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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_feni_aqds_h2o_100k
_database_code_depnum_ccdc_archive 'CCDC 2063060'
loop_
_audit_author_name
_audit_author_address
'Haruka Yoshino'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        FeNi_AQDS_H2O_100K
_chemical_formula_moiety         'C22 H45 Fe N14 Ni2, C7 H3 O4 S, 7(O)'
_chemical_formula_sum            'C29 H48 Fe N14 Ni2 O11 S'
_chemical_formula_weight         974.14
_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'
Fe Fe 0.3463 0.8444 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2047(15)
_cell_length_b                   21.812(2)
_cell_length_c                   14.6944(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.4640(10)
_cell_angle_gamma                90
_cell_volume                     4552.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.418
_diffrn_reflns_theta_max         24.418
_diffrn_reflns_theta_min         1.671
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5986
_reflns_number_total             7505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.305
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.046
_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)+(0.0677P)²+9.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H14A(0.5) H14B(0.5) C12A(0.5) H12E(0.5)
 H12F(0.5) C13A(0.5) H13F(0.5) H13G(0.5) H13H(0.5) C14A(0.5) H14F(0.5)
 H14G(0.5) H14H(0.5) C20A(0.5) H20A(0.5) C21B(0.5) H21D(0.5) H21E(0.5)
 H21F(0.5) C22B(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C12B(0.5) H12C(0.5)
 H12D(0.5) C13B(0.5) H13C(0.5) H13D(0.5) H13E(0.5) C14B(0.5) H14C(0.5)
 H14D(0.5) H14E(0.5) C20B(0.5) H20B(0.5) C21A(0.5) H21B(0.5) H21A(0.5)
 H21C(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B), N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B), N14(H14A,H14B),
 C7(H7C,H7D), C15(H15A,H15B), C12A(H12E,H12F), C12B(H12C,H12D)
3.b Aromatic/amide H refined with riding coordinates:
 C20A(H20A), C20B(H20B), C24(H24), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C9(H9C,H9D,H9E), C10(H10C,H10D,H10E), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C13A(H13F,H13G,H13H), C14A(H14F,H14G,H14H), C21B(H21D,H21E,H21F),
 C22B(H22A,H22B,H22C), C13B(H13C,H13D,H13E), C14B(H14C,H14D,H14E), C21A(H21B,
 H21A,H21C), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.31576(3) 0.73712(2) 0.68047(3) 0.01563(14) Uani 1 1 d . . . . .
Ni2 Ni 0.31303(3) 0.78589(2) 0.17839(3) 0.01420(14) Uani 1 1 d . . . . .
Fe1 Fe 0.56315(3) 0.76213(2) 0.43007(3) 0.01274(15) Uani 1 1 d . . . . .
N1 N 0.3984(2) 0.78827(15) 0.2974(2) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.4285(2) 0.74247(15) 0.5911(2) 0.0196(7) Uani 1 1 d . . . . .
N3 N 0.7318(2) 0.72623(15) 0.5539(2) 0.0187(7) Uani 1 1 d . . . . .
N4 N 0.7022(2) 0.76828(15) 0.2701(2) 0.0194(7) Uani 1 1 d . . . . .
N5 N 0.5683(2) 0.90099(17) 0.4757(2) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.5381(3) 0.62441(18) 0.3915(3) 0.0345(9) Uani 1 1 d . . . . .
N7 N 0.1883(2) 0.77668(15) 0.2506(2) 0.0212(7) Uani 1 1 d . . . . .
H7A H 0.199074 0.783901 0.310756 0.025 Uiso 1 1 calc R . . . .
H7B H 0.145146 0.804386 0.230087 0.025 Uiso 1 1 calc R . . . .
N8 N 0.3090(2) 0.68896(15) 0.1833(2) 0.0148(7) Uani 1 1 d . . . . .
H8A H 0.296(3) 0.674(2) 0.121(3) 0.032(12) Uiso 1 1 d . . . . .
H8B H 0.357(4) 0.672(2) 0.198(3) 0.037(15) Uiso 1 1 d . . . . .
N9 N 0.3037(2) 0.88167(16) 0.1672(3) 0.0186(7) Uani 1 1 d . . . . .
H9A H 0.258(3) 0.8893(16) 0.142(3) 0.000(9) Uiso 1 1 d . . . . .
H9B H 0.297(3) 0.897(2) 0.225(3) 0.031(13) Uiso 1 1 d . . . . .
