# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2040006'
loop_
_audit_author_name
_audit_author_address
'Francisco Jose Fernandez de Cordova Martin'
;Instituto de Investigaciones Quimicas (CSIC US)
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-22 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         ?
_chemical_formula_sum            'C30 H50 B2 N2 Ni O2 P2'
_chemical_formula_weight         612.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3147 0.7232 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   9.2940(5)
_cell_length_b                   15.3277(7)
_cell_length_c                   11.7365(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.920(2)
_cell_angle_gamma                90
_cell_volume                     1590.82(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5944
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.75

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.392
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56087
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17565
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         23.664
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             8805
_reflns_number_gt                7840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.818
_reflns_Friedel_fraction_full    0.906

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+1.0895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8805
_refine_ls_number_parameters     486
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Ni1 Ni -0.00086(9) 0.25267(4) 0.49809(7) 0.01607(10) Uani 1 1 d . . . . .
B4 B 0.1841(7) 0.3040(3) 0.6406(5) 0.0277(11) Uani 1 1 d . . . . .
O2 O 0.2180(10) 0.2827(5) 0.7691(6) 0.0297(15) Uani 0.766(4) 1 d . . P A 1
O1 O 0.3034(7) 0.3697(4) 0.6382(5) 0.0268(13) Uani 0.766(4) 1 d . . P A 1
N1B N 0.183(5) 0.293(3) 0.747(4) 0.057(14) Uiso 0.234(4) 1 d . . P A 2
N2B N 0.258(3) 0.3650(18) 0.621(3) 0.025(6) Uiso 0.234(4) 1 d . . P A 2
C11 C 0.3312(6) 0.3348(3) 0.8284(4) 0.0300(10) Uani 1 1 d . . . . .
C12 C 0.3978(6) 0.3401(4) 0.9506(5) 0.0388(12) Uani 1 1 d . . . . .
H12 H 0.365241 0.304329 1.003985 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5153(7) 0.4002(4) 0.9927(6) 0.0462(15) Uani 1 1 d . . . . .
H13 H 0.563822 0.405512 1.076369 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5608(6) 0.4509(4) 0.9162(6) 0.0461(15) Uani 1 1 d . . . . .
H14 H 0.640574 0.491287 0.947977 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4948(6) 0.4461(4) 0.7913(6) 0.0390(12) Uani 1 1 d . . . . .
H15 H 0.527802 0.482044 0.738260 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3802(5) 0.3867(3) 0.7505(5) 0.0292(10) Uani 1 1 d . . . . .
B3 B -0.1658(7) 0.2022(3) 0.3668(5) 0.0287(11) Uani 1 1 d . . . . .
N1 N -0.2740(8) 0.1421(4) 0.3800(6) 0.0222(14) Uani 0.766(4) 1 d . . P A 1
N2 N -0.1889(9) 0.2143(5) 0.2417(6) 0.0220(13) Uani 0.766(4) 1 d . . P A 1
O1B O -0.313(2) 0.1408(13) 0.3560(18) 0.018(4) Uiso 0.234(4) 1 d . . P A 2
O2B O -0.230(2) 0.2225(18) 0.232(2) 0.026(6) Uiso 0.234(4) 1 d . . P A 2
C1 C -0.3708(5) 0.1197(3) 0.2615(4) 0.0262(9) Uani 1 1 d . . . . .
C2 C -0.4898(5) 0.0610(3) 0.2232(5) 0.0337(11) Uani 1 1 d . . . . .
H20 H -0.524469 0.029348 0.279237 0.040 Uiso 1 1 calc R U . . .
C3 C -0.5564(6) 0.0499(4) 0.1013(6) 0.0404(13) Uani 1 1 d . . . . .
H3 H -0.638181 0.010204 0.073105 0.049 Uiso 1 1 calc R U . . .
C4 C -0.5049(7) 0.0963(4) 0.0193(5) 0.0422(15) Uani 1 1 d . . . . .
H4 H -0.553214 0.087753 -0.063910 0.051 Uiso 1 1 calc R U . . .
C5 C -0.3839(6) 0.1551(4) 0.0559(5) 0.0347(11) Uani 1 1 d . . . . .
H5 H -0.348712 0.186294 -0.000227 0.042 Uiso 1 1 calc R U . . .
C6 C -0.3186(5) 0.1653(3) 0.1774(4) 0.0273(9) Uani 1 1 d . . . . .
P2 P 0.05006(16) 0.30904(10) 0.33672(13) 0.0184(4) Uani 0.766(4) 1 d . . P A 1
P1B P 0.1147(6) 0.3347(3) 0.3997(5) 0.0156(12) Uani 0.234(4) 1 d . . P A 2
C21A C -0.0922(9) 0.2659(5) 0.1971(6) 0.0306(15) Uani 0.766(4) 1 d . . P A 1
H21A H -0.148530 0.314092 0.146552 0.037 Uiso 0.766(4) 1 calc R U P A 1
H21B H -0.042516 0.230298 0.149558 0.037 Uiso 0.766(4) 1 calc R U P A 1
C21B C 0.274(3) 0.3911(18) 0.5052(18) 0.046(7) Uani 0.234(4) 1 d . . P A 2
H21C H 0.372033 0.371126 0.497003 0.056 Uiso 0.234(4) 1 calc R U P A 2
H21D H 0.266072 0.455093 0.494188 0.056 Uiso 0.234(4) 1 calc R U P A 2
C22 C 0.2277(6) 0.2713(4) 0.3116(4) 0.0271(9) Uani 1 1 d . . . . .
C23A C 0.2309(13) 0.1733(6) 0.3308(12) 0.061(3) Uani 0.766(4) 1 d . . P A 1
H23A H 0.139178 0.147205 0.276339 0.091 Uiso 0.766(4) 1 calc R U P A 1
H23B H 0.235669 0.160867 0.413817 0.091 Uiso 0.766(4) 1 calc R U P A 1
H23C H 0.319978 0.148584 0.314777 0.091 Uiso 0.766(4) 1 calc R U P A 1
C24A C 0.2434(8) 0.2876(7) 0.1863(6) 0.050(2) Uani 0.766(4) 1 d . . P A 1
H24A H 0.336992 0.260661 0.181472 0.076 Uiso 0.766(4) 1 calc R U P A 1
H24B H 0.246374 0.350489 0.172369 0.076 Uiso 0.766(4) 1 calc R U P A 1
H24C H 0.156762 0.261854 0.125350 0.076 Uiso 0.766(4) 1 calc R U P A 1
C25A C 0.3713(7) 0.3120(6) 0.4020(6) 0.0435(18) Uani 0.766(4) 1 d . . P A 1
H25A H 0.371067 0.299952 0.483937 0.065 Uiso 0.766(4) 1 calc R U P A 1
H25B H 0.371469 0.375162 0.389457 0.065 Uiso 0.766(4) 1 calc R U P A 1
H25C H 0.461873 0.286299 0.389471 0.065 Uiso 0.766(4) 1 calc R U P A 1
C23B C 0.275(4) 0.187(2) 0.374(2) 0.033(6) Uiso 0.234(4) 1 d . . P A 2
H23D H 0.317337 0.149475 0.324593 0.050 Uiso 0.234(4) 1 calc R U P A 2
H23E H 0.186504 0.158183 0.386232 0.050 Uiso 0.234(4) 1 calc R U P A 2
H23F H 0.350921 0.197398 0.451246 0.050 Uiso 0.234(4) 1 calc R U P A 2
C24B C 0.100(4) 0.230(2) 0.199(3) 0.063(9) Uiso 0.234(4) 1 d . . P A 2
H24D H 0.133399 0.233159 0.127834 0.094 Uiso 0.234(4) 1 calc R U P A 2
H24E H 0.005635 0.263524 0.184753 0.094 Uiso 0.234(4) 1 calc R U P A 2
H24F H 0.082021 0.169375 0.216088 0.094 Uiso 0.234(4) 1 calc R U P A 2
C25B C 0.340(2) 0.3161(15) 0.2800(19) 0.033(4) Uiso 0.234(4) 1 d . . P A 2
H25D H 0.429409 0.322064 0.350447 0.049 Uiso 0.234(4) 1 calc R U P A 2
H25E H 0.302701 0.374099 0.249862 0.049 Uiso 0.234(4) 1 calc R U P A 2
H25F H 0.366740 0.283608 0.217531 0.049 Uiso 0.234(4) 1 calc R U P A 2
C26 C 0.0162(5) 0.4304(3) 0.3168(5) 0.0283(10) Uani 1 1 d . . . . .
C27A C 0.0321(11) 0.4634(5) 0.1982(7) 0.0455(19) Uani 0.766(4) 1 d . . P A 1
H27A H -0.026498 0.425913 0.132720 0.068 Uiso 0.766(4) 1 calc R U P A 1
H27B H 0.138859 0.462135 0.201852 0.068 Uiso 0.766(4) 1 calc R U P A 1
H27C H -0.005854 0.523376 0.184111 0.068 Uiso 0.766(4) 1 calc R U P A 1
C28A C -0.1433(7) 0.4444(5) 0.3220(8) 0.046(2) Uani 0.766(4) 1 d . . P A 1
H28A H -0.172679 0.505359 0.303074 0.068 Uiso 0.766(4) 1 calc R U P A 1
H28B H -0.146991 0.430661 0.402614 0.068 Uiso 0.766(4) 1 calc R U P A 1
H28C H -0.213186 0.406142 0.263686 0.068 Uiso 0.766(4) 1 calc R U P A 1
C29A C 0.1267(8) 0.4809(4) 0.4204(6) 0.0372(16) Uani 0.766(4) 1 d . . P A 1
H29A H 0.230710 0.469817 0.420733 0.056 Uiso 0.766(4) 1 calc R U P A 1
H29B H 0.114706 0.461670 0.496582 0.056 Uiso 0.766(4) 1 calc R U P A 1
H29C H 0.105262 0.543529 0.409943 0.056 Uiso 0.766(4) 1 calc R U P A 1
C27B C 0.102(3) 0.4865(18) 0.259(3) 0.045(6) Uiso 0.234(4) 1 d . . P A 2
H27D H 0.117440 0.455965 0.190748 0.067 Uiso 0.234(4) 1 calc R U P A 2
H27E H 0.200693 0.500385 0.317299 0.067 Uiso 0.234(4) 1 calc R U P A 2
H27F H 0.045963 0.540609 0.232258 0.067 Uiso 0.234(4) 1 calc R U P A 2
C28B C -0.133(4) 0.414(2) 0.238(3) 0.062(8) Uiso 0.234(4) 1 d . . P A 2
H28D H -0.183570 0.469824 0.209886 0.093 Uiso 0.234(4) 1 calc R U P A 2
H28E H -0.191264 0.381589 0.280677 0.093 Uiso 0.234(4) 1 calc R U P A 2
H28F H -0.126788 0.379980 0.168997 0.093 Uiso 0.234(4) 1 calc R U P A 2
C29B C -0.009(4) 0.489(2) 0.423(3) 0.062(8) Uiso 0.234(4) 1 d . . P A 2
H29D H 0.084707 0.520079 0.463679 0.093 Uiso 0.234(4) 1 calc R U P A 2
H29E H -0.036124 0.450820 0.480310 0.093 Uiso 0.234(4) 1 calc R U P A 2
H29F H -0.090360 0.530711 0.389399 0.093 Uiso 0.234(4) 1 calc R U P A 2
P1 P -0.11914(15) 0.17209(9) 0.60083(13) 0.0155(3) Uani 0.766(4) 1 d . . P A 1
P2B P -0.0548(7) 0.1953(3) 0.6627(5) 0.0206(13) Uani 0.234(4) 1 d . . P A 2
C31A C -0.2940(6) 0.1240(4) 0.4913(5) 0.0212(10) Uani 0.766(4) 1 d . . P A 1
H31A H -0.300086 0.060376 0.503631 0.025 Uiso 0.766(4) 1 calc R U P A 1
H31B H -0.386687 0.152186 0.498497 0.025 Uiso 0.766(4) 1 calc R U P A 1
C31B C 0.081(4) 0.2421(18) 0.801(2) 0.043(7) Uani 0.234(4) 1 d . . P A 2
H31C H 0.029987 0.280297 0.844312 0.051 Uiso 0.234(4) 1 calc R U P A 2
H31D H 0.137666 0.195867 0.855468 0.051 Uiso 0.234(4) 1 calc R U P A 2
C32 C -0.0160(5) 0.0721(3) 0.6730(4) 0.0246(9) Uani 1 1 d . . . . .
