# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2320679'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H61 N4 P2 Sc Si'
_chemical_formula_sum            'C38 H61 N4 P2 Sc Si'
_chemical_formula_weight         708.89
_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'
N N 0.0061 0.0033 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5452(10)
_cell_length_b                   15.3097(10)
_cell_length_c                   17.8477(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.496(2)
_cell_angle_gamma                90
_cell_volume                     4211.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.326
_cell_measurement_theta_min      2.659
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7696.
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    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93215
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5974
_reflns_number_total             9649
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     684
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.071
_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)+(0.0703P)²+4.8080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2012
_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. Restrained distances
 C31A-C29A = C31-C29 = C30-C29 = C30A-C29A = C34-C32 = C33-C32 = C33A-C32A =
 C34A-C32A
 1.54 with sigma of 0.01
 C30A-C31A = C31-C30 = C33-C34 = C33A-C34A
 2.515 with sigma of 0.02
 N4-C28 \\sim N4-C28A
 with sigma of 0.02
 C32-C29 \\sim C29A-C32A
 with sigma of 0.02
 P2A-C28A \\sim P2-C28
 with sigma of 0.02
 P2A-C32A \\sim P2-C32
 with sigma of 0.02
 P2-C29 \\sim P2A-C29A
 with sigma of 0.02
 Sc1-N1 \\sim Sc1-N1A
 with sigma of 0.02
 N2-C6A \\sim N2-C6
 with sigma of 0.02
 C6A-C5A \\sim C6-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P2 \\sim C32 \\sim C29 \\sim C30 \\sim C34 \\sim C33 \\sim C31 \\sim P2A \\sim
C32A \\sim C29A \\sim C30A \\sim C34A \\sim C33A \\sim C31A \\sim C28 \\sim
C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
N1 \\sim C6 \\sim C5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C2A \\sim C4A
\\sim C5A \\sim C1A \\sim N1A \\sim C6A \\sim C3A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 P2, C32, C29, C30, C34, C33, C31, P2A, C32A, C29A, C30A, C34A, C33A, C31A, N4,
  C28, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1, C6, C5, C1, C2, C3, C4, C2A, C4A, C5A, C1A, N1A, C6A, C3A, Sc1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{N1, C1, C2, C3, C4, C5, C6}
6. Others
 Sof(P2A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C32A)=Sof(H32A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(P2)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C32)=Sof(H32)=Sof(C29)=Sof(H29)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 FVAR(1)
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C18(H18), C15(H15), C32(H32), C29(H29), C32A(H32A), C29A(H29A)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C7(H7A,H7B), C21(H21A,H21B), C28(H28A,H28B),
 C35(H35A,H35B), C28A(H28C,H28D), C6A(H6AA,H6AB)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C26(H26), C9(H9), C23(H23), C12(H12),
 C25(H25), C24(H24), C10(H10), C11(H11), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C38(H38A,H38B,
 H38C), C36(H36A,H36B,H36C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C),
 C30A(H30D,H30E,H30F), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C31A(H31D,
 H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.24750(4) 0.40494(4) 0.30294(4) 0.04229(19) Uani 1 1 d D . . . .
P1 P 0.33622(6) 0.43628(7) 0.16565(6) 0.0506(3) Uani 1 1 d . . . . .
P2 P 0.1678(10) 0.6954(11) 0.3134(8) 0.067(2) Uani 0.372(10) 1 d D U P A 1
Si1 Si 0.43976(9) 0.34706(10) 0.43002(8) 0.0775(4) Uani 1 1 d . . . . .
N3 N 0.27440(19) 0.30081(19) 0.23027(17) 0.0452(7) Uani 1 1 d . . . . .
N4 N 0.17223(19) 0.51737(19) 0.27316(18) 0.0465(7) Uani 1 1 d D . . . .
N2 N 0.11643(19) 0.32592(18) 0.30433(17) 0.0446(7) Uani 1 1 d D . . . .
N1 N 0.2138(10) 0.4073(9) 0.4263(5) 0.0540(19) Uani 0.609(17) 1 d D U P B 1
C1 C 0.2478(9) 0.4653(8) 0.4777(5) 0.062(2) Uani 0.609(17) 1 d D U P B 1
H1 H 0.290049 0.503934 0.465596 0.075 Uiso 0.609(17) 1 calc R U P B 1
C2 C 0.2213(9) 0.4690(8) 0.5487(5) 0.073(2) Uani 0.609(17) 1 d D U P B 1
H2 H 0.244060 0.510615 0.583758 0.087 Uiso 0.609(17) 1 calc R U P B 1
C3 C 0.1617(9) 0.4106(7) 0.5661(5) 0.067(2) Uani 0.609(17) 1 d D U P B 1
H3 H 0.145038 0.410951 0.614253 0.080 Uiso 0.609(17) 1 calc R U P B 1
C4 C 0.1250(8) 0.3506(7) 0.5137(5) 0.066(2) Uani 0.609(17) 1 d D U P B 1
H4 H 0.082827 0.311412 0.525017 0.079 Uiso 0.609(17) 1 calc R U P B 1
C5 C 0.1538(9) 0.3513(8) 0.4437(5) 0.055(2) Uani 0.609(17) 1 d D U P B 1
C6 C 0.1196(12) 0.2883(8) 0.3822(5) 0.053(2) Uani 0.609(17) 1 d D U P B 1
H6A H 0.156051 0.236706 0.385966 0.063 Uiso 0.609(17) 1 calc R U P B 1
H6B H 0.061577 0.270318 0.390066 0.063 Uiso 0.609(17) 1 calc R U P B 1
C27 C 0.1020(2) 0.5123(2) 0.2171(2) 0.0439(8) Uani 1 1 d . . . . .
C13 C 0.2552(2) 0.2130(2) 0.2371(2) 0.0440(8) Uani 1 1 d . . . . .
C22 C 0.0406(2) 0.4447(2) 0.2224(2) 0.0462(8) Uani 1 1 d . . . . .
C8 C 0.1705(3) 0.1901(2) 0.2499(2) 0.0483(9) Uani 1 1 d . . . . .
C26 C 0.0862(3) 0.5692(3) 0.1550(2) 0.0554(10) Uani 1 1 d . . . . .
H26 H 0.122232 0.617161 0.151889 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3497(3) 0.3206(2) 0.1910(2) 0.0530(9) Uani 1 1 d . . . . .
H14A H 0.349400 0.284609 0.146225 0.064 Uiso 1 1 calc R U . . .
H14B H 0.403555 0.311018 0.223973 0.064 Uiso 1 1 calc R U . . .
C7 C 0.1017(2) 0.2583(2) 0.2436(2) 0.0488(9) Uani 1 1 d . . . . .
H7A H 0.046057 0.230541 0.245991 0.059 Uiso 1 1 calc R U . . .
H7B H 0.099266 0.286745 0.194804 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0441(2) 0.3917(3) 0.2923(2) 0.0524(9) Uani 1 1 d . . . . .
H21A H -0.010580 0.361058 0.291489 0.063 Uiso 1 1 calc R U . . .
H21B H 0.049687 0.431037 0.335320 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2259(17) 0.5967(12) 0.2834(18) 0.059(3) Uani 0.372(10) 1 d D U P A 1
H28A H 0.247837 0.609751 0.236236 0.070 Uiso 0.372(10) 1 calc R U P A 1
H28B H 0.275383 0.585034 0.321075 0.070 Uiso 0.372(10) 1 calc R U P A 1
C9 C 0.1507(3) 0.1039(2) 0.2635(3) 0.0632(11) Uani 1 1 d . . . . .
H9 H 0.095270 0.089981 0.273916 0.076 Uiso 1 1 calc R U . . .
C23 C -0.0257(3) 0.4330(3) 0.1640(3) 0.0639(11) Uani 1 1 d . . . . .
H23 H -0.064496 0.387223 0.167031 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3143(3) 0.1441(3) 0.2320(2) 0.0573(10) Uani 1 1 d . . . . .
H12 H 0.369380 0.156584 0.219932 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0179(3) 0.5550(3) 0.0983(2) 0.0681(12) Uani 1 1 d . . . . .
H25 H 0.009456 0.593183 0.057482 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2872(3) 0.4287(3) 0.0656(2) 0.0620(11) Uani 1 1 d . . . . .
H18 H 0.326846 0.395163 0.038333 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2010(3) 0.3796(3) 0.0589(3) 0.0726(13) Uani 1 1 d . . . . .
H20A H 0.209734 0.323721 0.083071 0.109 Uiso 1 1 calc R U . . .
H20B H 0.179298 0.371585 0.006547 0.109 Uiso 1 1 calc R U . . .
H20C H 0.159931 0.412765 0.083008 0.109 Uiso 1 1 calc R U . . .
C24 C -0.0369(3) 0.4863(3) 0.1011(3) 0.0737(14) Uani 1 1 d . . . . .
H24 H -0.080914 0.475549 0.061624 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2116(4) 0.0377(3) 0.2619(3) 0.0751(14) Uani 1 1 d . . . . .
H10 H 0.198037 -0.019758 0.272577 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3824(3) 0.4274(3) 0.3649(3) 0.0653(11) Uani 1 1 d . . . . .
H35A H 0.419697 0.439145 0.326511 0.078 Uiso 1 1 calc R U . . .
H35B H 0.379713 0.481050 0.393403 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4494(3) 0.4729(3) 0.1632(3) 0.0752(13) Uani 1 1 d . . . . .
H15 H 0.481914 0.450369 0.209970 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2924(3) 0.0592(3) 0.2443(3) 0.0698(13) Uani 1 1 d . . . . .
H11 H 0.332913 0.015228 0.240633 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2751(4) 0.5184(4) 0.0285(3) 0.0957(18) Uani 1 1 d . . . . .
H19A H 0.238378 0.553526 0.055593 0.144 Uiso 1 1 calc R U . . .
H19B H 0.248856 0.511763 -0.022904 0.144 Uiso 1 1 calc R U . . .
H19C H 0.330578 0.546257 0.029503 0.144 Uiso 1 1 calc R U . . .
C17 C 0.4946(3) 0.4354(5) 0.1003(4) 0.109(2) Uani 1 1 d . . . . .
H17A H 0.487016 0.373214 0.098583 0.163 Uiso 1 1 calc R U . . .
H17B H 0.555359 0.448965 0.109513 0.163 Uiso 1 1 calc R U . . .
H17C H 0.470086 0.460385 0.052954 0.163 Uiso 1 1 calc R U . . .
C38 C 0.3815(5) 0.2381(4) 0.4245(4) 0.120(2) Uani 1 1 d . . . . .
H38A H 0.325759 0.244843 0.441491 0.179 Uiso 1 1 calc R U . . .
H38B H 0.415245 0.196441 0.456119 0.179 Uiso 1 1 calc R U . . .
H38C H 0.373993 0.217668 0.373236 0.179 Uiso 1 1 calc R U . . .
C32 C 0.2620(9) 0.7734(11) 0.3146(10) 0.082(3) Uani 0.372(10) 1 d D U P A 1
H32 H 0.245612 0.827399 0.338533 0.099 Uiso 0.372(10) 1 calc R U P A 1
C29 C 0.1590(12) 0.6715(9) 0.4127(9) 0.079(3) Uani 0.372(10) 1 d D U P A 1
H29 H 0.211200 0.641277 0.436356 0.094 Uiso 0.372(10) 1 calc R U P A 1
C36 C 0.4479(5) 0.3764(5) 0.5323(4) 0.122(2) Uani 1 1 d . . . . .
H36A H 0.461516 0.437364 0.538553 0.183 Uiso 1 1 calc R U . . .
H36B H 0.492838 0.342326 0.560486 0.183 Uiso 1 1 calc R U . . .
H36C H 0.393579 0.364652 0.550406 0.183 Uiso 1 1 calc R U . . .
C30 C 0.0790(12) 0.6121(11) 0.4115(12) 0.091(5) Uani 0.372(10) 1 d D U P A 1
H30A H 0.029297 0.640786 0.384820 0.137 Uiso 0.372(10) 1 calc R U P A 1
H30B H 0.068699 0.600191 0.462406 0.137 Uiso 0.372(10) 1 calc R U P A 1
H30C H 0.089165 0.558212 0.386589 0.137 Uiso 0.372(10) 1 calc R U P A 1
C16 C 0.4570(4) 0.5710(4) 0.1696(6) 0.146(3) Uani 1 1 d . . . . .
H16A H 0.416093 0.597738 0.131500 0.219 Uiso 1 1 calc R U . . .
H16B H 0.514702 0.588484 0.162732 0.219 Uiso 1 1 calc R U . . .
H16C H 0.444898 0.589069 0.218685 0.219 Uiso 1 1 calc R U . . .
C34 C 0.2747(14) 0.7965(14) 0.2327(11) 0.103(5) Uani 0.372(10) 1 d D U P A 1
H34A H 0.296235 0.746387 0.208781 0.155 Uiso 0.372(10) 1 calc R U P A 1
H34B H 0.315557 0.843574 0.233038 0.155 Uiso 0.372(10) 1 calc R U P A 1
H34C H 0.220134 0.814056 0.205347 0.155 Uiso 0.372(10) 1 calc R U P A 1
C37 C 0.5528(5) 0.3327(7) 0.4102(6) 0.182(4) Uani 1 1 d . . . . .
H37A H 0.552663 0.306810 0.361175 0.273 Uiso 1 1 calc R U . . .
H37B H 0.583436 0.295293 0.447806 0.273 Uiso 1 1 calc R U . . .
H37C H 0.581079 0.388535 0.411293 0.273 Uiso 1 1 calc R U . . .
C33 C 0.3491(11) 0.7439(13) 0.3576(13) 0.115(5) Uani 0.372(10) 1 d D U P A 1
H33A H 0.340329 0.723389 0.406815 0.172 Uiso 0.372(10) 1 calc R U P A 1
H33B H 0.388718 0.792286 0.362551 0.172 Uiso 0.372(10) 1 calc R U P A 1
H33C H 0.372673 0.697643 0.330195 0.172 Uiso 0.372(10) 1 calc R U P A 1
C31 C 0.1433(15) 0.7548(10) 0.4573(11) 0.099(4) Uani 0.372(10) 1 d D U P A 1
H31A H 0.197960 0.779760 0.477796 0.149 Uiso 0.372(10) 1 calc R U P A 1
H31B H 0.110646 0.740411 0.497722 0.149 Uiso 0.372(10) 1 calc R U P A 1
H31C H 0.111317 0.796230 0.424162 0.149 Uiso 0.372(10) 1 calc R U P A 1
P2A P 0.1762(6) 0.7003(7) 0.2989(4) 0.0629(12) Uani 0.628(10) 1 d D U P A 2
C28A C 0.2251(9) 0.5965(7) 0.2689(9) 0.054(2) Uani 0.628(10) 1 d D U P A 2
H28C H 0.236903 0.603317 0.217170 0.065 Uiso 0.628(10) 1 calc R U P A 2
H28D H 0.280288 0.587720 0.300167 0.065 Uiso 0.628(10) 1 calc R U P A 2
C32A C 0.2615(6) 0.7807(6) 0.2765(6) 0.083(2) Uani 0.628(10) 1 d D U P A 2
H32A H 0.251914 0.834898 0.303448 0.100 Uiso 0.628(10) 1 calc R U P A 2
C29A C 0.1954(7) 0.6880(6) 0.4030(5) 0.080(2) Uani 0.628(10) 1 d D U P A 2
H29A H 0.247756 0.652790 0.416261 0.095 Uiso 0.628(10) 1 calc R U P A 2
C30A C 0.1183(9) 0.6388(9) 0.4272(8) 0.109(4) Uani 0.628(10) 1 d D U P A 2
H30D H 0.126461 0.631895 0.481174 0.163 Uiso 0.628(10) 1 calc R U P A 2
H30E H 0.114063 0.582298 0.403669 0.163 Uiso 0.628(10) 1 calc R U P A 2
H30F H 0.066024 0.671078 0.412164 0.163 Uiso 0.628(10) 1 calc R U P A 2
C34A C 0.2436(8) 0.8009(8) 0.1919(6) 0.105(3) Uani 0.628(10) 1 d D U P A 2
H34D H 0.281990 0.846340 0.179654 0.158 Uiso 0.628(10) 1 calc R U P A 2
H34E H 0.184593 0.819693 0.179479 0.158 Uiso 0.628(10) 1 calc R U P A 2
H34F H 0.253155 0.749288 0.163556 0.158 Uiso 0.628(10) 1 calc R U P A 2
C33A C 0.3549(6) 0.7539(8) 0.3003(8) 0.113(3) Uani 0.628(10) 1 d D U P A 2
H33D H 0.366785 0.700774 0.274994 0.169 Uiso 0.628(10) 1 calc R U P A 2
H33E H 0.364221 0.744750 0.353996 0.169 Uiso 0.628(10) 1 calc R U P A 2
H33F H 0.392903 0.799164 0.287091 0.169 Uiso 0.628(10) 1 calc R U P A 2
C31A C 0.2064(10) 0.7742(6) 0.4466(6) 0.111(4) Uani 0.628(10) 1 d D U P A 2
H31D H 0.162716 0.814843 0.425664 0.166 Uiso 0.628(10) 1 calc R U P A 2
H31E H 0.262819 0.797983 0.442823 0.166 Uiso 0.628(10) 1 calc R U P A 2
H31F H 0.200597 0.763929 0.498799 0.166 Uiso 0.628(10) 1 calc R U P A 2
N1A N 0.1990(16) 0.3922(15) 0.4261(8) 0.058(3) Uani 0.391(17) 1 d D U P B 2
C1A C 0.2253(13) 0.4469(13) 0.4843(9) 0.065(2) Uani 0.391(17) 1 d D U P B 2
H1A H 0.269925 0.485896 0.478705 0.078 Uiso 0.391(17) 1 calc R U P B 2
C2A C 0.1900(12) 0.4482(12) 0.5514(8) 0.068(3) Uani 0.391(17) 1 d D U P B 2
H2A H 0.209699 0.486906 0.590009 0.082 Uiso 0.391(17) 1 calc R U P B 2
C3A C 0.1251(13) 0.3905(11) 0.5587(8) 0.073(3) Uani 0.391(17) 1 d D U P B 2
H3A H 0.102156 0.387627 0.604196 0.088 Uiso 0.391(17) 1 calc R U P B 2
C4A C 0.0927(12) 0.3362(11) 0.5004(8) 0.067(2) Uani 0.391(17) 1 d D U P B 2
H4A H 0.044530 0.301039 0.503750 0.080 Uiso 0.391(17) 1 calc R U P B 2
C5A C 0.1347(13) 0.3361(13) 0.4364(8) 0.057(2) Uani 0.391(17) 1 d D U P B 2
C6A C 0.106(2) 0.2752(13) 0.3724(7) 0.055(3) Uani 0.391(17) 1 d D U P B 2
H6AA H 0.142200 0.223231 0.375469 0.066 Uiso 0.391(17) 1 calc R U P B 2
H6AB H 0.046186 0.257871 0.372640 0.066 Uiso 0.391(17) 1 calc R U P 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
Sc1 P1 3.0030(13) . ?
Sc1 N3 2.131(3) . ?
Sc1 N4 2.110(3) . ?
Sc1 N2 2.373(3) . ?
Sc1 N1 2.329(7) . ?
Sc1 C35 2.265(4) . ?
Sc1 N1A 2.423(11) . ?
P1 C14 1.833(4) . ?
P1 C18 1.851(5) . ?
P1 C15 1.852(5) . ?
P2 C28 1.873(14) . ?
P2 C32 1.887(13) . ?
P2 C29 1.833(14) . ?
Si1 C35 1.841(4) . ?
Si1 C38 1.895(7) . ?
Si1 C36 1.868(7) . ?
Si1 C37 1.851(8) . ?
N3 C13 1.386(4) . ?
N3 C14 1.472(5) . ?
N4 C27 1.383(4) . ?
N4 C28 1.471(14) . ?
N4 C28A 1.471(9) . ?
N2 C6 1.500(8) . ?
N2 C7 1.494(5) . ?
N2 C21 1.504(5) . ?
N2 C6A 1.468(13) . ?
N1 C1 1.336(8) . ?
N1 C5 1.333(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(9) . ?
C5 C6 1.504(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C27 C22 1.419(5) . ?
C27 C26 1.407(5) . ?
C13 C8 1.409(5) . ?
C13 C12 1.409(5) . ?
C22 C21 1.483(5) . ?
C22 C23 1.380(5) . ?
C8 C7 1.489(5) . ?
C8 C9 1.384(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.390(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.369(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.358(7) . ?
C18 H18 0.9800 . ?
C18 C20 1.526(6) . ?
C18 C19 1.525(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.373(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C17 1.513(8) . ?
C15 C16 1.509(8) . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C34 1.540(9) . ?
C32 C33 1.534(9) . ?
C29 H29 0.9800 . ?
C29 C30 1.539(9) . ?
C29 C31 1.539(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
P2A C28A 1.870(8) . ?
P2A C32A 1.890(10) . ?
P2A C29A 1.853(9) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C32A H32A 0.9800 . ?
C32A C34A 1.531(8) . ?
C32A C33A 1.516(8) . ?
C29A H29A 0.9800 . ?
C29A C30A 1.525(8) . ?
C29A C31A 1.530(8) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
N1A C1A 1.354(12) . ?
N1A C5A 1.349(12) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.382(14) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.359(15) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.374(14) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(12) . ?
C5A C6A 1.496(12) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?

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
N3 Sc1 P1 58.35(8) . . ?
N3 Sc1 N2 82.06(10) . . ?
N3 Sc1 N1 132.3(4) . . ?
N3 Sc1 C35 99.67(15) . . ?
N3 Sc1 N1A 127.0(5) . . ?
N4 Sc1 P1 87.86(9) . . ?
N4 Sc1 N3 127.11(12) . . ?
N4 Sc1 N2 88.27(11) . . ?
N4 Sc1 N1 92.3(4) . . ?
N4 Sc1 C35 116.52(14) . . ?
N4 Sc1 N1A 93.8(7) . . ?
N2 Sc1 P1 125.20(8) . . ?
N2 Sc1 N1A 65.2(4) . . ?
N1 Sc1 P1 162.3(3) . . ?
N1 Sc1 N2 72.4(3) . . ?
C35 Sc1 P1 83.08(13) . . ?
C35 Sc1 N2 144.48(14) . . ?
C35 Sc1 N1 81.1(4) . . ?
C35 Sc1 N1A 87.0(6) . . ?
N1A Sc1 P1 169.6(4) . . ?
C14 P1 Sc1 72.19(13) . . ?
C14 P1 C18 101.4(2) . . ?
C14 P1 C15 102.7(2) . . ?
C18 P1 Sc1 126.99(14) . . ?
C18 P1 C15 105.6(2) . . ?
C15 P1 Sc1 127.30(18) . . ?
C28 P2 C32 96.4(9) . . ?
C29 P2 C28 102.4(12) . . ?
C29 P2 C32 105.7(8) . . ?
C35 Si1 C38 111.5(2) . . ?
C35 Si1 C36 115.0(3) . . ?
C35 Si1 C37 110.6(3) . . ?
C36 Si1 C38 103.5(3) . . ?
C37 Si1 C38 110.2(5) . . ?
C37 Si1 C36 105.7(4) . . ?
C13 N3 Sc1 127.7(2) . . ?
C13 N3 C14 115.8(3) . . ?
C14 N3 Sc1 111.6(2) . . ?
C27 N4 Sc1 119.7(2) . . ?
C27 N4 C28 121.2(13) . . ?
C27 N4 C28A 113.7(7) . . ?
C28 N4 Sc1 110.8(12) . . ?
C28A N4 Sc1 112.9(7) . . ?
C6 N2 Sc1 106.3(6) . . ?
C6 N2 C21 108.8(8) . . ?
C7 N2 Sc1 113.3(2) . . ?
C7 N2 C6 113.0(5) . . ?
C7 N2 C21 108.7(3) . . ?
C21 N2 Sc1 106.5(2) . . ?
C6A N2 Sc1 117.7(10) . . ?
C6A N2 C7 102.2(7) . . ?
C6A N2 C21 108.2(12) . . ?
C1 N1 Sc1 122.8(6) . . ?
C5 N1 Sc1 117.5(6) . . ?
C5 N1 C1 119.6(6) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(8) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(8) . . ?
C5 C4 H4 121.5 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 122.0(7) . . ?
N2 C6 C5 113.3(7) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N4 C27 C22 117.9(3) . . ?
N4 C27 C26 125.2(4) . . ?
C26 C27 C22 117.0(3) . . ?
N3 C13 C8 118.1(3) . . ?
N3 C13 C12 124.8(3) . . ?
C12 C13 C8 117.1(3) . . ?
C27 C22 C21 120.2(3) . . ?
C23 C22 C27 119.2(4) . . ?
C23 C22 C21 120.4(4) . . ?
C13 C8 C7 119.4(3) . . ?
C9 C8 C13 119.9(4) . . ?
C9 C8 C7 120.5(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
P1 C14 H14A 110.9 . . ?
P1 C14 H14B 110.9 . . ?
N3 C14 P1 104.1(2) . . ?
N3 C14 H14A 110.9 . . ?
N3 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 N2 113.0(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C21 H21A 108.4 . . ?
N2 C21 H21B 108.4 . . ?
C22 C21 N2 115.5(3) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
P2 C28 H28A 108.6 . . ?
P2 C28 H28B 108.6 . . ?
N4 C28 P2 114.5(15) . . ?
N4 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.7(4) . . ?
C24 C23 H23 118.7 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
P1 C18 H18 107.8 . . ?
C20 C18 P1 110.7(3) . . ?
C20 C18 H18 107.8 . . ?
C19 C18 P1 112.0(4) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 110.6(4) . . ?
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 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24 120.8 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 H10 120.8 . . ?
Sc1 C35 H35A 106.5 . . ?
Sc1 C35 H35B 106.5 . . ?
Si1 C35 Sc1 123.2(2) . . ?
Si1 C35 H35A 106.5 . . ?
Si1 C35 H35B 106.5 . . ?
H35A C35 H35B 106.5 . . ?
P1 C15 H15 105.1 . . ?
C17 C15 P1 115.9(4) . . ?
C17 C15 H15 105.1 . . ?
C16 C15 P1 111.4(4) . . ?
C16 C15 H15 105.1 . . ?
C16 C15 C17 113.2(5) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
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 . . ?
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 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 C32 H32 107.0 . . ?
C34 C32 P2 109.3(12) . . ?
C34 C32 H32 107.0 . . ?
C33 C32 P2 116.9(12) . . ?
C33 C32 H32 107.0 . . ?
C33 C32 C34 109.2(11) . . ?
P2 C29 H29 110.4 . . ?
C30 C29 P2 105.4(12) . . ?
C30 C29 H29 110.4 . . ?
C31 C29 P2 111.8(12) . . ?
C31 C29 H29 110.4 . . ?
C31 C29 C30 108.3(11) . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28A P2A C32A 99.8(5) . . ?
C29A P2A C28A 100.5(6) . . ?
C29A P2A C32A 104.6(5) . . ?
N4 C28A P2A 115.7(8) . . ?
N4 C28A H28C 108.3 . . ?
N4 C28A H28D 108.3 . . ?
P2A C28A H28C 108.3 . . ?
P2A C28A H28D 108.3 . . ?
H28C C28A H28D 107.4 . . ?
P2A C32A H32A 107.0 . . ?
C34A C32A P2A 107.3(7) . . ?
C34A C32A H32A 107.0 . . ?
C33A C32A P2A 116.0(7) . . ?
C33A C32A H32A 107.0 . . ?
C33A C32A C34A 112.0(8) . . ?
P2A C29A H29A 108.5 . . ?
C30A C29A P2A 107.8(8) . . ?
C30A C29A H29A 108.5 . . ?
C30A C29A C31A 108.8(8) . . ?
C31A C29A P2A 114.6(7) . . ?
C31A C29A H29A 108.5 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C1A N1A Sc1 123.2(10) . . ?
C5A N1A Sc1 119.9(8) . . ?
C5A N1A C1A 116.4(9) . . ?
N1A C1A H1A 118.0 . . ?
N1A C1A C2A 124.0(11) . . ?
C2A C1A H1A 118.0 . . ?
C1A C2A H2A 121.4 . . ?
C3A C2A C1A 117.2(11) . . ?
C3A C2A H2A 121.4 . . ?
C2A C3A H3A 119.2 . . ?
C2A C3A C4A 121.6(10) . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A H4A 121.4 . . ?
C3A C4A C5A 117.2(11) . . ?
C5A C4A H4A 121.4 . . ?
N1A C5A C4A 123.2(10) . . ?
N1A C5A C6A 116.4(9) . . ?
C4A C5A C6A 120.3(10) . . ?
N2 C6A C5A 104.4(10) . . ?
N2 C6A H6AA 110.9 . . ?
N2 C6A H6AB 110.9 . . ?
C5A C6A H6AA 110.9 . . ?
C5A C6A H6AB 110.9 . . ?
H6AA C6A H6AB 108.9 . . ?

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
Sc1 P1 C14 N3 26.7(2) . . . . ?
Sc1 P1 C18 C20 -15.9(4) . . . . ?
Sc1 P1 C18 C19 108.1(3) . . . . ?
Sc1 P1 C15 C17 145.2(4) . . . . ?
Sc1 P1 C15 C16 -83.5(5) . . . . ?
Sc1 N3 C13 C8 48.5(4) . . . . ?
Sc1 N3 C13 C12 -131.6(3) . . . . ?
Sc1 N3 C14 P1 -40.3(3) . . . . ?
Sc1 N4 C27 C22 50.6(4) . . . . ?
Sc1 N4 C27 C26 -129.6(3) . . . . ?
Sc1 N4 C28 P2 -146.7(13) . . . . ?
Sc1 N4 C28A P2A -145.7(7) . . . . ?
Sc1 N2 C6 C5 42.2(12) . . . . ?
Sc1 N2 C7 C8 61.3(3) . . . . ?
Sc1 N2 C21 C22 56.9(4) . . . . ?
Sc1 N2 C6A C5A 46.1(18) . . . . ?
Sc1 N1 C1 C2 175.1(10) . . . . ?
Sc1 N1 C5 C4 -176.0(10) . . . . ?
Sc1 N1 C5 C6 4.3(15) . . . . ?
Sc1 N1A C1A C2A 171.0(17) . . . . ?
Sc1 N1A C5A C4A -167.9(17) . . . . ?
Sc1 N1A C5A C6A 9(2) . . . . ?
N3 C13 C8 C7 9.5(5) . . . . ?
N3 C13 C8 C9 -174.4(4) . . . . ?
N3 C13 C12 C11 175.6(4) . . . . ?
N4 C27 C22 C21 10.3(5) . . . . ?
N4 C27 C22 C23 -174.1(3) . . . . ?
N4 C27 C26 C25 174.7(4) . . . . ?
N1 C1 C2 C3 1.9(16) . . . . ?
N1 C5 C6 N2 -32.8(17) . . . . ?
C1 N1 C5 C4 -0.1(18) . . . . ?
C1 N1 C5 C6 -179.8(12) . . . . ?
C1 C2 C3 C4 -2.5(15) . . . . ?
C2 C3 C4 C5 1.8(14) . . . . ?
C3 C4 C5 N1 -0.5(16) . . . . ?
C3 C4 C5 C6 179.2(11) . . . . ?
C4 C5 C6 N2 147.5(13) . . . . ?
C5 N1 C1 C2 -0.6(18) . . . . ?
C6 N2 C7 C8 -59.7(9) . . . . ?
C6 N2 C21 C22 171.1(6) . . . . ?
C27 N4 C28 P2 65(2) . . . . ?
C27 N4 C28A P2A 73.7(10) . . . . ?
C27 C22 C21 N2 -73.9(4) . . . . ?
C27 C22 C23 C24 -2.3(6) . . . . ?
C27 C26 C25 C24 0.9(7) . . . . ?
C13 N3 C14 P1 162.7(3) . . . . ?
C13 C8 C7 N2 -67.7(4) . . . . ?
C13 C8 C9 C10 -2.6(6) . . . . ?
C13 C12 C11 C10 0.2(7) . . . . ?
C22 C27 C26 C25 -5.5(5) . . . . ?
C22 C23 C24 C25 -2.5(7) . . . . ?
C8 C13 C12 C11 -4.6(6) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C26 C27 C22 C21 -169.5(3) . . . . ?
C26 C27 C22 C23 6.1(5) . . . . ?
C26 C25 C24 C23 3.2(7) . . . . ?
C14 P1 C18 C20 60.2(3) . . . . ?
C14 P1 C18 C19 -175.8(3) . . . . ?
C14 P1 C15 C17 68.0(4) . . . . ?
C14 P1 C15 C16 -160.7(5) . . . . ?
C14 N3 C13 C8 -158.9(3) . . . . ?
C14 N3 C13 C12 21.0(5) . . . . ?
C7 N2 C6 C5 167.1(8) . . . . ?
C7 N2 C21 C22 -65.5(4) . . . . ?
C7 N2 C6A C5A 170.9(12) . . . . ?
C7 C8 C9 C10 173.3(4) . . . . ?
C21 N2 C6 C5 -72.2(11) . . . . ?
C21 N2 C7 C8 179.4(3) . . . . ?
C21 N2 C6A C5A -74.6(15) . . . . ?
C21 C22 C23 C24 173.3(4) . . . . ?
C28 P2 C32 C34 74.7(16) . . . . ?
C28 P2 C32 C33 -49.9(16) . . . . ?
C28 P2 C29 C30 -82.7(13) . . . . ?
C28 P2 C29 C31 159.8(12) . . . . ?
C28 N4 C27 C22 -163.9(12) . . . . ?
C28 N4 C27 C26 15.9(13) . . . . ?
C9 C8 C7 N2 116.3(4) . . . . ?
