# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_vbchem059_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1534369'
loop_
_audit_author_name
_audit_author_address
'Swapan Chandra'
;Visva Bharati University
India
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H60 Cl3 Fe N4 Ni2 O14'
_chemical_formula_weight         1184.61

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'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0944(6)
_cell_length_b                   14.8241(9)
_cell_length_c                   17.3052(10)
_cell_angle_alpha                92.024(3)
_cell_angle_beta                 94.785(3)
_cell_angle_gamma                110.732(3)
_cell_volume                     2646.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    78377
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.5

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78377
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.184
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13114
_reflns_number_gt                8136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.7346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13114
_refine_ls_number_parameters     659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.829
_refine_ls_restrained_S_all      1.829
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.73465(6) 0.84372(4) -0.01319(4) 0.03378(18) Uani 1 1 d . . . . .
Ni2 Ni 0.13659(6) 0.45194(5) 0.37166(4) 0.03525(19) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 1.0000 0.0000 0.0277(2) Uani 1 2 d S . P . .
Fe2 Fe 0.0000 0.5000 0.5000 0.0312(2) Uani 1 2 d S . P . .
Cl1 Cl 0.42944(16) 0.64299(12) 0.17374(11) 0.0648(5) Uani 1 1 d . . . . .
O1 O 0.9217(3) 0.8541(2) -0.01314(19) 0.0322(7) Uani 1 1 d . . . . .
O2 O 0.8224(3) 0.9827(2) 0.03221(19) 0.0325(8) Uani 1 1 d . . . . .
O5 O -0.0371(3) 0.4649(2) 0.38474(18) 0.0352(8) Uani 1 1 d . . . . .
O3 O 1.0702(3) 0.9957(2) 0.11014(19) 0.0354(8) Uani 1 1 d . . . . .
O4 O 0.1843(3) 0.5259(2) 0.47753(18) 0.0353(8) Uani 1 1 d . . . . .
O7 O -0.0193(3) 0.3624(3) 0.5160(2) 0.0415(9) Uani 1 1 d . . . . .
O6 O 0.0798(4) 0.3234(3) 0.4216(2) 0.0483(10) Uani 1 1 d . . . . .
O14 O 0.7299(5) 0.7946(4) 0.1013(3) 0.0542(12) Uani 1 1 d . . . . .
O15 O 0.1992(6) 0.5841(4) 0.3159(4) 0.0588(14) Uani 1 1 d . . . . .
N1 N 0.6712(4) 0.7046(3) -0.0521(3) 0.0428(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4972(4) 0.9422(4) 0.3958(3) 0.1970(17) Uani 1 1 d . . . . .
N3 N 0.0686(5) 0.3849(3) 0.2666(3) 0.0451(11) Uani 1 1 d . . . . .
N4 N 0.3164(4) 0.4523(3) 0.3711(3) 0.0419(11) Uani 1 1 d . . . . .
N2 N 0.5586(4) 0.8520(3) -0.0047(3) 0.0444(11) Uani 1 1 d . . . . .
C1 C 0.9609(5) 0.7809(3) 0.0043(3) 0.0351(11) Uani 1 1 d . . . . .
C2 C 1.0882(5) 0.7987(4) 0.0350(3) 0.0432(13) Uani 1 1 d . . . . .
H2 H 1.1467 0.8620 0.0420 0.052 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7127(4) 0.9024(4) 0.3578(3) 0.225(2) Uani 1 1 d . . . . .
C17 C 0.7737(5) 1.0188(4) 0.0899(3) 0.0347(11) Uani 1 1 d . . . . .
C16 C 0.8541(5) 1.0904(4) 0.1420(3) 0.0398(12) Uani 1 1 d . . . . .
H16 H 0.9426 1.1142 0.1374 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2998(5) 0.5960(4) 0.4958(3) 0.0396(12) Uani 1 1 d . . . . .
C18 C 1.1780(5) 1.0451(4) 0.1491(3) 0.0351(11) Uani 1 1 d . . . . .
C34 C -0.1075(5) 0.4836(4) 0.3248(3) 0.0411(12) Uani 1 1 d . . . . .
C6 C 0.8736(6) 0.6843(4) -0.0093(3) 0.0439(13) Uani 1 1 d . . . . .
C22 C 1.1981(5) 1.0195(4) 0.2333(3) 0.0429(13) Uani 1 1 d . . . . .
C29 C 0.0182(5) 0.3030(4) 0.4788(3) 0.0417(13) Uani 1 1 d . . . . .
C15 C 0.8063(6) 1.1286(4) 0.2019(4) 0.0543(15) Uani 1 1 d . . . . .
H15 H 0.8628 1.1775 0.2366 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4098(5) 0.5940(4) 0.4629(3) 0.0457(14) Uani 1 1 d . . . . .
C27 C 0.3132(5) 0.6721(4) 0.5486(3) 0.0504(14) Uani 1 1 d . . . . .
H27 H 0.2412 0.6732 0.5720 0.060 Uiso 1 1 calc R U . . .
C35 C -0.1923(5) 0.5310(5) 0.3383(4) 0.0550(16) Uani 1 1 d . . . . .
H35 H -0.2012 0.5485 0.3891 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6394(5) 0.9843(4) 0.0956(3) 0.0447(13) Uani 1 1 d . . . . .
C3 C 1.1287(6) 0.7249(5) 0.0549(4) 0.0579(17) Uani 1 1 d . . . . .
H3 H 1.2130 0.7382 0.0771 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7412(6) 0.6545(4) -0.0416(3) 0.0503(15) Uani 1 1 d . . . . .