C33B C -0.110(3) 0.0235(16) 0.578(2) 0.036(5) Uiso 0.234(4) 1 d . . P A 2
H33A H -0.061444 -0.032098 0.571272 0.054 Uiso 0.234(4) 1 calc R U P A 2
H33B H -0.128540 0.056371 0.503082 0.054 Uiso 0.234(4) 1 calc R U P A 2
H33C H -0.206824 0.012329 0.592659 0.054 Uiso 0.234(4) 1 calc R U P A 2
C34B C -0.029(4) 0.032(2) 0.793(3) 0.055(7) Uiso 0.234(4) 1 d . . P A 2
H34A H -0.135974 0.029012 0.788682 0.082 Uiso 0.234(4) 1 calc R U P A 2
H34B H 0.025770 0.068861 0.860220 0.082 Uiso 0.234(4) 1 calc R U P A 2
H34C H 0.014214 -0.026780 0.803410 0.082 Uiso 0.234(4) 1 calc R U P A 2
C35B C 0.152(3) 0.0645(19) 0.680(3) 0.048(6) Uiso 0.234(4) 1 d . . P A 2
H35A H 0.182267 0.003053 0.689148 0.071 Uiso 0.234(4) 1 calc R U P A 2
H35B H 0.213796 0.097898 0.748652 0.071 Uiso 0.234(4) 1 calc R U P A 2
H35C H 0.165668 0.087645 0.606165 0.071 Uiso 0.234(4) 1 calc R U P A 2
C33A C 0.0039(7) 0.0158(4) 0.5687(5) 0.0272(12) Uani 0.766(4) 1 d . . P A 1
H33D H 0.058855 -0.037759 0.601101 0.041 Uiso 0.766(4) 1 calc R U P A 1
H33E H 0.061090 0.048905 0.525622 0.041 Uiso 0.766(4) 1 calc R U P A 1
H33F H -0.095737 0.000800 0.513543 0.041 Uiso 0.766(4) 1 calc R U P A 1
C34A C -0.1049(8) 0.0183(4) 0.7386(6) 0.0302(14) Uani 0.766(4) 1 d . . P A 1
H34D H -0.054734 -0.038076 0.762229 0.045 Uiso 0.766(4) 1 calc R U P A 1
H34E H -0.207906 0.008577 0.685399 0.045 Uiso 0.766(4) 1 calc R U P A 1
H34F H -0.108998 0.049827 0.810179 0.045 Uiso 0.766(4) 1 calc R U P A 1
C35A C 0.1416(6) 0.0910(4) 0.7572(6) 0.0289(13) Uani 0.766(4) 1 d . . P A 1
H35D H 0.134075 0.129418 0.821874 0.043 Uiso 0.766(4) 1 calc R U P A 1
H35E H 0.201897 0.119691 0.712622 0.043 Uiso 0.766(4) 1 calc R U P A 1
H35F H 0.190360 0.036190 0.791205 0.043 Uiso 0.766(4) 1 calc R U P A 1
C36 C -0.2128(6) 0.2323(4) 0.7007(5) 0.0292(10) Uani 1 1 d . . . . .
C37A C -0.2618(8) 0.3214(4) 0.6441(7) 0.0267(13) Uani 0.766(4) 1 d . . P A 1
H37A H -0.315905 0.314113 0.558708 0.040 Uiso 0.766(4) 1 calc R U P A 1
H37B H -0.172403 0.358019 0.653788 0.040 Uiso 0.766(4) 1 calc R U P A 1
H37C H -0.328631 0.349350 0.683604 0.040 Uiso 0.766(4) 1 calc R U P A 1
C38A C -0.3386(7) 0.1875(5) 0.7306(6) 0.0332(14) Uani 0.766(4) 1 d . . P A 1
H38A H -0.390143 0.229158 0.768089 0.050 Uiso 0.766(4) 1 calc R U P A 1
H38B H -0.297871 0.139404 0.786202 0.050 Uiso 0.766(4) 1 calc R U P A 1
H38C H -0.410677 0.164426 0.657225 0.050 Uiso 0.766(4) 1 calc R U P A 1
C39A C -0.0888(7) 0.2558(4) 0.8240(6) 0.0346(14) Uani 0.766(4) 1 d . . P A 1
H39A H -0.131539 0.296982 0.868661 0.052 Uiso 0.766(4) 1 calc R U P A 1
H39B H -0.001014 0.282351 0.807968 0.052 Uiso 0.766(4) 1 calc R U P A 1
H39C H -0.057255 0.202519 0.871252 0.052 Uiso 0.766(4) 1 calc R U P A 1
C37B C -0.298(5) 0.303(3) 0.609(4) 0.078(14) Uiso 0.234(4) 1 d . . P A 2
H37D H -0.365868 0.336122 0.642666 0.116 Uiso 0.234(4) 1 calc R U P A 2
H37E H -0.358133 0.274554 0.534581 0.116 Uiso 0.234(4) 1 calc R U P A 2
H37F H -0.225066 0.342731 0.591750 0.116 Uiso 0.234(4) 1 calc R U P A 2
C38B C -0.236(4) 0.208(2) 0.822(3) 0.060(8) Uiso 0.234(4) 1 d . . P A 2
H38D H -0.191212 0.253973 0.880663 0.089 Uiso 0.234(4) 1 calc R U P A 2
H38E H -0.186524 0.152526 0.849756 0.089 Uiso 0.234(4) 1 calc R U P A 2
H38F H -0.344176 0.203791 0.811545 0.089 Uiso 0.234(4) 1 calc R U P A 2
C39B C -0.368(3) 0.1722(16) 0.612(2) 0.037(5) Uiso 0.234(4) 1 d . . P A 2
H39D H -0.370811 0.115053 0.648196 0.056 Uiso 0.234(4) 1 calc R U P A 2
H39E H -0.358258 0.164319 0.531406 0.056 Uiso 0.234(4) 1 calc R U P A 2
H39F H -0.461891 0.203869 0.605290 0.056 Uiso 0.234(4) 1 calc R U P A 2
H2 H 0.188(6) 0.240(3) 0.585(5) 0.011(12) Uiso 0.766(4) 1 d . . P A 1
H1 H 0.050(7) 0.331(4) 0.593(5) 0.027(15) Uiso 0.766(4) 1 d . . P A 1


_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
Ni1 B3 1.966(6) . ?
Ni1 B4 2.145(5) . ?
Ni1 P1B 2.197(5) . ?
Ni1 P1 2.2370(14) . ?
Ni1 P2 2.2603(15) . ?
Ni1 P2B 2.314(5) . ?
B4 N2B 1.22(3) . ?
B4 N1B 1.26(4) . ?
B4 O2 1.479(8) . ?
B4 O1 1.505(8) . ?
O2 C11 1.334(9) . ?
O1 C16 1.317(8) . ?
N1B C31B 1.51(6) . ?
N1B C11 1.55(5) . ?
N2B C21B 1.47(3) . ?
N2B C16 1.63(3) . ?
C11 C12 1.378(7) . ?
C11 C16 1.390(7) . ?
C12 C13 1.397(9) . ?
C13 C14 1.349(10) . ?
C14 C15 1.406(9) . ?
C15 C16 1.372(7) . ?
B3 N1 1.408(8) . ?
B3 N2 1.430(9) . ?
B3 O2B 1.54(3) . ?
B3 O1B 1.64(2) . ?
N1 C31A 1.402(9) . ?
N1 C1 1.446(8) . ?
N2 C21A 1.413(10) . ?
N2 C6 1.424(9) . ?
O1B C1 1.12(2) . ?
O2B C6 1.24(3) . ?
C1 C2 1.388(7) . ?
C1 C6 1.411(7) . ?
C2 C3 1.384(8) . ?
C3 C4 1.394(9) . ?
C4 C5 1.402(8) . ?
C5 C6 1.376(7) . ?
P2 C22 1.856(5) . ?
P2 C21A 1.881(7) . ?
P2 C26 1.889(5) . ?
P1B C21B 1.83(2) . ?
P1B C26 1.841(6) . ?
P1B C22 1.945(6) . ?
C22 C25B 1.39(2) . ?
C22 C23B 1.48(3) . ?
C22 C23A 1.519(10) . ?
C22 C24A 1.542(8) . ?
C22 C25A 1.557(9) . ?
C22 C24B 1.61(3) . ?
C26 C28B 1.43(3) . ?
C26 C27B 1.47(3) . ?
C26 C28A 1.518(8) . ?
C26 C27A 1.531(8) . ?
C26 C29A 1.538(8) . ?
C26 C29B 1.61(3) . ?
P1 C32 1.867(4) . ?
P1 C31A 1.885(6) . ?
P1 C36 1.900(5) . ?
P2B C36 1.755(8) . ?
P2B C31B 1.87(3) . ?
P2B C32 1.919(6) . ?
C32 C33B 1.40(2) . ?
C32 C35A 1.521(7) . ?
C32 C34A 1.533(8) . ?
C32 C35B 1.54(3) . ?
C32 C33A 1.555(8) . ?
C32 C34B 1.57(3) . ?
C36 C38A 1.488(8) . ?
C36 C37A 1.526(9) . ?
C36 C38B 1.54(3) . ?
C36 C37B 1.56(5) . ?
C36 C39A 1.589(9) . ?
C36 C39B 1.76(2) . ?

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
B3 Ni1 B4 178.0(3) . . ?
B3 Ni1 P1B 101.7(2) . . ?
B4 Ni1 P1B 78.2(2) . . ?
B3 Ni1 P1 79.12(16) . . ?
B4 Ni1 P1 101.00(15) . . ?
B3 Ni1 P2 78.91(16) . . ?
B4 Ni1 P2 100.90(15) . . ?
P1 Ni1 P2 157.98(8) . . ?
B3 Ni1 P2B 100.8(2) . . ?
B4 Ni1 P2B 79.4(2) . . ?
P1B Ni1 P2B 157.3(2) . . ?
N2B B4 N1B 117(3) . . ?
O2 B4 O1 103.9(5) . . ?
N2B B4 Ni1 119.5(14) . . ?
N1B B4 Ni1 118(2) . . ?
O2 B4 Ni1 125.6(4) . . ?
O1 B4 Ni1 130.5(4) . . ?
C11 O2 B4 106.6(5) . . ?
C16 O1 B4 106.8(5) . . ?
B4 N1B C31B 133(4) . . ?
B4 N1B C11 106(3) . . ?
C31B N1B C11 121(3) . . ?
B4 N2B C21B 128(2) . . ?
B4 N2B C16 104.4(19) . . ?