C9 C10 C11 C12 3.1(7) . . . . ?
C23 C22 C21 N2 110.5(4) . . . . ?
C12 C13 C8 C7 -170.3(3) . . . . ?
C12 C13 C8 C9 5.7(5) . . . . ?
C18 P1 C14 N3 -98.8(3) . . . . ?
C18 P1 C15 C17 -37.8(5) . . . . ?
C18 P1 C15 C16 93.5(5) . . . . ?
C15 P1 C14 N3 152.1(3) . . . . ?
C15 P1 C18 C20 167.1(3) . . . . ?
C15 P1 C18 C19 -69.0(4) . . . . ?
C38 Si1 C35 Sc1 10.3(4) . . . . ?
C32 P2 C28 N4 -178.4(19) . . . . ?
C32 P2 C29 C30 176.9(12) . . . . ?
C32 P2 C29 C31 59.4(15) . . . . ?
C29 P2 C28 N4 74(2) . . . . ?
C29 P2 C32 C34 179.5(14) . . . . ?
C29 P2 C32 C33 55.0(16) . . . . ?
C36 Si1 C35 Sc1 -107.1(4) . . . . ?
C37 Si1 C35 Sc1 133.3(5) . . . . ?
C28A N4 C27 C22 -171.6(6) . . . . ?
C28A N4 C27 C26 8.2(8) . . . . ?
C28A P2A C32A C34A 81.9(8) . . . . ?
C28A P2A C32A C33A -44.2(9) . . . . ?
C28A P2A C29A C30A -88.1(8) . . . . ?
C28A P2A C29A C31A 150.7(8) . . . . ?
C32A P2A C28A N4 -175.8(10) . . . . ?
C32A P2A C29A C30A 168.8(8) . . . . ?
C32A P2A C29A C31A 47.5(10) . . . . ?
C29A P2A C28A N4 77.2(11) . . . . ?
C29A P2A C32A C34A -174.4(8) . . . . ?
C29A P2A C32A C33A 59.5(9) . . . . ?
N1A C1A C2A C3A 0(3) . . . . ?
N1A C5A C6A N2 -34(3) . . . . ?
C1A N1A C5A C4A 4(3) . . . . ?
C1A N1A C5A C6A -179.5(19) . . . . ?
C1A C2A C3A C4A -3(2) . . . . ?
C2A C3A C4A C5A 7(2) . . . . ?
C3A C4A C5A N1A -7(3) . . . . ?
C3A C4A C5A C6A 176.6(17) . . . . ?
C4A C5A C6A N2 143(2) . . . . ?
C5A N1A C1A C2A -1(3) . . . . ?
C6A N2 C7 C8 -66.3(13) . . . . ?
C6A N2 C21 C22 -175.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2320680'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H98 N10 Ni2 P4 Sc2, C5 H12'
_chemical_formula_sum            'C73 H110 N10 Ni2 P4 Sc2'
_chemical_formula_weight         1458.92
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.490(6)
_cell_length_b                   12.540(6)
_cell_length_c                   13.517(6)
_cell_angle_alpha                65.861(6)
_cell_angle_beta                 73.439(6)
_cell_angle_gamma                76.945(6)
_cell_volume                     1837.2(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.049
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.6257.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16504
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.736
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5868
_reflns_number_total             8325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.036
_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)+(0.0515P)²+0.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1138
_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. Restrained distances
 C36-C35 = C37-C36 = C38-C37 = C39-C38
 1.54 with sigma of 0.01
 C35-C37 = C36-C38 = C37-C39
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C36 \\sim C35 \\sim C37 \\sim C38 \\sim C39: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C36, C35, C37, C38, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) H39C(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C29(H29), C32(H32)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B),
 C37(H37A,H37B), C36(H36A,H36B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C26(H26)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.58273(3) 0.43340(3) 0.16697(3) 0.03133(10) Uani 1 1 d . . . . .
Sc1 Sc 0.71552(4) 0.39576(4) 0.29585(4) 0.02995(13) Uani 1 1 d . . . . .
P3 P 0.51396(6) 0.27519(6) 0.30406(6) 0.03626(17) Uani 1 1 d . . . . .
P4 P 0.55351(5) 0.59737(6) 0.20270(6) 0.03228(16) Uani 1 1 d . . . . .
N1 N 0.81872(18) 0.3834(2) 0.15165(18) 0.0389(5) Uani 1 1 d . . . . .
N2 N 0.90107(18) 0.3316(2) 0.32082(18) 0.0393(5) Uani 1 1 d . . . . .
N3 N 0.66619(19) 0.24286(19) 0.42879(17) 0.0373(5) Uani 1 1 d . . . . .
N4 N 0.73426(18) 0.54781(19) 0.31014(18) 0.0361(5) Uani 1 1 d . . . . .
N5 N 0.51452(18) 0.48385(18) 0.03970(17) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.7414(2) 0.3963(2) 0.0930(2) 0.0339(6) Uani 1 1 d . . . . .
C2 C 0.7917(3) 0.3816(3) -0.0095(2) 0.0472(7) Uani 1 1 d . . . . .
H2 H 0.746377 0.389884 -0.056871 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9059(3) 0.3552(3) -0.0400(3) 0.0596(9) Uani 1 1 d . . . . .
H3 H 0.936418 0.344983 -0.107278 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9777(3) 0.3433(3) 0.0273(3) 0.0590(9) Uani 1 1 d . . . . .
H4 H 1.055135 0.325066 0.006373 0.071 Uiso 1 1 calc R U . . .
C5 C 0.9298(2) 0.3595(3) 0.1247(2) 0.0420(7) Uani 1 1 d . . . . .
C6 C 0.9831(2) 0.3606(3) 0.2112(2) 0.0485(8) Uani 1 1 d . . . . .
H6A H 1.049978 0.303355 0.217543 0.058 Uiso 1 1 calc R U . . .
H6B H 1.005266 0.437815 0.189143 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9079(2) 0.2002(3) 0.3769(2) 0.0479(7) Uani 1 1 d . . . . .
H7A H 0.986040 0.168614 0.378611 0.057 Uiso 1 1 calc R U . . .
H7B H 0.884646 0.169884 0.331787 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8384(3) 0.1542(2) 0.4936(2) 0.0462(7) Uani 1 1 d . . . . .
C9 C 0.8932(3) 0.0862(3) 0.5799(3) 0.0624(10) Uani 1 1 d . . . . .
H9 H 0.971411 0.077302 0.565413 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8339(4) 0.0312(3) 0.6872(3) 0.0742(12) Uani 1 1 d . . . . .
H10 H 0.871762 -0.014161 0.744026 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7188(4) 0.0450(3) 0.7078(3) 0.0684(11) Uani 1 1 d . . . . .
H11 H 0.678542 0.007893 0.779331 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6607(3) 0.1130(2) 0.6244(2) 0.0503(8) Uani 1 1 d . . . . .
H12 H 0.582454 0.120918 0.640660 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7197(3) 0.1703(2) 0.5152(2) 0.0420(7) Uani 1 1 d . . . . .
C14 C 0.5492(2) 0.2271(3) 0.4427(2) 0.0433(7) Uani 1 1 d . . . . .
H14A H 0.499010 0.273069 0.484183 0.052 Uiso 1 1 calc R U . . .
H14B H 0.538916 0.144878 0.484384 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5607(3) 0.1331(2) 0.2814(2) 0.0460(7) Uani 1 1 d . . . . .
H15 H 0.516853 0.073565 0.342340 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6847(3) 0.0903(3) 0.2820(3) 0.0591(9) Uani 1 1 d . . . . .
H16A H 0.729549 0.147730 0.223515 0.089 Uiso 1 1 calc R U . . .
H16B H 0.704455 0.016948 0.270591 0.089 Uiso 1 1 calc R U . . .
H16C H 0.698310 0.079128 0.352165 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5371(3) 0.1432(3) 0.1732(3) 0.0686(10) Uani 1 1 d . . . . .
H17A H 0.458354 0.167907 0.174031 0.103 Uiso 1 1 calc R U . . .
H17B H 0.557724 0.067995 0.165470 0.103 Uiso 1 1 calc R U . . .
H17C H 0.580268 0.200002 0.111840 0.103 Uiso 1 1 calc R U . . .
C18 C 0.3574(2) 0.2799(3) 0.3517(3) 0.0533(8) Uani 1 1 d . . . . .
H18 H 0.333991 0.340116 0.384989 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3125(3) 0.1687(3) 0.4432(3) 0.0768(12) Uani 1 1 d . . . . .
H19A H 0.326806 0.107360 0.414174 0.115 Uiso 1 1 calc R U . . .
H19B H 0.232885 0.185082 0.469175 0.115 Uiso 1 1 calc R U . . .
H19C H 0.349553 0.143735 0.503660 0.115 Uiso 1 1 calc R U . . .
C20 C 0.2967(3) 0.3240(4) 0.2574(4) 0.0814(12) Uani 1 1 d . . . . .
H20A H 0.331177 0.388643 0.197320 0.122 Uiso 1 1 calc R U . . .
H20B H 0.219098 0.349908 0.282866 0.122 Uiso 1 1 calc R U . . .
H20C H 0.301222 0.261532 0.232130 0.122 Uiso 1 1 calc R U . . .
C21 C 0.9249(2) 0.3818(3) 0.3939(2) 0.0437(7) Uani 1 1 d . . . . .
H21A H 0.999955 0.348213 0.406834 0.052 Uiso 1 1 calc R U . . .
H21B H 0.872559 0.355525 0.465078 0.052 Uiso 1 1 calc R U . . .
C22 C 0.9182(2) 0.5134(3) 0.3535(2) 0.0400(7) Uani 1 1 d . . . . .
C23 C 1.0071(2) 0.5590(3) 0.3591(3) 0.0522(8) Uani 1 1 d . . . . .
H23 H 1.071950 0.508392 0.375900 0.063 Uiso 1 1 calc R U . . .
C24 C 1.0028(3) 0.6762(3) 0.3406(3) 0.0602(9) Uani 1 1 d . . . . .
H24 H 1.063907 0.704626 0.343799 0.072 Uiso 1 1 calc R U . . .
C25 C 0.9069(3) 0.7497(3) 0.3174(3) 0.0619(9) Uani 1 1 d . . . . .
H25 H 0.901990 0.828588 0.306734 0.074 Uiso 1 1 calc R U . . .
C26 C 0.8161(3) 0.7084(3) 0.3096(3) 0.0528(8) Uani 1 1 d . . . . .
H26 H 0.751444 0.760270 0.294310 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8203(2) 0.5905(2) 0.3241(2) 0.0393(6) Uani 1 1 d . . . . .
C28 C 0.6382(3) 0.6347(3) 0.2773(3) 0.0563(9) Uani 1 1 d . . . . .
H28A H 0.665566 0.709678 0.229577 0.068 Uiso 1 1 calc R U . . .
H28B H 0.588327 0.644692 0.343453 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5802(3) 0.7223(2) 0.0667(2) 0.0459(7) Uani 1 1 d . . . . .
H29 H 0.539367 0.712645 0.019404 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7050(3) 0.7119(3) 0.0105(3) 0.0767(12) Uani 1 1 d . . . . .
H30A H 0.716994 0.773128 -0.061754 0.115 Uiso 1 1 calc R U . . .
H30B H 0.727483 0.636512 0.003347 0.115 Uiso 1 1 calc R U . . .
H30C H 0.748748 0.719530 0.054715 0.115 Uiso 1 1 calc R U . . .
C31 C 0.5397(3) 0.8461(3) 0.0678(3) 0.0613(9) Uani 1 1 d . . . . .
H31A H 0.572926 0.857629 0.117962 0.092 Uiso 1 1 calc R U . . .
H31B H 0.459168 0.855736 0.091571 0.092 Uiso 1 1 calc R U . . .
H31C H 0.561444 0.902994 -0.005632 0.092 Uiso 1 1 calc R U . . .
C32 C 0.4125(2) 0.6466(3) 0.2727(2) 0.0454(7) Uani 1 1 d . . . . .
H32 H 0.413780 0.725417 0.270479 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3243(3) 0.6557(4) 0.2117(4) 0.0793(12) Uani 1 1 d . . . . .
H33A H 0.318563 0.578788 0.216122 0.119 Uiso 1 1 calc R U . . .
H33B H 0.345540 0.705929 0.135243 0.119 Uiso 1 1 calc R U . . .
H33C H 0.252932 0.688284 0.245030 0.119 Uiso 1 1 calc R U . . .
C34 C 0.3839(4) 0.5651(4) 0.3945(3) 0.0849(13) Uani 1 1 d . . . . .
H34A H 0.308585 0.589297 0.427866 0.127 Uiso 1 1 calc R U . . .
H34B H 0.435725 0.569036 0.433048 0.127 Uiso 1 1 calc R U . . .
H34C H 0.389414 0.485651 0.399023 0.127 Uiso 1 1 calc R U . . .
C35 C 0.8074(12) 0.0472(14) -0.024(2) 0.148(6) Uani 0.5 1 d D U P A -1
H35A H 0.820614 0.116154 -0.089921 0.222 Uiso 0.5 1 calc R U P A -1
H35B H 0.778848 0.070022 0.039556 0.222 Uiso 0.5 1 calc R U P A -1
H35C H 0.753417 0.007052 -0.028859 0.222 Uiso 0.5 1 calc R U P A -1
C37 C 0.9857(10) 0.0217(16) 0.029(2) 0.192(5) Uani 0.5 1 d D U P A -1
H37A H 0.988096 0.104866 -0.015639 0.230 Uiso 0.5 1 calc R U P A -1
H37B H 0.955907 0.011706 0.106338 0.230 Uiso 0.5 1 calc R U P A -1
C36 C 0.9163(11) -0.0337(13) -0.0114(19) 0.192(5) Uani 0.5 1 d D U P A -1
H36A H 0.956639 -0.040120 -0.081962 0.230 Uiso 0.5 1 calc R U P A -1
H36B H 0.901738 -0.111654 0.042253 0.230 Uiso 0.5 1 calc R U P A -1
C38 C 1.1020(10) -0.0496(12) 0.0122(19) 0.190(5) Uani 0.5 1 d D U P A -1
H38A H 1.103969 -0.124355 0.074223 0.227 Uiso 0.5 1 calc R U P A -1
H38B H 1.115867 -0.065496 -0.055062 0.227 Uiso 0.5 1 calc R U P A -1
C39 C 1.1914(12) 0.0172(13) 0.004(2) 0.163(7) Uani 0.5 1 d D U P A -1
H39A H 1.216753 0.066125 -0.072152 0.244 Uiso 0.5 1 calc R U P A -1
H39B H 1.253627 -0.037312 0.031075 0.244 Uiso 0.5 1 calc R U P A -1
H39C H 1.161404 0.065472 0.047747 0.244 Uiso 0.5 1 calc R U 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 Sc1 2.5747(11) . ?
Ni1 P3 2.2278(10) . ?
Ni1 P4 2.2285(12) . ?
Ni1 N5 1.946(2) . ?
Ni1 C1 1.995(3) . ?
Sc1 P3 3.1716(14) . ?
Sc1 P4 2.9340(12) . ?
Sc1 N1 2.052(2) . ?
Sc1 N2 2.348(2) . ?
Sc1 N3 2.090(2) . ?
Sc1 N4 2.063(2) . ?
Sc1 C1 2.666(3) . ?
Sc1 C28 2.862(3) . ?
P3 C14 1.870(3) . ?
P3 C15 1.866(3) . ?
P3 C18 1.872(3) . ?
P4 C28 1.890(3) . ?
P4 C29 1.864(3) . ?
P4 C32 1.848(3) . ?
N1 C1 1.359(3) . ?
N1 C5 1.327(3) . ?
N2 C6 1.496(4) . ?
N2 C7 1.499(4) . ?
N2 C21 1.491(3) . ?
N3 C13 1.392(3) . ?
N3 C14 1.467(3) . ?
N4 C27 1.391(3) . ?
N4 C28 1.464(3) . ?
N5 N5 1.117(4) 2_665 ?
C1 C2 1.417(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(4) . ?
C5 C6 1.507(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.411(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.411(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.522(4) . ?
C15 C17 1.523(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.528(4) . ?
C18 C20 1.514(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.502(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.420(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.401(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.529(4) . ?
C29 C31 1.525(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.512(4) . ?
C32 C34 1.529(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.508(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.543(9) . ?
C37 C38 1.533(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.495(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
P3 Ni1 Sc1 82.32(4) . . ?
P3 Ni1 P4 116.96(4) . . ?
P4 Ni1 Sc1 74.91(3) . . ?
N5 Ni1 Sc1 164.74(7) . . ?
N5 Ni1 P3 111.74(7) . . ?
N5 Ni1 P4 102.34(7) . . ?
N5 Ni1 C1 98.14(10) . . ?
C1 Ni1 Sc1 70.06(8) . . ?
C1 Ni1 P3 112.22(8) . . ?
C1 Ni1 P4 113.32(8) . . ?
Ni1 Sc1 P3 44.12(2) . . ?
Ni1 Sc1 P4 47.17(3) . . ?
Ni1 Sc1 C1 44.71(6) . . ?
Ni1 Sc1 C28 85.00(6) . . ?
P4 Sc1 P3 76.84(4) . . ?
N1 Sc1 Ni1 74.68(7) . . ?
N1 Sc1 P3 98.31(7) . . ?
N1 Sc1 P4 99.69(7) . . ?
N1 Sc1 N2 70.66(9) . . ?
N1 Sc1 N3 119.60(10) . . ?
N1 Sc1 N4 109.54(9) . . ?
N1 Sc1 C1 30.06(8) . . ?
N1 Sc1 C28 112.48(10) . . ?
N2 Sc1 Ni1 144.71(6) . . ?
N2 Sc1 P3 135.67(7) . . ?
N2 Sc1 P4 146.14(6) . . ?
N2 Sc1 C1 100.24(8) . . ?
N2 Sc1 C28 114.19(8) . . ?
N3 Sc1 Ni1 102.79(7) . . ?
N3 Sc1 P3 58.71(7) . . ?
N3 Sc1 P4 122.65(7) . . ?
N3 Sc1 N2 88.81(9) . . ?
N3 Sc1 C1 116.42(9) . . ?
N3 Sc1 C28 127.61(10) . . ?
N4 Sc1 Ni1 112.62(6) . . ?
N4 Sc1 P3 136.92(6) . . ?
N4 Sc1 P4 66.77(7) . . ?
N4 Sc1 N2 85.52(8) . . ?
N4 Sc1 N3 125.17(9) . . ?
N4 Sc1 C1 118.27(8) . . ?
N4 Sc1 C28 29.23(8) . . ?
C1 Sc1 P3 73.30(6) . . ?
C1 Sc1 P4 78.02(6) . . ?
C1 Sc1 C28 105.34(9) . . ?
C28 Sc1 P3 109.70(7) . . ?
C28 Sc1 P4 38.04(6) . . ?
Ni1 P3 Sc1 53.56(3) . . ?
C14 P3 Ni1 118.79(9) . . ?
C14 P3 Sc1 67.03(9) . . ?
C14 P3 C18 98.13(14) . . ?
C15 P3 Ni1 116.13(10) . . ?
C15 P3 Sc1 113.41(10) . . ?
C15 P3 C14 98.52(13) . . ?
C15 P3 C18 104.05(14) . . ?
C18 P3 Ni1 117.92(11) . . ?
C18 P3 Sc1 141.09(11) . . ?
Ni1 P4 Sc1 57.92(3) . . ?
C28 P4 Ni1 126.37(10) . . ?
C28 P4 Sc1 68.91(10) . . ?
C29 P4 Ni1 107.35(10) . . ?
C29 P4 Sc1 127.23(10) . . ?
C29 P4 C28 98.54(15) . . ?
C32 P4 Ni1 120.28(10) . . ?
C32 P4 Sc1 128.74(10) . . ?
C32 P4 C28 97.29(15) . . ?
C32 P4 C29 103.07(13) . . ?
C1 N1 Sc1 100.83(16) . . ?
C5 N1 Sc1 130.45(19) . . ?
C5 N1 C1 128.5(2) . . ?
C6 N2 Sc1 110.70(16) . . ?
C6 N2 C7 108.5(2) . . ?
C7 N2 Sc1 105.38(17) . . ?
C21 N2 Sc1 110.67(16) . . ?
C21 N2 C6 111.9(2) . . ?
C21 N2 C7 109.4(2) . . ?
C13 N3 Sc1 128.75(19) . . ?
C13 N3 C14 116.8(2) . . ?
C14 N3 Sc1 113.09(17) . . ?
C27 N4 Sc1 135.90(18) . . ?
C27 N4 C28 115.8(2) . . ?
C28 N4 Sc1 107.27(16) . . ?
N5 N5 Ni1 173.1(3) 2_665 . ?
Ni1 C1 Sc1 65.23(7) . . ?
N1 C1 Ni1 114.15(18) . . ?
N1 C1 Sc1 49.11(12) . . ?
N1 C1 C2 112.4(2) . . ?
C2 C1 Ni1 133.4(2) . . ?
C2 C1 Sc1 161.1(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 119.0(3) . . ?
N1 C5 C6 110.5(2) . . ?
C4 C5 C6 130.4(3) . . ?
N2 C6 C5 109.8(2) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
N2 C7 C8 116.1(2) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 119.7(3) . . ?
C13 C8 C7 121.3(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
N3 C13 C8 118.9(3) . . ?
N3 C13 C12 123.1(3) . . ?
C12 C13 C8 118.0(3) . . ?
P3 C14 H14A 109.6 . . ?
P3 C14 H14B 109.6 . . ?
N3 C14 P3 110.22(18) . . ?
N3 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
P3 C15 H15 107.8 . . ?
C16 C15 P3 112.6(2) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 109.7(3) . . ?
C17 C15 P3 111.0(2) . . ?
C17 C15 H15 107.8 . . ?
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 . . ?
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 . . ?
P3 C18 H18 105.0 . . ?
C19 C18 P3 116.8(2) . . ?
C19 C18 H18 105.0 . . ?
C20 C18 P3 113.4(2) . . ?
C20 C18 H18 105.0 . . ?
C20 C18 C19 110.5(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 . . ?
N2 C21 H21A 108.0 . . ?
N2 C21 H21B 108.0 . . ?
N2 C21 C22 117.4(2) . . ?
H21A C21 H21B 107.2 . . ?
C22 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C23 C22 C21 117.4(3) . . ?
C23 C22 C27 119.3(3) . . ?
C27 C22 C21 122.8(2) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
N4 C27 C22 119.9(2) . . ?
N4 C27 C26 122.9(3) . . ?
C26 C27 C22 117.2(3) . . ?
Sc1 C28 H28A 134.3 . . ?
Sc1 C28 H28B 115.3 . . ?
P4 C28 Sc1 73.05(10) . . ?
P4 C28 H28A 108.4 . . ?
P4 C28 H28B 108.4 . . ?
N4 C28 Sc1 43.50(12) . . ?
N4 C28 P4 115.4(2) . . ?
N4 C28 H28A 108.4 . . ?
N4 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
P4 C29 H29 106.4 . . ?
C30 C29 P4 110.0(2) . . ?
C30 C29 H29 106.4 . . ?
C31 C29 P4 116.9(2) . . ?
C31 C29 H29 106.4 . . ?
C31 C29 C30 110.2(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P4 C32 H32 107.9 . . ?
C33 C32 P4 110.6(2) . . ?
C33 C32 H32 107.9 . . ?
C33 C32 C34 111.5(3) . . ?
C34 C32 P4 110.9(2) . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H37A C37 H37B 109.3 . . ?
C36 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
C38 C37 H37A 111.5 . . ?
C38 C37 H37B 111.5 . . ?
C38 C37 C36 101.6(9) . . ?
C35 C36 C37 106.3(11) . . ?
C35 C36 H36A 110.5 . . ?
C35 C36 H36B 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.3(11) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 P3 C14 N3 -38.2(2) . . . . ?
Ni1 P3 C15 C16 68.9(2) . . . . ?
Ni1 P3 C15 C17 -54.5(3) . . . . ?
Ni1 P3 C18 C19 178.0(2) . . . . ?
Ni1 P3 C18 C20 47.8(3) . . . . ?
Ni1 P4 C28 Sc1 -7.70(13) . . . . ?
Ni1 P4 C28 N4 2.5(3) . . . . ?
Ni1 P4 C29 C30 -67.1(2) . . . . ?
Ni1 P4 C29 C31 166.2(2) . . . . ?
Ni1 P4 C32 C33 -53.6(3) . . . . ?
Ni1 P4 C32 C34 70.7(3) . . . . ?
Ni1 C1 C2 C3 -179.7(2) . . . . ?
Sc1 P3 C14 N3 -23.91(15) . . . . ?
Sc1 P3 C15 C16 9.5(2) . . . . ?
Sc1 P3 C15 C17 -113.9(2) . . . . ?
Sc1 P3 C18 C19 -116.4(2) . . . . ?
Sc1 P3 C18 C20 113.3(3) . . . . ?
Sc1 P4 C28 N4 10.2(2) . . . . ?
Sc1 P4 C29 C30 -4.6(3) . . . . ?
Sc1 P4 C29 C31 -131.3(2) . . . . ?
Sc1 P4 C32 C33 -124.9(2) . . . . ?
Sc1 P4 C32 C34 -0.7(3) . . . . ?
Sc1 N1 C1 Ni1 5.4(2) . . . . ?
Sc1 N1 C1 C2 -175.2(2) . . . . ?
Sc1 N1 C5 C4 172.7(2) . . . . ?
Sc1 N1 C5 C6 -9.9(4) . . . . ?
Sc1 N2 C6 C5 -30.4(3) . . . . ?
Sc1 N2 C7 C8 -66.7(3) . . . . ?
Sc1 N2 C21 C22 -62.3(3) . . . . ?
Sc1 N3 C13 C8 -34.3(3) . . . . ?
Sc1 N3 C13 C12 144.7(2) . . . . ?
Sc1 N3 C14 P3 38.0(2) . . . . ?
Sc1 N4 C27 C22 -12.4(4) . . . . ?
Sc1 N4 C27 C26 167.0(2) . . . . ?
Sc1 N4 C28 P4 -14.2(3) . . . . ?
Sc1 C1 C2 C3 -10.1(8) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
N1 C5 C6 N2 26.5(3) . . . . ?
N2 C7 C8 C9 -117.6(3) . . . . ?
N2 C7 C8 C13 67.8(4) . . . . ?
N2 C21 C22 C23 -131.9(3) . . . . ?
N2 C21 C22 C27 56.3(4) . . . . ?
C1 N1 C5 C4 -1.0(5) . . . . ?
C1 N1 C5 C6 176.4(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C3 C4 C5 C6 -175.6(3) . . . . ?
C4 C5 C6 N2 -156.5(3) . . . . ?
C5 N1 C1 Ni1 -179.5(2) . . . . ?
C5 N1 C1 Sc1 175.1(4) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
C6 N2 C7 C8 174.6(2) . . . . ?
C6 N2 C21 C22 61.7(3) . . . . ?
C7 N2 C6 C5 84.8(3) . . . . ?
C7 N2 C21 C22 -178.0(2) . . . . ?
C7 C8 C9 C10 -173.3(3) . . . . ?
C7 C8 C13 N3 -8.3(4) . . . . ?
C7 C8 C13 C12 172.7(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C8 C13 N3 177.2(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 N3 -177.8(3) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C13 N3 C14 P3 -154.14(19) . . . . ?
C13 C8 C9 C10 1.4(5) . . . . ?
C14 P3 C15 C16 -59.1(2) . . . . ?
C14 P3 C15 C17 177.5(2) . . . . ?
C14 P3 C18 C19 -53.2(3) . . . . ?
C14 P3 C18 C20 176.5(2) . . . . ?
C14 N3 C13 C8 160.1(2) . . . . ?
C14 N3 C13 C12 -20.9(4) . . . . ?
C15 P3 C14 N3 88.0(2) . . . . ?
C15 P3 C18 C19 47.7(3) . . . . ?
C15 P3 C18 C20 -82.5(3) . . . . ?
C18 P3 C14 N3 -166.39(19) . . . . ?
C18 P3 C15 C16 -159.8(2) . . . . ?
C18 P3 C15 C17 76.8(3) . . . . ?
C21 N2 C6 C5 -154.3(2) . . . . ?
C21 N2 C7 C8 52.3(3) . . . . ?
C21 C22 C23 C24 -169.9(3) . . . . ?
C21 C22 C27 N4 -13.2(4) . . . . ?
C21 C22 C27 C26 167.4(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C22 C27 N4 175.2(3) . . . . ?
C23 C22 C27 C26 -4.3(4) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 N4 -175.9(3) . . . . ?
C25 C26 C27 C22 3.5(4) . . . . ?
C27 N4 C28 Sc1 170.0(3) . . . . ?
C27 N4 C28 P4 155.8(2) . . . . ?
C27 C22 C23 C24 2.2(4) . . . . ?
C28 P4 C29 C30 65.3(2) . . . . ?
C28 P4 C29 C31 -61.3(3) . . . . ?
C28 P4 C32 C33 166.3(2) . . . . ?
C28 P4 C32 C34 -69.4(3) . . . . ?
C28 N4 C27 C22 -178.6(3) . . . . ?
C28 N4 C27 C26 0.8(4) . . . . ?
C29 P4 C28 Sc1 -126.72(10) . . . . ?
C29 P4 C28 N4 -116.6(3) . . . . ?
C29 P4 C32 C33 65.8(3) . . . . ?
C29 P4 C32 C34 -170.0(2) . . . . ?
C32 P4 C28 Sc1 128.82(11) . . . . ?
C32 P4 C28 N4 139.0(2) . . . . ?
C32 P4 C29 C30 164.9(2) . . . . ?
C32 P4 C29 C31 38.2(3) . . . . ?
C36 C37 C38 C39 158.1(18) . . . . ?
C38 C37 C36 C35 -167.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2320681'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H59 N6 Ni P2 Sc'
_chemical_formula_sum            'C46 H59 N6 Ni P2 Sc'
_chemical_formula_weight         861.60
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9882(14)
_cell_length_b                   11.7463(15)
_cell_length_c                   18.988(2)
_cell_angle_alpha                74.157(2)
_cell_angle_beta                 89.563(2)
_cell_angle_gamma                72.840(2)
_cell_volume                     2245.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4523
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.096
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.6473.
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    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16824
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5175
_reflns_number_total             8192
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.014
_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)+(0.0352P)²+0.6970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1092
_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
P2 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C29A \\sim C30A
\\sim C31A \\sim C32A \\sim C33A \\sim C34 \\sim C34A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
P1 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{P1, C15A, C16A, C17A, C18A, C19A, C20A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, C15, C16, C17, C18, C19, C20}
{P2, C29A, C30A, C31A, C32A, C33A, C34A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, C29, C30, C31, C32, C33, C34}
4. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C29(H29), C32(H32), C15A(H15A), C18A(H18A), C29A(H29A),
 C32A(H32A)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C33A(H33D,
 H33E,H33F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35854(4) 0.83436(4) 0.29057(2) 0.03593(13) Uani 1 1 d . . . . .
Sc1 Sc 0.60154(6) 0.69730(6) 0.29874(3) 0.03233(16) Uani 1 1 d . . . . .
P1 P 0.39455(9) 1.01179(9) 0.27267(5) 0.0433(2) Uani 1 1 d D U . . .
C15 C 0.439(2) 1.0352(19) 0.3609(8) 0.056(3) Uani 0.44(3) 1 d D U P A 1
H15 H 0.487914 0.952121 0.391304 0.067 Uiso 0.44(3) 1 calc R U P A 1
C16 C 0.529(2) 1.114(2) 0.3577(13) 0.075(4) Uani 0.44(3) 1 d D U P A 1
H16A H 0.613803 1.066596 0.351707 0.113 Uiso 0.44(3) 1 calc R U P A 1
H16B H 0.528224 1.136762 0.402521 0.113 Uiso 0.44(3) 1 calc R U P A 1
H16C H 0.500303 1.187234 0.316994 0.113 Uiso 0.44(3) 1 calc R U P A 1
C17 C 0.324(2) 1.078(2) 0.4041(11) 0.072(4) Uani 0.44(3) 1 d D U P A 1
H17A H 0.278174 1.163549 0.380959 0.108 Uiso 0.44(3) 1 calc R U P A 1
H17B H 0.352780 1.068330 0.453555 0.108 Uiso 0.44(3) 1 calc R U P A 1
H17C H 0.267941 1.028182 0.404846 0.108 Uiso 0.44(3) 1 calc R U P A 1
C18 C 0.2800(17) 1.1593(17) 0.2190(10) 0.049(3) Uani 0.44(3) 1 d D U P A 1
H18 H 0.300611 1.227186 0.231845 0.059 Uiso 0.44(3) 1 calc R U P A 1
C19 C 0.1429(16) 1.165(2) 0.2383(14) 0.066(5) Uani 0.44(3) 1 d D U P A 1
H19A H 0.118792 1.102399 0.223539 0.099 Uiso 0.44(3) 1 calc R U P A 1
H19B H 0.085833 1.245575 0.213003 0.099 Uiso 0.44(3) 1 calc R U P A 1
H19C H 0.138110 1.151445 0.290274 0.099 Uiso 0.44(3) 1 calc R U P A 1
C20 C 0.292(2) 1.178(3) 0.1370(11) 0.080(5) Uani 0.44(3) 1 d D U P A 1
H20A H 0.377178 1.176730 0.125928 0.120 Uiso 0.44(3) 1 calc R U P A 1
H20B H 0.232907 1.256474 0.110371 0.120 Uiso 0.44(3) 1 calc R U P A 1
H20C H 0.271703 1.112371 0.123112 0.120 Uiso 0.44(3) 1 calc R U P A 1
P2 P 0.83101(10) 0.51109(10) 0.13653(5) 0.0498(3) Uani 1 1 d D U . . .
