# Supplementary Information (SI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2221416'
loop_
_audit_author_name
_audit_author_address
'SAUMITRA BHOWMIK'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H49 N4 Ni O2'
_chemical_formula_sum            'C40 H49 N4 Ni O2'
_chemical_formula_weight         676.52
_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'
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'
H H 0.0000 0.0000 '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                   9.6539(7)
_cell_length_b                   11.1929(8)
_cell_length_c                   17.3192(12)
_cell_angle_alpha                71.713(2)
_cell_angle_beta                 81.597(2)
_cell_angle_gamma                89.058(2)
_cell_volume                     1757.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.347
_cell_measurement_theta_min      2.824
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.889
_exptl_transmission_factor_min   0.661
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33677
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7104
_reflns_number_total             8691
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.582
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.114
_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)+(0.0295P)²+4.4330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C16(H16), C22(H22), C23(H23), C13(H13), C7(H7), C34(H34), C25(H25),
 C24(H24), C19(H19), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C4(H4A,H4B,H4C),
  C39(H39A,H39B,H39C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57398(4) 0.31101(3) 0.39879(2) 0.01305(10) Uani 1 1 d . . . . .
O1 O 0.6115(2) 0.41890(19) 0.29071(12) 0.0166(4) Uani 1 1 d . . . . .
N1 N 0.4447(3) 0.4287(2) 0.41483(14) 0.0156(5) Uani 1 1 d . . . . .
O2 O 0.6328(2) 0.1004(2) 0.26300(14) 0.0272(5) Uani 1 1 d . . . . .
H2 H 0.594233 0.095750 0.309325 0.041 Uiso 1 1 calc GR . . . .
N4 N 0.7039(2) 0.1956(2) 0.38170(14) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.5173(2) 0.2218(2) 0.50640(14) 0.0139(5) Uani 1 1 d . . . . .
N3 N 0.5543(3) 0.1150(2) 0.55253(15) 0.0161(5) Uani 1 1 d . . . . .
C15 C 0.3719(3) 0.3981(3) 0.49349(17) 0.0162(6) Uani 1 1 d . . . . .
C20 C 0.4104(3) 0.2816(3) 0.54549(17) 0.0154(5) Uani 1 1 d . . . . .
C14 C 0.4383(3) 0.5298(3) 0.34676(17) 0.0146(5) Uani 1 1 d . . . . .
C26 C 0.7324(3) 0.0880(3) 0.43945(17) 0.0147(5) Uani 1 1 d . . . . .
C30 C 1.1419(3) 0.3921(3) 0.19436(17) 0.0154(5) Uani 1 1 d . . . . .
C21 C 0.6572(3) 0.0503(3) 0.52169(17) 0.0144(5) Uani 1 1 d . . . . .
C8 C 0.3570(3) 0.7247(3) 0.26169(18) 0.0155(5) Uani 1 1 d . . . . .
C40 C 0.7550(3) 0.1710(3) 0.24518(17) 0.0139(5) Uani 1 1 d . . . . .
C28 C 0.9133(3) 0.2958(2) 0.28740(16) 0.0134(5) Uani 1 1 d . . . . .
H28 H 0.935594 0.330316 0.326541 0.016 Uiso 1 1 calc R . . . .
C27 C 0.7915(3) 0.2229(3) 0.30290(17) 0.0140(5) Uani 1 1 d . . . . .
C16 C 0.2701(4) 0.4658(3) 0.52794(19) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.242981 0.543405 0.495762 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6889(3) -0.0639(3) 0.57999(18) 0.0194(6) Uani 1 1 d . . . . .
H22 H 0.638607 -0.087950 0.632809 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2631(3) 0.8387(3) 0.24591(19) 0.0182(6) Uani 1 1 d . . . . .
C23 C 0.7916(4) -0.1393(3) 0.56020(19) 0.0232(7) Uani 1 1 d . . . . .
H23 H 0.811676 -0.213571 0.599119 0.028 Uiso 1 1 calc R . . . .
C29 C 1.0028(3) 0.3173(3) 0.21273(17) 0.0142(5) Uani 1 1 d . . . . .
C3 C 0.6475(3) 0.6044(3) 0.12614(18) 0.0174(6) Uani 1 1 d . . . . .
C13 C 0.3508(3) 0.6350(3) 0.33659(17) 0.0147(5) Uani 1 1 d . . . . .
H13 H 0.289029 0.642793 0.381153 0.018 Uiso 1 1 calc R . . . .
C1 C 0.5357(3) 0.5187(3) 0.27790(18) 0.0154(5) Uani 1 1 d . . . . .
C2 C 0.5441(3) 0.6142(3) 0.19992(17) 0.0155(5) Uani 1 1 d . . . . .
C7 C 0.4553(3) 0.7129(3) 0.19477(18) 0.0174(6) Uani 1 1 d . . . . .
H7 H 0.459706 0.776022 0.144406 0.021 Uiso 1 1 calc R . . . .
C36 C 0.8102(3) 0.1236(3) 0.10815(17) 0.0167(6) Uani 1 1 d . . . . .
C34 C 0.9656(3) 0.2609(3) 0.15725(17) 0.0154(5) Uani 1 1 d . . . . .
H34 H 1.025737 0.273165 0.108130 0.018 Uiso 1 1 calc R . . . .
C31 C 1.1504(4) 0.4673(3) 0.2537(2) 0.0252(7) Uani 1 1 d . . . . .
H31A H 1.072337 0.521817 0.252054 0.038 Uiso 1 1 calc GR . . . .
H31B H 1.236180 0.516862 0.237669 0.038 Uiso 1 1 calc GR . . . .
H31C H 1.148073 0.410425 0.308450 0.038 Uiso 1 1 calc GR . . . .
C33 C 1.2616(3) 0.2986(3) 0.2020(2) 0.0224(6) Uani 1 1 d . . . . .
H33A H 1.241599 0.231607 0.253057 0.034 Uiso 1 1 calc GR . . . .
H33B H 1.347801 0.341396 0.200415 0.034 Uiso 1 1 calc GR . . . .
H33C H 1.269962 0.264544 0.157119 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.6356(3) 0.7148(3) 0.04789(18) 0.0215(6) Uani 1 1 d . . . . .
H6A H 0.542767 0.714538 0.034216 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.702461 0.706154 0.003315 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.654112 0.792721 0.057316 0.032 Uiso 1 1 calc GR . . . .
C25 C 0.8388(3) 0.0062(3) 0.42228(18) 0.0192(6) Uani 1 1 d . . . . .
H25 H 0.890983 0.027752 0.370032 0.023 Uiso 1 1 calc R . . . .
C24 C 0.8663(3) -0.1026(3) 0.48013(19) 0.0215(6) Uani 1 1 d . . . . .
H24 H 0.936118 -0.153732 0.466251 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3508(3) 0.2339(3) 0.62699(18) 0.0186(6) Uani 1 1 d . . . . .
H19 H 0.378263 0.157112 0.660023 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6171(3) 0.4819(3) 0.10804(19) 0.0222(6) Uani 1 1 d . . . . .
H5A H 0.619582 0.411308 0.156674 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.686694 0.473054 0.064687 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.526113 0.484894 0.091469 0.033 Uiso 1 1 calc GR . . . .
C35 C 0.8435(3) 0.1869(3) 0.17060(17) 0.0150(5) Uani 1 1 d . . . . .
C37 C 0.6744(3) 0.1754(3) 0.07497(19) 0.0220(6) Uani 1 1 d . . . . .
H37A H 0.600773 0.167162 0.120190 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.648533 0.128645 0.041032 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.689310 0.262538 0.043007 0.033 Uiso 1 1 calc GR . . . .
C32 C 1.1619(3) 0.4861(3) 0.10731(19) 0.0222(6) Uani 1 1 d . . . . .
H32A H 1.158131 0.441871 0.068263 0.033 Uiso 1 1 calc GR . . . .
H32B H 1.251274 0.529220 0.096393 0.033 Uiso 1 1 calc GR . . . .
H32C H 1.088915 0.546108 0.102687 0.033 Uiso 1 1 calc GR . . . .
C38 C 0.9280(3) 0.1467(3) 0.03512(18) 0.0212(6) Uani 1 1 d . . . . .
H38A H 0.940002 0.235429 0.006848 0.032 Uiso 1 1 calc GR . . . .
H38B H 0.904304 0.104580 -0.001891 0.032 Uiso 1 1 calc GR . . . .
H38C H 1.013595 0.114546 0.054617 0.032 Uiso 1 1 calc GR . . . .
C18 C 0.2495(3) 0.3018(3) 0.65897(19) 0.0219(6) Uani 1 1 d . . . . .
H18 H 0.207570 0.270350 0.713530 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7974(3) 0.6055(3) 0.14442(19) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.818402 0.684554 0.151598 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.861247 0.594365 0.099388 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.806854 0.538298 0.193766 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.2109(4) 0.4177(3) 0.6087(2) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.143438 0.463225 0.630593 0.033 Uiso 1 1 calc R . . . .
C39 C 0.7923(3) -0.0194(3) 0.14962(18) 0.0198(6) Uani 1 1 d . . . . .
H39A H 0.871417 -0.050094 0.176979 0.030 Uiso 1 1 calc GR . . . .
H39B H 0.785868 -0.059620 0.108737 0.030 Uiso 1 1 calc GR . . . .
H39C H 0.708277 -0.037843 0.189053 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.3555(4) 0.9593(3) 0.2194(2) 0.0315(8) Uani 1 1 d . . . . .
H10A H 0.410635 0.957182 0.261649 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.297225 1.031247 0.210715 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.416434 0.964809 0.169286 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.1591(3) 0.8366(3) 0.3217(2) 0.0264(7) Uani 1 1 d . . . . .
H12A H 0.102556 0.760410 0.339777 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.100063 0.907802 0.308247 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.209336 0.840312 0.364907 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.1794(4) 0.8413(3) 0.1765(2) 0.0288(7) Uani 1 1 d . . . . .
H11A H 0.242746 0.840309 0.128556 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.126125 0.916375 0.163753 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.116945 0.768840 0.193896 0.043 Uiso 1 1 calc GR . . . .


_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 O1 1.868(2) . ?
Ni1 N1 1.856(2) . ?
Ni1 N4 1.846(2) . ?
Ni1 N2 1.823(2) . ?
O1 C1 1.303(3) . ?
N1 C15 1.379(4) . ?
N1 C14 1.362(4) . ?
O2 C40 1.372(3) . ?
N4 C26 1.356(4) . ?
N4 C27 1.443(3) . ?
N2 N3 1.290(3) . ?
N2 C20 1.424(3) . ?
N3 C21 1.364(4) . ?
C15 C20 1.412(4) . ?
C15 C16 1.409(4) . ?
C20 C19 1.382(4) . ?
C14 C13 1.418(4) . ?
C14 C1 1.444(4) . ?
C26 C21 1.437(4) . ?
C26 C25 1.425(4) . ?
C30 C29 1.533(4) . ?
C30 C31 1.529(4) . ?
C30 C33 1.538(4) . ?
C30 C32 1.531(4) . ?
C21 C22 1.419(4) . ?
C8 C9 1.530(4) . ?
C8 C13 1.362(4) . ?
C8 C7 1.425(4) . ?
C40 C27 1.391(4) . ?
C40 C35 1.403(4) . ?
C28 C27 1.386(4) . ?
C28 C29 1.400(4) . ?
C16 C17 1.371(4) . ?
C22 C23 1.366(4) . ?
C9 C10 1.536(4) . ?
C9 C12 1.526(4) . ?
C9 C11 1.536(4) . ?
C23 C24 1.404(4) . ?
C29 C34 1.393(4) . ?
C3 C2 1.534(4) . ?
C3 C6 1.539(4) . ?
C3 C5 1.541(4) . ?
C3 C4 1.527(4) . ?
C1 C2 1.428(4) . ?
C2 C7 1.376(4) . ?
C36 C35 1.538(4) . ?
C36 C37 1.540(4) . ?
C36 C38 1.531(4) . ?
C36 C39 1.536(4) . ?
C34 C35 1.400(4) . ?
C25 C24 1.364(4) . ?
C19 C18 1.386(4) . ?
C18 C17 1.396(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 O1 85.20(10) . . ?
N4 Ni1 O1 94.11(9) . . ?
N4 Ni1 N1 179.23(12) . . ?
N2 Ni1 O1 171.54(10) . . ?
N2 Ni1 N1 86.36(10) . . ?
N2 Ni1 N4 94.34(10) . . ?
C1 O1 Ni1 112.72(18) . . ?
C15 N1 Ni1 114.27(19) . . ?
C14 N1 Ni1 114.29(19) . . ?
C14 N1 C15 131.4(2) . . ?
C26 N4 Ni1 125.45(19) . . ?
C26 N4 C27 115.2(2) . . ?
C27 N4 Ni1 119.14(18) . . ?
N3 N2 Ni1 132.08(19) . . ?
N3 N2 C20 114.9(2) . . ?
C20 N2 Ni1 112.97(18) . . ?
N2 N3 C21 119.9(2) . . ?
N1 C15 C20 112.7(2) . . ?
N1 C15 C16 129.8(3) . . ?
C16 C15 C20 117.5(3) . . ?
C15 C20 N2 113.7(2) . . ?
C19 C20 N2 124.3(3) . . ?
C19 C20 C15 122.0(3) . . ?
N1 C14 C13 129.3(3) . . ?
N1 C14 C1 110.7(2) . . ?
C13 C14 C1 119.9(2) . . ?
N4 C26 C21 121.8(3) . . ?
N4 C26 C25 122.1(3) . . ?
C25 C26 C21 116.2(3) . . ?
C29 C30 C33 108.2(2) . . ?
C31 C30 C29 112.3(2) . . ?
C31 C30 C33 108.9(2) . . ?
C31 C30 C32 107.2(2) . . ?
C32 C30 C29 111.0(2) . . ?
C32 C30 C33 109.1(2) . . ?
N3 C21 C26 126.4(2) . . ?
N3 C21 C22 113.5(2) . . ?
C22 C21 C26 120.0(3) . . ?
C13 C8 C9 122.9(3) . . ?
C13 C8 C7 119.0(3) . . ?
C7 C8 C9 118.1(3) . . ?
O2 C40 C27 119.2(3) . . ?
O2 C40 C35 120.0(2) . . ?
C27 C40 C35 120.8(3) . . ?
C27 C28 C29 119.9(2) . . ?
C40 C27 N4 119.2(3) . . ?
C28 C27 N4 119.5(2) . . ?
C28 C27 C40 121.3(3) . . ?
C17 C16 C15 120.2(3) . . ?
C23 C22 C21 121.4(3) . . ?
C8 C9 C10 108.9(2) . . ?
C8 C9 C11 109.6(2) . . ?
C10 C9 C11 108.9(3) . . ?
C12 C9 C8 112.5(2) . . ?
C12 C9 C10 108.8(3) . . ?
C12 C9 C11 108.0(3) . . ?
C22 C23 C24 118.9(3) . . ?
C28 C29 C30 121.8(2) . . ?
C34 C29 C30 120.6(2) . . ?
C34 C29 C28 117.4(3) . . ?
C2 C3 C6 111.8(2) . . ?
C2 C3 C5 110.0(2) . . ?
C6 C3 C5 107.6(2) . . ?
C4 C3 C2 109.9(2) . . ?
C4 C3 C6 108.0(2) . . ?
C4 C3 C5 109.6(2) . . ?
C8 C13 C14 120.2(3) . . ?
O1 C1 C14 117.1(2) . . ?
O1 C1 C2 123.2(3) . . ?
C2 C1 C14 119.8(2) . . ?
C1 C2 C3 120.5(2) . . ?
C7 C2 C3 122.6(3) . . ?
C7 C2 C1 116.9(3) . . ?
C2 C7 C8 124.2(3) . . ?
C35 C36 C37 110.0(2) . . ?
C38 C36 C35 111.9(2) . . ?
C38 C36 C37 108.3(2) . . ?
C38 C36 C39 107.4(2) . . ?
C39 C36 C35 109.8(2) . . ?
C39 C36 C37 109.3(2) . . ?
C29 C34 C35 124.3(3) . . ?
C24 C25 C26 122.0(3) . . ?
C25 C24 C23 121.4(3) . . ?
C20 C19 C18 119.3(3) . . ?
C40 C35 C36 121.8(3) . . ?
C34 C35 C40 116.2(3) . . ?
C34 C35 C36 121.9(3) . . ?
C19 C18 C17 119.6(3) . . ?
C16 C17 C18 121.5(3) . . ?