N10 N 0.4386(2) 0.80198(15) 0.1065(2) 0.0230(8) Uani 1 1 d . . . . .
H10A H 0.483398 0.774164 0.122743 0.028 Uiso 0.5 1 calc R . P A 1
H10B H 0.428146 0.799173 0.045502 0.028 Uiso 0.5 1 calc R . P A 1
N11 N 0.2883(2) 0.82877(15) 0.6423(2) 0.0218(7) Uani 1 1 d . . . . .
H11A H 0.311388 0.835467 0.585509 0.026 Uiso 1 1 calc R . . . .
H11B H 0.225005 0.834911 0.640097 0.026 Uiso 1 1 calc R . . . .
N12 N 0.3939(2) 0.78163(15) 0.7839(2) 0.0228(7) Uani 1 1 d . . . . .
H12A H 0.359144 0.784724 0.835396 0.027 Uiso 1 1 calc R . . . .
H12B H 0.447233 0.760147 0.796952 0.027 Uiso 1 1 calc R . . . .
N13 N 0.3491(3) 0.64539(16) 0.7101(3) 0.0257(8) Uani 1 1 d . . . . .
H13A H 0.410(3) 0.639(2) 0.703(3) 0.026(12) Uiso 1 1 d . . . . .
H13B H 0.343(4) 0.632(3) 0.770(4) 0.056(17) Uiso 1 1 d . . . . .
N14 N 0.2333(2) 0.69559(17) 0.5790(2) 0.0279(8) Uani 1 1 d . . . . .
H14A H 0.182544 0.719564 0.565999 0.033 Uiso 0.5 1 calc R . P B 1
H14B H 0.267604 0.691235 0.527380 0.033 Uiso 0.5 1 calc R . P B 1
C1 C 0.4582(3) 0.77947(17) 0.3481(3) 0.0164(8) Uani 1 1 d . . . . .
C2 C 0.4794(3) 0.75089(17) 0.5317(3) 0.0167(8) Uani 1 1 d . . . . .
C3 C 0.6701(3) 0.74102(17) 0.5081(2) 0.0157(8) Uani 1 1 d . . . . .
C4 C 0.6491(3) 0.76834(17) 0.3284(3) 0.0156(8) Uani 1 1 d . . . . .
C5 C 0.5688(2) 0.84965(19) 0.4580(3) 0.0178(8) Uani 1 1 d . . . . .
C6 C 0.5485(3) 0.6761(2) 0.4052(3) 0.0206(9) Uani 1 1 d . . . . .
C7 C 0.1521(3) 0.71400(18) 0.2378(3) 0.0223(9) Uani 1 1 d . . . . .
H7C H 0.120393 0.710984 0.177675 0.027 Uiso 1 1 calc R . . . .
H7D H 0.104909 0.705013 0.285164 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2315(3) 0.66660(18) 0.2433(3) 0.0212(9) Uani 1 1 d . . . . .
C9 C 0.2685(3) 0.6618(2) 0.3409(3) 0.0300(10) Uani 1 1 d . . . . .
H9C H 0.320817 0.632595 0.343291 0.045 Uiso 1 1 calc GR . . . .
H9D H 0.217880 0.647707 0.380652 0.045 Uiso 1 1 calc GR . . . .
H9E H 0.290495 0.702177 0.361316 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.1948(3) 0.60488(19) 0.2110(3) 0.0287(10) Uani 1 1 d . . . . .
H10C H 0.173899 0.608178 0.147422 0.043 Uiso 1 1 calc GR . . . .
H10D H 0.141653 0.592380 0.248852 0.043 Uiso 1 1 calc GR . . . .
H10E H 0.245043 0.574254 0.215770 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.3856(3) 0.90947(19) 0.1197(3) 0.0243(9) Uani 1 1 d . . . . .
C15 C 0.4177(3) 0.8428(2) 0.7494(3) 0.0274(10) Uani 1 1 d . . . . .
H15A H 0.468002 0.839269 0.703503 0.033 Uiso 1 1 calc R . . . .
H15B H 0.441737 0.868451 0.800118 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3315(3) 0.87333(19) 0.7067(3) 0.0243(9) Uani 1 1 d . . . . .
C17 C 0.3639(3) 0.9317(2) 0.6588(3) 0.0321(10) Uani 1 1 d . . . . .