H7 H 0.7014 0.5890 -0.0568 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4293(6) 0.7457(5) 0.5671(4) 0.0653(18) Uani 1 1 d . . . . .
H26 H 0.4352 0.7963 0.6023 0.078 Uiso 1 1 calc R U . . .
C39 C -0.1001(6) 0.4539(4) 0.2474(3) 0.0503(14) Uani 1 1 d . . . . .
O8 O 0.4509(6) 0.7402(4) 0.1594(3) 0.107(2) Uani 1 1 d . . . . .
C46 C 0.4128(6) 0.5162(5) 0.4094(4) 0.0512(15) Uani 1 1 d . . . . .
H46 H 0.4938 0.5136 0.4029 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0157(7) 0.2023(4) 0.5071(4) 0.0638(19) Uani 1 1 d . . . . .
C11 C 0.5428(5) 0.9111(5) 0.0439(4) 0.0514(15) Uani 1 1 d . . . . .
H11 H 0.4577 0.9070 0.0467 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0212(6) 0.3989(4) 0.2259(3) 0.0537(15) Uani 1 1 d . . . . .
H40 H -0.0396 0.3703 0.1755 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9204(7) 0.6118(4) 0.0103(4) 0.0650(18) Uani 1 1 d . . . . .
H5 H 0.8647 0.5478 0.0013 0.078 Uiso 1 1 calc R U . . .
O11 O 0.4541(6) 0.6336(5) 0.2547(4) 0.118(2) Uani 1 1 d . . . . .
C38 C -0.1702(7) 0.4767(6) 0.1885(4) 0.0702(19) Uani 1 1 d . . . . .
H38 H -0.1654 0.4568 0.1376 0.084 Uiso 1 1 calc R U . . .
C36 C -0.2634(6) 0.5523(5) 0.2772(5) 0.070(2) Uani 1 1 d . . . . .
H36 H -0.3215 0.5828 0.2869 0.084 Uiso 1 1 calc R U . . .
C21 C 1.3269(7) 1.0892(5) 0.2738(4) 0.0676(19) Uani 1 1 d . . . . .
H21A H 1.3402 1.0699 0.3253 0.101 Uiso 1 1 calc R U . . .
H21B H 1.3252 1.1535 0.2770 0.101 Uiso 1 1 calc R U . . .
H21C H 1.3963 1.0879 0.2447 0.101 Uiso 1 1 calc R U . . .
C24 C 0.5274(6) 0.6689(6) 0.4847(4) 0.0657(19) Uani 1 1 d . . . . .
H24 H 0.6017 0.6665 0.4648 0.079 Uiso 1 1 calc R U . . .
O10 O 0.3002(5) 0.5863(5) 0.1477(4) 0.116(2) Uani 1 1 d . . . . .
C19 C 1.1973(7) 0.9179(5) 0.2310(4) 0.0616(17) Uani 1 1 d . . . . .
H19A H 1.1180 0.8752 0.2030 0.092 Uiso 1 1 calc R U . . .
H19B H 1.2039 0.8986 0.2831 0.092 Uiso 1 1 calc R U . . .
H19C H 1.2694 0.9150 0.2053 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6766(6) 1.0943(5) 0.2096(4) 0.0671(19) Uani 1 1 d . . . . .
H14 H 0.6443 1.1180 0.2504 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5949(6) 1.0243(5) 0.1562(4) 0.0673(19) Uani 1 1 d . . . . .
H13 H 0.5063 1.0026 0.1605 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4461(6) 0.7851(5) -0.0523(4) 0.0684(19) Uani 1 1 d . . . . .
H10A H 0.4488 0.8031 -0.1057 0.082 Uiso 1 1 calc R U . . .
H10B H 0.3678 0.7892 -0.0339 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3401(7) 0.3770(5) 0.3249(4) 0.0655(19) Uani 1 1 d . . . . .
H42A H 0.3088 0.3165 0.3497 0.079 Uiso 1 1 calc R U . . .
H42B H 0.4325 0.3944 0.3224 0.079 Uiso 1 1 calc R U . . .
C01M C 0.1308(7) 0.3194(5) 0.2355(4) 0.069(2) Uani 1 1 d . . . . .
H01A H 0.1044 0.2603 0.2624 0.083 Uiso 1 1 calc R U . . .
H01B H 0.1009 0.3026 0.1808 0.083 Uiso 1 1 calc R U . . .
C4 C 1.0436(8) 0.6300(5) 0.0419(4) 0.072(2) Uani 1 1 d . . . . .
H4 H 1.0706 0.5793 0.0548 0.087 Uiso 1 1 calc R U . . .
C37 C -0.2485(8) 0.5287(6) 0.2020(5) 0.087(3) Uani 1 1 d . . . . .
H37 H -0.2909 0.5477 0.1605 0.105 Uiso 1 1 calc R U . . .
C20 C 1.0855(7) 1.0256(6) 0.2762(4) 0.070(2) Uani 1 1 d . . . . .
H20A H 1.0050 0.9827 0.2497 0.105 Uiso 1 1 calc R U . . .
H20B H 1.0866 1.0906 0.2774 0.105 Uiso 1 1 calc R U . . .
H20C H 1.0945 1.0072 0.3284 0.105 Uiso 1 1 calc R U . . .
O9 O 0.5178(6) 0.6159(5) 0.1345(4) 0.127(2) Uani 1 1 d . . . . .
C8 C 0.5367(6) 0.6572(5) -0.0886(4) 0.0690(19) Uani 1 1 d . . . . .
H8A H 0.5327 0.6729 -0.1425 0.083 Uiso 1 1 calc R U . . .