_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 2221418'
loop_
_audit_author_name
_audit_author_address
'SAUMITRA BHOWMIK'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H49 N4 O2 Pd'
_chemical_formula_sum            'C40 H49 N4 O2 Pd'
_chemical_formula_weight         724.23
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   9.6069(9)
_cell_length_b                   11.3196(10)
_cell_length_c                   17.4614(16)
_cell_angle_alpha                72.042(3)
_cell_angle_beta                 81.586(3)
_cell_angle_gamma                89.255(3)
_cell_volume                     1785.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.314
_cell_measurement_theta_min      2.811
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.989
_exptl_transmission_factor_min   0.961
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28229
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7719
_reflns_number_total             8862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.206
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.074
_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)+(0.0232P)²+2.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C7(H7), C22(H22), C25(H25), C24(H24), C28(H28), C34(H34), C13(H13),
 C18(H18), C16(H16), C17(H17), C23(H23)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C5(H5A,H5B,H5C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C37(H37A,H37B,H37C),
  C33(H33A,H33B,H33C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58091(2) 0.30828(2) 0.39740(2) 0.01337(6) Uani 1 1 d . . . . .
O1 O 0.61774(18) 0.42898(15) 0.28372(10) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.5168(2) 0.21718(18) 0.50977(12) 0.0143(4) Uani 1 1 d . . . . .
N4 N 0.7161(2) 0.18137(18) 0.38385(12) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.5519(2) 0.11162(18) 0.55480(12) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.4439(2) 0.43148(18) 0.41426(12) 0.0145(4) Uani 1 1 d . . . . .
O2 O 0.6429(2) 0.0837(2) 0.26800(13) 0.0306(5) Uani 1 1 d . . . . .
H2 H 0.606194 0.077917 0.314504 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.4102(2) 0.2816(2) 0.54535(14) 0.0144(4) Uani 1 1 d . . . . .
C19 C 0.3488(3) 0.2364(2) 0.62645(15) 0.0186(5) Uani 1 1 d . . . . .
H19 H 0.375338 0.160789 0.659618 0.022 Uiso 1 1 calc R . . . .
C8 C 0.3530(2) 0.7238(2) 0.26435(15) 0.0150(5) Uani 1 1 d . . . . .
C21 C 0.6551(3) 0.0462(2) 0.52500(14) 0.0152(5) Uani 1 1 d . . . . .
C26 C 0.7361(2) 0.0776(2) 0.44436(14) 0.0136(4) Uani 1 1 d . . . . .
C15 C 0.3722(2) 0.3979(2) 0.49312(14) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.4512(2) 0.7153(2) 0.19684(15) 0.0158(5) Uani 1 1 d . . . . .
H7 H 0.453993 0.778468 0.147641 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4377(2) 0.5307(2) 0.34636(14) 0.0139(4) Uani 1 1 d . . . . .
C22 C 0.6824(3) -0.0673(2) 0.58430(15) 0.0185(5) Uani 1 1 d . . . . .
H22 H 0.629668 -0.088158 0.635991 0.022 Uiso 1 1 calc R . . . .
C2 C 0.5416(2) 0.6200(2) 0.19983(14) 0.0149(4) Uani 1 1 d . . . . .
C27 C 0.8024(2) 0.2063(2) 0.30618(14) 0.0132(4) Uani 1 1 d . . . . .
C25 C 0.8410(3) -0.0077(2) 0.43087(15) 0.0185(5) Uani 1 1 d . . . . .
H25 H 0.896320 0.010419 0.380042 0.022 Uiso 1 1 calc R . . . .
C24 C 0.8625(3) -0.1145(2) 0.49007(16) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.931379 -0.167688 0.478678 0.025 Uiso 1 1 calc R . . . .
C1 C 0.5364(2) 0.5234(2) 0.27655(14) 0.0153(5) Uani 1 1 d . . . . .
C35 C 0.8468(2) 0.1775(2) 0.17260(14) 0.0139(4) Uani 1 1 d . . . . .
C28 C 0.9225(2) 0.2834(2) 0.28828(14) 0.0146(4) Uani 1 1 d . . . . .
H28 H 0.946269 0.317699 0.326851 0.018 Uiso 1 1 calc R . . . .
C34 C 0.9671(3) 0.2541(2) 0.15737(14) 0.0156(5) Uani 1 1 d . . . . .
H34 H 1.024175 0.269513 0.107258 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3480(2) 0.6330(2) 0.33770(15) 0.0152(5) Uani 1 1 d . . . . .
H13 H 0.285201 0.638382 0.382287 0.018 Uiso 1 1 calc R . . . .
C3 C 0.6442(3) 0.6129(2) 0.12546(15) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.2485(3) 0.3044(2) 0.65740(16) 0.0218(5) Uani 1 1 d . . . . .
H18 H 0.206428 0.274123 0.711490 0.026 Uiso 1 1 calc R . . . .
C40 C 0.7636(2) 0.1558(2) 0.24879(14) 0.0144(4) Uani 1 1 d . . . . .
C9 C 0.2566(3) 0.8349(2) 0.25083(16) 0.0182(5) Uani 1 1 d . . . . .
C16 C 0.2701(3) 0.4642(2) 0.52757(16) 0.0235(5) Uani 1 1 d . . . . .
H16 H 0.242813 0.540404 0.495527 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6289(3) 0.7222(2) 0.04924(15) 0.0214(5) Uani 1 1 d . . . . .
H6A H 0.535361 0.720096 0.036329 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.695972 0.715881 0.004319 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.645684 0.799055 0.059452 0.032 Uiso 1 1 calc GR . . . .
C29 C 1.0071(2) 0.3092(2) 0.21274(14) 0.0137(4) Uani 1 1 d . . . . .
C17 C 0.2097(3) 0.4184(3) 0.60785(17) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.142355 0.464001 0.629330 0.030 Uiso 1 1 calc R . . . .
C36 C 0.8080(3) 0.1197(2) 0.10934(15) 0.0171(5) Uani 1 1 d . . . . .
C23 C 0.7821(3) -0.1456(2) 0.56820(16) 0.0229(5) Uani 1 1 d . . . . .
H23 H 0.797203 -0.218896 0.608133 0.027 Uiso 1 1 calc R . . . .
C30 C 1.1440(2) 0.3884(2) 0.19149(15) 0.0154(5) Uani 1 1 d . . . . .
C32 C 1.1587(3) 0.4793(2) 0.10457(16) 0.0215(5) Uani 1 1 d . . . . .
H32A H 1.156017 0.433642 0.066679 0.032 Uiso 1 1 calc GR . . . .
H32B H 1.246611 0.525421 0.092190 0.032 Uiso 1 1 calc GR . . . .
H32C H 1.082536 0.535621 0.100526 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.6158(3) 0.4928(2) 0.10584(16) 0.0232(5) Uani 1 1 d . . . . .
H5A H 0.625291 0.422266 0.152200 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.682345 0.488553 0.060117 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.522055 0.492455 0.092967 0.035 Uiso 1 1 calc GR . . . .
C38 C 0.6703(3) 0.1734(2) 0.08057(17) 0.0246(6) Uani 1 1 d . . . . .
H38A H 0.597415 0.158980 0.126663 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.643517 0.133767 0.043361 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.683841 0.261167 0.053686 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.9222(3) 0.1464(2) 0.03451(15) 0.0240(6) Uani 1 1 d . . . . .
H39A H 0.933721 0.234474 0.008636 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.894881 0.107704 -0.003083 0.036 Uiso 1 1 calc GR . . . .
H39C H 1.009487 0.113621 0.051099 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.7966(3) 0.6166(2) 0.14169(16) 0.0226(5) Uani 1 1 d . . . . .
H4A H 0.814648 0.692122 0.153248 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.859988 0.613398 0.094532 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.810461 0.546667 0.187461 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.1543(3) 0.8304(3) 0.32764(17) 0.0264(6) Uani 1 1 d . . . . .
H10A H 0.097426 0.755034 0.344957 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.094790 0.900521 0.316091 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.206487 0.832657 0.370055 0.040 Uiso 1 1 calc GR . . . .
C37 C 0.7891(3) -0.0221(2) 0.14613(16) 0.0213(5) Uani 1 1 d . . . . .
H37A H 0.872445 -0.055471 0.167909 0.032 Uiso 1 1 calc GR . . . .
H37B H 0.773100 -0.057376 0.104595 0.032 Uiso 1 1 calc GR . . . .
H37C H 0.709852 -0.042083 0.188876 0.032 Uiso 1 1 calc GR . . . .
C33 C 1.1523(3) 0.4656(2) 0.24919(17) 0.0241(6) Uani 1 1 d . . . . .
H33A H 1.071438 0.516359 0.248939 0.036 Uiso 1 1 calc GR . . . .
H33B H 1.236274 0.517646 0.231399 0.036 Uiso 1 1 calc GR . . . .
H33C H 1.154272 0.410940 0.303360 0.036 Uiso 1 1 calc GR . . . .
C31 C 1.2682(3) 0.3004(2) 0.19771(17) 0.0223(5) Uani 1 1 d . . . . .
H31A H 1.255634 0.238903 0.250446 0.033 Uiso 1 1 calc GR . . . .
H31B H 1.354508 0.347269 0.190101 0.033 Uiso 1 1 calc GR . . . .
H31C H 1.272068 0.260181 0.156461 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.3474(3) 0.9548(2) 0.22543(19) 0.0298(6) Uani 1 1 d . . . . .
H12A H 0.403422 0.952774 0.267044 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.287706 1.024856 0.218056 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.408104 0.961912 0.175269 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.1709(3) 0.8367(3) 0.18300(18) 0.0303(6) Uani 1 1 d . . . . .
H11A H 0.233728 0.839689 0.134282 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.113800 0.908529 0.172706 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.111439 0.762943 0.199536 0.046 Uiso 1 1 calc GR . . . .


_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
Pd1 O1 2.0167(16) . ?
Pd1 N2 1.9256(19) . ?
Pd1 N4 1.9694(19) . ?
Pd1 N1 1.9635(19) . ?
O1 C1 1.301(3) . ?
N2 N3 1.283(3) . ?
N2 C20 1.428(3) . ?
N4 C26 1.350(3) . ?
N4 C27 1.431(3) . ?
N3 C21 1.367(3) . ?
N1 C15 1.386(3) . ?
N1 C14 1.367(3) . ?
O2 C40 1.366(3) . ?
C20 C19 1.390(3) . ?
C20 C15 1.430(3) . ?
C19 C18 1.378(3) . ?
C8 C7 1.425(3) . ?
C8 C13 1.368(3) . ?
C8 C9 1.531(3) . ?
C21 C26 1.447(3) . ?
C21 C22 1.429(3) . ?
C26 C25 1.431(3) . ?
C15 C16 1.405(3) . ?
C7 C2 1.370(3) . ?
C14 C1 1.454(3) . ?
C14 C13 1.418(3) . ?
C22 C23 1.355(3) . ?
C2 C1 1.439(3) . ?
C2 C3 1.534(3) . ?
C27 C28 1.394(3) . ?
C27 C40 1.392(3) . ?
C25 C24 1.364(3) . ?
C24 C23 1.409(4) . ?
C35 C34 1.397(3) . ?
C35 C40 1.401(3) . ?
C35 C36 1.537(3) . ?
C28 C29 1.393(3) . ?
C34 C29 1.399(3) . ?
C3 C6 1.537(3) . ?
C3 C5 1.538(3) . ?
C3 C4 1.535(3) . ?
C18 C17 1.396(4) . ?
C9 C10 1.530(4) . ?
C9 C12 1.532(4) . ?
C9 C11 1.534(4) . ?
C16 C17 1.375(4) . ?
C29 C30 1.535(3) . ?
C36 C38 1.535(3) . ?
C36 C39 1.532(3) . ?
C36 C37 1.536(3) . ?
C30 C32 1.536(3) . ?
C30 C33 1.534(3) . ?
C30 C31 1.539(3) . ?

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 Pd1 O1 168.07(7) . . ?
N2 Pd1 N4 92.84(8) . . ?
N2 Pd1 N1 85.42(8) . . ?
N4 Pd1 O1 99.08(7) . . ?
N1 Pd1 O1 82.65(7) . . ?
N1 Pd1 N4 178.25(8) . . ?
C1 O1 Pd1 110.92(14) . . ?
N3 N2 Pd1 131.13(16) . . ?
N3 N2 C20 117.55(19) . . ?
C20 N2 Pd1 111.31(15) . . ?
C26 N4 Pd1 123.72(15) . . ?
C26 N4 C27 119.28(19) . . ?
C27 N4 Pd1 116.90(14) . . ?
N2 N3 C21 120.5(2) . . ?
C15 N1 Pd1 112.44(15) . . ?
C14 N1 Pd1 114.05(15) . . ?
C14 N1 C15 133.5(2) . . ?
N2 C20 C15 116.1(2) . . ?
C19 C20 N2 122.5(2) . . ?
C19 C20 C15 121.4(2) . . ?
C18 C19 C20 119.6(2) . . ?
C7 C8 C9 117.9(2) . . ?
C13 C8 C7 119.1(2) . . ?
C13 C8 C9 123.0(2) . . ?
N3 C21 C26 128.8(2) . . ?
N3 C21 C22 112.7(2) . . ?
C22 C21 C26 118.5(2) . . ?
N4 C26 C21 122.9(2) . . ?
N4 C26 C25 120.5(2) . . ?
C25 C26 C21 116.6(2) . . ?
N1 C15 C20 114.8(2) . . ?
N1 C15 C16 128.3(2) . . ?
C16 C15 C20 116.9(2) . . ?
C2 C7 C8 124.1(2) . . ?
N1 C14 C1 112.6(2) . . ?
N1 C14 C13 128.0(2) . . ?
C13 C14 C1 119.4(2) . . ?
C23 C22 C21 122.6(2) . . ?
C7 C2 C1 117.2(2) . . ?
C7 C2 C3 122.7(2) . . ?
C1 C2 C3 120.2(2) . . ?
C28 C27 N4 119.5(2) . . ?
C40 C27 N4 119.6(2) . . ?
C40 C27 C28 120.9(2) . . ?
C24 C25 C26 122.2(2) . . ?
C25 C24 C23 121.1(2) . . ?
O1 C1 C14 119.8(2) . . ?
O1 C1 C2 120.7(2) . . ?
C2 C1 C14 119.6(2) . . ?
C34 C35 C40 116.4(2) . . ?
C34 C35 C36 121.9(2) . . ?
C40 C35 C36 121.7(2) . . ?
C29 C28 C27 120.1(2) . . ?
C35 C34 C29 124.1(2) . . ?
C8 C13 C14 120.6(2) . . ?
C2 C3 C6 111.75(19) . . ?
C2 C3 C5 110.41(19) . . ?
C2 C3 C4 110.1(2) . . ?
C6 C3 C5 107.2(2) . . ?
C4 C3 C6 107.7(2) . . ?
C4 C3 C5 109.5(2) . . ?
C19 C18 C17 120.2(2) . . ?
O2 C40 C27 119.0(2) . . ?
O2 C40 C35 120.1(2) . . ?
C27 C40 C35 120.9(2) . . ?
C8 C9 C12 108.9(2) . . ?
C8 C9 C11 109.5(2) . . ?
C10 C9 C8 112.3(2) . . ?
C10 C9 C12 108.3(2) . . ?
C10 C9 C11 108.5(2) . . ?
C12 C9 C11 109.3(2) . . ?
C17 C16 C15 121.2(2) . . ?
C28 C29 C34 117.5(2) . . ?
C28 C29 C30 122.2(2) . . ?
C34 C29 C30 120.3(2) . . ?
C16 C17 C18 120.7(2) . . ?
C38 C36 C35 109.7(2) . . ?
C38 C36 C37 109.2(2) . . ?
C39 C36 C35 111.9(2) . . ?
C39 C36 C38 108.0(2) . . ?
C39 C36 C37 107.4(2) . . ?
C37 C36 C35 110.6(2) . . ?
C22 C23 C24 119.0(2) . . ?
C29 C30 C32 111.2(2) . . ?
C29 C30 C31 108.09(19) . . ?
C32 C30 C31 109.0(2) . . ?
C33 C30 C29 112.4(2) . . ?
C33 C30 C32 107.4(2) . . ?
C33 C30 C31 108.7(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_4
_database_code_depnum_ccdc_archive 'CCDC 2221419'
loop_
_audit_author_name
_audit_author_address
'SAUMITRA BHOWMIK'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H47 N4 O2 Pd)'
_chemical_formula_sum            'C80 H94 N8 O4 Pd2'
_chemical_formula_weight         1444.43
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   13.9262(9)
_cell_length_b                   18.0565(11)
_cell_length_c                   18.0843(18)
_cell_angle_alpha                103.105(2)
_cell_angle_beta                 112.102(2)
_cell_angle_gamma                110.877(2)
_cell_volume                     3578.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.462
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.894
_exptl_transmission_factor_min   0.676
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56737
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14129
_reflns_number_total             17980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.063
_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)+(0.0216P)²+5.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C62(H62), C13(H13), C28(H28), C16(H16), C63(H63), C68(H68),
 C64(H64), C74(H74), C19(H19), C22(H22), C17(H17), C53(H53), C23(H23), C18(H18),
  C58(H58), C57(H57), C7(H7), C34(H34), C47(H47), C59(H59), C56(H56)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C45(H45A,H45B,H45C), C77(H77A,H77B,H77C), C38(H38A,
 H38B,H38C), C52(H52A,H52B,H52C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C39(H39A,H39B,H39C), C4(H4A,H4B,H4C), C73(H73A,H73B,H73C), C5(H5A,H5B,H5C),
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C37(H37A,H37B,H37C), C32(H32A,H32B,
 H32C), C71(H71A,H71B,H71C), C6(H6A,H6B,H6C), C72(H72A,H72B,H72C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.78237(2) 0.41406(2) 0.35625(2) 0.01350(5) Uani 1 1 d . . . . .
