# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sa
_audit_block_doi                 10.5517/cc72j1v
_database_code_depnum_ccdc_archive 'CCDC 210956'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/ejic.200300593 2004
_audit_update_record             
;
2003-05-20 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H57 As8 N12 Ni3 O50.50 S V14'
_chemical_formula_weight         2698.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
V V 0.3005 0.5294 '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'
As As 0.0499 2.0058 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9318(6)
_cell_length_b                   13.4441(7)
_cell_length_c                   21.2885(13)
_cell_angle_alpha                87.260(3)
_cell_angle_beta                 77.637(2)
_cell_angle_gamma                68.699(3)
_cell_volume                     3366.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2606
_exptl_absorpt_coefficient_mu    6.704
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16168
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         23.28
_reflns_number_total             9572
_reflns_number_gt                6749
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1498P)²+74.4874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9572
_refine_ls_number_parameters     940
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.62063(12) 0.31380(11) 0.03278(8) 0.0251(4) Uani 1 1 d . . .
As2 As 0.41700(12) 0.08377(12) 0.24685(8) 0.0259(4) Uani 1 1 d . . .
As3 As 0.86321(12) 0.11028(11) 0.01258(7) 0.0245(4) Uani 1 1 d . . .
As4 As 0.65960(12) -0.11835(11) 0.22757(8) 0.0266(4) Uani 1 1 d . . .
As5 As 0.51897(12) 0.43817(12) 0.40519(8) 0.0287(4) Uani 1 1 d . . .
As6 As 0.96098(13) 0.06730(12) 0.36903(8) 0.0284(4) Uani 1 1 d . . .
As7 As 0.62974(12) 0.56101(11) 0.28994(8) 0.0279(4) Uani 1 1 d . . .
As8 As 1.07355(12) 0.18747(12) 0.25273(8) 0.0269(4) Uani 1 1 d . . .
V1 V 0.60668(19) 0.48129(18) 0.14841(12) 0.0228(6) Uani 1 1 d . . .
V2 V 1.01188(19) 0.13889(18) 0.11509(12) 0.0220(6) Uani 1 1 d . . .
V3 V 0.44703(19) 0.29675(19) 0.16854(12) 0.0229(6) Uani 1 1 d . . .
V4 V 1.01671(19) -0.03427(18) 0.21195(12) 0.0219(6) Uani 1 1 d . . .
V5 V 0.8272(2) -0.06838(18) 0.31158(12) 0.0243(6) Uani 1 1 d . . .
V6 V 0.87401(19) 0.39589(19) 0.20556(13) 0.0253(6) Uani 1 1 d . . .
V7 V 0.86934(19) -0.05577(18) 0.13548(12) 0.0229(6) Uani 1 1 d . . .
V8 V 0.63162(19) 0.08025(19) 0.11503(12) 0.0230(6) Uani 1 1 d . . .
V9 V 0.4236(2) 0.27306(19) 0.34183(12) 0.0241(6) Uani 1 1 d . . .
V10 V 0.42965(19) 0.45863(18) 0.25963(12) 0.0215(6) Uani 1 1 d . . .
V11 V 0.6802(2) 0.18048(19) 0.40582(13) 0.0273(6) Uani 1 1 d . . .
V12 V 0.8087(2) 0.32933(19) 0.34478(13) 0.0253(6) Uani 1 1 d . . .
V13 V 0.84593(19) 0.34769(18) 0.08221(12) 0.0225(6) Uani 1 1 d . . .
V14 V 0.5758(2) 0.04991(18) 0.36403(12) 0.0246(6) Uani 1 1 d . . .
Ni1 Ni 0.2354(3) 0.2291(2) 0.51485(16) 0.0317(12) Uani 0.630(7) 1 d P . .
Ni2 Ni 1.0000 0.5000 0.0000 0.0242(6) Uani 1 2 d S . .
Ni3 Ni 0.5000 0.0000 0.0000 0.0285(6) Uani 1 2 d S . .
Ni4 Ni 1.22642(14) -0.28322(14) 0.23762(9) 0.0246(4) Uani 1 1 d . . .
Ni5 Ni 0.1937(4) 0.2668(4) 0.4674(3) 0.030(2) Uani 0.370(7) 1 d P . .
S1 S 0.7094(3) 0.2008(3) 0.2319(2) 0.0296(9) Uani 1 1 d . . .
