# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_0275a-1
_database_code_depnum_ccdc_archive 'CCDC 1867435'
loop_
_audit_author_name
_audit_author_address
'Jinseong Gwak' KAIST
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 N2 Ni O3 P2'
_chemical_formula_sum            'C26 H40 N2 Ni O3 P2'
_chemical_formula_weight         549.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.5906(8)
_cell_length_b                   10.6460(5)
_cell_length_c                   16.1974(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.863(4)
_cell_angle_gamma                90.00
_cell_volume                     2789.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    50270
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      27.41

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50270
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         27.41
_reflns_number_total             6293
_reflns_number_gt                4147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0752P)²+0.8303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6293
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.20122(3) 0.07588(4) 0.46362(3) 0.02054(14) Uani 1 1 d . . .
P1 P 0.29066(5) 0.22303(8) 0.52215(5) 0.0197(2) Uani 1 1 d . . .
P2 P 0.13233(5) -0.09454(8) 0.41017(6) 0.0211(2) Uani 1 1 d . . .
O1 O 0.10473(15) 0.1768(2) 0.44737(16) 0.0285(6) Uani 1 1 d . . .
O2 O 0.15234(17) 0.2768(3) 0.35036(17) 0.0402(7) Uani 1 1 d . . .
O3 O 0.03700(18) 0.3329(3) 0.38039(19) 0.0528(8) Uani 1 1 d . . .
N1 N 0.29417(16) -0.0311(3) 0.48680(17) 0.0216(6) Uani 1 1 d . . .
N2 N 0.09886(19) 0.2628(3) 0.39176(19) 0.0290(7) Uani 1 1 d . . .
C1 C 0.2950(2) -0.1375(3) 0.4364(2) 0.0225(7) Uani 1 1 d . . .
C2 C 0.2185(2) -0.1875(3) 0.3934(2) 0.0198(7) Uani 1 1 d . . .
C3 C 0.2145(2) -0.2915(3) 0.3400(2) 0.0242(8) Uani 1 1 d . . .
H3A H 0.1620 -0.3229 0.3119 0.029 Uiso 1 1 calc R . .
C4 C 0.2856(2) -0.3501(3) 0.3270(2) 0.0246(8) Uani 1 1 d . . .
C5 C 0.3612(2) -0.2987(3) 0.3686(2) 0.0273(8) Uani 1 1 d . . .
H5A H 0.4107 -0.3358 0.3598 0.033 Uiso 1 1 calc R . .
C6 C 0.3671(2) -0.1962(3) 0.4218(2) 0.0252(8) Uani 1 1 d . . .
H6A H 0.4200 -0.1649 0.4488 0.030 Uiso 1 1 calc R . .
C7 C 0.2807(2) -0.4611(3) 0.2678(2) 0.0304(8) Uani 1 1 d . . .
H7A H 0.2226 -0.4834 0.2455 0.046 Uiso 1 1 calc R . .
H7B H 0.3099 -0.5328 0.2987 0.046 Uiso 1 1 calc R . .
H7C H 0.3063 -0.4390 0.2208 0.046 Uiso 1 1 calc R . .
C8 C 0.3600(2) -0.0036(3) 0.5550(2) 0.0210(7) Uani 1 1 d . . .
C9 C 0.3692(2) 0.1218(3) 0.5832(2) 0.0207(7) Uani 1 1 d . . .
C10 C 0.4314(2) 0.1554(3) 0.6528(2) 0.0232(8) Uani 1 1 d . . .
H10A H 0.4368 0.2409 0.6700 0.028 Uiso 1 1 calc R . .
C11 C 0.4855(2) 0.0670(3) 0.6978(2) 0.0238(8) Uani 1 1 d . . .
C12 C 0.4741(2) -0.0569(3) 0.6705(2) 0.0254(8) Uani 1 1 d . . .
H12A H 0.5094 -0.1197 0.7008 0.031 Uiso 1 1 calc R . .
C13 C 0.4137(2) -0.0930(3) 0.6013(2) 0.0232(8) Uani 1 1 d . . .
H13A H 0.4086 -0.1788 0.5849 0.028 Uiso 1 1 calc R . .
C14 C 0.5522(2) 0.1016(3) 0.7740(2) 0.0346(9) Uani 1 1 d . . .
H14A H 0.5510 0.1925 0.7835 0.052 Uiso 1 1 calc R . .
H14B H 0.6063 0.0777 0.7641 0.052 Uiso 1 1 calc R . .
H14C H 0.5426 0.0573 0.8240 0.052 Uiso 1 1 calc R . .
C15 C 0.2633(2) 0.3354(3) 0.5976(2) 0.0269(8) Uani 1 1 d . . .
H15A H 0.3159 0.3699 0.6329 0.032 Uiso 1 1 calc R . .
C16 C 0.2188(3) 0.2651(4) 0.6562(3) 0.0400(10) Uani 1 1 d . . .
H16A H 0.2042 0.3240 0.6970 0.060 Uiso 1 1 calc R . .
H16B H 0.2551 0.1996 0.6866 0.060 Uiso 1 1 calc R . .
H16C H 0.1684 0.2265 0.6227 0.060 Uiso 1 1 calc R . .
C17 C 0.2124(3) 0.4457(4) 0.5539(3) 0.0383(10) Uani 1 1 d . . .
H17A H 0.1999 0.5030 0.5967 0.057 Uiso 1 1 calc R . .
H17B H 0.1606 0.4144 0.5182 0.057 Uiso 1 1 calc R . .
H17C H 0.2438 0.4906 0.5186 0.057 Uiso 1 1 calc R . .
C18 C 0.3384(2) 0.3132(3) 0.4487(2) 0.0272(8) Uani 1 1 d . . .
H18A H 0.2956 0.3722 0.4171 0.033 Uiso 1 1 calc R . .
C19 C 0.3616(2) 0.2238(4) 0.3842(2) 0.0381(10) Uani 1 1 d . . .
H19A H 0.3866 0.2715 0.3447 0.057 Uiso 1 1 calc R . .
H19B H 0.3118 0.1811 0.3529 0.057 Uiso 1 1 calc R . .
H19C H 0.4011 0.1614 0.4137 0.057 Uiso 1 1 calc R . .
C20 C 0.4124(2) 0.3920(4) 0.4926(3) 0.0430(11) Uani 1 1 d . . .
H20A H 0.4344 0.4380 0.4500 0.064 Uiso 1 1 calc R . .
H20B H 0.4555 0.3368 0.5248 0.064 Uiso 1 1 calc R . .
H20C H 0.3950 0.4518 0.5312 0.064 Uiso 1 1 calc R . .
C21 C 0.0591(2) -0.0842(3) 0.3070(2) 0.0259(8) Uani 1 1 d . . .