H8B H 0.5129 0.5876 -0.0880 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5376(6) 0.7453(6) 0.5339(5) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.6163 0.7963 0.5450 0.092 Uiso 1 1 calc R U . . .
C43 C 0.8141(7) 0.8065(6) 0.1665(4) 0.085(2) Uani 1 1 d . . . . .
H43A H 0.8552 0.7595 0.1636 0.127 Uiso 1 1 calc R U . . .
H43B H 0.7675 0.7980 0.2116 0.127 Uiso 1 1 calc R U . . .
H43C H 0.8788 0.8703 0.1700 0.127 Uiso 1 1 calc R U . . .
C41 C 0.2738(7) 0.3640(6) 0.2447(4) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.2979 0.4269 0.2235 0.087 Uiso 1 1 calc R U . . .
H41B H 0.3074 0.3246 0.2133 0.087 Uiso 1 1 calc R U . . .
C32 C -0.1552(9) 0.1583(6) 0.5142(7) 0.132(4) Uani 1 1 d . . . . .
H32A H -0.2025 0.1500 0.4638 0.198 Uiso 1 1 calc R U . . .
H32B H -0.1807 0.1996 0.5480 0.198 Uiso 1 1 calc R U . . .
H32C H -0.1734 0.0965 0.5355 0.198 Uiso 1 1 calc R U . . .
C44 C 0.1737(8) 0.6662(6) 0.3138(6) 0.101(3) Uani 1 1 d . . . . .
H44A H 0.1141 0.6660 0.3509 0.151 Uiso 1 1 calc R U . . .
H44B H 0.1362 0.6705 0.2626 0.151 Uiso 1 1 calc R U . . .
H44C H 0.2527 0.7207 0.3262 0.151 Uiso 1 1 calc R U . . .
C33 C 0.0580(11) 0.2156(7) 0.5901(6) 0.118(3) Uani 1 1 d . . . . .
H33A H 0.0153 0.2413 0.6263 0.177 Uiso 1 1 calc R U . . .
H33B H 0.1456 0.2594 0.5894 0.177 Uiso 1 1 calc R U . . .
H33C H 0.0584 0.1541 0.6057 0.177 Uiso 1 1 calc R U . . .
C31 C 0.0385(11) 0.1439(6) 0.4609(7) 0.145(5) Uani 1 1 d . . . . .
H31A H 0.0306 0.0855 0.4859 0.217 Uiso 1 1 calc R U . . .
H31B H 0.1282 0.1799 0.4566 0.217 Uiso 1 1 calc R U . . .
H31C H -0.0080 0.1278 0.4100 0.217 Uiso 1 1 calc R U . . .
C9 C 0.4427(7) 0.6862(7) -0.0494(6) 0.110(3) Uani 1 1 d . . . . .
H9A H 0.3568 0.6437 -0.0708 0.132 Uiso 1 1 calc R U . . .
H9B H 0.4523 0.6735 0.0049 0.132 Uiso 1 1 calc R U . . .
C45 C 0.5532(13) 0.8724(9) 0.3413(7) 0.157(5) Uani 1 1 d . . . . .
H45A H 0.5111 0.8054 0.3523 0.189 Uiso 1 1 calc R U . . .
H45B H 0.5307 0.8782 0.2868 0.189 Uiso 1 1 calc R U . . .
O16 O 1.2657(3) 1.1122(3) 0.1235(2) 0.0445(9) Uani 1 1 d . . . . .
H51 H 0.672(8) 0.787(7) 0.111(5) 0.10(4) Uiso 1 1 d . . . . .
H53 H 0.241(10) 0.592(9) 0.306(7) 0.12(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.999(4) . ?
Ni1 N2 2.017(4) . ?
Ni1 O1 2.026(3) . ?
Ni1 O2 2.037(3) . ?
Ni1 O16 2.040(4) 2_775 ?
Ni1 O14 2.134(4) . ?
Ni2 N3 1.993(4) . ?
Ni2 N4 1.994(4) . ?
Ni2 O4 2.031(3) . ?
Ni2 O6 2.033(4) . ?
Ni2 O5 2.033(3) . ?
Ni2 O15 2.129(5) . ?
Fe1 O3 2.010(3) . ?
Fe1 O3 2.010(3) 2_775 ?
Fe1 O1 2.022(3) 2_775 ?
Fe1 O1 2.022(3) . ?
Fe1 O2 2.023(3) 2_775 ?
Fe1 O2 2.023(3) . ?
Fe2 O7 2.006(3) . ?
Fe2 O7 2.006(3) 2_566 ?
Fe2 O5 2.014(3) . ?
Fe2 O5 2.014(3) 2_566 ?
Fe2 O4 2.016(3) . ?
Fe2 O4 2.016(3) 2_566 ?
Cl1 O9 1.399(5) . ?
Cl1 O10 1.406(6) . ?
Cl1 O8 1.409(5) . ?
Cl1 O11 1.426(6) . ?
O1 C1 1.338(5) . ?
O2 C17 1.353(5) . ?
O5 C34 1.342(6) . ?
O3 C18 1.277(6) . ?
O4 C28 1.337(6) . ?
O7 C29 1.275(6) . ?
O6 C29 1.235(6) . ?
O14 C43 1.367(9) . ?
O14 H51 0.65(8) . ?
O15 C44 1.344(9) . ?
O15 H53 0.48(10) . ?
N1 C7 1.259(7) . ?
N1 C8 1.479(7) . ?
Cl3 C45 1.682(12) . ?
N3 C40 1.253(7) . ?
N3 C01M 1.486(7) . ?
N4 C46 1.265(7) . ?
N4 C42 1.461(7) . ?
N2 C11 1.260(7) . ?