O1 O 0.647(3) 0.213(3) 0.2946(13) 0.084(12) Uani 0.50 1 d P . .
O2 O 0.808(2) 0.101(2) 0.2206(14) 0.061(7) Uani 0.50 1 d PU . .
O3 O 0.7596(19) 0.2746(18) 0.2218(16) 0.161(12) Uani 1 1 d . . .
O4 O 0.720(2) 0.134(2) 0.2891(13) 0.056(7) Uani 0.50 1 d P . .
O5 O 0.731(2) 0.129(2) 0.1796(14) 0.065(9) Uani 0.50 1 d P . .
O6 O 0.5866(19) 0.2719(18) 0.2480(14) 0.055(7) Uani 0.50 1 d P . .
O7 O 0.6387(17) 0.1972(18) 0.1870(10) 0.034(5) Uani 0.50 1 d P . .
O8 O 0.6548(8) 0.3358(8) 0.3835(6) 0.038(3) Uani 1 1 d . . .
O9 O 0.8373(9) 0.1810(8) 0.3698(6) 0.040(3) Uani 1 1 d . . .
O10 O 0.3152(8) 0.5657(7) 0.2700(5) 0.028(2) Uani 1 1 d . . .
O11 O 0.5079(8) -0.0532(8) 0.2365(5) 0.030(2) Uani 1 1 d . . .
O12 O 0.5102(9) -0.0076(9) 0.4170(5) 0.039(3) Uani 1 1 d . . .
O13 O 0.8479(9) 0.3766(9) 0.3996(6) 0.040(3) Uani 1 1 d . . .
O14 O 0.3346(9) 0.3293(9) 0.1403(6) 0.038(3) Uani 1 1 d . . .
O15 O 0.6727(10) 0.1804(9) 0.4818(6) 0.044(3) Uani 1 1 d . . .
O16 O 0.9426(9) 0.4751(9) 0.1996(6) 0.042(3) Uani 1 1 d . . .
O17 O 0.5283(8) 0.1954(8) 0.3962(5) 0.030(2) Uani 1 1 d . . .
O18 O 0.7251(8) 0.0303(8) 0.3811(5) 0.033(3) Uani 1 1 d . . .
O19 O 1.0663(8) 0.1155(8) 0.3256(6) 0.036(3) Uani 1 1 d . . .
O20 O 1.1398(8) -0.1304(8) 0.2059(5) 0.032(3) Uani 1 1 d . . .
O21 O 0.5947(8) 0.0225(8) 0.0620(5) 0.031(2) Uani 1 1 d . . .
O22 O 0.9845(8) 0.0073(7) 0.1292(5) 0.028(2) Uani 1 1 d . . .
O23 O 0.4661(8) 0.1233(8) 0.3082(5) 0.027(2) Uani 1 1 d . . .
O24 O 0.5587(9) 0.5956(8) 0.1158(6) 0.035(3) Uani 1 1 d . . .
O25 O 0.7651(8) 0.4557(8) 0.1500(5) 0.029(2) Uani 1 1 d . . .
O26 O 0.7906(8) 0.0517(8) 0.0764(5) 0.031(2) Uani 1 1 d . . .
O27 O 0.9007(8) 0.4041(8) 0.0211(5) 0.032(2) Uani 1 1 d . . .
O28 O 0.7540(8) 0.4481(8) 0.2878(5) 0.031(2) Uani 1 1 d . . .
O29 O 1.0447(8) 0.1037(7) 0.2037(5) 0.030(2) Uani 1 1 d . . .
O30 O 0.9025(8) -0.0952(8) 0.2212(5) 0.028(2) Uani 1 1 d . . .
O31 O 0.5703(9) 0.2326(8) 0.0888(6) 0.039(3) Uani 1 1 d . . .
O32 O 0.7432(8) 0.2112(8) -0.0115(5) 0.028(2) Uani 1 1 d . . .
O33 O 0.4541(8) 0.4085(7) 0.3474(5) 0.024(2) Uani 1 1 d . . .
O34 O 0.3020(8) 0.2974(9) 0.3888(5) 0.034(3) Uani 1 1 d . . .
O35 O 1.1316(9) 0.1139(9) 0.0665(5) 0.039(3) Uani 1 1 d . . .
O36 O 0.9397(8) 0.2915(7) 0.2707(5) 0.030(2) Uani 1 1 d . . .
O37 O 0.3876(8) 0.3344(8) 0.2615(5) 0.029(2) Uani 1 1 d . . .