C21B N2B C16 124.6(19) . . ?
O2 C11 C12 127.4(5) . . ?
O2 C11 C16 111.4(5) . . ?
C12 C11 C16 121.2(5) . . ?
C12 C11 N1B 133.9(17) . . ?
C16 C11 N1B 103.8(17) . . ?
C11 C12 C13 117.3(6) . . ?
C14 C13 C12 121.0(6) . . ?
C13 C14 C15 122.6(6) . . ?
C16 C15 C14 116.2(6) . . ?
O1 C16 C15 127.2(6) . . ?
O1 C16 C11 111.1(5) . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 N2B 134.9(11) . . ?
C11 C16 N2B 102.9(10) . . ?
N1 B3 N2 108.1(5) . . ?
O2B B3 O1B 89.2(12) . . ?
N1 B3 Ni1 125.6(4) . . ?
N2 B3 Ni1 126.1(4) . . ?
O2B B3 Ni1 133.4(10) . . ?
O1B B3 Ni1 136.1(8) . . ?
C31A N1 B3 122.4(5) . . ?
C31A N1 C1 128.8(5) . . ?
B3 N1 C1 107.7(5) . . ?
C21A N2 C6 129.1(6) . . ?
C21A N2 B3 122.8(6) . . ?
C6 N2 B3 108.1(6) . . ?
C1 O1B B3 112.1(16) . . ?
C6 O2B B3 111.9(19) . . ?
O1B C1 C2 126.7(12) . . ?
O1B C1 C6 112.8(11) . . ?
C2 C1 C6 120.3(5) . . ?
C2 C1 N1 131.5(5) . . ?
C6 C1 N1 108.0(4) . . ?
C3 C2 C1 118.2(6) . . ?
C2 C3 C4 120.7(5) . . ?
C3 C4 C5 122.0(5) . . ?
C6 C5 C4 116.6(5) . . ?
O2B C6 C5 128.8(13) . . ?
O2B C6 C1 107.8(13) . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 N2 129.8(5) . . ?
C1 C6 N2 107.9(5) . . ?
C22 P2 C21A 100.0(3) . . ?
C22 P2 C26 114.2(2) . . ?
C21A P2 C26 101.1(3) . . ?
C22 P2 Ni1 116.11(17) . . ?
C21A P2 Ni1 108.9(2) . . ?
C26 P2 Ni1 114.21(18) . . ?
C21B P1B C26 98.6(9) . . ?
C21B P1B C22 97.9(9) . . ?
C26 P1B C22 112.2(3) . . ?
C21B P1B Ni1 109.9(6) . . ?
C26 P1B Ni1 119.3(3) . . ?
C22 P1B Ni1 115.2(3) . . ?
N2 C21A P2 103.3(5) . . ?
N2B C21B P1B 101.7(15) . . ?
C25B C22 C23B 115.4(16) . . ?
C23A C22 C24A 107.3(7) . . ?
C23A C22 C25A 108.7(7) . . ?
C24A C22 C25A 105.8(5) . . ?
C25B C22 C24B 113.6(16) . . ?
C23B C22 C24B 95.4(17) . . ?
C23A C22 P2 105.2(5) . . ?
C24A C22 P2 116.8(4) . . ?
C25A C22 P2 112.7(4) . . ?
C25B C22 P1B 117.9(10) . . ?
C23B C22 P1B 107.4(12) . . ?
C24B C22 P1B 104.3(13) . . ?
C28B C26 C27B 111.1(19) . . ?
C28A C26 C27A 111.0(5) . . ?
C28A C26 C29A 108.7(6) . . ?
C27A C26 C29A 108.9(5) . . ?
C28B C26 C29B 104.8(19) . . ?
C27B C26 C29B 104.9(17) . . ?
C28B C26 P1B 115.4(14) . . ?
C27B C26 P1B 117.2(12) . . ?
C29B C26 P1B 101.6(12) . . ?
C28A C26 P2 105.2(4) . . ?
C27A C26 P2 112.3(4) . . ?
C29A C26 P2 110.7(4) . . ?
C32 P1 C31A 101.7(2) . . ?
C32 P1 C36 112.8(2) . . ?
C31A P1 C36 98.5(3) . . ?
C32 P1 Ni1 115.39(16) . . ?
C31A P1 Ni1 108.18(19) . . ?
C36 P1 Ni1 117.31(19) . . ?
C36 P2B C31B 93.0(11) . . ?
C36 P2B C32 117.2(4) . . ?
C31B P2B C32 105.0(9) . . ?
C36 P2B Ni1 120.2(3) . . ?
C31B P2B Ni1 108.4(9) . . ?
C32 P2B Ni1 110.0(3) . . ?
N1 C31A P1 102.9(4) . . ?
N1B C31B P2B 100(2) . . ?
C35A C32 C34A 109.7(5) . . ?
C33B C32 C35B 112.0(15) . . ?
C35A C32 C33A 107.0(4) . . ?
C34A C32 C33A 108.0(4) . . ?
C33B C32 C34B 107.6(16) . . ?
C35B C32 C34B 106.3(17) . . ?
C35A C32 P1 113.3(3) . . ?
C34A C32 P1 112.9(4) . . ?
C33A C32 P1 105.5(3) . . ?
C33B C32 P2B 114.4(10) . . ?
C35B C32 P2B 104.2(11) . . ?
C34B C32 P2B 112.1(13) . . ?
C38A C36 C37A 111.4(5) . . ?
C38B C36 C37B 128(2) . . ?
C38A C36 C39A 107.0(5) . . ?
C37A C36 C39A 103.2(5) . . ?
C38B C36 P2B 121.4(13) . . ?
C37B C36 P2B 109.7(17) . . ?
C38B C36 C39B 95.9(15) . . ?
C37B C36 C39B 78.6(19) . . ?
P2B C36 C39B 106.1(9) . . ?
C38A C36 P1 117.6(4) . . ?
C37A C36 P1 107.4(4) . . ?
C39A C36 P1 109.3(4) . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.071


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ar00320a_0m
_database_code_depnum_ccdc_archive 'CCDC 2040007'
loop_
_audit_author_name
_audit_author_address
'Francisco Jose Fernandez de Cordova Martin'
;Instituto de Investigaciones Quimicas (CSIC US)
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 B2 N2 O4'
_chemical_formula_sum            'C20 H24 B2 N2 O4'
_chemical_formula_weight         378.03
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.273(2)
_cell_length_b                   18.201(4)
_cell_length_c                   11.690(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.121(8)
_cell_angle_gamma                90
_cell_volume                     1895.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    208.0
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.8385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24762
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      208.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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           1.4
_diffrn_source_power             0.07
_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                4343
_reflns_number_total             5723
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.047
_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)+(0.0692P)²+0.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C20(H20A,
 H20B), C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C4(H4), C11(H11), C12(H12), C3(H3)
;
_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
O1 O 0.32173(11) 0.35133(5) 0.13573(8) 0.0443(2) Uani 1 1 d . . . . .
O4 O 0.65271(11) 0.51491(5) 0.36673(7) 0.0403(2) Uani 1 1 d . . . . .
B2 B 0.56616(16) 0.48714(8) 0.25188(11) 0.0337(3) Uani 1 1 d . . . . .
O3 O 0.60154(10) 0.53215(5) 0.16004(7) 0.0375(2) Uani 1 1 d . . . . .
O2 O 0.39974(11) 0.35141(5) 0.34486(8) 0.0439(2) Uani 1 1 d . . . . .
N1 N 0.39319(12) 0.47663(6) 0.24041(9) 0.0353(2) Uani 1 1 d . . . . .
N2 N 0.58578(11) 0.39951(6) 0.23611(9) 0.0348(2) Uani 1 1 d . . . . .
C5 C 0.06061(19) 0.21003(9) 0.1842(2) 0.0638(5) Uani 1 1 d . . . . .
H5 H -0.017317 0.178394 0.144391 0.077 Uiso 1 1 calc R U . . .
C6 C 0.12817(17) 0.25553(8) 0.11765(16) 0.0525(4) Uani 1 1 d . . . . .
H6 H 0.098158 0.254829 0.033959 0.063 Uiso 1 1 calc R U . . .
C1 C 0.24044(14) 0.30134(7) 0.18003(13) 0.0403(3) Uani 1 1 d . . . . .
C8 C 0.74671(14) 0.56683(7) 0.34184(11) 0.0357(3) Uani 1 1 d . . . . .
C9 C 0.85656(16) 0.60609(8) 0.42120(13) 0.0476(3) Uani 1 1 d . . . . .
H9 H 0.875529 0.599756 0.503863 0.057 Uiso 1 1 calc R U . . .
C10 C 0.93917(18) 0.65608(8) 0.37335(16) 0.0551(4) Uani 1 1 d . . . . .
H10 H 1.015609 0.683800 0.424962 0.066 Uiso 1 1 calc R U . . .
C4 C 0.10616(19) 0.21056(8) 0.3079(2) 0.0628(5) Uani 1 1 d . . . . .
H4 H 0.058277 0.179353 0.350023 0.075 Uiso 1 1 calc R U . . .
C16 C 0.28690(15) 0.50761(8) 0.12992(13) 0.0452(3) Uani 1 1 d . . . . .
H16A H 0.287241 0.477925 0.060058 0.054 Uiso 1 1 calc R U . . .
H16B H 0.313804 0.558300 0.116391 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1351(2) 0.50456(15) 0.1546(2) 0.0792(6) Uani 1 1 d . . . . .
H15A H 0.077983 0.549429 0.126166 0.095 Uiso 1 1 calc R U . . .
H15B H 0.077455 0.462311 0.114180 0.095 Uiso 1 1 calc R U . . .
C14 C 0.1644(2) 0.49745(15) 0.28685(19) 0.0780(6) Uani 1 1 d . . . . .
H14A H 0.130907 0.449409 0.307439 0.094 Uiso 1 1 calc R U . . .
H14B H 0.111254 0.535896 0.317622 0.094 Uiso 1 1 calc R U . . .
C13 C 0.33351(17) 0.50565(9) 0.33859(14) 0.0484(3) Uani 1 1 d . . . . .
H13A H 0.361699 0.557194 0.356042 0.058 Uiso 1 1 calc R U . . .
H13B H 0.370113 0.476573 0.411460 0.058 Uiso 1 1 calc R U . . .
C7 C 0.71692(13) 0.57701(6) 0.21942(11) 0.0343(2) Uani 1 1 d . . . . .
C11 C 0.91041(17) 0.66537(8) 0.25183(16) 0.0533(4) Uani 1 1 d . . . . .
H11 H 0.968735 0.698864 0.222590 0.064 Uiso 1 1 calc R U . . .
C12 C 0.79700(16) 0.62632(7) 0.17136(13) 0.0435(3) Uani 1 1 d . . . . .
H12 H 0.776222 0.633239 0.088689 0.052 Uiso 1 1 calc R U . . .
C20 C 0.62066(16) 0.37799(8) 0.12240(12) 0.0433(3) Uani 1 1 d . . . . .
H20A H 0.573328 0.411904 0.057756 0.052 Uiso 1 1 calc R U . . .
H20B H 0.585802 0.327977 0.098647 0.052 Uiso 1 1 calc R U . . .
C19 C 0.79107(18) 0.38269(12) 0.15262(17) 0.0639(5) Uani 1 1 d . . . . .
H19A H 0.822372 0.429985 0.127317 0.077 Uiso 1 1 calc R U . . .
H19B H 0.831214 0.343088 0.113609 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8454(2) 0.37485(13) 0.28794(19) 0.0738(5) Uani 1 1 d . . . . .
