# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 2076409'
loop_
_audit_author_name
_audit_author_address
'Li-cheng Song'
;Nankai University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Fe N2 Ni O7 P2 S2'
_chemical_formula_weight         1037.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1566(3)
_cell_length_b                   16.4365(4)
_cell_length_c                   28.7722(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4803.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    172.99(10)
_cell_measurement_reflns_used    6031
_cell_measurement_theta_min      3.047
_cell_measurement_theta_max      75.750

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    4.786
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      172.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16336
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         76.373
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             8397
_reflns_number_gt                7011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     0.712
_reflns_Friedel_fraction_full    0.808

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

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.2597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_chemical_absolute_configuration R
_refine_ls_number_reflns         8397
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41634(10) 0.61638(6) 0.48316(3) 0.0259(2) Uani 1 1 d . . . . .
Ni1 Ni 0.35136(10) 0.47189(6) 0.25069(3) 0.0233(2) Uani 1 1 d . . . . .
S2 S 0.26912(15) 0.59677(9) 0.25346(5) 0.0273(3) Uani 1 1 d . . . . .
S1 S 0.39279(16) 0.47181(9) 0.32618(5) 0.0279(3) Uani 1 1 d . . . . .
P1 P 0.29945(16) 0.47763(10) 0.17816(5) 0.0242(3) Uani 1 1 d . . . . .
P2 P 0.45779(16) 0.36185(10) 0.23489(5) 0.0253(3) Uani 1 1 d . . . . .
O16 O 0.0442(4) 0.6000(3) 0.39957(15) 0.0352(10) Uani 1 1 d . . . . .
O12 O -0.0569(4) 0.6973(3) 0.35800(16) 0.0363(11) Uani 1 1 d . . . . .
O17 O 0.2348(5) 0.7610(3) 0.40451(16) 0.0387(11) Uani 1 1 d . . . . .
O32 O 0.3618(5) 0.3762(3) 0.46484(16) 0.0409(12) Uani 1 1 d . . . . .
O27 O 0.0892(6) 0.3166(3) 0.43924(17) 0.0457(13) Uani 1 1 d . . . . .
N1 N 0.2275(5) 0.4523(3) 0.42011(17) 0.0260(11) Uani 1 1 d . . . . .
H1 H 0.183767 0.496906 0.417482 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2824(5) 0.6535(3) 0.35923(16) 0.0256(11) Uani 1 1 d . . . . .
H2 H 0.339596 0.617985 0.350567 0.031 Uiso 1 1 calc R U . . .
O31 O 0.1700(6) 0.2493(3) 0.3787(2) 0.0574(16) Uani 1 1 d . . . . .
C11 C 0.0458(6) 0.6503(4) 0.3687(2) 0.0283(14) Uani 1 1 d . . . . .
C8 C 0.3077(6) 0.7036(4) 0.3960(2) 0.0246(13) Uani 1 1 d . . . . .
C10 C 0.1579(6) 0.6608(4) 0.3349(2) 0.0264(13) Uani 1 1 d . . . . .
H10 H 0.152058 0.714443 0.320242 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1239(6) 0.4808(4) 0.16560(18) 0.0268(14) Uani 1 1 d . . . . .
C38 C 0.4165(7) 0.1939(4) 0.2245(2) 0.0322(14) Uani 1 1 d . . . . .
H38 H 0.501719 0.192233 0.212716 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3303(7) 0.5804(4) 0.1006(2) 0.0314(15) Uani 1 1 d . . . . .
H60 H 0.254556 0.556642 0.088514 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4254(7) 0.6849(4) 0.4238(2) 0.0307(14) Uani 1 1 d . . . . .
C26 C 0.1604(7) 0.3108(4) 0.4008(2) 0.0332(15) Uani 1 1 d . . . . .
C48 C 0.0605(7) 0.5543(4) 0.1568(2) 0.0319(15) Uani 1 1 d . . . . .
H48 H 0.107617 0.602741 0.158128 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1432(6) 0.5946(4) 0.2981(2) 0.0267(13) Uani 1 1 d . . . . .
H14A H 0.057723 0.600339 0.283376 0.032 Uiso 1 1 calc R U . . .
H14B H 0.145280 0.541912 0.313249 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3641(6) 0.2674(4) 0.2400(2) 0.0270(13) Uani 1 1 d . . . . .
C22 C 0.4122(7) 0.5174(4) 0.5259(2) 0.0353(15) Uani 1 1 d . . . . .
H22 H 0.480903 0.481041 0.530876 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2164(6) 0.3914(4) 0.3838(2) 0.0274(13) Uani 1 1 d . . . . .
H25 H 0.152988 0.412770 0.361289 0.033 Uiso 1 1 calc R U . . .
C44 C 0.0498(7) 0.4093(4) 0.1664(2) 0.0310(14) Uani 1 1 d . . . . .
H44 H 0.089109 0.360006 0.174087 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3134(6) 0.5101(4) 0.4913(2) 0.0263(14) Uani 1 1 d . . . . .
C40 C 0.4932(6) 0.3644(4) 0.1716(2) 0.0299(14) Uani 1 1 d . . . . .
H40A H 0.559611 0.405044 0.164668 0.036 Uiso 1 1 calc R U . . .
H40B H 0.524373 0.311812 0.160982 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2278(6) 0.5788(4) 0.4952(2) 0.0274(14) Uani 1 1 d . . . . .
H19 H 0.155228 0.589649 0.476450 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3041(6) 0.4413(4) 0.4577(2) 0.0277(14) Uani 1 1 d . . . . .
C49 C 0.6155(6) 0.3455(4) 0.2631(2) 0.0278(13) Uani 1 1 d . . . . .
O61 O 0.7883(7) 0.4567(4) 0.4845(3) 0.0727(19) Uani 1 1 d . . . . .
C29 C 0.3456(7) 0.3789(4) 0.3572(2) 0.0320(15) Uani 1 1 d . . . . .
H29A H 0.335048 0.334787 0.335072 0.038 Uiso 1 1 calc R U . . .
H29B H 0.414827 0.363923 0.378746 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3886(8) 0.5899(4) 0.5516(2) 0.0387(17) Uani 1 1 d . . . . .
H21 H 0.438572 0.609486 0.576264 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3762(6) 0.5579(4) 0.1446(2) 0.0255(13) Uani 1 1 d . . . . .
C41 C 0.3631(7) 0.3860(4) 0.1485(2) 0.0306(14) Uani 1 1 d . . . . .
H41A H 0.301132 0.341383 0.151586 0.037 Uiso 1 1 calc R U . . .
H41B H 0.376355 0.396875 0.115714 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6039(6) 0.6220(5) 0.4583(2) 0.0358(16) Uani 1 1 d . . . . .
H6 H 0.670907 0.585045 0.464549 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3984(8) 0.6385(4) 0.0750(2) 0.0380(16) Uani 1 1 d . . . . .
H59 H 0.367414 0.653644 0.045824 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4915(6) 0.5929(4) 0.1616(2) 0.0320(15) Uani 1 1 d . . . . .
H56 H 0.523170 0.577867 0.190703 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3431(7) 0.1244(4) 0.2265(2) 0.0374(16) Uani 1 1 d . . . . .
H37 H 0.378914 0.075547 0.216218 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1621(7) 0.1985(4) 0.2585(2) 0.0372(16) Uani 1 1 d . . . . .
H35 H 0.076440 0.199740 0.269956 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2728(7) 0.6269(4) 0.5322(2) 0.0369(16) Uani 1 1 d . . . . .
H20 H 0.233998 0.674874 0.542575 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6332(8) 0.2866(4) 0.2970(2) 0.0373(16) Uani 1 1 d . . . . .
H54 H 0.563435 0.252716 0.304987 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2152(7) 0.1261(4) 0.2437(3) 0.0394(16) Uani 1 1 d . . . . .
H36 H 0.165913 0.078488 0.245206 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5106(8) 0.6738(5) 0.0922(3) 0.0438(19) Uani 1 1 d . . . . .
H58 H 0.554173 0.713359 0.074943 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8560(8) 0.3268(5) 0.3076(3) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.936784 0.320151 0.322298 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2352(6) 0.2695(4) 0.2566(2) 0.0325(14) Uani 1 1 d . . . . .
H34 H 0.198395 0.318494 0.266292 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5122(6) 0.6174(4) 0.4210(2) 0.0306(14) Uani 1 1 d . . . . .
H7 H 0.509673 0.576948 0.398403 0.037 Uiso 1 1 calc R U . . .
C57 C 0.5594(7) 0.6503(4) 0.1354(2) 0.0380(16) Uani 1 1 d . . . . .
H57 H 0.637110 0.672899 0.146632 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0723(8) 0.5556(5) 0.1460(2) 0.0387(16) Uani 1 1 d . . . . .
H47 H -0.113527 0.604718 0.139095 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4649(7) 0.7314(4) 0.4633(2) 0.0329(15) Uani 1 1 d . . . . .
H4 H 0.425055 0.779122 0.473488 0.040 Uiso 1 1 calc R U . . .
C45 C -0.0828(8) 0.4124(5) 0.1555(2) 0.0411(17) Uani 1 1 d . . . . .
H45 H -0.131476 0.364491 0.155123 0.049 Uiso 1 1 calc R U . . .
C46 C -0.1437(7) 0.4839(5) 0.1454(2) 0.0432(18) Uani 1 1 d . . . . .
H46 H -0.232895 0.484647 0.138083 0.052 Uiso 1 1 calc R U . . .
C13 C -0.1736(8) 0.6820(5) 0.3859(3) 0.050(2) Uani 1 1 d . . . . .
H13A H -0.248496 0.707150 0.371511 0.075 Uiso 1 1 calc R U . . .
H13B H -0.161264 0.704398 0.416434 0.075 Uiso 1 1 calc R U . . .