O38 O 0.7044(8) -0.0420(9) 0.1661(5) 0.035(3) Uani 1 1 d . . .
O39 O 0.9272(9) -0.1643(8) 0.0955(6) 0.038(3) Uani 1 1 d . . .
O40 O 0.5522(9) 0.5472(8) 0.3678(5) 0.034(3) Uani 1 1 d . . .
O41 O 0.9553(8) 0.2905(7) 0.1363(5) 0.025(2) Uani 1 1 d . . .
O42 O 0.4831(8) 0.1367(8) 0.1794(5) 0.033(3) Uani 1 1 d . . .
O43 O 0.8743(9) -0.1822(8) 0.3457(5) 0.031(2) Uani 1 1 d . . .
O44 O 0.8962(8) 0.1932(7) 0.0616(5) 0.027(2) Uani 1 1 d . . .
O45 O 0.5588(8) 0.5122(8) 0.2427(5) 0.029(2) Uani 1 1 d . . .
O46 O 0.4853(7) 0.4252(7) 0.1696(5) 0.022(2) Uani 1 1 d . . .
O47 O 0.6877(8) 0.3707(7) 0.0773(5) 0.025(2) Uani 1 1 d . . .
O48 O 0.9519(8) -0.0093(8) 0.3070(5) 0.026(2) Uani 1 1 d . . .
O49 O 0.6776(7) -0.0610(7) 0.2946(5) 0.023(2) Uani 1 1 d . . .
N1 N 0.265(2) 0.0842(19) 0.4930(12) 0.110(9) Uani 1 1 d . . .
H1C H 0.3305 0.0582 0.4638 0.080 Uiso 1 1 calc R . .
H1D H 0.2717 0.0448 0.5283 0.080 Uiso 1 1 calc R . .
N2 N 0.0813(15) 0.2526(15) 0.5099(13) 0.103(9) Uani 1 1 d . . .
H2C H 0.0827 0.2593 0.5516 0.080 Uiso 1 1 calc R . .
H2D H 0.0211 0.3079 0.5020 0.080 Uiso 1 1 calc R . .
N3 N 0.3741(19) 0.2010(13) 0.5216(8) 0.092(8) Uani 1 1 d D . .
H3A H 0.4011 0.1373 0.5395 0.080 Uiso 1 1 calc R . .
H3B H 0.4187 0.1992 0.4826 0.080 Uiso 1 1 calc R . .
N4 N 0.1918(16) 0.3831(15) 0.5373(12) 0.091(8) Uani 1 1 d . . .
N5 N 1.1118(10) 0.4076(10) 0.0559(6) 0.031(3) Uani 1 1 d . . .
H5A H 1.1258 0.4501 0.0818 0.080 Uiso 1 1 calc R . .
H5B H 1.0811 0.3651 0.0807 0.080 Uiso 1 1 calc R . .
N6 N 0.8892(10) 0.6115(9) 0.0712(7) 0.033(3) Uani 1 1 d . . .
H6A H 0.8582 0.5779 0.1031 0.080 Uiso 1 1 calc R . .
H6B H 0.9281 0.6433 0.0879 0.080 Uiso 1 1 calc R . .
N7 N 0.5125(11) -0.1512(10) 0.0357(7) 0.035(3) Uani 1 1 d . . .
H7A H 0.4891 -0.1855 0.0097 0.080 Uiso 1 1 calc R . .
H7B H 0.5854 -0.1901 0.0364 0.080 Uiso 1 1 calc R . .
N8 N 0.3600(10) 0.0527(11) 0.0776(7) 0.038(3) Uani 1 1 d . . .
H8A H 0.3705 0.0962 0.1044 0.080 Uiso 1 1 calc R . .
H8B H 0.2964 0.0889 0.0632 0.080 Uiso 1 1 calc R . .
N9 N 1.1629(11) -0.2256(10) 0.3331(7) 0.037(3) Uani 1 1 d . . .
H9A H 1.0889 -0.1842 0.3387 0.080 Uiso 1 1 calc R . .
H9B H 1.1698 -0.2804 0.3599 0.080 Uiso 1 1 calc R . .
N10 N 1.3623(11) -0.2371(10) 0.2478(7) 0.040(4) Uani 1 1 d . . .
H10A H 1.4293 -0.2880 0.2306 0.080 Uiso 1 1 calc R . .