C29 C 0.774(2) 0.4488(17) 0.0673(11) 0.061(3) Uani 0.38(2) 1 d D U P B 1
H29 H 0.833763 0.450123 0.028767 0.074 Uiso 0.38(2) 1 calc R U P B 1
C30 C 0.783(2) 0.3128(18) 0.1023(13) 0.086(5) Uani 0.38(2) 1 d D U P B 1
H30A H 0.707989 0.308394 0.128235 0.129 Uiso 0.38(2) 1 calc R U P B 1
H30B H 0.857398 0.273105 0.135985 0.129 Uiso 0.38(2) 1 calc R U P B 1
H30C H 0.787750 0.271446 0.064693 0.129 Uiso 0.38(2) 1 calc R U P B 1
C31 C 0.642(2) 0.525(2) 0.0300(14) 0.075(5) Uani 0.38(2) 1 d D U P B 1
H31A H 0.624780 0.495880 -0.010191 0.113 Uiso 0.38(2) 1 calc R U P B 1
H31B H 0.638491 0.611078 0.011791 0.113 Uiso 0.38(2) 1 calc R U P B 1
H31C H 0.578735 0.517707 0.064737 0.113 Uiso 0.38(2) 1 calc R U P B 1
C32 C 0.825(3) 0.6705(14) 0.0857(12) 0.053(3) Uani 0.38(2) 1 d D U P B 1
H32 H 0.741412 0.710841 0.058396 0.063 Uiso 0.38(2) 1 calc R U P B 1
C33 C 0.926(2) 0.676(2) 0.0306(14) 0.061(5) Uani 0.38(2) 1 d D U P B 1
H33A H 1.007778 0.622891 0.054111 0.092 Uiso 0.38(2) 1 calc R U P B 1
H33B H 0.928222 0.759514 0.012260 0.092 Uiso 0.38(2) 1 calc R U P B 1
H33C H 0.904603 0.647733 -0.009383 0.092 Uiso 0.38(2) 1 calc R U P B 1
C34 C 0.839(2) 0.7455(18) 0.1369(14) 0.062(5) Uani 0.38(2) 1 d D U P B 1
H34A H 0.763525 0.760790 0.163459 0.093 Uiso 0.38(2) 1 calc R U P B 1
H34B H 0.848446 0.823275 0.108879 0.093 Uiso 0.38(2) 1 calc R U P B 1
H34C H 0.912183 0.700120 0.170998 0.093 Uiso 0.38(2) 1 calc R U P B 1
N1 N 0.5063(3) 0.6941(3) 0.40386(14) 0.0375(7) Uani 1 1 d . . . . .
N2 N 0.7585(2) 0.6260(3) 0.39979(14) 0.0371(7) Uani 1 1 d . . . . .
N3 N 0.6394(3) 0.8723(2) 0.27543(14) 0.0379(7) Uani 1 1 d . . . . .
N4 N 0.7231(3) 0.5479(3) 0.26616(14) 0.0395(7) Uani 1 1 d . . . . .
N5 N 0.4361(3) 0.7821(2) 0.20774(14) 0.0368(7) Uani 1 1 d . . . . .
N6 N 0.4135(3) 0.6847(2) 0.26583(14) 0.0353(7) Uani 1 1 d . . . . .
C1 C 0.3808(3) 0.7667(3) 0.39432(18) 0.0386(8) Uani 1 1 d . . . . .
C2 C 0.3180(3) 0.7735(3) 0.45788(18) 0.0430(9) Uani 1 1 d . . . . .
H2 H 0.232370 0.820104 0.453858 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3805(4) 0.7123(3) 0.52645(19) 0.0487(10) Uani 1 1 d . . . . .
H3 H 0.336688 0.716619 0.568212 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5090(4) 0.6443(3) 0.53334(19) 0.0465(9) Uani 1 1 d . . . . .
H4 H 0.552718 0.604522 0.579393 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5697(3) 0.6371(3) 0.47073(17) 0.0370(8) Uani 1 1 d . . . . .
C6 C 0.7065(3) 0.5652(3) 0.46739(17) 0.0419(9) Uani 1 1 d . . . . .
H6A H 0.757036 0.560653 0.510310 0.050 Uiso 1 1 calc R U . . .
H6B H 0.712030 0.481158 0.467587 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7852(3) 0.7377(3) 0.41082(18) 0.0441(9) Uani 1 1 d . . . . .
H7A H 0.844198 0.711198 0.454055 0.053 Uiso 1 1 calc R U . . .
H7B H 0.706125 0.792777 0.420758 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8397(3) 0.8100(3) 0.34812(18) 0.0401(8) Uani 1 1 d . . . . .
C9 C 0.9639(3) 0.8136(4) 0.3555(2) 0.0516(10) Uani 1 1 d . . . . .
H9 H 1.014761 0.764974 0.398329 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0146(4) 0.8876(4) 0.3007(2) 0.0576(11) Uani 1 1 d . . . . .
H10 H 1.098432 0.888057 0.306234 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9377(4) 0.9601(4) 0.2383(2) 0.0525(10) Uani 1 1 d . . . . .
H11 H 0.969615 1.011370 0.201503 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8142(3) 0.9583(3) 0.2291(2) 0.0458(9) Uani 1 1 d . . . . .
H12 H 0.764072 1.009031 0.186391 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7624(3) 0.8816(3) 0.28266(19) 0.0400(8) Uani 1 1 d . . . . .
C14 C 0.5458(3) 0.9852(3) 0.22855(19) 0.0447(9) Uani 1 1 d . . . . .
H14A H 0.532566 0.974920 0.180500 0.054 Uiso 1 1 calc R U . . .
H14B H 0.577427 1.055942 0.222307 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8795(3) 0.5399(3) 0.38576(19) 0.0463(9) Uani 1 1 d . . . . .
H21A H 0.941121 0.517210 0.427403 0.056 Uiso 1 1 calc R U . . .
H21B H 0.913489 0.583636 0.343083 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8665(3) 0.4240(3) 0.37315(19) 0.0431(9) Uani 1 1 d . . . . .
C23 C 0.9357(3) 0.3092(4) 0.4192(2) 0.0537(10) Uani 1 1 d . . . . .
H23 H 0.983865 0.306090 0.460182 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9353(4) 0.1998(4) 0.4062(2) 0.0679(13) Uani 1 1 d . . . . .
H24 H 0.981708 0.123712 0.438032 0.081 Uiso 1 1 calc R U . . .
C25 C 0.8648(4) 0.2049(4) 0.3451(2) 0.0657(12) Uani 1 1 d . . . . .
H25 H 0.864564 0.131711 0.335089 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7941(4) 0.3184(4) 0.2986(2) 0.0545(10) Uani 1 1 d . . . . .
H26 H 0.746889 0.319836 0.257743 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7916(3) 0.4316(3) 0.31104(19) 0.0420(9) Uani 1 1 d . . . . .
C28 C 0.6888(3) 0.5508(3) 0.19058(18) 0.0453(9) Uani 1 1 d . . . . .
H28A H 0.633367 0.633108 0.165233 0.054 Uiso 1 1 calc R U . . .
H28B H 0.641215 0.492450 0.192607 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3376(3) 0.6104(3) 0.25496(17) 0.0348(8) Uani 1 1 d . . . . .
C36 C 0.2583(3) 0.5778(3) 0.3087(2) 0.0489(9) Uani 1 1 d . . . . .
H36 H 0.254057 0.606862 0.349814 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1859(4) 0.5032(4) 0.3023(3) 0.0647(12) Uani 1 1 d . . . . .
H37 H 0.135031 0.480380 0.339617 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1885(4) 0.4622(4) 0.2410(3) 0.0716(14) Uani 1 1 d . . . . .
H38 H 0.136991 0.414484 0.235690 0.086 Uiso 1 1 calc R U . . .
C39 C 0.2676(4) 0.4923(4) 0.1878(3) 0.0655(12) Uani 1 1 d . . . . .
H39 H 0.270347 0.463688 0.146531 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3433(4) 0.5646(3) 0.1945(2) 0.0505(10) Uani 1 1 d . . . . .
H40 H 0.398208 0.582576 0.158574 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3610(3) 0.8302(3) 0.13850(18) 0.0385(8) Uani 1 1 d . . . . .
C42 C 0.4242(4) 0.8632(3) 0.0766(2) 0.0536(10) Uani 1 1 d . . . . .
H42 H 0.511789 0.850357 0.080783 0.064 Uiso 1 1 calc R U . . .
C43 C 0.3568(5) 0.9156(4) 0.0082(2) 0.0730(14) Uani 1 1 d . . . . .
H43 H 0.399170 0.938708 -0.033340 0.088 Uiso 1 1 calc R U . . .
C44 C 0.2282(5) 0.9333(4) 0.0017(2) 0.0796(15) Uani 1 1 d . . . . .
H44 H 0.183739 0.967013 -0.044363 0.096 Uiso 1 1 calc R U . . .
C45 C 0.1648(4) 0.9016(4) 0.0626(2) 0.0671(12) Uani 1 1 d . . . . .
H45 H 0.077187 0.914460 0.057852 0.081 Uiso 1 1 calc R U . . .
C46 C 0.2301(3) 0.8506(3) 0.13103(19) 0.0472(9) Uani 1 1 d . . . . .
H46 H 0.186353 0.829825 0.172348 0.057 Uiso 1 1 calc R U . . .
C15A C 0.4302(16) 1.0628(16) 0.3526(7) 0.059(3) Uani 0.56(3) 1 d D U P A 2
H15A H 0.482765 0.988707 0.389597 0.070 Uiso 0.56(3) 1 calc R U P A 2
C16A C 0.5053(18) 1.1559(17) 0.3355(11) 0.079(4) Uani 0.56(3) 1 d D U P A 2
H16D H 0.581355 1.123278 0.313087 0.118 Uiso 0.56(3) 1 calc R U P A 2
H16E H 0.528209 1.170522 0.380220 0.118 Uiso 0.56(3) 1 calc R U P A 2
H16F H 0.453670 1.232566 0.302525 0.118 Uiso 0.56(3) 1 calc R U P A 2
C17A C 0.304(2) 1.1129(19) 0.3867(10) 0.079(4) Uani 0.56(3) 1 d D U P A 2
H17D H 0.257004 1.193619 0.355838 0.119 Uiso 0.56(3) 1 calc R U P A 2
H17E H 0.323245 1.118830 0.434547 0.119 Uiso 0.56(3) 1 calc R U P A 2
H17F H 0.253861 1.057297 0.390768 0.119 Uiso 0.56(3) 1 calc R U P A 2
C18A C 0.2912(14) 1.1547(15) 0.2064(9) 0.054(3) Uani 0.56(3) 1 d D U P A 2
H18A H 0.298106 1.224565 0.223171 0.064 Uiso 0.56(3) 1 calc R U P A 2
C19A C 0.1503(14) 1.1589(18) 0.2088(11) 0.063(4) Uani 0.56(3) 1 d D U P A 2
H19D H 0.135934 1.100738 0.185369 0.095 Uiso 0.56(3) 1 calc R U P A 2
H19E H 0.097212 1.241137 0.183585 0.095 Uiso 0.56(3) 1 calc R U P A 2
H19F H 0.129736 1.137585 0.258987 0.095 Uiso 0.56(3) 1 calc R U P A 2
C20A C 0.3290(19) 1.178(3) 0.1284(9) 0.081(4) Uani 0.56(3) 1 d D U P A 2
H20D H 0.411391 1.190699 0.126629 0.121 Uiso 0.56(3) 1 calc R U P A 2
H20E H 0.267042 1.250314 0.097572 0.121 Uiso 0.56(3) 1 calc R U P A 2
H20F H 0.332471 1.107320 0.111254 0.121 Uiso 0.56(3) 1 calc R U P A 2
C29A C 0.7510(13) 0.4857(12) 0.0567(7) 0.063(2) Uani 0.62(2) 1 d D U P B 2
H29A H 0.809315 0.491060 0.017447 0.076 Uiso 0.62(2) 1 calc R U P B 2
C30A C 0.7419(15) 0.3536(14) 0.0763(9) 0.095(3) Uani 0.62(2) 1 d D U P B 2
H30D H 0.824360 0.295441 0.095099 0.143 Uiso 0.62(2) 1 calc R U P B 2
H30E H 0.713421 0.337887 0.033243 0.143 Uiso 0.62(2) 1 calc R U P B 2
H30F H 0.682111 0.344388 0.113002 0.143 Uiso 0.62(2) 1 calc R U P B 2
C31A C 0.6225(13) 0.5787(15) 0.0231(8) 0.068(3) Uani 0.62(2) 1 d D U P B 2
H31D H 0.558173 0.567708 0.056526 0.102 Uiso 0.62(2) 1 calc R U P B 2
H31E H 0.600602 0.565389 -0.022214 0.102 Uiso 0.62(2) 1 calc R U P B 2
H31F H 0.627739 0.661582 0.013814 0.102 Uiso 0.62(2) 1 calc R U P B 2
C32A C 0.8494(14) 0.6663(9) 0.0903(7) 0.050(2) Uani 0.62(2) 1 d D U P B 2
H32A H 0.769485 0.720921 0.061828 0.060 Uiso 0.62(2) 1 calc R U P B 2
C33A C 0.9577(15) 0.6516(16) 0.0393(8) 0.065(4) Uani 0.62(2) 1 d D U P B 2
H33D H 1.036771 0.602175 0.067752 0.098 Uiso 0.62(2) 1 calc R U P B 2
H33E H 0.964097 0.731954 0.013584 0.098 Uiso 0.62(2) 1 calc R U P B 2
H33F H 0.940314 0.611328 0.004534 0.098 Uiso 0.62(2) 1 calc R U P B 2
C34A C 0.8831(15) 0.7239(12) 0.1473(9) 0.062(3) Uani 0.62(2) 1 d D U P B 2
H34D H 0.812700 0.741130 0.176992 0.092 Uiso 0.62(2) 1 calc R U P B 2
H34E H 0.900770 0.799729 0.122885 0.092 Uiso 0.62(2) 1 calc R U P B 2
H34F H 0.957250 0.666977 0.177908 0.092 Uiso 0.62(2) 1 calc R U P 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 Sc1 2.6606(8) . ?
Ni1 P1 2.1711(11) . ?
Ni1 N5 1.943(3) . ?
Ni1 N6 1.869(3) . ?
Ni1 C1 1.900(3) . ?
Sc1 N1 2.243(3) . ?
Sc1 N2 2.383(3) . ?
Sc1 N3 2.144(3) . ?
Sc1 N4 2.108(3) . ?
Sc1 N5 2.307(3) . ?
Sc1 N6 2.220(3) . ?
P1 C15 1.862(11) . ?
P1 C18 1.842(12) . ?
P1 C14 1.838(4) . ?
P1 C15A 1.860(9) . ?
P1 C18A 1.853(9) . ?
C15 H15 0.9800 . ?
C15 C16 1.522(12) . ?
C15 C17 1.542(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.534(12) . ?
C18 C20 1.520(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
P2 C29 1.862(12) . ?
P2 C32 1.840(13) . ?
P2 C28 1.876(3) . ?
P2 C29A 1.892(8) . ?
P2 C32A 1.865(8) . ?
C29 H29 0.9800 . ?
C29 C30 1.527(14) . ?
C29 C31 1.522(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.517(13) . ?
C32 C34 1.513(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 C1 1.373(4) . ?
N1 C5 1.349(4) . ?
N2 C6 1.488(4) . ?
N2 C7 1.493(4) . ?
N2 C21 1.487(4) . ?
N3 C13 1.398(4) . ?
N3 C14 1.474(4) . ?
N4 C27 1.388(4) . ?
N4 C28 1.476(4) . ?
N5 N6 1.435(3) . ?
N5 C41 1.436(4) . ?
N6 C35 1.425(4) . ?
C1 C2 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.413(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.401(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.492(5) . ?
C22 C23 1.387(5) . ?
C22 C27 1.410(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C35 C36 1.384(5) . ?
C35 C40 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(5) . ?
C41 C46 1.389(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9300 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.522(11) . ?
C15A C17A 1.549(10) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18A 0.9800 . ?
C18A C19A 1.534(11) . ?
C18A C20A 1.510(11) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C29A H29A 0.9800 . ?
C29A C30A 1.528(10) . ?
C29A C31A 1.522(9) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32A 0.9800 . ?
C32A C33A 1.529(9) . ?
C32A C34A 1.522(9) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?

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 Sc1 96.62(3) . . ?
N5 Ni1 Sc1 57.66(8) . . ?
N5 Ni1 P1 100.95(9) . . ?
N6 Ni1 Sc1 55.44(8) . . ?
N6 Ni1 P1 142.16(9) . . ?
N6 Ni1 N5 44.17(10) . . ?
N6 Ni1 C1 97.83(13) . . ?
C1 Ni1 Sc1 82.77(10) . . ?
C1 Ni1 P1 103.64(10) . . ?
C1 Ni1 N5 135.32(13) . . ?
N1 Sc1 Ni1 62.05(7) . . ?
N1 Sc1 N2 69.98(9) . . ?
N1 Sc1 N5 104.82(10) . . ?
N2 Sc1 Ni1 128.35(7) . . ?
N3 Sc1 Ni1 84.24(7) . . ?
N3 Sc1 N1 100.80(10) . . ?
N3 Sc1 N2 86.99(10) . . ?
N3 Sc1 N5 90.17(10) . . ?
N3 Sc1 N6 121.46(10) . . ?
N4 Sc1 Ni1 142.77(8) . . ?
N4 Sc1 N1 128.83(11) . . ?
N4 Sc1 N2 83.19(10) . . ?
N4 Sc1 N3 120.95(11) . . ?
N4 Sc1 N5 103.34(10) . . ?
N4 Sc1 N6 99.52(10) . . ?
N5 Sc1 Ni1 45.36(7) . . ?
N5 Sc1 N2 173.43(9) . . ?
N6 Sc1 Ni1 43.89(7) . . ?
N6 Sc1 N1 79.72(10) . . ?
N6 Sc1 N2 142.12(10) . . ?
N6 Sc1 N5 36.89(9) . . ?
C15 P1 Ni1 111.3(7) . . ?
C18 P1 Ni1 122.5(8) . . ?
C18 P1 C15 107.0(9) . . ?
C14 P1 Ni1 101.90(12) . . ?
C14 P1 C15 103.0(7) . . ?
C14 P1 C18 109.4(7) . . ?
C14 P1 C15A 103.5(6) . . ?
C14 P1 C18A 102.1(6) . . ?
C15A P1 Ni1 119.9(5) . . ?
C18A P1 Ni1 121.5(7) . . ?
C18A P1 C15A 104.8(7) . . ?
P1 C15 H15 104.9 . . ?
C16 C15 P1 116.9(12) . . ?
C16 C15 H15 104.9 . . ?
C16 C15 C17 110.7(12) . . ?
C17 C15 P1 113.3(11) . . ?
C17 C15 H15 104.9 . . ?
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 . . ?
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 . . ?
P1 C18 H18 108.0 . . ?
C19 C18 P1 110.9(12) . . ?
C19 C18 H18 108.0 . . ?
C20 C18 P1 111.1(13) . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 110.8(12) . . ?
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 . . ?
C29 P2 C28 103.6(8) . . ?
C32 P2 C29 104.7(9) . . ?
C32 P2 C28 98.0(8) . . ?
C28 P2 C29A 99.2(5) . . ?
C32A P2 C28 102.7(5) . . ?
C32A P2 C29A 99.2(5) . . ?
P2 C29 H29 106.9 . . ?
C30 C29 P2 109.4(10) . . ?
C30 C29 H29 106.9 . . ?
C31 C29 P2 114.3(12) . . ?
C31 C29 H29 106.9 . . ?
C31 C29 C30 112.1(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P2 C32 H32 107.6 . . ?
C33 C32 P2 113.3(14) . . ?
C33 C32 H32 107.6 . . ?
C34 C32 P2 111.7(13) . . ?
C34 C32 H32 107.6 . . ?
C34 C32 C33 108.9(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 N1 Sc1 113.9(2) . . ?
C5 N1 Sc1 123.1(2) . . ?
C5 N1 C1 122.7(3) . . ?
C6 N2 Sc1 109.69(19) . . ?
C6 N2 C7 108.3(3) . . ?
C7 N2 Sc1 107.18(19) . . ?
C21 N2 Sc1 112.10(19) . . ?
C21 N2 C6 110.6(3) . . ?
C21 N2 C7 108.9(3) . . ?
C13 N3 Sc1 122.7(2) . . ?
C13 N3 C14 114.6(3) . . ?
C14 N3 Sc1 119.8(2) . . ?
C27 N4 Sc1 127.3(2) . . ?
C27 N4 C28 114.9(3) . . ?
C28 N4 Sc1 112.8(2) . . ?
Ni1 N5 Sc1 76.98(9) . . ?
N6 N5 Ni1 65.19(15) . . ?
N6 N5 Sc1 68.26(14) . . ?
N6 N5 C41 121.6(3) . . ?
C41 N5 Ni1 117.5(2) . . ?
C41 N5 Sc1 164.5(2) . . ?
Ni1 N6 Sc1 80.67(10) . . ?
N5 N6 Ni1 70.64(15) . . ?
N5 N6 Sc1 74.85(15) . . ?
C35 N6 Ni1 127.4(2) . . ?
C35 N6 Sc1 149.1(2) . . ?
C35 N6 N5 123.1(2) . . ?
N1 C1 Ni1 101.3(2) . . ?
N1 C1 C2 116.7(3) . . ?
C2 C1 Ni1 141.9(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 113.1(3) . . ?
C4 C5 C6 126.0(3) . . ?
N2 C6 C5 110.4(3) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
N2 C7 C8 115.7(3) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 C13 119.5(3) . . ?
C13 C8 C7 120.2(3) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
N3 C13 C8 118.3(3) . . ?
N3 C13 C12 124.1(3) . . ?
C12 C13 C8 117.5(3) . . ?
P1 C14 H14A 110.0 . . ?
P1 C14 H14B 110.0 . . ?
N3 C14 P1 108.6(2) . . ?
N3 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C22 114.6(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C27 120.3(4) . . ?
C27 C22 C21 119.6(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(4) . . ?
C27 C26 H26 118.9 . . ?
N4 C27 C22 118.9(3) . . ?
N4 C27 C26 124.6(3) . . ?
C26 C27 C22 116.5(3) . . ?
P2 C28 H28A 108.9 . . ?
P2 C28 H28B 108.9 . . ?
N4 C28 P2 113.3(2) . . ?
N4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C36 C35 N6 118.6(3) . . ?
C36 C35 C40 118.2(3) . . ?
C40 C35 N6 123.1(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.1(4) . . ?
C39 C40 H40 120.0 . . ?
C42 C41 N5 116.8(3) . . ?
C42 C41 C46 119.1(3) . . ?
C46 C41 N5 124.1(3) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
P1 C15A H15A 107.1 . . ?
C16A C15A P1 114.4(9) . . ?
C16A C15A H15A 107.1 . . ?
C16A C15A C17A 111.5(10) . . ?
C17A C15A P1 109.3(9) . . ?
C17A C15A H15A 107.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
P1 C18A H18A 106.4 . . ?
C19A C18A P1 111.0(10) . . ?
C19A C18A H18A 106.4 . . ?
C20A C18A P1 115.4(10) . . ?
C20A C18A H18A 106.4 . . ?
C20A C18A C19A 110.6(10) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P2 C29A H29A 105.9 . . ?
C30A C29A P2 110.4(6) . . ?
C30A C29A H29A 105.9 . . ?
C31A C29A P2 117.8(7) . . ?
C31A C29A H29A 105.9 . . ?
C31A C29A C30A 110.1(7) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
P2 C32A H32A 109.7 . . ?
C33A C32A P2 109.5(8) . . ?
C33A C32A H32A 109.7 . . ?
C34A C32A P2 110.1(8) . . ?
C34A C32A H32A 109.7 . . ?
C34A C32A C33A 108.2(9) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 C15 C16 149.9(10) . . . . ?
Ni1 P1 C15 C17 -79.6(12) . . . . ?
Ni1 P1 C18 C19 42.8(17) . . . . ?
Ni1 P1 C18 C20 -80.9(18) . . . . ?
Ni1 P1 C14 N3 -53.5(2) . . . . ?
Ni1 P1 C15A C16A 155.9(8) . . . . ?
Ni1 P1 C15A C17A -78.3(9) . . . . ?
Ni1 P1 C18A C19A 38.8(13) . . . . ?
Ni1 P1 C18A C20A -88.0(17) . . . . ?
Ni1 N5 N6 Sc1 -85.25(8) . . . . ?
Ni1 N5 N6 C35 122.6(3) . . . . ?
Ni1 N5 C41 C42 140.0(3) . . . . ?
Ni1 N5 C41 C46 -36.7(4) . . . . ?
Ni1 N6 C35 C36 -51.2(4) . . . . ?
Ni1 N6 C35 C40 131.7(3) . . . . ?
Ni1 C1 C2 C3 -172.7(3) . . . . ?
Sc1 Ni1 N6 N5 -77.11(14) . . . . ?
Sc1 Ni1 N6 C35 165.5(3) . . . . ?
Sc1 N1 C1 Ni1 -0.7(2) . . . . ?
Sc1 N1 C1 C2 -176.9(2) . . . . ?
Sc1 N1 C5 C4 175.9(2) . . . . ?
Sc1 N1 C5 C6 -6.1(4) . . . . ?
Sc1 N2 C6 C5 -40.8(3) . . . . ?
Sc1 N2 C7 C8 -62.3(3) . . . . ?
Sc1 N2 C21 C22 -61.2(3) . . . . ?
Sc1 N3 C13 C8 -48.5(4) . . . . ?
Sc1 N3 C13 C12 131.9(3) . . . . ?
Sc1 N3 C14 P1 60.9(3) . . . . ?
Sc1 N4 C27 C22 -49.3(4) . . . . ?
Sc1 N4 C27 C26 131.9(3) . . . . ?
Sc1 N4 C28 P2 138.15(18) . . . . ?
Sc1 N5 N6 Ni1 85.25(8) . . . . ?
Sc1 N5 N6 C35 -152.2(3) . . . . ?
Sc1 N5 C41 C42 -17.6(10) . . . . ?
Sc1 N5 C41 C46 165.7(6) . . . . ?
Sc1 N6 C35 C36 100.0(5) . . . . ?
Sc1 N6 C35 C40 -77.0(5) . . . . ?
P1 Ni1 N6 Sc1 48.82(15) . . . . ?
P1 Ni1 N6 N5 -28.3(2) . . . . ?
P1 Ni1 N6 C35 -145.7(2) . . . . ?
C15 P1 C18 C19 -87.4(17) . . . . ?
C15 P1 C18 C20 148.9(18) . . . . ?
C15 P1 C14 N3 61.8(7) . . . . ?
C18 P1 C15 C16 -73.9(15) . . . . ?
C18 P1 C15 C17 56.6(14) . . . . ?
C18 P1 C14 N3 175.4(9) . . . . ?
C29 P2 C32 C33 -70.1(17) . . . . ?
C29 P2 C32 C34 166.5(14) . . . . ?
C29 P2 C28 N4 154.0(7) . . . . ?
C32 P2 C29 C30 176.4(14) . . . . ?
C32 P2 C29 C31 -57.0(17) . . . . ?
C32 P2 C28 N4 -98.7(8) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
N1 C5 C6 N2 31.8(4) . . . . ?
N2 C7 C8 C9 -112.6(4) . . . . ?
N2 C7 C8 C13 71.5(4) . . . . ?
N2 C21 C22 C23 -120.4(3) . . . . ?
N2 C21 C22 C27 64.6(4) . . . . ?
N5 Ni1 N6 Sc1 77.11(14) . . . . ?
N5 Ni1 N6 C35 -117.4(3) . . . . ?
N5 N6 C35 C36 -141.2(3) . . . . ?
N5 N6 C35 C40 41.7(5) . . . . ?
N5 C41 C42 C43 -177.1(3) . . . . ?
N5 C41 C46 C45 177.5(3) . . . . ?
N6 N5 C41 C42 -143.6(3) . . . . ?
N6 N5 C41 C46 39.7(5) . . . . ?
N6 C35 C36 C37 -178.0(3) . . . . ?
N6 C35 C40 C39 179.5(3) . . . . ?
C1 Ni1 N6 Sc1 -75.58(12) . . . . ?
C1 Ni1 N6 N5 -152.69(17) . . . . ?
C1 Ni1 N6 C35 89.9(3) . . . . ?
C1 N1 C5 C4 3.2(5) . . . . ?
C1 N1 C5 C6 -178.8(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 N2 -150.3(3) . . . . ?
C5 N1 C1 Ni1 172.6(3) . . . . ?
C5 N1 C1 C2 -3.7(5) . . . . ?
C6 N2 C7 C8 179.4(3) . . . . ?
C6 N2 C21 C22 61.5(4) . . . . ?
C7 N2 C6 C5 75.9(3) . . . . ?
C7 N2 C21 C22 -179.6(3) . . . . ?
C7 C8 C9 C10 -174.7(3) . . . . ?
C7 C8 C13 N3 -6.7(5) . . . . ?
C7 C8 C13 C12 172.9(3) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C8 C13 N3 177.3(3) . . . . ?
C9 C8 C13 C12 -3.0(5) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 N3 -177.6(3) . . . . ?
C11 C12 C13 C8 2.8(5) . . . . ?
C13 N3 C14 P1 -137.8(2) . . . . ?
C13 C8 C9 C10 1.3(6) . . . . ?
C14 P1 C15 C16 41.4(12) . . . . ?
C14 P1 C15 C17 171.9(10) . . . . ?
C14 P1 C18 C19 161.7(13) . . . . ?
C14 P1 C18 C20 38.0(19) . . . . ?
C14 P1 C15A C16A 43.4(9) . . . . ?
C14 P1 C15A C17A 169.2(8) . . . . ?
C14 P1 C18A C19A 151.0(10) . . . . ?
C14 P1 C18A C20A 24.2(17) . . . . ?
C14 N3 C13 C8 150.9(3) . . . . ?
C14 N3 C13 C12 -28.7(5) . . . . ?
C21 N2 C6 C5 -164.9(3) . . . . ?
C21 N2 C7 C8 59.1(4) . . . . ?
C21 C22 C23 C24 -174.4(3) . . . . ?
C21 C22 C27 N4 -5.2(5) . . . . ?
C21 C22 C27 C26 173.7(3) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C22 C27 N4 179.8(3) . . . . ?
C23 C22 C27 C26 -1.3(5) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 N4 179.7(3) . . . . ?
C25 C26 C27 C22 0.9(5) . . . . ?
C27 N4 C28 P2 -65.0(3) . . . . ?
C27 C22 C23 C24 0.6(6) . . . . ?
C28 P2 C29 C30 -81.4(13) . . . . ?
C28 P2 C29 C31 45.2(15) . . . . ?
C28 P2 C32 C33 -176.4(14) . . . . ?
C28 P2 C32 C34 60.1(14) . . . . ?
C28 P2 C29A C30A -83.8(8) . . . . ?
C28 P2 C29A C31A 43.8(9) . . . . ?
C28 P2 C32A C33A -176.4(7) . . . . ?
C28 P2 C32A C34A 64.7(8) . . . . ?
C28 N4 C27 C22 157.8(3) . . . . ?
C28 N4 C27 C26 -21.0(5) . . . . ?
C35 C36 C37 C38 -1.8(6) . . . . ?
C36 C35 C40 C39 2.4(5) . . . . ?
C36 C37 C38 C39 2.6(6) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C38 C39 C40 C35 -1.6(6) . . . . ?
C40 C35 C36 C37 -0.7(5) . . . . ?
C41 N5 N6 Ni1 -108.2(3) . . . . ?
C41 N5 N6 Sc1 166.5(3) . . . . ?
C41 N5 N6 C35 14.4(4) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C42 C41 C46 C45 0.9(6) . . . . ?
C42 C43 C44 C45 1.2(7) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C41 -0.5(6) . . . . ?
C46 C41 C42 C43 -0.2(6) . . . . ?
C15A P1 C14 N3 71.5(6) . . . . ?
C15A P1 C18A C19A -101.3(13) . . . . ?
C15A P1 C18A C20A 131.9(17) . . . . ?
C18A P1 C14 N3 -179.8(7) . . . . ?
C18A P1 C15A C16A -63.3(11) . . . . ?
C18A P1 C15A C17A 62.5(10) . . . . ?
C29A P2 C28 N4 166.4(5) . . . . ?
C29A P2 C32A C33A -74.7(9) . . . . ?
C29A P2 C32A C34A 166.4(8) . . . . ?
C32A P2 C28 N4 -91.9(5) . . . . ?
C32A P2 C29A C30A 171.6(9) . . . . ?