H18A H 0.913659 0.332860 0.309998 0.089 Uiso 1 1 calc R U . . .
H18B H 0.898721 0.419314 0.323855 0.089 Uiso 1 1 calc R U . . .
C17 C 0.70707(16) 0.36316(8) 0.33031(14) 0.0487(3) Uani 1 1 d . . . . .
H17A H 0.686280 0.310703 0.336033 0.058 Uiso 1 1 calc R U . . .
H17B H 0.718535 0.386221 0.408080 0.058 Uiso 1 1 calc R U . . .
C2 C 0.28666(15) 0.30148(7) 0.30421(12) 0.0396(3) Uani 1 1 d . . . . .
C3 C 0.22096(18) 0.25625(8) 0.37063(16) 0.0505(4) Uani 1 1 d . . . . .
H3 H 0.252553 0.256440 0.454308 0.061 Uiso 1 1 calc R U . . .
B1 B 0.41746(16) 0.38862(8) 0.23915(12) 0.0366(3) Uani 1 1 d . . . . .


_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 C1 1.3715(16) . ?
O1 B1 1.4540(16) . ?
O4 B2 1.4505(15) . ?
O4 C8 1.3705(15) . ?
B2 O3 1.4585(15) . ?
B2 N1 1.5835(17) . ?
B2 N2 1.6215(18) . ?
O3 C7 1.3714(14) . ?
O2 C2 1.3691(16) . ?
O2 B1 1.4578(16) . ?
N1 C16 1.5002(16) . ?
N1 C13 1.5018(17) . ?
N1 B1 1.6182(19) . ?
N2 C20 1.5046(17) . ?
N2 C17 1.4925(16) . ?
N2 B1 1.5836(18) . ?
C5 H5 0.9400 . ?
C5 C6 1.398(2) . ?
C5 C4 1.390(3) . ?
C6 H6 0.9400 . ?
C6 C1 1.3745(19) . ?
C1 C2 1.395(2) . ?
C8 C9 1.3727(17) . ?
C8 C7 1.3926(18) . ?
C9 H9 0.9400 . ?
C9 C10 1.402(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.381(2) . ?
C4 H4 0.9400 . ?
C4 C3 1.389(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C15 1.514(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C14 1.499(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C13 1.523(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C7 C12 1.3799(18) . ?
C11 H11 0.9400 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C19 1.523(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C18 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C17 1.513(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C2 C3 1.3836(19) . ?
C3 H3 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 B1 105.57(10) . . ?
C8 O4 B2 105.35(9) . . ?
O4 B2 O3 107.82(10) . . ?
O4 B2 N1 114.05(10) . . ?
O4 B2 N2 113.41(10) . . ?
O3 B2 N1 115.79(10) . . ?
O3 B2 N2 114.42(10) . . ?
N1 B2 N2 90.83(9) . . ?
C7 O3 B2 105.37(9) . . ?
C2 O2 B1 105.65(10) . . ?
B2 N1 B1 88.87(9) . . ?
C16 N1 B2 115.81(10) . . ?
C16 N1 C13 103.43(11) . . ?
C16 N1 B1 115.08(10) . . ?
C13 N1 B2 118.19(10) . . ?
C13 N1 B1 115.90(10) . . ?
C20 N2 B2 114.51(10) . . ?
C20 N2 B1 116.25(10) . . ?
C17 N2 B2 115.94(10) . . ?
C17 N2 C20 103.51(11) . . ?
C17 N2 B1 118.26(10) . . ?
B1 N2 B2 88.75(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.43(15) . . ?
C5 C6 H6 121.5 . . ?
C1 C6 C5 117.03(16) . . ?
C1 C6 H6 121.5 . . ?
O1 C1 C6 128.08(14) . . ?
O1 C1 C2 110.45(11) . . ?
C6 C1 C2 121.46(13) . . ?
O4 C8 C9 127.72(12) . . ?
O4 C8 C7 110.71(10) . . ?
C9 C8 C7 121.57(12) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 116.95(14) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.27(13) . . ?
C11 C10 H10 119.4 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.37(15) . . ?
C3 C4 H4 119.3 . . ?
N1 C16 H16A 110.9 . . ?
N1 C16 H16B 110.9 . . ?
N1 C16 C15 104.20(12) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C14 C15 C16 106.74(15) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C15 C14 C13 105.83(15) . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
N1 C13 C14 102.67(13) . . ?
N1 C13 H13A 111.2 . . ?
N1 C13 H13B 111.2 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
O3 C7 C8 110.20(10) . . ?
O3 C7 C12 127.84(12) . . ?
C12 C7 C8 121.96(12) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.68(14) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 116.55(13) . . ?
C7 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
N2 C20 H20A 110.9 . . ?
N2 C20 H20B 110.9 . . ?
N2 C20 C19 104.13(11) . . ?
H20A C20 H20B 108.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C20 C19 C18 104.93(14) . . ?
H19A C19 H19B 108.8 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C17 C18 C19 106.63(14) . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
N2 C17 C18 103.29(13) . . ?
N2 C17 H17A 111.1 . . ?
N2 C17 H17B 111.1 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
O2 C2 C1 110.29(11) . . ?
O2 C2 C3 127.90(14) . . ?
C3 C2 C1 121.80(13) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 C4 116.90(16) . . ?
C2 C3 H3 121.6 . . ?
O1 B1 O2 107.55(10) . . ?
O1 B1 N1 114.54(10) . . ?
O1 B1 N2 114.69(11) . . ?
O2 B1 N1 113.79(11) . . ?
O2 B1 N2 114.89(10) . . ?
N2 B1 N1 90.95(9) . . ?

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
O1 C1 C2 O2 -0.15(15) . . . . ?
O1 C1 C2 C3 179.39(12) . . . . ?
O4 B2 O3 C7 7.31(13) . . . . ?
O4 B2 N1 C16 132.08(12) . . . . ?
O4 B2 N1 C13 8.58(16) . . . . ?
O4 B2 N1 B1 -110.44(11) . . . . ?
O4 B2 N2 C20 -130.68(11) . . . . ?
O4 B2 N2 C17 -10.19(15) . . . . ?
O4 B2 N2 B1 110.88(11) . . . . ?
O4 C8 C9 C10 179.54(13) . . . . ?
O4 C8 C7 O3 0.28(15) . . . . ?
O4 C8 C7 C12 -179.74(12) . . . . ?
B2 O4 C8 C9 -176.19(14) . . . . ?
B2 O4 C8 C7 4.33(14) . . . . ?
B2 O3 C7 C8 -4.74(13) . . . . ?
B2 O3 C7 C12 175.29(13) . . . . ?
B2 N1 C16 C15 -168.31(14) . . . . ?
B2 N1 C13 C14 170.70(13) . . . . ?
B2 N1 B1 O1 -123.74(11) . . . . ?
B2 N1 B1 O2 111.96(11) . . . . ?
B2 N1 B1 N2 -5.90(8) . . . . ?
B2 N2 C20 C19 87.34(14) . . . . ?
B2 N2 C17 C18 -85.44(15) . . . . ?
B2 N2 B1 O1 123.46(11) . . . . ?
B2 N2 B1 O2 -111.14(11) . . . . ?
B2 N2 B1 N1 5.76(8) . . . . ?
O3 B2 N1 C16 6.08(16) . . . . ?
O3 B2 N1 C13 -117.42(12) . . . . ?
O3 B2 N1 B1 123.56(11) . . . . ?
O3 B2 N2 C20 -6.44(14) . . . . ?
O3 B2 N2 C17 114.06(12) . . . . ?
O3 B2 N2 B1 -124.87(11) . . . . ?
O3 C7 C12 C11 -179.68(13) . . . . ?
O2 C2 C3 C4 179.32(14) . . . . ?
N1 B2 O3 C7 136.42(11) . . . . ?
N1 B2 N2 C20 112.55(10) . . . . ?
N1 B2 N2 C17 -126.96(11) . . . . ?
N1 B2 N2 B1 -5.89(8) . . . . ?
N1 C16 C15 C14 18.9(2) . . . . ?
N2 B2 O3 C7 -119.86(11) . . . . ?
N2 B2 N1 C16 -111.72(11) . . . . ?
N2 B2 N1 C13 124.78(11) . . . . ?
N2 B2 N1 B1 5.76(8) . . . . ?
N2 C20 C19 C18 22.86(18) . . . . ?
C5 C6 C1 O1 -179.03(14) . . . . ?
C5 C6 C1 C2 1.1(2) . . . . ?
C5 C4 C3 C2 0.5(2) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C6 C1 C2 O2 179.76(13) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C1 O1 B1 O2 6.69(15) . . . . ?
C1 O1 B1 N1 -120.86(11) . . . . ?
C1 O1 B1 N2 135.84(11) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C8 O4 B2 O3 -7.14(13) . . . . ?
C8 O4 B2 N1 -137.22(11) . . . . ?
C8 O4 B2 N2 120.62(11) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
C9 C8 C7 O3 -179.24(12) . . . . ?
C9 C8 C7 C12 0.7(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C16 N1 C13 C14 41.22(15) . . . . ?
C16 N1 B1 O1 -5.60(15) . . . . ?
C16 N1 B1 O2 -129.90(11) . . . . ?
C16 N1 B1 N2 112.23(10) . . . . ?
C16 C15 C14 C13 6.6(2) . . . . ?
C15 C14 C13 N1 -29.4(2) . . . . ?
C13 N1 C16 C15 -37.39(16) . . . . ?
C13 N1 B1 O1 115.22(13) . . . . ?
C13 N1 B1 O2 -9.08(15) . . . . ?
C13 N1 B1 N2 -126.94(11) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C20 N2 C17 C18 40.82(15) . . . . ?
C20 N2 B1 O1 6.59(16) . . . . ?
C20 N2 B1 O2 131.99(12) . . . . ?
C20 N2 B1 N1 -111.11(11) . . . . ?
C20 C19 C18 C17 2.1(2) . . . . ?
C19 C18 C17 N2 -26.36(19) . . . . ?
C17 N2 C20 C19 -39.82(14) . . . . ?
C17 N2 B1 O1 -117.52(13) . . . . ?
C17 N2 B1 O2 7.88(17) . . . . ?
C17 N2 B1 N1 124.78(11) . . . . ?
C2 O2 B1 O1 -6.79(14) . . . . ?
C2 O2 B1 N1 121.19(11) . . . . ?
C2 O2 B1 N2 -135.83(11) . . . . ?
B1 O1 C1 C6 175.97(14) . . . . ?
B1 O1 C1 C2 -4.13(15) . . . . ?
B1 O2 C2 C1 4.35(15) . . . . ?
B1 O2 C2 C3 -175.15(14) . . . . ?
B1 N1 C16 C15 90.03(16) . . . . ?
B1 N1 C13 C14 -85.69(15) . . . . ?
B1 N2 C20 C19 -171.23(12) . . . . ?
B1 N2 C17 C18 171.02(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ar00220a_0ma
_database_code_depnum_ccdc_archive 'CCDC 2040008'
loop_
_audit_author_name
_audit_author_address
'Francisco Jose Fernandez de Cordova Martin'
;Instituto de Investigaciones Quimicas (CSIC US)
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H47 B N3 Ni P2, C12 H8 B O4'
_chemical_formula_sum            'C36 H55 B2 N3 Ni O4 P2'
_chemical_formula_weight         736.10
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'

_cell_length_a                   17.5213(7)
_cell_length_b                   20.1284(7)
_cell_length_c                   12.3444(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4353.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.9068.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9257
_reflns_number_total             10775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 3610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.005
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C26(H26), C27(H27), C30(H30),
 C31(H31), C32(H32), C33(H33), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), C40(H40A,H40B,H40C), C3(H3D,H3E,H3F), C4(H4A,H4B,H4C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_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
Ni1 Ni 0.75629(2) 0.45721(2) 0.66155(3) 0.02481(9) Uani 1 1 d . . . . .