H13C H -0.188000 0.624448 0.388263 0.075 Uiso 1 1 calc R U . . .
C5 C 0.5743(7) 0.6934(4) 0.4843(3) 0.0400(16) Uani 1 1 d . . . . .
H5 H 0.619077 0.711715 0.510536 0.048 Uiso 1 1 calc R U . . .
C53 C 0.7527(8) 0.2776(5) 0.3191(3) 0.0455(19) Uani 1 1 d . . . . .
H53 H 0.763029 0.237963 0.341830 0.055 Uiso 1 1 calc R U . . .
C51 C 0.8412(8) 0.3863(6) 0.2743(3) 0.053(2) Uani 1 1 d . . . . .
H51 H 0.911836 0.419642 0.266496 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7198(7) 0.3964(5) 0.2522(3) 0.0442(17) Uani 1 1 d . . . . .
H50 H 0.708927 0.437288 0.230255 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0300(10) 0.2403(6) 0.4554(3) 0.064(3) Uani 1 1 d . . . . .
H28A H -0.024599 0.218076 0.431237 0.096 Uiso 1 1 calc R U . . .
H28B H -0.022543 0.250573 0.482457 0.096 Uiso 1 1 calc R U . . .
H28C H 0.098335 0.202140 0.462901 0.096 Uiso 1 1 calc R U . . .
C62 C 0.8991(11) 0.4972(8) 0.4986(4) 0.081(3) Uani 1 1 d . . . . .
H62A H 0.918485 0.540347 0.476572 0.098 Uiso 1 1 calc R U . . .
H62B H 0.973037 0.459910 0.498715 0.098 Uiso 1 1 calc R U . . .
C63 C 0.8834(10) 0.5322(6) 0.5448(3) 0.064(2) Uani 1 1 d . . . . .
H63A H 0.805218 0.565007 0.545638 0.096 Uiso 1 1 calc R U . . .
H63B H 0.958509 0.565402 0.552006 0.096 Uiso 1 1 calc R U . . .
H63C H 0.876213 0.489290 0.567311 0.096 Uiso 1 1 calc R U . . .
C1 C 0.7896(13) 0.4284(8) 0.4380(4) 0.091(4) Uani 1 1 d . . . . .
H1A H 0.802534 0.474276 0.417262 0.110 Uiso 1 1 calc R U . . .
H1B H 0.863457 0.391632 0.433885 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6746(15) 0.3884(13) 0.4257(8) 0.180(10) Uani 1 1 d . . . . .
H2A H 0.695684 0.341541 0.407204 0.269 Uiso 1 1 calc R U . . .
H2B H 0.619520 0.424486 0.408028 0.269 Uiso 1 1 calc R U . . .
H2C H 0.628890 0.371557 0.453233 0.269 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C20 2.037(7) . ?
Fe1 C21 2.037(6) . ?
Fe1 C4 2.036(7) . ?
Fe1 C6 2.037(7) . ?
Fe1 C7 2.037(6) . ?
Fe1 C22 2.039(7) . ?
Fe1 C19 2.042(6) . ?
Fe1 C5 2.044(7) . ?
Fe1 C3 2.047(7) . ?
Fe1 C18 2.049(6) . ?
Ni1 P1 2.1545(17) . ?
Ni1 P2 2.1556(18) . ?
Ni1 S1 2.2125(16) . ?
Ni1 S2 2.2174(18) . ?
S2 C14 1.812(6) . ?
S1 C29 1.832(7) . ?
P1 C55 1.811(6) . ?
P1 C43 1.820(6) . ?
P1 C41 1.848(7) . ?
P2 C49 1.816(6) . ?
P2 C33 1.827(7) . ?
P2 C40 1.856(6) . ?
O16 C11 1.213(7) . ?
O12 C11 1.334(8) . ?
O12 C13 1.453(9) . ?
O17 C8 1.224(7) . ?
O32 C23 1.236(8) . ?
O27 C26 1.325(8) . ?
O27 C28 1.467(9) . ?
N1 C23 1.345(8) . ?
N1 C25 1.451(8) . ?
N1 H1 0.8600 . ?
N2 C8 1.366(8) . ?
N2 C10 1.450(8) . ?
N2 H2 0.8600 . ?
O31 C26 1.200(8) . ?
C11 C10 1.507(9) . ?
C8 C3 1.470(9) . ?
C10 C14 1.527(8) . ?
C10 H10 0.9800 . ?
C43 C48 1.392(9) . ?
C43 C44 1.397(9) . ?
C38 C37 1.365(10) . ?
C38 C33 1.393(9) . ?
C38 H38 0.9300 . ?
C60 C59 1.390(9) . ?
C60 C55 1.400(9) . ?
C60 H60 0.9300 . ?
C3 C7 1.419(10) . ?
C3 C4 1.427(9) . ?
C26 C25 1.521(9) . ?
C48 C47 1.384(10) . ?
C48 H48 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C33 C34 1.394(9) . ?
C22 C18 1.418(9) . ?
C22 C21 1.422(10) . ?
C22 H22 0.9300 . ?
C25 C29 1.534(9) . ?
C25 H25 0.9800 . ?
C44 C45 1.383(11) . ?
C44 H44 0.9300 . ?
C18 C19 1.429(9) . ?
C18 C23 1.492(9) . ?
C40 C41 1.522(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C19 C20 1.405(9) . ?
C19 H19 0.9300 . ?
C49 C50 1.385(10) . ?
C49 C54 1.385(9) . ?
O61 C62 1.369(13) . ?
O61 C1 1.417(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C21 C20 1.437(11) . ?
C21 H21 0.9300 . ?
C55 C56 1.393(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C6 C7 1.423(9) . ?
C6 C5 1.425(10) . ?
C6 H6 0.9300 . ?
C59 C58 1.371(11) . ?
C59 H59 0.9300 . ?
C56 C57 1.392(10) . ?
C56 H56 0.9300 . ?
C37 C36 1.391(10) . ?
C37 H37 0.9300 . ?
C35 C36 1.374(10) . ?
C35 C34 1.385(9) . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C54 C53 1.377(10) . ?
C54 H54 0.9300 . ?
C36 H36 0.9300 . ?
C58 C57 1.393(11) . ?
C58 H58 0.9300 . ?
C52 C53 1.366(12) . ?
C52 C51 1.376(12) . ?
C52 H52 0.9300 . ?
C34 H34 0.9300 . ?
C7 H7 0.9300 . ?
C57 H57 0.9300 . ?
C47 C46 1.384(11) . ?
C47 H47 0.9300 . ?
C4 C5 1.411(10) . ?
C4 H4 0.9300 . ?
C45 C46 1.360(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C53 H53 0.9300 . ?
C51 C50 1.396(11) . ?
C51 H51 0.9300 . ?
C50 H50 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C62 C63 1.459(14) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C1 C2 1.386(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Fe1 C21 41.3(3) . . ?
C20 Fe1 C4 106.8(3) . . ?
C21 Fe1 C4 120.3(3) . . ?
C20 Fe1 C6 155.4(3) . . ?
C21 Fe1 C6 118.6(3) . . ?
C4 Fe1 C6 68.4(3) . . ?
C20 Fe1 C7 161.8(3) . . ?
C21 Fe1 C7 156.5(3) . . ?
C4 Fe1 C7 68.3(3) . . ?
C6 Fe1 C7 40.9(2) . . ?
C20 Fe1 C22 68.6(3) . . ?
C21 Fe1 C22 40.8(3) . . ?
C4 Fe1 C22 156.2(3) . . ?
C6 Fe1 C22 105.5(3) . . ?
C7 Fe1 C22 123.1(3) . . ?
C20 Fe1 C19 40.3(3) . . ?
C21 Fe1 C19 69.0(3) . . ?
C4 Fe1 C19 123.8(3) . . ?
C6 Fe1 C19 161.9(3) . . ?
C7 Fe1 C19 126.8(3) . . ?
C22 Fe1 C19 68.7(3) . . ?
C20 Fe1 C5 119.8(3) . . ?
C21 Fe1 C5 103.0(3) . . ?
C4 Fe1 C5 40.5(3) . . ?
C6 Fe1 C5 40.9(3) . . ?
C7 Fe1 C5 68.5(3) . . ?
C22 Fe1 C5 120.0(3) . . ?
C19 Fe1 C5 157.1(3) . . ?
C20 Fe1 C3 124.3(3) . . ?
C21 Fe1 C3 158.5(3) . . ?
C4 Fe1 C3 40.9(2) . . ?
C6 Fe1 C3 68.9(3) . . ?
C7 Fe1 C3 40.6(3) . . ?
C22 Fe1 C3 160.4(3) . . ?
C19 Fe1 C3 110.5(3) . . ?
C5 Fe1 C3 68.8(3) . . ?
C20 Fe1 C18 68.2(3) . . ?
C21 Fe1 C18 68.7(3) . . ?
C4 Fe1 C18 161.3(3) . . ?
C6 Fe1 C18 123.8(3) . . ?
C7 Fe1 C18 110.6(3) . . ?
C22 Fe1 C18 40.6(3) . . ?
C19 Fe1 C18 40.9(3) . . ?
C5 Fe1 C18 157.9(3) . . ?
C3 Fe1 C18 125.9(3) . . ?
P1 Ni1 P2 87.43(7) . . ?
P1 Ni1 S1 175.95(8) . . ?
P2 Ni1 S1 96.38(7) . . ?
P1 Ni1 S2 84.39(7) . . ?
P2 Ni1 S2 166.70(7) . . ?
S1 Ni1 S2 92.11(6) . . ?
C14 S2 Ni1 105.8(2) . . ?
C29 S1 Ni1 115.4(2) . . ?
C55 P1 C43 107.2(3) . . ?
C55 P1 C41 101.4(3) . . ?
C43 P1 C41 105.9(3) . . ?
C55 P1 Ni1 116.3(2) . . ?