H21A H 0.0473 -0.1714 0.2847 0.031 Uiso 1 1 calc R . .
C22 C 0.0998(2) -0.0119(4) 0.2451(2) 0.0357(9) Uani 1 1 d . . .
H22A H 0.0611 -0.0062 0.1898 0.054 Uiso 1 1 calc R . .
H22B H 0.1499 -0.0561 0.2388 0.054 Uiso 1 1 calc R . .
H22C H 0.1143 0.0729 0.2670 0.054 Uiso 1 1 calc R . .
C23 C -0.0233(2) -0.0236(4) 0.3136(3) 0.0349(9) Uani 1 1 d . . .
H23A H -0.0604 -0.0204 0.2574 0.052 Uiso 1 1 calc R . .
H23B H -0.0131 0.0618 0.3361 0.052 Uiso 1 1 calc R . .
H23C H -0.0489 -0.0736 0.3517 0.052 Uiso 1 1 calc R . .
C24 C 0.0813(2) -0.1846(3) 0.4813(2) 0.0273(8) Uani 1 1 d . . .
H24A H 0.0335 -0.1337 0.4907 0.033 Uiso 1 1 calc R . .
C25 C 0.1411(2) -0.2015(4) 0.5670(2) 0.0374(10) Uani 1 1 d . . .
H25A H 0.1139 -0.2488 0.6050 0.056 Uiso 1 1 calc R . .
H25B H 0.1578 -0.1189 0.5917 0.056 Uiso 1 1 calc R . .
H25C H 0.1901 -0.2475 0.5593 0.056 Uiso 1 1 calc R . .
C26 C 0.0472(2) -0.3118(3) 0.4439(3) 0.0357(9) Uani 1 1 d . . .
H26A H 0.0206 -0.3552 0.4841 0.054 Uiso 1 1 calc R . .
H26B H 0.0927 -0.3633 0.4330 0.054 Uiso 1 1 calc R . .
H26C H 0.0066 -0.2978 0.3906 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.887(3) . ?
Ni1 O1 1.897(2) . ?
Ni1 P2 2.2152(10) . ?
Ni1 P1 2.2199(10) . ?
P1 C9 1.806(3) . ?
P1 C15 1.837(3) . ?
P1 C18 1.839(3) . ?
P2 C2 1.809(3) . ?
P2 C21 1.838(3) . ?
P2 C24 1.844(4) . ?
O1 N2 1.272(4) . ?
O2 N2 1.235(4) . ?
O3 N2 1.249(4) . ?
N1 C1 1.398(4) . ?
N1 C8 1.401(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.396(5) . ?
C4 C7 1.512(5) . ?
C5 C6 1.380(5) . ?
C8 C13 1.402(4) . ?
C8 C9 1.408(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.391(5) . ?
C11 C12 1.391(5) . ?
C11 C14 1.508(5) . ?
C12 C13 1.381(5) . ?
C15 C16 1.524(5) . ?
C15 C17 1.526(5) . ?
C18 C19 1.524(5) . ?
C18 C20 1.526(5) . ?
C21 C22 1.535(5) . ?
C21 C23 1.536(5) . ?
C24 C25 1.526(5) . ?
C24 C26 1.538(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 O1 175.41(12) . . ?
N1 Ni1 P2 84.89(9) . . ?
O1 Ni1 P2 93.66(8) . . ?
N1 Ni1 P1 84.39(9) . . ?
O1 Ni1 P1 97.04(8) . . ?
P2 Ni1 P1 169.27(4) . . ?
C9 P1 C15 106.21(15) . . ?
C9 P1 C18 107.64(16) . . ?
C15 P1 C18 107.18(17) . . ?
C9 P1 Ni1 98.33(11) . . ?
C15 P1 Ni1 120.21(12) . . ?
C18 P1 Ni1 115.82(12) . . ?
C2 P2 C21 106.33(16) . . ?
C2 P2 C24 107.31(16) . . ?
C21 P2 C24 107.26(16) . . ?
C2 P2 Ni1 98.66(11) . . ?
C21 P2 Ni1 119.05(12) . . ?
C24 P2 Ni1 116.79(12) . . ?
N2 O1 Ni1 115.8(2) . . ?
C1 N1 C8 121.6(3) . . ?
C1 N1 Ni1 119.1(2) . . ?
C8 N1 Ni1 119.3(2) . . ?
O2 N2 O3 120.9(3) . . ?
O2 N2 O1 121.3(3) . . ?
O3 N2 O1 117.7(3) . . ?
N1 C1 C2 118.0(3) . . ?
N1 C1 C6 125.0(3) . . ?
C2 C1 C6 116.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 P2 126.6(3) . . ?
C1 C2 P2 112.0(2) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 121.9(3) . . ?
C6 C5 C4 122.8(3) . . ?
C5 C6 C1 120.6(3) . . ?
N1 C8 C13 124.8(3) . . ?
N1 C8 C9 117.6(3) . . ?
C13 C8 C9 117.4(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 P1 127.1(3) . . ?
C8 C9 P1 112.0(2) . . ?
C11 C10 C9 121.7(3) . . ?
C10 C11 C12 116.7(3) . . ?
C10 C11 C14 122.2(3) . . ?
C12 C11 C14 121.1(3) . . ?
C13 C12 C11 123.0(3) . . ?
C12 C13 C8 120.3(3) . . ?
C16 C15 C17 111.8(3) . . ?
C16 C15 P1 108.7(2) . . ?
C17 C15 P1 112.7(2) . . ?
C19 C18 C20 111.3(3) . . ?
C19 C18 P1 109.1(3) . . ?
C20 C18 P1 113.8(3) . . ?
C22 C21 C23 111.3(3) . . ?
C22 C21 P2 109.0(2) . . ?
C23 C21 P2 112.3(3) . . ?
C25 C24 C26 111.3(3) . . ?
C25 C24 P2 109.4(2) . . ?