Pd2 Pd 0.48800(2) 0.29627(2) 0.41245(2) 0.01368(5) Uani 1 1 d . . . . .
O3 O 0.42642(16) 0.19667(12) 0.44392(12) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.75786(16) 0.42903(12) 0.24355(12) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.70871(17) 0.56154(12) 0.67743(12) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.99082(17) 0.69548(12) 0.60544(12) 0.0196(4) Uani 1 1 d . . . . .
N3 N 0.80568(19) 0.38776(15) 0.45835(14) 0.0151(4) Uani 1 1 d . . . . .
N8 N 0.59830(19) 0.40074(15) 0.53411(14) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.86153(19) 0.54061(14) 0.44980(14) 0.0153(5) Uani 1 1 d . . . . .
N7 N 0.52857(19) 0.38886(15) 0.37335(14) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.7648(2) 0.31340(15) 0.46274(15) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.71598(19) 0.29173(15) 0.28106(14) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.37771(19) 0.20669(14) 0.29174(14) 0.0143(4) Uani 1 1 d . . . . .
N6 N 0.50696(19) 0.38271(15) 0.29504(14) 0.0160(5) Uani 1 1 d . . . . .
C26 C 0.9011(2) 0.54082(18) 0.53179(17) 0.0152(5) Uani 1 1 d . . . . .
C80 C 0.7117(2) 0.48991(17) 0.69169(18) 0.0161(5) Uani 1 1 d . . . . .
C24 C 0.9963(2) 0.61461(19) 0.69070(18) 0.0180(6) Uani 1 1 d . . . . .
H24 H 1.035810 0.665578 0.741277 0.022 Uiso 1 1 calc R . . . .
C66 C 0.6183(2) 0.47604(17) 0.52380(17) 0.0153(5) Uani 1 1 d . . . . .
C62 C 0.6027(2) 0.54869(18) 0.42498(19) 0.0194(6) Uani 1 1 d . . . . .
H62 H 0.578638 0.546632 0.368768 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8745(2) 0.46066(17) 0.53918(17) 0.0153(5) Uani 1 1 d . . . . .
C15 C 0.6670(2) 0.22495(18) 0.30038(17) 0.0154(5) Uani 1 1 d . . . . .
C25 C 0.9624(2) 0.61667(18) 0.60940(18) 0.0166(5) Uani 1 1 d . . . . .
C20 C 0.6936(2) 0.23784(18) 0.38935(17) 0.0160(5) Uani 1 1 d . . . . .
C67 C 0.6544(2) 0.40918(18) 0.61993(17) 0.0160(5) Uani 1 1 d . . . . .
C13 C 0.7224(2) 0.21316(17) 0.15294(17) 0.0155(5) Uani 1 1 d . . . . .
H13 H 0.718478 0.167578 0.169669 0.019 Uiso 1 1 calc R . . . .
C8 C 0.7316(2) 0.21118(18) 0.07883(17) 0.0166(5) Uani 1 1 d . . . . .
C61 C 0.5821(2) 0.47261(18) 0.43800(18) 0.0159(5) Uani 1 1 d . . . . .
C28 C 0.8225(3) 0.62364(19) 0.36600(19) 0.0191(6) Uani 1 1 d . . . . .
H28 H 0.781816 0.573825 0.314090 0.023 Uiso 1 1 calc R . . . .
C16 C 0.5826(2) 0.13810(18) 0.23442(18) 0.0172(5) Uani 1 1 d . . . . .
H16 H 0.561737 0.126906 0.176214 0.021 Uiso 1 1 calc R . . . .
C63 C 0.6594(2) 0.62754(18) 0.49678(19) 0.0197(6) Uani 1 1 d . . . . .
H63 H 0.672681 0.678175 0.487859 0.024 Uiso 1 1 calc R . . . .
C68 C 0.6597(2) 0.33765(18) 0.63491(18) 0.0171(5) Uani 1 1 d . . . . .
H68 H 0.619395 0.283582 0.587900 0.020 Uiso 1 1 calc R . . . .
C75 C 0.7727(2) 0.50133(18) 0.77842(17) 0.0173(5) Uani 1 1 d . . . . .
C27 C 0.8767(2) 0.61983(18) 0.44662(18) 0.0159(5) Uani 1 1 d . . . . .
C54 C 0.2967(2) 0.13045(18) 0.28903(17) 0.0151(5) Uani 1 1 d . . . . .
C14 C 0.7191(2) 0.28271(18) 0.20281(17) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.7346(2) 0.35690(17) 0.18365(17) 0.0148(5) Uani 1 1 d . . . . .
C64 C 0.6971(2) 0.63293(18) 0.58215(19) 0.0184(6) Uani 1 1 d . . . . .
H64 H 0.735749 0.686418 0.629609 0.022 Uiso 1 1 calc R . . . .
C74 C 0.7783(2) 0.42866(18) 0.78904(18) 0.0185(6) Uani 1 1 d . . . . .
H74 H 0.820231 0.434569 0.845936 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6415(3) 0.16457(18) 0.40630(19) 0.0195(6) Uani 1 1 d . . . . .
H19 H 0.662457 0.172833 0.463986 0.023 Uiso 1 1 calc R . . . .
C41 C 0.3292(2) 0.12813(17) 0.37245(17) 0.0152(5) Uani 1 1 d . . . . .
C65 C 0.6758(2) 0.55752(18) 0.59457(18) 0.0166(5) Uani 1 1 d . . . . .
C22 C 0.9098(2) 0.45748(19) 0.62064(18) 0.0183(6) Uani 1 1 d . . . . .
H22 H 0.893455 0.404570 0.625117 0.022 Uiso 1 1 calc R . . . .
C35 C 0.9545(2) 0.77741(18) 0.52412(18) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.5317(2) 0.07119(19) 0.25391(19) 0.0202(6) Uani 1 1 d . . . . .
H17 H 0.475368 0.016163 0.208670 0.024 Uiso 1 1 calc R . . . .
C53 C 0.1883(2) 0.06502(18) 0.21489(17) 0.0159(5) Uani 1 1 d . . . . .
H53 H 0.165044 0.070204 0.161761 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7384(2) 0.13539(18) 0.02680(18) 0.0177(5) Uani 1 1 d . . . . .
C10 C 0.8379(3) 0.12298(19) 0.0874(2) 0.0233(6) Uani 1 1 d . . . . .
H10A H 0.912749 0.175155 0.114281 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.840405 0.075037 0.053606 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.822670 0.110986 0.132100 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.9699(2) 0.53448(19) 0.69521(18) 0.0199(6) Uani 1 1 d . . . . .
H23 H 0.993127 0.532443 0.749793 0.024 Uiso 1 1 calc R . . . .
C40 C 0.9407(2) 0.69686(18) 0.52438(18) 0.0175(5) Uani 1 1 d . . . . .
C69 C 0.7250(2) 0.34714(18) 0.71988(18) 0.0184(6) Uani 1 1 d . . . . .
C29 C 0.8291(3) 0.70147(19) 0.36297(19) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.5628(3) 0.08370(19) 0.34155(19) 0.0222(6) Uani 1 1 d . . . . .
H18 H 0.529684 0.037119 0.354300 0.027 Uiso 1 1 calc R . . . .
C76 C 0.8271(2) 0.58664(18) 0.85814(18) 0.0187(6) Uani 1 1 d . . . . .
C48 C 0.1152(2) -0.00721(18) 0.21959(17) 0.0164(5) Uani 1 1 d . . . . .
C46 C 0.2017(3) -0.03842(19) 0.45872(18) 0.0211(6) Uani 1 1 d . . . . .
H46A H 0.229875 -0.041821 0.514465 0.032 Uiso 1 1 calc GR . . . .
H46B H 0.189874 -0.087942 0.415352 0.032 Uiso 1 1 calc GR . . . .
H46C H 0.127786 -0.038058 0.441751 0.032 Uiso 1 1 calc GR . . . .
C50 C -0.0008(3) -0.16826(19) 0.12679(19) 0.0231(6) Uani 1 1 d . . . . .
H50A H 0.062322 -0.165421 0.115650 0.035 Uiso 1 1 calc GR . . . .
H50B H -0.075350 -0.215231 0.077806 0.035 Uiso 1 1 calc GR . . . .
H50C H 0.011945 -0.178116 0.178831 0.035 Uiso 1 1 calc GR . . . .
C58 C 0.4053(3) 0.2403(2) 0.07623(19) 0.0222(6) Uani 1 1 d . . . . .
H58 H 0.408499 0.246928 0.027553 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3488(2) 0.1561(2) 0.07297(18) 0.0202(6) Uani 1 1 d . . . . .
H57 H 0.317280 0.107245 0.022311 0.024 Uiso 1 1 calc R . . . .
C44 C 0.3121(3) 0.1234(2) 0.53713(18) 0.0216(6) Uani 1 1 d . . . . .
H44A H 0.240745 0.127661 0.517460 0.032 Uiso 1 1 calc GR . . . .
H44B H 0.376412 0.176142 0.548004 0.032 Uiso 1 1 calc GR . . . .
H44C H 0.330746 0.114958 0.590280 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.7296(2) 0.27887(18) 0.05403(18) 0.0181(6) Uani 1 1 d . . . . .
H7 H 0.729264 0.275917 0.001914 0.022 Uiso 1 1 calc R . . . .
C43 C 0.2937(2) 0.04565(18) 0.46606(17) 0.0165(5) Uani 1 1 d . . . . .
C51 C -0.0248(3) -0.06921(19) 0.05527(18) 0.0224(6) Uani 1 1 d . . . . .
H51A H -0.027994 -0.016055 0.061317 0.034 Uiso 1 1 calc GR . . . .
H51B H -0.098858 -0.117440 0.006994 0.034 Uiso 1 1 calc GR . . . .
H51C H 0.038618 -0.066158 0.044473 0.034 Uiso 1 1 calc GR . . . .
C34 C 0.8973(3) 0.77680(19) 0.44227(19) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.904384 0.829227 0.439676 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3874(2) 0.21758(18) 0.22313(17) 0.0157(5) Uani 1 1 d . . . . .
C45 C 0.4098(2) 0.04214(19) 0.49372(18) 0.0203(6) Uani 1 1 d . . . . .
H45A H 0.437098 0.039718 0.549945 0.030 Uiso 1 1 calc GR . . . .
H45B H 0.468772 0.093311 0.497495 0.030 Uiso 1 1 calc GR . . . .
H45C H 0.396178 -0.008807 0.451050 0.030 Uiso 1 1 calc GR . . . .
C60 C 0.4512(2) 0.30404(18) 0.22794(17) 0.0170(5) Uani 1 1 d . . . . .
C47 C 0.1533(2) -0.01136(18) 0.30182(18) 0.0171(5) Uani 1 1 d . . . . .
H47 H 0.106302 -0.060858 0.304969 0.021 Uiso 1 1 calc R . . . .
C42 C 0.2563(2) 0.05353(18) 0.37825(17) 0.0149(5) Uani 1 1 d . . . . .
C59 C 0.4544(2) 0.3110(2) 0.15124(18) 0.0209(6) Uani 1 1 d . . . . .
H59 H 0.491628 0.366188 0.153201 0.025 Uiso 1 1 calc R . . . .
C30 C 0.7628(3) 0.7042(2) 0.2747(2) 0.0273(7) Uani 1 1 d . . . . .
C77 C 0.7254(3) 0.5984(2) 0.8618(2) 0.0321(8) Uani 1 1 d . . . . .
H77A H 0.679206 0.601532 0.808825 0.048 Uiso 1 1 calc GR . . . .
H77B H 0.757326 0.651206 0.911336 0.048 Uiso 1 1 calc GR . . . .
H77C H 0.675750 0.549700 0.867431 0.048 Uiso 1 1 calc GR . . . .
C38 C 1.1516(3) 0.8796(2) 0.6659(2) 0.0271(7) Uani 1 1 d . . . . .
H38A H 1.150259 0.831616 0.680886 0.041 Uiso 1 1 calc GR . . . .
H38B H 1.192546 0.931689 0.718636 0.041 Uiso 1 1 calc GR . . . .
H38C H 1.191985 0.887465 0.633083 0.041 Uiso 1 1 calc GR . . . .
C52 C -0.1065(2) -0.0889(2) 0.15470(19) 0.0230(6) Uani 1 1 d . . . . .
H52A H -0.091563 -0.093823 0.209214 0.034 Uiso 1 1 calc GR . . . .
H52B H -0.178701 -0.139570 0.107445 0.034 Uiso 1 1 calc GR . . . .
H52C H -0.113967 -0.037770 0.156804 0.034 Uiso 1 1 calc GR . . . .
C56 C 0.3400(2) 0.14548(18) 0.14259(17) 0.0174(5) Uani 1 1 d . . . . .
H56 H 0.301594 0.089169 0.137798 0.021 Uiso 1 1 calc R . . . .
C2 C 0.7281(2) 0.35035(18) 0.10184(17) 0.0169(5) Uani 1 1 d . . . . .
C49 C -0.0029(2) -0.08194(18) 0.13972(17) 0.0173(5) Uani 1 1 d . . . . .
C11 C 0.7606(3) 0.14874(19) -0.04715(19) 0.0227(6) Uani 1 1 d . . . . .
H11A H 0.695592 0.151537 -0.088456 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.767244 0.100870 -0.076423 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.833010 0.202177 -0.022926 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.6200(3) 0.05152(19) -0.0140(2) 0.0244(6) Uani 1 1 d . . . . .
H12A H 0.606323 0.040912 0.031755 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.623019 0.003360 -0.046831 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.556572 0.057838 -0.052393 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.9579(3) 0.84893(19) 0.6623(2) 0.0228(6) Uani 1 1 d . . . . .
H39A H 0.878602 0.837991 0.627190 0.034 Uiso 1 1 calc GR . . . .
H39B H 0.999487 0.901124 0.715108 0.034 Uiso 1 1 calc GR . . . .
H39C H 0.954591 0.800643 0.677200 0.034 Uiso 1 1 calc GR . . . .
C36 C 1.0237(2) 0.86021(18) 0.61015(19) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.6324(3) 0.4436(2) 0.0758(2) 0.0253(6) Uani 1 1 d . . . . .
H4A H 0.554811 0.393326 0.038422 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.634842 0.490127 0.057940 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.649127 0.461739 0.135485 0.038 Uiso 1 1 calc GR . . . .
C73 C 0.7499(3) 0.2168(2) 0.6691(2) 0.0332(8) Uani 1 1 d . . . . .
H73A H 0.680945 0.192913 0.612477 0.050 Uiso 1 1 calc GR . . . .
H73B H 0.758097 0.170258 0.682731 0.050 Uiso 1 1 calc GR . . . .
H73C H 0.819257 0.253052 0.668527 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.8485(3) 0.50246(19) 0.12274(19) 0.0229(6) Uani 1 1 d . . . . .
H5A H 0.870781 0.523186 0.183604 0.034 Uiso 1 1 calc GR . . . .
H5B H 0.846077 0.546961 0.102643 0.034 Uiso 1 1 calc GR . . . .
H5C H 0.905746 0.488374 0.115714 0.034 Uiso 1 1 calc GR . . . .
C70 C 0.7362(3) 0.27141(19) 0.73867(18) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.7256(3) 0.42079(19) 0.06884(18) 0.0197(6) Uani 1 1 d . . . . .
C79 C 0.9013(3) 0.5844(2) 0.94503(18) 0.0261(7) Uani 1 1 d . . . . .
H79A H 0.851601 0.537272 0.952394 0.039 Uiso 1 1 calc GR . . . .
H79B H 0.933637 0.638522 0.993124 0.039 Uiso 1 1 calc GR . . . .
H79C H 0.965010 0.575876 0.943678 0.039 Uiso 1 1 calc GR . . . .
C78 C 0.9125(3) 0.6666(2) 0.8552(2) 0.0305(7) Uani 1 1 d . . . . .
H78A H 0.976946 0.658936 0.854450 0.046 Uiso 1 1 calc GR . . . .
H78B H 0.943269 0.717868 0.906044 0.046 Uiso 1 1 calc GR . . . .
H78C H 0.870554 0.672908 0.803160 0.046 Uiso 1 1 calc GR . . . .
C37 C 1.0330(3) 0.94131(19) 0.5927(2) 0.0233(6) Uani 1 1 d . . . . .
H37A H 1.072226 0.949473 0.559183 0.035 Uiso 1 1 calc GR . . . .
H37B H 1.077798 0.991638 0.647655 0.035 Uiso 1 1 calc GR . . . .
H37C H 0.954727 0.933443 0.560533 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.6312(3) 0.6358(3) 0.2287(2) 0.0404(9) Uani 1 1 d . . . . .