C43 P1 Ni1 115.68(19) . . ?
C41 P1 Ni1 109.0(2) . . ?
C49 P2 C33 107.3(3) . . ?
C49 P2 C40 105.7(3) . . ?
C33 P2 C40 101.5(3) . . ?
C49 P2 Ni1 118.2(2) . . ?
C33 P2 Ni1 115.8(2) . . ?
C40 P2 Ni1 106.6(2) . . ?
C11 O12 C13 114.2(5) . . ?
C26 O27 C28 115.2(6) . . ?
C23 N1 C25 122.0(5) . . ?
C23 N1 H1 119.0 . . ?
C25 N1 H1 119.0 . . ?
C8 N2 C10 119.2(5) . . ?
C8 N2 H2 120.4 . . ?
C10 N2 H2 120.4 . . ?
O16 C11 O12 123.5(6) . . ?
O16 C11 C10 124.1(6) . . ?
O12 C11 C10 112.1(5) . . ?
O17 C8 N2 120.4(6) . . ?
O17 C8 C3 123.0(5) . . ?
N2 C8 C3 116.7(5) . . ?
N2 C10 C11 109.8(5) . . ?
N2 C10 C14 111.2(5) . . ?
C11 C10 C14 107.1(5) . . ?
N2 C10 H10 109.6 . . ?
C11 C10 H10 109.6 . . ?
C14 C10 H10 109.6 . . ?
C48 C43 C44 118.9(6) . . ?
C48 C43 P1 121.0(5) . . ?
C44 C43 P1 120.1(5) . . ?
C37 C38 C33 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
C59 C60 C55 119.7(6) . . ?
C59 C60 H60 120.1 . . ?
C55 C60 H60 120.1 . . ?
C7 C3 C4 106.9(6) . . ?
C7 C3 C8 129.6(6) . . ?
C4 C3 C8 123.3(6) . . ?
C7 C3 Fe1 69.3(4) . . ?
C4 C3 Fe1 69.1(4) . . ?
C8 C3 Fe1 122.2(5) . . ?
O31 C26 O27 123.2(6) . . ?
O31 C26 C25 122.2(6) . . ?
O27 C26 C25 114.2(6) . . ?
C47 C48 C43 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C10 C14 S2 114.1(5) . . ?
C10 C14 H14A 108.7 . . ?
S2 C14 H14A 108.7 . . ?
C10 C14 H14B 108.7 . . ?
S2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C38 C33 C34 119.4(6) . . ?
C38 C33 P2 120.8(5) . . ?
C34 C33 P2 119.7(5) . . ?
C18 C22 C21 108.4(6) . . ?
C18 C22 Fe1 70.1(4) . . ?
C21 C22 Fe1 69.5(4) . . ?
C18 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 126.2 . . ?
N1 C25 C26 113.5(5) . . ?
N1 C25 C29 112.7(5) . . ?
C26 C25 C29 111.4(5) . . ?
N1 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
C29 C25 H25 106.2 . . ?
C45 C44 C43 119.3(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C22 C18 C19 108.0(6) . . ?
C22 C18 C23 124.3(6) . . ?
C19 C18 C23 127.7(6) . . ?
C22 C18 Fe1 69.3(4) . . ?
C19 C18 Fe1 69.3(3) . . ?
C23 C18 Fe1 127.2(4) . . ?
C41 C40 P2 105.4(4) . . ?
C41 C40 H40A 110.7 . . ?
P2 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
P2 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C20 C19 C18 107.8(6) . . ?
C20 C19 Fe1 69.7(4) . . ?
C18 C19 Fe1 69.8(4) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe1 C19 H19 126.0 . . ?
O32 C23 N1 121.6(6) . . ?
O32 C23 C18 121.3(6) . . ?
N1 C23 C18 117.1(6) . . ?
C50 C49 C54 118.8(6) . . ?
C50 C49 P2 118.9(5) . . ?
C54 C49 P2 122.2(5) . . ?
C62 O61 C1 115.6(9) . . ?
C25 C29 S1 110.9(4) . . ?
C25 C29 H29A 109.5 . . ?
S1 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C22 C21 C20 106.9(6) . . ?
C22 C21 Fe1 69.7(4) . . ?
C20 C21 Fe1 69.4(4) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
Fe1 C21 H21 126.0 . . ?
C56 C55 C60 119.2(6) . . ?
C56 C55 P1 118.4(5) . . ?
C60 C55 P1 122.1(5) . . ?
C40 C41 P1 107.0(4) . . ?
C40 C41 H41A 110.3 . . ?
P1 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
P1 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C7 C6 C5 107.6(6) . . ?
C7 C6 Fe1 69.6(4) . . ?
C5 C6 Fe1 69.8(4) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
Fe1 C6 H6 126.0 . . ?
C58 C59 C60 120.9(7) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C56 C57 120.4(6) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C19 C20 C21 108.8(6) . . ?
C19 C20 Fe1 70.0(4) . . ?
C21 C20 Fe1 69.3(4) . . ?
C19 C20 H20 125.6 . . ?
C21 C20 H20 125.6 . . ?
Fe1 C20 H20 126.6 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C35 C36 C37 119.7(7) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C59 C58 C57 120.1(6) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C3 C7 C6 108.8(6) . . ?
C3 C7 Fe1 70.0(4) . . ?
C6 C7 Fe1 69.5(4) . . ?
C3 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe1 C7 H7 126.4 . . ?
C58 C57 C56 119.7(7) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C5 C4 C3 109.0(6) . . ?
C5 C4 Fe1 70.1(4) . . ?
C3 C4 Fe1 70.0(4) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
Fe1 C4 H4 126.1 . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
O12 C13 H13A 109.5 . . ?
O12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 C6 107.7(6) . . ?
C4 C5 Fe1 69.5(4) . . ?
C6 C5 Fe1 69.3(4) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 H5 126.1 . . ?
Fe1 C5 H5 126.7 . . ?
C52 C53 C54 120.1(7) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C52 C51 C50 119.8(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C49 C50 C51 120.1(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O61 C62 C63 111.9(9) . . ?
O61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
O61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2 C1 O61 112.9(12) . . ?
C2 C1 H1A 109.0 . . ?
O61 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
O61 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O16 0.86 2.27 3.116(7) 168.2 . yes

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_compound-5
_database_code_depnum_ccdc_archive 'CCDC 2076411'
loop_
_audit_author_name
_audit_author_address
'Li-cheng Song'
;Nankai University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H63 Fe N3 Ni O8 P2 S2'
_chemical_formula_weight         1146.71

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.39090(10)
_cell_length_b                   21.4750(3)
_cell_length_c                   24.2775(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5417.39(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133.9(7)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      3.3010
_cell_measurement_theta_max      28.1550

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133.9(7)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_reflns_number            27690
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.152
_diffrn_reflns_theta_max         29.204
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12521
_reflns_number_gt                10891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.809
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.6122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_chemical_absolute_configuration R
_refine_ls_number_reflns         12521
_refine_ls_number_parameters     664
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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 0.75004(5) 0.32059(2) 0.79316(2) 0.01263(10) Uani 1 1 d . . . . .
Fe1 Fe 0.69677(5) 0.31909(2) 0.54401(2) 0.01542(12) Uani 1 1 d . . . . .
P1 P 0.59284(10) 0.34980(4) 0.84665(4) 0.01335(19) Uani 1 1 d . . . . .
P2 P 0.63222(9) 0.24027(4) 0.80586(4) 0.0134(2) Uani 1 1 d . U . . .
S1 S 0.84175(9) 0.41292(4) 0.79308(4) 0.0182(2) Uani 1 1 d . . . . .
S2 S 0.90393(10) 0.27807(4) 0.74573(4) 0.0170(2) Uani 1 1 d . . . . .
N1 N 0.9460(3) 0.22355(13) 0.62609(11) 0.0152(7) Uani 1 1 d . . . . .
H1 H 0.990527 0.256438 0.619332 0.018 Uiso 1 1 calc R U . . .
N2 N 0.8537(3) 0.39548(14) 0.66770(12) 0.0178(7) Uani 1 1 d . . . . .
H2 H 0.823923 0.362273 0.682830 0.021 Uiso 1 1 calc R U . . .
N3 N 0.5283(3) 0.27697(13) 0.84879(11) 0.0149(6) Uani 1 1 d . . . . .
O1 O 0.9447(3) 0.07615(12) 0.68967(11) 0.0254(6) Uani 1 1 d . . . . .
O2 O 1.0672(3) 0.10960(11) 0.61933(10) 0.0207(6) Uani 1 1 d . . . . .
O3 O 1.0828(3) 0.34450(12) 0.63426(10) 0.0268(7) Uani 1 1 d . . . . .
O4 O 1.1923(3) 0.42623(12) 0.66643(11) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.7942(3) 0.15647(12) 0.59736(10) 0.0239(6) Uani 1 1 d . . . . .
O6 O 0.5827(3) 0.08710(16) 0.55284(13) 0.0421(8) Uani 1 1 d . . . . .
H6 H 0.630998 0.110497 0.569726 0.063 Uiso 1 1 calc R U . . .
O7 O 0.8201(3) 0.47102(12) 0.60416(10) 0.0273(7) Uani 1 1 d . . . . .
O8 O 0.6454(3) 0.55687(16) 0.65457(13) 0.0500(9) Uani 1 1 d . . . . .
H8 H 0.690165 0.538784 0.631821 0.075 Uiso 1 1 calc R U . . .
C1 C -0.0119(4) 0.3873(2) 0.9560(2) 0.0413(12) Uani 1 1 d . . . . .
H1A H -0.068306 0.394270 0.925314 0.062 Uiso 1 1 calc R U . . .
H1B H 0.016643 0.426568 0.970386 0.062 Uiso 1 1 calc R U . . .
H1C H -0.057041 0.364810 0.984198 0.062 Uiso 1 1 calc R U . . .