C26 C24 P2 113.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_n0202a-1
_database_code_depnum_ccdc_archive 'CCDC 1867437'
loop_
_audit_author_name
_audit_author_address
'Jinseong Gwak' KAIST
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 N2 Ni O3 P2'
_chemical_formula_weight         605.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.069(5)
_cell_length_b                   11.770(3)
_cell_length_c                   15.216(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.157(8)
_cell_angle_gamma                90.00
_cell_volume                     3184.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    71090
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.00

_exptl_crystal_description       platy
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71090
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5603
_reflns_number_gt                5018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+8.8113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     377
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17560(2) 0.44129(3) 0.21562(3) 0.01760(13) Uani 1 1 d . A 2
P1 P 0.11183(4) 0.59594(7) 0.21674(5) 0.01673(18) Uani 1 1 d . A 2
P2 P 0.25053(4) 0.30474(7) 0.20517(5) 0.01729(18) Uani 1 1 d . A 2
O1 O 0.09771(14) 0.2922(2) 0.27573(17) 0.0331(6) Uani 1 1 d . A 2
O2 O 0.04559(14) 0.3276(2) 0.12826(18) 0.0376(6) Uani 1 1 d . A 2
N1 N 0.25889(14) 0.5402(2) 0.23618(19) 0.0207(6) Uani 1 1 d . A 2
N2 N 0.09681(15) 0.3423(2) 0.2041(2) 0.0259(6) Uani 1 1 d . A 2
C1 C 0.25972(17) 0.6452(3) 0.2797(2) 0.0190(6) Uani 1 1 d . A 2
C2 C 0.18984(16) 0.6885(2) 0.2775(2) 0.0177(6) Uani 1 1 d . A 2
C3 C 0.18506(17) 0.7896(3) 0.3225(2) 0.0204(6) Uani 1 1 d . A 2
H3A H 0.1371 0.8171 0.3182 0.025 Uiso 1 1 calc R A 2
C4 C 0.24915(18) 0.8511(3) 0.3736(2) 0.0218(6) Uani 1 1 d . A 2
C5 C 0.31803(18) 0.8076(3) 0.3770(2) 0.0256(7) Uani 1 1 d . A 2
H5A H 0.3627 0.8479 0.4114 0.031 Uiso 1 1 calc R A 2
C6 C 0.32375(18) 0.7082(3) 0.3323(2) 0.0258(7) Uani 1 1 d . A 2
H6A H 0.3720 0.6816 0.3371 0.031 Uiso 1 1 calc R A 2
C7 C 0.24382(19) 0.9583(3) 0.4253(2) 0.0262(7) Uani 1 1 d . A 2
H7A H 0.1909 0.9746 0.4143 0.039 Uiso 1 1 calc R A 2
H7B H 0.2656 1.0218 0.4022 0.039 Uiso 1 1 calc R A 2
H7C H 0.2714 0.9481 0.4930 0.039 Uiso 1 1 calc R A 2
C8 C 0.31700(16) 0.5060(3) 0.2057(2) 0.0186(6) Uani 1 1 d . A 2
C9 C 0.36684(18) 0.5804(3) 0.1845(2) 0.0256(7) Uani 1 1 d . A 2
H9A H 0.3633 0.6599 0.1929 0.031 Uiso 1 1 calc R A 2
C10 C 0.42052(18) 0.5392(3) 0.1517(2) 0.0274(7) Uani 1 1 d . A 2
H10A H 0.4533 0.5915 0.1383 0.033 Uiso 1 1 calc R A 2
C11 C 0.42842(18) 0.4238(3) 0.1374(2) 0.0263(7) Uani 1 1 d . A 2
C12 C 0.37867(17) 0.3500(3) 0.1561(2) 0.0225(7) Uani 1 1 d . A 2
H12A H 0.3822 0.2708 0.1463 0.027 Uiso 1 1 calc R A 2
C13 C 0.32357(16) 0.3900(3) 0.1889(2) 0.0183(6) Uani 1 1 d . A 2
C14 C 0.4891(2) 0.3805(3) 0.1036(3) 0.0347(8) Uani 1 1 d . A 2
H14A H 0.5186 0.4447 0.0949 0.052 Uiso 1 1 calc R A 2
H14B H 0.4658 0.3405 0.0435 0.052 Uiso 1 1 calc R A 2
H14C H 0.5221 0.3282 0.1505 0.052 Uiso 1 1 calc R A 2
C15 C 0.21780(19) 0.2062(3) 0.1046(2) 0.0256(7) Uani 1 1 d . A 2
H15A H 0.2630 0.1693 0.0982 0.031 Uiso 1 1 calc R A 2
C16 C 0.1674(2) 0.1121(3) 0.1199(3) 0.0351(8) Uani 1 1 d . A 2
H16A H 0.1512 0.0613 0.0652 0.053 Uiso 1 1 calc R A 2
H16B H 0.1232 0.1464 0.1277 0.053 Uiso 1 1 calc R A 2
H16C H 0.1957 0.0686 0.1765 0.053 Uiso 1 1 calc R A 2
C17 C 0.1778(2) 0.2735(3) 0.0149(2) 0.0349(8) Uani 1 1 d . A 2
H17A H 0.1603 0.2215 -0.0390 0.052 Uiso 1 1 calc R A 2
H17B H 0.2128 0.3288 0.0052 0.052 Uiso 1 1 calc R A 2
H17C H 0.1347 0.3135 0.0208 0.052 Uiso 1 1 calc R A 2
C18 C 0.29235(19) 0.2190(3) 0.3122(2) 0.0286(7) Uani 1 1 d . A 2
H18A H 0.2516 0.1694 0.3180 0.034 Uiso 1 1 calc R A 2
C19 C 0.3557(2) 0.1407(4) 0.3096(3) 0.0426(10) Uani 1 1 d . A 2
H19A H 0.3754 0.0976 0.3685 0.064 Uiso 1 1 calc R A 2
H19B H 0.3961 0.1864 0.3020 0.064 Uiso 1 1 calc R A 2
H19C H 0.3360 0.0880 0.2564 0.064 Uiso 1 1 calc R A 2
C20 C 0.3181(2) 0.2960(4) 0.3977(3) 0.0448(10) Uani 1 1 d . A 2
H20A H 0.3408 0.2502 0.4547 0.067 Uiso 1 1 calc R A 2
H20B H 0.2749 0.3377 0.4017 0.067 Uiso 1 1 calc R A 2
H20C H 0.3554 0.3500 0.3920 0.067 Uiso 1 1 calc R A 2
C21 C 0.06337(17) 0.6557(3) 0.0980(2) 0.0230(7) Uani 1 1 d . A 2