N2 C10 1.454(7) . ?
C1 C2 1.396(7) . ?
C1 C6 1.414(7) . ?
C2 C3 1.366(7) . ?
C2 H2 0.9300 . ?
Cl2 C45 1.661(13) . ?
C17 C16 1.365(7) . ?
C17 C12 1.407(7) . ?
C16 C15 1.391(7) . ?
C16 H16 0.9300 . ?
C28 C27 1.384(8) . ?
C28 C23 1.399(7) . ?
C18 O16 1.245(6) . ?
C18 C22 1.538(7) . ?
C34 C35 1.387(8) . ?
C34 C39 1.414(8) . ?
C6 C5 1.389(8) . ?
C6 C7 1.432(8) . ?
C22 C19 1.501(8) . ?
C22 C21 1.529(8) . ?
C22 C20 1.533(7) . ?
C29 C30 1.515(8) . ?
C15 C14 1.367(8) . ?
C15 H15 0.9300 . ?
C23 C24 1.392(9) . ?
C23 C46 1.464(8) . ?
C27 C26 1.365(8) . ?
C27 H27 0.9300 . ?
C35 C36 1.381(9) . ?
C35 H35 0.9300 . ?
C12 C13 1.393(8) . ?
C12 C11 1.441(8) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C26 C25 1.376(9) . ?
C26 H26 0.9300 . ?
C39 C38 1.356(9) . ?
C39 C40 1.452(8) . ?
C46 H46 0.9300 . ?
C30 C31 1.466(9) . ?
C30 C32 1.469(10) . ?
C30 C33 1.563(12) . ?
C11 H11 0.9300 . ?
C40 H40 0.9300 . ?
C5 C4 1.358(9) . ?
C5 H5 0.9300 . ?
C38 C37 1.378(10) . ?
C38 H38 0.9300 . ?
C36 C37 1.374(10) . ?
C36 H36 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 C25 1.358(10) . ?
C24 H24 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 C13 1.371(9) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C10 C9 1.456(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C42 C41 1.487(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C01M C41 1.479(9) . ?
C01M H01A 0.9700 . ?
C01M H01B 0.9700 . ?
C4 H4 0.9300 . ?
C37 H37 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 C9 1.466(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C25 H25 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H53 1.55(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O16 Ni1 2.040(4) 2_775 ?

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 N2 96.53(19) . . ?
N1 Ni1 O1 91.48(16) . . ?
N2 Ni1 O1 171.83(16) . . ?
N1 Ni1 O2 172.02(17) . . ?
N2 Ni1 O2 90.69(16) . . ?
O1 Ni1 O2 81.21(12) . . ?
N1 Ni1 O16 91.88(17) . 2_775 ?
N2 Ni1 O16 90.67(16) . 2_775 ?
O1 Ni1 O16 90.68(14) . 2_775 ?
O2 Ni1 O16 91.42(14) . 2_775 ?
N1 Ni1 O14 86.99(19) . . ?
N2 Ni1 O14 88.35(19) . . ?
O1 Ni1 O14 90.47(17) . . ?
O2 Ni1 O14 89.84(16) . . ?
O16 Ni1 O14 178.41(17) 2_775 . ?
N3 Ni2 N4 97.03(19) . . ?
N3 Ni2 O4 172.10(17) . . ?
N4 Ni2 O4 90.52(16) . . ?
N3 Ni2 O6 90.93(18) . . ?
N4 Ni2 O6 91.05(17) . . ?
O4 Ni2 O6 91.25(15) . . ?
N3 Ni2 O5 90.47(17) . . ?
N4 Ni2 O5 172.26(17) . . ?
O4 Ni2 O5 81.92(12) . . ?
O6 Ni2 O5 90.73(14) . . ?
N3 Ni2 O15 87.5(2) . . ?
N4 Ni2 O15 87.5(2) . . ?
O4 Ni2 O15 90.5(2) . . ?
O6 Ni2 O15 177.73(19) . . ?
O5 Ni2 O15 90.9(2) . . ?
O3 Fe1 O3 180.00(19) . 2_775 ?
O3 Fe1 O1 88.62(13) . 2_775 ?
O3 Fe1 O1 91.38(13) 2_775 2_775 ?
O3 Fe1 O1 91.38(13) . . ?
O3 Fe1 O1 88.62(13) 2_775 . ?
O1 Fe1 O1 180.0 2_775 . ?
O3 Fe1 O2 88.12(13) . 2_775 ?
O3 Fe1 O2 91.88(13) 2_775 2_775 ?
O1 Fe1 O2 81.65(12) 2_775 2_775 ?
O1 Fe1 O2 98.35(12) . 2_775 ?
O3 Fe1 O2 91.88(13) . . ?
O3 Fe1 O2 88.12(13) 2_775 . ?
O1 Fe1 O2 98.35(12) 2_775 . ?
O1 Fe1 O2 81.66(12) . . ?
O2 Fe1 O2 180.0 2_775 . ?
O7 Fe2 O7 180.0 . 2_566 ?
O7 Fe2 O5 88.65(14) . . ?
O7 Fe2 O5 91.35(14) 2_566 . ?
O7 Fe2 O5 91.35(14) . 2_566 ?
O7 Fe2 O5 88.65(14) 2_566 2_566 ?
O5 Fe2 O5 180.0 . 2_566 ?
O7 Fe2 O4 88.70(13) . . ?
O7 Fe2 O4 91.30(13) 2_566 . ?
O5 Fe2 O4 82.74(13) . . ?
O5 Fe2 O4 97.25(13) 2_566 . ?
O7 Fe2 O4 91.30(13) . 2_566 ?