H17A H 0.410298 0.921229 0.612315 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.392574 0.959533 0.703470 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.309671 0.951800 0.629971 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.2586(3) 0.8885(2) 0.7795(3) 0.0345(11) Uani 1 1 d . . . . .
H18A H 0.204356 0.908847 0.751089 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.286894 0.915784 0.825146 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.237923 0.850567 0.809006 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.2985(3) 0.6014(2) 0.6489(3) 0.0285(10) Uani 1 1 d . . . . .
C12A C 0.4682(6) 0.8637(5) 0.1311(6) 0.037(2) Uani 0.5 1 d . . P C 1
H12E H 0.521095 0.876358 0.091809 0.044 Uiso 0.5 1 calc R . P C 1
H12F H 0.490712 0.864072 0.195019 0.044 Uiso 0.5 1 calc R . P C 1
C13A C 0.3582(7) 0.9072(5) 0.0133(6) 0.042(2) Uani 0.5 1 d . . P C 1
H13F H 0.342465 0.864982 -0.003992 0.063 Uiso 0.5 1 calc GR . P C 1
H13G H 0.411612 0.921420 -0.022814 0.063 Uiso 0.5 1 calc GR . P C 1
H13H H 0.303716 0.933752 0.001795 0.063 Uiso 0.5 1 calc GR . P C 1
C14A C 0.4082(8) 0.9714(5) 0.1456(8) 0.054(3) Uani 0.5 1 d . . P C 1
H14F H 0.353014 0.997624 0.136112 0.081 Uiso 0.5 1 calc GR . P C 1
H14G H 0.460356 0.986369 0.108398 0.081 Uiso 0.5 1 calc GR . P C 1
H14H H 0.426769 0.972378 0.209995 0.081 Uiso 0.5 1 calc GR . P C 1
C20A C 0.2037(5) 0.6390(4) 0.6089(5) 0.0202(17) Uani 0.5 1 d . . P D 1
H20A H 0.140991 0.623961 0.607102 0.024 Uiso 0.5 1 calc R . P D 1
C21B C 0.2638(7) 0.5456(4) 0.6886(7) 0.037(2) Uani 0.5 1 d . . P D 1
H21D H 0.317057 0.520535 0.709392 0.055 Uiso 0.5 1 calc GR . P D 1
H21E H 0.227294 0.522810 0.642957 0.055 Uiso 0.5 1 calc GR . P D 1
H21F H 0.223574 0.555466 0.740386 0.055 Uiso 0.5 1 calc GR . P D 1
C22B C 0.3594(6) 0.5924(4) 0.5631(6) 0.0266(19) Uani 0.5 1 d . . P D 1
H22A H 0.370472 0.632219 0.534276 0.040 Uiso 0.5 1 calc GR . P D 1
H22B H 0.326491 0.565305 0.520243 0.040 Uiso 0.5 1 calc GR . P D 1
H22C H 0.419825 0.573977 0.580601 0.040 Uiso 0.5 1 calc GR . P D 1
C12B C 0.4228(5) 0.8643(3) 0.0570(5) 0.0141(15) Uani 0.5 1 d . . P C 2
H12C H 0.483253 0.879026 0.032004 0.017 Uiso 0.5 1 calc R . P C 2
H12D H 0.378143 0.858539 0.005592 0.017 Uiso 0.5 1 calc R . P C 2
C13B C 0.3577(6) 0.9699(4) 0.0708(6) 0.0229(18) Uani 0.5 1 d . . P C 2
H13C H 0.307692 0.961511 0.026193 0.034 Uiso 0.5 1 calc GR . P C 2
H13D H 0.412677 0.986728 0.039701 0.034 Uiso 0.5 1 calc GR . P C 2
H13E H 0.335059 0.999537 0.115709 0.034 Uiso 0.5 1 calc GR . P C 2
C14B C 0.4577(5) 0.9271(3) 0.1988(5) 0.0178(16) Uani 0.5 1 d . . P C 2
H14C H 0.429469 0.958212 0.238104 0.027 Uiso 0.5 1 calc GR . P C 2
H14D H 0.515624 0.943315 0.172174 0.027 Uiso 0.5 1 calc GR . P C 2
H14E H 0.472565 0.890466 0.234878 0.027 Uiso 0.5 1 calc GR . P C 2
C20B C 0.2818(6) 0.6284(4) 0.5650(5) 0.0236(18) Uani 0.5 1 d . . P D 2
H20B H 0.296368 0.610461 0.507906 0.028 Uiso 0.5 1 calc R . P D 2
C21A C 0.2144(7) 0.5804(5) 0.7054(6) 0.030(2) Uani 0.5 1 d . . P D 2
H21B H 0.176403 0.551303 0.669924 0.046 Uiso 0.5 1 calc GR . P D 2
H21A H 0.175796 0.615948 0.721421 0.046 Uiso 0.5 1 calc GR . P D 2
H21C H 0.237116 0.560368 0.761150 0.046 Uiso 0.5 1 calc GR . P D 2
C22A C 0.3624(6) 0.5390(4) 0.6378(6) 0.029(2) Uani 0.5 1 d . . P D 2
H22D H 0.421538 0.549240 0.607369 0.044 Uiso 0.5 1 calc GR . P D 2
H22E H 0.327655 0.508835 0.601361 0.044 Uiso 0.5 1 calc GR . P D 2
H22F H 0.376259 0.521852 0.698076 0.044 Uiso 0.5 1 calc GR . P D 2
S1 S 0.57251(6) 0.68800(5) 0.98226(6) 0.0194(2) Uani 1 1 d . . . . .
