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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2025191'
loop_
_audit_author_name
_audit_author_address
'Marcel-Philip Luecke'
;TU Berlin
Germany
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N4 P2'
_chemical_formula_weight         574.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5552(5)
_cell_length_b                   9.5169(6)
_cell_length_c                   11.8279(6)
_cell_angle_alpha                76.651(5)
_cell_angle_beta                 84.110(5)
_cell_angle_gamma                72.543(6)
_cell_volume                     788.85(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3054
_cell_measurement_theta_min      3.8230
_cell_measurement_theta_max      73.5770

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.463
_shelx_estimated_absorpt_T_min   0.454
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.12488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.664
_oxdiff_exptl_absorpt_empirical_full_max 5.190
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4857
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.843
_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_full        67.486
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2831
_reflns_number_gt                2667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.2876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57881(5) 0.77927(4) 0.73333(3) 0.02100(14) Uani 1 1 d . . . . .
N1 N 0.58590(19) 0.71601(14) 0.60959(11) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.3260(2) 0.85969(16) 0.76110(12) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.61554(17) 0.60282(14) 0.82112(10) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.1961(2) 0.84700(19) 0.69104(14) 0.0294(3) Uani 1 1 d . . . . .
H2 H 0.238012 0.789101 0.632895 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0077(2) 0.9164(2) 0.70378(15) 0.0363(4) Uani 1 1 d . . . . .
H3 H -0.078060 0.902890 0.656732 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0549(2) 1.0054(2) 0.78543(15) 0.0349(4) Uani 1 1 d . . . . .
H4 H -0.183704 1.053377 0.794752 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0716(2) 1.02383(18) 0.85325(13) 0.0280(3) Uani 1 1 d . . . . .
H5 H 0.028490 1.087234 0.907647 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2616(2) 0.95136(16) 0.84372(12) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.38687(19) 0.97484(16) 0.92261(11) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.5145(2) 0.85462(16) 0.99035(12) 0.0229(3) Uani 1 1 d . . . . .
H8 H 0.525854 0.754387 0.984471 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6247(2) 0.87963(16) 1.06587(12) 0.0236(3) Uani 1 1 d . . . . .
H9 H 0.710191 0.795902 1.110973 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6409(2) 0.79312(18) 0.49529(13) 0.0322(4) Uani 1 1 d . . . . .
H10 H 0.629604 0.898628 0.501170 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5088(4) 0.8036(2) 0.40290(16) 0.0541(6) Uani 1 1 d . . . . .
H11A H 0.520175 0.702326 0.391801 0.081 Uiso 1 1 calc R U . . .
H11B H 0.540216 0.865269 0.329487 0.081 Uiso 1 1 calc R U . . .
H11C H 0.381039 0.850018 0.427874 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8421(3) 0.7233(2) 0.45996(19) 0.0585(6) Uani 1 1 d . . . . .
H12A H 0.923232 0.717677 0.521413 0.088 Uiso 1 1 calc R U . . .
H12B H 0.875525 0.785599 0.387502 0.088 Uiso 1 1 calc R U . . .
H12C H 0.857161 0.621668 0.448223 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5850(3) 0.55932(18) 0.62853(14) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.705789 0.496158 0.603370 0.040 Uiso 1 1 calc R U . . .
H13B H 0.485579 0.550378 0.584630 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5496(2) 0.51055(17) 0.76018(13) 0.0292(3) Uani 1 1 d . . . . .
H14A H 0.415265 0.524067 0.777459 0.035 Uiso 1 1 calc R U . . .
H14B H 0.616248 0.402700 0.787050 0.035 Uiso 1 1 calc R U . . .
C15 C 0.8005(2) 0.53602(17) 0.87276(14) 0.0282(3) Uani 1 1 d . . . . .
H15 H 0.826537 0.615182 0.905829 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7955(2) 0.4050(2) 0.97395(14) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.692677 0.438118 1.028336 0.055 Uiso 1 1 calc R U . . .
H16B H 0.912894 0.370375 1.014145 0.055 Uiso 1 1 calc R U . . .
H16C H 0.777613 0.322223 0.944511 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9601(2) 0.4888(2) 0.78659(17) 0.0406(4) Uani 1 1 d . . . . .
H17A H 0.946371 0.404066 0.757909 0.061 Uiso 1 1 calc R U . . .
H17B H 1.078396 0.458257 0.825430 0.061 Uiso 1 1 calc R U . . .
H17C H 0.958191 0.573814 0.721102 0.061 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
P1 N1 1.6966(12) . ?
P1 N2 1.7174(13) . ?
P1 C1 1.8581(15) . ?
N1 C13 1.4579(19) . ?
N1 C10 1.4657(19) . ?
C1 C2 1.396(2) . ?
C1 C6 1.412(2) . ?
N2 C14 1.4721(19) . ?
N2 C15 1.4808(19) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.490(2) . ?
C7 C8 1.398(2) . ?
C7 C9 1.399(2) 2_677 ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.521(3) . ?
C10 C12 1.523(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.538(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(2) . ?
C15 C17 1.526(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 93.62(6) . . ?
N1 P1 C1 102.87(7) . . ?
N2 P1 C1 100.59(6) . . ?
C13 N1 C10 120.15(12) . . ?
C13 N1 P1 114.40(10) . . ?
C10 N1 P1 123.32(10) . . ?
C2 C1 C6 118.10(13) . . ?
C2 C1 P1 120.79(11) . . ?
C6 C1 P1 120.63(11) . . ?
C14 N2 C15 117.41(12) . . ?
C14 N2 P1 107.52(9) . . ?
C15 N2 P1 115.87(10) . . ?
C3 C2 C1 121.97(15) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 119.67(15) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.47(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.59(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.14(14) . . ?
C5 C6 C7 117.78(13) . . ?
C1 C6 C7 123.08(13) . . ?
C8 C7 C9 117.48(13) . 2_677 ?
C8 C7 C6 122.18(13) . . ?
C9 C7 C6 120.30(13) 2_677 . ?
C9 C8 C7 120.91(13) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C7 121.61(13) . 2_677 ?
C8 C9 H9 119.2 . . ?
C7 C9 H9 119.2 2_677 . ?
N1 C10 C11 111.16(15) . . ?
N1 C10 C12 112.90(14) . . ?
C11 C10 C12 111.57(17) . . ?
N1 C10 H10 106.9 . . ?
C11 C10 H10 106.9 . . ?
C12 C10 H10 106.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 105.40(12) . . ?
N1 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
N1 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
N2 C14 C13 109.08(12) . . ?
N2 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N2 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 C16 110.05(13) . . ?
N2 C15 C17 114.74(13) . . ?
C16 C15 C17 110.93(13) . . ?
N2 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C17 C15 H15 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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 2025194'
loop_
_audit_author_name
_audit_author_address
'Marcel-Philip Luecke'
;TU Berlin
Germany
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58 N4 Si2'
_chemical_formula_weight         747.16

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'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                   25.0720(15)
_cell_length_b                   9.1667(4)
_cell_length_c                   19.7603(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.889(6)
_cell_angle_gamma                90
_cell_volume                     4474.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2387
_cell_measurement_theta_min      3.5320
_cell_measurement_theta_max      72.8060

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_T_min  0.45220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16755
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         26.230
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4440
_reflns_number_gt                2589
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+3.8092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     302
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.06967(4) 0.30375(10) 0.09641(5) 0.0412(3) Uani 0.898(3) 1 d . . P A 1
N2 N 0.10302(11) 0.2969(3) 0.01912(13) 0.0465(6) Uani 1 1 d . . . . .
C1 C 0.12157(13) 0.4342(3) 0.02886(16) 0.0428(7) Uani 1 1 d . . . . .
N1 N 0.11146(12) 0.4730(3) 0.09049(13) 0.0477(7) Uani 1 1 d . . . . .
C2 C 0.12180(13) 0.1943(3) 0.16121(16) 0.0445(7) Uani 1 1 d . . . . .
C3 C 0.17619(14) 0.1916(4) 0.15358(18) 0.0538(8) Uani 1 1 d . . . . .