P1 P 0.74884(4) 0.55157(3) 0.56845(6) 0.02724(15) Uani 1 1 d . . . . .
P2 P 0.80395(4) 0.38505(4) 0.77966(6) 0.02518(15) Uani 1 1 d . . . . .
O1 O 0.64932(12) 0.26562(11) 0.4814(2) 0.0341(5) Uani 1 1 d . . . . .
O2 O 0.55470(12) 0.30391(11) 0.6152(2) 0.0358(5) Uani 1 1 d . . . . .
O3 O 0.52956(12) 0.30360(13) 0.4214(2) 0.0404(6) Uani 1 1 d . . . . .
O4 O 0.53502(13) 0.20166(11) 0.5283(2) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.82442(14) 0.58474(13) 0.7414(2) 0.0310(6) Uani 1 1 d . . . . .
N2 N 0.84992(15) 0.49810(13) 0.8538(2) 0.0336(6) Uani 1 1 d . . . . .
N3 N 0.68525(16) 0.39959(13) 0.5762(2) 0.0362(6) Uani 1 1 d . . . . .
H3A H 0.673510 0.419997 0.512600 0.043 Uiso 1 1 calc R U . . .
H3B H 0.641780 0.392645 0.614943 0.043 Uiso 1 1 calc R U . . .
H3C H 0.708164 0.359918 0.562352 0.043 Uiso 1 1 calc R U . . .
C1 C 0.65018(19) 0.58323(17) 0.5371(3) 0.0419(8) Uani 1 1 d . . . . .
C40 C 0.6126(2) 0.5472(2) 0.4423(4) 0.0622(12) Uani 1 1 d . . . . .
H40A H 0.641638 0.555825 0.375899 0.093 Uiso 1 1 calc R U . . .
H40B H 0.560212 0.563317 0.433346 0.093 Uiso 1 1 calc R U . . .
H40C H 0.611866 0.499336 0.456749 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6488(2) 0.65849(19) 0.5125(4) 0.0587(12) Uani 1 1 d . . . . .
H3D H 0.668100 0.683030 0.575350 0.088 Uiso 1 1 calc R U . . .
H3E H 0.596298 0.672410 0.497117 0.088 Uiso 1 1 calc R U . . .
H3F H 0.681072 0.667752 0.449465 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6039(2) 0.5711(2) 0.6384(4) 0.0632(12) Uani 1 1 d . . . . .
H4A H 0.599466 0.523154 0.651037 0.095 Uiso 1 1 calc R U . . .
H4B H 0.552855 0.590245 0.629535 0.095 Uiso 1 1 calc R U . . .
H4C H 0.629300 0.591923 0.700432 0.095 Uiso 1 1 calc R U . . .
C5 C 0.81094(17) 0.54848(17) 0.4449(3) 0.0339(6) Uani 1 1 d . . . . .
C6 C 0.89380(18) 0.5411(2) 0.4849(3) 0.0463(9) Uani 1 1 d . . . . .
H6A H 0.908635 0.581042 0.525142 0.069 Uiso 1 1 calc R U . . .
H6B H 0.927825 0.535377 0.422574 0.069 Uiso 1 1 calc R U . . .
H6C H 0.897659 0.502237 0.532362 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7921(2) 0.48633(18) 0.3794(3) 0.0450(8) Uani 1 1 d . . . . .
H7A H 0.803632 0.446742 0.422641 0.067 Uiso 1 1 calc R U . . .
H7B H 0.822673 0.485806 0.313010 0.067 Uiso 1 1 calc R U . . .
H7C H 0.737717 0.486509 0.360601 0.067 Uiso 1 1 calc R U . . .
C8 C 0.8053(2) 0.61049(18) 0.3735(3) 0.0458(8) Uani 1 1 d . . . . .
H8A H 0.754140 0.613185 0.341848 0.069 Uiso 1 1 calc R U . . .
H8B H 0.843344 0.607831 0.315404 0.069 Uiso 1 1 calc R U . . .
H8C H 0.814960 0.650134 0.417509 0.069 Uiso 1 1 calc R U . . .
C9 C 0.78892(19) 0.62074(14) 0.6527(3) 0.0347(7) Uani 1 1 d . . . . .
H9A H 0.826933 0.647004 0.611661 0.042 Uiso 1 1 calc R U . . .
H9B H 0.748130 0.650669 0.679155 0.042 Uiso 1 1 calc R U . . .
C10 C 0.85998(16) 0.60980(15) 0.8339(3) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.87791(18) 0.67462(17) 0.8626(3) 0.0377(8) Uani 1 1 d . . . . .
H11 H 0.866978 0.710860 0.815827 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9126(2) 0.68438(19) 0.9630(3) 0.0459(9) Uani 1 1 d . . . . .
H12 H 0.925563 0.728189 0.984916 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9287(2) 0.6314(2) 1.0318(3) 0.0523(10) Uani 1 1 d . . . . .
H13 H 0.951975 0.639773 1.099959 0.063 Uiso 1 1 calc R U . . .
C14 C 0.9112(2) 0.56560(19) 1.0020(3) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.922460 0.529333 1.048558 0.054 Uiso 1 1 calc R U . . .
C15 C 0.87695(17) 0.55578(16) 0.9023(3) 0.0339(7) Uani 1 1 d . . . . .
B1 B 0.8148(2) 0.51437(17) 0.7532(3) 0.0305(7) Uani 1 1 d . . . . .
C17 C 0.8455(2) 0.43197(16) 0.8967(3) 0.0373(7) Uani 1 1 d . . . . .
H17A H 0.811692 0.430009 0.960927 0.045 Uiso 1 1 calc R U . . .
H17B H 0.896579 0.414828 0.916438 0.045 Uiso 1 1 calc R U . . .
C18 C 0.88726(18) 0.34134(16) 0.7166(3) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.95214(18) 0.3926(2) 0.7040(4) 0.0470(9) Uani 1 1 d . . . . .
H19A H 0.932947 0.431715 0.665345 0.070 Uiso 1 1 calc R U . . .
H19B H 0.994198 0.372756 0.662880 0.070 Uiso 1 1 calc R U . . .
H19C H 0.970488 0.405923 0.775793 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8626(2) 0.3186(2) 0.6028(3) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.817638 0.289963 0.608645 0.066 Uiso 1 1 calc R U . . .
H20B H 0.904418 0.293915 0.568727 0.066 Uiso 1 1 calc R U . . .
H20C H 0.850207 0.357600 0.558579 0.066 Uiso 1 1 calc R U . . .
C21 C 0.9180(2) 0.28195(18) 0.7817(4) 0.0468(9) Uani 1 1 d . . . . .
H21A H 0.928834 0.296011 0.856180 0.070 Uiso 1 1 calc R U . . .
H21B H 0.965040 0.265594 0.747986 0.070 Uiso 1 1 calc R U . . .
H21C H 0.879815 0.246400 0.782546 0.070 Uiso 1 1 calc R U . . .
C22 C 0.73679(16) 0.32531(15) 0.8485(2) 0.0310(6) Uani 1 1 d . . . . .
C23 C 0.7695(2) 0.29555(18) 0.9525(3) 0.0429(8) Uani 1 1 d . . . . .
H23A H 0.814741 0.269031 0.935106 0.064 Uiso 1 1 calc R U . . .
H23B H 0.730971 0.267125 0.986677 0.064 Uiso 1 1 calc R U . . .
H23C H 0.783602 0.331395 1.002282 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6666(2) 0.36684(19) 0.8762(3) 0.0449(9) Uani 1 1 d . . . . .
H24A H 0.681767 0.404288 0.922134 0.067 Uiso 1 1 calc R U . . .
H24B H 0.629511 0.339232 0.914863 0.067 Uiso 1 1 calc R U . . .
H24C H 0.643577 0.383694 0.809259 0.067 Uiso 1 1 calc R U . . .
C25 C 0.71234(19) 0.26862(17) 0.7730(3) 0.0371(7) Uani 1 1 d . . . . .
H25A H 0.690164 0.287238 0.706702 0.056 Uiso 1 1 calc R U . . .
H25B H 0.674299 0.240871 0.809579 0.056 Uiso 1 1 calc R U . . .
H25C H 0.756933 0.241534 0.754361 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7139(2) 0.3454(2) 0.2314(4) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.757948 0.354817 0.189174 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7218(2) 0.31008(19) 0.3275(3) 0.0457(9) Uani 1 1 d . . . . .
H27 H 0.770169 0.295226 0.352414 0.055 Uiso 1 1 calc R U . . .
C28 C 0.65591(18) 0.29776(16) 0.3850(3) 0.0340(7) Uani 1 1 d . . . . .
C29 C 0.51064(17) 0.26340(18) 0.6776(3) 0.0377(8) Uani 1 1 d . . . . .
C30 C 0.4786(2) 0.2763(2) 0.7768(3) 0.0503(9) Uani 1 1 d . . . . .
H30 H 0.486774 0.317491 0.812544 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4334(2) 0.2266(3) 0.8235(4) 0.0601(12) Uani 1 1 d . . . . .
H31 H 0.409723 0.234598 0.891526 0.072 Uiso 1 1 calc R U . . .
C32 C 0.6429(3) 0.3670(2) 0.1957(3) 0.0616(12) Uani 1 1 d . . . . .
H32 H 0.639197 0.390218 0.128834 0.074 Uiso 1 1 calc R U . . .
C33 C 0.5772(2) 0.3554(2) 0.2561(3) 0.0506(9) Uani 1 1 d . . . . .
H33 H 0.528726 0.370984 0.232548 0.061 Uiso 1 1 calc R U . . .
C34 C 0.58495(18) 0.32117(17) 0.3495(3) 0.0364(7) Uani 1 1 d . . . . .
C35 C 0.49958(17) 0.20232(18) 0.6261(3) 0.0390(8) Uani 1 1 d . . . . .
C36 C 0.4225(2) 0.1666(3) 0.7734(4) 0.0639(14) Uani 1 1 d . . . . .
H36 H 0.392064 0.133658 0.807487 0.077 Uiso 1 1 calc R U . . .
C37 C 0.4560(2) 0.1532(2) 0.6717(4) 0.0527(10) Uani 1 1 d . . . . .
H37 H 0.448721 0.111713 0.636389 0.063 Uiso 1 1 calc R U . . .
B2 B 0.5674(2) 0.26792(19) 0.5110(3) 0.0327(8) Uani 1 1 d . . . . .


_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
Ni1 P1 2.2237(8) . ?
Ni1 P2 2.2209(8) . ?
Ni1 N3 2.001(3) . ?
Ni1 B1 1.912(4) . ?
P1 C1 1.883(3) . ?
P1 C5 1.874(3) . ?
P1 C9 1.875(3) . ?
P2 C17 1.873(3) . ?
P2 C18 1.874(3) . ?
P2 C22 1.885(3) . ?
O1 C28 1.360(4) . ?
O1 B2 1.481(4) . ?
O2 C29 1.361(4) . ?
O2 B2 1.493(4) . ?
O3 C34 1.362(4) . ?
O3 B2 1.477(4) . ?