O1 O 0.53270(19) 0.74198(13) 0.93841(18) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.58631(18) 0.69712(12) 1.07997(17) 0.0207(6) Uani 1 1 d . . . . .
O3 O 0.65523(19) 0.66567(13) 0.93581(19) 0.0261(7) Uani 1 1 d . . . . .
O4 O 0.64292(18) 0.56931(13) 1.05572(19) 0.0249(6) Uani 1 1 d . . . . .
C23 C 0.4803(3) 0.63115(18) 0.9741(2) 0.0166(8) Uani 1 1 d . . . . .
C24 C 0.3912(3) 0.65446(19) 0.9546(2) 0.0196(8) Uani 1 1 d . . . . .
H24 H 0.383747 0.697262 0.944945 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3132(3) 0.61655(19) 0.9490(3) 0.0218(9) Uani 1 1 d . . . . .
H25 H 0.252490 0.633669 0.938821 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3234(3) 0.55405(18) 0.9581(3) 0.0207(9) Uani 1 1 d . . . . .
H26 H 0.270247 0.527893 0.952324 0.025 Uiso 1 1 calc R . . . .
C27 C 0.4124(3) 0.52928(18) 0.9759(2) 0.0185(8) Uani 1 1 d . . . . .
C28 C 0.4908(3) 0.56750(18) 0.9883(2) 0.0189(8) Uani 1 1 d . . . . .
C29 C 0.5792(3) 0.53907(18) 1.0232(3) 0.0189(8) Uani 1 1 d . . . . .
O5 O 0.9096(2) 0.51441(14) 0.9183(2) 0.0375(8) Uani 1 1 d . . . . .
O6 O 0.74339(19) 0.56187(13) 0.85527(19) 0.0269(7) Uani 1 1 d . . . . .
O7 O 0.5833(3) 0.50601(17) 0.7950(3) 0.0507(9) Uani 1 1 d . . . . .
O8 O 0.5094(2) 0.38664(15) 0.8013(2) 0.0333(7) Uani 1 1 d . . . . .
O9 O 0.5996(3) 0.4711(2) 0.6151(3) 0.0752(13) Uani 1 1 d . . . . .
O10 O 0.5522(3) 0.62204(18) 0.7111(4) 0.0778(15) Uani 1 1 d . . . . .
O11 O 0.6306(3) 0.5829(2) 0.5547(3) 0.0686(12) 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
Ni1 N2 2.082(3) . ?
Ni1 N4 2.094(3) 4_576 ?
Ni1 N11 2.112(3) . ?
Ni1 N12 2.111(3) . ?
Ni1 N13 2.101(4) . ?
Ni1 N14 2.094(3) . ?
Ni2 N1 2.120(3) . ?
Ni2 N3 2.171(3) 4_575 ?
Ni2 N7 2.082(3) . ?
Ni2 N8 2.116(3) . ?
Ni2 N9 2.100(3) . ?
Ni2 N10 2.109(3) . ?
Fe1 C1 1.946(4) . ?
Fe1 C2 1.932(4) . ?
Fe1 C3 1.951(4) . ?
Fe1 C4 1.941(4) . ?