H21A H 0.0184 0.6072 0.0654 0.028 Uiso 1 1 calc R A 2
C22 C 0.03566(19) 0.7775(3) 0.1000(2) 0.0298(8) Uani 1 1 d . A 2
H22A H 0.0104 0.8046 0.0353 0.045 Uiso 1 1 calc R A 2
H22B H 0.0786 0.8268 0.1326 0.045 Uiso 1 1 calc R A 2
H22C H 0.0003 0.7789 0.1334 0.045 Uiso 1 1 calc R A 2
C23 C 0.1158(2) 0.6483(4) 0.0418(2) 0.0368(9) Uani 1 1 d . A 2
H23A H 0.0903 0.6799 -0.0214 0.055 Uiso 1 1 calc R A 2
H23B H 0.1287 0.5686 0.0366 0.055 Uiso 1 1 calc R A 2
H23C H 0.1617 0.6917 0.0742 0.055 Uiso 1 1 calc R A 2
C24 C 0.04577(17) 0.6038(3) 0.2799(2) 0.0211(6) Uani 1 1 d . A 2
H24A H 0.0337 0.6857 0.2850 0.025 Uiso 1 1 calc R A 2
C25 C 0.0830(2) 0.5569(3) 0.3796(2) 0.0289(7) Uani 1 1 d . A 2
H25A H 0.0476 0.5617 0.4129 0.043 Uiso 1 1 calc R A 2
H25B H 0.1280 0.6016 0.4135 0.043 Uiso 1 1 calc R A 2
H25C H 0.0971 0.4774 0.3764 0.043 Uiso 1 1 calc R A 2
C26 C -0.02810(18) 0.5415(3) 0.2260(3) 0.0274(7) Uani 1 1 d . A 2
H26A H -0.0621 0.5477 0.2610 0.041 Uiso 1 1 calc R A 2
H26B H -0.0175 0.4612 0.2190 0.041 Uiso 1 1 calc R A 2
H26C H -0.0518 0.5758 0.1635 0.041 Uiso 1 1 calc R A 2
O3A O 0.3677(3) 1.0538(5) 0.0826(4) 0.043(2) Uani 0.562(14) 1 d PD B 1
C27A C 0.4358(7) 0.9935(12) 0.1185(18) 0.142(9) Uani 0.562(14) 1 d PD B 1
H27A H 0.4634 1.0146 0.1851 0.171 Uiso 0.562(14) 1 calc PR B 1
H27B H 0.4679 1.0112 0.0816 0.171 Uiso 0.562(14) 1 calc PR B 1
C28A C 0.4153(6) 0.8622(10) 0.1106(9) 0.053(3) Uani 0.562(14) 1 d P B 1
H28A H 0.4292 0.8248 0.0610 0.064 Uiso 0.562(14) 1 calc PR B 1
H28B H 0.4404 0.8227 0.1713 0.064 Uiso 0.562(14) 1 calc PR B 1
C29A C 0.3357(9) 0.8647(12) 0.0863(9) 0.091(5) Uani 0.562(14) 1 d P B 1
H29A H 0.3118 0.7976 0.0478 0.109 Uiso 0.562(14) 1 calc PR B 1
H29B H 0.3224 0.8664 0.1434 0.109 Uiso 0.562(14) 1 calc PR B 1
C30A C 0.3139(6) 0.9627(8) 0.0355(7) 0.060(3) Uani 0.562(14) 1 d PD B 1
H30A H 0.2627 0.9841 0.0316 0.072 Uiso 0.562(14) 1 calc PR B 1
H30B H 0.3131 0.9513 -0.0293 0.072 Uiso 0.562(14) 1 calc PR B 1
O3B O 0.4707(15) 0.9182(19) 0.073(2) 0.211(11) Uani 0.438(14) 1 d P B 2
C27B C 0.463(2) 1.039(2) 0.0988(19) 0.27(3) Uani 0.438(14) 1 d PD B 2
H27C H 0.4649 1.0951 0.0508 0.323 Uiso 0.438(14) 1 calc PR B 2
H27D H 0.4987 1.0608 0.1622 0.323 Uiso 0.438(14) 1 calc PR B 2
C28B C 0.382(3) 1.013(3) 0.095(3) 0.32(3) Uani 0.438(14) 1 d PD B 2
H28C H 0.3836 1.0451 0.1562 0.379 Uiso 0.438(14) 1 calc PR B 2
H28D H 0.3519 1.0679 0.0474 0.379 Uiso 0.438(14) 1 calc PR B 2
C29B C 0.325(2) 0.913(3) 0.081(3) 0.32(3) Uani 0.438(14) 1 d PD B 2
H29C H 0.3016 0.9052 0.1294 0.379 Uiso 0.438(14) 1 calc PR B 2
H29D H 0.2905 0.8984 0.0162 0.379 Uiso 0.438(14) 1 calc PR B 2
C30B C 0.407(3) 0.870(4) 0.109(4) 0.32(3) Uani 0.438(14) 1 d PD B 2
H30C H 0.4030 0.7882 0.0926 0.379 Uiso 0.438(14) 1 calc PR B 2
H30D H 0.4294 0.8741 0.1783 0.379 Uiso 0.438(14) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.859(3) . ?
Ni1 N1 1.902(3) . ?
Ni1 P1 2.1925(10) . ?
Ni1 P2 2.1940(9) . ?
P1 C2 1.806(3) . ?
P1 C24 1.842(3) . ?
P1 C21 1.846(3) . ?
P2 C13 1.805(3) . ?
P2 C18 1.836(3) . ?
P2 C15 1.841(3) . ?
O1 N2 1.233(4) . ?
O2 N2 1.226(4) . ?
N1 C1 1.400(4) . ?
N1 C8 1.406(4) . ?
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.393(4) . ?
C4 C7 1.510(4) . ?
C5 C6 1.377(5) . ?
C8 C13 1.403(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.378(5) . ?
C10 C11 1.393(5) . ?
C11 C12 1.389(5) . ?
C11 C14 1.514(4) . ?
C12 C13 1.398(4) . ?
C15 C17 1.523(5) . ?
C15 C16 1.538(5) . ?
C18 C20 1.514(5) . ?
C18 C19 1.531(5) . ?
C21 C22 1.531(5) . ?
C21 C23 1.535(4) . ?
C24 C25 1.528(5) . ?
C24 C26 1.537(4) . ?
O3A C27A 1.406(11) . ?
O3A C30A 1.478(9) . ?
C27A C28A 1.588(18) . ?
C28A C29A 1.426(18) . ?
C29A C30A 1.367(17) . ?
O3B C27B 1.50(4) . ?
O3B C30B 1.60(6) . ?
C27B C28B 1.56(2) . ?
C28B C29B 1.56(2) . ?
C29B C30B 1.56(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
N2 Ni1 N1 176.13(12) . . ?
N2 Ni1 P1 95.13(9) . . ?
N1 Ni1 P1 85.58(8) . . ?
N2 Ni1 P2 93.40(9) . . ?
N1 Ni1 P2 86.19(8) . . ?
P1 Ni1 P2 170.48(3) . . ?
C2 P1 C24 107.13(14) . . ?
C2 P1 C21 107.46(15) . . ?
C24 P1 C21 107.25(14) . . ?
C2 P1 Ni1 98.51(10) . . ?
C24 P1 Ni1 122.11(11) . . ?
C21 P1 Ni1 113.07(11) . . ?
C13 P2 C18 108.53(15) . . ?
C13 P2 C15 106.45(14) . . ?
C18 P2 C15 107.44(16) . . ?
C13 P2 Ni1 99.08(10) . . ?
C18 P2 Ni1 115.09(12) . . ?