O4 C35 1.357(4) . ?
O4 B2 1.465(4) . ?
N1 C9 1.453(4) . ?
N1 C10 1.394(4) . ?
N1 B1 1.434(4) . ?
N2 C15 1.390(4) . ?
N2 B1 1.424(4) . ?
N2 C17 1.435(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
C1 C40 1.526(6) . ?
C1 C3 1.545(5) . ?
C1 C4 1.511(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.540(4) . ?
C5 C7 1.526(5) . ?
C5 C8 1.531(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.388(4) . ?
C10 C15 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.543(5) . ?
C18 C20 1.539(5) . ?
C18 C21 1.538(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(5) . ?
C22 C24 1.525(4) . ?
C22 C25 1.535(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.390(6) . ?
C26 C32 1.390(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 C34 1.400(5) . ?
C29 C30 1.372(5) . ?
C29 C35 1.398(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(6) . ?
C31 H31 0.9500 . ?
C31 C36 1.369(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.350(5) . ?
C35 C37 1.371(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.412(7) . ?
C37 H37 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
P2 Ni1 P1 156.91(3) . . ?
N3 Ni1 P1 100.75(8) . . ?
N3 Ni1 P2 101.55(8) . . ?
B1 Ni1 P1 79.83(11) . . ?
B1 Ni1 P2 78.66(11) . . ?
B1 Ni1 N3 173.66(14) . . ?
C1 P1 Ni1 116.70(12) . . ?
C5 P1 Ni1 110.98(11) . . ?
C5 P1 C1 112.15(16) . . ?
C5 P1 C9 104.99(15) . . ?
C9 P1 Ni1 109.00(10) . . ?
C9 P1 C1 101.93(15) . . ?
C17 P2 Ni1 108.83(11) . . ?
C17 P2 C18 104.75(16) . . ?
C17 P2 C22 102.50(15) . . ?
C18 P2 Ni1 109.10(11) . . ?
C18 P2 C22 111.97(14) . . ?
C22 P2 Ni1 118.59(10) . . ?
C28 O1 B2 106.5(3) . . ?
C29 O2 B2 106.3(3) . . ?
C34 O3 B2 107.1(2) . . ?
C35 O4 B2 107.3(3) . . ?
C10 N1 C9 128.9(3) . . ?
C10 N1 B1 109.1(3) . . ?
B1 N1 C9 121.3(3) . . ?
C15 N2 B1 109.3(3) . . ?
C15 N2 C17 129.4(3) . . ?
B1 N2 C17 120.8(3) . . ?
Ni1 N3 H3A 109.5 . . ?
Ni1 N3 H3B 109.5 . . ?
Ni1 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C40 C1 P1 113.1(3) . . ?
C40 C1 C3 108.0(3) . . ?
C3 C1 P1 112.8(3) . . ?
C4 C1 P1 105.5(3) . . ?
C4 C1 C40 109.0(3) . . ?
C4 C1 C3 108.2(4) . . ?
C1 C40 H40A 109.5 . . ?
C1 C40 H40B 109.5 . . ?
C1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
C1 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 106.9(2) . . ?
C7 C5 P1 109.4(2) . . ?
C7 C5 C6 107.2(3) . . ?
C7 C5 C8 110.4(3) . . ?
C8 C5 P1 113.8(2) . . ?
C8 C5 C6 108.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 111.4 . . ?
P1 C9 H9B 111.4 . . ?
N1 C9 P1 102.02(19) . . ?
N1 C9 H9A 111.4 . . ?
N1 C9 H9B 111.4 . . ?
H9A C9 H9B 109.2 . . ?
N1 C10 C15 107.8(3) . . ?
C11 C10 N1 130.6(3) . . ?
C11 C10 C15 121.6(3) . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.3(3) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.5(4) . . ?
C15 C14 H14 121.3 . . ?
N2 C15 C10 108.3(3) . . ?
C14 C15 N2 130.6(3) . . ?
C14 C15 C10 121.0(3) . . ?
N1 B1 Ni1 126.7(3) . . ?
N2 B1 Ni1 127.6(2) . . ?
N2 B1 N1 105.4(3) . . ?
P2 C17 H17A 111.4 . . ?
P2 C17 H17B 111.4 . . ?
N2 C17 P2 101.8(2) . . ?
N2 C17 H17A 111.4 . . ?
N2 C17 H17B 111.4 . . ?
H17A C17 H17B 109.3 . . ?
C19 C18 P2 107.6(2) . . ?
C20 C18 P2 107.5(2) . . ?
C20 C18 C19 108.2(3) . . ?
C21 C18 P2 114.9(2) . . ?
C21 C18 C19 108.3(3) . . ?
C21 C18 C20 110.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 113.3(2) . . ?
C23 C22 C25 108.9(3) . . ?
C24 C22 P2 104.7(2) . . ?
C24 C22 C23 109.2(3) . . ?
C24 C22 C25 108.6(3) . . ?
C25 C22 P2 112.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26 119.3 . . ?
C27 C26 C32 121.3(4) . . ?
C32 C26 H26 119.3 . . ?
C26 C27 H27 121.7 . . ?
C28 C27 C26 116.6(4) . . ?
C28 C27 H27 121.7 . . ?
O1 C28 C27 127.4(3) . . ?
O1 C28 C34 111.0(3) . . ?
C27 C28 C34 121.5(3) . . ?
O2 C29 C30 128.6(4) . . ?
O2 C29 C35 110.4(3) . . ?
C30 C29 C35 121.1(4) . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.6(4) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 H31 119.3 . . ?
C36 C31 C30 121.5(4) . . ?
C36 C31 H31 119.3 . . ?
C26 C32 H32 119.4 . . ?
C26 C32 C33 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.3(4) . . ?
C34 C33 H33 121.3 . . ?
O3 C34 C28 110.0(3) . . ?
C33 C34 O3 128.1(3) . . ?
C33 C34 C28 121.9(3) . . ?
O4 C35 C29 110.5(3) . . ?
O4 C35 C37 127.8(4) . . ?
C37 C35 C29 121.7(4) . . ?
C31 C36 H36 119.6 . . ?
C31 C36 C37 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C37 C36 117.3(4) . . ?
C35 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
O1 B2 O2 111.9(3) . . ?
O3 B2 O1 105.4(3) . . ?
O3 B2 O2 110.0(3) . . ?
O4 B2 O1 112.5(3) . . ?
O4 B2 O2 105.0(3) . . ?
O4 B2 O3 112.2(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 C1 C40 -78.7(3) . . . . ?
Ni1 P1 C1 C3 158.4(3) . . . . ?
Ni1 P1 C1 C4 40.4(3) . . . . ?
Ni1 P1 C5 C6 -62.9(3) . . . . ?
Ni1 P1 C5 C7 52.8(2) . . . . ?
Ni1 P1 C5 C8 176.9(2) . . . . ?
Ni1 P1 C9 N1 10.8(2) . . . . ?
Ni1 P2 C17 N2 -15.1(2) . . . . ?
Ni1 P2 C18 C19 68.8(3) . . . . ?
Ni1 P2 C18 C20 -47.5(2) . . . . ?
Ni1 P2 C18 C21 -170.5(2) . . . . ?
Ni1 P2 C22 C23 -160.4(2) . . . . ?
Ni1 P2 C22 C24 -41.5(2) . . . . ?
Ni1 P2 C22 C25 76.0(2) . . . . ?
O1 C28 C34 O3 -1.2(4) . . . . ?
O1 C28 C34 C33 179.2(3) . . . . ?
O2 C29 C30 C31 178.2(3) . . . . ?
O2 C29 C35 O4 -0.9(4) . . . . ?
O2 C29 C35 C37 -179.0(3) . . . . ?
O4 C35 C37 C36 -177.6(3) . . . . ?
N1 C10 C11 C12 178.7(3) . . . . ?
N1 C10 C15 N2 -1.8(3) . . . . ?
N1 C10 C15 C14 -178.6(3) . . . . ?
C1 P1 C5 C6 164.6(2) . . . . ?
C1 P1 C5 C7 -79.7(3) . . . . ?
C1 P1 C5 C8 44.4(3) . . . . ?
C1 P1 C9 N1 134.8(2) . . . . ?
C5 P1 C1 C40 50.9(3) . . . . ?
C5 P1 C1 C3 -72.0(4) . . . . ?
C5 P1 C1 C4 170.0(3) . . . . ?
C5 P1 C9 N1 -108.1(2) . . . . ?
C9 P1 C1 C40 162.7(3) . . . . ?
C9 P1 C1 C3 39.8(4) . . . . ?
C9 P1 C1 C4 -78.2(3) . . . . ?
C9 P1 C5 C6 54.7(3) . . . . ?
C9 P1 C5 C7 170.4(2) . . . . ?
C9 P1 C5 C8 -65.5(3) . . . . ?
C9 N1 C10 C11 -6.8(5) . . . . ?
C9 N1 C10 C15 172.8(3) . . . . ?
C9 N1 B1 Ni1 -0.6(5) . . . . ?
C9 N1 B1 N2 -173.8(3) . . . . ?
C10 N1 C9 P1 -175.8(3) . . . . ?
C10 N1 B1 Ni1 170.0(2) . . . . ?
C10 N1 B1 N2 -3.2(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C10 C15 N2 177.9(3) . . . . ?
C11 C10 C15 C14 1.0(5) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 N2 -176.4(4) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?
C15 N2 B1 Ni1 -171.0(3) . . . . ?
C15 N2 B1 N1 2.1(4) . . . . ?
C15 N2 C17 P2 -179.3(3) . . . . ?
C15 C10 C11 C12 -0.8(5) . . . . ?
B1 N1 C9 P1 -7.3(4) . . . . ?
B1 N1 C10 C11 -176.5(3) . . . . ?
B1 N1 C10 C15 3.1(4) . . . . ?
B1 N2 C15 C10 -0.2(4) . . . . ?
B1 N2 C15 C14 176.2(4) . . . . ?
B1 N2 C17 P2 9.7(4) . . . . ?
C17 P2 C18 C19 -47.5(3) . . . . ?
C17 P2 C18 C20 -163.9(2) . . . . ?
C17 P2 C18 C21 73.1(3) . . . . ?
C17 P2 C22 C23 -40.6(3) . . . . ?
C17 P2 C22 C24 78.3(2) . . . . ?
C17 P2 C22 C25 -164.2(2) . . . . ?
C17 N2 C15 C10 -172.0(3) . . . . ?
C17 N2 C15 C14 4.4(6) . . . . ?
C17 N2 B1 Ni1 1.6(5) . . . . ?
C17 N2 B1 N1 174.7(3) . . . . ?
C18 P2 C17 N2 101.5(2) . . . . ?
C18 P2 C22 C23 71.2(3) . . . . ?
C18 P2 C22 C24 -169.9(2) . . . . ?
C18 P2 C22 C25 -52.4(3) . . . . ?
C22 P2 C17 N2 -141.5(2) . . . . ?
C22 P2 C18 C19 -157.9(2) . . . . ?
C22 P2 C18 C20 85.8(3) . . . . ?
C22 P2 C18 C21 -37.2(3) . . . . ?
C26 C27 C28 O1 -178.7(3) . . . . ?
C26 C27 C28 C34 -1.6(5) . . . . ?
C26 C32 C33 C34 -1.3(7) . . . . ?
C27 C26 C32 C33 1.3(7) . . . . ?
C27 C28 C34 O3 -178.7(3) . . . . ?
C27 C28 C34 C33 1.7(5) . . . . ?
C28 O1 B2 O2 -118.9(3) . . . . ?