C32A P2 C29A C31A -60.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2320682'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H57 N4 Ni P2 Sc'
_chemical_formula_sum            'C43 H57 N4 Ni P2 Sc'
_chemical_formula_weight         795.53
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.122(2)
_cell_length_b                   11.696(2)
_cell_length_c                   16.447(3)
_cell_angle_alpha                101.880(3)
_cell_angle_beta                 96.172(3)
_cell_angle_gamma                90.996(3)
_cell_volume                     2079.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2172
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.336
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1001 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.6329.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15514
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.273
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3482
_reflns_number_total             7308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      0.922
_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)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1395
_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. Restrained planarity
 C12, C8, C9, C11, C13, C10, C7, C14
 with sigma of 0.1
 C13, C11, C10, C8, C12, C9, C7, C14
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C8 \\sim C38A \\sim C13A \\sim C9 \\sim C9A \\sim C10 \\sim C26A \\sim C11
\\sim C42A \\sim C12 \\sim C11A \\sim C13 \\sim C24A \\sim C14 \\sim C28A \\sim
C24 \\sim C40A \\sim C25 \\sim C8A \\sim C26 \\sim C10A \\sim C27 \\sim C12A
\\sim C28 \\sim C14A \\sim C29 \\sim C25A \\sim C38 \\sim C27A \\sim C39 \\sim
C29A \\sim C40 \\sim C39A \\sim C41 \\sim C41A \\sim C42 \\sim C43A \\sim C43:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{P1, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, C38, C39, C40, C41, C42, C43}
{P2, C24A, C25A, C26A, C27A, C28A, C29A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, C24, C25, C26, C27, C28, C29}
{C7, C8A, C9A, C10A, C11A, C12A, C13A, C14A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7, C8, C9, C10, C11, C12, C13, C14}
5. Others
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(2)
 Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(3)
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C38(H38), C41(H41), C24(H24), C27(H27), C24A(H24A), C27A(H27A), C38A(H38A),
 C41A(H41A)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C30(H30A,H30B), C37(H37A,H37B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C34(H34), C35(H35), C9A(H9A),
  C10A(H10A), C12A(H12A), C13A(H13A)
6.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C39A(H39D,
 H39E,H39F), C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.79462(6) 0.69849(6) 0.78560(4) 0.0413(2) Uani 1 1 d . . . . .
Sc1 Sc 0.73052(9) 0.49993(8) 0.72644(6) 0.0370(3) Uani 1 1 d . . . . .
P1 P 0.65209(14) 0.71780(13) 0.86533(9) 0.0466(4) Uani 1 1 d D . . . .
C38 C 0.6692(17) 0.6934(16) 0.9755(7) 0.053(4) Uani 0.54(3) 1 d D U P A 1
H38 H 0.737625 0.743798 1.006240 0.063 Uiso 0.54(3) 1 calc R U P A 1
C39 C 0.702(2) 0.5668(17) 0.9759(13) 0.066(5) Uani 0.54(3) 1 d D U P A 1
H39A H 0.630082 0.516876 0.960812 0.099 Uiso 0.54(3) 1 calc R U P A 1
H39B H 0.737350 0.561511 1.030834 0.099 Uiso 0.54(3) 1 calc R U P A 1
H39C H 0.758750 0.542544 0.936399 0.099 Uiso 0.54(3) 1 calc R U P A 1
C40 C 0.5599(18) 0.722(2) 1.0248(11) 0.069(5) Uani 0.54(3) 1 d D U P A 1
H40A H 0.531577 0.797220 1.018892 0.103 Uiso 0.54(3) 1 calc R U P A 1
H40B H 0.583454 0.722975 1.082880 0.103 Uiso 0.54(3) 1 calc R U P A 1
H40C H 0.496258 0.663534 1.003539 0.103 Uiso 0.54(3) 1 calc R U P A 1
C41 C 0.5729(19) 0.8582(11) 0.8739(12) 0.066(3) Uani 0.54(3) 1 d D U P A 1
H41 H 0.497314 0.850920 0.898361 0.079 Uiso 0.54(3) 1 calc R U P A 1
C42 C 0.544(2) 0.8880(19) 0.7876(13) 0.080(5) Uani 0.54(3) 1 d D U P A 1
H42A H 0.492500 0.953712 0.792108 0.121 Uiso 0.54(3) 1 calc R U P A 1
H42B H 0.503029 0.821944 0.749618 0.121 Uiso 0.54(3) 1 calc R U P A 1
H42C H 0.617555 0.907155 0.767089 0.121 Uiso 0.54(3) 1 calc R U P A 1
C43 C 0.6535(18) 0.9576(13) 0.9307(15) 0.082(5) Uani 0.54(3) 1 d D U P A 1
H43A H 0.726271 0.967214 0.905875 0.123 Uiso 0.54(3) 1 calc R U P A 1
H43B H 0.673648 0.938656 0.984448 0.123 Uiso 0.54(3) 1 calc R U P A 1
H43C H 0.610739 1.028931 0.937107 0.123 Uiso 0.54(3) 1 calc R U P A 1
P2 P 0.97600(13) 0.65487(12) 0.82475(9) 0.0427(4) Uani 1 1 d D . . . .
C24 C 1.0670(19) 0.7408(18) 0.9183(11) 0.050(4) Uani 0.48(4) 1 d D U P B 1
H24 H 1.028590 0.726183 0.966304 0.060 Uiso 0.48(4) 1 calc R U P B 1
C25 C 1.063(3) 0.8723(17) 0.9231(18) 0.063(5) Uani 0.48(4) 1 d D U P B 1
H25A H 1.115957 0.894439 0.886106 0.094 Uiso 0.48(4) 1 calc R U P B 1
H25B H 1.088501 0.913139 0.979346 0.094 Uiso 0.48(4) 1 calc R U P B 1
H25C H 0.981730 0.892128 0.906833 0.094 Uiso 0.48(4) 1 calc R U P B 1
C26 C 1.2007(19) 0.712(2) 0.9346(17) 0.066(5) Uani 0.48(4) 1 d D U P B 1
H26A H 1.206419 0.629441 0.932591 0.099 Uiso 0.48(4) 1 calc R U P B 1
H26B H 1.234197 0.754612 0.988732 0.099 Uiso 0.48(4) 1 calc R U P B 1
H26C H 1.244924 0.733080 0.892550 0.099 Uiso 0.48(4) 1 calc R U P B 1
C27 C 1.077(2) 0.6327(18) 0.7407(12) 0.049(4) Uani 0.48(4) 1 d D U P B 1
H27 H 1.155329 0.610706 0.764943 0.058 Uiso 0.48(4) 1 calc R U P B 1
C28 C 1.100(2) 0.747(2) 0.7107(16) 0.060(5) Uani 0.48(4) 1 d D U P B 1
H28A H 1.029722 0.762352 0.675351 0.090 Uiso 0.48(4) 1 calc R U P B 1
H28B H 1.168644 0.740139 0.679951 0.090 Uiso 0.48(4) 1 calc R U P B 1
H28C H 1.114389 0.811118 0.758291 0.090 Uiso 0.48(4) 1 calc R U P B 1
C29 C 1.034(3) 0.536(2) 0.6654(13) 0.048(5) Uani 0.48(4) 1 d D U P B 1
H29A H 1.038569 0.461486 0.681532 0.072 Uiso 0.48(4) 1 calc R U P B 1
H29B H 1.085358 0.536877 0.621961 0.072 Uiso 0.48(4) 1 calc R U P B 1
H29C H 0.952349 0.547836 0.645113 0.072 Uiso 0.48(4) 1 calc R U P B 1
N1 N 0.6828(4) 0.4870(4) 0.5841(3) 0.0390(11) Uani 1 1 d . . . . .
N2 N 0.6802(4) 0.3086(3) 0.6668(2) 0.0342(11) Uani 1 1 d . . . . .
N3 N 0.8878(4) 0.4260(3) 0.7845(2) 0.0391(11) Uani 1 1 d . . . . .
N4 N 0.5670(4) 0.4967(4) 0.7807(3) 0.0415(12) Uani 1 1 d . . . . .
C1 C 0.7057(5) 0.5751(5) 0.5422(3) 0.0405(14) Uani 1 1 d . . . . .
C2 C 0.6807(5) 0.5515(5) 0.4539(3) 0.0491(16) Uani 1 1 d . . . . .
H2 H 0.698269 0.609000 0.424940 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6318(5) 0.4468(5) 0.4110(4) 0.0538(17) Uani 1 1 d . . . . .
H3 H 0.615033 0.432925 0.353083 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6071(5) 0.3608(5) 0.4538(3) 0.0478(15) Uani 1 1 d . . . . .
H4 H 0.573439 0.288314 0.425452 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6333(5) 0.3849(5) 0.5386(3) 0.0376(14) Uani 1 1 d . . . . .
C6 C 0.7653(5) 0.7103(5) 0.6753(4) 0.0447(15) Uani 1 1 d . . . . .
C7 C 0.7463(5) 0.6883(5) 0.5904(3) 0.0441(15) Uani 1 1 d D . . . .
C8 C 0.7624(16) 0.7858(11) 0.5443(8) 0.046(2) Uani 0.52(4) 1 d D U P C 1
C9 C 0.6745(17) 0.8647(14) 0.5317(12) 0.044(2) Uani 0.52(4) 1 d D U P C 1
H9 H 0.600407 0.858536 0.552144 0.053 Uiso 0.52(4) 1 calc R U P C 1
C10 C 0.6952(18) 0.9535(15) 0.4888(12) 0.050(3) Uani 0.52(4) 1 d D U P C 1
H10 H 0.634458 1.005573 0.481991 0.060 Uiso 0.52(4) 1 calc R U P C 1
C11 C 0.8011(19) 0.9662(14) 0.4567(9) 0.052(3) Uani 0.52(4) 1 d D U P C 1
C12 C 0.8909(19) 0.8881(14) 0.4684(12) 0.053(3) Uani 0.52(4) 1 d D U P C 1
H12 H 0.964652 0.894824 0.447642 0.064 Uiso 0.52(4) 1 calc R U P C 1
C13 C 0.8704(16) 0.7997(15) 0.5114(12) 0.052(3) Uani 0.52(4) 1 d D U P C 1
H13 H 0.931451 0.747987 0.518267 0.062 Uiso 0.52(4) 1 calc R U P C 1
C14 C 0.824(2) 1.0607(18) 0.4091(14) 0.067(5) Uani 0.52(4) 1 d D U P C 1
H14A H 0.755389 1.064524 0.369446 0.100 Uiso 0.52(4) 1 calc R U P C 1
H14B H 0.894360 1.042865 0.380056 0.100 Uiso 0.52(4) 1 calc R U P C 1
H14C H 0.838207 1.134699 0.447555 0.100 Uiso 0.52(4) 1 calc R U P C 1
C15 C 0.5962(5) 0.3012(4) 0.5897(3) 0.0428(14) Uani 1 1 d . . . . .
H15A H 0.515351 0.318069 0.604591 0.051 Uiso 1 1 calc R U . . .
H15B H 0.593805 0.222228 0.556509 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7951(4) 0.2534(4) 0.6426(3) 0.0399(14) Uani 1 1 d . . . . .
H16A H 0.841289 0.306989 0.618911 0.048 Uiso 1 1 calc R U . . .
H16B H 0.775536 0.183162 0.599805 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8721(5) 0.2222(4) 0.7155(3) 0.0387(14) Uani 1 1 d . . . . .
C18 C 0.8966(5) 0.1060(5) 0.7125(4) 0.0508(16) Uani 1 1 d . . . . .
H18 H 0.866005 0.049805 0.665781 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9651(6) 0.0722(5) 0.7770(4) 0.0647(19) Uani 1 1 d . . . . .
H19 H 0.980754 -0.006143 0.774710 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0103(5) 0.1563(5) 0.8452(4) 0.0637(19) Uani 1 1 d . . . . .
H20 H 1.058223 0.134734 0.889020 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9855(5) 0.2730(5) 0.8495(3) 0.0466(15) Uani 1 1 d . . . . .
H21 H 1.016581 0.328225 0.896583 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9141(5) 0.3100(5) 0.7841(3) 0.0409(14) Uani 1 1 d . . . . .
C23 C 0.9733(5) 0.5077(4) 0.8471(3) 0.0423(14) Uani 1 1 d . . . . .
H23A H 1.054074 0.477803 0.846627 0.051 Uiso 1 1 calc R U . . .
H23B H 0.949142 0.511757 0.902542 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6260(5) 0.2526(4) 0.7285(3) 0.0419(14) Uani 1 1 d . . . . .
H30A H 0.676678 0.272280 0.781619 0.050 Uiso 1 1 calc R U . . .
H30B H 0.624823 0.168309 0.709402 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4994(5) 0.2894(5) 0.7416(3) 0.0399(14) Uani 1 1 d . . . . .
C32 C 0.4087(6) 0.2029(5) 0.7282(3) 0.0535(16) Uani 1 1 d . . . . .
H32 H 0.428084 0.125333 0.710907 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2912(6) 0.2284(6) 0.7398(4) 0.0596(17) Uani 1 1 d . . . . .
H33 H 0.231348 0.169231 0.730951 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2643(5) 0.3420(6) 0.7646(4) 0.0572(17) Uani 1 1 d . . . . .
H34 H 0.184897 0.361085 0.772183 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3538(6) 0.4300(5) 0.7787(3) 0.0535(16) Uani 1 1 d . . . . .
H35 H 0.332144 0.506887 0.795930 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4758(5) 0.4086(5) 0.7682(3) 0.0393(14) Uani 1 1 d . . . . .
C37 C 0.5261(5) 0.6100(5) 0.8256(3) 0.0493(16) Uani 1 1 d . . . . .
H37A H 0.484772 0.596944 0.872154 0.059 Uiso 1 1 calc R U . . .
H37B H 0.468589 0.641235 0.788060 0.059 Uiso 1 1 calc R U . . .
C8A C 0.7590(18) 0.7842(13) 0.5430(10) 0.046(2) Uani 0.48(4) 1 d D U P C 2
C9A C 0.6765(19) 0.8715(15) 0.5492(14) 0.046(3) Uani 0.48(4) 1 d D U P C 2
H9A H 0.615998 0.870962 0.583977 0.055 Uiso 0.48(4) 1 calc R U P C 2
C10A C 0.6812(19) 0.9599(16) 0.5050(14) 0.051(3) Uani 0.48(4) 1 d D U P C 2
H10A H 0.621211 1.014473 0.507645 0.061 Uiso 0.48(4) 1 calc R U P C 2
C11A C 0.773(2) 0.9675(16) 0.4578(12) 0.052(3) Uani 0.48(4) 1 d D U P C 2
C12A C 0.859(2) 0.8813(16) 0.4514(13) 0.054(3) Uani 0.48(4) 1 d D U P C 2
H12A H 0.921684 0.885166 0.418602 0.065 Uiso 0.48(4) 1 calc R U P C 2
C13A C 0.8525(19) 0.7890(16) 0.4938(13) 0.053(3) Uani 0.48(4) 1 d D U P C 2
H13A H 0.909913 0.731782 0.489034 0.063 Uiso 0.48(4) 1 calc R U P C 2
C14A C 0.779(3) 1.063(2) 0.4083(16) 0.066(5) Uani 0.48(4) 1 d D U P C 2
H14D H 0.761424 1.029592 0.349724 0.099 Uiso 0.48(4) 1 calc R U P C 2
H14E H 0.859049 1.099266 0.418837 0.099 Uiso 0.48(4) 1 calc R U P C 2
H14F H 0.721245 1.120471 0.425048 0.099 Uiso 0.48(4) 1 calc R U P C 2
C24A C 1.047(2) 0.7326(17) 0.9287(10) 0.052(4) Uani 0.52(4) 1 d D U P B 2
H24A H 0.996494 0.708703 0.967927 0.062 Uiso 0.52(4) 1 calc R U P B 2
C25A C 1.039(2) 0.8644(15) 0.9445(15) 0.058(5) Uani 0.52(4) 1 d D U P B 2
H25D H 1.060246 0.896862 1.002962 0.086 Uiso 0.52(4) 1 calc R U P B 2
H25E H 0.957377 0.883761 0.928218 0.086 Uiso 0.52(4) 1 calc R U P B 2
H25F H 1.093096 0.896057 0.912515 0.086 Uiso 0.52(4) 1 calc R U P B 2
C26A C 1.1747(19) 0.698(2) 0.9575(14) 0.064(5) Uani 0.52(4) 1 d D U P B 2
H26D H 1.229744 0.713805 0.919747 0.096 Uiso 0.52(4) 1 calc R U P B 2
H26E H 1.173403 0.615951 0.958097 0.096 Uiso 0.52(4) 1 calc R U P B 2
H26F H 1.200582 0.742131 1.012774 0.096 Uiso 0.52(4) 1 calc R U P B 2
C27A C 1.0963(18) 0.6476(17) 0.7545(12) 0.047(3) Uani 0.52(4) 1 d D U P B 2
H27A H 1.167967 0.617278 0.781669 0.056 Uiso 0.52(4) 1 calc R U P B 2
C28A C 1.133(2) 0.7680(17) 0.7378(16) 0.058(5) Uani 0.52(4) 1 d D U P B 2
H28D H 1.192415 0.758049 0.698832 0.087 Uiso 0.52(4) 1 calc R U P B 2
H28E H 1.166856 0.818071 0.789351 0.087 Uiso 0.52(4) 1 calc R U P B 2
H28F H 1.063202 0.802547 0.714942 0.087 Uiso 0.52(4) 1 calc R U P B 2
C29A C 1.061(3) 0.565(2) 0.6702(12) 0.053(5) Uani 0.52(4) 1 d D U P B 2
H29D H 0.997902 0.597557 0.638783 0.080 Uiso 0.52(4) 1 calc R U P B 2
H29E H 1.032900 0.490675 0.679134 0.080 Uiso 0.52(4) 1 calc R U P B 2
H29F H 1.130299 0.553618 0.639649 0.080 Uiso 0.52(4) 1 calc R U P B 2
C38A C 0.688(2) 0.726(2) 0.9802(8) 0.056(4) Uani 0.46(3) 1 d D U P A 2
H38A H 0.758877 0.779036 0.999687 0.068 Uiso 0.46(3) 1 calc R U P A 2
C39A C 0.723(2) 0.605(2) 0.9935(13) 0.062(5) Uani 0.46(3) 1 d D U P A 2
H39D H 0.655725 0.551004 0.974744 0.093 Uiso 0.46(3) 1 calc R U P A 2
H39E H 0.747419 0.609403 1.051902 0.093 Uiso 0.46(3) 1 calc R U P A 2
H39F H 0.789804 0.580050 0.962318 0.093 Uiso 0.46(3) 1 calc R U P A 2
C40A C 0.588(2) 0.770(2) 1.0338(11) 0.065(5) Uani 0.46(3) 1 d D U P A 2
H40D H 0.581941 0.853100 1.038084 0.098 Uiso 0.46(3) 1 calc R U P A 2
H40E H 0.606156 0.754288 1.088634 0.098 Uiso 0.46(3) 1 calc R U P A 2
H40F H 0.512019 0.731576 1.008385 0.098 Uiso 0.46(3) 1 calc R U P A 2
C41A C 0.574(2) 0.8584(13) 0.8631(15) 0.065(3) Uani 0.46(3) 1 d D U P A 2
H41A H 0.513303 0.867194 0.902877 0.079 Uiso 0.46(3) 1 calc R U P A 2
C42A C 0.510(3) 0.859(2) 0.7757(14) 0.072(5) Uani 0.46(3) 1 d D U P A 2
H42D H 0.487073 0.936774 0.772843 0.108 Uiso 0.46(3) 1 calc R U P A 2
H42E H 0.438742 0.807839 0.765140 0.108 Uiso 0.46(3) 1 calc R U P A 2
H42F H 0.563616 0.831986 0.734526 0.108 Uiso 0.46(3) 1 calc R U P A 2
C43A C 0.668(2) 0.9610(15) 0.8905(19) 0.081(5) Uani 0.46(3) 1 d D U P A 2
H43D H 0.720540 0.959646 0.847923 0.121 Uiso 0.46(3) 1 calc R U P A 2
H43E H 0.714200 0.953983 0.941781 0.121 Uiso 0.46(3) 1 calc R U P A 2
H43F H 0.626769 1.033388 0.898958 0.121 Uiso 0.46(3) 1 calc R U P A 2
H6 H 0.771(4) 0.793(4) 0.701(3) 0.050(17) Uiso 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 Sc1 2.3898(13) . ?
Ni1 P1 2.1497(18) . ?
Ni1 P2 2.1533(16) . ?
Ni1 C6 1.843(6) . ?
Ni1 H6 1.94(5) . ?
Sc1 N1 2.317(4) . ?
Sc1 N2 2.284(4) . ?
Sc1 N3 2.180(4) . ?
Sc1 N4 2.113(4) . ?
Sc1 C6 2.793(6) . ?
P1 C38 1.882(10) . ?
P1 C41 1.864(11) . ?
P1 C37 1.840(5) . ?
P1 C38A 1.871(12) . ?
P1 C41A 1.879(12) . ?
C38 H38 0.9800 . ?
C38 C39 1.533(12) . ?
C38 C40 1.537(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.533(14) . ?
C41 C43 1.537(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
P2 C24 1.843(11) . ?
P2 C27 1.854(11) . ?
P2 C23 1.833(5) . ?
P2 C24A 1.849(11) . ?
P2 C27A 1.852(11) . ?
C24 H24 0.9800 . ?
C24 C25 1.525(13) . ?
C24 C26 1.539(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.547(13) . ?
C27 C29 1.524(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 C1 1.386(6) . ?
N1 C5 1.345(6) . ?
N2 C15 1.479(6) . ?
N2 C16 1.497(6) . ?
N2 C30 1.488(5) . ?
N3 C22 1.392(6) . ?
N3 C23 1.493(6) . ?
N4 C36 1.402(6) . ?
N4 C37 1.483(6) . ?
C1 C2 1.417(7) . ?
C1 C7 1.433(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
C5 C15 1.494(6) . ?
C6 C7 1.358(7) . ?
C6 H6 0.97(4) . ?
C7 C8 1.512(11) . ?
C7 C8A 1.504(11) . ?
C8 C9 1.384(11) . ?
C8 C13 1.390(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(12) . ?
C11 C12 1.390(12) . ?
C11 C14 1.514(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(11) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.507(6) . ?
C17 C18 1.383(6) . ?
C17 C22 1.392(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.413(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.504(7) . ?
C31 C32 1.383(7) . ?
C31 C36 1.410(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.355(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.406(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C8A C9A 1.381(12) . ?
C8A C13A 1.392(12) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.383(12) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.360(12) . ?
C11A C12A 1.399(13) . ?
C11A C14A 1.516(12) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.407(12) . ?
C13A H13A 0.9300 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C24A H24A 0.9800 . ?
C24A C25A 1.516(12) . ?
C24A C26A 1.534(12) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.545(12) . ?
C27A C29A 1.527(13) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C38A H38A 0.9800 . ?
C38A C39A 1.520(13) . ?
C38A C40A 1.529(13) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41A 0.9800 . ?
C41A C42A 1.535(14) . ?
C41A C43A 1.538(15) . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?

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
Sc1 Ni1 H6 110.1(14) . . ?
P1 Ni1 Sc1 91.39(6) . . ?
P1 Ni1 P2 123.55(6) . . ?
P1 Ni1 H6 112.0(14) . . ?
P2 Ni1 Sc1 93.78(5) . . ?
P2 Ni1 H6 118.4(14) . . ?
C6 Ni1 Sc1 81.5(2) . . ?
C6 Ni1 P1 121.05(18) . . ?
C6 Ni1 P2 115.31(18) . . ?
C6 Ni1 H6 29.5(13) . . ?
Ni1 Sc1 C6 40.73(13) . . ?
N1 Sc1 Ni1 106.77(12) . . ?
N1 Sc1 C6 66.05(16) . . ?
N2 Sc1 Ni1 176.57(12) . . ?
N2 Sc1 N1 72.39(15) . . ?
N2 Sc1 C6 138.25(16) . . ?
N3 Sc1 Ni1 94.73(12) . . ?
N3 Sc1 N1 125.43(15) . . ?
N3 Sc1 N2 83.25(15) . . ?
N3 Sc1 C6 117.76(16) . . ?
N4 Sc1 Ni1 98.42(13) . . ?
N4 Sc1 N1 108.11(16) . . ?
N4 Sc1 N2 84.98(16) . . ?
N4 Sc1 N3 117.64(15) . . ?
N4 Sc1 C6 111.17(16) . . ?
C38 P1 Ni1 124.2(5) . . ?
C41 P1 Ni1 115.1(7) . . ?
C41 P1 C38 103.6(7) . . ?
C37 P1 Ni1 112.43(18) . . ?
C37 P1 C38 96.2(7) . . ?
C37 P1 C41 101.6(7) . . ?
C37 P1 C38A 108.3(9) . . ?
C37 P1 C41A 101.1(7) . . ?
C38A P1 Ni1 120.1(7) . . ?
C38A P1 C41A 102.1(8) . . ?
C41A P1 Ni1 110.7(9) . . ?
P1 C38 H38 107.2 . . ?
C39 C38 P1 110.1(9) . . ?
C39 C38 H38 107.2 . . ?
C39 C38 C40 108.5(11) . . ?
C40 C38 P1 116.2(10) . . ?
C40 C38 H38 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P1 C41 H41 109.1 . . ?
C42 C41 P1 110.8(12) . . ?
C42 C41 H41 109.1 . . ?
C42 C41 C43 109.0(13) . . ?
C43 C41 P1 109.8(11) . . ?
C43 C41 H41 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 P2 Ni1 122.3(7) . . ?
C24 P2 C27 105.9(8) . . ?
C27 P2 Ni1 114.2(8) . . ?
C23 P2 Ni1 109.29(18) . . ?
C23 P2 C24 102.5(8) . . ?
C23 P2 C27 99.9(7) . . ?
C23 P2 C24A 97.2(7) . . ?
C23 P2 C27A 102.6(6) . . ?
C24A P2 Ni1 117.6(7) . . ?
C24A P2 C27A 105.5(8) . . ?
C27A P2 Ni1 121.1(7) . . ?
P2 C24 H24 105.9 . . ?
C25 C24 P2 112.8(12) . . ?
C25 C24 H24 105.9 . . ?
C25 C24 C26 107.4(14) . . ?
C26 C24 P2 118.0(12) . . ?
C26 C24 H24 105.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27 107.0 . . ?
C28 C27 P2 111.3(11) . . ?
C28 C27 H27 107.0 . . ?
C29 C27 P2 114.8(12) . . ?
C29 C27 H27 107.0 . . ?
C29 C27 C28 109.3(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 Sc1 124.8(4) . . ?
C5 N1 Sc1 117.3(3) . . ?
C5 N1 C1 117.9(4) . . ?
C15 N2 Sc1 109.8(3) . . ?
C15 N2 C16 108.0(4) . . ?
C15 N2 C30 111.7(4) . . ?
C16 N2 Sc1 106.3(3) . . ?
C30 N2 Sc1 109.1(3) . . ?
C30 N2 C16 111.8(4) . . ?
C22 N3 Sc1 130.2(4) . . ?
C22 N3 C23 111.2(4) . . ?
C23 N3 Sc1 117.6(3) . . ?
C36 N4 Sc1 130.2(4) . . ?
C36 N4 C37 111.3(4) . . ?
C37 N4 Sc1 117.1(3) . . ?
N1 C1 C2 118.6(5) . . ?
N1 C1 C7 118.6(5) . . ?
C2 C1 C7 122.7(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 124.5(5) . . ?
N1 C5 C15 114.2(4) . . ?
C4 C5 C15 121.1(5) . . ?
Ni1 C6 Sc1 57.79(15) . . ?
Ni1 C6 H6 81(3) . . ?
Sc1 C6 H6 137(3) . . ?
C7 C6 Ni1 165.0(5) . . ?
C7 C6 Sc1 108.0(4) . . ?
C7 C6 H6 114(3) . . ?
C1 C7 C8 118.0(6) . . ?
C1 C7 C8A 116.8(9) . . ?
C6 C7 C1 121.8(5) . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 C8A 121.2(9) . . ?
C9 C8 C7 123.9(12) . . ?
C9 C8 C13 116.2(11) . . ?
C13 C8 C7 119.8(12) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(13) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(13) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.9(11) . . ?
C10 C11 C14 122.9(12) . . ?
C12 C11 C14 119.3(12) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(12) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 122.6(12) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C5 111.9(4) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C5 C15 H15A 109.2 . . ?
C5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
N2 C16 C17 112.7(4) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C18 C17 C16 118.4(5) . . ?
C18 C17 C22 122.1(5) . . ?
C22 C17 C16 119.4(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(5) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
N3 C22 C17 120.3(5) . . ?
N3 C22 C21 124.0(5) . . ?
C17 C22 C21 115.7(5) . . ?
P2 C23 H23A 109.3 . . ?
P2 C23 H23B 109.3 . . ?
N3 C23 P2 111.6(3) . . ?
N3 C23 H23A 109.3 . . ?
N3 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N2 C30 H30A 108.9 . . ?
N2 C30 H30B 108.9 . . ?
N2 C30 C31 113.1(4) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C32 C31 C30 117.9(5) . . ?
C32 C31 C36 121.7(5) . . ?
C36 C31 C30 120.3(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 118.4 . . ?
C34 C35 C36 123.2(6) . . ?
C36 C35 H35 118.4 . . ?
N4 C36 C31 122.0(5) . . ?
N4 C36 C35 123.9(5) . . ?
C35 C36 C31 114.1(6) . . ?
P1 C37 H37A 109.1 . . ?
P1 C37 H37B 109.1 . . ?
N4 C37 P1 112.5(4) . . ?
N4 C37 H37A 109.1 . . ?
N4 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C9A C8A C7 119.2(13) . . ?
C9A C8A C13A 118.6(12) . . ?
C13A C8A C7 122.2(13) . . ?
C8A C9A H9A 119.1 . . ?
C8A C9A C10A 121.9(13) . . ?
C10A C9A H9A 119.1 . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A C9A 120.5(13) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 118.9(12) . . ?
C10A C11A C14A 121.3(13) . . ?
C12A C11A C14A 119.7(13) . . ?
C11A C12A H12A 119.6 . . ?
C11A C12A C13A 120.9(13) . . ?
C13A C12A H12A 119.6 . . ?
C8A C13A C12A 119.2(13) . . ?
C8A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
P2 C24A H24A 104.1 . . ?
C25A C24A P2 114.4(11) . . ?
C25A C24A H24A 104.1 . . ?
C25A C24A C26A 111.2(12) . . ?
C26A C24A P2 117.3(11) . . ?
C26A C24A H24A 104.1 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
P2 C27A H27A 107.6 . . ?
C28A C27A P2 113.4(11) . . ?
C28A C27A H27A 107.6 . . ?
C29A C27A P2 112.4(11) . . ?
C29A C27A H27A 107.6 . . ?
C29A C27A C28A 108.1(11) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P1 C38A H38A 107.5 . . ?
C39A C38A P1 108.5(11) . . ?
C39A C38A H38A 107.5 . . ?
C39A C38A C40A 109.9(13) . . ?
C40A C38A P1 115.6(12) . . ?
C40A C38A H38A 107.5 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
P1 C41A H41A 108.7 . . ?
C42A C41A P1 111.3(12) . . ?
C42A C41A H41A 108.7 . . ?
C42A C41A C43A 110.3(15) . . ?
C43A C41A P1 109.0(13) . . ?
C43A C41A H41A 108.7 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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 C38 C39 -61.2(13) . . . . ?
Ni1 P1 C38 C40 174.9(9) . . . . ?
Ni1 P1 C41 C42 44.9(16) . . . . ?
Ni1 P1 C41 C43 -75.5(15) . . . . ?
Ni1 P1 C37 N4 32.7(4) . . . . ?
Ni1 P1 C38A C39A -71.1(15) . . . . ?
Ni1 P1 C38A C40A 164.9(11) . . . . ?
Ni1 P1 C41A C42A 64.1(19) . . . . ?
Ni1 P1 C41A C43A -57.8(16) . . . . ?
Ni1 P2 C24 C25 -46.3(16) . . . . ?
Ni1 P2 C24 C26 -172.5(13) . . . . ?
Ni1 P2 C27 C28 65.4(13) . . . . ?
Ni1 P2 C27 C29 -59.4(16) . . . . ?
Ni1 P2 C23 N3 40.3(4) . . . . ?
Ni1 P2 C24A C25A -49.4(15) . . . . ?
Ni1 P2 C24A C26A 177.8(11) . . . . ?
Ni1 P2 C27A C28A 68.0(13) . . . . ?
Ni1 P2 C27A C29A -54.9(15) . . . . ?
Ni1 C6 C7 C1 22(2) . . . . ?
Ni1 C6 C7 C8 -161.0(17) . . . . ?
Ni1 C6 C7 C8A -162.3(18) . . . . ?
Sc1 Ni1 C6 C7 -19.4(18) . . . . ?
Sc1 N1 C1 C2 174.8(3) . . . . ?
Sc1 N1 C1 C7 -9.1(6) . . . . ?
Sc1 N1 C5 C4 -175.7(4) . . . . ?
Sc1 N1 C5 C15 10.3(5) . . . . ?
Sc1 N2 C15 C5 42.4(5) . . . . ?
Sc1 N2 C16 C17 79.8(4) . . . . ?
Sc1 N2 C30 C31 73.9(4) . . . . ?
Sc1 N3 C22 C17 31.3(7) . . . . ?
Sc1 N3 C22 C21 -150.5(4) . . . . ?
Sc1 N3 C23 P2 -29.8(5) . . . . ?
Sc1 N4 C36 C31 26.1(7) . . . . ?
Sc1 N4 C36 C35 -152.3(4) . . . . ?
Sc1 N4 C37 P1 -25.5(4) . . . . ?
Sc1 C6 C7 C1 4.6(6) . . . . ?
Sc1 C6 C7 C8 -178.2(9) . . . . ?
Sc1 C6 C7 C8A -179.5(9) . . . . ?
P1 Ni1 C6 Sc1 -86.47(14) . . . . ?
P1 Ni1 C6 C7 -105.9(18) . . . . ?
C38 P1 C41 C42 -176.3(14) . . . . ?
C38 P1 C41 C43 63.3(15) . . . . ?
C38 P1 C37 N4 -98.4(6) . . . . ?
C41 P1 C38 C39 165.0(12) . . . . ?
C41 P1 C38 C40 41.1(13) . . . . ?
C41 P1 C37 N4 156.3(7) . . . . ?
P2 Ni1 C6 Sc1 90.16(11) . . . . ?