H10B H 1.3579 -0.1758 0.2276 0.080 Uiso 1 1 calc R . .
N11 N 1.2872(11) -0.3385(10) 0.1427(6) 0.031(3) Uani 1 1 d . . .
H11A H 1.2814 -0.2829 0.1166 0.080 Uiso 1 1 calc R . .
H11B H 1.3609 -0.3807 0.1368 0.080 Uiso 1 1 calc R . .
N12 N 1.0952(10) -0.3307(10) 0.2310(7) 0.039(4) Uani 1 1 d . . .
H12A H 1.0975 -0.3876 0.2555 0.080 Uiso 1 1 calc R . .
H12B H 1.0284 -0.2775 0.2453 0.080 Uiso 1 1 calc R . .
C1 C 0.1690(19) 0.0764(19) 0.4657(12) 0.068(6) Uiso 1 1 d . . .
H1A H 0.1792 0.0936 0.4205 0.080 Uiso 1 1 calc R . .
H1B H 0.1690 0.0042 0.4693 0.080 Uiso 1 1 calc R . .
C2 C 0.0593(19) 0.1529(16) 0.5023(12) 0.067(6) Uani 1 1 d . . .
H2A H 0.0371 0.1253 0.5439 0.080 Uiso 1 1 calc R . .
H2B H -0.0005 0.1660 0.4786 0.080 Uiso 1 1 calc R . .
C3 C 0.372(3) 0.2816(17) 0.5602(12) 0.119(13) Uani 1 1 d D . .
H3C H 0.4486 0.2789 0.5580 0.080 Uiso 1 1 calc R . .
H3D H 0.3390 0.2728 0.6045 0.080 Uiso 1 1 calc R . .
C4 C 0.301(2) 0.389(2) 0.5368(13) 0.077(7) Uiso 1 1 d . . .
H4C H 0.2926 0.4472 0.5654 0.080 Uiso 1 1 calc R . .
H4D H 0.3365 0.4017 0.4938 0.080 Uiso 1 1 calc R . .
C5 C 1.2161(17) 0.344(2) 0.0135(11) 0.082(9) Uani 1 1 d . . .
H5C H 1.2544 0.2810 0.0359 0.080 Uiso 1 1 calc R . .
H5D H 1.2653 0.3846 0.0032 0.080 Uiso 1 1 calc R . .
C6 C 0.8007(17) 0.6909(16) 0.0462(10) 0.060(6) Uani 1 1 d . . .
H6C H 0.8190 0.7549 0.0387 0.080 Uiso 1 1 calc R . .
H6D H 0.7303 0.7090 0.0782 0.080 Uiso 1 1 calc R . .
C7 C 0.445(2) -0.1411(17) 0.0986(11) 0.081(8) Uani 1 1 d . . .
H7C H 0.4924 -0.1470 0.1293 0.080 Uiso 1 1 calc R . .
H7D H 0.4179 -0.2000 0.1050 0.080 Uiso 1 1 calc R . .
C8 C 0.3496(16) -0.0429(18) 0.1116(12) 0.071(7) Uani 1 1 d . . .
H8C H 0.3319 -0.0268 0.1574 0.080 Uiso 1 1 calc R . .
H8D H 0.2851 -0.0546 0.1015 0.080 Uiso 1 1 calc R . .
C9 C 1.2289(17) -0.1625(16) 0.3469(10) 0.062(6) Uani 1 1 d . . .
H9C H 1.2185 -0.1530 0.3930 0.080 Uiso 1 1 calc R . .
H9D H 1.2032 -0.0925 0.3286 0.080 Uiso 1 1 calc R . .
C10 C 1.3526(16) -0.2222(14) 0.3177(9) 0.045(4) Uani 1 1 d . . .
H10C H 1.3981 -0.1818 0.3246 0.080 Uiso 1 1 calc R . .
H10D H 1.3793 -0.2910 0.3373 0.080 Uiso 1 1 calc R . .
C11 C 1.2223(19) -0.3982(17) 0.1267(9) 0.055(5) Uani 1 1 d . . .
H11C H 1.2587 -0.4731 0.1350 0.080 Uiso 1 1 calc R . .
H11D H 1.2212 -0.3922 0.0812 0.080 Uiso 1 1 calc R . .
C12 C 1.1048(18) -0.3583(18) 0.1647(11) 0.063(6) Uani 1 1 d . . .
H12C H 1.0606 -0.2957 0.1445 0.080 Uiso 1 1 calc R . .