H3 H 0.187497 0.253416 0.120145 0.065 Uiso 1 1 calc R U . . .
C4 C 0.21415(15) 0.1032(4) 0.19241(19) 0.0585(9) Uani 1 1 d . . . . .
H4 H 0.250796 0.105439 0.185828 0.070 Uiso 1 1 calc R U . . .
C5 C 0.19859(16) 0.0111(4) 0.24107(19) 0.0587(9) Uani 1 1 d . . . . .
H5 H 0.224175 -0.052112 0.267341 0.070 Uiso 1 1 calc R U . . .
C6 C 0.14580(15) 0.0125(3) 0.25080(17) 0.0520(8) Uani 1 1 d . . . . .
H6 H 0.135225 -0.050188 0.284438 0.062 Uiso 1 1 calc R U . . .
C7 C 0.10687(14) 0.1037(3) 0.21257(15) 0.0435(7) Uani 1 1 d . . . . .
C8 C 0.05159(14) 0.1032(3) 0.23004(15) 0.0442(7) Uani 1 1 d . . . . .
C9 C 0.02538(14) 0.2337(3) 0.24050(16) 0.0485(8) Uani 1 1 d . . . . .
H9 H 0.042609 0.323948 0.234497 0.058 Uiso 1 1 calc R U . . .
C10 C 0.02531(13) -0.0267(3) 0.24039(16) 0.0462(8) Uani 1 1 d . . . . .
H10 H 0.042413 -0.116962 0.234151 0.055 Uiso 1 1 calc R U . . .
C11 C 0.10299(15) 0.1961(4) -0.03926(18) 0.0612(10) Uani 1 1 d D . . . .
C12 C 0.1593(2) 0.1357(8) -0.0395(4) 0.075(2) Uani 0.743(9) 1 d D U P B 3
H12A H 0.183687 0.215400 -0.046818 0.112 Uiso 0.743(9) 1 calc R U P B 3
H12B H 0.157860 0.063963 -0.076562 0.112 Uiso 0.743(9) 1 calc R U P B 3
H12C H 0.172608 0.088592 0.004681 0.112 Uiso 0.743(9) 1 calc R U P B 3
C13 C 0.0807(3) 0.2697(6) -0.1081(3) 0.0647(17) Uani 0.743(9) 1 d D U P B 3
H13A H 0.047214 0.321993 -0.104221 0.097 Uiso 0.743(9) 1 calc R U P B 3
H13B H 0.073017 0.195350 -0.144065 0.097 Uiso 0.743(9) 1 calc R U P B 3
H13C H 0.107468 0.338746 -0.119835 0.097 Uiso 0.743(9) 1 calc R U P B 3
C14 C 0.0625(2) 0.0740(5) -0.0296(3) 0.0651(18) Uani 0.743(9) 1 d D U P B 3
H14A H 0.073462 0.028419 0.015527 0.098 Uiso 0.743(9) 1 calc R U P B 3
H14B H 0.062130 0.000317 -0.065608 0.098 Uiso 0.743(9) 1 calc R U P B 3
H14C H 0.026176 0.115714 -0.032534 0.098 Uiso 0.743(9) 1 calc R U P B 3
C15 C 0.12126(13) 0.6120(3) 0.12802(16) 0.0494(8) Uani 1 1 d D . . . .
C16 C 0.0899(6) 0.7373(9) 0.0917(4) 0.097(4) Uani 0.75(2) 1 d D . P C 5
H16A H 0.102878 0.757150 0.048530 0.146 Uiso 0.75(2) 1 calc R U P C 5
H16B H 0.095046 0.824133 0.120969 0.146 Uiso 0.75(2) 1 calc R U P C 5
H16C H 0.051352 0.712228 0.081763 0.146 Uiso 0.75(2) 1 calc R U P C 5
C17 C 0.1024(5) 0.5892(6) 0.1963(3) 0.063(2) Uani 0.75(2) 1 d D . P C 5
H17A H 0.063335 0.570869 0.188171 0.094 Uiso 0.75(2) 1 calc R U P C 5
H17B H 0.110355 0.676775 0.224705 0.094 Uiso 0.75(2) 1 calc R U P C 5
H17C H 0.121406 0.505431 0.220029 0.094 Uiso 0.75(2) 1 calc R U P C 5
C18 C 0.1817(3) 0.6423(15) 0.1405(6) 0.095(3) Uani 0.75(2) 1 d D . P C 5
H18A H 0.201283 0.555443 0.160230 0.142 Uiso 0.75(2) 1 calc R U P C 5
H18B H 0.189746 0.724289 0.172411 0.142 Uiso 0.75(2) 1 calc R U P C 5
H18C H 0.193146 0.666584 0.096835 0.142 Uiso 0.75(2) 1 calc R U P C 5
C19 C 0.14389(14) 0.5271(3) -0.02141(16) 0.0449(7) Uani 1 1 d . . . . .
C20 C 0.19833(15) 0.5232(4) -0.02390(19) 0.0577(9) Uani 1 1 d . . . . .
H20 H 0.221688 0.462719 0.007132 0.069 Uiso 1 1 calc R U . . .
C21 C 0.21927(16) 0.6071(5) -0.0715(2) 0.0678(11) Uani 1 1 d . . . . .
H21 H 0.256925 0.603847 -0.072991 0.081 Uiso 1 1 calc R U . . .
C22 C 0.18596(17) 0.6945(4) -0.1165(2) 0.0657(10) Uani 1 1 d . . . . .
H22 H 0.200341 0.751179 -0.149356 0.079 Uiso 1 1 calc R U . . .
C23 C 0.13186(16) 0.6997(4) -0.11380(19) 0.0631(10) Uani 1 1 d . . . . .
H23 H 0.108903 0.761521 -0.144603 0.076 Uiso 1 1 calc R U . . .
C24 C 0.10993(15) 0.6160(4) -0.06673(18) 0.0553(9) Uani 1 1 d . . . . .
H24 H 0.072232 0.619598 -0.065571 0.066 Uiso 1 1 calc R U . . .
Si1B Si 0.0223(3) 0.1140(8) 0.0659(4) 0.036(2) Uiso 0.102(3) 1 d . . P A 2
C12B C 0.1182(12) 0.0463(13) -0.0059(10) 0.125(10) Uani 0.257(9) 1 d D U P B 4
H12D H 0.149992 0.057035 0.030291 0.188 Uiso 0.257(9) 1 calc R U P B 4
H12E H 0.126563 -0.021800 -0.040874 0.188 Uiso 0.257(9) 1 calc R U P B 4
H12F H 0.087784 0.008573 0.014007 0.188 Uiso 0.257(9) 1 calc R U P B 4
C13B C 0.1584(6) 0.213(3) -0.0627(14) 0.123(10) Uani 0.257(9) 1 d D U P B 4
H13D H 0.157018 0.296686 -0.094093 0.185 Uiso 0.257(9) 1 calc R U P B 4
H13E H 0.166719 0.124489 -0.086420 0.185 Uiso 0.257(9) 1 calc R U P B 4
H13F H 0.186610 0.230052 -0.022565 0.185 Uiso 0.257(9) 1 calc R U P B 4
C14B C 0.0602(9) 0.219(3) -0.1028(10) 0.119(10) Uani 0.257(9) 1 d D U P B 4
H14D H 0.024285 0.199622 -0.091607 0.179 Uiso 0.257(9) 1 calc R U P B 4
H14E H 0.066947 0.152563 -0.139220 0.179 Uiso 0.257(9) 1 calc R U P B 4
H14F H 0.061766 0.320160 -0.118615 0.179 Uiso 0.257(9) 1 calc R U P B 4
C16B C 0.0735(8) 0.709(3) 0.1016(16) 0.076(8) Uiso 0.25(2) 1 d D . P C 6
H16D H 0.070767 0.722361 0.051853 0.115 Uiso 0.25(2) 1 calc R U P C 6
H16E H 0.078639 0.804579 0.124332 0.115 Uiso 0.25(2) 1 calc R U P C 6
H16F H 0.040221 0.664349 0.111355 0.115 Uiso 0.25(2) 1 calc R U P C 6
C17B C 0.1277(11) 0.581(3) 0.2044(5) 0.061(6) Uiso 0.25(2) 1 d D . P C 6
H17D H 0.095521 0.529914 0.214128 0.091 Uiso 0.25(2) 1 calc R U P C 6
H17E H 0.132050 0.673112 0.229923 0.091 Uiso 0.25(2) 1 calc R U P C 6
H17F H 0.159753 0.519800 0.218588 0.091 Uiso 0.25(2) 1 calc R U P C 6
C18B C 0.1702(6) 0.699(2) 0.1170(11) 0.055(5) Uiso 0.25(2) 1 d D . P C 6
H18D H 0.202327 0.635827 0.125211 0.082 Uiso 0.25(2) 1 calc R U P C 6
H18E H 0.175347 0.781078 0.149021 0.082 Uiso 0.25(2) 1 calc R U P C 6
H18F H 0.164766 0.735018 0.069726 0.082 Uiso 0.25(2) 1 calc R U P C 6


_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
Si1 N2 1.864(3) . ?