Fe1 C5 1.954(4) . ?
Fe1 C6 1.924(4) . ?
N1 C1 1.142(5) . ?
N2 C2 1.153(5) . ?
N3 C3 1.147(5) . ?
N4 C4 1.147(5) . ?
N5 C5 1.150(5) . ?
N6 C6 1.154(5) . ?
N7 C7 1.472(5) . ?
N8 C8 1.497(5) . ?
N9 C11 1.491(5) . ?
N10 C12A 1.454(10) . ?
N10 C12B 1.557(8) . ?
N11 C16 1.486(5) . ?
N12 C15 1.467(5) . ?
N13 C19 1.495(5) . ?
N14 C20A 1.377(8) . ?
N14 C20B 1.634(9) . ?
C7 C8 1.532(6) . ?
C8 C9 1.527(5) . ?
C8 C10 1.519(6) . ?
C11 C12A 1.550(11) . ?
C11 C13A 1.610(10) . ?
C11 C14A 1.439(11) . ?
C11 C12B 1.453(8) . ?
C11 C13B 1.551(9) . ?
C11 C14B 1.590(8) . ?
C15 C16 1.525(6) . ?
C16 C17 1.527(6) . ?
C16 C18 1.532(6) . ?
C19 C20A 1.679(9) . ?
C19 C21B 1.437(10) . ?
C19 C22B 1.547(9) . ?
C19 C20B 1.384(9) . ?
C19 C21A 1.531(9) . ?
C19 C22A 1.644(9) . ?
S1 O1 1.454(3) . ?
S1 O2 1.461(3) . ?
S1 O3 1.448(3) . ?
S1 C23 1.808(4) . ?
O4 C29 1.215(5) . ?
C23 C24 1.391(5) . ?
C23 C28 1.412(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.378(6) . ?
C26 C27 1.397(5) . ?
C27 C28 1.402(5) . ?
C27 C29 1.496(6) 3_667 ?
C28 C29 1.488(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N4 179.88(14) . 4_576 ?
N2 Ni1 N11 85.43(13) . . ?
N2 Ni1 N12 91.46(13) . . ?
N2 Ni1 N13 90.63(15) . . ?
N2 Ni1 N14 90.22(13) . . ?
N4 Ni1 N11 94.55(13) 4_576 . ?
N4 Ni1 N12 88.65(13) 4_576 . ?
N4 Ni1 N13 89.40(15) 4_576 . ?
N4 Ni1 N14 89.67(13) 4_576 . ?
N12 Ni1 N11 81.42(13) . . ?
N13 Ni1 N11 175.87(14) . . ?
N13 Ni1 N12 99.95(14) . . ?
N14 Ni1 N11 96.85(14) . . ?
N14 Ni1 N12 177.49(14) . . ?
N14 Ni1 N13 81.90(14) . . ?
N1 Ni2 N3 173.88(13) . 4_575 ?
N7 Ni2 N1 93.77(13) . . ?
N7 Ni2 N3 88.20(13) . 4_575 ?
N7 Ni2 N8 82.13(12) . . ?
N7 Ni2 N9 94.70(13) . . ?
N7 Ni2 N10 175.94(13) . . ?
N8 Ni2 N1 90.67(13) . . ?
N8 Ni2 N3 83.85(13) . 4_575 ?
N9 Ni2 N1 94.33(14) . . ?
N9 Ni2 N3 91.28(14) . 4_575 ?
N9 Ni2 N8 174.25(14) . . ?
N9 Ni2 N10 81.29(13) . . ?
N10 Ni2 N1 85.90(13) . . ?
N10 Ni2 N3 92.54(13) . 4_575 ?
N10 Ni2 N8 101.92(12) . . ?
C1 Fe1 C3 176.93(15) . . ?
C1 Fe1 C5 88.29(15) . . ?
C2 Fe1 C1 91.71(15) . . ?
C2 Fe1 C3 89.81(15) . . ?
C2 Fe1 C4 176.63(16) . . ?
C2 Fe1 C5 89.18(16) . . ?
C3 Fe1 C5 94.40(15) . . ?
C4 Fe1 C1 89.62(15) . . ?
C4 Fe1 C3 88.72(15) . . ?
C4 Fe1 C5 93.95(16) . . ?
C6 Fe1 C1 89.46(16) . . ?
C6 Fe1 C2 87.51(16) . . ?
C6 Fe1 C3 87.94(16) . . ?