H32A H 0.624020 0.579317 0.221062 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.589530 0.635219 0.172300 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.597672 0.649946 0.263768 0.061 Uiso 1 1 calc GR . . . .
C71 C 0.8434(3) 0.3024(2) 0.82851(19) 0.0307(7) Uani 1 1 d . . . . .
H71A H 0.914392 0.342007 0.832057 0.046 Uiso 1 1 calc GR . . . .
H71B H 0.849971 0.253068 0.835837 0.046 Uiso 1 1 calc GR . . . .
H71C H 0.832855 0.331474 0.873935 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.6911(3) 0.3905(2) -0.02845(19) 0.0278(7) Uani 1 1 d . . . . .
H6A H 0.753332 0.383898 -0.034852 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.679881 0.433172 -0.048704 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.618680 0.335706 -0.062507 0.042 Uiso 1 1 calc GR . . . .
C72 C 0.6232(3) 0.2133(2) 0.7378(2) 0.0326(7) Uani 1 1 d . . . . .
H72A H 0.616193 0.246602 0.783189 0.049 Uiso 1 1 calc GR . . . .
H72B H 0.628095 0.164510 0.747905 0.049 Uiso 1 1 calc GR . . . .
H72C H 0.554764 0.192680 0.681812 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.8170(4) 0.6848(2) 0.2187(2) 0.0377(8) Uani 1 1 d . . . . .
H31A H 0.898029 0.729972 0.246677 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.772632 0.682375 0.161868 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.814562 0.629757 0.212134 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.7713(4) 0.7937(2) 0.2861(2) 0.0432(10) Uani 1 1 d . . . . .
H33A H 0.737739 0.807217 0.321491 0.065 Uiso 1 1 calc GR . . . .
H33B H 0.728218 0.792354 0.229602 0.065 Uiso 1 1 calc GR . . . .
H33C H 0.853125 0.837488 0.314418 0.065 Uiso 1 1 calc GR . . . .


_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
Pd1 O1 2.0336(18) . ?
Pd1 N3 1.949(2) . ?
Pd1 N4 2.085(2) . ?
Pd1 N1 1.954(2) . ?
Pd2 O3 2.0065(19) . ?
Pd2 N8 2.066(2) . ?
Pd2 N7 1.944(2) . ?
Pd2 N5 1.961(2) . ?
O3 C41 1.341(3) . ?
O1 C1 1.331(3) . ?
O4 C80 1.387(3) . ?
O4 C65 1.368(3) . ?
O2 C25 1.361(3) . ?
O2 C40 1.377(3) . ?
N3 N2 1.293(3) . ?
N3 C21 1.401(3) . ?
N8 C66 1.358(3) . ?
N8 C67 1.392(3) . ?
N4 C26 1.372(3) . ?
N4 C27 1.387(3) . ?
N7 N6 1.301(3) . ?
N7 C61 1.396(3) . ?
N2 C20 1.353(3) . ?
N1 C15 1.351(3) . ?
N1 C14 1.406(3) . ?
N5 C54 1.411(3) . ?
N5 C55 1.347(3) . ?
N6 C60 1.348(3) . ?
C26 C21 1.412(4) . ?
C26 C25 1.403(4) . ?
C80 C67 1.407(4) . ?
C80 C75 1.397(4) . ?
C24 C25 1.379(4) . ?
C24 C23 1.390(4) . ?
C66 C61 1.418(4) . ?
C66 C65 1.407(4) . ?
C62 C61 1.393(4) . ?
C62 C63 1.388(4) . ?
C21 C22 1.389(4) . ?
C15 C20 1.449(4) . ?
C15 C16 1.431(4) . ?
C20 C19 1.428(4) . ?
C67 C68 1.399(4) . ?
C13 C8 1.387(4) . ?
C13 C14 1.397(4) . ?
C8 C9 1.530(4) . ?
C8 C7 1.400(4) . ?
C28 C27 1.398(4) . ?
C28 C29 1.390(4) . ?
C16 C17 1.363(4) . ?
C63 C64 1.398(4) . ?
C68 C69 1.391(4) . ?
C75 C74 1.393(4) . ?
C75 C76 1.538(4) . ?
C27 C40 1.412(4) . ?
C54 C41 1.418(4) . ?
C54 C53 1.400(4) . ?
C14 C1 1.422(4) . ?
C1 C2 1.422(4) . ?
C64 C65 1.376(4) . ?
C74 C69 1.404(4) . ?
C19 C18 1.350(4) . ?
C41 C42 1.423(4) . ?
C22 C23 1.387(4) . ?
C35 C40 1.399(4) . ?
C35 C34 1.387(4) . ?
C35 C36 1.541(4) . ?
C17 C18 1.415(4) . ?
C53 C48 1.383(4) . ?
C9 C10 1.536(4) . ?
C9 C11 1.532(4) . ?
C9 C12 1.535(4) . ?
C69 C70 1.527(4) . ?
C29 C34 1.407(4) . ?
C29 C30 1.537(4) . ?
C76 C77 1.528(4) . ?
C76 C79 1.541(4) . ?
C76 C78 1.536(4) . ?
C48 C47 1.408(4) . ?
C48 C49 1.536(4) . ?
C46 C43 1.536(4) . ?
C50 C49 1.535(4) . ?
C58 C57 1.416(4) . ?
C58 C59 1.353(4) . ?
C57 C56 1.359(4) . ?
C44 C43 1.538(4) . ?
C7 C2 1.393(4) . ?
C43 C45 1.531(4) . ?
C43 C42 1.532(4) . ?
C51 C49 1.529(4) . ?
C55 C60 1.458(4) . ?
C55 C56 1.434(4) . ?
C60 C59 1.436(4) . ?
C47 C42 1.384(4) . ?
C30 C32 1.533(5) . ?
C30 C31 1.524(4) . ?
C30 C33 1.538(4) . ?
C38 C36 1.535(4) . ?
C52 C49 1.533(4) . ?
C2 C3 1.528(4) . ?
C39 C36 1.542(4) . ?
C36 C37 1.538(4) . ?
C4 C3 1.533(4) . ?
C73 C70 1.530(4) . ?
C5 C3 1.533(4) . ?
C70 C71 1.532(4) . ?
C70 C72 1.542(4) . ?
C3 C6 1.538(4) . ?

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
O1 Pd1 N4 103.92(8) . . ?
N3 Pd1 O1 173.62(8) . . ?
N3 Pd1 N4 81.91(9) . . ?
N3 Pd1 N1 91.14(9) . . ?
N1 Pd1 O1 82.93(8) . . ?
N1 Pd1 N4 172.75(9) . . ?
O3 Pd2 N8 102.00(8) . . ?
N7 Pd2 O3 173.38(8) . . ?
N7 Pd2 N8 81.69(9) . . ?
N7 Pd2 N5 92.46(9) . . ?
N5 Pd2 O3 83.46(8) . . ?
N5 Pd2 N8 173.05(9) . . ?
C41 O3 Pd2 109.78(16) . . ?
C1 O1 Pd1 109.79(16) . . ?
C65 O4 C80 117.9(2) . . ?
C25 O2 C40 118.3(2) . . ?
N2 N3 Pd1 129.88(18) . . ?
N2 N3 C21 115.0(2) . . ?
C21 N3 Pd1 115.08(17) . . ?
C66 N8 Pd2 109.35(17) . . ?
C66 N8 C67 116.3(2) . . ?
C67 N8 Pd2 134.34(18) . . ?
C26 N4 Pd1 109.15(17) . . ?
C26 N4 C27 115.9(2) . . ?
C27 N4 Pd1 134.86(18) . . ?
N6 N7 Pd2 128.89(18) . . ?
N6 N7 C61 116.5(2) . . ?
C61 N7 Pd2 114.46(17) . . ?
N3 N2 C20 121.2(2) . . ?
C15 N1 Pd1 123.59(17) . . ?
C15 N1 C14 125.1(2) . . ?
C14 N1 Pd1 111.23(17) . . ?
C54 N5 Pd2 111.36(16) . . ?
C55 N5 Pd2 122.12(18) . . ?
C55 N5 C54 126.4(2) . . ?
N7 N6 C60 120.5(2) . . ?
N4 C26 C21 119.0(2) . . ?
N4 C26 C25 123.3(2) . . ?
C25 C26 C21 117.6(2) . . ?
O4 C80 C67 119.9(2) . . ?
O4 C80 C75 117.8(2) . . ?
C75 C80 C67 122.3(3) . . ?
C25 C24 C23 118.4(3) . . ?
N8 C66 C61 118.5(2) . . ?
N8 C66 C65 123.0(2) . . ?
C65 C66 C61 118.5(2) . . ?
C63 C62 C61 119.3(3) . . ?
N3 C21 C26 113.9(2) . . ?
C22 C21 N3 125.0(2) . . ?
C22 C21 C26 121.0(2) . . ?
N1 C15 C20 121.7(2) . . ?
N1 C15 C16 122.4(2) . . ?
C16 C15 C20 115.8(2) . . ?
O2 C25 C26 119.6(2) . . ?
O2 C25 C24 118.2(2) . . ?
C24 C25 C26 122.2(3) . . ?
N2 C20 C15 127.9(2) . . ?
N2 C20 C19 112.7(2) . . ?
C19 C20 C15 119.4(2) . . ?
N8 C67 C80 120.9(2) . . ?
N8 C67 C68 119.5(2) . . ?
C68 C67 C80 119.5(2) . . ?
C8 C13 C14 120.9(2) . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 C7 116.7(2) . . ?
C7 C8 C9 123.4(2) . . ?
N7 C61 C66 113.5(2) . . ?
C62 C61 N7 126.4(2) . . ?
C62 C61 C66 120.1(2) . . ?
C29 C28 C27 120.4(3) . . ?
C17 C16 C15 122.3(3) . . ?
C62 C63 C64 121.8(3) . . ?
C69 C68 C67 120.2(3) . . ?
C80 C75 C76 123.3(2) . . ?
C74 C75 C80 115.5(2) . . ?
C74 C75 C76 121.2(2) . . ?
N4 C27 C28 120.2(2) . . ?
N4 C27 C40 121.0(2) . . ?
C28 C27 C40 118.7(3) . . ?
N5 C54 C41 113.5(2) . . ?
C53 C54 N5 125.6(2) . . ?
C53 C54 C41 120.7(2) . . ?
N1 C14 C1 113.9(2) . . ?
C13 C14 N1 124.3(2) . . ?
C13 C14 C1 121.2(2) . . ?
O1 C1 C14 118.8(2) . . ?
O1 C1 C2 123.6(2) . . ?
C14 C1 C2 117.6(2) . . ?
C65 C64 C63 118.7(3) . . ?
C75 C74 C69 124.6(3) . . ?
C18 C19 C20 122.3(3) . . ?
O3 C41 C54 119.3(2) . . ?
O3 C41 C42 121.7(2) . . ?
C54 C41 C42 119.0(2) . . ?
O4 C65 C66 119.2(2) . . ?
O4 C65 C64 119.2(2) . . ?
C64 C65 C66 121.6(3) . . ?
C23 C22 C21 118.9(3) . . ?
C40 C35 C36 121.6(3) . . ?
C34 C35 C40 115.8(3) . . ?
C34 C35 C36 122.6(3) . . ?
C16 C17 C18 121.4(3) . . ?
C48 C53 C54 120.9(2) . . ?
C8 C9 C10 110.8(2) . . ?
C8 C9 C11 112.4(2) . . ?
C8 C9 C12 108.6(2) . . ?
C11 C9 C10 108.4(2) . . ?
C11 C9 C12 108.4(2) . . ?
C12 C9 C10 108.1(2) . . ?
C22 C23 C24 121.9(3) . . ?
O2 C40 C27 120.8(2) . . ?
O2 C40 C35 116.4(2) . . ?
C35 C40 C27 122.7(3) . . ?
C68 C69 C74 117.7(3) . . ?
C68 C69 C70 121.8(2) . . ?
C74 C69 C70 120.4(2) . . ?
C28 C29 C34 118.4(3) . . ?
C28 C29 C30 120.3(3) . . ?
C34 C29 C30 121.3(3) . . ?
C19 C18 C17 118.7(3) . . ?
C75 C76 C79 111.9(2) . . ?
C77 C76 C75 108.0(2) . . ?
C77 C76 C79 108.1(2) . . ?
C77 C76 C78 110.4(3) . . ?
C78 C76 C75 113.0(2) . . ?
C78 C76 C79 105.3(2) . . ?
C53 C48 C47 117.4(2) . . ?
C53 C48 C49 122.9(2) . . ?
C47 C48 C49 119.6(2) . . ?
C59 C58 C57 119.0(3) . . ?
C56 C57 C58 121.1(3) . . ?
C2 C7 C8 124.7(2) . . ?
C46 C43 C44 108.1(2) . . ?
C45 C43 C46 107.4(2) . . ?
C45 C43 C44 110.0(2) . . ?
C45 C43 C42 107.8(2) . . ?
C42 C43 C46 112.2(2) . . ?
C42 C43 C44 111.3(2) . . ?
C35 C34 C29 123.8(3) . . ?
N5 C55 C60 121.5(2) . . ?
N5 C55 C56 122.4(2) . . ?
C56 C55 C60 116.0(2) . . ?
N6 C60 C55 129.2(2) . . ?
N6 C60 C59 112.2(2) . . ?
C59 C60 C55 118.6(2) . . ?
C42 C47 C48 124.2(3) . . ?
C41 C42 C43 120.4(2) . . ?
C47 C42 C41 117.5(2) . . ?
C47 C42 C43 122.1(2) . . ?
C58 C59 C60 122.5(3) . . ?
C29 C30 C33 112.3(3) . . ?
C32 C30 C29 108.8(3) . . ?
C32 C30 C33 108.2(3) . . ?
C31 C30 C29 108.9(3) . . ?
C31 C30 C32 110.5(3) . . ?
C31 C30 C33 108.2(3) . . ?
C57 C56 C55 122.6(3) . . ?
C1 C2 C3 121.8(2) . . ?
C7 C2 C1 117.5(2) . . ?
C7 C2 C3 120.6(2) . . ?
C50 C49 C48 109.4(2) . . ?
C51 C49 C48 112.1(2) . . ?
C51 C49 C50 107.9(2) . . ?
C51 C49 C52 108.7(2) . . ?
C52 C49 C48 110.1(2) . . ?
C52 C49 C50 108.6(2) . . ?
C35 C36 C39 109.3(2) . . ?
C38 C36 C35 111.5(2) . . ?
C38 C36 C39 110.3(2) . . ?
C38 C36 C37 106.5(2) . . ?
C37 C36 C35 111.8(2) . . ?
C37 C36 C39 107.4(2) . . ?
C69 C70 C73 110.9(2) . . ?
C69 C70 C71 112.4(2) . . ?
C69 C70 C72 108.6(2) . . ?
C73 C70 C71 107.7(3) . . ?
C73 C70 C72 109.2(3) . . ?
C71 C70 C72 108.0(3) . . ?
C2 C3 C4 110.4(2) . . ?
C2 C3 C5 109.8(2) . . ?
C2 C3 C6 112.1(2) . . ?
C4 C3 C6 106.3(2) . . ?
C5 C3 C4 109.9(2) . . ?