P2 Ni1 C6 C7 70.7(19) . . . . ?
C24 P2 C27 C28 -72.0(15) . . . . ?
C24 P2 C27 C29 163.2(15) . . . . ?
C24 P2 C23 N3 171.4(8) . . . . ?
C27 P2 C24 C25 86.9(15) . . . . ?
C27 P2 C24 C26 -39.3(18) . . . . ?
C27 P2 C23 N3 -79.8(9) . . . . ?
N1 C1 C2 C3 2.1(8) . . . . ?
N1 C1 C7 C6 1.6(8) . . . . ?
N1 C1 C7 C8 -175.7(9) . . . . ?
N1 C1 C7 C8A -174.5(9) . . . . ?
N1 C5 C15 N2 -35.3(6) . . . . ?
N2 C16 C17 C18 118.4(5) . . . . ?
N2 C16 C17 C22 -60.3(6) . . . . ?
N2 C30 C31 C32 123.6(5) . . . . ?
N2 C30 C31 C36 -57.6(6) . . . . ?
C1 N1 C5 C4 1.9(8) . . . . ?
C1 N1 C5 C15 -172.0(4) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C1 C7 C8 C9 94.4(12) . . . . ?
C1 C7 C8 C13 -85.4(13) . . . . ?
C1 C7 C8A C9A 107.9(16) . . . . ?
C1 C7 C8A C13A -73.0(18) . . . . ?
C2 C1 C7 C6 177.4(5) . . . . ?
C2 C1 C7 C8 0.2(11) . . . . ?
C2 C1 C7 C8A 1.4(11) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C3 C4 C5 C15 173.0(5) . . . . ?
C4 C5 C15 N2 150.5(5) . . . . ?
C5 N1 C1 C2 -2.6(7) . . . . ?
C5 N1 C1 C7 173.4(4) . . . . ?
C6 C7 C8 C9 -83.0(13) . . . . ?
C6 C7 C8 C13 97.3(13) . . . . ?
C6 C7 C8A C9A -68.1(18) . . . . ?
C6 C7 C8A C13A 110.9(17) . . . . ?
C7 C1 C2 C3 -173.7(5) . . . . ?
C7 C8 C9 C10 179.7(12) . . . . ?
C7 C8 C13 C12 -179.8(9) . . . . ?
C7 C8A C9A C10A -177.9(15) . . . . ?
C7 C8A C13A C12A -179.8(13) . . . . ?
C8 C9 C10 C11 0.7(13) . . . . ?
C9 C8 C13 C12 0.4(15) . . . . ?
C9 C10 C11 C12 -0.7(13) . . . . ?
C9 C10 C11 C14 179.1(12) . . . . ?
C10 C11 C12 C13 0.5(14) . . . . ?
C11 C12 C13 C8 -0.4(17) . . . . ?
C13 C8 C9 C10 -0.6(12) . . . . ?
C14 C11 C12 C13 -179.3(10) . . . . ?
C15 N2 C16 C17 -162.4(4) . . . . ?
C15 N2 C30 C31 -47.7(6) . . . . ?
C16 N2 C15 C5 -73.1(5) . . . . ?
C16 N2 C30 C31 -168.8(4) . . . . ?
C16 C17 C18 C19 -179.5(5) . . . . ?
C16 C17 C22 N3 -1.6(8) . . . . ?
C16 C17 C22 C21 180.0(5) . . . . ?
C17 C18 C19 C20 -0.5(10) . . . . ?
C18 C17 C22 N3 179.7(5) . . . . ?
C18 C17 C22 C21 1.4(8) . . . . ?
C18 C19 C20 C21 1.1(10) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 N3 -179.0(5) . . . . ?
C20 C21 C22 C17 -0.7(8) . . . . ?
C22 N3 C23 P2 160.3(4) . . . . ?
C22 C17 C18 C19 -0.8(9) . . . . ?
C23 P2 C24 C25 -168.9(12) . . . . ?
C23 P2 C24 C26 64.9(15) . . . . ?
C23 P2 C27 C28 -178.1(12) . . . . ?
C23 P2 C27 C29 57.1(16) . . . . ?
C23 P2 C24A C25A -165.6(12) . . . . ?
C23 P2 C24A C26A 61.6(14) . . . . ?
C23 P2 C27A C28A -170.0(11) . . . . ?
C23 P2 C27A C29A 67.1(14) . . . . ?
C23 N3 C22 C17 -160.4(5) . . . . ?
C23 N3 C22 C21 17.9(7) . . . . ?
C30 N2 C15 C5 163.5(4) . . . . ?
C30 N2 C16 C17 -39.2(6) . . . . ?
C30 C31 C32 C33 179.0(5) . . . . ?
C30 C31 C36 N4 2.1(7) . . . . ?
C30 C31 C36 C35 -179.3(5) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C32 C31 C36 N4 -179.1(5) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
C32 C33 C34 C35 -0.7(9) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C34 C35 C36 N4 178.8(5) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C36 N4 C37 P1 166.3(3) . . . . ?
C36 C31 C32 C33 0.2(8) . . . . ?
C37 P1 C38 C39 61.4(11) . . . . ?
C37 P1 C38 C40 -62.5(10) . . . . ?
C37 P1 C41 C42 -76.9(16) . . . . ?
C37 P1 C41 C43 162.7(13) . . . . ?
C37 P1 C38A C39A 60.0(14) . . . . ?
C37 P1 C38A C40A -64.0(13) . . . . ?
C37 P1 C41A C42A -55.2(19) . . . . ?
C37 P1 C41A C43A -177.1(14) . . . . ?
C37 N4 C36 C31 -167.6(4) . . . . ?
C37 N4 C36 C35 13.9(6) . . . . ?
C8A C9A C10A C11A -4(2) . . . . ?
C9A C8A C13A C12A -1(2) . . . . ?
C9A C10A C11A C12A 3(2) . . . . ?
C9A C10A C11A C14A 179.4(17) . . . . ?
C10A C11A C12A C13A -1(2) . . . . ?
C11A C12A C13A C8A 0(2) . . . . ?
C13A C8A C9A C10A 3(2) . . . . ?
C14A C11A C12A C13A -177.3(14) . . . . ?
C24A P2 C23 N3 162.9(8) . . . . ?
C24A P2 C27A C28A -68.7(14) . . . . ?
C24A P2 C27A C29A 168.3(14) . . . . ?
C27A P2 C23 N3 -89.4(8) . . . . ?
C27A P2 C24A C25A 89.2(14) . . . . ?
C27A P2 C24A C26A -43.6(16) . . . . ?
C38A P1 C37 N4 -102.5(7) . . . . ?
C38A P1 C41A C42A -166.9(17) . . . . ?
C38A P1 C41A C43A 71.2(16) . . . . ?
C41A P1 C37 N4 150.7(9) . . . . ?
C41A P1 C38A C39A 166.1(14) . . . . ?
C41A P1 C38A C40A 42.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2320685'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H56 N5 Ni P2 Sc, 1.5(C4 H8 O)'
_chemical_formula_sum            'C48 H68 N5 Ni O1.50 P2 Sc'
_chemical_formula_weight         904.68
_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'
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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.142(14)
_cell_length_b                   10.213(12)
_cell_length_c                   23.78(3)
_cell_angle_alpha                77.96(3)
_cell_angle_beta                 79.02(4)
_cell_angle_gamma                81.49(5)
_cell_volume                     2349(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      2.642
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.6898.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1307
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            94236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.647
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7118
_reflns_number_total             10783
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10783
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.054
_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)+(0.0572P)²+5.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1748
_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. Restrained distances
 O2-C50 = O2-C47 = O2A-C50A = O2A-C47A = O1-C43 = O1-C46
 1.43 with sigma of 0.01
 C44-C43 = C45-C44 = C46-C45 = C48A-C47A = C49-C48 = C50-C49 = C50A-C49A =
 C49A-C48A = C48-C47
 1.54 with sigma of 0.01
 O1-C44 = O1-C45 = O2-C48 = O2-C49 = O2A-C48A = O2A-C49A
 2.426 with sigma of 0.02
 C43-C46 = C47-C50 = C50A-C47A
 2.336 with sigma of 0.02
 C47-C49 = C48-C50 = C50A-C48A = C47A-C49A = C43-C45 = C46-C44
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C43 \\sim C46 \\sim C44 \\sim C45 \\sim O2 \\sim C50 \\sim C47 \\sim
C49 \\sim C48 \\sim C47A \\sim O2A \\sim C50A \\sim C49A \\sim C48A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C44) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(O2A) \\sim Ueq,
Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O2A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(O2)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
 Fixed Sof: O1(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C37(H37), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B), C36(H36A,
 H36B), C50(H50A,H50B), C49(H49A,H49B), C48(H48A,H48B), C47(H47A,H47B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C50A(H50C,
 H50D), C47A(H47C,H47D), C49A(H49C,H49D), C48A(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C31(H31), C32(H32), C33(H33), C34(H34)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18801(5) 0.53927(5) 0.33828(2) 0.02967(14) Uani 1 1 d . . . . .
Sc1 Sc 0.35395(8) 0.56259(8) 0.23993(3) 0.02896(18) Uani 1 1 d . . . . .
P1 P 0.27252(11) 0.33460(11) 0.36304(5) 0.0329(2) Uani 1 1 d . . . . .
P2 P 0.00652(11) 0.59239(11) 0.30117(5) 0.0321(2) Uani 1 1 d . . . . .
N1 N 0.4917(3) 0.7282(3) 0.22713(15) 0.0337(8) Uani 1 1 d . . . . .
N5 N 0.3089(3) 0.6595(3) 0.31422(15) 0.0337(8) Uani 1 1 d . . . . .
N2 N 0.4909(4) 0.5764(4) 0.14922(15) 0.0349(8) Uani 1 1 d . . . . .
N4 N 0.4749(3) 0.3763(3) 0.26479(14) 0.0323(7) Uani 1 1 d . . . . .
N3 N 0.1822(3) 0.5613(4) 0.19603(14) 0.0337(8) Uani 1 1 d . . . . .
C1 C 0.4712(4) 0.8053(4) 0.26911(19) 0.0350(9) Uani 1 1 d . . . . .
C2 C 0.5402(5) 0.9187(5) 0.2594(2) 0.0443(11) Uani 1 1 d . . . . .
H2 H 0.523891 0.974870 0.286695 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6316(5) 0.9465(5) 0.2097(2) 0.0516(13) Uani 1 1 d . . . . .
H3 H 0.676365 1.022876 0.202816 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6582(5) 0.8619(5) 0.1693(2) 0.0494(12) Uani 1 1 d . . . . .
H4 H 0.722990 0.878062 0.136008 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5857(4) 0.7531(4) 0.18007(19) 0.0377(10) Uani 1 1 d . . . . .
C6 C 0.3739(4) 0.7543(4) 0.32034(18) 0.0332(9) Uani 1 1 d . . . . .
C7 C 0.3541(4) 0.8012(4) 0.37720(19) 0.0353(9) Uani 1 1 d . . . . .
C8 C 0.2313(5) 0.7914(5) 0.4139(2) 0.0465(11) Uani 1 1 d . . . . .
H8 H 0.160661 0.763707 0.401124 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2107(5) 0.8215(6) 0.4688(2) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.126190 0.814466 0.491943 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3122(5) 0.8619(5) 0.4906(2) 0.0467(11) Uani 1 1 d . . . . .
C11 C 0.4346(5) 0.8719(5) 0.4543(2) 0.0489(12) Uani 1 1 d . . . . .
H11 H 0.504897 0.899288 0.467472 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4566(5) 0.8424(5) 0.3988(2) 0.0428(11) Uani 1 1 d . . . . .
H12 H 0.540939 0.850223 0.375586 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2915(7) 0.8889(7) 0.5521(2) 0.0727(18) Uani 1 1 d . . . . .
H13A H 0.226194 0.966352 0.555594 0.109 Uiso 1 1 calc R U . . .
H13B H 0.375683 0.905534 0.560598 0.109 Uiso 1 1 calc R U . . .
H13C H 0.259372 0.812031 0.579164 0.109 Uiso 1 1 calc R U . . .
C14 C 0.6128(5) 0.6466(5) 0.1432(2) 0.0414(10) Uani 1 1 d . . . . .
H14A H 0.639036 0.687532 0.102705 0.050 Uiso 1 1 calc R U . . .
H14B H 0.687080 0.581590 0.154942 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5272(5) 0.4357(5) 0.13828(19) 0.0399(10) Uani 1 1 d . . . . .
H15A H 0.563718 0.438746 0.097301 0.048 Uiso 1 1 calc R U . . .
H15B H 0.445876 0.390778 0.146935 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6282(4) 0.3551(4) 0.17400(19) 0.0366(9) Uani 1 1 d . . . . .
C17 C 0.7530(5) 0.3051(5) 0.1454(2) 0.0482(12) Uani 1 1 d . . . . .
H17 H 0.769867 0.321725 0.104834 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8525(5) 0.2315(5) 0.1754(3) 0.0538(13) Uani 1 1 d . . . . .
H18 H 0.934618 0.198431 0.155576 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8270(5) 0.2090(5) 0.2346(2) 0.0478(12) Uani 1 1 d . . . . .
H19 H 0.894062 0.162509 0.255309 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7035(5) 0.2536(5) 0.2647(2) 0.0417(10) Uani 1 1 d . . . . .
H20 H 0.688526 0.233354 0.305193 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5997(4) 0.3287(4) 0.23569(18) 0.0323(9) Uani 1 1 d . . . . .
C22 C 0.4500(4) 0.3100(5) 0.32613(18) 0.0356(9) Uani 1 1 d . . . . .
H22A H 0.506983 0.343525 0.347171 0.043 Uiso 1 1 calc R U . . .
H22B H 0.477196 0.214157 0.328479 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3023(5) 0.2934(5) 0.4397(2) 0.0480(12) Uani 1 1 d . . . . .
H23 H 0.366333 0.211424 0.443352 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1777(9) 0.2646(10) 0.4840(3) 0.112(3) Uani 1 1 d . . . . .
H24A H 0.113140 0.343580 0.482205 0.168 Uiso 1 1 calc R U . . .
H24B H 0.201649 0.239939 0.522276 0.168 Uiso 1 1 calc R U . . .
H24C H 0.138933 0.191843 0.475733 0.168 Uiso 1 1 calc R U . . .
C25 C 0.3679(7) 0.4032(7) 0.4542(2) 0.0700(17) Uani 1 1 d . . . . .
H25A H 0.445935 0.422923 0.425326 0.105 Uiso 1 1 calc R U . . .
H25B H 0.394819 0.373462 0.491849 0.105 Uiso 1 1 calc R U . . .
H25C H 0.304576 0.482914 0.454774 0.105 Uiso 1 1 calc R U . . .
C26 C 0.2126(5) 0.1799(5) 0.3514(2) 0.0448(11) Uani 1 1 d . . . . .
H26 H 0.267906 0.102085 0.370172 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2351(6) 0.1751(6) 0.2863(3) 0.0612(15) Uani 1 1 d . . . . .
H27A H 0.180457 0.249123 0.266773 0.092 Uiso 1 1 calc R U . . .
H27B H 0.210219 0.091756 0.281211 0.092 Uiso 1 1 calc R U . . .
H27C H 0.328651 0.181529 0.270150 0.092 Uiso 1 1 calc R U . . .
C28 C 0.0660(6) 0.1638(6) 0.3772(3) 0.0675(17) Uani 1 1 d . . . . .
H28A H 0.052299 0.163126 0.418329 0.101 Uiso 1 1 calc R U . . .
H28B H 0.043814 0.080580 0.370693 0.101 Uiso 1 1 calc R U . . .
H28C H 0.008925 0.237599 0.358904 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4017(5) 0.6602(5) 0.1086(2) 0.0449(11) Uani 1 1 d . . . . .
H29A H 0.458106 0.694772 0.072266 0.054 Uiso 1 1 calc R U . . .
H29B H 0.356483 0.736908 0.125511 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2969(5) 0.5875(5) 0.09515(19) 0.0421(11) Uani 1 1 d . . . . .
C31 C 0.3052(6) 0.5684(6) 0.0382(2) 0.0591(15) Uani 1 1 d . . . . .
H31 H 0.377297 0.598107 0.010246 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2099(6) 0.5067(7) 0.0219(2) 0.0672(17) Uani 1 1 d . . . . .
H32 H 0.218098 0.493325 -0.016133 0.081 Uiso 1 1 calc R U . . .
C33 C 0.1034(6) 0.4659(7) 0.0632(2) 0.0660(16) Uani 1 1 d . . . . .
H33 H 0.037140 0.425767 0.052975 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0929(5) 0.4837(6) 0.1203(2) 0.0526(13) Uani 1 1 d . . . . .
H34 H 0.019064 0.455003 0.147470 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1890(5) 0.5431(5) 0.13860(19) 0.0384(10) Uani 1 1 d . . . . .
C36 C 0.0454(4) 0.5423(5) 0.22899(19) 0.0386(10) Uani 1 1 d . . . . .
H36A H 0.032883 0.447932 0.234333 0.046 Uiso 1 1 calc R U . . .
H36B H -0.019914 0.593379 0.205456 0.046 Uiso 1 1 calc R U . . .
C37 C -0.1479(4) 0.5091(5) 0.3324(2) 0.0394(10) Uani 1 1 d . . . . .
H37 H -0.125367 0.416348 0.325701 0.047 Uiso 1 1 calc R U . . .
C38 C -0.1821(6) 0.4973(6) 0.3981(2) 0.0603(15) Uani 1 1 d . . . . .
H38A H -0.101295 0.468402 0.414859 0.090 Uiso 1 1 calc R U . . .
H38B H -0.245690 0.432649 0.413641 0.090 Uiso 1 1 calc R U . . .
H38C H -0.221026 0.583352 0.407364 0.090 Uiso 1 1 calc R U . . .
C39 C -0.2711(5) 0.5647(6) 0.3036(3) 0.0602(15) Uani 1 1 d . . . . .
H39A H -0.306422 0.651038 0.313487 0.090 Uiso 1 1 calc R U . . .
H39B H -0.338989 0.503916 0.317008 0.090 Uiso 1 1 calc R U . . .
H39C H -0.245826 0.574383 0.262037 0.090 Uiso 1 1 calc R U . . .
C40 C -0.0581(5) 0.7733(5) 0.2817(2) 0.0434(11) Uani 1 1 d . . . . .
H40 H -0.133325 0.779010 0.260490 0.052 Uiso 1 1 calc R U . . .
C41 C -0.1118(6) 0.8357(5) 0.3357(3) 0.0631(15) Uani 1 1 d . . . . .
H41A H -0.180310 0.784792 0.360390 0.095 Uiso 1 1 calc R U . . .
H41B H -0.149882 0.927009 0.324112 0.095 Uiso 1 1 calc R U . . .
H41C H -0.039222 0.834423 0.356492 0.095 Uiso 1 1 calc R U . . .
C42 C 0.0510(6) 0.8526(5) 0.2412(3) 0.0672(17) Uani 1 1 d . . . . .
H42A H 0.125631 0.849583 0.261133 0.101 Uiso 1 1 calc R U . . .
H42B H 0.014153 0.944583 0.230120 0.101 Uiso 1 1 calc R U . . .
H42C H 0.081690 0.813444 0.206985 0.101 Uiso 1 1 calc R U . . .
O2 O 0.325(2) 0.161(2) 0.1276(8) 0.185(4) Uani 0.489(13) 1 d D U P A 1
C50 C 0.246(2) 0.077(3) 0.1094(13) 0.185(4) Uani 0.489(13) 1 d D U P A 1
H50A H 0.165999 0.129582 0.096035 0.221 Uiso 0.489(13) 1 calc R U P A 1
H50B H 0.216806 0.005595 0.141503 0.221 Uiso 0.489(13) 1 calc R U P A 1
C49 C 0.339(3) 0.016(2) 0.0588(12) 0.181(4) Uani 0.489(13) 1 d D U P A 1
H49A H 0.392935 -0.065979 0.073527 0.217 Uiso 0.489(13) 1 calc R U P A 1
H49B H 0.286886 -0.002344 0.031653 0.217 Uiso 0.489(13) 1 calc R U P A 1
C48 C 0.429(3) 0.131(3) 0.0299(9) 0.179(5) Uani 0.489(13) 1 d D U P A 1
H48A H 0.516299 0.095600 0.011093 0.215 Uiso 0.489(13) 1 calc R U P A 1
H48B H 0.385144 0.197229 0.001652 0.215 Uiso 0.489(13) 1 calc R U P A 1
C47 C 0.440(3) 0.189(3) 0.0831(12) 0.181(5) Uani 0.489(13) 1 d D U P A 1
H47A H 0.523004 0.149413 0.097709 0.217 Uiso 0.489(13) 1 calc R U P A 1
H47B H 0.443149 0.285943 0.071960 0.217 Uiso 0.489(13) 1 calc R U P A 1
O1 O 0.110(2) 1.045(3) -0.0451(10) 0.211(7) Uani 0.5 1 d D U P B -1
C43 C 0.096(3) 0.911(2) -0.0135(15) 0.206(7) Uani 0.5 1 d D U P B -1
H43A H 0.183919 0.865968 -0.005971 0.247 Uiso 0.5 1 calc R U P B -1
H43B H 0.060816 0.860564 -0.036473 0.247 Uiso 0.5 1 calc R U P B -1
C44 C -0.001(4) 0.916(3) 0.0449(12) 0.208(8) Uani 0.5 1 d D U P B -1
H44A H -0.066049 0.851479 0.051820 0.250 Uiso 0.5 1 calc R U P B -1
H44B H 0.048557 0.897969 0.077368 0.250 Uiso 0.5 1 calc R U P B -1
C45 C -0.071(3) 1.062(4) 0.0359(14) 0.205(8) Uani 0.5 1 d D U P B -1
H45A H -0.064639 1.104366 0.068098 0.246 Uiso 0.5 1 calc R U P B -1
H45B H -0.165247 1.062772 0.033672 0.246 Uiso 0.5 1 calc R U P B -1
C46 C 0.004(3) 1.137(2) -0.0219(15) 0.208(7) Uani 0.5 1 d D U P B -1
H46A H -0.057787 1.170307 -0.049404 0.249 Uiso 0.5 1 calc R U P B -1
H46B H 0.041749 1.213114 -0.014950 0.249 Uiso 0.5 1 calc R U P B -1
O2A O 0.305(2) 0.041(2) 0.1398(7) 0.186(4) Uani 0.511(13) 1 d D U P A 2
C50A C 0.255(3) 0.025(3) 0.0895(10) 0.181(5) Uani 0.511(13) 1 d D U P A 2
H50C H 0.158458 0.051114 0.094159 0.217 Uiso 0.511(13) 1 calc R U P A 2
H50D H 0.272378 -0.068467 0.085009 0.217 Uiso 0.511(13) 1 calc R U P A 2
C47A C 0.403(3) 0.135(3) 0.1242(9) 0.185(4) Uani 0.511(13) 1 d D U P A 2
H47C H 0.480082 0.101417 0.143564 0.221 Uiso 0.511(13) 1 calc R U P A 2
H47D H 0.363051 0.220269 0.135683 0.221 Uiso 0.511(13) 1 calc R U P A 2
C49A C 0.327(3) 0.115(3) 0.0347(8) 0.179(4) Uani 0.511(13) 1 d D U P A 2
H49C H 0.266542 0.193350 0.021128 0.215 Uiso 0.511(13) 1 calc R U P A 2
H49D H 0.359146 0.064828 0.003313 0.215 Uiso 0.511(13) 1 calc R U P A 2
C48A C 0.446(3) 0.155(4) 0.0575(10) 0.180(4) Uani 0.511(13) 1 d D U P A 2
H48C H 0.528681 0.098252 0.047290 0.216 Uiso 0.511(13) 1 calc R U P A 2
H48D H 0.459897 0.248457 0.041189 0.216 Uiso 0.511(13) 1 calc R U P A 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 Sc1 2.597(3) . ?
Ni1 P1 2.145(3) . ?
Ni1 P2 2.141(3) . ?
Ni1 N5 1.795(4) . ?
Sc1 N1 2.286(4) . ?
Sc1 N5 2.144(4) . ?
Sc1 N2 2.322(4) . ?
Sc1 N4 2.143(4) . ?
Sc1 N3 2.198(4) . ?
P1 C22 1.852(5) . ?
P1 C23 1.855(5) . ?
P1 C26 1.864(5) . ?
P2 C36 1.847(5) . ?
P2 C37 1.848(5) . ?
P2 C40 1.860(5) . ?
N1 C1 1.364(6) . ?
N1 C5 1.332(5) . ?
N5 C6 1.296(5) . ?
N2 C14 1.488(6) . ?
N2 C15 1.494(6) . ?
N2 C29 1.498(6) . ?
N4 C21 1.394(5) . ?
N4 C22 1.465(5) . ?
N3 C35 1.403(6) . ?
N3 C36 1.476(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.469(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C14 1.498(6) . ?
C6 C7 1.495(6) . ?
C7 C8 1.382(6) . ?
C7 C12 1.395(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(7) . ?
C10 C11 1.374(7) . ?
C10 C13 1.515(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.496(7) . ?
C16 C17 1.397(6) . ?
C16 C21 1.416(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.357(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9800 . ?
C23 C24 1.505(8) . ?
C23 C25 1.514(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.530(7) . ?
C26 C28 1.516(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.499(7) . ?
C30 C31 1.393(7) . ?
C30 C35 1.411(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9800 . ?
C37 C38 1.517(7) . ?
C37 C39 1.519(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.523(7) . ?
C40 C42 1.530(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O2 C50 1.439(10) . ?
O2 C47 1.436(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.560(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.551(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.538(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
O1 C43 1.427(10) . ?
O1 C46 1.425(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.547(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.542(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.548(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
O2A C50A 1.433(9) . ?
O2A C47A 1.427(9) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C49A 1.549(10) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.542(10) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C48A 1.555(10) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?

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 Sc1 90.68(6) . . ?
P2 Ni1 Sc1 96.26(10) . . ?
P2 Ni1 P1 122.87(6) . . ?
N5 Ni1 Sc1 54.82(12) . . ?
N5 Ni1 P1 115.09(14) . . ?
N5 Ni1 P2 114.88(14) . . ?
N1 Sc1 Ni1 113.59(11) . . ?
N1 Sc1 N2 70.31(14) . . ?
N5 Sc1 Ni1 43.20(11) . . ?
N5 Sc1 N1 70.39(14) . . ?
N5 Sc1 N2 140.65(14) . . ?
N5 Sc1 N3 115.52(14) . . ?
N2 Sc1 Ni1 175.71(9) . . ?
N4 Sc1 Ni1 94.11(11) . . ?
N4 Sc1 N1 106.07(16) . . ?
N4 Sc1 N5 106.57(15) . . ?
N4 Sc1 N2 86.30(14) . . ?
N4 Sc1 N3 118.78(15) . . ?
N3 Sc1 Ni1 88.36(13) . . ?
N3 Sc1 N1 128.41(14) . . ?
N3 Sc1 N2 87.70(16) . . ?
C22 P1 Ni1 110.21(15) . . ?
C22 P1 C23 98.7(2) . . ?
C22 P1 C26 99.0(2) . . ?
C23 P1 Ni1 112.93(17) . . ?
C23 P1 C26 104.4(2) . . ?
C26 P1 Ni1 127.27(18) . . ?
C36 P2 Ni1 106.41(16) . . ?
C36 P2 C37 100.1(2) . . ?
C36 P2 C40 101.5(2) . . ?
C37 P2 Ni1 122.32(17) . . ?
C37 P2 C40 103.8(2) . . ?
C40 P2 Ni1 119.18(17) . . ?
C1 N1 Sc1 117.3(3) . . ?
C5 N1 Sc1 122.4(3) . . ?
C5 N1 C1 120.3(4) . . ?
Ni1 N5 Sc1 81.98(15) . . ?
C6 N5 Ni1 154.2(3) . . ?
C6 N5 Sc1 123.7(3) . . ?
C14 N2 Sc1 114.4(3) . . ?
C14 N2 C15 111.9(3) . . ?
C14 N2 C29 107.7(3) . . ?
C15 N2 Sc1 106.8(2) . . ?
C15 N2 C29 112.4(4) . . ?
C29 N2 Sc1 103.4(3) . . ?
C21 N4 Sc1 127.5(3) . . ?
C21 N4 C22 112.3(3) . . ?
C22 N4 Sc1 117.3(3) . . ?
C35 N3 Sc1 126.6(3) . . ?
C35 N3 C36 109.7(3) . . ?
C36 N3 Sc1 121.8(3) . . ?
N1 C1 C2 119.1(4) . . ?
N1 C1 C6 112.5(4) . . ?
C2 C1 C6 128.3(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C14 114.0(4) . . ?
C4 C5 C14 123.5(4) . . ?
N5 C6 C1 115.3(4) . . ?
N5 C6 C7 121.0(4) . . ?
C1 C6 C7 123.6(4) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C12 116.6(4) . . ?
C12 C7 C6 124.0(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C13 121.8(5) . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 C13 121.4(5) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C5 111.0(4) . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C5 C14 H14A 109.4 . . ?
C5 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
N2 C15 C16 113.0(4) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 C21 119.8(4) . . ?
C21 C16 C15 121.5(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(5) . . ?
C21 C20 H20 119.0 . . ?
N4 C21 C16 120.4(4) . . ?
N4 C21 C20 123.3(4) . . ?
C20 C21 C16 116.4(4) . . ?
P1 C22 H22A 108.5 . . ?
P1 C22 H22B 108.5 . . ?
N4 C22 P1 115.0(3) . . ?
N4 C22 H22A 108.5 . . ?
N4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
P1 C23 H23 107.1 . . ?
C24 C23 P1 114.2(4) . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 109.7(5) . . ?
C25 C23 P1 111.2(4) . . ?
C25 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26 107.5 . . ?
C27 C26 P1 110.5(3) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 P1 114.4(4) . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 109.2(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 108.6 . . ?
N2 C29 H29B 108.6 . . ?
N2 C29 C30 114.8(4) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 C35 120.3(4) . . ?
C35 C30 C29 121.0(4) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.1(5) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C35 122.5(5) . . ?
C35 C34 H34 118.7 . . ?
N3 C35 C30 120.0(4) . . ?
C34 C35 N3 123.9(4) . . ?
C34 C35 C30 116.1(4) . . ?
P2 C36 H36A 108.2 . . ?
P2 C36 H36B 108.2 . . ?
N3 C36 P2 116.2(3) . . ?
N3 C36 H36A 108.2 . . ?
N3 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
P2 C37 H37 105.4 . . ?
C38 C37 P2 112.4(3) . . ?
C38 C37 H37 105.4 . . ?
C38 C37 C39 111.3(4) . . ?
C39 C37 P2 115.9(4) . . ?
C39 C37 H37 105.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 C40 H40 107.8 . . ?
C41 C40 P2 111.7(3) . . ?
C41 C40 H40 107.8 . . ?
C41 C40 C42 110.7(5) . . ?
C42 C40 P2 110.9(3) . . ?
C42 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 O2 C50 109.6(9) . . ?
O2 C50 H50A 110.6 . . ?
O2 C50 H50B 110.6 . . ?
O2 C50 C49 105.9(10) . . ?
H50A C50 H50B 108.7 . . ?
C49 C50 H50A 110.6 . . ?
C49 C50 H50B 110.6 . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C48 C49 C50 102.1(10) . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
C47 C48 C49 101.3(10) . . ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
O2 C47 C48 108.8(9) . . ?
O2 C47 H47A 109.9 . . ?
O2 C47 H47B 109.9 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C46 O1 C43 110.2(10) . . ?
O1 C43 H43A 109.7 . . ?
O1 C43 H43B 109.7 . . ?
O1 C43 C44 109.7(10) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 C43 102.9(9) . . ?
C45 C44 H44A 111.2 . . ?
C45 C44 H44B 111.2 . . ?
C44 C45 H45A 110.4 . . ?
C44 C45 H45B 110.4 . . ?
C44 C45 C46 106.5(8) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
O1 C46 C45 108.2(9) . . ?
O1 C46 H46A 110.1 . . ?
O1 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
C47A O2A C50A 110.7(9) . . ?
O2A C50A H50C 109.8 . . ?
O2A C50A H50D 109.8 . . ?
O2A C50A C49A 109.4(9) . . ?
H50C C50A H50D 108.2 . . ?
C49A C50A H50C 109.8 . . ?
C49A C50A H50D 109.8 . . ?
O2A C47A H47C 110.3 . . ?
O2A C47A H47D 110.3 . . ?
O2A C47A C48A 107.1(9) . . ?
H47C C47A H47D 108.6 . . ?
C48A C47A H47C 110.3 . . ?
C48A C47A H47D 110.3 . . ?
C50A C49A H49C 111.3 . . ?
C50A C49A H49D 111.3 . . ?
C50A C49A C48A 102.5(9) . . ?
H49C C49A H49D 109.2 . . ?
C48A C49A H49C 111.3 . . ?
C48A C49A H49D 111.3 . . ?
C47A C48A C49A 104.9(9) . . ?
C47A C48A H48C 110.8 . . ?
C47A C48A H48D 110.8 . . ?
C49A C48A H48C 110.8 . . ?
C49A C48A H48D 110.8 . . ?
H48C C48A H48D 108.8 . . ?

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 C22 N4 -41.6(3) . . . . ?
Ni1 P1 C23 C24 79.9(5) . . . . ?
Ni1 P1 C23 C25 -44.9(4) . . . . ?
Ni1 P1 C26 C27 67.3(4) . . . . ?
Ni1 P1 C26 C28 -56.5(5) . . . . ?
Ni1 P2 C36 N3 -36.9(4) . . . . ?
Ni1 P2 C37 C38 46.4(4) . . . . ?