C28 O1 B2 O3 0.6(3) . . . . ?
C28 O1 B2 O4 123.2(3) . . . . ?
C29 O2 B2 O1 -129.4(3) . . . . ?
C29 O2 B2 O3 113.8(3) . . . . ?
C29 O2 B2 O4 -7.1(3) . . . . ?
C29 C30 C31 C36 1.2(6) . . . . ?
C29 C35 C37 C36 0.0(5) . . . . ?
C30 C29 C35 O4 178.5(3) . . . . ?
C30 C29 C35 C37 0.5(5) . . . . ?
C30 C31 C36 C37 -0.7(6) . . . . ?
C31 C36 C37 C35 0.1(6) . . . . ?
C32 C26 C27 C28 0.2(6) . . . . ?
C32 C33 C34 O3 -179.7(4) . . . . ?
C32 C33 C34 C28 -0.2(6) . . . . ?
C34 O3 B2 O1 -1.3(3) . . . . ?
C34 O3 B2 O2 119.4(3) . . . . ?
C34 O3 B2 O4 -124.1(3) . . . . ?
C35 O4 B2 O1 128.5(3) . . . . ?
C35 O4 B2 O2 6.6(3) . . . . ?
C35 O4 B2 O3 -112.9(3) . . . . ?
C35 C29 C30 C31 -1.1(5) . . . . ?
B2 O1 C28 C27 177.6(3) . . . . ?
B2 O1 C28 C34 0.3(3) . . . . ?
B2 O2 C29 C30 -174.3(3) . . . . ?
B2 O2 C29 C35 5.1(3) . . . . ?
B2 O3 C34 C28 1.6(4) . . . . ?
B2 O3 C34 C33 -178.9(4) . . . . ?
B2 O4 C35 C29 -3.8(3) . . . . ?
B2 O4 C35 C37 174.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.031 405.4 73.0 '2 CH2Cl2'
2 0.000 0.500 0.230 34.2 0.0 ?
3 0.500 0.500 0.031 405.4 73.3 '2 CH2Cl2'
4 0.500 0.000 0.770 34.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2040009'
loop_
_audit_author_name
_audit_author_address
'Francisco Jose Fernandez de Cordova Martin'
;Instituto de Investigaciones Quimicas (CSIC US)
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H48 B2 N2 Ni O2 P2'
_chemical_formula_sum            'C30 H48 B2 N2 Ni O2 P2'
_chemical_formula_weight         610.97
_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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.532(2)
_cell_length_b                   11.3598(9)
_cell_length_c                   26.302(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.066(4)
_cell_angle_gamma                90
_cell_volume                     6530.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1490 before and 0.0791 after correction. The Ratio of minimum to maximum transmission is 0.9313. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.849
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_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           1.4
_diffrn_source_power             0.07
_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                6010
_reflns_number_total             7541
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.148
_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)+(0.0289P)²+10.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0961
_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. Uiso/Uaniso restraints and constraints
C19 \\sim C22 \\sim C20 \\sim C21: within 2A with sigma of 0.05 and sigma for
terminal atoms of 0.1 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C4(H4), C27(H27), C26(H26), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C17(H17A,
 H17B,H17C)
;
_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
Ni1 Ni 0.37034(2) 0.26963(2) 0.37178(2) 0.02770(8) Uani 1 1 d . . . . .
P1 P 0.36148(2) 0.41012(5) 0.31484(2) 0.02822(12) Uani 1 1 d . . . . .
P2 P 0.34126(2) 0.12953(5) 0.41646(2) 0.02794(12) Uani 1 1 d . . . . .
O1 O 0.50368(7) 0.19418(14) 0.37786(6) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.49678(7) 0.33780(15) 0.43667(7) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.24911(8) 0.38500(16) 0.32119(8) 0.0345(4) Uani 1 1 d . . . . .
N2 N 0.23622(8) 0.21937(16) 0.36536(7) 0.0311(4) Uani 1 1 d . . . . .
C008 C 0.25462(9) 0.12325(19) 0.40133(9) 0.0338(5) Uani 1 1 d . . . . .
H00A H 0.239109 0.047253 0.384937 0.041 Uiso 1 1 calc R U . . .
H00B H 0.239755 0.134452 0.433459 0.041 Uiso 1 1 calc R U . . .
C009 C 0.28266(9) 0.47694(19) 0.30217(9) 0.0343(5) Uani 1 1 d . . . . .
H00C H 0.282823 0.551034 0.322020 0.041 Uiso 1 1 calc R U . . .
H00D H 0.265651 0.492258 0.264379 0.041 Uiso 1 1 calc R U . . .
C1 C 0.18704(9) 0.37469(18) 0.31902(8) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.13777(10) 0.4458(2) 0.29650(9) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.143165 0.515248 0.278024 0.046 Uiso 1 1 calc R U . . .
C9 C 0.47699(11) 0.5189(2) 0.32827(11) 0.0456(6) Uani 1 1 d . . . . .
H9A H 0.490898 0.445418 0.346886 0.068 Uiso 1 1 calc R U . . .
H9B H 0.503754 0.583608 0.344486 0.068 Uiso 1 1 calc R U . . .
H9C H 0.478391 0.511134 0.291476 0.068 Uiso 1 1 calc R U . . .
C7 C 0.41116(10) 0.54490(19) 0.33137(9) 0.0364(5) Uani 1 1 d . . . . .
C13 C 0.36403(12) 0.4420(2) 0.20678(9) 0.0462(6) Uani 1 1 d . . . . .
H13A H 0.330146 0.497128 0.205032 0.069 Uiso 1 1 calc R U . . .
H13B H 0.359470 0.403755 0.172641 0.069 Uiso 1 1 calc R U . . .
H13C H 0.402907 0.484888 0.215909 0.069 Uiso 1 1 calc R U . . .
C3 C 0.08010(10) 0.4125(2) 0.30173(10) 0.0441(6) Uani 1 1 d . . . . .
H3 H 0.045764 0.460706 0.287030 0.053 Uiso 1 1 calc R U . . .
C19 C 0.36026(11) -0.02284(19) 0.39767(10) 0.0391(5) Uani 1 1 d . U . . .
C8 C 0.38745(12) 0.6539(2) 0.29756(11) 0.0483(6) Uani 1 1 d . . . . .
H8A H 0.388995 0.638834 0.261210 0.072 Uiso 1 1 calc R U . . .
H8B H 0.413138 0.721980 0.311070 0.072 Uiso 1 1 calc R U . . .
H8C H 0.345128 0.669994 0.298897 0.072 Uiso 1 1 calc R U . . .
C10 C 0.41114(13) 0.5723(2) 0.38883(10) 0.0477(6) Uani 1 1 d . . . . .
H10A H 0.369052 0.585761 0.391541 0.072 Uiso 1 1 calc R U . . .
H10B H 0.435678 0.642993 0.400339 0.072 Uiso 1 1 calc R U . . .
H10C H 0.428662 0.505650 0.411104 0.072 Uiso 1 1 calc R U . . .
C6 C 0.17875(9) 0.27034(18) 0.34642(8) 0.0285(4) Uani 1 1 d . . . . .
C14 C 0.30624(11) 0.2708(2) 0.22948(10) 0.0410(5) Uani 1 1 d . . . . .
H14A H 0.305734 0.208683 0.255221 0.061 Uiso 1 1 calc R U . . .
H14B H 0.307199 0.235089 0.195773 0.061 Uiso 1 1 calc R U . . .
H14C H 0.269404 0.319382 0.225190 0.061 Uiso 1 1 calc R U . . .
C18 C 0.32952(13) 0.0759(3) 0.52075(10) 0.0553(7) Uani 1 1 d . . . . .
H18A H 0.285151 0.081440 0.506718 0.083 Uiso 1 1 calc R U . . .
H18B H 0.340049 0.100653 0.557545 0.083 Uiso 1 1 calc R U . . .
H18C H 0.342678 -0.005706 0.518254 0.083 Uiso 1 1 calc R U . . .
C5 C 0.12100(9) 0.2373(2) 0.35067(9) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.115000 0.167184 0.368458 0.041 Uiso 1 1 calc R U . . .
C4 C 0.07184(10) 0.3104(2) 0.32797(10) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.031846 0.289620 0.330581 0.051 Uiso 1 1 calc R U . . .
C22 C 0.32810(14) -0.1220(2) 0.41909(14) 0.0603(8) Uani 1 1 d . U . . .
H22A H 0.341197 -0.122378 0.457451 0.090 Uiso 1 1 calc R U . . .
H22B H 0.338635 -0.197465 0.405480 0.090 Uiso 1 1 calc R U . . .
H22C H 0.283739 -0.110144 0.408146 0.090 Uiso 1 1 calc R U . . .
C12 C 0.41968(11) 0.2682(2) 0.25543(10) 0.0444(6) Uani 1 1 d . . . . .
H12A H 0.456854 0.314697 0.268806 0.067 Uiso 1 1 calc R U . . .
H12B H 0.420755 0.233886 0.221490 0.067 Uiso 1 1 calc R U . . .
H12C H 0.417399 0.205137 0.280290 0.067 Uiso 1 1 calc R U . . .
C11 C 0.36334(10) 0.3482(2) 0.24871(9) 0.0351(5) Uani 1 1 d . . . . .
C15 C 0.36183(11) 0.1559(2) 0.48911(9) 0.0409(5) Uani 1 1 d . . . . .
C28 C 0.55770(10) 0.3158(2) 0.43947(10) 0.0430(6) Uani 1 1 d . . . . .
C27 C 0.60896(13) 0.3705(3) 0.47039(12) 0.0615(8) Uani 1 1 d . . . . .
H27 H 0.605959 0.431333 0.494435 0.074 Uiso 1 1 calc R U . . .
B1 B 0.28214(11) 0.2898(2) 0.35076(10) 0.0323(5) Uani 1 1 d . . . . .
C23 C 0.56226(10) 0.2286(2) 0.40444(10) 0.0400(5) Uani 1 1 d . . . . .
C26 C 0.66533(13) 0.3304(3) 0.46388(13) 0.0694(10) Uani 1 1 d . . . . .
H26 H 0.701786 0.365802 0.483857 0.083 Uiso 1 1 calc R U . . .
B2 B 0.46231(11) 0.2619(2) 0.39655(10) 0.0362(5) Uani 1 1 d . . . . .
C20 C 0.42858(13) -0.0461(3) 0.41326(19) 0.0862(13) Uani 1 1 d . U . . .
H20A H 0.450074 0.017062 0.399679 0.129 Uiso 1 1 calc R U . . .
H20B H 0.437299 -0.121605 0.398610 0.129 Uiso 1 1 calc R U . . .
H20C H 0.442502 -0.048629 0.451558 0.129 Uiso 1 1 calc R U . . .
C24 C 0.61817(11) 0.1882(3) 0.39861(11) 0.0516(7) Uani 1 1 d . . . . .
H24 H 0.621053 0.127035 0.374674 0.062 Uiso 1 1 calc R U . . .
C25 C 0.66975(12) 0.2416(3) 0.42957(13) 0.0650(9) Uani 1 1 d . . . . .
H25 H 0.709080 0.216158 0.426990 0.078 Uiso 1 1 calc R U . . .
C16 C 0.34319(19) 0.2833(3) 0.49443(12) 0.0732(10) Uani 1 1 d . . . . .
H16A H 0.367208 0.335154 0.477321 0.110 Uiso 1 1 calc R U . . .
H16B H 0.350784 0.303918 0.531641 0.110 Uiso 1 1 calc R U . . .