Si1 N1 1.887(3) . ?
Si1 C2 1.944(3) . ?
Si1 C1 2.345(3) . ?
N2 C1 1.344(4) . ?
N2 C11 1.478(4) . ?
C1 N1 1.334(4) . ?
C1 C19 1.489(4) . ?
N1 C15 1.473(4) . ?
C2 C3 1.398(5) . ?
C2 C7 1.411(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.370(5) . ?
C6 C7 1.403(5) . ?
C7 C8 1.485(4) . ?
C8 C10 1.393(4) . ?
C8 C9 1.397(4) . ?
C9 C9 1.388(6) 2 ?
C10 C10 1.386(6) 2 ?
C11 C12 1.516(5) . ?
C11 C14B 1.520(8) . ?
C11 C13 1.535(5) . ?
C11 C12B 1.542(8) . ?
C11 C14 1.545(5) . ?
C11 C13B 1.547(8) . ?
C15 C16 1.503(5) . ?
C15 C18B 1.508(8) . ?
C15 C16B 1.513(8) . ?
C15 C17B 1.517(8) . ?
C15 C17 1.518(5) . ?
C15 C18 1.519(5) . ?
C19 C20 1.375(5) . ?
C19 C24 1.389(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.369(5) . ?
C22 C23 1.367(5) . ?
C23 C24 1.390(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 N1 69.19(11) . . ?
N2 Si1 C2 100.19(13) . . ?
N1 Si1 C2 98.48(13) . . ?
N2 Si1 C1 34.92(11) . . ?
N1 Si1 C1 34.65(11) . . ?
C2 Si1 C1 105.19(13) . . ?
C1 N2 C11 130.6(3) . . ?
C1 N2 Si1 92.5(2) . . ?
C11 N2 Si1 136.1(2) . . ?
N1 C1 N2 105.4(3) . . ?
N1 C1 C19 127.5(3) . . ?
N2 C1 C19 126.9(3) . . ?
N1 C1 Si1 53.52(16) . . ?
N2 C1 Si1 52.55(16) . . ?
C19 C1 Si1 168.6(2) . . ?
C1 N1 C15 130.4(3) . . ?
C1 N1 Si1 91.83(19) . . ?
C15 N1 Si1 136.6(2) . . ?
C3 C2 C7 116.8(3) . . ?
C3 C2 Si1 119.7(2) . . ?
C7 C2 Si1 123.1(2) . . ?
C4 C3 C2 122.9(3) . . ?
C3 C4 C5 119.7(4) . . ?
C6 C5 C4 119.1(3) . . ?
C5 C6 C7 122.0(3) . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 C8 117.6(3) . . ?
C2 C7 C8 122.8(3) . . ?
C10 C8 C9 117.6(3) . . ?
C10 C8 C7 121.4(3) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C9 C8 121.11(19) 2 . ?
C10 C10 C8 121.25(19) 2 . ?
N2 C11 C12 110.8(4) . . ?
N2 C11 C14B 117.6(12) . . ?
N2 C11 C13 111.6(3) . . ?
C12 C11 C13 110.8(5) . . ?
N2 C11 C12B 104.9(8) . . ?
C14B C11 C12B 124.4(14) . . ?
N2 C11 C14 105.6(3) . . ?
C12 C11 C14 111.6(4) . . ?
C13 C11 C14 106.3(4) . . ?
N2 C11 C13B 106.9(8) . . ?
C14B C11 C13B 106.3(15) . . ?
C12B C11 C13B 92.9(15) . . ?
N1 C15 C16 113.1(4) . . ?
N1 C15 C18B 116.9(8) . . ?
N1 C15 C16B 106.4(13) . . ?
C18B C15 C16B 104.8(12) . . ?
N1 C15 C17B 108.6(9) . . ?
C18B C15 C17B 106.9(11) . . ?
C16B C15 C17B 113.4(14) . . ?
N1 C15 C17 106.1(3) . . ?
C16 C15 C17 108.2(5) . . ?
N1 C15 C18 108.4(4) . . ?
C16 C15 C18 111.3(6) . . ?
C17 C15 C18 109.6(5) . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 C1 119.9(3) . . ?
C24 C19 C1 120.5(3) . . ?
C19 C20 C21 120.2(3) . . ?
C22 C21 C20 120.4(4) . . ?
C23 C22 C21 119.6(3) . . ?
C22 C23 C24 121.0(3) . . ?
C19 C24 C23 119.1(3) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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 2025193'
loop_
_audit_author_name
_audit_author_address
'Marcel-Philip Luecke'
;TU Berlin
Germany
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 N4 Ni P2'
_chemical_formula_weight         633.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1955(3)
_cell_length_b                   10.3773(3)
_cell_length_c                   16.0898(6)
_cell_angle_alpha                76.412(3)
_cell_angle_beta                 80.446(3)
_cell_angle_gamma                88.451(3)
_cell_volume                     1631.60(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7617
_cell_measurement_theta_min      4.3590
_cell_measurement_theta_max      73.5170
_exptl_absorpt_correction_T_min  0.56070
_exptl_absorpt_correction_T_max  1.00000

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.681
_oxdiff_exptl_absorpt_empirical_full_max 1.765
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10913
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_full        67.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5876
_reflns_number_gt                5594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.7207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5876
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.62833(2) 0.70280(2) 0.29625(2) 0.01734(9) Uani 1 1 d . . . . .
P1 P 0.81741(4) 0.72990(4) 0.33381(2) 0.01905(10) Uani 1 1 d . . . . .
N1 N 0.93056(14) 0.61207(14) 0.36366(9) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.44841(15) 0.78124(15) 0.31488(10) 0.0193(3) Uani 1 1 d . . . . .
P2 P 0.58045(4) 0.63006(3) 0.19045(2) 0.01725(10) Uani 1 1 d . . . . .
N2 N 0.93298(13) 0.82223(14) 0.25591(8) 0.0235(3) Uani 1 1 d . . . . .
C2 C 0.52021(15) 0.79307(15) 0.38142(10) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.49968(14) 0.48177(13) 0.20851(9) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.381(2) 0.7164(19) 0.3264(12) 0.023(5) Uiso 1 1 d . . . . .
H15 H 0.515(2) 1.081(2) 0.1889(13) 0.029(5) Uiso 1 1 d . . . . .
H18 H 0.5071(19) 0.7303(19) 0.4368(13) 0.024(5) Uiso 1 1 d . . . . .
C3 C 0.59061(15) 0.91458(16) 0.37464(10) 0.0217(3) Uani 1 1 d . . . . .
N4 N 0.69232(14) 0.58691(13) 0.11213(9) 0.0268(3) Uani 1 1 d . . . . .
C4 C 0.57710(16) 1.02272(16) 0.30933(11) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.611813 1.106519 0.309841 0.029 Uiso 1 1 calc R U . . .
C5 C 0.51068(16) 1.00932(15) 0.24037(10) 0.0234(3) Uani 1 1 d . . . . .