Ni1 P2 C37 C39 175.9(3) . . . . ?
Ni1 P2 C40 C41 -69.7(4) . . . . ?
Ni1 P2 C40 C42 54.4(4) . . . . ?
Ni1 N5 C6 C1 -179.0(5) . . . . ?
Ni1 N5 C6 C7 4.1(10) . . . . ?
Sc1 Ni1 N5 C6 -174.4(8) . . . . ?
Sc1 N1 C1 C2 -171.5(3) . . . . ?
Sc1 N1 C1 C6 8.2(5) . . . . ?
Sc1 N1 C5 C4 172.6(4) . . . . ?
Sc1 N1 C5 C14 -12.3(5) . . . . ?
Sc1 N5 C6 C1 7.7(5) . . . . ?
Sc1 N5 C6 C7 -169.3(3) . . . . ?
Sc1 N2 C14 C5 -31.1(5) . . . . ?
Sc1 N2 C15 C16 -73.6(4) . . . . ?
Sc1 N2 C29 C30 -76.2(4) . . . . ?
Sc1 N4 C21 C16 -35.7(5) . . . . ?
Sc1 N4 C21 C20 144.2(4) . . . . ?
Sc1 N4 C22 P1 32.5(4) . . . . ?
Sc1 N3 C35 C30 -31.1(6) . . . . ?
Sc1 N3 C35 C34 149.7(4) . . . . ?
Sc1 N3 C36 P2 25.6(5) . . . . ?
P1 Ni1 N5 Sc1 71.71(13) . . . . ?
P1 Ni1 N5 C6 -102.7(7) . . . . ?
P2 Ni1 N5 Sc1 -79.64(13) . . . . ?
P2 Ni1 N5 C6 105.9(7) . . . . ?
N1 C1 C2 C3 -3.3(7) . . . . ?
N1 C1 C6 N5 -10.0(5) . . . . ?
N1 C1 C6 C7 166.8(4) . . . . ?
N1 C5 C14 N2 28.0(5) . . . . ?
N5 C6 C7 C8 -28.6(6) . . . . ?
N5 C6 C7 C12 144.7(5) . . . . ?
N2 C15 C16 C17 -118.7(4) . . . . ?
N2 C15 C16 C21 61.4(5) . . . . ?
N2 C29 C30 C31 -114.8(5) . . . . ?
N2 C29 C30 C35 67.3(6) . . . . ?
C1 N1 C5 C4 -5.1(7) . . . . ?
C1 N1 C5 C14 170.0(4) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C1 C6 C7 C8 154.7(4) . . . . ?
C1 C6 C7 C12 -32.0(7) . . . . ?
C2 C1 C6 N5 169.5(4) . . . . ?
C2 C1 C6 C7 -13.6(7) . . . . ?
C2 C3 C4 C5 2.6(8) . . . . ?
C3 C4 C5 N1 0.5(8) . . . . ?
C3 C4 C5 C14 -174.1(5) . . . . ?
C4 C5 C14 N2 -157.0(4) . . . . ?
C5 N1 C1 C2 6.4(6) . . . . ?
C5 N1 C1 C6 -174.0(4) . . . . ?
C6 C1 C2 C3 177.2(5) . . . . ?
C6 C7 C8 C9 174.2(5) . . . . ?
C6 C7 C12 C11 -173.5(4) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C7 C12 C11 -0.1(7) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C8 C9 C10 C13 -177.1(5) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
C13 C10 C11 C12 177.4(5) . . . . ?
C14 N2 C15 C16 52.3(5) . . . . ?
C14 N2 C29 C30 162.3(4) . . . . ?
C15 N2 C14 C5 -152.7(4) . . . . ?
C15 N2 C29 C30 38.6(5) . . . . ?
C15 C16 C17 C18 178.9(5) . . . . ?
C15 C16 C21 N4 0.9(6) . . . . ?
C15 C16 C21 C20 -179.0(4) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C16 C21 N4 -179.0(4) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C17 C18 C19 C20 2.3(8) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C19 C20 C21 N4 -179.3(4) . . . . ?
C19 C20 C21 C16 0.6(6) . . . . ?
C21 N4 C22 P1 -165.4(3) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
C22 P1 C23 C24 -163.7(5) . . . . ?
C22 P1 C23 C25 71.4(4) . . . . ?
C22 P1 C26 C27 -56.8(4) . . . . ?
C22 P1 C26 C28 179.4(4) . . . . ?
C22 N4 C21 C16 164.5(4) . . . . ?
C22 N4 C21 C20 -15.6(6) . . . . ?
C23 P1 C22 N4 -160.1(3) . . . . ?
C23 P1 C26 C27 -158.2(4) . . . . ?
C23 P1 C26 C28 78.0(5) . . . . ?
C26 P1 C22 N4 93.8(4) . . . . ?
C26 P1 C23 C24 -62.0(6) . . . . ?
C26 P1 C23 C25 173.1(4) . . . . ?
C29 N2 C14 C5 83.3(5) . . . . ?
C29 N2 C15 C16 173.7(3) . . . . ?
C29 C30 C31 C32 -177.6(6) . . . . ?
C29 C30 C35 N3 -3.0(7) . . . . ?
C29 C30 C35 C34 176.3(5) . . . . ?
C30 C31 C32 C33 1.2(10) . . . . ?
C31 C30 C35 N3 179.2(5) . . . . ?
C31 C30 C35 C34 -1.5(7) . . . . ?
C31 C32 C33 C34 -1.3(10) . . . . ?
C32 C33 C34 C35 -0.1(10) . . . . ?
C33 C34 C35 N3 -179.3(5) . . . . ?
C33 C34 C35 C30 1.5(8) . . . . ?
C35 N3 C36 P2 -169.1(3) . . . . ?
C35 C30 C31 C32 0.2(9) . . . . ?
C36 P2 C37 C38 163.2(4) . . . . ?
C36 P2 C37 C39 -67.2(4) . . . . ?
C36 P2 C40 C41 174.0(4) . . . . ?
C36 P2 C40 C42 -61.9(4) . . . . ?
C36 N3 C35 C30 164.5(4) . . . . ?
C36 N3 C35 C34 -14.7(6) . . . . ?
C37 P2 C36 N3 -165.1(3) . . . . ?
C37 P2 C40 C41 70.5(4) . . . . ?
C37 P2 C40 C42 -165.4(4) . . . . ?
C40 P2 C36 N3 88.4(4) . . . . ?
C40 P2 C37 C38 -92.2(4) . . . . ?
C40 P2 C37 C39 37.3(4) . . . . ?
O2 C50 C49 C48 -32(3) . . . . ?
C50 O2 C47 C48 5(3) . . . . ?
C50 C49 C48 C47 33(3) . . . . ?
C49 C48 C47 O2 -25(3) . . . . ?
C47 O2 C50 C49 17(3) . . . . ?
O1 C43 C44 C45 15(4) . . . . ?
C43 O1 C46 C45 10(4) . . . . ?
C43 C44 C45 C46 -8(4) . . . . ?
C44 C45 C46 O1 -1(4) . . . . ?
C46 O1 C43 C44 -16(4) . . . . ?
O2A C50A C49A C48A 13(3) . . . . ?
O2A C47A C48A C49A 23(3) . . . . ?
C50A O2A C47A C48A -16(3) . . . . ?
C50A C49A C48A C47A -21(3) . . . . ?
C47A O2A C50A C49A 1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2320683'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H118 N10 Ni2 O2 P4 Sc2, 4(C6 H6)'
_chemical_formula_sum            'C118 H142 N10 Ni2 O2 P4 Sc2'
_chemical_formula_weight         2063.63
_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'
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'
Sc Sc 0.2519 0.3716 '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                   28.918(6)
_cell_length_b                   11.542(2)
_cell_length_c                   36.001(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.45(3)
_cell_angle_gamma                90
_cell_volume                     11330(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7850
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.662
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.6341.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.200
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5597
_reflns_number_total             12844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         12844
_refine_ls_number_restraints     1761
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      0.951
_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)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1473
_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. Restrained distances
 C59-C58 = C58-C57 = C57-C56 = C56-C55 = C55-C54 = C59-C54
 1.39 with sigma of 0.01
 C52-C51 = C53-C52 = C53-C48 = C49-C48 = C50-C49 = C51-C50
 1.39 with sigma of 0.01
 C53A-C52A = C53A-C48A = C49A-C48A = C50A-C49A = C51A-C50A = C52A-C51A
 1.39 with sigma of 0.01
 C54-C56 \\sim C55-C57 \\sim C56-C58 \\sim C57-C59 \\sim C58-C54 \\sim C59-C55
 with sigma of 0.02
 Ni1-P1A \\sim Ni1-P1
 with sigma of 0.02
 Sc1-O1A \\sim Sc1-O1
 with sigma of 0.02
 C35-C34 \\sim C35-C34A
 with sigma of 0.02
 Sc1-N2 \\sim Sc1-N2A
 with sigma of 0.02
 Sc1-N1 \\sim Sc1-N1A
 with sigma of 0.02
3. Restrained planarity
 C54, C55, C56, C57, C58, C59
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C49A \\sim C48A
\\sim C53A \\sim C50A \\sim C52A \\sim C51A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C54A \\sim C55A
\\sim C56A \\sim C57A \\sim C58A \\sim C59A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N1 \\sim N3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C19 \\sim C20
\\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C29 \\sim N1A
\\sim N3A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C19A \\sim
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim
C29A \\sim N2 \\sim C34 \\sim N2A \\sim C34A \\sim O1 \\sim C6 \\sim C7 \\sim
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18 \\sim C27 \\sim C32 \\sim O1A \\sim C6A \\sim C7A \\sim
C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A
\\sim C16A \\sim C17A \\sim C18A \\sim C27A \\sim C32A \\sim P1 \\sim C28 \\sim
C31 \\sim P1A \\sim C31A \\sim C30 \\sim C33 \\sim C30A \\sim C33A \\sim Sc1
\\sim Ni1 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Same fragment restrains
{P1A, O1A, N1A, N2A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A,
C24A, C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A} sigma for
1-2: 0.02, 1-3: 0.04
as in
{P1, O1, N1, N2, N3, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29,
C30, C31, C32, C33, C34}
{C48A, C49A, C50A, C51A, C52A, C53A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C48, C49, C50, C51, C52, C53}
{C54A, C55A, C56A, C57A, C58A, C59A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C54, C55, C56, C57, C58, C59}
6. Others
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=
 Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=1-FVAR(1)
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=FVAR(1)
 Sof(P1A)=Sof(O1A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(C22A)=Sof(H22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(P1)=Sof(O1)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(2)
 Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=1-FVAR(3)
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C28(H28), C31(H31), C28A(H28A), C31A(H31A)
7.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C19(H19A,H19B), C20(H20A,H20B), C27(H27A,H27B), C34(H34A,
 H34B), C19A(H19C,H19D), C20A(H20C,H20D), C27A(H27C,H27D), C34A(H34C,H34D)
7.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C2(H2), C3(H3), C4(H4), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C2A(H2A), C3A(H3A), C4A(H4A),
  C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A), C59A(H59A),
 C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A)
7.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.58451(2) 0.60190(3) 0.28870(2) 0.07102(17) Uani 1 1 d D . . . .
Sc1 Sc 0.65074(2) 0.67615(5) 0.36927(2) 0.0628(2) Uani 1 1 d D U . . .
P2 P 0.59112(3) 0.43992(7) 0.32142(2) 0.0603(2) Uani 1 1 d . . . . .
N4 N 0.61563(9) 0.5449(2) 0.39225(7) 0.0590(7) Uani 1 1 d . . . . .
N5 N 0.52050(10) 0.6067(2) 0.25821(8) 0.0810(10) Uani 1 1 d . . . . .
C35 C 0.57924(13) 0.6384(3) 0.43534(12) 0.0755(10) Uani 1 1 d D U . . .
C36 C 0.56573(15) 0.6380(4) 0.46904(16) 0.1052(14) Uani 1 1 d . . . . .
H36 H 0.551106 0.703378 0.475383 0.126 Uiso 1 1 calc R U . . .
C37 C 0.57370(18) 0.5421(5) 0.49309(15) 0.1156(16) Uani 1 1 d . . . . .
H37 H 0.563709 0.542309 0.515112 0.139 Uiso 1 1 calc R U . . .
C38 C 0.59615(17) 0.4474(4) 0.48466(13) 0.0992(13) Uani 1 1 d . . . . .
H38 H 0.601953 0.383277 0.501239 0.119 Uiso 1 1 calc R U . . .
C39 C 0.61038(13) 0.4452(3) 0.45184(10) 0.0717(10) Uani 1 1 d . . . . .
H39 H 0.625564 0.379246 0.446543 0.086 Uiso 1 1 calc R U . . .
C40 C 0.60251(11) 0.5410(3) 0.42591(9) 0.0610(8) Uani 1 1 d . . . . .
C41 C 0.62195(12) 0.4328(2) 0.37530(8) 0.0594(8) Uani 1 1 d . . . . .
H41A H 0.607681 0.371448 0.386410 0.071 Uiso 1 1 calc R U . . .
H41B H 0.656564 0.416326 0.381257 0.071 Uiso 1 1 calc R U . . .
C42 C 0.53035(12) 0.3766(3) 0.31625(10) 0.0677(9) Uani 1 1 d . . . . .
H42 H 0.511502 0.377486 0.288029 0.081 Uiso 1 1 calc R U . . .
C43 C 0.53004(14) 0.2498(3) 0.33000(11) 0.0965(12) Uani 1 1 d . . . . .
H43A H 0.546765 0.201519 0.316832 0.145 Uiso 1 1 calc R U . . .
H43B H 0.496784 0.223771 0.323768 0.145 Uiso 1 1 calc R U . . .
H43C H 0.546378 0.245301 0.357949 0.145 Uiso 1 1 calc R U . . .
C44 C 0.50236(13) 0.4538(3) 0.33623(11) 0.0884(11) Uani 1 1 d . . . . .
H44A H 0.518832 0.453301 0.364202 0.133 Uiso 1 1 calc R U . . .
H44B H 0.469601 0.424773 0.330489 0.133 Uiso 1 1 calc R U . . .
H44C H 0.501116 0.531570 0.326501 0.133 Uiso 1 1 calc R U . . .
C45 C 0.62230(13) 0.3222(3) 0.30386(9) 0.0703(9) Uani 1 1 d . . . . .
H45 H 0.624934 0.255358 0.321252 0.084 Uiso 1 1 calc R U . . .
C46 C 0.67456(14) 0.3585(3) 0.30705(11) 0.0936(12) Uani 1 1 d . . . . .
H46A H 0.673171 0.425271 0.290798 0.140 Uiso 1 1 calc R U . . .
H46B H 0.690371 0.296002 0.298405 0.140 Uiso 1 1 calc R U . . .
H46C H 0.692816 0.377075 0.333948 0.140 Uiso 1 1 calc R U . . .
C47 C 0.59284(15) 0.2832(3) 0.26146(10) 0.0992(13) Uani 1 1 d . . . . .
H47A H 0.560935 0.257185 0.260505 0.149 Uiso 1 1 calc R U . . .
H47B H 0.609837 0.221083 0.253828 0.149 Uiso 1 1 calc R U . . .
H47C H 0.589458 0.347263 0.243730 0.149 Uiso 1 1 calc R U . . .
P1 P 0.6362(3) 0.7147(6) 0.2690(3) 0.0750(17) Uani 0.445(6) 1 d D U P A 1
O1 O 0.7123(4) 0.5891(14) 0.3745(6) 0.062(2) Uani 0.445(6) 1 d D U P A 1
N1 N 0.7117(5) 0.748(2) 0.4222(6) 0.057(2) Uani 0.445(6) 1 d D U P A 1
N2 N 0.6165(5) 0.8082(11) 0.4043(4) 0.070(2) Uani 0.445(6) 1 d D U P A 1
N3 N 0.6646(5) 0.8254(10) 0.3382(4) 0.069(3) Uani 0.445(6) 1 d D U P A 1
C1 C 0.7572(6) 0.728(2) 0.4221(7) 0.059(2) Uani 0.445(6) 1 d D U P A 1
C2 C 0.7973(6) 0.7927(18) 0.4455(5) 0.064(3) Uani 0.445(6) 1 d D U P A 1
H2 H 0.828757 0.777790 0.445259 0.077 Uiso 0.445(6) 1 calc R U P A 1
C3 C 0.7890(6) 0.8776(17) 0.4688(5) 0.066(3) Uani 0.445(6) 1 d D U P A 1
H3 H 0.815283 0.920597 0.484869 0.079 Uiso 0.445(6) 1 calc R U P A 1
C4 C 0.7425(5) 0.9008(15) 0.4689(5) 0.061(3) Uani 0.445(6) 1 d D U P A 1
H4 H 0.736821 0.960107 0.484253 0.074 Uiso 0.445(6) 1 calc R U P A 1
C5 C 0.7041(5) 0.8329(19) 0.4452(7) 0.059(3) Uani 0.445(6) 1 d D U P A 1
C6 C 0.7596(5) 0.6252(13) 0.3956(4) 0.0668(19) Uani 0.445(6) 1 d D U P A 1
C7 C 0.7869(6) 0.532(2) 0.4260(9) 0.070(2) Uani 0.445(6) 1 d D U P A 1
C8 C 0.7629(6) 0.4445(18) 0.4371(7) 0.072(3) Uani 0.445(6) 1 d D U P A 1
H8 H 0.728939 0.438924 0.426391 0.087 Uiso 0.445(6) 1 calc R U P A 1
C9 C 0.7894(4) 0.3628(13) 0.4647(5) 0.080(3) Uani 0.445(6) 1 d D U P A 1
H9 H 0.773364 0.302509 0.472482 0.096 Uiso 0.445(6) 1 calc R U P A 1
C10 C 0.8391(4) 0.3728(11) 0.4801(4) 0.083(3) Uani 0.445(6) 1 d D U P A 1
H10 H 0.857014 0.319702 0.498736 0.100 Uiso 0.445(6) 1 calc R U P A 1
C11 C 0.8630(5) 0.4618(11) 0.4680(4) 0.093(3) Uani 0.445(6) 1 d D U P A 1
H11 H 0.896945 0.467237 0.478836 0.111 Uiso 0.445(6) 1 calc R U P A 1
C12 C 0.8377(6) 0.5428(12) 0.4403(5) 0.088(3) Uani 0.445(6) 1 d D U P A 1
H12 H 0.853791 0.601254 0.431647 0.106 Uiso 0.445(6) 1 calc R U P A 1
C13 C 0.7922(7) 0.6458(12) 0.3703(5) 0.087(2) Uani 0.445(6) 1 d D U P A 1
C14 C 0.8120(5) 0.7519(12) 0.3658(4) 0.097(3) Uani 0.445(6) 1 d D U P A 1
H14 H 0.806938 0.816700 0.379287 0.116 Uiso 0.445(6) 1 calc R U P A 1
C15 C 0.8402(5) 0.7609(12) 0.3403(4) 0.114(3) Uani 0.445(6) 1 d D U P A 1
H15 H 0.854682 0.830993 0.337690 0.137 Uiso 0.445(6) 1 calc R U P A 1
C16 C 0.8458(5) 0.6696(12) 0.3205(4) 0.119(3) Uani 0.445(6) 1 d D U P A 1
H16 H 0.862118 0.678779 0.302371 0.143 Uiso 0.445(6) 1 calc R U P A 1
C17 C 0.8287(5) 0.5608(11) 0.3250(4) 0.117(3) Uani 0.445(6) 1 d D U P A 1
H17 H 0.833322 0.497901 0.310514 0.140 Uiso 0.445(6) 1 calc R U P A 1
C18 C 0.8040(5) 0.5489(12) 0.3523(3) 0.101(3) Uani 0.445(6) 1 d D U P A 1
H18 H 0.795444 0.475484 0.358471 0.121 Uiso 0.445(6) 1 calc R U P A 1
C19 C 0.6520(5) 0.8434(13) 0.4432(4) 0.064(3) Uani 0.445(6) 1 d D U P A 1
H19A H 0.645558 0.923176 0.448408 0.077 Uiso 0.445(6) 1 calc R U P A 1
H19B H 0.646838 0.795554 0.463584 0.077 Uiso 0.445(6) 1 calc R U P A 1
C20 C 0.6035(5) 0.9121(12) 0.3773(4) 0.077(3) Uani 0.445(6) 1 d D U P A 1
H20A H 0.584626 0.885741 0.351055 0.092 Uiso 0.445(6) 1 calc R U P A 1
H20B H 0.582466 0.962639 0.386225 0.092 Uiso 0.445(6) 1 calc R U P A 1
C21 C 0.6454(5) 0.9801(10) 0.3750(4) 0.075(3) Uani 0.445(6) 1 d D U P A 1
C22 C 0.6558(4) 1.0885(10) 0.3930(3) 0.080(2) Uani 0.445(6) 1 d D U P A 1
H22 H 0.636403 1.117581 0.406869 0.096 Uiso 0.445(6) 1 calc R U P A 1
C23 C 0.6948(5) 1.1524(11) 0.3904(4) 0.082(3) Uani 0.445(6) 1 d D U P A 1
H23 H 0.702948 1.221604 0.404275 0.098 Uiso 0.445(6) 1 calc R U P A 1
C24 C 0.7221(4) 1.1160(10) 0.3674(3) 0.089(3) Uani 0.445(6) 1 d D U P A 1
H24 H 0.746514 1.163569 0.364330 0.107 Uiso 0.445(6) 1 calc R U P A 1
C25 C 0.7130(5) 1.0067(9) 0.3486(4) 0.081(3) Uani 0.445(6) 1 d D U P A 1
H25 H 0.731639 0.981071 0.333595 0.097 Uiso 0.445(6) 1 calc R U P A 1
C26 C 0.6750(5) 0.9371(10) 0.3533(4) 0.072(2) Uani 0.445(6) 1 d D U P A 1
C27 C 0.6838(4) 0.7960(10) 0.3063(3) 0.075(3) Uani 0.445(6) 1 d D U P A 1
H27A H 0.713304 0.749461 0.316433 0.090 Uiso 0.445(6) 1 calc R U P A 1
H27B H 0.691863 0.866042 0.294834 0.090 Uiso 0.445(6) 1 calc R U P A 1
C28 C 0.6047(6) 0.8313(12) 0.2351(4) 0.091(3) Uani 0.445(6) 1 d D U P A 1
H28 H 0.629642 0.873067 0.227495 0.109 Uiso 0.445(6) 1 calc R U P A 1
C29 C 0.5809(8) 0.9185(18) 0.2552(6) 0.109(6) Uani 0.445(6) 1 d D U P A 1
H29A H 0.557425 0.879468 0.264340 0.164 Uiso 0.445(6) 1 calc R U P A 1
H29B H 0.564767 0.977838 0.236795 0.164 Uiso 0.445(6) 1 calc R U P A 1
H29C H 0.605778 0.952948 0.277219 0.164 Uiso 0.445(6) 1 calc R U P A 1
C30 C 0.5662(7) 0.7865(19) 0.1968(5) 0.115(6) Uani 0.445(6) 1 d D U P A 1
H30A H 0.580918 0.729596 0.184827 0.173 Uiso 0.445(6) 1 calc R U P A 1
H30B H 0.554347 0.849991 0.178906 0.173 Uiso 0.445(6) 1 calc R U P A 1
H30C H 0.539290 0.752142 0.202845 0.173 Uiso 0.445(6) 1 calc R U P A 1
C31 C 0.6774(5) 0.6389(11) 0.2461(4) 0.100(3) Uani 0.445(6) 1 d D U P A 1
H31 H 0.700447 0.594015 0.267379 0.120 Uiso 0.445(6) 1 calc R U P A 1
C32 C 0.7093(5) 0.7200(13) 0.2305(5) 0.123(4) Uani 0.445(6) 1 d D U P A 1
H32A H 0.689512 0.753992 0.206068 0.184 Uiso 0.445(6) 1 calc R U P A 1
H32B H 0.735413 0.676123 0.226362 0.184 Uiso 0.445(6) 1 calc R U P A 1
H32C H 0.722960 0.780060 0.249431 0.184 Uiso 0.445(6) 1 calc R U P A 1
C33 C 0.6508(6) 0.5523(15) 0.2157(6) 0.122(5) Uani 0.445(6) 1 d D U P A 1
H33A H 0.629197 0.507506 0.225358 0.183 Uiso 0.445(6) 1 calc R U P A 1
H33B H 0.674060 0.501736 0.210188 0.183 Uiso 0.445(6) 1 calc R U P A 1
H33C H 0.632005 0.591805 0.192031 0.183 Uiso 0.445(6) 1 calc R U P A 1
C34 C 0.5739(6) 0.7504(13) 0.4114(5) 0.081(3) Uani 0.445(6) 1 d D U P A 1
H34A H 0.549868 0.735032 0.385763 0.097 Uiso 0.445(6) 1 calc R U P A 1
H34B H 0.559431 0.807380 0.424046 0.097 Uiso 0.445(6) 1 calc R U P A 1
P1A P 0.6225(2) 0.7406(5) 0.2711(2) 0.0773(14) Uani 0.555(6) 1 d D U P A 2
O1A O 0.7129(3) 0.6020(12) 0.3734(5) 0.064(2) Uani 0.555(6) 1 d D U P A 2
N1A N 0.7082(4) 0.7489(18) 0.4234(4) 0.057(2) Uani 0.555(6) 1 d D U P A 2
N2A N 0.6112(4) 0.7942(8) 0.4062(3) 0.0665(19) Uani 0.555(6) 1 d D U P A 2
N3A N 0.6519(4) 0.8447(8) 0.3420(3) 0.071(2) Uani 0.555(6) 1 d D U P A 2
C1A C 0.7549(5) 0.7287(17) 0.4259(5) 0.061(2) Uani 0.555(6) 1 d D U P A 2
C2A C 0.7925(5) 0.7906(14) 0.4539(4) 0.064(3) Uani 0.555(6) 1 d D U P A 2
H2A H 0.825148 0.776152 0.456821 0.076 Uiso 0.555(6) 1 calc R U P A 2
C3A C 0.7805(5) 0.8726(13) 0.4768(4) 0.066(3) Uani 0.555(6) 1 d D U P A 2
H3A H 0.805301 0.917284 0.493897 0.079 Uiso 0.555(6) 1 calc R U P A 2
C4A C 0.7328(4) 0.8901(12) 0.4750(4) 0.063(3) Uani 0.555(6) 1 d D U P A 2
H4A H 0.724813 0.943346 0.491264 0.075 Uiso 0.555(6) 1 calc R U P A 2
C5A C 0.6969(4) 0.8241(15) 0.4476(5) 0.057(2) Uani 0.555(6) 1 d D U P A 2
C6A C 0.7605(4) 0.6290(10) 0.3987(3) 0.0651(16) Uani 0.555(6) 1 d D U P A 2
C7A C 0.7843(5) 0.5263(18) 0.4262(7) 0.0693(18) Uani 0.555(6) 1 d D U P A 2
C8A C 0.7532(5) 0.4536(14) 0.4377(6) 0.072(3) Uani 0.555(6) 1 d D U P A 2
H8A H 0.719408 0.463016 0.426497 0.086 Uiso 0.555(6) 1 calc R U P A 2
C9A C 0.7714(3) 0.3673(10) 0.4656(4) 0.083(3) Uani 0.555(6) 1 d D U P A 2
H9A H 0.749636 0.318312 0.472036 0.099 Uiso 0.555(6) 1 calc R U P A 2
C10A C 0.8207(4) 0.3530(9) 0.4839(3) 0.088(3) Uani 0.555(6) 1 d D U P A 2
H10A H 0.832393 0.295164 0.502653 0.106 Uiso 0.555(6) 1 calc R U P A 2
C11A C 0.8526(4) 0.4239(9) 0.4744(3) 0.092(3) Uani 0.555(6) 1 d D U P A 2
H11A H 0.886195 0.414855 0.486600 0.110 Uiso 0.555(6) 1 calc R U P A 2
C12A C 0.8344(5) 0.5112(9) 0.4460(4) 0.085(2) Uani 0.555(6) 1 d D U P A 2
H12A H 0.856509 0.560553 0.440173 0.102 Uiso 0.555(6) 1 calc R U P A 2
C13A C 0.7856(6) 0.6657(10) 0.3691(4) 0.088(2) Uani 0.555(6) 1 d D U P A 2
C14A C 0.7956(4) 0.7806(10) 0.3627(3) 0.100(2) Uani 0.555(6) 1 d D U P A 2
H14A H 0.790236 0.839044 0.378614 0.120 Uiso 0.555(6) 1 calc R U P A 2
C15A C 0.8140(4) 0.8081(10) 0.3319(3) 0.121(3) Uani 0.555(6) 1 d D U P A 2
H15A H 0.822584 0.884286 0.328809 0.146 Uiso 0.555(6) 1 calc R U P A 2
C16A C 0.8193(4) 0.7282(10) 0.3077(3) 0.124(3) Uani 0.555(6) 1 d D U P A 2
H16A H 0.831888 0.749526 0.288100 0.149 Uiso 0.555(6) 1 calc R U P A 2
C17A C 0.8069(4) 0.6136(10) 0.3102(3) 0.125(3) Uani 0.555(6) 1 d D U P A 2
H17A H 0.810256 0.558079 0.292600 0.150 Uiso 0.555(6) 1 calc R U P A 2
C18A C 0.7887(4) 0.5850(10) 0.3413(3) 0.104(2) Uani 0.555(6) 1 d D U P A 2
H18A H 0.778434 0.509440 0.342993 0.124 Uiso 0.555(6) 1 calc R U P A 2
C19A C 0.6445(4) 0.8211(10) 0.4467(3) 0.061(2) Uani 0.555(6) 1 d D U P A 2
H19C H 0.640809 0.762667 0.464900 0.074 Uiso 0.555(6) 1 calc R U P A 2
H19D H 0.635713 0.895604 0.454975 0.074 Uiso 0.555(6) 1 calc R U P A 2
C20A C 0.5919(4) 0.9082(9) 0.3859(3) 0.077(2) Uani 0.555(6) 1 d D U P A 2
H20C H 0.570340 0.892979 0.359235 0.093 Uiso 0.555(6) 1 calc R U P A 2
H20D H 0.572826 0.946974 0.399864 0.093 Uiso 0.555(6) 1 calc R U P A 2
C21A C 0.6321(4) 0.9845(8) 0.3846(3) 0.071(2) Uani 0.555(6) 1 d D U P A 2
C22A C 0.6421(3) 1.0872(7) 0.4061(3) 0.078(2) Uani 0.555(6) 1 d D U P A 2
H22A H 0.622621 1.108482 0.420934 0.093 Uiso 0.555(6) 1 calc R U P A 2
C23A C 0.6803(3) 1.1579(7) 0.4056(3) 0.083(2) Uani 0.555(6) 1 d D U P A 2
H23A H 0.686589 1.225236 0.420691 0.100 Uiso 0.555(6) 1 calc R U P A 2
C24A C 0.7100(4) 1.1306(8) 0.3829(3) 0.078(3) Uani 0.555(6) 1 d D U P A 2
H24A H 0.735350 1.179546 0.382385 0.093 Uiso 0.555(6) 1 calc R U P A 2
C25A C 0.7003(4) 1.0266(7) 0.3609(3) 0.075(2) Uani 0.555(6) 1 d D U P A 2
H25A H 0.719214 1.007615 0.345315 0.090 Uiso 0.555(6) 1 calc R U P A 2
C26A C 0.6623(4) 0.9506(8) 0.3622(3) 0.071(2) Uani 0.555(6) 1 d D U P A 2
C27A C 0.6689(3) 0.8289(8) 0.3086(3) 0.078(2) Uani 0.555(6) 1 d D U P A 2
H27C H 0.700327 0.789677 0.316872 0.093 Uiso 0.555(6) 1 calc R U P A 2
H27D H 0.672741 0.903533 0.297563 0.093 Uiso 0.555(6) 1 calc R U P A 2
C28A C 0.5874(5) 0.8617(9) 0.2406(3) 0.088(4) Uani 0.555(6) 1 d D . P A 2
H28A H 0.610671 0.911988 0.233803 0.106 Uiso 0.555(6) 1 calc R U P A 2
C29A C 0.5623(6) 0.9338(14) 0.2642(5) 0.117(5) Uani 0.555(6) 1 d D U P A 2
H29D H 0.544855 0.996968 0.248320 0.175 Uiso 0.555(6) 1 calc R U P A 2
H29E H 0.586640 0.963719 0.287441 0.175 Uiso 0.555(6) 1 calc R U P A 2
H29F H 0.539731 0.885830 0.271681 0.175 Uiso 0.555(6) 1 calc R U P A 2
C30A C 0.5486(6) 0.8200(14) 0.2017(4) 0.116(5) Uani 0.555(6) 1 d D U P A 2
H30D H 0.528665 0.760751 0.207350 0.174 Uiso 0.555(6) 1 calc R U P A 2
H30E H 0.564913 0.789459 0.184522 0.174 Uiso 0.555(6) 1 calc R U P A 2
H30F H 0.528290 0.884148 0.189053 0.174 Uiso 0.555(6) 1 calc R U P A 2
C31A C 0.6589(4) 0.6761(9) 0.2421(3) 0.098(3) Uani 0.555(6) 1 d D U P A 2
H31A H 0.685799 0.634392 0.261424 0.118 Uiso 0.555(6) 1 calc R U P A 2
C32A C 0.6841(4) 0.7657(11) 0.2235(4) 0.133(4) Uani 0.555(6) 1 d D U P A 2
H32D H 0.698459 0.726930 0.206413 0.199 Uiso 0.555(6) 1 calc R U P A 2
H32E H 0.709226 0.805238 0.243926 0.199 Uiso 0.555(6) 1 calc R U P A 2
H32F H 0.660260 0.820823 0.208566 0.199 Uiso 0.555(6) 1 calc R U P A 2
C33A C 0.6309(5) 0.5844(12) 0.2133(5) 0.127(4) Uani 0.555(6) 1 d D U P A 2
H33D H 0.606143 0.620689 0.191741 0.190 Uiso 0.555(6) 1 calc R U P A 2
H33E H 0.615733 0.531807 0.226423 0.190 Uiso 0.555(6) 1 calc R U P A 2
H33F H 0.653123 0.542434 0.203519 0.190 Uiso 0.555(6) 1 calc R U P A 2
C34A C 0.5656(4) 0.7358(11) 0.4070(4) 0.078(2) Uani 0.555(6) 1 d D U P A 2
H34C H 0.545132 0.790503 0.414866 0.093 Uiso 0.555(6) 1 calc R U P A 2
H34D H 0.547183 0.706970 0.380933 0.093 Uiso 0.555(6) 1 calc R U P A 2
C48 C 0.4280(6) 0.5709(17) 0.4033(6) 0.131(3) Uani 0.48(2) 1 d D U P B 1
H48 H 0.454279 0.520983 0.406549 0.158 Uiso 0.48(2) 1 calc R U P B 1
C49 C 0.3839(7) 0.5308(13) 0.4045(6) 0.134(3) Uani 0.48(2) 1 d D U P B 1
H49 H 0.380701 0.454244 0.411304 0.160 Uiso 0.48(2) 1 calc R U P B 1
C50 C 0.3443(6) 0.6052(14) 0.3954(6) 0.141(3) Uani 0.48(2) 1 d D U P B 1
H50 H 0.313659 0.574472 0.392898 0.169 Uiso 0.48(2) 1 calc R U P B 1
C51 C 0.3477(5) 0.7231(14) 0.3898(6) 0.138(3) Uani 0.48(2) 1 d D U P B 1
H51 H 0.321040 0.772546 0.385369 0.165 Uiso 0.48(2) 1 calc R U P B 1
C52 C 0.3931(6) 0.7624(15) 0.3912(6) 0.138(3) Uani 0.48(2) 1 d D U P B 1
H52 H 0.397741 0.841021 0.388042 0.165 Uiso 0.48(2) 1 calc R U P B 1
C53 C 0.4320(6) 0.6872(18) 0.3972(6) 0.135(3) Uani 0.48(2) 1 d D U P B 1
H53 H 0.461928 0.716329 0.397107 0.161 Uiso 0.48(2) 1 calc R U P B 1
C54 C 0.4695(5) 0.1856(13) 0.4122(4) 0.196(3) Uani 0.461(5) 1 d D U P C 1
H54 H 0.458295 0.222537 0.387912 0.235 Uiso 0.461(5) 1 calc R U P C 1
C55 C 0.4967(5) 0.2458(10) 0.4450(5) 0.182(3) Uani 0.461(5) 1 d D U P C 1
H55 H 0.504426 0.323144 0.442852 0.218 Uiso 0.461(5) 1 calc R U P C 1
C56 C 0.5125(4) 0.1924(11) 0.4809(4) 0.179(3) Uani 0.461(5) 1 d D U P C 1
H56 H 0.529981 0.234055 0.503352 0.215 Uiso 0.461(5) 1 calc R U P C 1
C57 C 0.5027(4) 0.0785(12) 0.4838(4) 0.177(4) Uani 0.461(5) 1 d D U P C 1
H57 H 0.511253 0.043375 0.508414 0.212 Uiso 0.461(5) 1 calc R U P C 1
C58 C 0.4804(5) 0.0153(9) 0.4507(5) 0.183(4) Uani 0.461(5) 1 d D U P C 1
H58 H 0.479765 -0.065134 0.452130 0.220 Uiso 0.461(5) 1 calc R U P C 1
C59 C 0.4587(5) 0.0702(13) 0.4152(4) 0.195(3) Uani 0.461(5) 1 d D U P C 1
H59 H 0.437367 0.030665 0.393830 0.234 Uiso 0.461(5) 1 calc R U P C 1
C54A C 0.4391(5) 0.2165(11) 0.4037(5) 0.192(3) Uani 0.539(5) 1 d D U P C 2
H54A H 0.411420 0.263168 0.394485 0.231 Uiso 0.539(5) 1 calc R U P C 2
C55A C 0.4769(5) 0.2544(12) 0.4341(5) 0.186(3) Uani 0.539(5) 1 d D U P C 2
H55A H 0.474893 0.322692 0.447115 0.224 Uiso 0.539(5) 1 calc R U P C 2
C56A C 0.5179(4) 0.1901(11) 0.4450(5) 0.178(3) Uani 0.539(5) 1 d D U P C 2
H56A H 0.546623 0.218185 0.463247 0.214 Uiso 0.539(5) 1 calc R U P C 2
C57A C 0.5166(4) 0.0866(11) 0.4293(4) 0.188(3) Uani 0.539(5) 1 d D U P C 2
H57A H 0.544700 0.041290 0.438335 0.225 Uiso 0.539(5) 1 calc R U P C 2
C58A C 0.4788(5) 0.0433(11) 0.4023(4) 0.193(3) Uani 0.539(5) 1 d D U P C 2
H58A H 0.478737 -0.033605 0.394507 0.231 Uiso 0.539(5) 1 calc R U P C 2
C59A C 0.4391(4) 0.1126(11) 0.3854(5) 0.191(3) Uani 0.539(5) 1 d D U P C 2
H59A H 0.413687 0.090546 0.362934 0.229 Uiso 0.539(5) 1 calc R U P C 2
C48A C 0.4002(7) 0.5359(13) 0.4018(5) 0.135(3) Uani 0.52(2) 1 d D U P B 2
H48A H 0.403421 0.456579 0.398856 0.163 Uiso 0.52(2) 1 calc R U P B 2
C49A C 0.3575(7) 0.5815(15) 0.4049(6) 0.141(3) Uani 0.52(2) 1 d D U P B 2
H49A H 0.332677 0.533293 0.406952 0.170 Uiso 0.52(2) 1 calc R U P B 2
C50A C 0.3525(5) 0.7003(14) 0.4049(6) 0.137(3) Uani 0.52(2) 1 d D U P B 2
H50A H 0.323500 0.730963 0.406525 0.165 Uiso 0.52(2) 1 calc R U P B 2
C51A C 0.3883(5) 0.7757(13) 0.4027(5) 0.136(3) Uani 0.52(2) 1 d D U P B 2
H51A H 0.382955 0.855242 0.400611 0.163 Uiso 0.52(2) 1 calc R U P B 2
C52A C 0.4323(5) 0.7283(15) 0.4038(5) 0.134(3) Uani 0.52(2) 1 d D U P B 2
H52A H 0.458478 0.776465 0.404917 0.161 Uiso 0.52(2) 1 calc R U P B 2
C53A C 0.4378(5) 0.6100(16) 0.4032(6) 0.133(3) Uani 0.52(2) 1 d D U P B 2
H53A H 0.467827 0.579581 0.403807 0.159 Uiso 0.52(2) 1 calc R U P 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 Sc1 3.0193(12) . ?