O7 Fe2 O4 88.70(13) 2_566 2_566 ?
O5 Fe2 O4 97.26(13) . 2_566 ?
O5 Fe2 O4 82.74(13) 2_566 2_566 ?
O4 Fe2 O4 180.0 . 2_566 ?
O9 Cl1 O10 112.3(5) . . ?
O9 Cl1 O8 107.0(4) . . ?
O10 Cl1 O8 108.9(4) . . ?
O9 Cl1 O11 108.2(4) . . ?
O10 Cl1 O11 109.8(4) . . ?
O8 Cl1 O11 110.6(4) . . ?
C1 O1 Fe1 135.9(3) . . ?
C1 O1 Ni1 122.4(3) . . ?
Fe1 O1 Ni1 96.40(12) . . ?
C17 O2 Fe1 136.8(3) . . ?
C17 O2 Ni1 121.4(3) . . ?
Fe1 O2 Ni1 96.02(12) . . ?
C34 O5 Fe2 137.0(3) . . ?
C34 O5 Ni2 121.4(3) . . ?
Fe2 O5 Ni2 95.31(13) . . ?
C18 O3 Fe1 131.8(3) . . ?
C28 O4 Fe2 136.9(3) . . ?
C28 O4 Ni2 121.4(3) . . ?
Fe2 O4 Ni2 95.33(13) . . ?
C29 O7 Fe2 131.7(3) . . ?
C29 O6 Ni2 127.0(3) . . ?
C43 O14 Ni1 138.0(4) . . ?
C43 O14 H51 111(8) . . ?
Ni1 O14 H51 106(8) . . ?
C44 O15 Ni2 138.5(5) . . ?
C44 O15 H53 105(10) . . ?
Ni2 O15 H53 114(10) . . ?
C7 N1 C8 118.9(5) . . ?
C7 N1 Ni1 120.9(4) . . ?
C8 N1 Ni1 120.0(4) . . ?
C40 N3 C01M 119.8(5) . . ?
C40 N3 Ni2 122.0(4) . . ?
C01M N3 Ni2 118.1(4) . . ?
C46 N4 C42 117.9(5) . . ?
C46 N4 Ni2 122.4(4) . . ?
C42 N4 Ni2 119.8(4) . . ?
C11 N2 C10 118.9(5) . . ?
C11 N2 Ni1 121.3(4) . . ?
C10 N2 Ni1 119.7(4) . . ?
O1 C1 C2 120.6(5) . . ?
O1 C1 C6 120.1(5) . . ?
C2 C1 C6 119.2(5) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
O2 C17 C16 120.3(4) . . ?
O2 C17 C12 120.3(5) . . ?
C16 C17 C12 119.4(5) . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O4 C28 C27 120.4(5) . . ?
O4 C28 C23 121.2(5) . . ?
C27 C28 C23 118.4(5) . . ?
O16 C18 O3 124.4(5) . . ?
O16 C18 C22 118.7(5) . . ?
O3 C18 C22 116.8(4) . . ?
O5 C34 C35 120.0(5) . . ?
O5 C34 C39 121.4(5) . . ?
C35 C34 C39 118.6(5) . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C7 117.1(5) . . ?
C1 C6 C7 125.8(5) . . ?
C19 C22 C21 110.1(5) . . ?
C19 C22 C20 109.9(5) . . ?
C21 C22 C20 110.1(5) . . ?
C19 C22 C18 107.9(4) . . ?
C21 C22 C18 110.6(5) . . ?
C20 C22 C18 108.2(5) . . ?
O6 C29 O7 123.6(5) . . ?
O6 C29 C30 119.0(5) . . ?
O7 C29 C30 117.4(5) . . ?
C14 C15 C16 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C24 C23 C28 118.4(6) . . ?
C24 C23 C46 116.7(5) . . ?
C28 C23 C46 124.9(5) . . ?
C26 C27 C28 121.7(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C13 C12 C17 117.7(5) . . ?
C13 C12 C11 116.6(5) . . ?
C17 C12 C11 125.7(5) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N1 C7 C6 129.0(5) . . ?
N1 C7 H7 115.5 . . ?
C6 C7 H7 115.5 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C38 C39 C34 119.4(6) . . ?
C38 C39 C40 116.6(6) . . ?
C34 C39 C40 124.0(5) . . ?
N4 C46 C23 126.7(5) . . ?
N4 C46 H46 116.6 . . ?
C23 C46 H46 116.6 . . ?
C31 C30 C32 115.4(8) . . ?
C31 C30 C29 111.2(5) . . ?
C32 C30 C29 110.9(6) . . ?
C31 C30 C33 104.8(8) . . ?
C32 C30 C33 108.0(7) . . ?
C29 C30 C33 105.8(6) . . ?
N2 C11 C12 128.4(5) . . ?
N2 C11 H11 115.8 . . ?
C12 C11 H11 115.8 . . ?
N3 C40 C39 128.3(5) . . ?
N3 C40 H40 115.9 . . ?
C39 C40 H40 115.9 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C24 C23 122.4(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C22 C19 H19A 109.5 . . ?
C22 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C22 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C13 C12 122.6(6) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C10 C9 111.0(6) . . ?
N2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C42 C41 111.1(5) . . ?
N4 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N4 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C41 C01M N3 112.2(6) . . ?
C41 C01M H01A 109.2 . . ?
N3 C01M H01A 109.2 . . ?
C41 C01M H01B 109.2 . . ?
N3 C01M H01B 109.2 . . ?
H01A C01M H01B 107.9 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C36 C37 C38 119.4(7) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C8 N1 113.0(6) . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C24 C25 C26 118.7(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
O14 C43 H43A 109.5 . . ?