H12D H 1.0721 -0.4125 0.1637 0.080 Uiso 1 1 calc R . .
OW1 O 0.0602(19) 0.379(3) 0.4011(15) 0.079(11) Uani 0.50 1 d P . .
OW2 O 0.862(3) -0.378(2) 0.3162(14) 0.186(14) Uani 1 1 d . . .
OW3 O -0.131(2) 0.441(2) 0.5830(16) 0.175(13) Uani 1 1 d . . .
OW4 O 0.738(2) 0.3438(18) 0.5329(9) 0.116(8) Uani 1 1 d . . .
OW5 O 0.1420(13) 0.4233(13) 0.2756(10) 0.089(6) 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
As1 O31 1.759(11) . ?
As1 O47 1.770(10) . ?
As1 O32 1.789(9) . ?
As2 O23 1.749(10) . ?
As2 O11 1.782(10) . ?
As2 O42 1.766(10) . ?
As3 O44 1.778(10) . ?
As3 O26 1.799(11) . ?
As3 O32 1.804(9) . ?
As4 O49 1.751(10) . ?
As4 O38 1.755(11) . ?
As4 O11 1.806(9) . ?
As5 O33 1.763(9) . ?
As5 O8 1.775(10) . ?
As5 O40 1.780(12) . ?
As6 O48 1.761(10) . ?
As6 O9 1.764(10) . ?
As6 O19 1.782(11) . ?
As7 O28 1.758(9) . ?
As7 O45 1.782(10) . ?
As7 O40 1.783(12) . ?
As8 O29 1.756(10) . ?
As8 O36 1.763(9) . ?
As8 O19 1.793(12) . ?
V1 O24 1.618(10) . ?
V1 O46 1.939(9) . ?
V1 O25 1.958(10) . ?
V1 O45 1.987(11) . ?
V1 O47 2.002(10) . ?
V1 V10 3.009(3) . ?
V1 V13 3.020(3) . ?
V2 O35 1.596(10) . ?
V2 O22 1.925(10) . ?
V2 O41 1.938(10) . ?
V2 O44 1.981(9) . ?
V2 O29 2.018(11) . ?
V2 V13 3.009(3) . ?
V2 V4 3.027(3) . ?
V3 O14 1.599(10) . ?
V3 O46 1.964(9) . ?
V3 O37 1.981(10) . ?
V3 O42 2.042(10) . ?
V3 O31 2.037(11) . ?
V3 O7 2.46(2) . ?
V3 V10 2.900(3) . ?
V3 V8 3.094(3) . ?
V4 O20 1.629(9) . ?
V4 O22 1.908(10) . ?
V4 O30 1.905(10) . ?
V4 O29 2.007(10) . ?
V4 O48 2.012(10) . ?
V4 V7 2.853(3) . ?
V4 V5 3.036(4) . ?
V5 O43 1.626(10) . ?
V5 O30 1.947(10) . ?
V5 O18 1.942(10) . ?
V5 O49 2.009(9) . ?
V5 O48 2.024(10) . ?
V5 V14 3.033(3) . ?
V6 O16 1.600(11) . ?
V6 O41 1.934(10) . ?
V6 O25 1.956(10) . ?
V6 O36 2.016(10) . ?
V6 O28 2.032(10) . ?
V6 V13 2.862(4) . ?
V6 V12 3.086(4) . ?
V7 O39 1.571(11) . ?
V7 O22 1.943(10) . ?
V7 O30 1.968(10) . ?
V7 O26 2.003(10) . ?
V7 O38 2.035(11) . ?
V7 V8 3.065(3) . ?
V8 O21 1.639(10) . ?
V8 O26 1.945(10) . ?
V8 O38 1.978(10) . ?
V8 O42 2.014(10) . ?
V8 O31 2.009(10) . ?
V8 O7 2.28(2) . ?
V8 O5 2.33(3) . ?
V9 O34 1.601(10) . ?
V9 O37 1.937(10) . ?
V9 O17 1.947(10) . ?
V9 O23 2.008(10) . ?
V9 O33 2.012(9) . ?
V9 V10 2.993(3) . ?
V9 V14 3.012(3) . ?
V10 O10 1.630(9) . ?
V10 O46 1.910(10) . ?
V10 O37 1.932(10) . ?
V10 O33 2.006(10) . ?
V10 O45 2.008(10) . ?
V11 O15 1.599(12) . ?