Ni1 P2 2.1839(9) . ?
Ni1 N5 1.811(3) . ?
Ni1 P1 2.266(8) . ?
Ni1 P1A 2.152(6) . ?
Sc1 N4 2.138(3) . ?
Sc1 O1 1.997(9) . ?
Sc1 N1 2.277(10) . ?
Sc1 N2 2.391(10) . ?
Sc1 N3 2.162(13) . ?
Sc1 O1A 1.952(8) . ?
Sc1 N1A 2.259(8) . ?
Sc1 N2A 2.437(8) . ?
Sc1 N3A 2.183(10) . ?
P2 C41 1.847(3) . ?
P2 C42 1.854(3) . ?
P2 C45 1.855(3) . ?
N4 C40 1.386(4) . ?
N4 C41 1.468(3) . ?
N5 N5 1.135(5) 2_655 ?
C35 C36 1.393(5) . ?
C35 C40 1.409(5) . ?
C35 C34 1.532(11) . ?
C35 C34A 1.480(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.416(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9800 . ?
C42 C43 1.546(4) . ?
C42 C44 1.535(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C46 1.536(4) . ?
C45 C47 1.547(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
P1 C27 1.829(9) . ?
P1 C28 1.843(11) . ?
P1 C31 1.875(11) . ?
O1 C6 1.389(11) . ?
N1 C1 1.338(11) . ?
N1 C5 1.348(11) . ?
N2 C19 1.491(11) . ?
N2 C20 1.509(11) . ?
N2 C34 1.498(12) . ?
N3 C26 1.392(11) . ?
N3 C27 1.475(11) . ?
C1 C2 1.397(11) . ?
C1 C6 1.542(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(11) . ?
C5 C19 1.488(11) . ?
C6 C7 1.553(11) . ?
C6 C13 1.531(11) . ?
C7 C8 1.357(11) . ?
C7 C12 1.391(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(11) . ?
C13 C18 1.390(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.419(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.312(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(11) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.470(12) . ?
C21 C22 1.395(11) . ?
C21 C26 1.425(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.413(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.417(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C29 1.531(14) . ?
C28 C30 1.543(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.546(11) . ?
C31 C33 1.493(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
P1A C27A 1.858(8) . ?
P1A C28A 1.857(8) . ?
P1A C31A 1.869(9) . ?
O1A C6A 1.409(9) . ?
N1A C1A 1.344(9) . ?
N1A C5A 1.345(9) . ?
N2A C19A 1.488(9) . ?
N2A C20A 1.519(9) . ?
N2A C34A 1.491(9) . ?
N3A C26A 1.403(9) . ?
N3A C27A 1.456(10) . ?
C1A C2A 1.406(9) . ?
C1A C6A 1.554(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.372(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.376(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.395(9) . ?
C5A C19A 1.506(9) . ?
C6A C7A 1.551(9) . ?
C6A C13A 1.535(9) . ?
C7A C8A 1.392(10) . ?
C7A C12A 1.396(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.387(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(10) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.358(11) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.407(10) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.393(9) . ?
C13A C18A 1.393(10) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.417(10) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.312(11) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.381(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.422(10) . ?
C18A H18A 0.9300 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.472(10) . ?
C21A C22A 1.391(9) . ?
C21A C26A 1.429(10) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.379(10) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.404(11) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.415(10) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.418(9) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28A 0.9800 . ?
C28A C29A 1.534(13) . ?
C28A C30A 1.551(10) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31A 0.9800 . ?
C31A C32A 1.540(10) . ?
C31A C33A 1.513(10) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C48 H48 0.9300 . ?
C48 C49 1.369(8) . ?
C48 C53 1.371(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.378(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.371(8) . ?
C54 C59 1.380(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.366(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.357(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.362(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.377(9) . ?
C59 H59 0.9300 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.336(13) . ?
C54A C59A 1.368(13) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.340(13) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.316(12) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.298(12) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.363(13) . ?
C59A H59A 0.9300 . ?
C48A H48A 0.9300 . ?
C48A C49A 1.382(8) . ?
C48A C53A 1.371(8) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.378(8) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.374(8) . ?
C51A H51A 0.9300 . ?
C51A C52A 1.373(8) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.375(8) . ?
C53A H53A 0.9300 . ?

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 Sc1 79.12(3) . . ?
P2 Ni1 P1 135.39(18) . . ?
N5 Ni1 Sc1 140.08(11) . . ?
N5 Ni1 P2 103.94(9) . . ?
N5 Ni1 P1 116.1(2) . . ?
N5 Ni1 P1A 108.53(19) . . ?
P1 Ni1 Sc1 82.2(2) . . ?
P1A Ni1 Sc1 81.30(19) . . ?
P1A Ni1 P2 146.50(16) . . ?
N4 Sc1 Ni1 86.53(7) . . ?
N4 Sc1 N1 105.6(8) . . ?
N4 Sc1 N2 85.1(3) . . ?
N4 Sc1 N3 163.4(4) . . ?
N4 Sc1 N1A 103.7(6) . . ?
N4 Sc1 N2A 79.4(3) . . ?
N4 Sc1 N3A 152.3(3) . . ?
O1 Sc1 Ni1 102.0(5) . . ?
O1 Sc1 N4 97.5(6) . . ?
O1 Sc1 N1 71.8(5) . . ?
O1 Sc1 N2 141.5(6) . . ?
O1 Sc1 N3 97.9(7) . . ?
N1 Sc1 Ni1 166.8(7) . . ?
N1 Sc1 N2 70.6(5) . . ?
N2 Sc1 Ni1 116.5(3) . . ?
N3 Sc1 Ni1 84.1(3) . . ?
N3 Sc1 N1 85.3(8) . . ?
N3 Sc1 N2 86.8(4) . . ?
O1A Sc1 Ni1 102.8(4) . . ?
O1A Sc1 N4 101.8(5) . . ?
O1A Sc1 N1A 72.8(4) . . ?
O1A Sc1 N2A 142.3(5) . . ?
O1A Sc1 N3A 105.8(6) . . ?
N1A Sc1 Ni1 169.4(6) . . ?
N1A Sc1 N2A 70.4(4) . . ?
N2A Sc1 Ni1 114.8(3) . . ?
N3A Sc1 Ni1 85.5(3) . . ?
N3A Sc1 N1A 86.5(6) . . ?
N3A Sc1 N2A 80.0(3) . . ?
C41 P2 Ni1 121.98(10) . . ?
C41 P2 C42 101.41(15) . . ?
C41 P2 C45 101.86(14) . . ?
C42 P2 Ni1 111.93(11) . . ?
C42 P2 C45 103.23(15) . . ?
C45 P2 Ni1 114.12(11) . . ?
C40 N4 Sc1 131.7(2) . . ?
C40 N4 C41 116.3(2) . . ?
C41 N4 Sc1 108.83(19) . . ?
N5 N5 Ni1 174.3(4) 2_655 . ?
C36 C35 C40 120.1(4) . . ?
C36 C35 C34 119.2(10) . . ?
C36 C35 C34A 121.0(8) . . ?
C40 C35 C34 120.3(10) . . ?
C40 C35 C34A 118.6(8) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
N4 C40 C35 118.5(3) . . ?
N4 C40 C39 124.8(3) . . ?
C35 C40 C39 116.7(3) . . ?
P2 C41 H41A 110.0 . . ?
P2 C41 H41B 110.0 . . ?
N4 C41 P2 108.28(19) . . ?
N4 C41 H41A 110.0 . . ?
N4 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
P2 C42 H42 106.4 . . ?
C43 C42 P2 116.6(2) . . ?
C43 C42 H42 106.4 . . ?
C44 C42 P2 110.7(2) . . ?
C44 C42 H42 106.4 . . ?
C44 C42 C43 109.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45 107.6 . . ?
C46 C45 P2 110.6(2) . . ?
C46 C45 H45 107.6 . . ?
C46 C45 C47 111.0(3) . . ?
C47 C45 P2 112.3(2) . . ?
C47 C45 H45 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 P1 Ni1 118.7(5) . . ?
C27 P1 C28 101.4(6) . . ?
C27 P1 C31 97.4(6) . . ?
C28 P1 Ni1 113.2(6) . . ?
C28 P1 C31 107.1(6) . . ?
C31 P1 Ni1 116.8(5) . . ?
C6 O1 Sc1 125.8(9) . . ?
C1 N1 Sc1 115.1(9) . . ?
C1 N1 C5 119.1(10) . . ?
C5 N1 Sc1 122.7(9) . . ?
C19 N2 Sc1 113.1(8) . . ?
C19 N2 C20 109.5(10) . . ?
C19 N2 C34 107.9(10) . . ?
C20 N2 Sc1 103.1(8) . . ?
C34 N2 Sc1 108.4(11) . . ?
C34 N2 C20 114.8(9) . . ?
C26 N3 Sc1 126.1(8) . . ?
C26 N3 C27 115.4(9) . . ?
C27 N3 Sc1 113.8(7) . . ?
N1 C1 C2 121.8(11) . . ?
N1 C1 C6 112.3(10) . . ?
C2 C1 C6 125.9(11) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(12) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(11) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.6(10) . . ?
N1 C5 C19 113.5(10) . . ?
C4 C5 C19 124.9(11) . . ?
O1 C6 C1 109.3(10) . . ?
O1 C6 C7 110.7(12) . . ?
O1 C6 C13 114.4(12) . . ?
C1 C6 C7 102.4(13) . . ?
C13 C6 C1 114.3(12) . . ?
C13 C6 C7 105.0(12) . . ?
C8 C7 C6 122.3(11) . . ?
C8 C7 C12 122.7(11) . . ?
C12 C7 C6 115.0(11) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(12) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(11) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(11) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(11) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 121.8 . . ?
C11 C12 C7 116.3(11) . . ?
C11 C12 H12 121.8 . . ?
C14 C13 C6 124.6(11) . . ?
C14 C13 C18 118.8(10) . . ?
C18 C13 C6 116.6(10) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(11) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(11) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.6(11) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.3(10) . . ?
C18 C17 H17 121.3 . . ?
C13 C18 C17 120.6(10) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C5 C19 N2 113.1(11) . . ?
C5 C19 H19A 109.0 . . ?
C5 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 H20A 108.5 . . ?
N2 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 N2 115.2(10) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C22 C21 C20 120.4(11) . . ?
C22 C21 C26 119.4(10) . . ?
C26 C21 C20 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(11) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(12) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(11) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(10) . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C21 116.4(9) . . ?
N3 C26 C25 123.7(10) . . ?
C25 C26 C21 119.9(9) . . ?
P1 C27 H27A 110.2 . . ?
P1 C27 H27B 110.2 . . ?
N3 C27 P1 107.6(7) . . ?
N3 C27 H27A 110.2 . . ?
N3 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
P1 C28 H28 107.2 . . ?
C29 C28 P1 111.5(11) . . ?
C29 C28 H28 107.2 . . ?
C29 C28 C30 109.9(13) . . ?
C30 C28 P1 113.5(10) . . ?
C30 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31 105.6 . . ?
C32 C31 P1 114.9(8) . . ?
C32 C31 H31 105.6 . . ?
C33 C31 P1 112.8(9) . . ?
C33 C31 H31 105.6 . . ?
C33 C31 C32 111.3(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 106.7 . . ?
C35 C34 H34B 106.7 . . ?
N2 C34 C35 122.5(12) . . ?
N2 C34 H34A 106.7 . . ?
N2 C34 H34B 106.7 . . ?
H34A C34 H34B 106.6 . . ?
C27A P1A Ni1 120.7(4) . . ?
C27A P1A C31A 102.7(5) . . ?
C28A P1A Ni1 120.1(5) . . ?
C28A P1A C27A 97.9(5) . . ?
C28A P1A C31A 105.5(5) . . ?
C31A P1A Ni1 107.8(4) . . ?
C6A O1A Sc1 128.9(8) . . ?
C1A N1A Sc1 115.3(7) . . ?
C1A N1A C5A 121.6(8) . . ?
C5A N1A Sc1 122.1(7) . . ?
C19A N2A Sc1 112.6(6) . . ?
C19A N2A C20A 107.8(7) . . ?
C19A N2A C34A 111.3(8) . . ?
C20A N2A Sc1 112.7(7) . . ?
C34A N2A Sc1 109.6(9) . . ?
C34A N2A C20A 102.3(7) . . ?
C26A N3A Sc1 125.3(7) . . ?
C26A N3A C27A 117.5(8) . . ?
C27A N3A Sc1 108.7(6) . . ?
N1A C1A C2A 118.7(8) . . ?
N1A C1A C6A 113.6(8) . . ?
C2A C1A C6A 127.5(9) . . ?
C1A C2A H2A 120.3 . . ?
C3A C2A C1A 119.4(9) . . ?
C3A C2A H2A 120.3 . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.5(9) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A H4A 121.5 . . ?
C3A C4A C5A 116.9(9) . . ?
C5A C4A H4A 121.5 . . ?
N1A C5A C4A 121.7(8) . . ?
N1A C5A C19A 115.5(8) . . ?
C4A C5A C19A 122.3(9) . . ?
O1A C6A C1A 106.7(8) . . ?
O1A C6A C7A 112.0(9) . . ?
O1A C6A C13A 101.4(10) . . ?
C7A C6A C1A 106.3(10) . . ?
C13A C6A C1A 114.0(10) . . ?
C13A C6A C7A 116.2(10) . . ?
C8A C7A C6A 117.2(10) . . ?
C8A C7A C12A 116.0(9) . . ?
C12A C7A C6A 125.8(9) . . ?
C7A C8A H8A 119.3 . . ?
C9A C8A C7A 121.4(9) . . ?
C9A C8A H8A 119.3 . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A C8A 121.2(9) . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A H10A 120.2 . . ?
C11A C10A C9A 119.5(9) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C10A C11A C12A 119.6(9) . . ?
C12A C11A H11A 120.2 . . ?
C7A C12A C11A 122.2(9) . . ?
C7A C12A H12A 118.9 . . ?
C11A C12A H12A 118.9 . . ?
C14A C13A C6A 123.3(9) . . ?
C14A C13A C18A 116.8(9) . . ?
C18A C13A C6A 118.3(9) . . ?
C13A C14A H14A 120.2 . . ?
C13A C14A C15A 119.7(9) . . ?
C15A C14A H14A 120.2 . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A C14A 121.3(9) . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A H16A 118.7 . . ?
C15A C16A C17A 122.7(9) . . ?
C17A C16A H16A 118.7 . . ?
C16A C17A H17A 121.8 . . ?
C16A C17A C18A 116.5(9) . . ?
C18A C17A H17A 121.8 . . ?
C13A C18A C17A 122.6(9) . . ?
C13A C18A H18A 118.7 . . ?
C17A C18A H18A 118.7 . . ?
N2A C19A C5A 110.0(9) . . ?
N2A C19A H19C 109.7 . . ?
N2A C19A H19D 109.7 . . ?
C5A C19A H19C 109.7 . . ?
C5A C19A H19D 109.7 . . ?
H19C C19A H19D 108.2 . . ?
N2A C20A H20C 109.4 . . ?
N2A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C21A C20A N2A 111.4(7) . . ?
C21A C20A H20C 109.4 . . ?
C21A C20A H20D 109.4 . . ?
C22A C21A C20A 120.8(8) . . ?
C22A C21A C26A 119.6(8) . . ?
C26A C21A C20A 119.5(7) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121.1(8) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 119.3 . . ?
C22A C23A C24A 121.4(8) . . ?
C24A C23A H23A 119.3 . . ?
C23A C24A H24A 120.9 . . ?
C23A C24A C25A 118.1(9) . . ?
C25A C24A H24A 120.9 . . ?
C24A C25A H25A 119.4 . . ?
C24A C25A C26A 121.2(8) . . ?
C26A C25A H25A 119.4 . . ?
N3A C26A C21A 117.6(8) . . ?
N3A C26A C25A 123.9(8) . . ?
C25A C26A C21A 118.4(7) . . ?
P1A C27A H27C 110.1 . . ?
P1A C27A H27D 110.1 . . ?
N3A C27A P1A 107.9(6) . . ?
N3A C27A H27C 110.1 . . ?
N3A C27A H27D 110.1 . . ?
H27C C27A H27D 108.4 . . ?
P1A C28A H28A 107.9 . . ?
C29A C28A P1A 110.3(8) . . ?
C29A C28A H28A 107.9 . . ?
C29A C28A C30A 109.7(10) . . ?
C30A C28A P1A 113.0(8) . . ?
C30A C28A H28A 107.9 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
P1A C31A H31A 105.1 . . ?
C32A C31A P1A 114.3(7) . . ?
C32A C31A H31A 105.1 . . ?
C33A C31A P1A 112.9(8) . . ?
C33A C31A H31A 105.1 . . ?
C33A C31A C32A 113.3(9) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C35 C34A N2A 108.8(8) . . ?
C35 C34A H34C 109.9 . . ?
C35 C34A H34D 109.9 . . ?
N2A C34A H34C 109.9 . . ?
N2A C34A H34D 109.9 . . ?
H34C C34A H34D 108.3 . . ?
C49 C48 H48 121.1 . . ?
C49 C48 C53 117.7(14) . . ?
C53 C48 H48 121.1 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(14) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.5(15) . . ?
C51 C50 H50 118.3 . . ?
C50 C51 H51 122.2 . . ?
C52 C51 C50 115.7(15) . . ?
C52 C51 H51 122.2 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(15) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C52 122.2(14) . . ?
C48 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C59 120.2(9) . . ?
C59 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(8) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(8) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(8) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(8) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 120.9 . . ?
C58 C59 C54 118.1(8) . . ?
C58 C59 H59 120.9 . . ?
C55A C54A H54A 118.4 . . ?
C55A C54A C59A 123.3(12) . . ?
C59A C54A H54A 118.4 . . ?
C54A C55A H55A 121.3 . . ?
C54A C55A C56A 117.5(13) . . ?
C56A C55A H55A 121.3 . . ?
C55A C56A H56A 120.7 . . ?
C57A C56A C55A 118.7(12) . . ?
C57A C56A H56A 120.7 . . ?
C56A C57A H57A 117.7 . . ?
C58A C57A C56A 124.6(12) . . ?
C58A C57A H57A 117.7 . . ?
C57A C58A H58A 120.6 . . ?
C57A C58A C59A 118.7(12) . . ?
C59A C58A H58A 120.6 . . ?
C54A C59A H59A 122.1 . . ?
C58A C59A C54A 115.8(12) . . ?
C58A C59A H59A 122.1 . . ?
C49A C48A H48A 120.7 . . ?
C53A C48A H48A 120.7 . . ?
C53A C48A C49A 118.6(13) . . ?
C48A C49A H49A 120.8 . . ?
C50A C49A C48A 118.4(14) . . ?
C50A C49A H49A 120.8 . . ?
C49A C50A H50A 118.3 . . ?
C51A C50A C49A 123.3(14) . . ?
C51A C50A H50A 118.3 . . ?
C50A C51A H51A 121.5 . . ?
C52A C51A C50A 117.0(14) . . ?
C52A C51A H51A 121.5 . . ?
C51A C52A H52A 119.8 . . ?
C51A C52A C53A 120.4(14) . . ?
C53A C52A H52A 119.8 . . ?
C48A C53A C52A 121.7(13) . . ?
C48A C53A H53A 119.2 . . ?
C52A C53A H53A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P2 C41 N4 30.1(3) . . . . ?
Ni1 P2 C42 C43 166.7(2) . . . . ?
Ni1 P2 C42 C44 -66.8(2) . . . . ?
Ni1 P2 C45 C46 59.7(2) . . . . ?
Ni1 P2 C45 C47 -64.9(3) . . . . ?
Ni1 P1 C27 N3 -31.1(8) . . . . ?
Ni1 P1 C28 C29 65.0(14) . . . . ?
Ni1 P1 C28 C30 -59.7(13) . . . . ?
Ni1 P1 C31 C32 175.9(8) . . . . ?
Ni1 P1 C31 C33 46.8(12) . . . . ?
Ni1 P1A C27A N3A -37.0(7) . . . . ?
Ni1 P1A C28A C29A 67.2(10) . . . . ?
Ni1 P1A C28A C30A -55.9(11) . . . . ?
Ni1 P1A C31A C32A 173.8(7) . . . . ?
Ni1 P1A C31A C33A 42.5(9) . . . . ?
Sc1 N4 C40 C35 45.2(4) . . . . ?
Sc1 N4 C40 C39 -135.3(3) . . . . ?
Sc1 N4 C41 P2 -62.6(2) . . . . ?
Sc1 O1 C6 C1 13(2) . . . . ?
Sc1 O1 C6 C7 125.1(18) . . . . ?
Sc1 O1 C6 C13 -116.6(16) . . . . ?
Sc1 N1 C1 C2 161.5(19) . . . . ?
Sc1 N1 C1 C6 -22(3) . . . . ?
Sc1 N1 C5 C4 -159.1(18) . . . . ?
Sc1 N1 C5 C19 22(3) . . . . ?
Sc1 N2 C19 C5 24.5(14) . . . . ?
Sc1 N2 C20 C21 -71.4(12) . . . . ?
Sc1 N2 C34 C35 60.5(17) . . . . ?
Sc1 N3 C26 C21 -44.5(14) . . . . ?
Sc1 N3 C26 C25 134.4(11) . . . . ?
Sc1 N3 C27 P1 64.5(9) . . . . ?
Sc1 O1A C6A C1A 3.1(18) . . . . ?
Sc1 O1A C6A C7A 119.0(15) . . . . ?
Sc1 O1A C6A C13A -116.4(14) . . . . ?
Sc1 N1A C1A C2A 166.8(14) . . . . ?
Sc1 N1A C1A C6A -18(2) . . . . ?
Sc1 N1A C5A C4A -164.0(14) . . . . ?
Sc1 N1A C5A C19A 23(2) . . . . ?
Sc1 N2A C19A C5A 29.0(10) . . . . ?
Sc1 N2A C20A C21A -66.5(9) . . . . ?
Sc1 N2A C34A C35 75.6(11) . . . . ?
Sc1 N3A C26A C21A -58.2(11) . . . . ?
Sc1 N3A C26A C25A 123.1(9) . . . . ?
Sc1 N3A C27A P1A 65.3(6) . . . . ?
C35 C36 C37 C38 1.7(7) . . . . ?
C36 C35 C40 N4 -179.7(3) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
C36 C35 C34 N2 120.6(16) . . . . ?
C36 C35 C34A N2A 116.3(10) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 N4 -179.7(3) . . . . ?
C38 C39 C40 C35 -0.2(5) . . . . ?
C40 N4 C41 P2 135.2(2) . . . . ?
C40 C35 C36 C37 -1.6(6) . . . . ?
C40 C35 C34 N2 -52.4(18) . . . . ?
C40 C35 C34A N2A -69.3(11) . . . . ?
C41 P2 C42 C43 -61.7(3) . . . . ?
C41 P2 C42 C44 64.8(2) . . . . ?
C41 P2 C45 C46 -73.7(3) . . . . ?
C41 P2 C45 C47 161.8(3) . . . . ?
C41 N4 C40 C35 -157.5(3) . . . . ?
C41 N4 C40 C39 22.0(4) . . . . ?
C42 P2 C41 N4 -95.1(2) . . . . ?
C42 P2 C45 C46 -178.6(2) . . . . ?
C42 P2 C45 C47 56.9(3) . . . . ?
C45 P2 C41 N4 158.6(2) . . . . ?
C45 P2 C42 C43 43.5(3) . . . . ?
C45 P2 C42 C44 170.0(2) . . . . ?
O1 C6 C7 C8 -16(4) . . . . ?
O1 C6 C7 C12 162(2) . . . . ?
O1 C6 C13 C14 116.8(19) . . . . ?
O1 C6 C13 C18 -66.1(19) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
N1 C1 C6 O1 8(3) . . . . ?
N1 C1 C6 C7 -110(2) . . . . ?
N1 C1 C6 C13 137(2) . . . . ?
N1 C5 C19 N2 -30(2) . . . . ?
N2 C20 C21 C22 -107.0(14) . . . . ?
N2 C20 C21 C26 74.6(15) . . . . ?
C1 N1 C5 C4 0(4) . . . . ?
C1 N1 C5 C19 -179(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C1 C6 C7 C8 100(3) . . . . ?
C1 C6 C7 C12 -82(2) . . . . ?
C1 C6 C13 C14 -10(2) . . . . ?
C1 C6 C13 C18 166.8(16) . . . . ?
C2 C1 C6 O1 -175(2) . . . . ?
C2 C1 C6 C7 67(2) . . . . ?
C2 C1 C6 C13 -46(3) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C3 C4 C5 C19 177.3(18) . . . . ?
C4 C5 C19 N2 151.3(19) . . . . ?
C5 N1 C1 C2 1(4) . . . . ?
C5 N1 C1 C6 178(2) . . . . ?
C6 C1 C2 C3 -176.7(19) . . . . ?
C6 C7 C8 C9 -180(2) . . . . ?
C6 C7 C12 C11 179.0(18) . . . . ?
C6 C13 C14 C15 -177.6(15) . . . . ?
C6 C13 C18 C17 172.4(13) . . . . ?
C7 C6 C13 C14 -121.7(19) . . . . ?
C7 C6 C13 C18 55(2) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C8 C7 C12 C11 -3(4) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
C12 C7 C8 C9 2(5) . . . . ?
C13 C6 C7 C8 -140(3) . . . . ?
C13 C6 C7 C12 38(3) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C13 C18 C17 -10(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C13 8(2) . . . . ?
C18 C13 C14 C15 5(2) . . . . ?
C19 N2 C20 C21 49.3(14) . . . . ?
C19 N2 C34 C35 -62.3(19) . . . . ?
C20 N2 C19 C5 -89.9(15) . . . . ?
C20 N2 C34 C35 175.3(14) . . . . ?
C20 C21 C22 C23 -179.3(12) . . . . ?
C20 C21 C26 N3 -5.7(16) . . . . ?
C20 C21 C26 C25 175.3(11) . . . . ?
C21 C22 C23 C24 5.2(19) . . . . ?
C22 C21 C26 N3 175.9(12) . . . . ?
C22 C21 C26 C25 -3.0(16) . . . . ?
C22 C23 C24 C25 -5.3(17) . . . . ?
C23 C24 C25 C26 1.2(15) . . . . ?
C24 C25 C26 N3 -176.0(11) . . . . ?
C24 C25 C26 C21 2.9(15) . . . . ?
C26 N3 C27 P1 -138.3(9) . . . . ?
C26 C21 C22 C23 -0.9(18) . . . . ?
C27 P1 C28 C29 -63.2(14) . . . . ?
C27 P1 C28 C30 172.0(12) . . . . ?
C27 P1 C31 C32 -56.7(10) . . . . ?
C27 P1 C31 C33 174.2(11) . . . . ?
C27 N3 C26 C21 161.6(10) . . . . ?