C5 C3 C6 108.2(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 2221417'
loop_
_audit_author_name
_audit_author_address
'SAUMITRA BHOWMIK'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-07-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(F6 Sb), 2(C40 H48 N4 Ni O2), C H2 Cl2, 3[CH2Cl2]'
_chemical_formula_sum            'C84 H104 Cl8 F12 N8 Ni2 O4 Sb2'
_chemical_formula_weight         2162.27
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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                   9.5233(14)
_cell_length_b                   18.212(3)
_cell_length_c                   27.463(4)
_cell_angle_alpha                81.734(4)
_cell_angle_beta                 83.363(4)
_cell_angle_gamma                85.055(4)
_cell_volume                     4670.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.319
_cell_measurement_theta_min      2.158
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.977
_exptl_transmission_factor_min   0.920
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56507
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13430
_reflns_number_total             16486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.083
_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     1141
_refine_ls_number_reflns         16486
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.050
_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)+(0.0350P)²+5.9080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0983
_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, All O(H) groups
2. Restrained distances
 C69-C02C \\sim C69-C70
 with sigma of 0.02
 C37-C03F \\sim C37-C39
 with sigma of 0.02
 C30-C34 \\sim C30-C8A
 with sigma of 0.02
 C34-C30 \\sim C7A-C30 \\sim C31-C30 \\sim C8A-C30 \\sim C33-C30 \\sim C13-C8
\\sim C6A-C30
 with sigma of 0.04
 C02C-C72 \\sim C70-C32
 with sigma of 0.02
 C02C-C71 \\sim C70-C0
 with sigma of 0.02
 C69-C72 \\sim C69-C32
 with sigma of 0.04
 C71-C72 \\sim C0-C32
 with sigma of 0.04
 C02C-C73 \\sim C70-C03C
 with sigma of 0.02
 C72-C73 \\sim C32-C03C
 with sigma of 0.04
 C69-C71 \\sim C69-C0
 with sigma of 0.04
 C69-C73 \\sim C69-C03C
 with sigma of 0.04
 C71-C73 \\sim C0-C03C
 with sigma of 0.04
 C37-C038 \\sim C37-C38
 with sigma of 0.02
 C37-C03G \\sim C37-C03H
 with sigma of 0.02
 C30-C33 \\sim C30-C7A
 with sigma of 0.02
 C30-C31 \\sim C30-C6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C39 \\sim C37: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C39) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C8A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C32) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C02C) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C6A) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6A, C33, C7A, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O6(0.55) H6(0.55) O3(0.55) H3(0.55) C02C(0.55) O2(0.45) H2(0.45)
 O5(0.45) H5(0.45) C71(0.55) H71A(0.55) H71B(0.55) H71C(0.55) C038(0.55)
 H03A(0.55) H03B(0.55) H03C(0.55) C72(0.55) H72A(0.55) H72B(0.55) H72C(0.55)
 C73(0.55) H73A(0.55) H73B(0.55) H73C(0.55) C03F(0.55) H03D(0.55) H03E(0.55)
 H03F(0.55) C03G(0.55) H03G(0.55) H03H(0.55) H03I(0.55) C70(0.45) C0(0.45)
 H0A(0.45) H0B(0.45) H0C(0.45) C32(0.45) H32A(0.45) H32B(0.45) H32C(0.45)
 C03C(0.45) H03M(0.45) H03N(0.45) H03O(0.45) C38(0.45) H38A(0.45) H38B(0.45)
 H38C(0.45) C39(0.45) H39A(0.45) H39B(0.45) H39C(0.45) C03H(0.45) H03J(0.45)
 H03K(0.45) H03L(0.45) C33(0.65) H33A(0.65) H33B(0.65) H33C(0.65) C31(0.65)
 H31A(0.65) H31B(0.65) H31C(0.65) C34(0.65) H34A(0.65) H34B(0.65) H34C(0.65)
 C7A(0.35) H7AA(0.35) H7AB(0.35) H7AC(0.35) C6A(0.35) H6AA(0.35) H6AB(0.35)
 H6AC(0.35) C8A(0.35) H8AA(0.35) H8AB(0.35) H8AC(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C02R(H02D,H02E)
6.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C7(H7), C63(H63), C62(H62), C64(H64), C16(H16), C25(H25), C22(H22),
 C65(H65), C24(H24), C19(H19), C13(H13), C17(H17), C56(H56), C18(H18), C47(H47),
  C57(H57), C23(H23), C74(H74), C58(H58), C59(H59), C35(H35)
6.c Tetrahedral OH refined with riding coordinates:
 O6(H6), O3(H3), O2(H2), O5(H5)
6.d Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C12(H12A,H12B,
 H12C), C6(H6A,H6B,H6C), C46(H46A,H46B,H46C), C11(H11A,H11B,H11C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C), C4(H4A,H4B,H4C), C45(H45A,H45B,H45C),
 C44(H44A,H44B,H44C), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C77(H77A,H77B,
 H77C), C71(H71A,H71B,H71C), C038(H03A,H03B,H03C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C03F(H03D,H03E,H03F), C03G(H03G,H03H,H03I), C0(H0A,H0B,
 H0C), C32(H32A,H32B,H32C), C03C(H03M,H03N,H03O), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C03H(H03J,H03K,H03L), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C),
 C34(H34A,H34B,H34C), C7A(H7AA,H7AB,H7AC), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,
 H8AC)
;
_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
Sb1 Sb 0.40972(3) 0.73132(2) 0.45793(2) 0.02358(7) Uani 1 1 d . . . . .
Sb2 Sb 0.61959(3) 0.50822(2) 0.19188(2) 0.02588(7) Uani 1 1 d . . . . .
Ni1 Ni 0.07615(5) 0.82993(2) 0.53395(2) 0.01701(10) Uani 1 1 d . . . . .
Ni04 Ni 0.93060(5) 0.58537(2) 0.09002(2) 0.01601(10) Uani 1 1 d . . . . .
Cl05 Cl 0.79039(13) 0.60069(6) 0.37558(4) 0.0462(3) Uani 1 1 d . . . . .
Cl06 Cl 0.73967(15) 0.68746(8) 0.28113(4) 0.0593(4) Uani 1 1 d . . . . .
F8 F 0.5173(2) 0.42352(13) 0.20688(9) 0.0387(6) Uani 1 1 d . . . . .
F9 F 0.4490(2) 0.56742(13) 0.18796(9) 0.0402(6) Uani 1 1 d . . . . .
F7 F 0.6237(2) 0.50157(14) 0.12391(8) 0.0376(6) Uani 1 1 d . . . . .
F5 F 0.3780(2) 0.82345(12) 0.48104(9) 0.0396(6) Uani 1 1 d . . . . .
O1 O 0.0682(2) 0.75358(12) 0.58832(8) 0.0201(5) Uani 1 1 d . . . . .
O4 O 0.9233(2) 0.68275(12) 0.10782(9) 0.0192(5) Uani 1 1 d . . . . .
F1 F 0.2497(2) 0.74992(15) 0.42381(9) 0.0441(6) Uani 1 1 d . . . . .
F3 F 0.5216(2) 0.77359(14) 0.40224(9) 0.0423(6) Uani 1 1 d . . . . .
F11 F 0.7217(3) 0.59344(14) 0.17524(10) 0.0459(6) Uani 1 1 d . . . . .
F10 F 0.6117(3) 0.51631(15) 0.25935(9) 0.0460(7) Uani 1 1 d . . . . .
F4 F 0.5700(2) 0.71316(14) 0.49288(9) 0.0453(6) Uani 1 1 d . . . . .
F12 F 0.7892(2) 0.44935(14) 0.19452(9) 0.0407(6) Uani 1 1 d . . . . .
F6 F 0.2962(3) 0.68850(15) 0.51302(10) 0.0506(7) Uani 1 1 d . . . . .
N8 N 0.8150(3) 0.60906(15) 0.03982(10) 0.0184(6) Uani 1 1 d . . . . .
N1 N -0.0310(3) 0.76826(15) 0.50675(10) 0.0182(6) Uani 1 1 d . . . . .
N5 N 1.0479(3) 0.56282(15) 0.14076(10) 0.0173(6) Uani 1 1 d . . . . .
F2 F 0.4491(3) 0.63907(14) 0.43543(12) 0.0581(8) Uani 1 1 d . . . . .
N6 N 0.9498(3) 0.48721(15) 0.08416(10) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.0723(3) 0.89184(15) 0.47623(11) 0.0194(6) Uani 1 1 d . . . . .
N4 N 0.1785(3) 0.89023(15) 0.56236(11) 0.0198(6) Uani 1 1 d . . . . .
N7 N 0.9001(3) 0.44903(15) 0.05481(10) 0.0192(6) Uani 1 1 d . . . . .
N3 N 0.1258(3) 0.95442(15) 0.46090(11) 0.0213(7) Uani 1 1 d . . . . .
C53 C 1.1322(4) 0.61677(19) 0.21015(12) 0.0188(7) Uani 1 1 d . . . . .
H53 H 1.177481 0.571945 0.224985 0.023 Uiso 1 1 calc R U . . .
C7 C -0.0914(4) 0.58188(19) 0.60570(13) 0.0214(8) Uani 1 1 d . . . . .
H7 H -0.107083 0.539243 0.629441 0.026 Uiso 1 1 calc R U . . .
C54 C 1.0604(4) 0.61701(19) 0.16716(13) 0.0184(7) Uani 1 1 d . . . . .
C48 C 1.1353(4) 0.6809(2) 0.22959(13) 0.0207(8) Uani 1 1 d . . . . .
C41 C 0.9827(4) 0.68613(18) 0.14601(12) 0.0175(7) Uani 1 1 d . . . . .
C14 C -0.0598(4) 0.70419(19) 0.53419(13) 0.0193(8) Uani 1 1 d . . . . .
C2 C -0.0125(4) 0.63325(18) 0.61827(13) 0.0191(8) Uani 1 1 d . . . . .
C66 C 0.7701(4) 0.56007(19) 0.01341(12) 0.0188(7) Uani 1 1 d . . . . .
C63 C 0.6762(4) 0.4566(2) -0.04309(13) 0.0243(8) Uani 1 1 d . . . . .
H63 H 0.644511 0.422782 -0.062061 0.029 Uiso 1 1 calc R U . . .
C62 C 0.7658(4) 0.4323(2) -0.00778(13) 0.0229(8) Uani 1 1 d . . . . .
H62 H 0.796733 0.381062 -0.002424 0.027 Uiso 1 1 calc R U . . .
C1 C 0.0032(4) 0.69885(18) 0.58159(13) 0.0177(7) Uani 1 1 d . . . . .
C8 C -0.1543(4) 0.58517(19) 0.55984(13) 0.0204(8) Uani 1 1 d D . . . .
C67 C 0.7612(4) 0.68525(19) 0.02954(12) 0.0194(8) Uani 1 1 d . . . . .
C55 C 1.1002(4) 0.48783(18) 0.14765(12) 0.0173(7) Uani 1 1 d . . . . .
C49 C 1.2160(4) 0.6872(2) 0.27356(13) 0.0242(8) Uani 1 1 d . . . . .
C61 C 0.8139(4) 0.48226(19) 0.02120(13) 0.0195(8) Uani 1 1 d . . . . .
C20 C -0.0061(3) 0.86533(19) 0.44171(13) 0.0192(8) Uani 1 1 d . . . . .
C64 C 0.6315(4) 0.5330(2) -0.05085(14) 0.0262(8) Uani 1 1 d . . . . .
H64 H 0.568045 0.550248 -0.074954 0.031 Uiso 1 1 calc R U . . .
C16 C -0.1471(4) 0.7678(2) 0.42824(13) 0.0226(8) Uani 1 1 d . . . . .
H16 H -0.189522 0.722128 0.439202 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3189(4) 0.9958(2) 0.56289(14) 0.0240(8) Uani 1 1 d . . . . .
H25 H 0.340236 0.977532 0.595582 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0661(3) 0.79712(19) 0.45889(13) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.2118(4) 0.86704(19) 0.61242(13) 0.0219(8) Uani 1 1 d . . . . .
C26 C 0.2325(4) 0.95441(19) 0.53928(13) 0.0188(7) Uani 1 1 d . . . . .
C68 C 0.8416(4) 0.7359(2) -0.00201(13) 0.0210(8) Uani 1 1 d . . . . .
C28 C 0.3410(4) 0.8281(2) 0.62079(16) 0.0301(9) Uani 1 1 d . . . . .
C22 C 0.2606(4) 1.0529(2) 0.46719(15) 0.0267(9) Uani 1 1 d . . . . .
H22 H 0.241223 1.072268 0.434459 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6779(4) 0.5828(2) -0.02435(13) 0.0237(8) Uani 1 1 d . . . . .
H65 H 0.647768 0.633930 -0.031296 0.028 Uiso 1 1 calc R U . . .
C60 C 1.0401(4) 0.44515(19) 0.11779(13) 0.0189(7) Uani 1 1 d . . . . .
C80 C 0.6255(4) 0.7061(2) 0.05056(13) 0.0228(8) Uani 1 1 d . . . . .
C24 C 0.3716(4) 1.0604(2) 0.54012(15) 0.0291(9) Uani 1 1 d . . . . .
H24 H 0.429683 1.085920 0.557023 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0240(4) 0.9022(2) 0.39506(14) 0.0270(9) Uani 1 1 d . . . . .
H19 H 0.017966 0.947882 0.383641 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1363(4) 0.64544(18) 0.52451(13) 0.0209(8) Uani 1 1 d D . . . .
H13 H -0.174530 0.647962 0.493819 0.025 Uiso 1 1 calc R U . . .
C17 C -0.1653(4) 0.8054(2) 0.38195(13) 0.0259(8) Uani 1 1 d . . . . .
H17 H -0.220916 0.785355 0.361186 0.031 Uiso 1 1 calc R U . . .
C56 C 1.2011(4) 0.4537(2) 0.17831(13) 0.0226(8) Uani 1 1 d . . . . .
H56 H 1.248422 0.482205 0.196889 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9785(4) 0.75330(19) 0.16944(13) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.0611(4) 0.6232(2) 0.66561(13) 0.0241(8) Uani 1 1 d . . . . .
C18 C -0.1044(4) 0.8715(2) 0.36514(14) 0.0281(9) Uani 1 1 d . . . . .
H18 H -0.117421 0.896155 0.332902 0.034 Uiso 1 1 calc R U . . .
C9 C -0.2396(4) 0.52044(19) 0.55387(14) 0.0238(8) Uani 1 1 d . . . . .
C47 C 1.0573(4) 0.7477(2) 0.20798(13) 0.0242(8) Uani 1 1 d . . . . .
H47 H 1.062187 0.791764 0.222359 0.029 Uiso 1 1 calc R U . . .
C021 C 1.2729(4) 0.6114(2) 0.29723(14) 0.0289(9) Uani 1 1 d . . . . .
H02A H 1.194323 0.579331 0.307548 0.043 Uiso 1 1 calc R U . . .
H02B H 1.320047 0.617370 0.326162 0.043 Uiso 1 1 calc R U . . .
H02C H 1.341048 0.588681 0.273209 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2040(4) 0.98458(19) 0.49000(13) 0.0211(8) Uani 1 1 d . . . . .
C69 C 0.7884(4) 0.8096(2) -0.01326(13) 0.0242(8) Uani 1 1 d D . . . .
C40 C 0.1164(4) 0.88805(19) 0.65131(14) 0.0246(8) Uani 1 1 d . . . . .
C10 C -0.1488(4) 0.44679(19) 0.56461(14) 0.0253(8) Uani 1 1 d . . . . .
H10A H -0.124011 0.440964 0.598681 0.038 Uiso 1 1 calc R U . . .
H10B H -0.061964 0.447518 0.541649 0.038 Uiso 1 1 calc R U . . .
H10C H -0.202656 0.405093 0.560336 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0207(4) 0.55130(19) 0.69915(13) 0.0270(9) Uani 1 1 d . . . . .
H5A H 0.066497 0.546981 0.729716 0.040 Uiso 1 1 calc R U . . .
H5B H 0.052379 0.508354 0.681888 0.040 Uiso 1 1 calc R U . . .
H5C H -0.082358 0.552787 0.707201 0.040 Uiso 1 1 calc R U . . .
C75 C 0.5675(4) 0.7793(2) 0.03899(14) 0.0261(9) Uani 1 1 d . . . . .
C57 C 1.2306(4) 0.3776(2) 0.18107(14) 0.0260(8) Uani 1 1 d . . . . .
H57 H 1.298252 0.353863 0.202127 0.031 Uiso 1 1 calc R U . . .
O6 O 0.5466(4) 0.6576(2) 0.07976(14) 0.0118(8) Uani 0.55 1 d . . P . .
H6 H 0.592120 0.636938 0.103071 0.018 Uiso 0.55 1 calc R U P . .
C23 C 0.3415(4) 1.0906(2) 0.49140(15) 0.0294(9) Uani 1 1 d . . . . .
H23 H 0.377236 1.136319 0.476042 0.035 Uiso 1 1 calc R U . . .
O3 O 0.4264(4) 0.8045(2) 0.58704(15) 0.0147(9) Uani 0.55 1 d . . P . .
H3 H 0.399982 0.822211 0.559354 0.022 Uiso 0.55 1 calc R U P . .
C02C C 0.8718(11) 0.8654(7) -0.0507(4) 0.024(7) Uani 0.55 1 d D U P A 1
C12 C -0.3721(4) 0.5227(2) 0.59126(16) 0.0325(10) Uani 1 1 d . . . . .
H12A H -0.425898 0.479485 0.590462 0.049 Uiso 1 1 calc R U . . .
H12B H -0.431346 0.568435 0.582682 0.049 Uiso 1 1 calc R U . . .
H12C H -0.343659 0.521713 0.624542 0.049 Uiso 1 1 calc R U . . .
C74 C 0.6515(4) 0.8286(2) 0.00775(14) 0.0269(9) Uani 1 1 d . . . . .
H74 H 0.613639 0.878395 0.000152 0.032 Uiso 1 1 calc R U . . .
C58 C 1.1643(4) 0.3353(2) 0.15404(15) 0.0284(9) Uani 1 1 d . . . . .
H58 H 1.183905 0.282915 0.157649 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8888(4) 0.8231(2) 0.15138(14) 0.0265(9) Uani 1 1 d . . . . .
C59 C 1.0693(4) 0.36883(19) 0.12163(14) 0.0245(8) Uani 1 1 d . . . . .
H59 H 1.025067 0.339989 0.102391 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0166(5) 0.6880(2) 0.69550(14) 0.0345(10) Uani 1 1 d . . . . .
H6A H -0.086402 0.690562 0.703951 0.052 Uiso 1 1 calc R U . . .
H6B H 0.044075 0.734680 0.675715 0.052 Uiso 1 1 calc R U . . .
H6C H 0.063632 0.679962 0.725920 0.052 Uiso 1 1 calc R U . . .