C15 P2 Ni1 119.19(11) . . ?
C1 N1 C8 122.3(2) . . ?
C1 N1 Ni1 118.99(19) . . ?
C8 N1 Ni1 118.7(2) . . ?
O2 N2 O1 121.1(3) . . ?
O2 N2 Ni1 121.3(2) . . ?
O1 N2 Ni1 117.6(2) . . ?
N1 C1 C6 126.5(3) . . ?
N1 C1 C2 117.2(3) . . ?
C6 C1 C2 116.2(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 P1 125.4(2) . . ?
C1 C2 P1 112.9(2) . . ?
C4 C3 C2 121.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 121.0(3) . . ?
C5 C4 C7 121.8(3) . . ?
C6 C5 C4 122.4(3) . . ?
C5 C6 C1 121.4(3) . . ?
C13 C8 N1 118.2(3) . . ?
C13 C8 C9 116.7(3) . . ?
N1 C8 C9 125.0(3) . . ?
C10 C9 C8 120.9(3) . . ?
C9 C10 C11 122.4(3) . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C14 121.4(3) . . ?
C10 C11 C14 121.4(3) . . ?
C11 C12 C13 121.3(3) . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 P2 125.4(2) . . ?
C8 C13 P2 113.1(2) . . ?
C17 C15 C16 111.9(3) . . ?
C17 C15 P2 109.1(2) . . ?
C16 C15 P2 111.8(2) . . ?
C20 C18 C19 111.6(3) . . ?
C20 C18 P2 109.6(3) . . ?
C19 C18 P2 113.7(2) . . ?
C22 C21 C23 111.3(3) . . ?
C22 C21 P1 113.0(2) . . ?
C23 C21 P1 109.1(2) . . ?
C25 C24 C26 111.4(3) . . ?
C25 C24 P1 109.9(2) . . ?
C26 C24 P1 111.4(2) . . ?
C27A O3A C30A 101.8(9) . . ?
O3A C27A C28A 107.1(11) . . ?
C29A C28A C27A 102.1(10) . . ?
C30A C29A C28A 104.0(12) . . ?
C29A C30A O3A 108.8(10) . . ?
C27B O3B C30B 95(3) . . ?
O3B C27B C28B 89(2) . . ?
C29B C28B C27B 142(3) . . ?
C30B C29B C28B 68(3) . . ?
C29B C30B O3B 127(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_n0209a-2
_database_code_depnum_ccdc_archive 'CCDC 1867438'
loop_
_audit_author_name
_audit_author_address
'Jinseong Gwak' KAIST
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H40 N2 Ni O P2'
_chemical_formula_sum            'C26 H40 N2 Ni O P2'
_chemical_formula_weight         517.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.2521(9)
_cell_length_b                   13.1173(8)
_cell_length_c                   31.732(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.841(3)
_cell_angle_gamma                90.00
_cell_volume                     5503.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    65752
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      24.51

_exptl_crystal_description       Platy
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65752
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         24.51
_reflns_number_total             9062
_reflns_number_gt                8655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0531P)²+35.7448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.968(13)
_refine_ls_number_reflns         9062
_refine_ls_number_parameters     577
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.09706(4) 0.10466(4) 0.042934(19) 0.01561(15) Uani 1 1 d . . .
Ni2 Ni 0.73031(4) 0.71411(5) 0.25620(2) 0.01768(15) Uani 1 1 d . . .
P1 P -0.02945(9) 0.09680(9) -0.00662(4) 0.0174(3) Uani 1 1 d . . .
P2 P 0.26446(9) 0.08077(9) 0.05385(4) 0.0162(3) Uani 1 1 d . . .
P3 P 0.75337(9) 0.88210(9) 0.24659(4) 0.0164(3) Uani 1 1 d . . .
P4 P 0.74830(9) 0.59126(9) 0.30416(4) 0.0156(3) Uani 1 1 d . . .
O1 O 0.0660(4) 0.2991(3) 0.07109(15) 0.0438(11) Uani 1 1 d . . .
O2 O 0.5305(3) 0.6795(4) 0.23202(16) 0.0446(12) Uani 1 1 d . . .
N1 N 0.0970(3) -0.0472(3) 0.03797(13) 0.0166(8) Uani 1 1 d . . .
N2 N 0.0681(3) 0.2096(3) 0.07078(13) 0.0231(10) Uani 1 1 d . . .
N3 N 0.8813(3) 0.7129(3) 0.25891(12) 0.0166(9) Uani 1 1 d . . .
N4 N 0.6189(3) 0.6822(3) 0.22994(14) 0.0271(10) Uani 1 1 d . . .
C1 C -0.0261(4) -0.0365(4) -0.02067(15) 0.0162(10) Uani 1 1 d . . .
C2 C 0.0447(4) -0.0947(4) 0.00470(15) 0.0160(10) Uani 1 1 d . . .
C3 C 0.0585(4) -0.1969(4) -0.00823(15) 0.0186(11) Uani 1 1 d . . .
H3A H 0.1086 -0.2376 0.0065 0.022 Uiso 1 1 calc R . .
C4 C 0.0009(4) -0.2385(4) -0.04173(16) 0.0207(10) Uani 1 1 d . . .
H4B H 0.0122 -0.3075 -0.0492 0.025 Uiso 1 1 calc R . .
C5 C -0.0730(4) -0.1832(4) -0.06493(15) 0.0201(10) Uani 1 1 d . . .
C6 C -0.0829(4) -0.0812(4) -0.05441(15) 0.0206(11) Uani 1 1 d . . .
H6A H -0.1300 -0.0403 -0.0707 0.025 Uiso 1 1 calc R . .
C7 C -0.1365(5) -0.2324(5) -0.10082(18) 0.0342(14) Uani 1 1 d . . .
H7A H -0.1843 -0.1823 -0.1135 0.051 Uiso 1 1 calc R . .
H7B H -0.1740 -0.2900 -0.0899 0.051 Uiso 1 1 calc R . .
H7C H -0.0924 -0.2568 -0.1223 0.051 Uiso 1 1 calc R . .
C8 C 0.1693(4) -0.0997(4) 0.06386(15) 0.0165(10) Uani 1 1 d . . .
C9 C 0.2606(4) -0.0474(4) 0.07607(15) 0.0161(10) Uani 1 1 d . . .
C10 C 0.3321(4) -0.0919(4) 0.10428(16) 0.0190(10) Uani 1 1 d . . .
H10A H 0.3929 -0.0561 0.1119 0.023 Uiso 1 1 calc R . .
C11 C 0.3170(4) -0.1874(4) 0.12157(15) 0.0207(11) Uani 1 1 d . . .
C12 C 0.2279(4) -0.2378(4) 0.10961(16) 0.0204(10) Uani 1 1 d . . .