C2 C 0.1035(4) 0.34970(19) 0.93726(17) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.2082(4) 0.34009(18) 0.97194(16) 0.0251(9) Uani 1 1 d . . . . .
H3 H 0.206347 0.356450 1.007405 0.030 Uiso 1 1 calc R U . . .
C4 C 0.1079(4) 0.3233(2) 0.88462(16) 0.0273(9) Uani 1 1 d . . . . .
H4 H 0.038339 0.328460 0.860931 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3148(4) 0.30689(17) 0.95500(15) 0.0218(8) Uani 1 1 d . . . . .
H5 H 0.383940 0.301667 0.978888 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2133(4) 0.28983(18) 0.86730(15) 0.0235(9) Uani 1 1 d . . . . .
H6A H 0.214039 0.272847 0.832058 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3196(4) 0.28094(16) 0.90201(14) 0.0185(8) Uani 1 1 d . . . . .
C8 C 0.4338(4) 0.24334(17) 0.88400(15) 0.0219(9) Uani 1 1 d . . . . .
H8A H 0.478052 0.228336 0.916570 0.026 Uiso 1 1 calc R U . . .
H8B H 0.403026 0.207236 0.863917 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6580(4) 0.32780(17) 0.95583(14) 0.0197(8) Uani 1 1 d . . . . .
H9 H 0.665294 0.286286 0.945397 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6813(4) 0.34527(19) 1.01004(15) 0.0238(9) Uani 1 1 d . . . . .
H10 H 0.701112 0.315064 1.036144 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6753(4) 0.40690(19) 1.02544(15) 0.0239(9) Uani 1 1 d . . . . .
H11 H 0.691745 0.418187 1.061744 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6447(4) 0.45211(18) 0.98690(15) 0.0241(9) Uani 1 1 d . . . . .
H12 H 0.642627 0.493779 0.997303 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6172(4) 0.43565(17) 0.93276(15) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.594744 0.465975 0.907150 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6236(3) 0.37279(16) 0.91721(14) 0.0139(7) Uani 1 1 d . . . . .
C15 C 0.3700(4) 0.42485(17) 0.84908(15) 0.0202(8) Uani 1 1 d . . . . .
H15 H 0.351986 0.407182 0.883198 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2870(4) 0.46877(17) 0.82724(16) 0.0237(9) Uani 1 1 d . . . . .
H16 H 0.212418 0.479572 0.846120 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3154(4) 0.49677(17) 0.77703(16) 0.0234(9) Uani 1 1 d . . . . .
H17 H 0.259606 0.526179 0.762157 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4263(4) 0.48075(18) 0.74944(16) 0.0248(9) Uani 1 1 d . . . . .
H18 H 0.446532 0.500514 0.716480 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5077(4) 0.43572(18) 0.77013(15) 0.0207(9) Uani 1 1 d . . . . .
H19 H 0.581164 0.424513 0.750597 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4800(4) 0.40681(17) 0.82056(14) 0.0167(8) Uani 1 1 d . . . . .
C21 C 0.8255(5) 0.0812(2) 0.90095(17) 0.0409(13) Uani 1 1 d . . . . .
H21 H 0.867379 0.048902 0.919140 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7018(5) 0.0726(2) 0.88186(17) 0.0392(12) Uani 1 1 d . . . . .
H22 H 0.659293 0.035253 0.888496 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6406(4) 0.11987(17) 0.85264(15) 0.0239(9) Uani 1 1 d . . . . .
H23 H 0.557348 0.114043 0.839614 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8877(5) 0.1374(2) 0.89327(16) 0.0344(11) Uani 1 1 d . . . . .
H24 H 0.969602 0.143555 0.907772 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8280(4) 0.18453(19) 0.86395(14) 0.0218(8) Uani 1 1 d . . . . .
H25 H 0.870586 0.222073 0.858260 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7044(4) 0.17608(17) 0.84290(13) 0.0166(8) Uani 1 1 d . . . . .
C27 C 0.5307(4) 0.20759(16) 0.75215(14) 0.0163(8) Uani 1 1 d . U . . .
C28 C 0.4248(4) 0.24239(18) 0.73502(15) 0.0231(9) Uani 1 1 d . U . . .
H28 H 0.405837 0.279891 0.752361 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3476(4) 0.2215(2) 0.69228(15) 0.0291(10) Uani 1 1 d . . . . .
H29 H 0.276753 0.244710 0.681150 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3764(4) 0.16583(19) 0.66621(15) 0.0288(10) Uani 1 1 d . . . . .
H30 H 0.324033 0.151643 0.637794 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4816(4) 0.1314(2) 0.68190(15) 0.0265(10) Uani 1 1 d . . . . .
H31 H 0.501235 0.094527 0.663685 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5585(4) 0.15187(17) 0.72509(14) 0.0200(8) Uani 1 1 d . . . . .
H32 H 0.628994 0.128247 0.736040 0.024 Uiso 1 1 calc R U . . .
C33 C 1.0961(5) 0.04529(18) 0.60597(17) 0.0330(11) Uani 1 1 d . . . . .
H33A H 1.155785 0.043934 0.575828 0.049 Uiso 1 1 calc R U . . .
H33B H 1.018210 0.024175 0.595753 0.049 Uiso 1 1 calc R U . . .
H33C H 1.133306 0.025197 0.637492 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9878(4) 0.11753(17) 0.66265(14) 0.0160(8) Uani 1 1 d . . . . .
C35 C 0.9727(3) 0.18716(16) 0.67543(13) 0.0139(7) Uani 1 1 d . . . . .
H35 H 1.056130 0.201442 0.689360 0.017 Uiso 1 1 calc R U . . .
C36 C 0.8757(4) 0.19909(16) 0.72089(14) 0.0174(8) Uani 1 1 d . . . . .
H36A H 0.887137 0.169327 0.750547 0.021 Uiso 1 1 calc R U . . .
H36B H 0.788735 0.195145 0.706793 0.021 Uiso 1 1 calc R U . . .
C37 C 0.8522(4) 0.20613(17) 0.59090(14) 0.0171(8) Uani 1 1 d . . . . .
C38 C 0.7272(4) 0.23701(18) 0.50397(14) 0.0205(9) Uani 1 1 d . . . . .
H38 H 0.671349 0.203180 0.503458 0.025 Uiso 1 1 calc R U . . .
C39 C 0.7286(4) 0.28671(18) 0.46565(14) 0.0244(9) Uani 1 1 d . . . . .
H39 H 0.674114 0.291113 0.435519 0.029 Uiso 1 1 calc R U . . .
C40 C 0.8281(4) 0.32878(19) 0.48129(14) 0.0215(9) Uani 1 1 d . . . . .
H40 H 0.849861 0.365381 0.463052 0.026 Uiso 1 1 calc R U . . .
C41 C 0.8884(4) 0.30534(16) 0.52941(13) 0.0161(8) Uani 1 1 d . . . . .
H41 H 0.955920 0.323968 0.548387 0.019 Uiso 1 1 calc R U . . .
C42 C 0.8267(3) 0.24784(16) 0.54363(14) 0.0157(8) Uani 1 1 d . . . . .
C43 C 0.5260(4) 0.30927(19) 0.58513(15) 0.0227(9) Uani 1 1 d . . . . .
H43 H 0.476457 0.273283 0.587241 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5155(4) 0.35663(18) 0.54417(16) 0.0241(9) Uani 1 1 d . . . . .
H44 H 0.457517 0.356827 0.514979 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6084(4) 0.40343(18) 0.55547(14) 0.0221(9) Uani 1 1 d . . . . .
H45 H 0.621964 0.439546 0.535150 0.026 Uiso 1 1 calc R U . . .
C46 C 0.6774(4) 0.38494(17) 0.60378(14) 0.0165(8) Uani 1 1 d . . . . .
C47 C 0.6255(4) 0.32677(17) 0.62211(14) 0.0186(8) Uani 1 1 d . . . . .
H47 H 0.652227 0.304379 0.652839 0.022 Uiso 1 1 calc R U . . .
C48 C 0.7900(4) 0.42059(16) 0.62528(14) 0.0165(8) Uani 1 1 d . . . . .
C49 C 0.9710(4) 0.42239(17) 0.68883(14) 0.0170(8) Uani 1 1 d . . . . .
H49 H 0.970427 0.467025 0.680439 0.020 Uiso 1 1 calc R U . . .
C50 C 0.9892(4) 0.41444(17) 0.75236(14) 0.0181(8) Uani 1 1 d . . . . .
H50A H 1.042621 0.448307 0.765611 0.022 Uiso 1 1 calc R U . . .
H50B H 1.035667 0.375968 0.758890 0.022 Uiso 1 1 calc R U . . .
C51 C 1.0848(4) 0.39318(17) 0.65971(14) 0.0180(8) Uani 1 1 d . . . . .
C52 C 1.3075(4) 0.3985(2) 0.64275(17) 0.0308(10) Uani 1 1 d . . . . .
H52A H 1.292933 0.389677 0.604490 0.046 Uiso 1 1 calc R U . . .
H52B H 1.327269 0.360515 0.661833 0.046 Uiso 1 1 calc R U . . .
H52C H 1.378231 0.426948 0.646322 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8356(5) 0.6054(3) 0.6945(2) 0.0587(15) Uani 1 1 d . . . . .
H53A H 0.891089 0.584454 0.668874 0.088 Uiso 1 1 calc R U . . .
H53B H 0.880379 0.611553 0.728658 0.088 Uiso 1 1 calc R U . . .
H53C H 0.810788 0.645048 0.679620 0.088 Uiso 1 1 calc R U . . .
C54 C 0.7190(5) 0.5670(3) 0.70428(18) 0.0498(14) Uani 1 1 d . . . . .
H54A H 0.744690 0.527078 0.719369 0.060 Uiso 1 1 calc R U . . .