C46 C 0.9392(4) 0.8522(2) 0.09781(15) 0.0320(9) Uani 1 1 d . . . . .
H46A H 0.933221 0.813622 0.076817 0.048 Uiso 1 1 calc R U . . .
H46B H 1.037643 0.865276 0.095642 0.048 Uiso 1 1 calc R U . . .
H46C H 0.879108 0.896403 0.086600 0.048 Uiso 1 1 calc R U . . .
C11 C -0.2841(5) 0.5245(2) 0.50198(15) 0.0349(10) Uani 1 1 d . . . . .
H11A H -0.199538 0.522927 0.478060 0.052 Uiso 1 1 calc R U . . .
H11B H -0.341623 0.571080 0.494025 0.052 Uiso 1 1 calc R U . . .
H11C H -0.339807 0.482271 0.500481 0.052 Uiso 1 1 calc R U . . .
C50 C 1.1180(5) 0.7244(3) 0.31291(15) 0.0397(11) Uani 1 1 d . . . . .
H50A H 1.086502 0.774875 0.298829 0.060 Uiso 1 1 calc R U . . .
H50B H 1.169662 0.726864 0.341429 0.060 Uiso 1 1 calc R U . . .
H50C H 1.035384 0.695279 0.323532 0.060 Uiso 1 1 calc R U . . .
C52 C 1.3407(4) 0.7347(2) 0.25457(16) 0.0362(10) Uani 1 1 d . . . . .
H52A H 1.403247 0.710517 0.229766 0.054 Uiso 1 1 calc R U . . .
H52B H 1.393717 0.740241 0.282209 0.054 Uiso 1 1 calc R U . . .
H52C H 1.305131 0.783894 0.239554 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2212(4) 0.6182(2) 0.65164(15) 0.0345(10) Uani 1 1 d . . . . .
H4A H 0.269601 0.610270 0.681771 0.052 Uiso 1 1 calc R U . . .
H4B H 0.248962 0.664635 0.631500 0.052 Uiso 1 1 calc R U . . .
H4C H 0.247762 0.576576 0.632692 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1500(5) 0.8714(2) 0.70020(15) 0.0360(10) Uani 1 1 d . . . . .
C45 C 0.7333(4) 0.8047(2) 0.15533(15) 0.0330(10) Uani 1 1 d . . . . .
H45A H 0.674994 0.849432 0.143832 0.049 Uiso 1 1 calc R U . . .
H45B H 0.700796 0.787028 0.189870 0.049 Uiso 1 1 calc R U . . .
H45C H 0.724669 0.765822 0.134804 0.049 Uiso 1 1 calc R U . . .
C02R C 0.6668(5) 0.6294(3) 0.33214(15) 0.0406(11) Uani 1 1 d . . . . .
H02D H 0.634371 0.585091 0.320868 0.049 Uiso 1 1 calc R U . . .
H02E H 0.583150 0.656120 0.348274 0.049 Uiso 1 1 calc R U . . .
C76 C 0.4143(4) 0.8020(2) 0.05828(16) 0.0324(10) Uani 1 1 d . . . . .
C29 C 0.3780(5) 0.8128(2) 0.66995(19) 0.0437(12) Uani 1 1 d . . . . .
C35 C 0.2795(5) 0.8355(2) 0.70747(16) 0.0408(12) Uani 1 1 d . . . . .
H35 H 0.304135 0.825221 0.740439 0.049 Uiso 1 1 calc R U . . .
C44 C 0.8995(5) 0.8848(2) 0.18305(17) 0.0424(12) Uani 1 1 d . . . . .
H44A H 0.998643 0.896460 0.181397 0.064 Uiso 1 1 calc R U . . .
H44B H 0.864197 0.868083 0.217459 0.064 Uiso 1 1 calc R U . . .
H44C H 0.842400 0.929451 0.170527 0.064 Uiso 1 1 calc R U . . .
C79 C 0.3890(5) 0.7860(4) 0.11413(19) 0.0683(18) Uani 1 1 d . . . . .
H79A H 0.290925 0.802010 0.125031 0.102 Uiso 1 1 calc R U . . .
H79B H 0.453909 0.813177 0.128929 0.102 Uiso 1 1 calc R U . . .
H79C H 0.405794 0.732522 0.124573 0.102 Uiso 1 1 calc R U . . .
C78 C 0.3122(5) 0.7592(3) 0.03527(19) 0.0500(13) Uani 1 1 d . . . . .
H78A H 0.333220 0.705644 0.044016 0.075 Uiso 1 1 calc R U . . .
H78B H 0.323970 0.771977 -0.000799 0.075 Uiso 1 1 calc R U . . .
H78C H 0.214382 0.772844 0.047935 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0461(6) 0.8939(3) 0.74357(17) 0.0557(14) Uani 1 1 d D U . . .
O2 O 0.0003(7) 0.9208(3) 0.6424(2) 0.0304(14) Uani 0.45 1 d . . P . .
H2 H -0.043540 0.894633 0.627325 0.046 Uiso 0.45 1 calc R U P . .
C77 C 0.3757(6) 0.8850(3) 0.0425(3) 0.077(2) Uani 1 1 d . . . . .
H77A H 0.279219 0.898137 0.056791 0.116 Uiso 1 1 calc R U . . .
H77B H 0.380781 0.895060 0.006347 0.116 Uiso 1 1 calc R U . . .
H77C H 0.442347 0.914787 0.054339 0.116 Uiso 1 1 calc R U . . .
O5 O 0.9667(7) 0.7133(3) -0.0225(2) 0.0396(16) Uani 0.45 1 d . . P . .
H5 H 0.978712 0.666804 -0.015985 0.059 Uiso 0.45 1 calc R U P . .
C71 C 0.8931(12) 0.9348(4) -0.0272(3) 0.051(3) Uani 0.55 1 d D . P A 1
H71A H 0.800931 0.956192 -0.014088 0.077 Uiso 0.55 1 calc R U P A 1
H71B H 0.938712 0.971542 -0.052287 0.077 Uiso 0.55 1 calc R U P A 1
H71C H 0.953283 0.920829 -0.000218 0.077 Uiso 0.55 1 calc R U P A 1
C038 C -0.0312(9) 0.8295(5) 0.7720(3) 0.033(2) Uani 0.55 1 d D . P B 1
H03A H -0.082998 0.807491 0.749576 0.050 Uiso 0.55 1 calc R U P B 1
H03B H -0.098142 0.847348 0.798379 0.050 Uiso 0.55 1 calc R U P B 1
H03C H 0.037363 0.791918 0.786641 0.050 Uiso 0.55 1 calc R U P B 1
C72 C 1.0199(8) 0.8335(4) -0.0697(3) 0.040(2) Uani 0.55 1 d D . P A 1
H72A H 1.070405 0.810797 -0.041518 0.061 Uiso 0.55 1 calc R U P A 1
H72B H 1.073458 0.873684 -0.088688 0.061 Uiso 0.55 1 calc R U P A 1
H72C H 1.010080 0.795809 -0.090947 0.061 Uiso 0.55 1 calc R U P A 1
C73 C 0.7905(10) 0.8906(6) -0.0956(3) 0.053(2) Uani 0.55 1 d D . P A 1
H73A H 0.776894 0.847350 -0.111661 0.079 Uiso 0.55 1 calc R U P A 1
H73B H 0.844525 0.926158 -0.119106 0.079 Uiso 0.55 1 calc R U P A 1
H73C H 0.697984 0.914381 -0.085037 0.079 Uiso 0.55 1 calc R U P A 1
C03F C 0.1104(9) 0.9347(4) 0.7791(3) 0.041(2) Uani 0.55 1 d D . P B 1
H03D H 0.183644 0.901874 0.795085 0.061 Uiso 0.55 1 calc R U P B 1
H03E H 0.036230 0.949574 0.804360 0.061 Uiso 0.55 1 calc R U P B 1
H03F H 0.152780 0.979097 0.760839 0.061 Uiso 0.55 1 calc R U P B 1
C03G C -0.0843(9) 0.9507(5) 0.7257(3) 0.047(2) Uani 0.55 1 d D . P B 1
H03G H -0.046880 0.995319 0.705880 0.071 Uiso 0.55 1 calc R U P B 1
H03H H -0.144799 0.964805 0.754684 0.071 Uiso 0.55 1 calc R U P B 1
H03I H -0.139991 0.926331 0.705611 0.071 Uiso 0.55 1 calc R U P B 1
C70 C 0.8699(17) 0.8685(7) -0.0484(5) 0.042(12) Uani 0.45 1 d D . P A 2
C0 C 1.0212(10) 0.8703(6) -0.0357(4) 0.043(3) Uani 0.45 1 d D . P A 2
H0A H 1.019280 0.889102 -0.003884 0.064 Uiso 0.45 1 calc R U P A 2
H0B H 1.074095 0.902928 -0.061553 0.064 Uiso 0.45 1 calc R U P A 2
H0C H 1.067496 0.819873 -0.033315 0.064 Uiso 0.45 1 calc R U P A 2
C32 C 0.8711(12) 0.8462(5) -0.1001(3) 0.042(2) Uani 0.45 1 d D U P A 2
H32A H 0.930405 0.799840 -0.102387 0.063 Uiso 0.45 1 calc R U P A 2
H32B H 0.909541 0.885627 -0.124958 0.063 Uiso 0.45 1 calc R U P A 2
H32C H 0.774213 0.838866 -0.106205 0.063 Uiso 0.45 1 calc R U P A 2
C03C C 0.7960(13) 0.9462(5) -0.0470(4) 0.047(3) Uani 0.45 1 d D . P A 2
H03M H 0.703752 0.948199 -0.059825 0.071 Uiso 0.45 1 calc R U P A 2
H03N H 0.854658 0.983032 -0.067439 0.071 Uiso 0.45 1 calc R U P A 2
H03O H 0.782371 0.957204 -0.012798 0.071 Uiso 0.45 1 calc R U P A 2
C38 C -0.0752(14) 0.8541(7) 0.7488(5) 0.057(4) Uani 0.45 1 d D . P B 2
H38A H -0.122820 0.865441 0.718563 0.086 Uiso 0.45 1 calc R U P B 2
H38B H -0.139669 0.868390 0.776921 0.086 Uiso 0.45 1 calc R U P B 2
H38C H -0.048136 0.800707 0.754664 0.086 Uiso 0.45 1 calc R U P B 2
C39 C 0.1366(14) 0.8613(6) 0.7903(4) 0.0602(17) Uani 0.45 1 d D U P B 2
H39A H 0.146662 0.806834 0.793415 0.090 Uiso 0.45 1 calc R U P B 2
H39B H 0.086447 0.876645 0.820814 0.090 Uiso 0.45 1 calc R U P B 2
H39C H 0.230641 0.880823 0.784602 0.090 Uiso 0.45 1 calc R U P B 2
C03H C 0.0569(18) 0.9740(6) 0.7387(5) 0.076(5) Uani 0.45 1 d D . P B 2
H03J H 0.155732 0.985332 0.728912 0.115 Uiso 0.45 1 calc R U P B 2
H03K H 0.024390 0.991631 0.770432 0.115 Uiso 0.45 1 calc R U P B 2
H03L H -0.002306 0.998865 0.713412 0.115 Uiso 0.45 1 calc R U P B 2
C30 C 0.5271(5) 0.7771(3) 0.6794(2) 0.0601(16) Uani 1 1 d D . . . .
C33 C 0.6359(8) 0.8282(5) 0.6521(3) 0.0348(19) Uani 0.65 1 d D . P C 1
H33A H 0.638742 0.827007 0.616445 0.052 Uiso 0.65 1 calc R U P C 1
H33B H 0.729337 0.811660 0.662909 0.052 Uiso 0.65 1 calc R U P C 1
H33C H 0.609985 0.879111 0.659282 0.052 Uiso 0.65 1 calc R U P C 1
C31 C 0.5456(10) 0.7009(4) 0.6708(4) 0.045(2) Uani 0.65 1 d D . P C 1
H31A H 0.477333 0.671761 0.693381 0.067 Uiso 0.65 1 calc R U P C 1
H31B H 0.642134 0.681076 0.676564 0.067 Uiso 0.65 1 calc R U P C 1
H31C H 0.530015 0.697704 0.636520 0.067 Uiso 0.65 1 calc R U P C 1
C34 C 0.5441(7) 0.7782(4) 0.7384(2) 0.0375(16) Uani 0.65 1 d D . P C 1
H34A H 0.528088 0.829412 0.746035 0.056 Uiso 0.65 1 calc R U P C 1
H34B H 0.639888 0.758633 0.745381 0.056 Uiso 0.65 1 calc R U P C 1
H34C H 0.474469 0.747276 0.758885 0.056 Uiso 0.65 1 calc R U P C 1
C7A C 0.536(3) 0.6947(9) 0.6993(9) 0.093(10) Uani 0.35 1 d D . P C 2
H7AA H 0.501665 0.687982 0.734610 0.139 Uiso 0.35 1 calc R U P C 2
H7AB H 0.634778 0.674510 0.694885 0.139 Uiso 0.35 1 calc R U P C 2
H7AC H 0.477573 0.668441 0.681338 0.139 Uiso 0.35 1 calc R U P C 2
C6A C 0.641(2) 0.8244(12) 0.6747(8) 0.067(7) Uani 0.35 1 d D U P C 2
H6AA H 0.642633 0.856877 0.642945 0.100 Uiso 0.35 1 calc R U P C 2
H6AB H 0.730994 0.793952 0.676095 0.100 Uiso 0.35 1 calc R U P C 2
H6AC H 0.628206 0.854803 0.701757 0.100 Uiso 0.35 1 calc R U P C 2
C8A C 0.603(3) 0.7439(15) 0.6257(8) 0.140(10) Uani 0.35 1 d D U P C 2
H8AA H 0.575669 0.693338 0.625559 0.209 Uiso 0.35 1 calc R U P C 2
H8AB H 0.706872 0.743150 0.624246 0.209 Uiso 0.35 1 calc R U P C 2
H8AC H 0.571051 0.776356 0.596918 0.209 Uiso 0.35 1 calc R U P C 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
Sb1 F5 1.866(2) . ?
Sb1 F1 1.861(2) . ?
Sb1 F3 1.869(2) . ?
Sb1 F4 1.876(2) . ?
Sb1 F6 1.870(2) . ?
Sb1 F2 1.866(2) . ?
Sb2 F8 1.866(2) . ?
Sb2 F9 1.876(2) . ?
Sb2 F7 1.883(2) . ?
Sb2 F11 1.875(2) . ?
Sb2 F10 1.872(2) . ?
Sb2 F12 1.863(2) . ?
Ni1 O1 1.888(2) . ?
Ni1 N1 1.864(3) . ?
Ni1 N2 1.810(3) . ?
Ni1 N4 1.836(3) . ?
Ni04 O4 1.900(2) . ?
Ni04 N8 1.843(3) . ?
Ni04 N5 1.864(3) . ?
Ni04 N6 1.810(3) . ?
Cl05 C02R 1.767(4) . ?
Cl06 C02R 1.743(4) . ?
O1 C1 1.264(4) . ?
O4 C41 1.259(4) . ?
N8 C66 1.352(4) . ?
N8 C67 1.437(4) . ?
N1 C14 1.326(4) . ?
N1 C15 1.410(4) . ?
N5 C54 1.327(4) . ?
N5 C55 1.407(4) . ?
N6 N7 1.290(4) . ?
N6 C60 1.430(4) . ?
N2 N3 1.284(4) . ?
N2 C20 1.431(4) . ?
N4 C27 1.442(4) . ?
N4 C26 1.359(4) . ?
N7 C61 1.350(4) . ?
N3 C21 1.353(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.430(5) . ?
C53 C48 1.356(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.354(5) . ?
C7 C8 1.447(5) . ?
C54 C41 1.483(5) . ?
C48 C49 1.527(5) . ?
C48 C47 1.458(5) . ?
C41 C42 1.457(5) . ?
C14 C1 1.482(5) . ?
C14 C13 1.417(5) . ?
C2 C1 1.454(5) . ?
C2 C3 1.528(5) . ?
C66 C61 1.435(5) . ?
C66 C65 1.429(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.367(5) . ?
C63 C64 1.412(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.426(5) . ?
C8 C13 1.365(5) . ?
C8 C9 1.526(5) . ?
C67 C68 1.388(5) . ?
C67 C80 1.398(5) . ?
C55 C60 1.405(5) . ?
C55 C56 1.397(5) . ?
C49 C021 1.522(5) . ?
C49 C50 1.539(5) . ?
C49 C52 1.528(5) . ?
C20 C15 1.408(5) . ?
C20 C19 1.380(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(5) . ?
C16 C17 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.426(5) . ?
C25 C24 1.359(5) . ?
C27 C28 1.392(5) . ?
C27 C40 1.395(5) . ?
C26 C21 1.433(5) . ?
C68 C69 1.398(5) . ?
C68 O5 1.316(7) . ?
C28 O3 1.259(6) . ?
C28 C29 1.417(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.429(5) . ?
C22 C23 1.360(5) . ?
C65 H65 0.9500 . ?
C60 C59 1.385(5) . ?