H12A H 0.2163 -0.3034 0.1211 0.025 Uiso 1 1 calc R . .
C13 C 0.1553(4) -0.1958(4) 0.08157(15) 0.0191(10) Uani 1 1 d . . .
H13A H 0.0951 -0.2327 0.0742 0.023 Uiso 1 1 calc R . .
C14 C 0.3944(4) -0.2334(4) 0.15340(18) 0.0294(12) Uani 1 1 d . . .
H14A H 0.3706 -0.3003 0.1623 0.044 Uiso 1 1 calc R . .
H14B H 0.4035 -0.1884 0.1780 0.044 Uiso 1 1 calc R . .
H14C H 0.4590 -0.2413 0.1404 0.044 Uiso 1 1 calc R . .
C15 C -0.0333(4) 0.1710(4) -0.05610(16) 0.0278(12) Uani 1 1 d . . .
H15A H -0.0931 0.1487 -0.0747 0.033 Uiso 1 1 calc R . .
C16 C 0.0617(5) 0.1541(5) -0.07910(19) 0.0407(15) Uani 1 1 d . . .
H16A H 0.0579 0.1939 -0.1053 0.061 Uiso 1 1 calc R . .
H16B H 0.0680 0.0815 -0.0858 0.061 Uiso 1 1 calc R . .
H16C H 0.1208 0.1758 -0.0611 0.061 Uiso 1 1 calc R . .
C17 C -0.0455(6) 0.2839(4) -0.0453(2) 0.0411(16) Uani 1 1 d . . .
H17A H -0.0478 0.3243 -0.0713 0.062 Uiso 1 1 calc R . .
H17B H 0.0120 0.3060 -0.0265 0.062 Uiso 1 1 calc R . .
H17C H -0.1084 0.2936 -0.0313 0.062 Uiso 1 1 calc R . .
C18 C -0.1537(4) 0.1178(4) 0.01550(17) 0.0251(12) Uani 1 1 d . . .
H18A H -0.1564 0.1903 0.0251 0.030 Uiso 1 1 calc R . .
C19 C -0.2439(5) 0.0994(5) -0.0157(2) 0.0437(17) Uani 1 1 d . . .
H19A H -0.3066 0.1125 -0.0019 0.066 Uiso 1 1 calc R . .
H19B H -0.2433 0.0285 -0.0254 0.066 Uiso 1 1 calc R . .
H19C H -0.2401 0.1453 -0.0399 0.066 Uiso 1 1 calc R . .
C20 C -0.1609(4) 0.0493(5) 0.0543(2) 0.0351(14) Uani 1 1 d . . .
H20A H -0.2263 0.0600 0.0664 0.053 Uiso 1 1 calc R . .
H20B H -0.1062 0.0663 0.0755 0.053 Uiso 1 1 calc R . .
H20C H -0.1549 -0.0223 0.0460 0.053 Uiso 1 1 calc R . .
C21 C 0.3420(4) 0.1582(4) 0.09245(16) 0.0229(11) Uani 1 1 d . . .
H21A H 0.4110 0.1273 0.0963 0.027 Uiso 1 1 calc R . .
C22 C 0.2948(4) 0.1592(4) 0.13527(17) 0.0280(12) Uani 1 1 d . . .
H22A H 0.3367 0.2004 0.1554 0.042 Uiso 1 1 calc R . .
H22B H 0.2907 0.0893 0.1459 0.042 Uiso 1 1 calc R . .
H22C H 0.2267 0.1885 0.1319 0.042 Uiso 1 1 calc R . .
C23 C 0.3518(4) 0.2665(4) 0.0752(2) 0.0343(13) Uani 1 1 d . . .
H23A H 0.3928 0.3078 0.0957 0.052 Uiso 1 1 calc R . .
H23B H 0.2844 0.2969 0.0706 0.052 Uiso 1 1 calc R . .
H23C H 0.3845 0.2642 0.0485 0.052 Uiso 1 1 calc R . .
C24 C 0.3421(4) 0.0685(4) 0.00781(17) 0.0259(12) Uani 1 1 d . . .
H24A H 0.3476 0.1378 -0.0049 0.031 Uiso 1 1 calc R . .
C25 C 0.2874(5) 0.0005(5) -0.02525(17) 0.0333(13) Uani 1 1 d . . .
H25A H 0.3281 -0.0056 -0.0498 0.050 Uiso 1 1 calc R . .
H25B H 0.2216 0.0305 -0.0340 0.050 Uiso 1 1 calc R . .
H25C H 0.2774 -0.0673 -0.0132 0.050 Uiso 1 1 calc R . .
C26 C 0.4491(4) 0.0307(5) 0.01900(19) 0.0320(13) Uani 1 1 d . . .
H26A H 0.4858 0.0260 -0.0067 0.048 Uiso 1 1 calc R . .
H26B H 0.4464 -0.0368 0.0322 0.048 Uiso 1 1 calc R . .
H26C H 0.4840 0.0784 0.0388 0.048 Uiso 1 1 calc R . .
C27 C 0.9271(4) 0.7829(4) 0.23357(15) 0.0179(10) Uani 1 1 d . . .
C28 C 0.8750(3) 0.8748(4) 0.22336(14) 0.0165(10) Uani 1 1 d . . .
C29 C 0.9151(4) 0.9463(4) 0.19677(15) 0.0183(10) Uani 1 1 d . . .
H29A H 0.8791 1.0077 0.1906 0.022 Uiso 1 1 calc R . .
C30 C 1.0068(4) 0.9297(4) 0.17907(15) 0.0203(10) Uani 1 1 d . . .
C31 C 1.0558(4) 0.8383(4) 0.18841(16) 0.0213(11) Uani 1 1 d . . .
H31A H 1.1177 0.8246 0.1760 0.026 Uiso 1 1 calc R . .
C32 C 1.0183(4) 0.7666(4) 0.21491(16) 0.0205(10) Uani 1 1 d . . .
H32A H 1.0548 0.7053 0.2206 0.025 Uiso 1 1 calc R . .
C33 C 1.0499(4) 1.0065(4) 0.14979(17) 0.0285(12) Uani 1 1 d . . .
H33A H 1.0049 1.0657 0.1469 0.043 Uiso 1 1 calc R . .
H33B H 1.0559 0.9753 0.1220 0.043 Uiso 1 1 calc R . .
H33C H 1.1168 1.0282 0.1614 0.043 Uiso 1 1 calc R . .
C34 C 0.9343(4) 0.6664(4) 0.29218(15) 0.0156(10) Uani 1 1 d . . .
C35 C 0.8830(4) 0.5972(4) 0.31780(15) 0.0167(10) Uani 1 1 d . . .
C36 C 0.9334(4) 0.5451(4) 0.35087(15) 0.0195(10) Uani 1 1 d . . .