H54B H 0.665040 0.587602 0.731316 0.060 Uiso 1 1 calc R U . . .
C55 C 0.6476(5) 0.0632(2) 0.50549(18) 0.0381(12) Uani 1 1 d . . . . .
H55A H 0.679311 0.097778 0.483637 0.046 Uiso 1 1 calc R U . . .
H55B H 0.586687 0.040166 0.483112 0.046 Uiso 1 1 calc R U . . .
C56 C 0.7579(5) 0.0215(2) 0.51998(19) 0.0473(13) Uani 1 1 d . . . . .
H56A H 0.801357 0.008879 0.486928 0.071 Uiso 1 1 calc R U . . .
H56B H 0.726214 -0.014576 0.538936 0.071 Uiso 1 1 calc R U . . .
H56C H 0.816882 0.043556 0.543360 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1376(10) . ?
Ni1 S2 2.1718(10) . ?
Ni1 P1 2.1790(10) . ?
Ni1 S1 2.1999(10) . ?
Fe1 C46 2.036(3) . ?
Fe1 C38 2.038(4) . ?
Fe1 C42 2.040(3) . ?
Fe1 C47 2.042(3) . ?
Fe1 C41 2.044(4) . ?
Fe1 C43 2.047(4) . ?
Fe1 C44 2.049(4) . ?
Fe1 C45 2.050(4) . ?
Fe1 C39 2.053(3) . ?
Fe1 C40 2.055(4) . ?
P1 N3 1.703(3) . ?
P1 C20 1.809(4) . ?
P1 C14 1.811(3) . ?
P2 N3 1.695(3) . ?
P2 C26 1.809(4) . ?
P2 C27 1.818(4) . ?
S1 C50 1.824(4) . ?
S2 C36 1.824(3) . ?
N1 C37 1.349(5) . ?
N1 C35 1.457(4) . ?
N1 H1 0.8600 . ?
N2 C48 1.338(4) . ?
N2 C49 1.443(5) . ?
N2 H2 0.8600 . ?
N3 C8 1.489(5) . ?
O1 C34 1.192(4) . ?
O2 C34 1.347(4) . ?
O2 C33 1.450(4) . ?
O3 C51 1.214(4) . ?
O4 C51 1.334(4) . ?
O4 C52 1.455(5) . ?
O5 C37 1.235(4) . ?
O6 C55 1.428(5) . ?
O6 H6 0.8200 . ?
O7 C48 1.239(4) . ?
O8 C54 1.446(5) . ?
O8 H8 0.8200 . ?
C1 C2 1.515(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.392(6) . ?
C2 C4 1.399(5) . ?
C3 C5 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C7 1.403(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.500(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.390(5) . ?
C9 C14 1.393(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.383(5) . ?
C15 C20 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.378(7) . ?
C21 C24 1.382(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C23 C26 1.397(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9300 . ?
C27 C28 1.393(5) . ?
C27 C32 1.395(5) . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.535(5) . ?
C35 C36 1.516(5) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.480(5) . ?
C38 C39 1.416(5) . ?
C38 C42 1.431(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.418(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.434(5) . ?
C41 H41 0.9300 . ?
C43 C47 1.420(5) . ?
C43 C44 1.427(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.421(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.431(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.431(5) . ?
C46 C48 1.492(5) . ?
C47 H47 0.9300 . ?
C49 C51 1.514(5) . ?
C49 C50 1.563(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.484(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.496(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 S2 99.14(4) . . ?
P2 Ni1 P1 73.56(4) . . ?
S2 Ni1 P1 171.48(4) . . ?
P2 Ni1 S1 167.30(4) . . ?
S2 Ni1 S1 93.41(4) . . ?
P1 Ni1 S1 93.77(4) . . ?
C46 Fe1 C38 162.96(14) . . ?
C46 Fe1 C42 126.13(14) . . ?
C38 Fe1 C42 41.09(14) . . ?
C46 Fe1 C47 41.10(14) . . ?
C38 Fe1 C47 124.68(15) . . ?
C42 Fe1 C47 107.74(15) . . ?
C46 Fe1 C41 108.69(15) . . ?
C38 Fe1 C41 68.96(15) . . ?
C42 Fe1 C41 41.10(14) . . ?
C47 Fe1 C41 121.74(14) . . ?
C46 Fe1 C43 68.79(15) . . ?
C38 Fe1 C43 106.15(16) . . ?
C42 Fe1 C43 119.89(15) . . ?
C47 Fe1 C43 40.63(14) . . ?
C41 Fe1 C43 156.10(15) . . ?
C46 Fe1 C44 68.56(15) . . ?
C38 Fe1 C44 118.94(16) . . ?
C42 Fe1 C44 154.58(15) . . ?
C47 Fe1 C44 68.47(15) . . ?
C41 Fe1 C44 162.32(15) . . ?
C43 Fe1 C44 40.77(15) . . ?
C46 Fe1 C45 40.99(14) . . ?
C38 Fe1 C45 153.99(15) . . ?
C42 Fe1 C45 163.67(15) . . ?
C47 Fe1 C45 68.91(15) . . ?
C41 Fe1 C45 125.99(16) . . ?
C43 Fe1 C45 68.69(16) . . ?
C44 Fe1 C45 40.56(15) . . ?
C46 Fe1 C39 155.77(15) . . ?
C38 Fe1 C39 40.50(14) . . ?
C42 Fe1 C39 68.59(14) . . ?
C47 Fe1 C39 161.16(16) . . ?
C41 Fe1 C39 68.48(15) . . ?
C43 Fe1 C39 123.85(16) . . ?
C44 Fe1 C39 106.46(16) . . ?
C45 Fe1 C39 119.84(15) . . ?
C46 Fe1 C40 121.56(15) . . ?
C38 Fe1 C40 68.35(16) . . ?
C42 Fe1 C40 68.49(15) . . ?
C47 Fe1 C40 156.99(15) . . ?
C41 Fe1 C40 40.46(13) . . ?
C43 Fe1 C40 161.34(15) . . ?
C44 Fe1 C40 124.90(16) . . ?
C45 Fe1 C40 107.97(16) . . ?
C39 Fe1 C40 40.58(15) . . ?
N3 P1 C20 112.14(17) . . ?
N3 P1 C14 106.92(15) . . ?
C20 P1 C14 105.12(16) . . ?
N3 P1 Ni1 92.81(10) . . ?
C20 P1 Ni1 118.15(12) . . ?
C14 P1 Ni1 120.67(12) . . ?
N3 P2 C26 108.24(15) . . ?
N3 P2 C27 104.51(16) . . ?
C26 P2 C27 107.64(16) . . ?
N3 P2 Ni1 94.50(11) . . ?
C26 P2 Ni1 116.68(13) . . ?
C27 P2 Ni1 122.71(12) . . ?
C50 S1 Ni1 112.36(12) . . ?
C36 S2 Ni1 116.61(13) . . ?
C37 N1 C35 120.6(3) . . ?
C37 N1 H1 119.7 . . ?
C35 N1 H1 119.7 . . ?
C48 N2 C49 122.1(3) . . ?
C48 N2 H2 119.0 . . ?
C49 N2 H2 119.0 . . ?
C8 N3 P2 123.2(2) . . ?
C8 N3 P1 136.3(2) . . ?
P2 N3 P1 99.05(16) . . ?
C34 O2 C33 114.9(3) . . ?
C51 O4 C52 115.0(3) . . ?
C55 O6 H6 109.5 . . ?
C54 O8 H8 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C4 117.8(4) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C2 C1 121.1(4) . . ?
C5 C3 C2 121.6(4) . . ?
C5 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C6 C4 C2 121.1(4) . . ?
C6 C4 H4 119.4 . . ?
C2 C4 H4 119.4 . . ?
C3 C5 C7 120.5(4) . . ?
C3 C5 H5 119.8 . . ?
C7 C5 H5 119.8 . . ?
C4 C6 C7 121.0(3) . . ?
C4 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C5 118.0(4) . . ?
C6 C7 C8 121.4(3) . . ?
C5 C7 C8 120.6(4) . . ?
N3 C8 C7 115.3(3) . . ?
N3 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
N3 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C14 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C14 C9 H9 120.2 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 P1 119.5(3) . . ?
C13 C14 P1 120.6(3) . . ?
C16 C15 C20 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C20 C15 H15 119.6 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.7(3) . . ?
C15 C20 P1 123.1(3) . . ?
C19 C20 P1 118.2(3) . . ?
C22 C21 C24 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C24 C21 H21 119.8 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C26 C23 H23 120.0 . . ?
C21 C24 C25 119.9(4) . . ?
C21 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C23 119.2(4) . . ?
C25 C26 P2 117.7(3) . . ?
C23 C26 P2 123.1(3) . . ?
C28 C27 C32 118.9(3) . . ?
C28 C27 P2 117.7(3) . . ?
C32 C27 P2 123.3(3) . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 O2 124.4(3) . . ?
O1 C34 C35 125.2(3) . . ?
O2 C34 C35 110.1(3) . . ?
N1 C35 C36 112.4(3) . . ?
N1 C35 C34 112.1(3) . . ?
C36 C35 C34 112.3(3) . . ?
N1 C35 H35 106.5 . . ?
C36 C35 H35 106.5 . . ?
C34 C35 H35 106.5 . . ?
C35 C36 S2 106.9(2) . . ?
C35 C36 H36A 110.3 . . ?
S2 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
S2 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O5 C37 N1 120.8(3) . . ?
O5 C37 C42 122.2(3) . . ?
N1 C37 C42 116.9(3) . . ?
C39 C38 C42 108.2(3) . . ?
C39 C38 Fe1 70.3(2) . . ?
C42 C38 Fe1 69.55(19) . . ?
C39 C38 H38 125.9 . . ?
C42 C38 H38 125.9 . . ?
Fe1 C38 H38 125.8 . . ?
C38 C39 C40 108.1(3) . . ?