C80 C75 1.404(5) . ?
C80 O6 1.327(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.423(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(5) . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.377(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(5) . ?
C42 C47 1.354(5) . ?
C42 C43 1.523(5) . ?
C3 C5 1.540(5) . ?
C3 C6 1.534(5) . ?
C3 C4 1.527(5) . ?
C18 H18 0.9500 . ?
C9 C10 1.543(5) . ?
C9 C12 1.534(5) . ?
C9 C11 1.523(5) . ?
C47 H47 0.9500 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C69 C02C 1.538(9) . ?
C69 C74 1.400(5) . ?
C69 C70 1.536(11) . ?
C40 C36 1.401(5) . ?
C40 O2 1.242(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C75 C74 1.388(5) . ?
C75 C76 1.537(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(5) . ?
O6 H6 0.8400 . ?
C23 H23 0.9500 . ?
O3 H3 0.8400 . ?
C02C C71 1.537(13) . ?
C02C C72 1.542(13) . ?
C02C C73 1.527(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C74 H74 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.384(5) . ?
C43 C46 1.527(5) . ?
C43 C45 1.535(5) . ?
C43 C44 1.534(5) . ?
C59 H59 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C36 C35 1.367(6) . ?
C36 C37 1.537(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C02R H02D 0.9900 . ?
C02R H02E 0.9900 . ?
C76 C79 1.514(6) . ?
C76 C78 1.538(6) . ?
C76 C77 1.537(6) . ?
C29 C35 1.395(7) . ?
C29 C30 1.544(6) . ?
C35 H35 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C37 C038 1.510(9) . ?
C37 C03F 1.518(8) . ?
C37 C03G 1.621(9) . ?
C37 C38 1.399(12) . ?
C37 C39 1.640(11) . ?
C37 C03H 1.456(10) . ?
O2 H2 0.8400 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O5 H5 0.8400 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C038 H03A 0.9800 . ?
C038 H03B 0.9800 . ?
C038 H03C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C03F H03D 0.9800 . ?
C03F H03E 0.9800 . ?
C03F H03F 0.9800 . ?
C03G H03G 0.9800 . ?
C03G H03H 0.9800 . ?
C03G H03I 0.9800 . ?
C70 C0 1.526(16) . ?
C70 C32 1.531(15) . ?
C70 C03C 1.528(15) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C03C H03M 0.9800 . ?
C03C H03N 0.9800 . ?
C03C H03O 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C03H H03J 0.9800 . ?
C03H H03K 0.9800 . ?
C03H H03L 0.9800 . ?
C30 C33 1.513(8) . ?
C30 C31 1.434(9) . ?
C30 C34 1.650(8) . ?
C30 C7A 1.520(14) . ?
C30 C6A 1.427(14) . ?
C30 C8A 1.733(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 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
F5 Sb1 F3 90.56(11) . . ?
F5 Sb1 F4 88.32(11) . . ?
F5 Sb1 F6 89.93(12) . . ?
F1 Sb1 F5 91.15(11) . . ?
F1 Sb1 F3 90.38(11) . . ?
F1 Sb1 F4 179.36(11) . . ?
F1 Sb1 F6 88.92(12) . . ?
F1 Sb1 F2 91.09(12) . . ?
F3 Sb1 F4 89.97(11) . . ?
F3 Sb1 F6 179.15(12) . . ?
F6 Sb1 F4 90.73(11) . . ?
F2 Sb1 F5 177.63(11) . . ?
F2 Sb1 F3 88.67(12) . . ?
F2 Sb1 F4 89.44(12) . . ?
F2 Sb1 F6 90.87(12) . . ?
F8 Sb2 F9 89.62(10) . . ?
F8 Sb2 F7 89.95(10) . . ?
F8 Sb2 F11 178.66(11) . . ?
F8 Sb2 F10 90.12(11) . . ?
F9 Sb2 F7 88.54(10) . . ?
F11 Sb2 F9 90.09(11) . . ?
F11 Sb2 F7 88.74(11) . . ?
F10 Sb2 F9 90.12(11) . . ?
F10 Sb2 F7 178.67(11) . . ?
F10 Sb2 F11 91.19(12) . . ?
F12 Sb2 F8 90.43(11) . . ?
F12 Sb2 F9 178.95(10) . . ?
F12 Sb2 F7 90.40(10) . . ?
F12 Sb2 F11 89.84(11) . . ?
F12 Sb2 F10 90.93(11) . . ?
N1 Ni1 O1 83.61(11) . . ?
N2 Ni1 O1 170.26(12) . . ?
N2 Ni1 N1 86.87(13) . . ?
N2 Ni1 N4 94.29(13) . . ?
N4 Ni1 O1 95.27(11) . . ?
N4 Ni1 N1 178.41(13) . . ?
N8 Ni04 O4 96.16(11) . . ?
N8 Ni04 N5 179.20(12) . . ?
N5 Ni04 O4 83.08(11) . . ?
N6 Ni04 O4 169.31(12) . . ?
N6 Ni04 N8 94.09(13) . . ?
N6 Ni04 N5 86.68(13) . . ?
C1 O1 Ni1 113.6(2) . . ?
C41 O4 Ni04 113.8(2) . . ?
C66 N8 Ni04 125.5(2) . . ?
C66 N8 C67 116.8(3) . . ?
C67 N8 Ni04 117.6(2) . . ?
C14 N1 Ni1 116.3(2) . . ?
C14 N1 C15 130.0(3) . . ?
C15 N1 Ni1 113.7(2) . . ?
C54 N5 Ni04 116.3(2) . . ?
C54 N5 C55 129.8(3) . . ?
C55 N5 Ni04 113.6(2) . . ?
N7 N6 Ni04 132.1(2) . . ?
N7 N6 C60 114.8(3) . . ?
C60 N6 Ni04 113.1(2) . . ?
N3 N2 Ni1 132.2(2) . . ?
N3 N2 C20 114.8(3) . . ?
C20 N2 Ni1 113.0(2) . . ?
C27 N4 Ni1 118.5(2) . . ?
C26 N4 Ni1 125.3(2) . . ?
C26 N4 C27 116.1(3) . . ?
N6 N7 C61 120.6(3) . . ?
N2 N3 C21 120.2(3) . . ?
C54 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
C48 C53 C54 119.6(3) . . ?
C2 C7 H7 116.6 . . ?
C2 C7 C8 126.8(3) . . ?
C8 C7 H7 116.6 . . ?
N5 C54 C53 130.5(3) . . ?
N5 C54 C41 109.7(3) . . ?
C53 C54 C41 119.9(3) . . ?
C53 C48 C49 123.5(3) . . ?
C53 C48 C47 119.0(3) . . ?
C47 C48 C49 117.5(3) . . ?
O4 C41 C54 116.6(3) . . ?
O4 C41 C42 123.6(3) . . ?
C42 C41 C54 119.8(3) . . ?
N1 C14 C1 109.4(3) . . ?
N1 C14 C13 130.5(3) . . ?
C13 C14 C1 120.1(3) . . ?
C7 C2 C1 114.4(3) . . ?
C7 C2 C3 124.0(3) . . ?
C1 C2 C3 121.6(3) . . ?
N8 C66 C61 121.9(3) . . ?
N8 C66 C65 122.1(3) . . ?
C65 C66 C61 116.0(3) . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.7(3) . . ?
C64 C63 H63 120.6 . . ?
C63 C62 H62 119.3 . . ?
C63 C62 C61 121.4(3) . . ?
C61 C62 H62 119.3 . . ?
O1 C1 C14 117.0(3) . . ?
O1 C1 C2 122.7(3) . . ?
C2 C1 C14 120.3(3) . . ?
C7 C8 C9 117.5(3) . . ?
C13 C8 C7 119.2(3) . . ?
C13 C8 C9 123.2(3) . . ?
C68 C67 N8 120.0(3) . . ?
C68 C67 C80 121.3(3) . . ?
C80 C67 N8 118.6(3) . . ?
C60 C55 N5 111.9(3) . . ?
C56 C55 N5 128.9(3) . . ?
C56 C55 C60 119.3(3) . . ?
C48 C49 C50 110.0(3) . . ?
C48 C49 C52 107.8(3) . . ?
C021 C49 C48 111.7(3) . . ?
C021 C49 C50 108.7(3) . . ?
C021 C49 C52 108.8(3) . . ?
C52 C49 C50 109.8(3) . . ?
N7 C61 C66 125.8(3) . . ?
N7 C61 C62 113.8(3) . . ?
C62 C61 C66 120.4(3) . . ?
C15 C20 N2 114.7(3) . . ?
C19 C20 N2 124.1(3) . . ?
C19 C20 C15 121.2(3) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.4(4) . . ?
C65 C64 H64 119.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(4) . . ?
C20 C15 N1 111.7(3) . . ?
C16 C15 N1 129.6(3) . . ?
C16 C15 C20 118.8(3) . . ?
C28 C27 N4 119.6(3) . . ?
C28 C27 C40 121.5(4) . . ?
C40 C27 N4 118.8(3) . . ?
N4 C26 C25 122.0(3) . . ?
N4 C26 C21 121.6(3) . . ?
C25 C26 C21 116.4(3) . . ?
C67 C68 C69 120.4(3) . . ?
O5 C68 C67 119.3(4) . . ?
O5 C68 C69 120.2(4) . . ?
C27 C28 C29 118.6(4) . . ?
O3 C28 C27 123.5(4) . . ?
O3 C28 C29 117.9(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(4) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 C66 122.0(3) . . ?
C64 C65 H65 119.0 . . ?
C55 C60 N6 114.4(3) . . ?
C59 C60 N6 124.6(3) . . ?
C59 C60 C55 121.0(3) . . ?
C67 C80 C75 119.8(3) . . ?
O6 C80 C67 121.6(3) . . ?
O6 C80 C75 118.6(4) . . ?
C25 C24 H24 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C14 C13 H13 120.4 . . ?
C8 C13 C14 119.2(3) . . ?
C8 C13 H13 120.4 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(4) . . ?
C18 C17 H17 119.3 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C41 C42 C43 121.0(3) . . ?
C47 C42 C41 115.0(3) . . ?
C47 C42 C43 123.9(3) . . ?
C2 C3 C5 111.0(3) . . ?
C2 C3 C6 110.9(3) . . ?
C6 C3 C5 107.1(3) . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 C5 108.6(3) . . ?
C4 C3 C6 110.6(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C8 C9 C10 109.2(3) . . ?
C8 C9 C12 107.0(3) . . ?
C12 C9 C10 110.6(3) . . ?
C11 C9 C8 113.0(3) . . ?
C11 C9 C10 107.6(3) . . ?
C11 C9 C12 109.4(3) . . ?
C48 C47 H47 116.8 . . ?
C42 C47 C48 126.4(3) . . ?
C42 C47 H47 116.8 . . ?
C49 C021 H02A 109.5 . . ?
C49 C021 H02B 109.5 . . ?
C49 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
N3 C21 C26 126.2(3) . . ?
N3 C21 C22 113.7(3) . . ?
C22 C21 C26 120.1(3) . . ?
C68 C69 C02C 121.2(6) . . ?
C68 C69 C74 117.0(3) . . ?
C68 C69 C70 123.5(7) . . ?
C74 C69 C02C 121.5(6) . . ?
C74 C69 C70 119.4(7) . . ?
C27 C40 C36 120.3(4) . . ?
O2 C40 C27 119.6(4) . . ?
O2 C40 C36 120.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C80 C75 C76 120.8(3) . . ?
C74 C75 C80 117.4(3) . . ?
C74 C75 C76 121.8(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.6(3) . . ?
C58 C57 H57 119.2 . . ?
C80 O6 H6 109.5 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C28 O3 H3 109.5 . . ?
C69 C02C C72 113.5(8) . . ?
C71 C02C C69 110.5(8) . . ?
C71 C02C C72 107.1(8) . . ?
C73 C02C C69 110.3(7) . . ?
C73 C02C C71 107.8(9) . . ?
C73 C02C C72 107.4(8) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C69 C74 H74 117.9 . . ?
C75 C74 C69 124.1(3) . . ?
C75 C74 H74 117.9 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C42 C43 C46 110.6(3) . . ?
C42 C43 C45 109.1(3) . . ?
C42 C43 C44 110.7(3) . . ?
C46 C43 C45 109.8(3) . . ?
C46 C43 C44 108.0(3) . . ?
C44 C43 C45 108.6(3) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 C60 118.8(3) . . ?
C58 C59 H59 120.6 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C40 C36 C37 121.1(4) . . ?
C35 C36 C40 117.2(4) . . ?
C35 C36 C37 121.7(4) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl05 C02R H02D 109.3 . . ?
Cl05 C02R H02E 109.3 . . ?
Cl06 C02R Cl05 111.7(2) . . ?
Cl06 C02R H02D 109.3 . . ?
Cl06 C02R H02E 109.3 . . ?
H02D C02R H02E 107.9 . . ?
C75 C76 C78 109.1(3) . . ?
C79 C76 C75 111.9(3) . . ?
C79 C76 C78 109.2(4) . . ?
C79 C76 C77 108.5(4) . . ?
C77 C76 C75 111.6(4) . . ?
C77 C76 C78 106.2(4) . . ?
C28 C29 C30 119.4(5) . . ?
C35 C29 C28 117.6(4) . . ?
C35 C29 C30 122.9(4) . . ?
C36 C35 C29 124.7(4) . . ?
C36 C35 H35 117.7 . . ?
C29 C35 H35 117.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C36 C37 C03G 112.9(4) . . ?
C36 C37 C39 100.5(6) . . ?
C038 C37 C36 113.0(5) . . ?
C038 C37 C03F 109.8(6) . . ?
C038 C37 C03G 101.6(6) . . ?
C03F C37 C36 114.8(5) . . ?
C03F C37 C03G 103.6(6) . . ?
C38 C37 C36 110.4(6) . . ?
C38 C37 C39 107.2(7) . . ?
C38 C37 C03H 129.0(10) . . ?
C03H C37 C36 102.5(6) . . ?
C03H C37 C39 103.7(8) . . ?
C40 O2 H2 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C68 O5 H5 109.5 . . ?
C02C C71 H71A 109.5 . . ?
C02C C71 H71B 109.5 . . ?
C02C C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C37 C038 H03A 109.5 . . ?
C37 C038 H03B 109.5 . . ?
C37 C038 H03C 109.5 . . ?
H03A C038 H03B 109.5 . . ?
H03A C038 H03C 109.5 . . ?
H03B C038 H03C 109.5 . . ?
C02C C72 H72A 109.5 . . ?
C02C C72 H72B 109.5 . . ?
C02C C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C02C C73 H73A 109.5 . . ?
C02C C73 H73B 109.5 . . ?
C02C C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C37 C03F H03D 109.5 . . ?
C37 C03F H03E 109.5 . . ?
C37 C03F H03F 109.5 . . ?
H03D C03F H03E 109.5 . . ?
H03D C03F H03F 109.5 . . ?
H03E C03F H03F 109.5 . . ?
C37 C03G H03G 109.5 . . ?
C37 C03G H03H 109.5 . . ?
C37 C03G H03I 109.5 . . ?
H03G C03G H03H 109.5 . . ?
H03G C03G H03I 109.5 . . ?
H03H C03G H03I 109.5 . . ?
C0 C70 C69 111.7(10) . . ?
C0 C70 C32 110.2(11) . . ?
C0 C70 C03C 108.3(11) . . ?
C32 C70 C69 105.5(9) . . ?
C03C C70 C69 111.4(10) . . ?
C03C C70 C32 109.7(11) . . ?
C70 C0 H0A 109.5 . . ?
C70 C0 H0B 109.5 . . ?
C70 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C70 C32 H32A 109.5 . . ?
C70 C32 H32B 109.5 . . ?
C70 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C70 C03C H03M 109.5 . . ?
C70 C03C H03N 109.5 . . ?
C70 C03C H03O 109.5 . . ?
H03M C03C H03N 109.5 . . ?
H03M C03C H03O 109.5 . . ?
H03N C03C H03O 109.5 . . ?
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 . . ?
C37 C03H H03J 109.5 . . ?
C37 C03H H03K 109.5 . . ?
C37 C03H H03L 109.5 . . ?
H03J C03H H03K 109.5 . . ?
H03J C03H H03L 109.5 . . ?
H03K C03H H03L 109.5 . . ?
C29 C30 C34 107.2(5) . . ?
C29 C30 C8A 107.9(10) . . ?
C33 C30 C29 108.5(4) . . ?
C33 C30 C34 104.3(5) . . ?
C31 C30 C29 112.5(5) . . ?
C31 C30 C33 116.5(7) . . ?
C31 C30 C34 107.2(5) . . ?
C7A C30 C29 116.2(10) . . ?
C7A C30 C8A 82.0(13) . . ?
C6A C30 C29 118.5(10) . . ?
C6A C30 C7A 124.9(14) . . ?
C6A C30 C8A 87.9(13) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C7A H7AA 109.5 . . ?
C30 C7A H7AB 109.5 . . ?
C30 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C30 C6A H6AA 109.5 . . ?