C6 C 0.45627(15) 0.89043(15) 0.23922(10) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.42347(15) 0.86459(15) 0.15864(10) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.46688(15) 0.74777(15) 0.13242(10) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.43314(17) 0.72666(17) 0.05579(11) 0.0270(3) Uani 1 1 d . . . . .
H9 H 0.460285 0.647382 0.038354 0.032 Uiso 1 1 calc R U . . .
C10 C 0.36106(17) 0.81866(18) 0.00477(11) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.337398 0.801492 -0.046317 0.035 Uiso 1 1 calc R U . . .
C11 C 0.32367(17) 0.93608(17) 0.02878(11) 0.0278(4) Uani 1 1 d . . . . .
H11 H 0.277451 1.001224 -0.007127 0.033 Uiso 1 1 calc R U . . .
C12 C 0.35371(16) 0.95813(16) 0.10493(11) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.326599 1.038235 0.121255 0.030 Uiso 1 1 calc R U . . .
C13 C 0.69233(16) 0.90704(16) 0.43180(10) 0.0239(3) Uani 1 1 d . . . . .
C14 C 0.79758(16) 0.81700(16) 0.42410(10) 0.0231(3) Uani 1 1 d . . . . .
C15 C 0.89178(18) 0.80621(18) 0.47955(11) 0.0298(4) Uani 1 1 d . . . . .
H15A H 0.962899 0.745755 0.475504 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8825(2) 0.8829(2) 0.54036(11) 0.0377(4) Uani 1 1 d . . . . .
H16 H 0.945987 0.872962 0.578383 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7816(2) 0.9732(2) 0.54586(12) 0.0397(5) Uani 1 1 d . . . . .
H17 H 0.776562 1.026391 0.586948 0.048 Uiso 1 1 calc R U . . .
C18 C 0.68701(19) 0.98653(19) 0.49114(11) 0.0327(4) Uani 1 1 d . . . . .
H18A H 0.618590 1.050037 0.494261 0.039 Uiso 1 1 calc R U . . .
C19 C 0.89445(19) 0.47138(18) 0.39690(12) 0.0349(4) Uani 1 1 d . . . . .
H19 H 0.972276 0.426093 0.421213 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7784(2) 0.4546(2) 0.47125(13) 0.0430(5) Uani 1 1 d . . . . .
H20A H 0.799490 0.499158 0.514892 0.065 Uiso 1 1 calc R U . . .
H20B H 0.762156 0.360046 0.497546 0.065 Uiso 1 1 calc R U . . .
H20C H 0.698732 0.493897 0.449324 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8661(3) 0.4023(2) 0.32786(16) 0.0498(5) Uani 1 1 d . . . . .
H21A H 0.789660 0.443637 0.302732 0.075 Uiso 1 1 calc R U . . .
H21B H 0.846328 0.308297 0.354226 0.075 Uiso 1 1 calc R U . . .
H21C H 0.944222 0.410599 0.282217 0.075 Uiso 1 1 calc R U . . .
C22 C 1.06240(17) 0.6426(2) 0.31060(13) 0.0375(4) Uani 1 1 d . . . . .
H22A H 1.074759 0.596553 0.262533 0.045 Uiso 1 1 calc R U . . .
H22B H 1.133116 0.614429 0.346187 0.045 Uiso 1 1 calc R U . . .
C23 C 1.06708(17) 0.7915(2) 0.27554(12) 0.0354(4) Uani 1 1 d . . . . .
H23A H 1.087235 0.837558 0.319384 0.043 Uiso 1 1 calc R U . . .
H23B H 1.134805 0.817226 0.222669 0.043 Uiso 1 1 calc R U . . .
C24 C 0.90298(17) 0.95772(16) 0.21159(11) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.804099 0.963546 0.215999 0.032 Uiso 1 1 calc R U . . .
C25 C 0.96113(18) 0.98423(18) 0.11555(11) 0.0300(4) Uani 1 1 d . . . . .
H25A H 1.058411 0.981277 0.108611 0.045 Uiso 1 1 calc R U . . .
H25B H 0.933800 1.071976 0.085927 0.045 Uiso 1 1 calc R U . . .
H25C H 0.928584 0.916490 0.090321 0.045 Uiso 1 1 calc R U . . .
C26 C 0.9477(3) 1.0656(2) 0.25137(13) 0.0466(5) Uani 1 1 d . . . . .
H26A H 0.906747 1.049373 0.312519 0.070 Uiso 1 1 calc R U . . .
H26B H 0.920345 1.152404 0.220229 0.070 Uiso 1 1 calc R U . . .
H26C H 1.044766 1.064392 0.246877 0.070 Uiso 1 1 calc R U . . .
C27 C 0.2899(2) 0.3548(2) 0.26109(15) 0.0465(5) Uani 1 1 d . . . . .
H27A H 0.262838 0.400192 0.206044 0.070 Uiso 1 1 calc R U . . .
H27B H 0.212104 0.341147 0.307199 0.070 Uiso 1 1 calc R U . . .
H27C H 0.328090 0.268783 0.255966 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4445(2) 0.3690(2) 0.36490(13) 0.0465(5) Uani 1 1 d . . . . .
H28A H 0.488454 0.286896 0.356249 0.070 Uiso 1 1 calc R U . . .
H28B H 0.369878 0.347923 0.413029 0.070 Uiso 1 1 calc R U . . .
H28C H 0.508336 0.426856 0.378414 0.070 Uiso 1 1 calc R U . . .
C29 C 0.39333(17) 0.43910(16) 0.28297(11) 0.0268(3) Uani 1 1 d . . . . .
H29 H 0.347593 0.520952 0.294782 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5771(2) 0.38558(18) 0.17177(14) 0.0457(5) Uani 1 1 d . . . . .
H30A H 0.518828 0.329323 0.151098 0.055 Uiso 1 1 calc R U . . .
H30B H 0.623226 0.327837 0.215906 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6754(2) 0.45771(18) 0.09851(14) 0.0393(5) Uani 1 1 d . . . . .
H31A H 0.761146 0.410498 0.096385 0.047 Uiso 1 1 calc R U . . .
H31B H 0.642943 0.464211 0.043008 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8001(2) 0.6935(2) -0.03585(13) 0.0441(5) Uani 1 1 d . . . . .
H32A H 0.818951 0.608827 -0.052176 0.066 Uiso 1 1 calc R U . . .
H32B H 0.868299 0.759141 -0.068542 0.066 Uiso 1 1 calc R U . . .
H32C H 0.712560 0.724547 -0.049050 0.066 Uiso 1 1 calc R U . . .
C33 C 0.80075(17) 0.67475(16) 0.06088(11) 0.0284(4) Uani 1 1 d . . . . .
H33 H 0.785066 0.763490 0.074742 0.034 Uiso 1 1 calc R U . . .
C34 C 0.93495(19) 0.6277(2) 0.08437(14) 0.0402(4) Uani 1 1 d . . . . .
H34A H 0.935071 0.624850 0.145661 0.060 Uiso 1 1 calc R U . . .
H34B H 1.004796 0.688932 0.048466 0.060 Uiso 1 1 calc R U . . .
H34C H 0.951665 0.538774 0.074137 0.060 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 C1 1.9921(15) . ?
Ni1 C2 2.0041(15) . ?
Ni1 P2 2.1461(4) . ?
Ni1 P1 2.1579(5) . ?
P1 N2 1.6983(13) . ?
P1 N1 1.6996(14) . ?
P1 C14 1.8649(16) . ?
N1 C19 1.466(2) . ?
N1 C22 1.467(2) . ?
C1 C2 1.423(2) . ?
C1 C6 1.448(2) . ?
C1 H5 0.94(2) . ?
P2 N4 1.6881(13) . ?
P2 N3 1.7057(14) . ?
P2 C8 1.8577(15) . ?
N2 C23 1.464(2) . ?
N2 C24 1.469(2) . ?
C2 C3 1.441(2) . ?
C2 H18 0.96(2) . ?
N3 C30 1.431(2) . ?
N3 C29 1.467(2) . ?
C3 C4 1.367(2) . ?