H36A H 0.8967 0.4985 0.3669 0.023 Uiso 1 1 calc R . .
C37 C 1.0358(4) 0.5588(4) 0.36128(16) 0.0197(10) Uani 1 1 d . . .
C38 C 1.0848(4) 0.6326(4) 0.33835(15) 0.0202(11) Uani 1 1 d . . .
H38A H 1.1537 0.6476 0.3460 0.024 Uiso 1 1 calc R . .
C39 C 1.0368(4) 0.6844(4) 0.30505(15) 0.0177(10) Uani 1 1 d . . .
H39A H 1.0736 0.7335 0.2903 0.021 Uiso 1 1 calc R . .
C40 C 1.0918(4) 0.5003(5) 0.39690(19) 0.0342(14) Uani 1 1 d . . .
H40A H 1.0453 0.4526 0.4094 0.051 Uiso 1 1 calc R . .
H40B H 1.1185 0.5483 0.4186 0.051 Uiso 1 1 calc R . .
H40C H 1.1479 0.4623 0.3858 0.051 Uiso 1 1 calc R . .
C41 C 0.6693(4) 0.9562(4) 0.20926(16) 0.0210(11) Uani 1 1 d . . .
H41A H 0.6990 1.0257 0.2061 0.025 Uiso 1 1 calc R . .
C42 C 0.5653(4) 0.9674(4) 0.22753(19) 0.0314(13) Uani 1 1 d . . .
H42A H 0.5204 1.0069 0.2080 0.047 Uiso 1 1 calc R . .
H42B H 0.5731 1.0026 0.2548 0.047 Uiso 1 1 calc R . .
H42C H 0.5362 0.8997 0.2315 0.047 Uiso 1 1 calc R . .
C43 C 0.6601(4) 0.9052(4) 0.16601(17) 0.0304(13) Uani 1 1 d . . .
H43A H 0.6158 0.9460 0.1466 0.046 Uiso 1 1 calc R . .
H43B H 0.6313 0.8368 0.1686 0.046 Uiso 1 1 calc R . .
H43C H 0.7272 0.8999 0.1549 0.046 Uiso 1 1 calc R . .
C44 C 0.7744(4) 0.9652(4) 0.29342(16) 0.0246(12) Uani 1 1 d . . .
H44A H 0.7080 0.9730 0.3063 0.029 Uiso 1 1 calc R . .
C45 C 0.8116(5) 1.0722(4) 0.28295(18) 0.0309(13) Uani 1 1 d . . .
H45A H 0.8216 1.1121 0.3090 0.046 Uiso 1 1 calc R . .
H45B H 0.7613 1.1059 0.2637 0.046 Uiso 1 1 calc R . .
H45C H 0.8758 1.0670 0.2695 0.046 Uiso 1 1 calc R . .
C46 C 0.8465(5) 0.9126(5) 0.32584(18) 0.0337(14) Uani 1 1 d . . .
H46A H 0.8580 0.9565 0.3507 0.051 Uiso 1 1 calc R . .
H46B H 0.9110 0.8995 0.3134 0.051 Uiso 1 1 calc R . .
H46C H 0.8169 0.8478 0.3343 0.051 Uiso 1 1 calc R . .
C47 C 0.7241(4) 0.4646(4) 0.27967(17) 0.0239(11) Uani 1 1 d . . .
H47A H 0.6505 0.4609 0.2706 0.029 Uiso 1 1 calc R . .
C48 C 0.7486(5) 0.3747(5) 0.3094(2) 0.0400(15) Uani 1 1 d . . .
H48A H 0.7342 0.3106 0.2944 0.060 Uiso 1 1 calc R . .
H48B H 0.7071 0.3791 0.3338 0.060 Uiso 1 1 calc R . .
H48C H 0.8203 0.3768 0.3192 0.060 Uiso 1 1 calc R . .
C49 C 0.7827(4) 0.4565(5) 0.24022(19) 0.0345(14) Uani 1 1 d . . .
H49A H 0.7702 0.3897 0.2270 0.052 Uiso 1 1 calc R . .
H49B H 0.8551 0.4643 0.2479 0.052 Uiso 1 1 calc R . .
H49C H 0.7604 0.5103 0.2203 0.052 Uiso 1 1 calc R . .
C50 C 0.6846(4) 0.5897(4) 0.35413(16) 0.0248(12) Uani 1 1 d . . .
H50A H 0.7100 0.5303 0.3715 0.030 Uiso 1 1 calc R . .
C51 C 0.5707(4) 0.5771(6) 0.3437(2) 0.0410(16) Uani 1 1 d . . .
H51A H 0.5357 0.5757 0.3699 0.062 Uiso 1 1 calc R . .
H51B H 0.5580 0.5131 0.3282 0.062 Uiso 1 1 calc R . .
H51C H 0.5455 0.6344 0.3262 0.062 Uiso 1 1 calc R . .
C52 C 0.7067(5) 0.6878(5) 0.37902(19) 0.0382(15) Uani 1 1 d . . .
H52A H 0.6725 0.6856 0.4054 0.057 Uiso 1 1 calc R . .
H52B H 0.6820 0.7464 0.3622 0.057 Uiso 1 1 calc R . .
H52C H 0.7798 0.6944 0.3854 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.694(4) . ?
Ni1 N1 1.999(4) . ?
Ni1 P1 2.2228(13) . ?
Ni1 P2 2.2442(13) . ?
Ni2 N4 1.698(4) . ?
Ni2 N3 1.997(4) . ?
Ni2 P4 2.2182(13) . ?
Ni2 P3 2.2483(14) . ?
P1 C1 1.805(5) . ?
P1 C15 1.845(5) . ?
P1 C18 1.853(5) . ?
P2 C9 1.825(5) . ?
P2 C21 1.849(5) . ?
P2 C24 1.850(5) . ?
P3 C28 1.819(5) . ?
P3 C41 1.847(5) . ?
P3 C44 1.849(5) . ?
P4 C35 1.810(5) . ?
P4 C50 1.846(5) . ?
P4 C47 1.852(5) . ?
O1 N2 1.174(6) . ?
O2 N4 1.179(6) . ?
N1 C2 1.373(6) . ?
N1 C8 1.400(6) . ?
N3 C34 1.371(6) . ?
N3 C27 1.387(6) . ?
C1 C6 1.396(7) . ?
C1 C2 1.418(7) . ?
C2 C3 1.417(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.387(7) . ?
C5 C7 1.515(7) . ?
C8 C13 1.398(7) . ?
C8 C9 1.422(7) . ?
C9 C10 1.388(7) . ?
C10 C11 1.387(7) . ?
C11 C12 1.385(8) . ?
C11 C14 1.516(7) . ?