C38 C39 Fe1 69.2(2) . . ?
C40 C39 Fe1 69.8(2) . . ?
C38 C39 H39 126.0 . . ?
C40 C39 H39 126.0 . . ?
Fe1 C39 H39 126.6 . . ?
C41 C40 C39 108.4(3) . . ?
C41 C40 Fe1 69.3(2) . . ?
C39 C40 Fe1 69.6(2) . . ?
C41 C40 H40 125.8 . . ?
C39 C40 H40 125.8 . . ?
Fe1 C40 H40 126.8 . . ?
C40 C41 C42 107.9(3) . . ?
C40 C41 Fe1 70.2(2) . . ?
C42 C41 Fe1 69.3(2) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
Fe1 C41 H41 126.0 . . ?
C38 C42 C41 107.5(3) . . ?
C38 C42 C37 123.6(3) . . ?
C41 C42 C37 128.9(3) . . ?
C38 C42 Fe1 69.4(2) . . ?
C41 C42 Fe1 69.6(2) . . ?
C37 C42 Fe1 124.7(2) . . ?
C47 C43 C44 107.9(3) . . ?
C47 C43 Fe1 69.5(2) . . ?
C44 C43 Fe1 69.7(2) . . ?
C47 C43 H43 126.0 . . ?
C44 C43 H43 126.0 . . ?
Fe1 C43 H43 126.3 . . ?
C45 C44 C43 108.5(3) . . ?
C45 C44 Fe1 69.7(2) . . ?
C43 C44 Fe1 69.5(2) . . ?
C45 C44 H44 125.7 . . ?
C43 C44 H44 125.7 . . ?
Fe1 C44 H44 126.6 . . ?
C44 C45 C46 107.6(3) . . ?
C44 C45 Fe1 69.7(2) . . ?
C46 C45 Fe1 69.0(2) . . ?
C44 C45 H45 126.2 . . ?
C46 C45 H45 126.2 . . ?
Fe1 C45 H45 126.7 . . ?
C45 C46 C47 108.0(3) . . ?
C45 C46 C48 122.5(3) . . ?
C47 C46 C48 129.4(3) . . ?
C45 C46 Fe1 70.0(2) . . ?
C47 C46 Fe1 69.7(2) . . ?
C48 C46 Fe1 121.9(2) . . ?
C43 C47 C46 108.0(3) . . ?
C43 C47 Fe1 69.9(2) . . ?
C46 C47 Fe1 69.22(19) . . ?
C43 C47 H47 126.0 . . ?
C46 C47 H47 126.0 . . ?
Fe1 C47 H47 126.5 . . ?
O7 C48 N2 123.1(4) . . ?
O7 C48 C46 120.1(3) . . ?
N2 C48 C46 116.8(3) . . ?
N2 C49 C51 109.1(3) . . ?
N2 C49 C50 114.2(3) . . ?
C51 C49 C50 108.7(3) . . ?
N2 C49 H49 108.2 . . ?
C51 C49 H49 108.2 . . ?
C50 C49 H49 108.2 . . ?
C49 C50 S1 115.8(3) . . ?
C49 C50 H50A 108.3 . . ?
S1 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
S1 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
O3 C51 O4 122.3(4) . . ?
O3 C51 C49 125.5(4) . . ?
O4 C51 C49 112.1(3) . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 C53 112.5(4) . . ?
O8 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
O8 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
O6 C55 C56 112.8(4) . . ?
O6 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
O6 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O7 0.82 2.10 2.862(4) 155.6 . yes
O6 H6 O5 0.82 2.07 2.866(4) 162.6 . yes
N1 H1 O3 0.86 2.15 2.968(4) 158.4 . yes

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2076410'
loop_
_audit_author_name
_audit_author_address
'Li-cheng Song'
;Nankai University
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 Fe N2 Ni O6 P2 S2'
_chemical_formula_weight         961.45

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'
P P 0.1023 0.0942 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2114(11)
_cell_length_b                   16.7513(17)
_cell_length_c                   31.108(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5321.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6010
_cell_measurement_theta_min      2.426
_cell_measurement_theta_max      27.911

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            9378
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9378
_reflns_number_gt                6274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(14)
_chemical_absolute_configuration R
_refine_ls_number_reflns         9378
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.005
_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 0.66367(7) 0.29957(5) 0.24000(3) 0.0455(2) Uani 1 1 d . . . . .
Fe1 Fe 0.56718(9) 0.17368(6) 0.45942(3) 0.0521(3) Uani 1 1 d . . . . .
S1 S 0.61992(17) 0.30578(12) 0.31018(5) 0.0551(5) Uani 1 1 d . . . . .
S2 S 0.73698(16) 0.17433(11) 0.24595(5) 0.0527(5) Uani 1 1 d . . . . .
P1 P 0.56655(18) 0.41132(12) 0.22442(6) 0.0510(5) Uani 1 1 d . . . . .
P2 P 0.70048(16) 0.28408(12) 0.17205(6) 0.0489(5) Uani 1 1 d . . . . .
O5 O 0.6605(5) 0.4007(3) 0.43930(15) 0.0680(14) Uani 1 1 d . . . . .
N1 N 0.7112(5) 0.1299(4) 0.34723(17) 0.0485(15) Uani 1 1 d . . . . .
H1 H 0.665877 0.171130 0.340222 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6269(6) 0.1976(5) 0.1461(2) 0.0525(18) Uani 1 1 d . . . . .
O4 O 0.8526(6) 0.5171(4) 0.3648(2) 0.098(2) Uani 1 1 d . . . . .
O6 O 0.7261(5) 0.0179(3) 0.38840(17) 0.0701(15) Uani 1 1 d . . . . .
C8 C 0.8025(6) 0.3764(4) 0.3650(2) 0.0502(18) Uani 1 1 d . . . . .
H8 H 0.864499 0.352799 0.344540 0.060 Uiso 1 1 calc R U . . .
N2 N 0.7851(5) 0.3178(4) 0.39908(16) 0.0492(14) Uani 1 1 d . . . . .
H2 H 0.822515 0.271973 0.396787 0.059 Uiso 1 1 calc R U . . .
O2 O 0.9550(4) 0.1717(3) 0.38362(16) 0.0665(14) Uani 1 1 d . . . . .
C11 C 0.7618(6) 0.1933(4) 0.4696(2) 0.0480(17) Uani 1 1 d . . . . .
H11 H 0.833530 0.174912 0.451191 0.058 Uiso 1 1 calc R U . . .
O1 O 1.0466(4) 0.0709(3) 0.34614(15) 0.0622(14) Uani 1 1 d . . . . .
C13 C 0.6930(6) 0.2682(4) 0.4657(2) 0.0459(17) Uani 1 1 d . . . . .
C14 C 0.6692(7) 0.0810(5) 0.3796(2) 0.0528(18) Uani 1 1 d . . . . .
C15 C 0.9493(7) 0.1208(5) 0.3558(2) 0.0542(19) Uani 1 1 d . . . . .
C16 C 1.1352(8) 0.2951(7) 0.1313(3) 0.084(3) Uani 1 1 d . . . . .
H16 H 1.222241 0.297644 0.122630 0.100 Uiso 1 1 calc R U . . .
C17 C 1.1706(7) 0.0861(6) 0.3696(3) 0.089(3) Uani 1 1 d . . . . .
H17A H 1.194991 0.141105 0.366312 0.133 Uiso 1 1 calc R U . . .
H17B H 1.238529 0.052649 0.358157 0.133 Uiso 1 1 calc R U . . .
H17C H 1.158608 0.074373 0.399564 0.133 Uiso 1 1 calc R U . . .
C18 C 0.6195(6) 0.3640(5) 0.1432(2) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.625293 0.367905 0.113474 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6495(6) 0.5051(4) 0.2358(2) 0.0497(17) Uani 1 1 d . . . . .
C20 C 0.8579(5) 0.1747(4) 0.28914(19) 0.0504(17) Uani 1 1 d . . . . .
H20A H 0.943761 0.165277 0.276809 0.060 Uiso 1 1 calc R U . . .
H20B H 0.859015 0.227220 0.302229 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6553(8) 0.6506(5) 0.2346(2) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.614682 0.699094 0.228720 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7843(8) 0.6485(5) 0.2496(3) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.829226 0.696015 0.254301 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6053(7) 0.1977(5) 0.5231(2) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.550565 0.181949 0.547517 0.079 Uiso 1 1 calc R U . . .
C24 C 0.9515(7) 0.2192(5) 0.1559(2) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.915917 0.170871 0.164953 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4945(7) 0.0648(5) 0.4396(2) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.521523 0.012175 0.450142 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2957(7) 0.3877(6) 0.2240(3) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.310162 0.361362 0.198148 0.096 Uiso 1 1 calc R U . . .
C27 C 0.8332(6) 0.1122(4) 0.3244(2) 0.0474(17) Uani 1 1 d . . . . .
H27 H 0.830668 0.058309 0.312161 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2525(8) 0.4650(6) 0.3017(3) 0.087(3) Uani 1 1 d . . . . .
H28 H 0.238624 0.491172 0.327712 0.105 Uiso 1 1 calc R U . . .
C29 C 0.5517(6) 0.1083(4) 0.4044(2) 0.0512(18) Uani 1 1 d . . . . .
C30 C 0.9284(8) 0.3597(5) 0.1444(2) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.878197 0.406010 0.145364 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3816(6) 0.1836(6) 0.4331(2) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.318304 0.226505 0.438282 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8447(7) 0.5777(5) 0.2575(3) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.930126 0.577073 0.267872 0.084 Uiso 1 1 calc R U . . .
C33 C 0.3991(6) 0.4228(4) 0.2451(2) 0.0541(18) Uani 1 1 d . . . . .
C34 C 0.5518(7) 0.4167(5) 0.1658(2) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.499059 0.454657 0.152566 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8723(7) 0.2874(5) 0.1553(2) 0.0555(19) Uani 1 1 d . . . . .