C27 N3 C26 C25 -19.5(16) . . . . ?
C28 P1 C27 N3 93.6(9) . . . . ?
C28 P1 C31 C32 47.7(11) . . . . ?
C28 P1 C31 C33 -81.4(12) . . . . ?
C31 P1 C27 N3 -157.2(8) . . . . ?
C31 P1 C28 C29 -164.7(13) . . . . ?
C31 P1 C28 C30 70.5(13) . . . . ?
C34 C35 C36 C37 -174.6(7) . . . . ?
C34 C35 C40 N4 -6.7(8) . . . . ?
C34 C35 C40 C39 173.7(7) . . . . ?
C34 N2 C19 C5 144.4(14) . . . . ?
C34 N2 C20 C21 170.9(14) . . . . ?
O1A C6A C7A C8A -32(3) . . . . ?
O1A C6A C7A C12A 160(2) . . . . ?
O1A C6A C13A C14A 104.6(14) . . . . ?
O1A C6A C13A C18A -60.6(14) . . . . ?
N1A C1A C2A C3A -2(3) . . . . ?
N1A C1A C6A O1A 11(2) . . . . ?
N1A C1A C6A C7A -109.0(19) . . . . ?
N1A C1A C6A C13A 121.7(19) . . . . ?
N1A C5A C19A N2A -34.2(19) . . . . ?
N2A C20A C21A C22A -112.7(10) . . . . ?
N2A C20A C21A C26A 65.1(11) . . . . ?
C1A N1A C5A C4A 4(3) . . . . ?
C1A N1A C5A C19A -169(2) . . . . ?
C1A C2A C3A C4A 4.6(18) . . . . ?
C1A C6A C7A C8A 84(2) . . . . ?
C1A C6A C7A C12A -84(2) . . . . ?
C1A C6A C13A C14A -9.6(18) . . . . ?
C1A C6A C13A C18A -174.7(12) . . . . ?
C2A C1A C6A O1A -174.5(19) . . . . ?
C2A C1A C6A C7A 66(2) . . . . ?
C2A C1A C6A C13A -64(2) . . . . ?
C2A C3A C4A C5A -2.7(17) . . . . ?
C3A C4A C5A N1A -2(2) . . . . ?
C3A C4A C5A C19A 170.5(14) . . . . ?
C4A C5A C19A N2A 153.2(14) . . . . ?
C5A N1A C1A C2A -2(3) . . . . ?
C5A N1A C1A C6A 173.4(19) . . . . ?
C6A C1A C2A C3A -176.8(16) . . . . ?
C6A C7A C8A C9A -172.8(16) . . . . ?
C6A C7A C12A C11A 171.4(17) . . . . ?
C6A C13A C14A C15A -173.2(11) . . . . ?
C6A C13A C18A C17A 173.8(11) . . . . ?
C7A C6A C13A C14A -133.7(14) . . . . ?
C7A C6A C13A C18A 61.1(18) . . . . ?
C7A C8A C9A C10A 2(3) . . . . ?
C8A C7A C12A C11A 3(3) . . . . ?
C8A C9A C10A C11A -0.5(17) . . . . ?
C9A C10A C11A C12A 0.1(16) . . . . ?
C10A C11A C12A C7A -2(2) . . . . ?
C12A C7A C8A C9A -4(3) . . . . ?
C13A C6A C7A C8A -148(2) . . . . ?
C13A C6A C7A C12A 44(3) . . . . ?
C13A C14A C15A C16A 4.0(17) . . . . ?
C14A C13A C18A C17A 7.6(18) . . . . ?
C14A C15A C16A C17A 0.8(17) . . . . ?
C15A C16A C17A C18A -1.2(16) . . . . ?
C16A C17A C18A C13A -3.2(16) . . . . ?
C18A C13A C14A C15A -7.8(18) . . . . ?
C19A N2A C20A C21A 58.4(10) . . . . ?
C19A N2A C34A C35 -49.7(14) . . . . ?
C20A N2A C19A C5A -96.0(11) . . . . ?
C20A N2A C34A C35 -164.6(11) . . . . ?
C20A C21A C22A C23A 178.7(8) . . . . ?
C20A C21A C26A N3A 0.2(12) . . . . ?
C20A C21A C26A C25A 179.0(9) . . . . ?
C21A C22A C23A C24A 1.4(12) . . . . ?
C22A C21A C26A N3A 178.0(9) . . . . ?
C22A C21A C26A C25A -3.2(12) . . . . ?
C22A C23A C24A C25A -1.3(12) . . . . ?
C23A C24A C25A C26A -1.1(14) . . . . ?
C24A C25A C26A N3A -178.0(10) . . . . ?
C24A C25A C26A C21A 3.4(13) . . . . ?
C26A N3A C27A P1A -144.9(8) . . . . ?
C26A C21A C22A C23A 0.9(12) . . . . ?
C27A P1A C28A C29A -65.4(10) . . . . ?
C27A P1A C28A C30A 171.5(10) . . . . ?
C27A P1A C31A C32A -57.7(8) . . . . ?
C27A P1A C31A C33A 170.9(8) . . . . ?
C27A N3A C26A C21A 157.6(8) . . . . ?
C27A N3A C26A C25A -21.1(13) . . . . ?
C28A P1A C27A N3A 95.2(7) . . . . ?
C28A P1A C31A C32A 44.3(9) . . . . ?
C28A P1A C31A C33A -87.1(9) . . . . ?
C31A P1A C27A N3A -156.9(6) . . . . ?
C31A P1A C28A C29A -171.0(9) . . . . ?
C31A P1A C28A C30A 66.0(11) . . . . ?
C34A C35 C36 C37 172.8(6) . . . . ?
C34A C35 C40 N4 5.8(6) . . . . ?
C34A C35 C40 C39 -173.7(5) . . . . ?
C34A N2A C19A C5A 152.6(11) . . . . ?
C34A N2A C20A C21A 175.8(10) . . . . ?
C48 C49 C50 C51 -8(3) . . . . ?
C49 C48 C53 C52 -2(2) . . . . ?
C49 C50 C51 C52 4(2) . . . . ?
C50 C51 C52 C53 1(2) . . . . ?
C51 C52 C53 C48 -2(2) . . . . ?
C53 C48 C49 C50 7(3) . . . . ?
C54 C55 C56 C57 2.3(15) . . . . ?
C55 C54 C59 C58 -7(2) . . . . ?
C55 C56 C57 C58 5(2) . . . . ?
C56 C57 C58 C59 -13(2) . . . . ?
C57 C58 C59 C54 14(2) . . . . ?
C59 C54 C55 C56 -1.1(16) . . . . ?
C54A C55A C56A C57A -10(3) . . . . ?
C55A C54A C59A C58A 6(2) . . . . ?
C55A C56A C57A C58A 4(3) . . . . ?
C56A C57A C58A C59A 7(3) . . . . ?
C57A C58A C59A C54A -12(2) . . . . ?
C59A C54A C55A C56A 5(3) . . . . ?
C48A C49A C50A C51A -1(2) . . . . ?
C49A C48A C53A C52A -6(2) . . . . ?
C49A C50A C51A C52A -5(2) . . . . ?
C50A C51A C52A C53A 6(2) . . . . ?
C51A C52A C53A C48A 0(2) . . . . ?
C53A C48A C49A C50A 7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2320684'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H58 N5 Ni P2 Sc'
_chemical_formula_sum            'C43 H58 N5 Ni P2 Sc'
_chemical_formula_weight         810.55
_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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.237(15)
_cell_length_b                   13.83(2)
_cell_length_c                   15.21(2)
_cell_angle_alpha                68.64(5)
_cell_angle_beta                 72.04(3)
_cell_angle_gamma                64.89(3)
_cell_volume                     2134(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.937
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.7023.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76575
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 293K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             9734
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.048
_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)+(0.0359P)²+3.4294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C29(H29), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C26(H26), C38(H38), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.24971(4) 0.72225(4) 0.75916(4) 0.03994(15) Uani 1 1 d . . . . .
Sc1 Sc 0.47849(6) 0.61175(6) 0.69951(5) 0.03806(18) Uani 1 1 d . . . . .
P1 P 0.24835(9) 0.57612(9) 0.73046(9) 0.0468(3) Uani 1 1 d . . . . .
P2 P 0.28859(10) 0.86067(9) 0.63761(8) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.4739(3) 0.6224(3) 0.8323(2) 0.0483(8) Uani 1 1 d . . . . .
N2 N 0.6826(3) 0.5425(3) 0.7266(3) 0.0511(9) Uani 1 1 d . . . . .
N3 N 0.5035(3) 0.4476(3) 0.7170(3) 0.0471(8) Uani 1 1 d . . . . .
N4 N 0.5247(3) 0.7336(3) 0.5804(2) 0.0452(8) Uani 1 1 d . . . . .
N5 N -0.0101(3) 0.7992(3) 0.8648(3) 0.0594(10) Uani 1 1 d . . . . .
C1 C 0.3536(4) 0.6858(3) 0.8544(3) 0.0467(10) Uani 1 1 d . . . . .
C2 C 0.3294(4) 0.7204(4) 0.9372(3) 0.0577(12) Uani 1 1 d . . . . .
H2 H 0.249489 0.762271 0.959437 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4212(5) 0.6939(5) 0.9863(3) 0.0680(14) Uani 1 1 d . . . . .
H3 H 0.401837 0.719393 1.039960 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5419(5) 0.6297(5) 0.9566(4) 0.0712(15) Uani 1 1 d . . . . .
H4 H 0.603826 0.612375 0.988996 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5659(4) 0.5929(4) 0.8772(3) 0.0550(11) Uani 1 1 d . . . . .
C6 C 0.6838(4) 0.5178(4) 0.8304(4) 0.0647(13) Uani 1 1 d . . . . .
H6A H 0.753578 0.529182 0.836884 0.078 Uiso 1 1 calc R U . . .
H6B H 0.691939 0.440857 0.862252 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7556(4) 0.4425(4) 0.6898(4) 0.0595(12) Uani 1 1 d . . . . .
H7A H 0.840279 0.419814 0.695710 0.071 Uiso 1 1 calc R U . . .
H7B H 0.753711 0.464211 0.621891 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7169(4) 0.3435(4) 0.7368(3) 0.0542(11) Uani 1 1 d . . . . .
C9 C 0.8069(5) 0.2414(4) 0.7692(4) 0.0782(16) Uani 1 1 d . . . . .
H9 H 0.884034 0.240350 0.767563 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7867(5) 0.1431(4) 0.8033(5) 0.099(2) Uani 1 1 d . . . . .
H10 H 0.848509 0.076962 0.825036 0.119 Uiso 1 1 calc R U . . .
C11 C 0.6737(6) 0.1437(4) 0.8048(5) 0.099(2) Uani 1 1 d . . . . .
H11 H 0.659155 0.077353 0.826032 0.119 Uiso 1 1 calc R U . . .
C12 C 0.5814(5) 0.2431(4) 0.7748(4) 0.0735(16) Uani 1 1 d . . . . .
H12 H 0.505631 0.241519 0.776097 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5972(4) 0.3464(3) 0.7423(3) 0.0495(10) Uani 1 1 d . . . . .
C14 C 0.3816(4) 0.4396(4) 0.7352(4) 0.0611(12) Uani 1 1 d . . . . .
H14A H 0.369316 0.388800 0.798019 0.073 Uiso 1 1 calc R U . . .
H14B H 0.380828 0.407898 0.688097 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2062(5) 0.5935(5) 0.6164(4) 0.0688(14) Uani 1 1 d . . . . .
H15 H 0.198590 0.524475 0.619653 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3076(6) 0.6155(6) 0.5319(4) 0.099(2) Uani 1 1 d . . . . .
H16A H 0.319175 0.680748 0.529881 0.149 Uiso 1 1 calc R U . . .
H16B H 0.284695 0.626313 0.473119 0.149 Uiso 1 1 calc R U . . .
H16C H 0.382678 0.553114 0.539626 0.149 Uiso 1 1 calc R U . . .
C17 C 0.0831(5) 0.6880(5) 0.6021(5) 0.0904(19) Uani 1 1 d . . . . .
H17A H 0.018397 0.667394 0.649810 0.136 Uiso 1 1 calc R U . . .
H17B H 0.068676 0.702018 0.539325 0.136 Uiso 1 1 calc R U . . .
H17C H 0.085260 0.753812 0.608320 0.136 Uiso 1 1 calc R U . . .
C18 C 0.1321(4) 0.5239(4) 0.8275(4) 0.0571(12) Uani 1 1 d . . . . .
H18 H 0.055493 0.588022 0.828370 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1670(5) 0.4883(5) 0.9258(4) 0.0828(17) Uani 1 1 d . . . . .
H19A H 0.100024 0.474620 0.975300 0.124 Uiso 1 1 calc R U . . .
H19B H 0.184593 0.546154 0.932914 0.124 Uiso 1 1 calc R U . . .
H19C H 0.238254 0.421801 0.930853 0.124 Uiso 1 1 calc R U . . .
C20 C 0.1016(5) 0.4336(5) 0.8130(5) 0.094(2) Uani 1 1 d . . . . .
H20A H 0.172099 0.366488 0.816877 0.140 Uiso 1 1 calc R U . . .
H20B H 0.079299 0.458590 0.751102 0.140 Uiso 1 1 calc R U . . .
H20C H 0.034311 0.419702 0.862070 0.140 Uiso 1 1 calc R U . . .
C21 C 0.7350(4) 0.6316(4) 0.6683(4) 0.0605(13) Uani 1 1 d . . . . .
H21A H 0.683948 0.698171 0.689186 0.073 Uiso 1 1 calc R U . . .
H21B H 0.815881 0.608656 0.682365 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7463(4) 0.6608(4) 0.5617(4) 0.0564(12) Uani 1 1 d . . . . .
C23 C 0.8612(4) 0.6391(4) 0.5029(5) 0.0755(16) Uani 1 1 d . . . . .
H23 H 0.931272 0.601144 0.530346 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8727(6) 0.6732(5) 0.4037(5) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.950134 0.656731 0.365224 0.114 Uiso 1 1 calc R U . . .
C25 C 0.7703(6) 0.7312(5) 0.3623(4) 0.088(2) Uani 1 1 d . . . . .
H25 H 0.778944 0.755515 0.295752 0.105 Uiso 1 1 calc R U . . .
C26 C 0.6547(5) 0.7539(4) 0.4182(4) 0.0652(13) Uani 1 1 d . . . . .
H26 H 0.586124 0.793264 0.388910 0.078 Uiso 1 1 calc R U . . .
C27 C 0.6389(4) 0.7174(3) 0.5208(3) 0.0502(11) Uani 1 1 d . . . . .
C28 C 0.4237(4) 0.8293(4) 0.5403(3) 0.0513(10) Uani 1 1 d . . . . .
H28A H 0.401562 0.813451 0.492360 0.062 Uiso 1 1 calc R U . . .
H28B H 0.449279 0.893160 0.509344 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3160(5) 0.9613(4) 0.6752(4) 0.0610(12) Uani 1 1 d . . . . .
H29 H 0.308171 1.028564 0.621471 0.073 Uiso 1 1 calc R U . . .
C30 C 0.4446(5) 0.9191(5) 0.6986(4) 0.0787(16) Uani 1 1 d . . . . .
H30A H 0.452586 0.856695 0.754460 0.118 Uiso 1 1 calc R U . . .
H30B H 0.456211 0.977182 0.710698 0.118 Uiso 1 1 calc R U . . .
H30C H 0.505286 0.896897 0.645172 0.118 Uiso 1 1 calc R U . . .
C31 C 0.2186(6) 0.9941(5) 0.7609(4) 0.0820(17) Uani 1 1 d . . . . .
H31A H 0.139204 1.030496 0.742837 0.123 Uiso 1 1 calc R U . . .
H31B H 0.236374 1.043494 0.780722 0.123 Uiso 1 1 calc R U . . .
H31C H 0.219001 0.928755 0.813107 0.123 Uiso 1 1 calc R U . . .
C32 C 0.1714(4) 0.9526(4) 0.5599(4) 0.0659(13) Uani 1 1 d . . . . .
H32 H 0.164042 0.904608 0.529482 0.079 Uiso 1 1 calc R U . . .
C33 C 0.2061(6) 1.0464(5) 0.4761(5) 0.107(2) Uani 1 1 d . . . . .
H33A H 0.208362 1.099347 0.501729 0.160 Uiso 1 1 calc R U . . .
H33B H 0.146009 1.082618 0.435162 0.160 Uiso 1 1 calc R U . . .
H33C H 0.285320 1.015064 0.439679 0.160 Uiso 1 1 calc R U . . .
C34 C 0.0426(5) 1.0019(5) 0.6161(4) 0.094(2) Uani 1 1 d . . . . .
H34A H 0.018904 0.943222 0.664982 0.142 Uiso 1 1 calc R U . . .
H34B H -0.015042 1.040870 0.573052 0.142 Uiso 1 1 calc R U . . .
H34C H 0.043409 1.052349 0.645422 0.142 Uiso 1 1 calc R U . . .
C35 C 0.0924(4) 0.7729(3) 0.8213(3) 0.0476(10) Uani 1 1 d . . . . .
C36 C -0.1273(4) 0.8264(3) 0.9190(3) 0.0515(11) Uani 1 1 d . . . . .
C37 C -0.1448(5) 0.8557(5) 1.0017(4) 0.0737(15) Uani 1 1 d . . . . .
C38 C -0.2651(6) 0.8829(6) 1.0557(4) 0.108(2) Uani 1 1 d . . . . .
H38 H -0.279927 0.902986 1.111506 0.129 Uiso 1 1 calc R U . . .
C39 C -0.3589(5) 0.8806(6) 1.0291(5) 0.092(2) Uani 1 1 d . . . . .
H39 H -0.437051 0.899319 1.066314 0.110 Uiso 1 1 calc R U . . .
C40 C -0.3397(5) 0.8510(4) 0.9478(5) 0.0790(17) Uani 1 1 d . . . . .
H40 H -0.405073 0.848635 0.930729 0.095 Uiso 1 1 calc R U . . .
C41 C -0.2234(4) 0.8242(4) 0.8894(4) 0.0638(13) Uani 1 1 d . . . . .
C42 C -0.0381(6) 0.8577(8) 1.0309(5) 0.128(3) Uani 1 1 d . . . . .
H42A H -0.066948 0.882703 1.087888 0.191 Uiso 1 1 calc R U . . .
H42B H -0.002205 0.907337 0.979961 0.191 Uiso 1 1 calc R U . . .
H42C H 0.022493 0.784439 1.043226 0.191 Uiso 1 1 calc R U . . .
C43 C -0.2018(6) 0.7953(8) 0.7980(6) 0.131(3) Uani 1 1 d . . . . .
H43A H -0.151066 0.718596 0.804969 0.197 Uiso 1 1 calc R U . . .
H43B H -0.161513 0.840809 0.746244 0.197 Uiso 1 1 calc R U . . .
H43C H -0.279033 0.808010 0.784260 0.197 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 Sc1 2.609(3) . ?
Ni1 P1 2.225(3) . ?
Ni1 P2 2.227(3) . ?
Ni1 C1 2.007(5) . ?
Ni1 C35 1.817(5) . ?
Sc1 P1 2.930(4) . ?
Sc1 P2 3.215(4) . ?
Sc1 N1 2.061(4) . ?
Sc1 N2 2.375(4) . ?
Sc1 N3 2.083(5) . ?
Sc1 N4 2.096(4) . ?
P1 C14 1.895(5) . ?
P1 C15 1.865(6) . ?
P1 C18 1.877(5) . ?
P2 C28 1.860(5) . ?
P2 C29 1.863(5) . ?
P2 C32 1.864(5) . ?
N1 C1 1.366(5) . ?
N1 C5 1.335(5) . ?
N2 C6 1.492(6) . ?
N2 C7 1.493(6) . ?
N2 C21 1.497(6) . ?
N3 C13 1.393(5) . ?
N3 C14 1.475(5) . ?
N4 C27 1.388(5) . ?
N4 C28 1.463(5) . ?
N5 C35 1.192(5) . ?
N5 C36 1.385(5) . ?
C1 C2 1.410(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C5 C6 1.517(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(6) . ?
C8 C9 1.399(6) . ?
C8 C13 1.426(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.528(8) . ?
C15 C17 1.532(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.528(7) . ?
C18 C20 1.549(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.497(7) . ?
C22 C23 1.389(6) . ?
C22 C27 1.415(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.432(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.535(7) . ?
C29 C31 1.530(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.554(7) . ?
C32 C34 1.537(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 C37 1.388(7) . ?
C36 C41 1.396(7) . ?
C37 C38 1.411(7) . ?
C37 C42 1.517(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.344(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.401(7) . ?
C41 C43 1.501(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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 Sc1 74.14(8) . . ?
P1 Ni1 P2 120.14(11) . . ?
P2 Ni1 Sc1 82.92(9) . . ?
C1 Ni1 Sc1 69.36(15) . . ?
C1 Ni1 P1 114.99(14) . . ?
C1 Ni1 P2 106.51(14) . . ?
C35 Ni1 Sc1 167.96(14) . . ?
C35 Ni1 P1 100.00(15) . . ?
C35 Ni1 P2 109.05(15) . . ?
C35 Ni1 C1 104.8(2) . . ?
Ni1 Sc1 P1 46.92(9) . . ?
Ni1 Sc1 P2 43.43(5) . . ?
P1 Sc1 P2 77.63(10) . . ?
N1 Sc1 Ni1 74.73(11) . . ?
N1 Sc1 P1 101.74(10) . . ?
N1 Sc1 P2 93.82(13) . . ?
N1 Sc1 N2 70.97(14) . . ?
N1 Sc1 N3 106.39(16) . . ?
N1 Sc1 N4 116.41(17) . . ?
N2 Sc1 Ni1 144.88(11) . . ?
N2 Sc1 P1 149.20(11) . . ?
N2 Sc1 P2 131.63(10) . . ?
N3 Sc1 Ni1 110.86(11) . . ?
N3 Sc1 P1 66.77(10) . . ?
N3 Sc1 P2 141.74(12) . . ?
N3 Sc1 N2 86.18(13) . . ?
N3 Sc1 N4 132.05(16) . . ?
N4 Sc1 Ni1 100.69(12) . . ?
N4 Sc1 P1 120.72(11) . . ?
N4 Sc1 P2 57.29(12) . . ?
N4 Sc1 N2 88.06(14) . . ?
Ni1 P1 Sc1 58.94(5) . . ?
C14 P1 Ni1 124.70(17) . . ?
C14 P1 Sc1 70.26(17) . . ?
C15 P1 Ni1 119.42(19) . . ?
C15 P1 Sc1 112.85(18) . . ?
C15 P1 C14 98.5(2) . . ?
C15 P1 C18 104.5(2) . . ?
C18 P1 Ni1 107.76(17) . . ?
C18 P1 Sc1 142.06(16) . . ?
C18 P1 C14 98.6(2) . . ?
Ni1 P2 Sc1 53.65(8) . . ?
C28 P2 Ni1 119.61(16) . . ?
C28 P2 Sc1 68.16(15) . . ?
C28 P2 C29 101.4(2) . . ?
C28 P2 C32 97.7(2) . . ?
C29 P2 Ni1 113.8(2) . . ?
C29 P2 Sc1 112.83(19) . . ?
C29 P2 C32 102.7(3) . . ?
C32 P2 Ni1 118.66(19) . . ?
C32 P2 Sc1 143.50(18) . . ?
C1 N1 Sc1 100.6(3) . . ?
C5 N1 Sc1 129.9(3) . . ?
C5 N1 C1 128.6(4) . . ?
C6 N2 Sc1 110.9(3) . . ?
C6 N2 C7 111.8(4) . . ?
C6 N2 C21 110.1(4) . . ?
C7 N2 Sc1 109.2(3) . . ?
C7 N2 C21 108.4(4) . . ?
C21 N2 Sc1 106.2(3) . . ?
C13 N3 Sc1 134.2(3) . . ?
C13 N3 C14 114.5(4) . . ?
C14 N3 Sc1 108.1(2) . . ?
C27 N4 Sc1 124.6(3) . . ?
C27 N4 C28 115.4(3) . . ?
C28 N4 Sc1 117.3(3) . . ?
C35 N5 C36 177.5(5) . . ?
N1 C1 Ni1 115.2(3) . . ?
N1 C1 C2 112.2(4) . . ?
C2 C1 Ni1 132.5(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 118.7(4) . . ?
N1 C5 C6 110.8(4) . . ?
C4 C5 C6 130.5(4) . . ?
N2 C6 C5 110.0(3) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.0 . . ?
N2 C7 H7B 108.0 . . ?
N2 C7 C8 117.3(4) . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 C7 123.5(4) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(5) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(5) . . ?
C13 C12 H12 118.6 . . ?
N3 C13 C8 120.1(4) . . ?
N3 C13 C12 123.7(4) . . ?
C12 C13 C8 116.3(4) . . ?
P1 C14 H14A 108.6 . . ?
P1 C14 H14B 108.6 . . ?
N3 C14 P1 114.8(3) . . ?
N3 C14 H14A 108.6 . . ?
N3 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
P1 C15 H15 108.5 . . ?
C16 C15 P1 109.7(4) . . ?
C16 C15 H15 108.5 . . ?
C16 C15 C17 110.5(5) . . ?
C17 C15 P1 111.0(4) . . ?
C17 C15 H15 108.5 . . ?
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 . . ?
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 . . ?
P1 C18 H18 106.0 . . ?
C19 C18 P1 110.5(3) . . ?
C19 C18 H18 106.0 . . ?
C19 C18 C20 111.4(5) . . ?
C20 C18 P1 116.3(4) . . ?
C20 C18 H18 106.0 . . ?
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 . . ?
N2 C21 H21A 108.3 . . ?
N2 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 N2 116.1(4) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 C27 120.1(5) . . ?
C27 C22 C21 119.4(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
N4 C27 C22 119.5(4) . . ?
N4 C27 C26 123.1(4) . . ?
C22 C27 C26 117.4(4) . . ?
P2 C28 H28A 109.7 . . ?
P2 C28 H28B 109.7 . . ?
N4 C28 P2 109.8(3) . . ?
N4 C28 H28A 109.7 . . ?
N4 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
P2 C29 H29 107.5 . . ?
C30 C29 P2 113.4(3) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 P2 110.9(3) . . ?
C31 C29 H29 107.5 . . ?
C31 C29 C30 109.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P2 C32 H32 105.8 . . ?
C33 C32 P2 115.4(4) . . ?
C33 C32 H32 105.8 . . ?
C34 C32 P2 113.7(4) . . ?
C34 C32 H32 105.8 . . ?
C34 C32 C33 109.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 Ni1 175.8(4) . . ?
N5 C36 C37 117.9(4) . . ?
N5 C36 C41 119.9(5) . . ?
C37 C36 C41 122.2(4) . . ?
C36 C37 C38 116.8(5) . . ?
C36 C37 C42 120.5(5) . . ?
C38 C37 C42 122.8(6) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(6) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 117.4(5) . . ?
C36 C41 C43 120.7(5) . . ?
C40 C41 C43 121.8(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 C14 N3 -25.9(5) . . . . ?
Ni1 P1 C15 C16 69.8(4) . . . . ?
Ni1 P1 C15 C17 -52.6(4) . . . . ?
Ni1 P1 C18 C19 -60.9(4) . . . . ?
Ni1 P1 C18 C20 170.8(4) . . . . ?
Ni1 P2 C28 N4 -35.1(4) . . . . ?
Ni1 P2 C29 C30 77.5(4) . . . . ?
Ni1 P2 C29 C31 -46.5(4) . . . . ?
Ni1 P2 C32 C33 -179.4(4) . . . . ?
Ni1 P2 C32 C34 52.7(5) . . . . ?
Ni1 C1 C2 C3 -172.2(4) . . . . ?
Sc1 P1 C14 N3 -2.1(3) . . . . ?
Sc1 P1 C15 C16 3.7(5) . . . . ?
Sc1 P1 C15 C17 -118.7(4) . . . . ?
Sc1 P1 C18 C19 1.0(5) . . . . ?
Sc1 P1 C18 C20 -127.2(4) . . . . ?
Sc1 P2 C28 N4 -19.3(2) . . . . ?
Sc1 P2 C29 C30 18.7(4) . . . . ?
Sc1 P2 C29 C31 -105.4(4) . . . . ?
Sc1 P2 C32 C33 -112.8(5) . . . . ?
Sc1 P2 C32 C34 119.4(4) . . . . ?
Sc1 N1 C1 Ni1 4.3(3) . . . . ?
Sc1 N1 C1 C2 -170.8(3) . . . . ?
Sc1 N1 C5 C4 166.3(4) . . . . ?
Sc1 N1 C5 C6 -15.6(6) . . . . ?
Sc1 N2 C6 C5 -28.4(5) . . . . ?
Sc1 N2 C7 C8 -63.4(5) . . . . ?
Sc1 N2 C21 C22 -63.2(4) . . . . ?
Sc1 N3 C13 C8 -17.3(6) . . . . ?
Sc1 N3 C13 C12 162.1(4) . . . . ?
Sc1 N3 C14 P1 2.9(4) . . . . ?
Sc1 N4 C27 C22 -44.7(5) . . . . ?
Sc1 N4 C27 C26 134.2(4) . . . . ?
Sc1 N4 C28 P2 32.0(4) . . . . ?
N1 C1 C2 C3 1.9(6) . . . . ?
N1 C5 C6 N2 28.2(6) . . . . ?
N2 C7 C8 C9 -128.4(5) . . . . ?
N2 C7 C8 C13 57.5(7) . . . . ?
N2 C21 C22 C23 -113.8(5) . . . . ?
N2 C21 C22 C27 70.5(5) . . . . ?
N5 C36 C37 C38 -179.9(5) . . . . ?
N5 C36 C37 C42 0.1(8) . . . . ?
N5 C36 C41 C40 179.1(4) . . . . ?
N5 C36 C41 C43 -1.6(8) . . . . ?
C1 N1 C5 C4 -0.5(7) . . . . ?
C1 N1 C5 C6 177.6(4) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C3 C4 C5 C6 -176.3(5) . . . . ?
C4 C5 C6 N2 -153.9(5) . . . . ?
C5 N1 C1 Ni1 174.0(4) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
C6 N2 C7 C8 59.8(5) . . . . ?
C6 N2 C21 C22 176.7(4) . . . . ?
C7 N2 C6 C5 -150.6(4) . . . . ?
C7 N2 C21 C22 54.0(5) . . . . ?
C7 C8 C9 C10 -172.3(6) . . . . ?
C7 C8 C13 N3 -10.5(7) . . . . ?
C7 C8 C13 C12 170.0(5) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C8 C13 N3 175.4(4) . . . . ?
C9 C8 C13 C12 -4.1(7) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C11 C12 C13 N3 -176.2(5) . . . . ?
C11 C12 C13 C8 3.3(8) . . . . ?
C13 N3 C14 P1 165.7(3) . . . . ?
C13 C8 C9 C10 2.2(9) . . . . ?
C14 P1 C15 C16 -68.4(4) . . . . ?
C14 P1 C15 C17 169.2(4) . . . . ?
C14 P1 C18 C19 69.9(4) . . . . ?
C14 P1 C18 C20 -58.4(4) . . . . ?
C14 N3 C13 C8 -174.1(4) . . . . ?
C14 N3 C13 C12 5.3(6) . . . . ?
C15 P1 C14 N3 109.2(4) . . . . ?
C15 P1 C18 C19 171.1(4) . . . . ?
C15 P1 C18 C20 42.8(4) . . . . ?
C18 P1 C14 N3 -144.6(4) . . . . ?
C18 P1 C15 C16 -169.7(4) . . . . ?
C18 P1 C15 C17 67.9(4) . . . . ?
C21 N2 C6 C5 88.9(5) . . . . ?
C21 N2 C7 C8 -178.7(4) . . . . ?
C21 C22 C23 C24 -175.1(5) . . . . ?
C21 C22 C27 N4 -7.5(6) . . . . ?
C21 C22 C27 C26 173.6(4) . . . . ?
C22 C23 C24 C25 1.4(9) . . . . ?
C23 C22 C27 N4 176.7(4) . . . . ?
C23 C22 C27 C26 -2.2(6) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 N4 -177.0(4) . . . . ?
C25 C26 C27 C22 1.9(7) . . . . ?
C27 N4 C28 P2 -165.4(3) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?
C28 P2 C29 C30 -52.2(4) . . . . ?
C28 P2 C29 C31 -176.3(4) . . . . ?
C28 P2 C32 C33 -49.5(5) . . . . ?
C28 P2 C32 C34 -177.3(4) . . . . ?
C28 N4 C27 C22 154.2(4) . . . . ?
C28 N4 C27 C26 -27.0(6) . . . . ?
C29 P2 C28 N4 90.9(3) . . . . ?
C29 P2 C32 C33 54.1(5) . . . . ?
C29 P2 C32 C34 -73.8(5) . . . . ?
C32 P2 C28 N4 -164.4(3) . . . . ?
C32 P2 C29 C30 -152.9(4) . . . . ?
C32 P2 C29 C31 83.0(4) . . . . ?
C36 C37 C38 C39 0.1(10) . . . . ?
C37 C36 C41 C40 -1.1(7) . . . . ?
C37 C36 C41 C43 178.2(6) . . . . ?
C37 C38 C39 C40 0.2(11) . . . . ?
C38 C39 C40 C41 -1.0(10) . . . . ?
C39 C40 C41 C36 1.5(8) . . . . ?
C39 C40 C41 C43 -177.9(6) . . . . ?
C41 C36 C37 C38 0.4(8) . . . . ?
C41 C36 C37 C42 -179.6(6) . . . . ?
C42 C37 C38 C39 -179.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
 by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