C6 Fe1 C4 89.41(16) . . ?
C6 Fe1 C5 175.94(15) . . ?
C1 N1 Ni2 162.1(3) . . ?
C2 N2 Ni1 167.6(3) . . ?
C3 N3 Ni2 158.0(3) . 4_676 ?
C4 N4 Ni1 170.2(3) . 4_675 ?
C7 N7 Ni2 108.8(2) . . ?
C8 N8 Ni2 111.4(2) . . ?
C11 N9 Ni2 113.1(3) . . ?
C12A N10 Ni2 105.9(4) . . ?
C12B N10 Ni2 105.1(3) . . ?
C16 N11 Ni1 112.1(2) . . ?
C15 N12 Ni1 107.0(2) . . ?
C19 N13 Ni1 112.4(3) . . ?
C20A N14 Ni1 109.4(4) . . ?
C20B N14 Ni1 104.1(3) . . ?
N1 C1 Fe1 177.2(3) . . ?
N2 C2 Fe1 177.8(4) . . ?
N3 C3 Fe1 177.3(3) . . ?
N4 C4 Fe1 175.4(3) . . ?
N5 C5 Fe1 177.2(3) . . ?
N6 C6 Fe1 178.6(4) . . ?
N7 C7 C8 111.3(3) . . ?
N8 C8 C7 107.1(3) . . ?
N8 C8 C9 109.0(3) . . ?
N8 C8 C10 110.9(3) . . ?
C9 C8 C7 110.1(3) . . ?
C10 C8 C7 109.3(3) . . ?
C10 C8 C9 110.4(3) . . ?
N9 C11 C12A 106.3(4) . . ?
N9 C11 C13A 105.0(5) . . ?
N9 C11 C13B 111.4(4) . . ?
N9 C11 C14B 104.9(4) . . ?
C12A C11 C13A 105.2(6) . . ?
C14A C11 N9 115.6(5) . . ?
C14A C11 C12A 114.2(7) . . ?
C14A C11 C13A 109.7(7) . . ?
C12B C11 N9 108.1(4) . . ?
C12B C11 C13B 112.0(5) . . ?
C12B C11 C14B 113.1(5) . . ?
C13B C11 C14B 107.1(5) . . ?
N12 C15 C16 110.7(3) . . ?
N11 C16 C15 107.6(3) . . ?
N11 C16 C17 112.1(4) . . ?
N11 C16 C18 108.0(3) . . ?
C15 C16 C17 108.1(3) . . ?
C15 C16 C18 110.6(4) . . ?
C17 C16 C18 110.5(4) . . ?
N13 C19 C20A 106.1(4) . . ?
N13 C19 C22B 107.6(4) . . ?
N13 C19 C21A 103.8(5) . . ?
N13 C19 C22A 109.1(4) . . ?
C21B C19 N13 117.6(5) . . ?
C21B C19 C20A 106.3(5) . . ?
C21B C19 C22B 114.8(6) . . ?
C22B C19 C20A 103.2(5) . . ?
C20B C19 N13 109.9(5) . . ?
C20B C19 C21A 118.8(6) . . ?
C20B C19 C22A 110.7(5) . . ?
C21A C19 C22A 103.9(6) . . ?
N10 C12A C11 110.6(6) . . ?
N14 C20A C19 107.7(5) . . ?
C11 C12B N10 110.3(5) . . ?
C19 C20B N14 109.8(6) . . ?
O1 S1 O2 111.94(16) . . ?
O1 S1 C23 104.29(17) . . ?
O2 S1 C23 104.50(16) . . ?
O3 S1 O1 112.18(17) . . ?
O3 S1 O2 113.96(16) . . ?
O3 S1 C23 109.17(17) . . ?
C24 C23 S1 114.9(3) . . ?
C24 C23 C28 119.0(4) . . ?
C28 C23 S1 126.1(3) . . ?
C25 C24 C23 121.3(4) . . ?
C26 C25 C24 120.1(4) . . ?
C25 C26 C27 119.7(4) . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 C29 117.3(3) . 3_667 ?
C28 C27 C29 121.9(3) . 3_667 ?
C23 C28 C29 123.3(3) . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C29 117.7(4) . . ?
O4 C29 C27 118.6(3) . 3_667 ?
O4 C29 C28 122.2(4) . . ?
C28 C29 C27 119.0(3) . 3_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