C30 C6A H6AB 109.5 . . ?
C30 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C30 C8A H8AA 109.5 . . ?
C30 C8A H8AB 109.5 . . ?
C30 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 O1 C1 C14 -2.2(4) . . . . ?
Ni1 O1 C1 C2 178.5(3) . . . . ?
Ni1 N1 C14 C1 0.4(4) . . . . ?
Ni1 N1 C14 C13 -179.4(3) . . . . ?
Ni1 N1 C15 C20 2.5(4) . . . . ?
Ni1 N1 C15 C16 -178.0(3) . . . . ?
Ni1 N2 N3 C21 1.3(5) . . . . ?
Ni1 N2 C20 C15 0.4(4) . . . . ?
Ni1 N2 C20 C19 -179.7(3) . . . . ?
Ni1 N4 C27 C28 94.3(3) . . . . ?
Ni1 N4 C27 C40 -89.3(3) . . . . ?
Ni1 N4 C26 C25 -175.8(3) . . . . ?
Ni1 N4 C26 C21 4.9(5) . . . . ?
Ni04 O4 C41 C54 6.4(4) . . . . ?
Ni04 O4 C41 C42 -173.8(3) . . . . ?
Ni04 N8 C66 C61 -2.3(5) . . . . ?
Ni04 N8 C66 C65 178.7(3) . . . . ?
Ni04 N8 C67 C68 85.6(4) . . . . ?
Ni04 N8 C67 C80 -96.5(3) . . . . ?
Ni04 N5 C54 C53 174.9(3) . . . . ?
Ni04 N5 C54 C41 -4.4(4) . . . . ?
Ni04 N5 C55 C60 -6.0(4) . . . . ?
Ni04 N5 C55 C56 172.6(3) . . . . ?
Ni04 N6 N7 C61 -1.6(5) . . . . ?
Ni04 N6 C60 C55 -2.0(4) . . . . ?
Ni04 N6 C60 C59 178.4(3) . . . . ?
O1 Ni1 N1 C14 -1.3(2) . . . . ?
O1 Ni1 N1 C15 -179.8(2) . . . . ?
O1 Ni1 N4 C27 -3.2(3) . . . . ?
O1 Ni1 N4 C26 173.6(3) . . . . ?
O4 Ni04 N8 C66 -175.5(3) . . . . ?
O4 Ni04 N8 C67 0.8(3) . . . . ?
O4 Ni04 N5 C54 6.3(2) . . . . ?
O4 Ni04 N5 C55 -179.0(2) . . . . ?
O4 Ni04 N6 N7 164.0(5) . . . . ?
O4 Ni04 N6 C60 -17.8(8) . . . . ?
O4 C41 C42 C47 -175.3(3) . . . . ?
O4 C41 C42 C43 5.8(5) . . . . ?
N8 Ni04 O4 C41 173.3(2) . . . . ?
N8 Ni04 N6 N7 0.4(3) . . . . ?
N8 Ni04 N6 C60 178.6(2) . . . . ?
N8 C66 C61 N7 0.9(5) . . . . ?
N8 C66 C61 C62 -179.2(3) . . . . ?
N8 C66 C65 C64 -179.5(3) . . . . ?
N8 C67 C68 C69 178.2(3) . . . . ?
N8 C67 C68 O5 0.4(6) . . . . ?
N8 C67 C80 C75 -176.6(3) . . . . ?
N8 C67 C80 O6 0.4(5) . . . . ?
N1 Ni1 O1 C1 1.9(2) . . . . ?
N1 Ni1 N2 N3 -179.6(3) . . . . ?
N1 Ni1 N2 C20 0.8(2) . . . . ?
N1 C14 C1 O1 1.2(4) . . . . ?
N1 C14 C1 C2 -179.5(3) . . . . ?
N1 C14 C13 C8 -178.4(3) . . . . ?
N5 Ni04 O4 C41 -6.9(2) . . . . ?
N5 Ni04 N6 N7 -179.4(3) . . . . ?
N5 Ni04 N6 C60 -1.1(2) . . . . ?
N5 C54 C41 O4 -1.5(4) . . . . ?
N5 C54 C41 C42 178.7(3) . . . . ?
N5 C55 C60 N6 5.2(4) . . . . ?
N5 C55 C60 C59 -175.2(3) . . . . ?
N5 C55 C56 C57 176.5(3) . . . . ?
N6 Ni04 O4 C41 9.8(7) . . . . ?
N6 Ni04 N8 C66 1.5(3) . . . . ?
N6 Ni04 N8 C67 177.8(2) . . . . ?
N6 Ni04 N5 C54 -170.7(3) . . . . ?
N6 Ni04 N5 C55 4.1(2) . . . . ?
N6 N7 C61 C66 1.0(5) . . . . ?
N6 N7 C61 C62 -178.9(3) . . . . ?
N6 C60 C59 C58 176.8(3) . . . . ?
N2 Ni1 N1 C14 176.6(3) . . . . ?
N2 Ni1 N1 C15 -1.9(2) . . . . ?
N2 Ni1 N4 C27 178.7(3) . . . . ?
N2 Ni1 N4 C26 -4.5(3) . . . . ?
N2 N3 C21 C26 -2.1(5) . . . . ?
N2 N3 C21 C22 177.9(3) . . . . ?
N2 C20 C15 N1 -1.9(4) . . . . ?
N2 C20 C15 C16 178.6(3) . . . . ?
N2 C20 C19 C18 -179.0(3) . . . . ?
N4 Ni1 O1 C1 -179.2(2) . . . . ?
N4 Ni1 N2 N3 1.5(3) . . . . ?
N4 Ni1 N2 C20 -178.1(2) . . . . ?
N4 C27 C28 O3 -7.9(6) . . . . ?
N4 C27 C28 C29 173.4(3) . . . . ?
N4 C27 C40 C36 -175.1(3) . . . . ?
N4 C27 C40 O2 5.8(6) . . . . ?
N4 C26 C21 N3 -1.1(6) . . . . ?
N4 C26 C21 C22 178.9(3) . . . . ?
N7 N6 C60 C55 176.5(3) . . . . ?
N7 N6 C60 C59 -3.1(5) . . . . ?
N3 N2 C20 C15 -179.3(3) . . . . ?
N3 N2 C20 C19 0.6(5) . . . . ?
C53 C54 C41 O4 179.1(3) . . . . ?
C53 C54 C41 C42 -0.6(5) . . . . ?
C53 C48 C49 C021 -8.5(5) . . . . ?
C53 C48 C49 C50 -129.3(4) . . . . ?
C53 C48 C49 C52 111.0(4) . . . . ?
C53 C48 C47 C42 0.4(6) . . . . ?
C7 C2 C1 O1 176.8(3) . . . . ?
C7 C2 C1 C14 -2.3(5) . . . . ?
C7 C2 C3 C5 -5.9(5) . . . . ?
C7 C2 C3 C6 -124.8(4) . . . . ?
C7 C2 C3 C4 113.4(4) . . . . ?
C7 C8 C13 C14 -1.7(5) . . . . ?
C7 C8 C9 C10 -52.6(4) . . . . ?
C7 C8 C9 C12 67.2(4) . . . . ?
C7 C8 C9 C11 -172.3(3) . . . . ?
C54 N5 C55 C60 167.9(3) . . . . ?
C54 N5 C55 C56 -13.5(6) . . . . ?
C54 C53 C48 C49 -176.5(3) . . . . ?
C54 C53 C48 C47 3.9(5) . . . . ?
C54 C41 C42 C47 4.5(5) . . . . ?
C54 C41 C42 C43 -174.5(3) . . . . ?
C48 C53 C54 N5 177.1(3) . . . . ?
C48 C53 C54 C41 -3.7(5) . . . . ?
C41 C42 C47 C48 -4.6(5) . . . . ?
C41 C42 C43 C46 -62.0(4) . . . . ?
C41 C42 C43 C45 58.8(4) . . . . ?
C41 C42 C43 C44 178.3(4) . . . . ?
C14 N1 C15 C20 -175.8(3) . . . . ?
C14 N1 C15 C16 3.7(6) . . . . ?
C2 C7 C8 C13 -0.6(6) . . . . ?
C2 C7 C8 C9 -179.9(4) . . . . ?
C66 N8 C67 C68 -97.8(4) . . . . ?
C66 N8 C67 C80 80.1(4) . . . . ?
C63 C62 C61 N7 179.1(3) . . . . ?
C63 C62 C61 C66 -0.8(5) . . . . ?
C63 C64 C65 C66 -1.9(6) . . . . ?
C62 C63 C64 C65 1.0(6) . . . . ?
C1 C14 C13 C8 1.8(5) . . . . ?
C1 C2 C3 C5 177.0(3) . . . . ?
C1 C2 C3 C6 58.1(4) . . . . ?
C1 C2 C3 C4 -63.6(4) . . . . ?
C8 C7 C2 C1 2.6(6) . . . . ?
C8 C7 C2 C3 -174.7(3) . . . . ?
C67 N8 C66 C61 -178.5(3) . . . . ?
C67 N8 C66 C65 2.4(5) . . . . ?
C67 C68 C69 C02C -176.1(6) . . . . ?
C67 C68 C69 C74 -1.3(5) . . . . ?
C67 C68 C69 C70 -179.0(8) . . . . ?
C67 C80 C75 C74 -1.9(5) . . . . ?
C67 C80 C75 C76 175.1(3) . . . . ?
C55 N5 C54 C53 1.2(6) . . . . ?
C55 N5 C54 C41 -178.1(3) . . . . ?
C55 C60 C59 C58 -2.8(5) . . . . ?
C55 C56 C57 C58 0.7(6) . . . . ?
C49 C48 C47 C42 -179.3(3) . . . . ?
C61 C66 C65 C64 1.3(5) . . . . ?
C20 N2 N3 C21 -179.0(3) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C64 C63 C62 C61 0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C25 C26 C21 N3 179.6(3) . . . . ?
C25 C26 C21 C22 -0.4(5) . . . . ?
C25 C24 C23 C22 -1.3(6) . . . . ?
C15 N1 C14 C1 178.7(3) . . . . ?
C15 N1 C14 C13 -1.2(6) . . . . ?
C15 C20 C19 C18 0.9(5) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C27 N4 C26 C25 1.0(5) . . . . ?
C27 N4 C26 C21 -178.3(3) . . . . ?
C27 C28 C29 C35 2.3(5) . . . . ?
C27 C28 C29 C30 -173.6(3) . . . . ?
C27 C40 C36 C35 1.1(5) . . . . ?
C27 C40 C36 C37 -179.8(4) . . . . ?
C26 N4 C27 C28 -82.7(4) . . . . ?
C26 N4 C27 C40 93.7(4) . . . . ?
C26 C25 C24 C23 0.7(6) . . . . ?
C68 C67 C80 C75 1.3(5) . . . . ?
C68 C67 C80 O6 178.3(4) . . . . ?
C68 C69 C02C C71 -125.3(8) . . . . ?
C68 C69 C02C C72 -5.0(10) . . . . ?
C68 C69 C02C C73 115.5(8) . . . . ?
C68 C69 C74 C75 0.6(6) . . . . ?
C68 C69 C70 C0 -49.5(13) . . . . ?
C68 C69 C70 C32 70.2(12) . . . . ?
C68 C69 C70 C03C -170.8(8) . . . . ?
C28 C27 C40 C36 1.2(5) . . . . ?
C28 C27 C40 O2 -177.9(4) . . . . ?
C28 C29 C35 C36 0.0(6) . . . . ?
C28 C29 C30 C33 59.6(7) . . . . ?
C28 C29 C30 C31 -70.7(6) . . . . ?
C28 C29 C30 C34 171.8(4) . . . . ?
C28 C29 C30 C7A -103.6(12) . . . . ?
C28 C29 C30 C6A 83.7(11) . . . . ?
C28 C29 C30 C8A -13.8(11) . . . . ?
C65 C66 C61 N7 -179.9(3) . . . . ?
C65 C66 C61 C62 0.0(5) . . . . ?
C60 N6 N7 C61 -179.8(3) . . . . ?
C60 C55 C56 C57 -4.9(5) . . . . ?
C80 C67 C68 C69 0.4(5) . . . . ?
C80 C67 C68 O5 -177.4(4) . . . . ?
C80 C75 C74 C69 1.0(6) . . . . ?
C80 C75 C76 C79 56.2(5) . . . . ?
C80 C75 C76 C78 -64.8(5) . . . . ?
C80 C75 C76 C77 178.0(4) . . . . ?
C24 C25 C26 N4 -179.2(3) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C19 C20 C15 N1 178.2(3) . . . . ?
C19 C20 C15 C16 -1.4(5) . . . . ?
C13 C14 C1 O1 -178.9(3) . . . . ?
C13 C14 C1 C2 0.3(5) . . . . ?
C13 C8 C9 C10 128.1(4) . . . . ?
C13 C8 C9 C12 -112.2(4) . . . . ?
C13 C8 C9 C11 8.3(5) . . . . ?
C17 C16 C15 N1 -178.7(3) . . . . ?
C17 C16 C15 C20 0.8(5) . . . . ?
C56 C55 C60 N6 -173.6(3) . . . . ?
C56 C55 C60 C59 6.0(5) . . . . ?
C56 C57 C58 C59 2.5(6) . . . . ?
C3 C2 C1 O1 -5.8(5) . . . . ?
C3 C2 C1 C14 175.0(3) . . . . ?
C9 C8 C13 C14 177.6(3) . . . . ?
C47 C48 C49 C021 171.1(3) . . . . ?
C47 C48 C49 C50 50.4(4) . . . . ?
C47 C48 C49 C52 -69.4(4) . . . . ?
C47 C42 C43 C46 119.1(4) . . . . ?
C47 C42 C43 C45 -120.0(4) . . . . ?
C47 C42 C43 C44 -0.5(5) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C40 C27 C28 O3 175.9(4) . . . . ?
C40 C27 C28 C29 -2.9(5) . . . . ?
C40 C36 C35 C29 -1.7(6) . . . . ?
C40 C36 C37 C038 103.2(6) . . . . ?
C40 C36 C37 C03F -129.8(5) . . . . ?
C40 C36 C37 C03G -11.4(7) . . . . ?
C40 C36 C37 C38 66.8(8) . . . . ?
C40 C36 C37 C39 179.7(5) . . . . ?
C40 C36 C37 C03H -73.6(8) . . . . ?
C57 C58 C59 C60 -1.4(6) . . . . ?
O6 C80 C75 C74 -179.0(4) . . . . ?
O6 C80 C75 C76 -2.0(6) . . . . ?
C23 C22 C21 N3 179.9(3) . . . . ?
C23 C22 C21 C26 -0.2(5) . . . . ?
O3 C28 C29 C35 -176.6(4) . . . . ?
O3 C28 C29 C30 7.6(6) . . . . ?
C02C C69 C74 C75 175.4(6) . . . . ?
C74 C69 C02C C71 60.1(9) . . . . ?
C74 C69 C02C C72 -179.6(6) . . . . ?
C74 C69 C02C C73 -59.1(11) . . . . ?
C74 C69 C70 C0 132.8(9) . . . . ?
C74 C69 C70 C32 -107.4(9) . . . . ?
C74 C69 C70 C03C 11.6(14) . . . . ?
C74 C75 C76 C79 -126.9(4) . . . . ?
C74 C75 C76 C78 112.0(4) . . . . ?
C74 C75 C76 C77 -5.1(6) . . . . ?
C43 C42 C47 C48 174.4(3) . . . . ?
C76 C75 C74 C69 -176.0(4) . . . . ?
C35 C36 C37 C038 -77.7(7) . . . . ?
C35 C36 C37 C03F 49.3(7) . . . . ?
C35 C36 C37 C03G 167.7(5) . . . . ?
C35 C36 C37 C38 -114.1(8) . . . . ?
C35 C36 C37 C39 -1.3(6) . . . . ?
C35 C36 C37 C03H 105.5(8) . . . . ?
C35 C29 C30 C33 -116.0(6) . . . . ?
C35 C29 C30 C31 113.7(6) . . . . ?
C35 C29 C30 C34 -3.9(6) . . . . ?
C35 C29 C30 C7A 80.8(12) . . . . ?
C35 C29 C30 C6A -91.9(11) . . . . ?
C35 C29 C30 C8A 170.5(11) . . . . ?
C37 C36 C35 C29 179.2(4) . . . . ?
O2 C40 C36 C35 -179.8(4) . . . . ?
O2 C40 C36 C37 -0.7(6) . . . . ?
O5 C68 C69 C02C 1.7(8) . . . . ?
O5 C68 C69 C74 176.5(5) . . . . ?
O5 C68 C69 C70 -1.2(10) . . . . ?
C70 C69 C74 C75 178.4(8) . . . . ?
C30 C29 C35 C36 175.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 228 electrons were 
found in a volume of 760Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CH2Cl2] per formula unit 
which account for 252 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.508 0.052 0.197 380.0 113.6 '3 CH2Cl2'
2 0.492 0.948 0.803 380.0 113.6 '3 CH2Cl2'

_olex2_submission_special_instructions 'No special instructions were received'