C3 C13 1.485(2) . ?
N4 C31 1.428(2) . ?
N4 C33 1.460(2) . ?
C4 C5 1.427(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(2) . ?
C5 H15 0.97(2) . ?
C6 C7 1.475(2) . ?
C7 C12 1.403(2) . ?
C7 C8 1.412(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(2) . ?
C13 C14 1.413(2) . ?
C14 C15 1.401(2) . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.518(3) . ?
C19 C21 1.524(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(2) . ?
C24 C26 1.528(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.523(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.516(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C30 C31 1.479(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C2 41.71(6) . . ?
C1 Ni1 P2 91.17(5) . . ?
C2 Ni1 P2 132.56(5) . . ?
C1 Ni1 P1 135.20(5) . . ?
C2 Ni1 P1 95.86(5) . . ?
P2 Ni1 P1 131.004(18) . . ?
N2 P1 N1 92.01(7) . . ?
N2 P1 C14 104.31(7) . . ?
N1 P1 C14 102.00(7) . . ?
N2 P1 Ni1 116.11(5) . . ?
N1 P1 Ni1 127.71(6) . . ?
C14 P1 Ni1 111.22(5) . . ?
C19 N1 C22 116.69(15) . . ?
C19 N1 P1 122.49(12) . . ?
C22 N1 P1 112.24(11) . . ?
C2 C1 C6 117.98(14) . . ?
C2 C1 Ni1 69.60(8) . . ?
C6 C1 Ni1 101.55(10) . . ?
C2 C1 H5 120.0(11) . . ?
C6 C1 H5 120.0(12) . . ?
Ni1 C1 H5 111.6(12) . . ?
N4 P2 N3 90.03(7) . . ?
N4 P2 C8 105.49(7) . . ?
N3 P2 C8 102.46(7) . . ?
N4 P2 Ni1 125.26(6) . . ?
N3 P2 Ni1 120.88(5) . . ?
C8 P2 Ni1 109.34(5) . . ?
C23 N2 C24 119.46(14) . . ?
C23 N2 P1 110.66(11) . . ?
C24 N2 P1 120.53(11) . . ?
C1 C2 C3 119.82(14) . . ?
C1 C2 Ni1 68.70(8) . . ?
C3 C2 Ni1 105.80(10) . . ?
C1 C2 H18 121.2(12) . . ?
C3 C2 H18 117.5(11) . . ?
Ni1 C2 H18 107.1(11) . . ?
C30 N3 C29 120.27(13) . . ?
C30 N3 P2 113.36(12) . . ?
C29 N3 P2 121.24(11) . . ?
C4 C3 C2 120.02(15) . . ?
C4 C3 C13 123.00(15) . . ?
C2 C3 C13 116.19(14) . . ?
C31 N4 C33 121.21(14) . . ?
C31 N4 P2 115.96(12) . . ?
C33 N4 P2 122.83(11) . . ?
C3 C4 C5 119.77(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.37(14) . . ?
C6 C5 H15 118.2(12) . . ?
C4 C5 H15 119.8(12) . . ?
C5 C6 C1 119.56(14) . . ?
C5 C6 C7 121.35(14) . . ?
C1 C6 C7 118.48(13) . . ?
C12 C7 C8 118.85(14) . . ?
C12 C7 C6 120.63(14) . . ?
C8 C7 C6 120.46(13) . . ?
C9 C8 C7 118.70(14) . . ?
C9 C8 P2 119.04(12) . . ?
C7 C8 P2 121.99(11) . . ?
C10 C9 C8 121.54(16) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.56(15) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.94(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.31(15) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 119.97(16) . . ?
C18 C13 C3 121.98(16) . . ?
C14 C13 C3 118.04(14) . . ?
C15 C14 C13 118.48(15) . . ?
C15 C14 P1 121.82(13) . . ?
C13 C14 P1 119.37(12) . . ?
C16 C15 C14 120.80(18) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 120.39(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.97(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.31(19) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
N1 C19 C20 110.16(16) . . ?
N1 C19 C21 114.04(16) . . ?
C20 C19 C21 111.13(18) . . ?
N1 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 105.86(15) . . ?
N1 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
N1 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
N2 C23 C22 103.50(14) . . ?
N2 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
N2 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
N2 C24 C25 110.39(14) . . ?
N2 C24 C26 114.32(15) . . ?
C25 C24 C26 110.33(14) . . ?
N2 C24 H24 107.1 . . ?
C25 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C28 113.18(15) . . ?
N3 C29 C27 110.75(15) . . ?
C28 C29 C27 111.39(17) . . ?
N3 C29 H29 107.1 . . ?
C28 C29 H29 107.1 . . ?
C27 C29 H29 107.1 . . ?
N3 C30 C31 107.86(15) . . ?
N3 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
N3 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N4 C31 C30 107.29(15) . . ?
N4 C31 H31A 110.3 . . ?
C30 C31 H31A 110.3 . . ?
N4 C31 H31B 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 112.07(15) . . ?
N4 C33 C32 111.16(15) . . ?
C34 C33 C32 111.39(16) . . ?
N4 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C32 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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 2025192'
loop_
_audit_author_name
_audit_author_address
'Marcel-Philip Luecke'
;TU Berlin
Germany
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H66 N4 Ni Si2'
_chemical_formula_weight         898.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/m

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

_cell_length_a                   9.1662(5)
_cell_length_b                   26.4418(13)
_cell_length_c                   9.8935(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.567(5)
_cell_angle_gamma                90.00
_cell_volume                     2397.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2234
_cell_measurement_theta_min      4.4260
_cell_measurement_theta_max      71.7050

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
The molecule shows a large amount of disorder caused by the fact 
that the mirror plane of the molecule 
is slightly tilted to the mirror plane of the unit cell. 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7952
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_theta_max         67.49
_reflns_number_total             4355
_reflns_number_gt                3258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+7.9270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4355
_refine_ls_number_parameters     529
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0982
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23266(14) 0.7500 0.52664(13) 0.0426(4) Uani 1 2 d S . .