C36 C 0.5954(7) 0.2704(5) 0.4996(2) 0.061(2) Uani 1 1 d . . . . .
H36 H 0.532709 0.313557 0.505017 0.073 Uiso 1 1 calc R U . . .
O3 O 0.9481(6) 0.4421(3) 0.41385(19) 0.0870(18) Uani 1 1 d . . . . .
C38 C 0.7092(7) 0.1517(5) 0.5048(2) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.737034 0.098736 0.514643 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7790(6) 0.5061(5) 0.2502(2) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.822175 0.458029 0.254998 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4921(9) 0.0726(6) 0.1066(3) 0.085(3) Uani 1 1 d . . . . .
H40 H 0.446748 0.031307 0.093207 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4418(9) 0.1067(5) 0.1429(3) 0.080(3) Uani 1 1 d . . . . .
H41 H 0.363447 0.088220 0.154432 0.096 Uiso 1 1 calc R U . . .
C42 C 0.5879(7) 0.5782(5) 0.2284(2) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.501157 0.579117 0.219246 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8662(7) 0.4534(5) 0.3813(2) 0.059(2) Uani 1 1 d . . . . .
C44 C 0.6767(7) 0.3939(4) 0.3394(2) 0.0557(19) Uani 1 1 d . . . . .
H44A H 0.693291 0.436742 0.319133 0.067 Uiso 1 1 calc R U . . .
H44B H 0.608631 0.411477 0.358969 0.067 Uiso 1 1 calc R U . . .
C45 C 1.0604(9) 0.3642(6) 0.1320(3) 0.083(3) Uani 1 1 d . . . . .
H45 H 1.097286 0.412875 0.124275 0.100 Uiso 1 1 calc R U . . .
C46 C 0.4812(6) 0.1820(5) 0.4003(2) 0.0539(19) Uani 1 1 d . . . . .
H46 H 0.497559 0.223695 0.378867 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6791(8) 0.1618(5) 0.1087(2) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.757808 0.179470 0.097073 0.091 Uiso 1 1 calc R U . . .
C48 C 1.0820(8) 0.2219(6) 0.1435(3) 0.082(3) Uani 1 1 d . . . . .
H48 H 1.132794 0.175878 0.143201 0.099 Uiso 1 1 calc R U . . .
C49 C 0.3771(7) 0.4615(5) 0.2839(3) 0.072(2) Uani 1 1 d . . . . .
H49 H 0.446876 0.485338 0.298231 0.086 Uiso 1 1 calc R U . . .
C50 C 0.3933(7) 0.1122(6) 0.4562(3) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.339611 0.098034 0.481183 0.093 Uiso 1 1 calc R U . . .
C51 C 0.1699(8) 0.3909(7) 0.2410(3) 0.102(3) Uani 1 1 d . . . . .
H51 H 0.100226 0.367887 0.226238 0.122 Uiso 1 1 calc R U . . .
C52 C 0.6094(9) 0.0987(6) 0.0894(3) 0.088(3) Uani 1 1 d . . . . .
H52 H 0.642596 0.074341 0.064827 0.106 Uiso 1 1 calc R U . . .
C53 C 0.7115(6) 0.3334(5) 0.4343(2) 0.0505(18) Uani 1 1 d . . . . .
C54 C 0.1488(9) 0.4289(6) 0.2802(4) 0.100(3) Uani 1 1 d . . . . .
H54 H 0.065133 0.430170 0.292034 0.120 Uiso 1 1 calc R U . . .
C55 C 1.0123(10) 0.5132(7) 0.4314(3) 0.134(5) Uani 1 1 d . . . . .
H55A H 1.071156 0.534866 0.410383 0.201 Uiso 1 1 calc R U . . .
H55B H 1.060464 0.498883 0.456772 0.201 Uiso 1 1 calc R U . . .
H55C H 0.947260 0.552353 0.438613 0.201 Uiso 1 1 calc R U . . .
C56 C 0.5083(7) 0.1693(5) 0.1626(2) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.473346 0.192627 0.187171 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.163(2) . ?
Ni1 P1 2.173(2) . ?
Ni1 S1 2.2309(18) . ?
Ni1 S2 2.235(2) . ?
Fe1 C29 2.039(7) . ?
Fe1 C11 2.039(6) . ?
Fe1 C46 2.043(6) . ?
Fe1 C13 2.049(6) . ?
Fe1 C50 2.055(8) . ?
Fe1 C38 2.058(7) . ?
Fe1 C23 2.057(7) . ?
Fe1 C25 2.063(8) . ?
Fe1 C36 2.067(7) . ?
Fe1 C31 2.071(7) . ?
S1 C44 1.827(7) . ?
S2 C20 1.825(6) . ?
P1 C19 1.820(7) . ?
P1 C34 1.831(7) . ?
P1 C33 1.837(7) . ?
P2 C18 1.811(7) . ?
P2 C2 1.820(8) . ?
P2 C35 1.831(7) . ?
O5 C53 1.250(8) . ?
N1 C14 1.368(8) . ?
N1 C27 1.463(8) . ?
N1 H1 0.8600 . ?
C2 C56 1.398(9) . ?
C2 C47 1.414(9) . ?
O4 C43 1.193(8) . ?
O6 C14 1.237(8) . ?
C8 N2 1.456(8) . ?
C8 C43 1.532(10) . ?
C8 C44 1.540(9) . ?
C8 H8 0.9800 . ?
N2 C53 1.354(8) . ?
N2 H2 0.8600 . ?
O2 C15 1.215(8) . ?
C11 C38 1.405(9) . ?
C11 C13 1.444(9) . ?
C11 H11 0.9800 . ?
O1 C15 1.333(8) . ?
O1 C17 1.484(8) . ?
C13 C36 1.452(9) . ?
C13 C53 1.478(9) . ?
C14 C29 1.496(9) . ?
C15 C27 1.543(9) . ?
C16 C45 1.386(12) . ?
C16 C48 1.393(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C34 1.323(9) . ?
C18 H18 0.9300 . ?
C19 C39 1.396(8) . ?
C19 C42 1.396(9) . ?
C20 C27 1.538(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.399(10) . ?
C21 C42 1.407(10) . ?
C21 H21 0.9300 . ?
C22 C32 1.359(10) . ?
C22 H22 0.9300 . ?
C23 C36 1.423(11) . ?
C23 C38 1.428(10) . ?
C23 H23 0.9800 . ?
C24 C48 1.388(10) . ?
C24 C35 1.401(10) . ?
C24 H24 0.9300 . ?
C25 C50 1.402(10) . ?
C25 C29 1.441(9) . ?
C25 H25 0.9800 . ?
C26 C33 1.373(10) . ?
C26 C51 1.390(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9800 . ?
C28 C49 1.389(10) . ?
C28 C54 1.392(12) . ?
C28 H28 0.9300 . ?
C29 C46 1.434(10) . ?
C30 C35 1.382(10) . ?
C30 C45 1.404(11) . ?
C30 H30 0.9300 . ?
C31 C50 1.401(11) . ?
C31 C46 1.440(9) . ?
C31 H31 0.9800 . ?
C32 C39 1.394(10) . ?
C32 H32 0.9300 . ?
C33 C49 1.391(10) . ?
C34 H34 0.9300 . ?
C36 H36 0.9800 . ?
O3 C43 1.327(8) . ?
O3 C55 1.464(10) . ?
C38 H38 0.9800 . ?
C39 H39 0.9300 . ?
C40 C41 1.367(11) . ?
C40 C52 1.382(11) . ?
C40 H40 0.9300 . ?
C41 C56 1.390(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C46 H46 0.9800 . ?
C47 C52 1.409(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9800 . ?
C51 C54 1.393(13) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 87.98(8) . . ?
P2 Ni1 S1 175.53(9) . . ?
P1 Ni1 S1 94.98(8) . . ?
P2 Ni1 S2 84.84(7) . . ?
P1 Ni1 S2 168.47(8) . . ?
S1 Ni1 S2 91.71(7) . . ?
C29 Fe1 C11 107.0(3) . . ?
C29 Fe1 C46 41.1(3) . . ?
C11 Fe1 C46 123.2(3) . . ?
C29 Fe1 C13 123.0(3) . . ?
C11 Fe1 C13 41.4(3) . . ?
C46 Fe1 C13 107.6(3) . . ?
C29 Fe1 C50 67.9(3) . . ?
C11 Fe1 C50 158.5(4) . . ?
C46 Fe1 C50 67.6(3) . . ?
C13 Fe1 C50 159.0(3) . . ?
C29 Fe1 C38 122.3(3) . . ?
C11 Fe1 C38 40.1(3) . . ?
C46 Fe1 C38 158.9(3) . . ?
C13 Fe1 C38 68.3(3) . . ?
C50 Fe1 C38 123.5(3) . . ?
C29 Fe1 C23 158.1(3) . . ?
C11 Fe1 C23 68.5(3) . . ?
C46 Fe1 C23 159.1(3) . . ?
C13 Fe1 C23 68.8(3) . . ?
C50 Fe1 C23 107.9(3) . . ?
C38 Fe1 C23 40.6(3) . . ?
C29 Fe1 C25 41.1(3) . . ?
C11 Fe1 C25 122.6(3) . . ?
C46 Fe1 C25 68.7(3) . . ?
C13 Fe1 C25 159.7(3) . . ?
C50 Fe1 C25 39.8(3) . . ?
C38 Fe1 C25 107.5(3) . . ?
C23 Fe1 C25 121.9(3) . . ?
C29 Fe1 C36 160.1(3) . . ?
C11 Fe1 C36 69.1(3) . . ?
C46 Fe1 C36 123.5(3) . . ?
C13 Fe1 C36 41.3(3) . . ?
C50 Fe1 C36 122.8(3) . . ?