O14 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O14 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C01M C41 C42 117.3(6) . . ?
C01M C41 H41A 108.0 . . ?
C42 C41 H41A 108.0 . . ?
C01M C41 H41B 108.0 . . ?
C42 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O15 C44 H44A 109.5 . . ?
O15 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O15 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C44 H53 18(4) . . ?
H44A C44 H53 125.2 . . ?
H44B C44 H53 106.9 . . ?
H44C C44 H53 94.9 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C9 C8 119.6(7) . . ?
C10 C9 H9A 107.4 . . ?
C8 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
C8 C9 H9B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
Cl2 C45 Cl3 112.5(7) . . ?
Cl2 C45 H45A 109.1 . . ?
Cl3 C45 H45A 109.1 . . ?
Cl2 C45 H45B 109.1 . . ?
Cl3 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C18 O16 Ni1 126.2(3) . 2_775 ?

_refine_diff_density_max         1.233
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_vbchem080_a_a
_database_code_depnum_ccdc_archive 'CCDC 1534371'
loop_
_audit_author_name
_audit_author_address
'Swapan Chandra'
;Visva Bharati University
India
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H50 Cl5 Fe N4 Ni2 O14'
_chemical_formula_weight         1209.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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

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

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

_cell_length_a                   10.8677(13)
_cell_length_b                   11.4017(12)
_cell_length_c                   13.6997(16)
_cell_angle_alpha                85.334(7)
_cell_angle_beta                 89.899(7)
_cell_angle_gamma                73.855(6)
_cell_volume                     1624.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    52482
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.32

_exptl_crystal_description       prismatic
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             621
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52482
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         28.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8186
_reflns_number_gt                4264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8186
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.1059
_refine_ls_wR_factor_ref         0.3267
_refine_ls_wR_factor_gt          0.2745
_refine_ls_goodness_of_fit_ref   1.664
_refine_ls_restrained_S_all      1.664
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
Fe1 Fe 0.5000 0.5000 0.5000 0.0377(4) Uani 1 2 d S . P . .
Ni1 Ni 0.31388(8) 0.65662(7) 0.62937(7) 0.0472(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7628(2) 1.0088(2) 0.6059(2) 0.0948(9) Uani 1 1 d . . . . .
Cl1 Cl 0.3812(5) 0.0854(3) 0.9069(3) 0.1558(16) Uani 1 1 d . . . . .
O2 O 0.4628(4) 0.6682(3) 0.5442(3) 0.0436(11) Uani 1 1 d . . . . .
O4 O 0.3421(4) 0.5557(4) 0.4174(3) 0.0484(11) Uani 1 1 d . . . . .
O1 O 0.3904(4) 0.4784(4) 0.6124(3) 0.0459(11) Uani 1 1 d . . . . .
O3 O 0.2010(4) 0.6764(4) 0.5080(4) 0.0560(13) Uani 1 1 d . . . . .
N1 N 0.1743(6) 0.6189(6) 0.7092(5) 0.0598(17) Uani 1 1 d . . . . .
N2 N 0.2627(5) 0.8374(5) 0.6374(5) 0.0548(15) Uani 1 1 d . . . . .
C1 C 0.3909(7) 0.3920(6) 0.6825(5) 0.0504(17) Uani 1 1 d . . . . .
C12 C 0.4754(7) 0.8572(6) 0.6006(6) 0.0534(18) Uani 1 1 d . . . . .
C17 C 0.5307(6) 0.7454(6) 0.5602(5) 0.0465(16) Uani 1 1 d . . . . .
C16 C 0.6575(7) 0.7206(6) 0.5341(6) 0.0523(17) Uani 1 1 d . . . . .
H16 H 0.6963 0.6475 0.5070 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2321(6) 0.6250(6) 0.4331(6) 0.0518(18) Uani 1 1 d . . . . .
C2 C 0.4899(8) 0.2831(6) 0.6912(6) 0.0557(18) Uani 1 1 d . . . . .
H2 H 0.5573 0.2729 0.6478 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2896(8) 0.4061(7) 0.7503(6) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7288(7) 0.8030(7) 0.5476(7) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.8135 0.7861 0.5281 0.077 Uiso 1 1 calc R U . . .
C11 C 0.3410(7) 0.8987(6) 0.6269(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.3100 0.9813 0.6371 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5495(7) 0.9363(6) 0.6124(7) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.5123 1.0115 0.6371 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6730(8) 0.9073(6) 0.5891(6) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.1824(8) 0.5158(8) 0.7521(6) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.1126 0.5084 0.7889 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2890(11) 0.3086(9) 0.8169(7) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.2205 0.3146 0.8587 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4902(11) 0.1916(7) 0.7615(7) 0.082(3) Uani 1 1 d . . . . .
H24 H 0.5587 0.1210 0.7691 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3841(13) 0.2074(9) 0.8220(7) 0.088(3) Uani 1 1 d . . . . .
C9 C 0.0859(9) 0.8294(8) 0.7455(7) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.1530 0.8079 0.7958 0.090 Uiso 1 1 calc R U . . .
H9B H 0.0103 0.8827 0.7727 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1364(9) 0.6464(9) 0.3485(8) 0.092(3) Uani 1 1 d . . . . .
C8 C 0.0558(8) 0.7142(8) 0.7193(8) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.0049 0.6875 0.7702 0.098 Uiso 1 1 calc R U . . .
H8B H 0.0065 0.7305 0.6583 0.098 Uiso 1 1 calc R U . . .
C10 C 0.1293(8) 0.9000(8) 0.6572(8) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.0755 0.9025 0.6002 0.102 Uiso 1 1 calc R U . . .