Si1 Si 0.293(4) 0.6687(14) 0.555(3) 0.0333(17) Uani 0.50 1 d PU A -1
Si2 Si 0.298(4) 0.8297(15) 0.544(3) 0.0333(19) Uani 0.50 1 d PU A -1
N1 N 0.476(3) 0.6349(9) 0.572(3) 0.0379(10) Uani 0.50 1 d PU A -1
N2 N 0.309(3) 0.6372(10) 0.724(2) 0.0350(18) Uani 0.50 1 d PU A -1
N3 N 0.465(3) 0.8683(9) 0.562(3) 0.0379(10) Uani 0.50 1 d PU A -1
N4 N 0.297(3) 0.8661(10) 0.707(2) 0.0352(19) Uani 0.50 1 d PU A -1
C1 C 0.0390(19) 0.7165(5) 0.4717(17) 0.0353(18) Uani 0.50 1 d PU A -1
H1A H -0.0173 0.6995 0.5449 0.042 Uiso 0.50 1 calc PR A -1
C2 C 0.0550(16) 0.6887(5) 0.3451(14) 0.0371(18) Uani 0.50 1 d PU A -1
C3 C 0.0495(14) 0.7132(4) 0.2296(13) 0.0406(19) Uani 0.50 1 d PU A -1
H3A H 0.0484 0.6944 0.1477 0.049 Uiso 0.50 1 calc PR A -1
C4 C 0.0449(14) 0.7673(4) 0.2232(12) 0.039(2) Uani 0.50 1 d PU A -1
H4A H 0.0409 0.7834 0.1374 0.046 Uiso 0.50 1 calc PR A -1
C5 C 0.0460(16) 0.7958(4) 0.3359(14) 0.0370(18) Uani 0.50 1 d PU A -1
C6 C 0.0330(19) 0.7709(5) 0.4667(16) 0.0342(18) Uani 0.50 1 d PU A -1
H6A H -0.0292 0.7880 0.5354 0.041 Uiso 0.50 1 calc PR A -1
C7 C 0.0892(16) 0.6344(4) 0.3572(14) 0.0371(18) Uani 0.50 1 d PU A -1
C8 C 0.1898(19) 0.6193(6) 0.4536(16) 0.0361(19) Uani 0.50 1 d PU A -1
C9 C 0.2116(15) 0.5666(5) 0.4710(13) 0.0374(19) Uani 0.50 1 d PU A -1
H9A H 0.2799 0.5552 0.5372 0.045 Uiso 0.50 1 calc PR A -1
C10 C 0.1374(13) 0.5319(4) 0.3956(13) 0.0389(19) Uani 0.50 1 d PU A -1
H10A H 0.1517 0.4968 0.4112 0.047 Uiso 0.50 1 calc PR A -1
C11 C 0.0416(15) 0.5479(4) 0.2963(14) 0.0386(19) Uani 0.50 1 d PU A -1
H11A H -0.0081 0.5237 0.2417 0.046 Uiso 0.50 1 calc PR A -1
C12 C 0.0171(13) 0.5992(5) 0.2758(13) 0.0384(19) Uani 0.50 1 d PU A -1
H12A H -0.0483 0.6102 0.2067 0.046 Uiso 0.50 1 calc PR A -1
C13 C 0.0741(16) 0.8514(5) 0.3350(13) 0.0373(18) Uani 0.50 1 d PU A -1
C14 C 0.177(2) 0.8726(6) 0.4273(17) 0.0379(19) Uani 0.50 1 d PU A -1
C15 C 0.1882(15) 0.9253(5) 0.4269(13) 0.040(2) Uani 0.50 1 d PU A -1
H15A H 0.2558 0.9404 0.4880 0.048 Uiso 0.50 1 calc PR A -1
C16 C 0.1071(16) 0.9571(5) 0.3430(14) 0.041(2) Uani 0.50 1 d PU A -1
H16A H 0.1169 0.9928 0.3483 0.049 Uiso 0.50 1 calc PR A -1
C17 C 0.0115(13) 0.9347(5) 0.2513(12) 0.0399(19) Uani 0.50 1 d PU A -1
H17A H -0.0433 0.9553 0.1907 0.048 Uiso 0.50 1 calc PR A -1
C18 C -0.0051(14) 0.8828(4) 0.2471(13) 0.0389(19) Uani 0.50 1 d PU A -1
H18A H -0.0712 0.8682 0.1836 0.047 Uiso 0.50 1 calc PR A -1
C19 C 0.445(2) 0.6192(8) 0.701(2) 0.0359(15) Uani 0.50 1 d PU A -1
C20 C 0.5439(17) 0.5949(5) 0.8022(15) 0.0391(18) Uani 0.50 1 d PU A -1
C21 C 0.6271(15) 0.6240(5) 0.8906(14) 0.0443(19) Uani 0.50 1 d PU A -1
H21A H 0.6173 0.6598 0.8884 0.053 Uiso 0.50 1 calc PR A -1
C22 C 0.7224(13) 0.6027(5) 0.9807(13) 0.0493(19) Uani 0.50 1 d PU A -1
H22A H 0.7800 0.6231 1.0396 0.059 Uiso 0.50 1 calc PR A -1
C23 C 0.7330(14) 0.5499(6) 0.9841(14) 0.0504(19) Uani 0.50 1 d PU A -1
H23A H 0.7985 0.5347 1.0471 0.060 Uiso 0.50 1 calc PR A -1
C24 C 0.6531(15) 0.5194(5) 0.9005(16) 0.048(2) Uani 0.50 1 d PU A -1
H24A H 0.6625 0.4836 0.9044 0.057 Uiso 0.50 1 calc PR A -1
C25 C 0.5553(14) 0.5427(5) 0.8074(14) 0.0434(19) Uani 0.50 1 d PU A -1
H25A H 0.4974 0.5224 0.7485 0.052 Uiso 0.50 1 calc PR A -1
C26 C 0.429(2) 0.8832(8) 0.681(2) 0.0359(15) Uani 0.50 1 d PU A -1
C27 C 0.5224(15) 0.9153(5) 0.7733(14) 0.0372(17) Uani 0.50 1 d PU A -1
C28 C 0.6169(16) 0.8929(4) 0.8596(14) 0.0427(19) Uani 0.50 1 d PU A -1
H28A H 0.6224 0.8570 0.8617 0.051 Uiso 0.50 1 calc PR A -1
C29 C 0.7068(13) 0.9208(5) 0.9457(13) 0.0440(18) Uani 0.50 1 d PU A -1
H29A H 0.7697 0.9047 1.0094 0.053 Uiso 0.50 1 calc PR A -1
C30 C 0.7007(15) 0.9729(5) 0.9347(14) 0.0423(19) Uani 0.50 1 d PU A -1
H30A H 0.7626 0.9930 0.9905 0.051 Uiso 0.50 1 calc PR A -1
C31 C 0.6072(12) 0.9962(4) 0.8448(12) 0.0404(18) Uani 0.50 1 d PU A -1
H31A H 0.6054 1.0320 0.8388 0.049 Uiso 0.50 1 calc PR A -1
C32 C 0.5154(13) 0.9676(4) 0.7629(13) 0.0382(18) Uani 0.50 1 d PU A -1
H32A H 0.4496 0.9833 0.7013 0.046 Uiso 0.50 1 calc PR A -1
C33 C 0.609(3) 0.6253(12) 0.493(3) 0.047(2) Uani 0.50 1 d PU A -1
C34 C 0.615(2) 0.5706(6) 0.4528(19) 0.068(4) Uani 0.50 1 d PU A -1
H34A H 0.6125 0.5494 0.5340 0.102 Uiso 0.50 1 calc PR A -1
H34B H 0.7047 0.5640 0.4031 0.102 Uiso 0.50 1 calc PR A -1
H34C H 0.5303 0.5626 0.3950 0.102 Uiso 0.50 1 calc PR A -1
C35 C 0.7482(17) 0.6237(5) 0.5769(17) 0.054(3) Uani 0.50 1 d PU A -1
H35A H 0.7430 0.5956 0.6415 0.081 Uiso 0.50 1 calc PR A -1
H35B H 0.7597 0.6556 0.6262 0.081 Uiso 0.50 1 calc PR A -1
H35C H 0.8319 0.6187 0.5174 0.081 Uiso 0.50 1 calc PR A -1
C36 C 0.6201(17) 0.6698(6) 0.3947(18) 0.067(3) Uani 0.50 1 d PU A -1
H36A H 0.6188 0.7016 0.4455 0.100 Uiso 0.50 1 calc PR A -1
H36B H 0.5373 0.6690 0.3313 0.100 Uiso 0.50 1 calc PR A -1
H36C H 0.7114 0.6673 0.3444 0.100 Uiso 0.50 1 calc PR A -1
C37 C 0.211(2) 0.6272(8) 0.8418(18) 0.038(2) Uani 0.50 1 d PU A -1
C38 C 0.1556(16) 0.5737(5) 0.8360(14) 0.044(3) Uani 0.50 1 d PU A -1
H38A H 0.2380 0.5502 0.8425 0.065 Uiso 0.50 1 calc PR A -1