H16C H 0.299575 0.292914 0.477750 0.110 Uiso 1 1 calc R U . . .
C21 C 0.3400(2) -0.0218(3) 0.33774(13) 0.0843(12) Uani 1 1 d . U . . .
H21A H 0.296504 -0.000957 0.326735 0.126 Uiso 1 1 calc R U . . .
H21B H 0.346220 -0.099995 0.324216 0.126 Uiso 1 1 calc R U . . .
H21C H 0.364129 0.036285 0.323919 0.126 Uiso 1 1 calc R U . . .
C17 C 0.43045(13) 0.1418(4) 0.51213(12) 0.0890(14) Uani 1 1 d . . . . .
H17A H 0.441962 0.059177 0.509692 0.134 Uiso 1 1 calc R U . . .
H17B H 0.440604 0.166179 0.548970 0.134 Uiso 1 1 calc R U . . .
H17C H 0.452850 0.190999 0.492497 0.134 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
Ni1 P1 2.1643(6) . ?
Ni1 P2 2.1720(6) . ?
Ni1 B1 1.943(2) . ?
Ni1 B2 2.017(3) . ?
P1 C009 1.885(2) . ?
P1 C7 1.884(2) . ?
P1 C11 1.886(2) . ?
P2 C008 1.896(2) . ?
P2 C19 1.878(2) . ?
P2 C15 1.878(2) . ?
O1 C23 1.391(3) . ?
O1 B2 1.388(3) . ?
O2 C28 1.380(3) . ?
O2 B2 1.436(3) . ?
N1 C009 1.448(3) . ?
N1 C1 1.391(3) . ?
N1 B1 1.430(3) . ?
N2 C008 1.438(3) . ?
N2 C6 1.395(2) . ?
N2 B1 1.432(3) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C1 C2 1.384(3) . ?
C1 C6 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.534(3) . ?
C7 C8 1.542(3) . ?
C7 C10 1.543(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.536(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C19 C22 1.520(3) . ?
C19 C20 1.517(4) . ?
C19 C21 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 C5 1.385(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.539(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C15 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.536(3) . ?
C15 C16 1.524(4) . ?
C15 C17 1.526(4) . ?
C28 C27 1.387(3) . ?
C28 C23 1.374(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.399(5) . ?
C23 C24 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
P1 Ni1 P2 157.74(2) . . ?
B1 Ni1 P1 78.47(7) . . ?
B1 Ni1 P2 79.53(7) . . ?
B1 Ni1 B2 175.21(11) . . ?
B2 Ni1 P1 99.80(7) . . ?
B2 Ni1 P2 102.40(7) . . ?
C009 P1 Ni1 110.10(7) . . ?
C009 P1 C11 102.61(10) . . ?
C7 P1 Ni1 119.34(8) . . ?
C7 P1 C009 101.25(10) . . ?
C7 P1 C11 111.76(10) . . ?
C11 P1 Ni1 110.12(7) . . ?
C008 P2 Ni1 110.15(7) . . ?
C19 P2 Ni1 114.52(8) . . ?
C19 P2 C008 101.48(10) . . ?
C15 P2 Ni1 113.67(8) . . ?
C15 P2 C008 101.92(10) . . ?
C15 P2 C19 113.51(11) . . ?
B2 O1 C23 107.65(19) . . ?
C28 O2 B2 106.50(19) . . ?
C1 N1 C009 130.60(17) . . ?
C1 N1 B1 110.10(17) . . ?
B1 N1 C009 119.13(17) . . ?
C6 N2 C008 130.09(17) . . ?
C6 N2 B1 109.91(17) . . ?
B1 N2 C008 119.28(17) . . ?
P2 C008 H00A 111.1 . . ?
P2 C008 H00B 111.1 . . ?
N2 C008 P2 103.11(13) . . ?
N2 C008 H00A 111.1 . . ?
N2 C008 H00B 111.1 . . ?
H00A C008 H00B 109.1 . . ?
P1 C009 H00C 111.5 . . ?
P1 C009 H00D 111.5 . . ?
N1 C009 P1 101.36(13) . . ?
N1 C009 H00C 111.5 . . ?
N1 C009 H00D 111.5 . . ?
H00C C009 H00D 109.3 . . ?
N1 C1 C6 107.68(17) . . ?
C2 C1 N1 131.5(2) . . ?
C2 C1 C6 120.83(19) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C9 C7 P1 111.07(16) . . ?
C9 C7 C8 109.15(19) . . ?
C9 C7 C10 108.7(2) . . ?
C8 C7 P1 114.59(17) . . ?
C8 C7 C10 108.7(2) . . ?
C10 C7 P1 104.38(15) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C22 C19 P2 115.21(18) . . ?
C22 C19 C21 109.7(2) . . ?
C20 C19 P2 111.75(18) . . ?
C20 C19 C22 108.4(2) . . ?
C20 C19 C21 108.0(3) . . ?
C21 C19 P2 103.50(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C6 C1 107.58(17) . . ?
C5 C6 N2 131.9(2) . . ?
C5 C6 C1 120.54(19) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.9(2) . . ?
C4 C5 H5 121.1 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C13 C11 P1 114.19(16) . . ?
C13 C11 C14 108.28(19) . . ?
C14 C11 P1 108.18(15) . . ?
C12 C11 P1 108.51(16) . . ?
C12 C11 C13 109.91(19) . . ?
C12 C11 C14 107.57(19) . . ?
C18 C15 P2 115.23(18) . . ?
C16 C15 P2 103.86(18) . . ?
C16 C15 C18 109.6(2) . . ?
C16 C15 C17 109.8(3) . . ?
C17 C15 P2 111.28(18) . . ?
C17 C15 C18 107.0(2) . . ?
O2 C28 C27 128.8(3) . . ?
C23 C28 O2 109.3(2) . . ?
C23 C28 C27 121.9(3) . . ?
C28 C27 H27 122.1 . . ?
C28 C27 C26 115.7(3) . . ?
C26 C27 H27 122.1 . . ?
N1 B1 Ni1 127.23(17) . . ?
N1 B1 N2 104.71(18) . . ?
N2 B1 Ni1 127.83(16) . . ?
C28 C23 O1 108.9(2) . . ?
C28 C23 C24 122.1(2) . . ?
C24 C23 O1 129.0(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
O1 B2 Ni1 129.46(18) . . ?
O1 B2 O2 107.65(19) . . ?
O2 B2 Ni1 122.75(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.4(3) . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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 C009 N1 -18.98(16) . . . . ?
Ni1 P1 C7 C9 75.11(18) . . . . ?
Ni1 P1 C7 C8 -160.64(15) . . . . ?
Ni1 P1 C7 C10 -41.91(17) . . . . ?
Ni1 P1 C11 C13 -174.02(15) . . . . ?
Ni1 P1 C11 C14 65.36(16) . . . . ?
Ni1 P1 C11 C12 -51.07(17) . . . . ?
Ni1 P2 C008 N2 -1.97(16) . . . . ?
Ni1 P2 C19 C22 -166.55(18) . . . . ?
Ni1 P2 C19 C20 69.2(2) . . . . ?
Ni1 P2 C19 C21 -46.8(2) . . . . ?
Ni1 P2 C15 C18 166.02(17) . . . . ?
Ni1 P2 C15 C16 46.1(2) . . . . ?
Ni1 P2 C15 C17 -72.0(3) . . . . ?
O1 C23 C24 C25 178.0(2) . . . . ?
O2 C28 C27 C26 -178.8(2) . . . . ?
O2 C28 C23 O1 0.8(3) . . . . ?
O2 C28 C23 C24 180.0(2) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
N1 C1 C6 N2 0.6(2) . . . . ?
N1 C1 C6 C5 -179.97(19) . . . . ?
N2 C6 C5 C4 178.3(2) . . . . ?
C008 P2 C19 C22 -47.9(2) . . . . ?
C008 P2 C19 C20 -172.2(2) . . . . ?
C008 P2 C19 C21 71.8(2) . . . . ?
C008 P2 C15 C18 47.5(2) . . . . ?
C008 P2 C15 C16 -72.4(2) . . . . ?
C008 P2 C15 C17 169.5(2) . . . . ?
C008 N2 C6 C1 170.3(2) . . . . ?
C008 N2 C6 C5 -9.0(4) . . . . ?
C008 N2 B1 Ni1 2.5(3) . . . . ?
C008 N2 B1 N1 -172.26(19) . . . . ?
C009 P1 C7 C9 -163.98(17) . . . . ?
C009 P1 C7 C8 -39.73(19) . . . . ?
C009 P1 C7 C10 79.01(17) . . . . ?
C009 P1 C11 C13 68.78(18) . . . . ?
C009 P1 C11 C14 -51.84(17) . . . . ?
C009 P1 C11 C12 -168.27(16) . . . . ?
C009 N1 C1 C2 2.9(4) . . . . ?
C009 N1 C1 C6 -176.5(2) . . . . ?
C009 N1 B1 Ni1 2.4(3) . . . . ?
C009 N1 B1 N2 177.24(19) . . . . ?
C1 N1 C009 P1 -173.8(2) . . . . ?
C1 N1 B1 Ni1 -173.44(18) . . . . ?
C1 N1 B1 N2 1.4(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C2 C1 C6 N2 -178.8(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C7 P1 C009 N1 -146.19(15) . . . . ?
C7 P1 C11 C13 -38.9(2) . . . . ?
C7 P1 C11 C14 -159.56(15) . . . . ?
C7 P1 C11 C12 84.01(18) . . . . ?
C19 P2 C008 N2 -123.68(15) . . . . ?
C19 P2 C15 C18 -60.8(2) . . . . ?
C19 P2 C15 C16 179.32(19) . . . . ?
C19 P2 C15 C17 61.3(3) . . . . ?
C6 N2 C008 P2 -169.21(19) . . . . ?
C6 N2 B1 Ni1 173.80(17) . . . . ?
C6 N2 B1 N1 -1.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C11 P1 C009 N1 98.23(16) . . . . ?
C11 P1 C7 C9 -55.4(2) . . . . ?
C11 P1 C7 C8 68.88(19) . . . . ?
C11 P1 C7 C10 -172.39(15) . . . . ?
C15 P2 C008 N2 119.00(16) . . . . ?
C15 P2 C19 C22 60.6(2) . . . . ?
C15 P2 C19 C20 -63.6(3) . . . . ?
C15 P2 C19 C21 -179.6(2) . . . . ?
C28 O2 B2 Ni1 -174.09(17) . . . . ?
C28 O2 B2 O1 2.0(2) . . . . ?
C28 C27 C26 C25 -0.8(4) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?
C27 C28 C23 O1 -177.7(2) . . . . ?
C27 C28 C23 C24 1.4(4) . . . . ?
C27 C26 C25 C24 1.3(5) . . . . ?
B1 N1 C009 P1 11.4(2) . . . . ?
B1 N1 C1 C2 178.1(2) . . . . ?
B1 N1 C1 C6 -1.3(3) . . . . ?
B1 N2 C008 P2 0.0(2) . . . . ?
B1 N2 C6 C1 0.2(2) . . . . ?
B1 N2 C6 C5 -179.1(2) . . . . ?
C23 O1 B2 Ni1 174.23(18) . . . . ?
C23 O1 B2 O2 -1.5(2) . . . . ?
C23 C28 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
B2 O1 C23 C28 0.4(2) . . . . ?
B2 O1 C23 C24 -178.6(2) . . . . ?
B2 O2 C28 C27 176.7(3) . . . . ?
B2 O2 C28 C23 -1.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