H10B H 0.1217 0.9835 0.6718 0.102 Uiso 1 1 calc R U . . .
C22 C 0.0418(16) 0.7644(14) 0.3503(13) 0.192(10) Uani 1 1 d . . . . .
H22A H -0.0262 0.7696 0.3040 0.288 Uiso 1 1 calc R U . . .
H22B H 0.0814 0.8285 0.3331 0.288 Uiso 1 1 calc R U . . .
H22C H 0.0076 0.7730 0.4148 0.288 Uiso 1 1 calc R U . . .
C21 C 0.1438(15) 0.5430(17) 0.3000(14) 0.210(11) Uani 1 1 d . . . . .
H21A H 0.1226 0.5664 0.2319 0.315 Uiso 1 1 calc R U . . .
H21B H 0.0847 0.5014 0.3279 0.315 Uiso 1 1 calc R U . . .
H21C H 0.2293 0.4892 0.3066 0.315 Uiso 1 1 calc R U . . .
C20 C 0.205(2) 0.699(3) 0.2492(15) 0.33(2) Uani 1 1 d . . . . .
H20A H 0.2181 0.7765 0.2604 0.488 Uiso 1 1 calc R U . . .
H20B H 0.1496 0.7083 0.1928 0.488 Uiso 1 1 calc R U . . .
H20C H 0.2858 0.6412 0.2381 0.488 Uiso 1 1 calc R U . . .
H50 H 0.406(4) 0.647(4) 0.833(3) -0.001(9) Uiso 1 1 d . . . . .
O26 O 0.4299(6) 0.6428(5) 0.7537(5) 0.0768(17) Uani 1 1 d . . . . .
H51 H 0.505(4) 0.597(4) 0.806(3) -0.001(9) Uiso 1 1 d . . . . .
Cl50 Cl 0.0366(7) 0.5612(10) 0.9992(5) 0.153(3) Uani 0.5 1 d . . P . .
O50 O 0.1391(19) 0.611(3) 0.9650(15) 0.365(14) Uani 1 1 d . . . . .
O51 O -0.017(2) 0.489(5) 0.9241(12) 0.64(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.978(4) 2_666 ?
Fe1 O4 1.978(4) . ?
Fe1 O1 1.986(4) 2_666 ?
Fe1 O1 1.986(4) . ?
Fe1 O2 1.992(4) 2_666 ?
Fe1 O2 1.992(4) . ?
Fe1 Ni1 2.9858(8) 2_666 ?
Fe1 Ni1 2.9858(8) . ?
Ni1 N2 1.992(6) . ?
Ni1 N1 1.991(6) . ?
Ni1 O1 2.003(4) . ?
Ni1 O2 2.021(4) . ?
Ni1 O3 2.028(5) . ?
Ni1 O26 2.091(6) . ?
Cl2 C14 1.737(7) . ?
Cl1 C4 1.746(10) . ?
O2 C17 1.327(7) . ?
O4 C18 1.265(8) . ?
O1 C1 1.318(8) . ?
O3 C18 1.224(8) . ?
N1 C7 1.252(10) . ?
N1 C8 1.451(9) . ?
N2 C11 1.244(9) . ?
N2 C10 1.463(9) . ?
C1 C2 1.395(10) . ?
C1 C6 1.422(11) . ?
C12 C13 1.384(10) . ?
C12 C17 1.408(9) . ?
C12 C11 1.459(10) . ?
C17 C16 1.380(9) . ?
C16 C15 1.396(10) . ?
C16 H16 0.9300 . ?
C18 C19 1.517(11) . ?
C2 C24 1.361(11) . ?
C2 H2 0.9300 . ?
C6 C5 1.381(12) . ?
C6 C7 1.454(12) . ?
C15 C14 1.346(11) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.335(11) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C5 C4 1.315(14) . ?
C5 H5 0.9300 . ?
C24 C4 1.398(14) . ?
C24 H24 0.9300 . ?
C9 C8 1.509(12) . ?
C9 C10 1.544(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 C21 1.384(15) . ?
C19 C22 1.450(14) . ?
C19 C20 1.70(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 1.0036 . ?
C20 H20B 1.0035 . ?
C20 H20C 1.0042 . ?
O26 H50 1.12(4) . ?
O26 H51 1.08(4) . ?
Cl50 O51 1.20(3) 2_567 ?
Cl50 O50 1.443(19) . ?
Cl50 O51 1.58(3) . ?
Cl50 Cl50 1.79(2) 2_567 ?
O51 Cl50 1.20(3) 2_567 ?

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
O4 Fe1 O4 180.0 2_666 . ?
O4 Fe1 O1 87.8(2) 2_666 2_666 ?
O4 Fe1 O1 92.2(2) . 2_666 ?
O4 Fe1 O1 92.2(2) 2_666 . ?
O4 Fe1 O1 87.8(2) . . ?
O1 Fe1 O1 180.0 2_666 . ?
O4 Fe1 O2 88.64(17) 2_666 2_666 ?
O4 Fe1 O2 91.36(17) . 2_666 ?
O1 Fe1 O2 81.85(17) 2_666 2_666 ?
O1 Fe1 O2 98.15(17) . 2_666 ?
O4 Fe1 O2 91.36(17) 2_666 . ?
O4 Fe1 O2 88.64(17) . . ?
O1 Fe1 O2 98.15(17) 2_666 . ?
O1 Fe1 O2 81.85(17) . . ?
O2 Fe1 O2 180.00(8) 2_666 . ?
O4 Fe1 Ni1 77.12(13) 2_666 2_666 ?