H38B H 0.1035 0.5683 0.7502 0.065 Uiso 0.50 1 calc PR A -1
H38C H 0.0891 0.5678 0.9113 0.065 Uiso 0.50 1 calc PR A -1
C39 C 0.292(2) 0.6348(6) 0.9793(16) 0.049(3) Uani 0.50 1 d PU A -1
H39A H 0.3688 0.6092 0.9893 0.073 Uiso 0.50 1 calc PR A -1
H39B H 0.2225 0.6314 1.0533 0.073 Uiso 0.50 1 calc PR A -1
H39C H 0.3359 0.6686 0.9819 0.073 Uiso 0.50 1 calc PR A -1
C40 C 0.092(3) 0.6677(8) 0.835(2) 0.042(3) Uani 0.50 1 d PU A -1
H40A H 0.0368 0.6641 0.7505 0.064 Uiso 0.50 1 calc PR A -1
H40B H 0.1372 0.7013 0.8388 0.064 Uiso 0.50 1 calc PR A -1
H40C H 0.0265 0.6636 0.9119 0.064 Uiso 0.50 1 calc PR A -1
C41 C 0.595(3) 0.8748(14) 0.477(3) 0.049(2) Uani 0.50 1 d PU A -1
C42 C 0.5669(19) 0.8460(7) 0.3520(17) 0.074(3) Uani 0.50 1 d PU A -1
H42A H 0.4749 0.8573 0.3108 0.110 Uiso 0.50 1 calc PR A -1
H42B H 0.5603 0.8099 0.3735 0.110 Uiso 0.50 1 calc PR A -1
H42C H 0.6467 0.8515 0.2885 0.110 Uiso 0.50 1 calc PR A -1
C43 C 0.7292(18) 0.8583(7) 0.5435(19) 0.071(3) Uani 0.50 1 d PU A -1
H43A H 0.8121 0.8645 0.4840 0.107 Uiso 0.50 1 calc PR A -1
H43B H 0.7229 0.8221 0.5637 0.107 Uiso 0.50 1 calc PR A -1
H43C H 0.7428 0.8772 0.6279 0.107 Uiso 0.50 1 calc PR A -1
C44 C 0.585(2) 0.9259(7) 0.4046(16) 0.058(3) Uani 0.50 1 d PU A -1
H44A H 0.4915 0.9286 0.3571 0.087 Uiso 0.50 1 calc PR A -1
H44B H 0.6648 0.9287 0.3394 0.087 Uiso 0.50 1 calc PR A -1
H44C H 0.5939 0.9532 0.4712 0.087 Uiso 0.50 1 calc PR A -1
C45 C 0.195(2) 0.8767(9) 0.8153(18) 0.039(2) Uani 0.50 1 d PU A -1
C46 C 0.077(3) 0.8389(9) 0.807(2) 0.048(4) Uani 0.50 1 d PU A -1
H46A H 0.0334 0.8396 0.7163 0.072 Uiso 0.50 1 calc PR A -1
H46B H 0.0029 0.8467 0.8741 0.072 Uiso 0.50 1 calc PR A -1
H46C H 0.1179 0.8053 0.8248 0.072 Uiso 0.50 1 calc PR A -1
C47 C 0.2673(19) 0.8798(6) 0.9515(16) 0.045(3) Uani 0.50 1 d PU A -1
H47A H 0.3165 0.8478 0.9714 0.068 Uiso 0.50 1 calc PR A -1
H47B H 0.1938 0.8865 1.0205 0.068 Uiso 0.50 1 calc PR A -1
H47C H 0.3391 0.9073 0.9515 0.068 Uiso 0.50 1 calc PR A -1
C48 C 0.1158(16) 0.9271(6) 0.7855(15) 0.046(3) Uani 0.50 1 d PU A -1
H48A H 0.0678 0.9252 0.6966 0.069 Uiso 0.50 1 calc PR A -1
H48B H 0.1869 0.9547 0.7859 0.069 Uiso 0.50 1 calc PR A -1
H48C H 0.0424 0.9333 0.8550 0.069 Uiso 0.50 1 calc PR A -1
C50 C 0.5304(10) 0.7500 1.0044(10) 0.0658(15) Uani 1 2 d SU . .
C51 C 0.4912(10) 0.7500 0.8693(10) 0.0622(15) Uani 1 2 d SU . .
H51A H 0.3907 0.7500 0.8448 0.075 Uiso 1 2 calc SR . .
C52 C 0.5956(10) 0.7500 0.7685(10) 0.0572(15) Uani 1 2 d SU . .
H52A H 0.5668 0.7500 0.6760 0.069 Uiso 1 2 calc SR . .
C53 C 0.7409(10) 0.7500 0.8038(10) 0.0565(15) Uani 1 2 d SU . .
H53A H 0.8129 0.7500 0.7354 0.068 Uiso 1 2 calc SR . .
C54 C 0.7826(10) 0.7500 0.9374(10) 0.0580(15) Uani 1 2 d SU . .
H54A H 0.8832 0.7500 0.9614 0.070 Uiso 1 2 calc SR . .
C55 C 0.6776(10) 0.7500 1.0374(10) 0.0627(15) Uani 1 2 d SU . .
H55A H 0.7070 0.7500 1.1297 0.075 Uiso 1 2 calc SR . .
C56 C 0.4158(12) 0.7500 1.1180(12) 0.090(3) Uani 1 2 d SU . .
H56A H 0.3184 0.7450 1.0785 0.135 Uiso 0.50 1 calc PR . .
H56B H 0.4190 0.7825 1.1657 0.135 Uiso 0.50 1 calc PR . .
H56C H 0.4374 0.7226 1.1817 0.135 Uiso 0.50 1 calc PR . .


_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 C6 1.996(18) 4_575 ?
Ni1 C6 1.996(18) . ?
Ni1 C1 2.053(18) . ?
Ni1 C1 2.053(18) 4_575 ?
Ni1 Si2 2.20(4) 4_575 ?
Ni1 Si2 2.20(4) . ?
Ni1 Si1 2.24(3) 4_575 ?
Ni1 Si1 2.24(3) . ?
Si1 N2 1.87(2) . ?
Si1 C8 1.89(4) . ?
Si1 N1 1.91(4) . ?
Si1 C19 2.39(3) . ?
Si2 N3 1.85(4) . ?
Si2 N4 1.88(2) . ?
Si2 C14 1.96(4) . ?
Si2 C26 2.29(3) . ?
N1 C19 1.38(3) . ?
N1 C33 1.48(4) . ?
N2 C19 1.36(3) . ?
N2 C37 1.50(3) . ?
N3 C26 1.29(3) . ?
N3 C41 1.47(4) . ?
N4 C26 1.32(3) . ?
N4 C45 1.46(3) . ?
C1 C6 1.442(12) . ?
C1 C2 1.46(2) . ?
C2 C3 1.313(18) . ?
C2 C7 1.476(14) . ?
C3 C4 1.434(16) . ?
C4 C5 1.346(17) . ?
C5 C6 1.46(2) . ?
C5 C13 1.492(14) . ?
C7 C8 1.378(18) . ?
C7 C12 1.393(17) . ?
C8 C9 1.420(16) . ?
C9 C10 1.361(15) . ?
C10 C11 1.378(17) . ?
C11 C12 1.389(16) . ?
C13 C18 1.400(16) . ?
C13 C14 1.421(17) . ?
C14 C15 1.396(17) . ?
C15 C16 1.392(17) . ?
C16 C17 1.389(17) . ?
C17 C18 1.381(16) . ?
C19 C20 1.49(2) . ?
C20 C25 1.385(16) . ?
C20 C21 1.388(17) . ?
C21 C22 1.365(17) . ?
C22 C23 1.400(18) . ?
C23 C24 1.364(19) . ?
C24 C25 1.420(18) . ?
C26 C27 1.51(2) . ?
C27 C28 1.348(17) . ?
C27 C32 1.387(15) . ?
C28 C29 1.391(17) . ?
C29 C30 1.383(17) . ?
C30 C31 1.375(16) . ?
C31 C32 1.387(15) . ?
C33 C34 1.50(4) . ?
C33 C35 1.52(3) . ?
C33 C36 1.53(3) . ?
C37 C38 1.50(2) . ?
C37 C40 1.53(3) . ?
C37 C39 1.555(18) . ?
C41 C43 1.46(3) . ?
C41 C42 1.47(3) . ?
C41 C44 1.53(4) . ?
C45 C46 1.47(3) . ?
C45 C47 1.499(19) . ?
C45 C48 1.54(2) . ?
C50 C51 1.380(13) . ?
C50 C55 1.385(13) . ?
C50 C56 1.546(14) . ?
C51 C52 1.389(13) . ?
C52 C53 1.373(12) . ?
C53 C54 1.372(12) . ?
C54 C55 1.387(13) . ?

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
C6 Ni1 C6 32.1(7) 4_575 . ?
C6 Ni1 C1 9.6(6) 4_575 . ?
C6 Ni1 C1 41.7(4) . . ?