C38 Fe1 C36 68.1(3) . . ?
C23 Fe1 C36 40.4(3) . . ?
C25 Fe1 C36 157.5(3) . . ?
C29 Fe1 C31 68.9(3) . . ?
C11 Fe1 C31 160.1(3) . . ?
C46 Fe1 C31 41.0(3) . . ?
C13 Fe1 C31 123.3(3) . . ?
C50 Fe1 C31 39.7(3) . . ?
C38 Fe1 C31 158.6(3) . . ?
C23 Fe1 C31 122.6(3) . . ?
C25 Fe1 C31 67.9(3) . . ?
C36 Fe1 C31 107.7(3) . . ?
C44 S1 Ni1 117.4(2) . . ?
C20 S2 Ni1 106.5(2) . . ?
C19 P1 C34 101.0(3) . . ?
C19 P1 C33 106.0(3) . . ?
C34 P1 C33 105.4(3) . . ?
C19 P1 Ni1 119.2(2) . . ?
C34 P1 Ni1 107.6(3) . . ?
C33 P1 Ni1 115.9(2) . . ?
C18 P2 C2 100.4(3) . . ?
C18 P2 C35 105.9(3) . . ?
C2 P2 C35 107.1(3) . . ?
C18 P2 Ni1 108.4(3) . . ?
C2 P2 Ni1 117.2(2) . . ?
C35 P2 Ni1 116.2(2) . . ?
C14 N1 C27 120.2(6) . . ?
C14 N1 H1 119.9 . . ?
C27 N1 H1 119.9 . . ?
C56 C2 C47 119.0(7) . . ?
C56 C2 P2 117.7(6) . . ?
C47 C2 P2 123.2(6) . . ?
N2 C8 C43 112.2(6) . . ?
N2 C8 C44 113.8(6) . . ?
C43 C8 C44 111.4(6) . . ?
N2 C8 H8 106.3 . . ?
C43 C8 H8 106.3 . . ?
C44 C8 H8 106.3 . . ?
C53 N2 C8 121.8(6) . . ?
C53 N2 H2 119.1 . . ?
C8 N2 H2 119.1 . . ?
C38 C11 C13 108.1(6) . . ?
C38 C11 Fe1 70.7(4) . . ?
C13 C11 Fe1 69.7(3) . . ?
C38 C11 H11 125.9 . . ?
C13 C11 H11 125.9 . . ?
Fe1 C11 H11 125.9 . . ?
C15 O1 C17 114.6(6) . . ?
C11 C13 C36 107.1(6) . . ?
C11 C13 C53 129.5(6) . . ?
C36 C13 C53 123.4(7) . . ?
C11 C13 Fe1 68.9(4) . . ?
C36 C13 Fe1 70.0(4) . . ?
C53 C13 Fe1 126.0(4) . . ?
O6 C14 N1 121.8(6) . . ?
O6 C14 C29 121.6(7) . . ?
N1 C14 C29 116.6(7) . . ?
O2 C15 O1 124.4(6) . . ?
O2 C15 C27 123.6(6) . . ?
O1 C15 C27 111.8(6) . . ?
C45 C16 C48 121.0(7) . . ?
C45 C16 H16 119.5 . . ?
C48 C16 H16 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C18 P2 117.9(5) . . ?
C34 C18 H18 121.0 . . ?
P2 C18 H18 121.0 . . ?
C39 C19 C42 118.0(7) . . ?
C39 C19 P1 120.9(5) . . ?
C42 C19 P1 121.0(5) . . ?
C27 C20 S2 114.4(4) . . ?
C27 C20 H20A 108.7 . . ?
S2 C20 H20A 108.7 . . ?
C27 C20 H20B 108.7 . . ?
S2 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C42 119.0(7) . . ?
C22 C21 H21 120.5 . . ?
C42 C21 H21 120.5 . . ?
C32 C22 C21 120.7(8) . . ?
C32 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C36 C23 C38 108.1(6) . . ?
C36 C23 Fe1 70.2(4) . . ?
C38 C23 Fe1 69.7(4) . . ?
C36 C23 H23 125.9 . . ?
C38 C23 H23 125.9 . . ?
Fe1 C23 H23 125.9 . . ?
C48 C24 C35 121.5(8) . . ?
C48 C24 H24 119.2 . . ?
C35 C24 H24 119.2 . . ?
C50 C25 C29 107.0(7) . . ?
C50 C25 Fe1 69.8(5) . . ?
C29 C25 Fe1 68.5(4) . . ?
C50 C25 H25 126.5 . . ?
C29 C25 H25 126.5 . . ?
Fe1 C25 H25 126.5 . . ?
C33 C26 C51 120.9(8) . . ?
C33 C26 H26 119.6 . . ?
C51 C26 H26 119.6 . . ?
N1 C27 C20 110.3(5) . . ?
N1 C27 C15 109.2(5) . . ?
C20 C27 C15 105.2(5) . . ?
N1 C27 H27 110.7 . . ?
C20 C27 H27 110.7 . . ?
C15 C27 H27 110.7 . . ?
C49 C28 C54 119.1(9) . . ?
C49 C28 H28 120.4 . . ?
C54 C28 H28 120.4 . . ?
C46 C29 C25 107.4(6) . . ?
C46 C29 C14 128.3(6) . . ?
C25 C29 C14 124.2(7) . . ?
C46 C29 Fe1 69.6(4) . . ?
C25 C29 Fe1 70.3(4) . . ?
C14 C29 Fe1 122.3(5) . . ?
C35 C30 C45 120.8(8) . . ?
C35 C30 H30 119.6 . . ?
C45 C30 H30 119.6 . . ?
C50 C31 C46 106.7(7) . . ?
C50 C31 Fe1 69.5(4) . . ?
C46 C31 Fe1 68.4(4) . . ?
C50 C31 H31 126.7 . . ?
C46 C31 H31 126.7 . . ?
Fe1 C31 H31 126.7 . . ?
C22 C32 C39 120.2(7) . . ?
C22 C32 H32 119.9 . . ?
C39 C32 H32 119.9 . . ?
C26 C33 C49 119.3(7) . . ?
C26 C33 P1 120.3(6) . . ?
C49 C33 P1 120.2(5) . . ?
C18 C34 P1 116.9(6) . . ?
C18 C34 H34 121.5 . . ?
P1 C34 H34 121.5 . . ?
C30 C35 C24 118.6(7) . . ?
C30 C35 P2 119.6(6) . . ?
C24 C35 P2 121.6(6) . . ?
C23 C36 C13 107.6(7) . . ?
C23 C36 Fe1 69.4(4) . . ?
C13 C36 Fe1 68.7(4) . . ?
C23 C36 H36 126.2 . . ?
C13 C36 H36 126.2 . . ?
Fe1 C36 H36 126.2 . . ?
C43 O3 C55 116.8(7) . . ?
C11 C38 C23 109.0(7) . . ?
C11 C38 Fe1 69.2(4) . . ?
C23 C38 Fe1 69.7(4) . . ?
C11 C38 H38 125.5 . . ?
C23 C38 H38 125.5 . . ?
Fe1 C38 H38 125.5 . . ?
C19 C39 C32 121.2(7) . . ?
C19 C39 H39 119.4 . . ?
C32 C39 H39 119.4 . . ?
C41 C40 C52 120.8(8) . . ?
C41 C40 H40 119.6 . . ?
C52 C40 H40 119.6 . . ?
C40 C41 C56 119.7(8) . . ?
C40 C41 H41 120.1 . . ?
C56 C41 H41 120.1 . . ?
C19 C42 C21 120.8(7) . . ?
C19 C42 H42 119.6 . . ?
C21 C42 H42 119.6 . . ?
O4 C43 O3 121.9(8) . . ?
O4 C43 C8 124.2(7) . . ?
O3 C43 C8 113.6(7) . . ?
C8 C44 S1 111.6(5) . . ?
C8 C44 H44A 109.3 . . ?
S1 C44 H44A 109.3 . . ?
C8 C44 H44B 109.3 . . ?
S1 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C16 C45 C30 119.2(8) . . ?
C16 C45 H45 120.4 . . ?
C30 C45 H45 120.4 . . ?
C29 C46 C31 108.0(7) . . ?
C29 C46 Fe1 69.3(4) . . ?
C31 C46 Fe1 70.6(4) . . ?
C29 C46 H46 126.0 . . ?
C31 C46 H46 126.0 . . ?
Fe1 C46 H46 126.0 . . ?
C52 C47 C2 118.6(8) . . ?
C52 C47 H47 120.7 . . ?
C2 C47 H47 120.7 . . ?
C24 C48 C16 118.7(9) . . ?
C24 C48 H48 120.7 . . ?
C16 C48 H48 120.7 . . ?
C28 C49 C33 121.0(7) . . ?
C28 C49 H49 119.5 . . ?
C33 C49 H49 119.5 . . ?
C25 C50 C31 110.9(7) . . ?
C25 C50 Fe1 70.4(4) . . ?
C31 C50 Fe1 70.8(4) . . ?
C25 C50 H50 124.5 . . ?
C31 C50 H50 124.5 . . ?
Fe1 C50 H50 124.5 . . ?
C26 C51 C54 119.5(9) . . ?
C26 C51 H51 120.2 . . ?
C54 C51 H51 120.2 . . ?
C40 C52 C47 120.7(8) . . ?
C40 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
O5 C53 N2 120.4(7) . . ?
O5 C53 C13 122.0(6) . . ?
N2 C53 C13 117.6(7) . . ?
C51 C54 C28 120.2(8) . . ?
C51 C54 H54 119.9 . . ?
C28 C54 H54 119.9 . . ?
O3 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C41 C56 C2 121.2(8) . . ?
C41 C56 H56 119.4 . . ?
C2 C56 H56 119.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O2 0.86 2.20 3.038(8) 166.4 . yes

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.061