O4 Fe1 Ni1 102.89(13) . 2_666 ?
O1 Fe1 Ni1 41.75(12) 2_666 2_666 ?
O1 Fe1 Ni1 138.25(12) . 2_666 ?
O2 Fe1 Ni1 42.29(13) 2_666 2_666 ?
O2 Fe1 Ni1 137.71(13) . 2_666 ?
O4 Fe1 Ni1 102.88(13) 2_666 . ?
O4 Fe1 Ni1 77.12(13) . . ?
O1 Fe1 Ni1 138.25(12) 2_666 . ?
O1 Fe1 Ni1 41.75(12) . . ?
O2 Fe1 Ni1 137.71(13) 2_666 . ?
O2 Fe1 Ni1 42.29(13) . . ?
Ni1 Fe1 Ni1 180.00(3) 2_666 . ?
N2 Ni1 N1 97.9(3) . . ?
N2 Ni1 O1 171.1(2) . . ?
N1 Ni1 O1 90.8(2) . . ?
N2 Ni1 O2 90.6(2) . . ?
N1 Ni1 O2 171.4(2) . . ?
O1 Ni1 O2 80.72(17) . . ?
N2 Ni1 O3 90.7(2) . . ?
N1 Ni1 O3 88.9(2) . . ?
O1 Ni1 O3 91.09(19) . . ?
O2 Ni1 O3 90.0(2) . . ?
N2 Ni1 O26 87.4(2) . . ?
N1 Ni1 O26 92.0(3) . . ?
O1 Ni1 O26 90.7(2) . . ?
O2 Ni1 O26 89.4(2) . . ?
O3 Ni1 O26 178.0(2) . . ?
N2 Ni1 Fe1 130.66(18) . . ?
N1 Ni1 Fe1 129.95(18) . . ?
O1 Ni1 Fe1 41.32(13) . . ?
O2 Ni1 Fe1 41.54(10) . . ?
O3 Ni1 Fe1 80.45(13) . . ?
O26 Ni1 Fe1 100.39(17) . . ?
C17 O2 Fe1 135.8(4) . . ?
C17 O2 Ni1 121.4(4) . . ?
Fe1 O2 Ni1 96.17(17) . . ?
C18 O4 Fe1 131.6(4) . . ?
C1 O1 Fe1 136.4(4) . . ?
C1 O1 Ni1 122.4(4) . . ?
Fe1 O1 Ni1 96.93(19) . . ?
C18 O3 Ni1 125.5(4) . . ?
C7 N1 C8 117.0(7) . . ?
C7 N1 Ni1 123.4(5) . . ?
C8 N1 Ni1 119.5(6) . . ?
C11 N2 C10 118.9(6) . . ?
C11 N2 Ni1 122.0(5) . . ?
C10 N2 Ni1 119.1(5) . . ?
O1 C1 C2 120.8(7) . . ?
O1 C1 C6 121.0(7) . . ?
C2 C1 C6 118.1(7) . . ?
C13 C12 C17 119.2(7) . . ?
C13 C12 C11 117.1(6) . . ?
C17 C12 C11 123.7(6) . . ?
O2 C17 C16 120.9(6) . . ?
O2 C17 C12 121.6(6) . . ?
C16 C17 C12 117.5(6) . . ?
C17 C16 C15 121.4(7) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O3 C18 O4 125.2(6) . . ?
O3 C18 C19 119.8(7) . . ?
O4 C18 C19 115.0(7) . . ?
C24 C2 C1 121.6(9) . . ?
C24 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C5 C6 C1 118.7(8) . . ?
C5 C6 C7 117.1(8) . . ?
C1 C6 C7 124.2(7) . . ?
C14 C15 C16 119.0(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C11 C12 128.1(6) . . ?
N2 C11 H11 115.9 . . ?
C12 C11 H11 115.9 . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 Cl2 120.0(6) . . ?
C15 C14 Cl2 118.6(7) . . ?
N1 C7 C6 126.9(8) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C4 C5 C6 120.9(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C2 C24 C4 117.6(9) . . ?
C2 C24 H24 121.2 . . ?
C4 C24 H24 121.2 . . ?
C5 C4 C24 122.8(9) . . ?
C5 C4 Cl1 120.1(10) . . ?
C24 C4 Cl1 117.1(9) . . ?
C8 C9 C10 113.2(7) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C21 C19 C22 133.9(10) . . ?
C21 C19 C18 113.7(9) . . ?
C22 C19 C18 111.0(8) . . ?
C21 C19 C20 86.9(16) . . ?
C22 C19 C20 90.8(15) . . ?
C18 C19 C20 106.8(9) . . ?
N1 C8 C9 109.5(7) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N2 C10 C9 108.5(7) . . ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 113.2 . . ?
C19 C20 H20B 113.2 . . ?
H20A C20 H20B 105.5 . . ?
C19 C20 H20C 113.3 . . ?
H20A C20 H20C 105.4 . . ?
H20B C20 H20C 105.5 . . ?
Ni1 O26 H50 131(2) . . ?
Ni1 O26 H51 155(2) . . ?
H50 O26 H51 63(3) . . ?
O51 Cl50 O50 133.5(16) 2_567 . ?
O51 Cl50 O51 101.2(13) 2_567 . ?
O50 Cl50 O51 115.9(12) . . ?
O51 Cl50 Cl50 59.9(18) 2_567 2_567 ?
O50 Cl50 Cl50 148.0(13) . 2_567 ?
O51 Cl50 Cl50 41.3(12) . 2_567 ?
Cl50 O51 Cl50 78.8(13) 2_567 . ?

_refine_diff_density_max         2.513
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.274