C6 Ni1 C1 41.7(4) 4_575 4_575 ?
C6 Ni1 C1 9.6(6) . 4_575 ?
C1 Ni1 C1 51.2(7) . 4_575 ?
C6 Ni1 Si2 90.4(10) 4_575 4_575 ?
C6 Ni1 Si2 122.6(10) . 4_575 ?
C1 Ni1 Si2 80.9(10) . 4_575 ?
C1 Ni1 Si2 132.1(10) 4_575 4_575 ?
C6 Ni1 Si2 122.6(10) 4_575 . ?
C6 Ni1 Si2 90.4(10) . . ?
C1 Ni1 Si2 132.1(10) . . ?
C1 Ni1 Si2 80.9(10) 4_575 . ?
Si2 Ni1 Si2 147.0(19) 4_575 . ?
C6 Ni1 Si1 121.8(10) 4_575 4_575 ?
C6 Ni1 Si1 89.7(10) . 4_575 ?
C1 Ni1 Si1 131.3(10) . 4_575 ?
C1 Ni1 Si1 80.2(10) 4_575 4_575 ?
Si2 Ni1 Si1 147.67(11) 4_575 4_575 ?
Si2 Ni1 Si1 3.1(15) . 4_575 ?
C6 Ni1 Si1 89.7(10) 4_575 . ?
C6 Ni1 Si1 121.8(10) . . ?
C1 Ni1 Si1 80.2(10) . . ?
C1 Ni1 Si1 131.3(10) 4_575 . ?
Si2 Ni1 Si1 3.1(15) 4_575 . ?
Si2 Ni1 Si1 147.67(11) . . ?
Si1 Ni1 Si1 148(2) 4_575 . ?
N2 Si1 C8 101.6(17) . . ?
N2 Si1 N1 69.7(14) . . ?
C8 Si1 N1 99(2) . . ?
N2 Si1 Ni1 124(2) . . ?
C8 Si1 Ni1 118.4(14) . . ?
N1 Si1 Ni1 133(2) . . ?
N2 Si1 C19 34.5(10) . . ?
C8 Si1 C19 103.2(15) . . ?
N1 Si1 C19 35.2(10) . . ?
Ni1 Si1 C19 138(2) . . ?
N3 Si2 N4 69.3(14) . . ?
N3 Si2 C14 102(2) . . ?
N4 Si2 C14 101.6(18) . . ?
N3 Si2 Ni1 140(2) . . ?
N4 Si2 Ni1 124(2) . . ?
C14 Si2 Ni1 110.8(13) . . ?
N3 Si2 C26 34.2(10) . . ?
N4 Si2 C26 35.2(10) . . ?
C14 Si2 C26 106.3(17) . . ?
Ni1 Si2 C26 141(2) . . ?
C19 N1 C33 128(2) . . ?
C19 N1 Si1 91.8(17) . . ?
C33 N1 Si1 140(2) . . ?
C19 N2 C37 128.5(18) . . ?
C19 N2 Si1 94.1(16) . . ?
C37 N2 Si1 137.1(18) . . ?
C26 N3 C41 135(3) . . ?
C26 N3 Si2 91.9(18) . . ?
C41 N3 Si2 133(2) . . ?
C26 N4 C45 132.5(19) . . ?
C26 N4 Si2 89.6(16) . . ?
C45 N4 Si2 137.7(18) . . ?
C6 C1 C2 118.4(15) . . ?
C6 C1 Ni1 67.1(12) . . ?
C2 C1 Ni1 110.5(10) . . ?
C3 C2 C1 119.7(10) . . ?
C3 C2 C7 123.8(12) . . ?
C1 C2 C7 116.2(11) . . ?
C2 C3 C4 122.0(13) . . ?
C5 C4 C3 121.5(13) . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 C13 123.2(12) . . ?
C6 C5 C13 117.8(11) . . ?
C1 C6 C5 118.6(15) . . ?
C1 C6 Ni1 71.3(13) . . ?
C5 C6 Ni1 107.8(10) . . ?
C8 C7 C12 121.2(10) . . ?
C8 C7 C2 118.5(11) . . ?
C12 C7 C2 120.3(11) . . ?
C7 C8 C9 117.4(13) . . ?
C7 C8 Si1 119.7(13) . . ?
C9 C8 Si1 123.0(12) . . ?
C10 C9 C8 121.8(11) . . ?
C9 C10 C11 119.7(10) . . ?
C10 C11 C12 120.3(11) . . ?
C11 C12 C7 119.5(11) . . ?
C18 C13 C14 120.2(11) . . ?
C18 C13 C5 119.9(11) . . ?
C14 C13 C5 119.9(11) . . ?
C15 C14 C13 116.1(13) . . ?
C15 C14 Si2 122.5(13) . . ?
C13 C14 Si2 121.3(13) . . ?
C16 C15 C14 124.5(12) . . ?
C17 C16 C15 117.4(11) . . ?
C18 C17 C16 120.9(11) . . ?
C17 C18 C13 120.9(11) . . ?
N2 C19 N1 104.4(18) . . ?
N2 C19 C20 126.7(17) . . ?
N1 C19 C20 128.3(19) . . ?
N2 C19 Si1 51.4(11) . . ?
N1 C19 Si1 53.0(15) . . ?
C20 C19 Si1 172.2(16) . . ?
C25 C20 C21 119.2(13) . . ?
C25 C20 C19 120.0(13) . . ?
C21 C20 C19 120.7(12) . . ?
C22 C21 C20 121.8(12) . . ?
C21 C22 C23 118.2(13) . . ?
C24 C23 C22 122.6(12) . . ?
C23 C24 C25 117.9(12) . . ?
C20 C25 C24 120.3(13) . . ?
N3 C26 N4 108.8(19) . . ?
N3 C26 C27 125(2) . . ?
N4 C26 C27 126.2(18) . . ?
N3 C26 Si2 53.9(16) . . ?
N4 C26 Si2 55.2(12) . . ?
C27 C26 Si2 175.8(17) . . ?
C28 C27 C32 120.9(12) . . ?
C28 C27 C26 119.7(11) . . ?
C32 C27 C26 119.3(12) . . ?
C27 C28 C29 121.9(11) . . ?
C30 C29 C28 117.2(12) . . ?
C31 C30 C29 121.4(12) . . ?
C30 C31 C32 120.3(10) . . ?
C31 C32 C27 118.2(11) . . ?
N1 C33 C34 110(2) . . ?
N1 C33 C35 114(2) . . ?
C34 C33 C35 94.9(19) . . ?
N1 C33 C36 105(2) . . ?
C34 C33 C36 125(2) . . ?
C35 C33 C36 108(2) . . ?
N2 C37 C38 109.9(14) . . ?
N2 C37 C40 105.8(16) . . ?
C38 C37 C40 114.5(15) . . ?
N2 C37 C39 112.0(14) . . ?
C38 C37 C39 108.3(14) . . ?
C40 C37 C39 106.2(14) . . ?
C43 C41 C42 111(3) . . ?
C43 C41 N3 113(2) . . ?
C42 C41 N3 106(2) . . ?
C43 C41 C44 121(2) . . ?
C42 C41 C44 93.3(18) . . ?
N3 C41 C44 109(2) . . ?
N4 C45 C46 107.6(17) . . ?
N4 C45 C47 112.8(14) . . ?
C46 C45 C47 114.0(15) . . ?
N4 C45 C48 109.2(14) . . ?
C46 C45 C48 103.6(15) . . ?
C47 C45 C48 109.2(14) . . ?
C51 C50 C55 118.2(10) . . ?
C51 C50 C56 122.1(9) . . ?
C55 C50 C56 119.7(9) . . ?
C50 C51 C52 121.4(9) . . ?
C53 C52 C51 119.4(9) . . ?
C54 C53 C52 120.3(9) . . ?
C53 C54 C55 119.9(8) . . ?
C50 C55 C54 120.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.847
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.110

# start Validation Reply Form
_vrf_PLAT097_cu-3231a            
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.85 eA-3
RESPONSE: Large residual density is propably caused by further disorder.
;
# end Validation Reply Form