C12 C13 1.380(7) . ?
C15 C16 1.514(9) . ?
C15 C17 1.530(8) . ?
C18 C19 1.520(8) . ?
C18 C20 1.533(8) . ?
C21 C23 1.531(8) . ?
C21 C22 1.533(7) . ?
C24 C26 1.521(8) . ?
C24 C25 1.523(8) . ?
C27 C32 1.397(7) . ?
C27 C28 1.416(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.390(7) . ?
C30 C31 1.386(7) . ?
C30 C33 1.508(7) . ?
C31 C32 1.376(7) . ?
C34 C39 1.412(7) . ?
C34 C35 1.422(7) . ?
C35 C36 1.386(7) . ?
C36 C37 1.386(7) . ?
C37 C38 1.397(7) . ?
C37 C40 1.518(7) . ?
C38 C39 1.376(7) . ?
C41 C43 1.524(7) . ?
C41 C42 1.538(7) . ?
C44 C46 1.522(8) . ?
C44 C45 1.531(8) . ?
C47 C49 1.520(8) . ?
C47 C48 1.533(8) . ?
C50 C52 1.528(8) . ?
C50 C51 1.533(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 148.5(2) . . ?
N2 Ni1 P1 102.71(15) . . ?
N1 Ni1 P1 84.35(12) . . ?
N2 Ni1 P2 106.82(15) . . ?
N1 Ni1 P2 82.44(13) . . ?
P1 Ni1 P2 142.53(5) . . ?
N4 Ni2 N3 148.7(2) . . ?
N4 Ni2 P4 101.99(15) . . ?
N3 Ni2 P4 84.46(12) . . ?
N4 Ni2 P3 107.24(15) . . ?
N3 Ni2 P3 82.45(12) . . ?
P4 Ni2 P3 142.72(5) . . ?
C1 P1 C15 107.5(2) . . ?
C1 P1 C18 105.9(2) . . ?
C15 P1 C18 105.6(3) . . ?
C1 P1 Ni1 100.94(16) . . ?
C15 P1 Ni1 123.64(19) . . ?
C18 P1 Ni1 111.86(17) . . ?
C9 P2 C21 106.2(2) . . ?
C9 P2 C24 104.9(2) . . ?
C21 P2 C24 104.9(2) . . ?
C9 P2 Ni1 97.78(16) . . ?
C21 P2 Ni1 121.67(17) . . ?
C24 P2 Ni1 119.13(18) . . ?
C28 P3 C41 106.3(2) . . ?
C28 P3 C44 105.5(2) . . ?
C41 P3 C44 104.9(2) . . ?
C28 P3 Ni2 97.81(16) . . ?
C41 P3 Ni2 121.41(17) . . ?
C44 P3 Ni2 118.91(19) . . ?
C35 P4 C50 107.2(2) . . ?
C35 P4 C47 106.2(2) . . ?
C50 P4 C47 105.9(2) . . ?
C35 P4 Ni2 101.06(16) . . ?
C50 P4 Ni2 124.27(18) . . ?
C47 P4 Ni2 110.85(18) . . ?
C2 N1 C8 121.3(4) . . ?
C2 N1 Ni1 120.7(3) . . ?
C8 N1 Ni1 116.5(3) . . ?
O1 N2 Ni1 145.4(4) . . ?
C34 N3 C27 121.3(4) . . ?
C34 N3 Ni2 119.8(3) . . ?
C27 N3 Ni2 116.5(3) . . ?
O2 N4 Ni2 144.6(5) . . ?
C6 C1 C2 120.7(4) . . ?
C6 C1 P1 125.1(4) . . ?
C2 C1 P1 114.1(4) . . ?
N1 C2 C3 125.7(4) . . ?
N1 C2 C1 118.2(4) . . ?
C3 C2 C1 116.0(4) . . ?
C4 C3 C2 121.5(5) . . ?
C3 C4 C5 122.4(5) . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C7 122.4(5) . . ?
C4 C5 C7 120.8(5) . . ?
C5 C6 C1 122.4(5) . . ?
C13 C8 N1 125.1(4) . . ?
C13 C8 C9 117.3(4) . . ?
N1 C8 C9 117.4(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 P2 127.0(4) . . ?
C8 C9 P2 112.6(3) . . ?
C11 C10 C9 121.7(5) . . ?
C12 C11 C10 117.8(5) . . ?
C12 C11 C14 121.3(5) . . ?
C10 C11 C14 120.9(5) . . ?
C13 C12 C11 122.0(5) . . ?
C12 C13 C8 121.0(5) . . ?
C16 C15 C17 110.7(5) . . ?
C16 C15 P1 110.9(4) . . ?
C17 C15 P1 108.5(4) . . ?
C19 C18 C20 110.0(5) . . ?
C19 C18 P1 114.2(4) . . ?
C20 C18 P1 108.8(4) . . ?
C23 C21 C22 111.0(4) . . ?
C23 C21 P2 109.3(4) . . ?
C22 C21 P2 110.5(3) . . ?
C26 C24 C25 111.3(5) . . ?
C26 C24 P2 113.8(4) . . ?
C25 C24 P2 109.3(4) . . ?
N3 C27 C32 124.6(4) . . ?
N3 C27 C28 118.1(4) . . ?
C32 C27 C28 117.1(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 P3 126.6(4) . . ?
C27 C28 P3 112.5(3) . . ?
C30 C29 C28 121.3(5) . . ?
C31 C30 C29 117.3(5) . . ?
C31 C30 C33 121.2(5) . . ?
C29 C30 C33 121.5(5) . . ?
C32 C31 C30 122.6(5) . . ?
C31 C32 C27 120.8(5) . . ?
N3 C34 C39 125.5(4) . . ?
N3 C34 C35 119.0(4) . . ?
C39 C34 C35 115.4(4) . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 P4 125.3(4) . . ?
C34 C35 P4 113.1(4) . . ?
C37 C36 C35 122.1(5) . . ?
C36 C37 C38 116.6(4) . . ?
C36 C37 C40 122.3(5) . . ?
C38 C37 C40 121.1(5) . . ?
C39 C38 C37 122.3(5) . . ?
C38 C39 C34 121.8(5) . . ?
C43 C41 C42 111.2(4) . . ?
C43 C41 P3 110.8(3) . . ?
C42 C41 P3 109.0(4) . . ?
C46 C44 C45 111.4(5) . . ?
C46 C44 P3 109.2(4) . . ?
C45 C44 P3 113.5(4) . . ?
C49 C47 C48 110.8(5) . . ?
C49 C47 P4 109.0(4) . . ?
C48 C47 P4 114.1(4) . . ?
C52 C50 C51 110.8(5) . . ?
C52 C50 P4 110.6(4) . . ?
C51 C50 P4 108.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.054