V11 O17 1.955(10) . ?
V11 O18 1.952(10) . ?
V11 O9 2.014(11) . ?
V11 O8 2.042(10) . ?
V11 V14 2.842(4) . ?
V11 V12 3.114(4) . ?
V12 O13 1.607(11) . ?
V12 O8 1.956(11) . ?
V12 O9 1.961(11) . ?
V12 O28 1.971(11) . ?
V12 O36 1.981(11) . ?
V13 O27 1.634(11) . ?
V13 O41 1.934(9) . ?
V13 O25 1.934(10) . ?
V13 O47 1.981(9) . ?
V13 O44 1.978(10) . ?
V14 O12 1.604(11) . ?
V14 O17 1.936(10) . ?
V14 O18 1.963(10) . ?
V14 O23 1.998(9) . ?
V14 O49 2.023(9) . ?
Ni1 Ni5 1.246(6) . ?
Ni1 N3 1.73(2) . ?
Ni1 N1 1.90(2) . ?
Ni1 N2 1.927(17) . ?
Ni1 N4 1.991(17) . ?
Ni1 C3 2.50(3) . ?
Ni2 N6 2.080(12) . ?
Ni2 N6 2.080(12) 2_765 ?
Ni2 N5 2.084(13) 2_765 ?
Ni2 N5 2.084(13) . ?
Ni2 O27 2.101(10) . ?
Ni2 O27 2.101(10) 2_765 ?
Ni3 O21 2.082(10) 2_655 ?
Ni3 O21 2.082(10) . ?
Ni3 N7 2.098(13) . ?
Ni3 N7 2.098(13) 2_655 ?
Ni3 N8 2.100(13) 2_655 ?
Ni3 N8 2.100(13) . ?
Ni4 N12 2.051(13) . ?
Ni4 N11 2.072(13) . ?
Ni4 N9 2.093(14) . ?
Ni4 O10 2.104(10) 1_645 ?
Ni4 O20 2.110(10) . ?
Ni4 N10 2.119(14) . ?
Ni5 N2 1.61(3) . ?
Ni5 O34 2.069(12) . ?
Ni5 N4 2.20(2) . ?
Ni5 N1 2.37(3) . ?
S1 O3 1.356(18) . ?
S1 O1 1.39(3) . ?
S1 O5 1.42(2) . ?
S1 O2 1.46(3) . ?
S1 O7 1.47(2) . ?
S1 O4 1.48(3) . ?
S1 O6 1.50(2) . ?
O1 O4 1.13(3) . ?
O1 O6 1.42(4) . ?
O2 O5 1.40(4) . ?
O2 O4 1.61(4) . ?
O5 O7 1.20(3) . ?
O6 O7 1.55(3) . ?
O10 Ni4 2.104(10) 1_465 ?
N1 C1 1.51(3) . ?
N2 C2 1.49(3) . ?
N3 C3 1.3800(11) . ?
N4 C4 1.44(3) . ?
N5 C5 1.44(2) . ?
N6 C6 1.43(2) . ?
N7 C7 1.41(3) . ?
N8 C8 1.48(3) . ?
N9 C9 1.48(3) . ?
N10 C10 1.48(2) . ?
N11 C11 1.45(2) . ?
N12 C12 1.44(2) . ?
C1 C2 1.49(3) . ?
C3 C4 1.53(3) . ?
C5 C6 1.46(3) 2_765 ?
C6 C5 1.46(3) 2_765 ?
C7 C8 1.43(3) . ?
C9 C10 1.51(3) . ?
C11 C12 1.47(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 As1 O47 103.2(5) . . ?
O31 As1 O32 98.1(5) . . ?
O47 As1 O32 99.4(4) . . ?
O23 As2 O11 100.0(4) . . ?
O23 As2 O42 100.8(5) . . ?
O11 As2 O42 99.9(5) . . ?
O44 As3 O26 97.5(5) . . ?
O44 As3 O32 98.2(4) . . ?
O26 As3 O32 100.1(4) . . ?
O49 As4 O38 100.5(5) . . ?
O49 As4 O11 99.3(4) . . ?
O38 As4 O11 99.2(5) . . ?
O33 As5 O8 98.9(5) . . ?
O33 As5 O40 99.5(5) . . ?
O8 As5 O40 99.0(5) . . ?
O48 As6 O9 99.6(5) . . ?
O48 As6 O19 99.2(5) . . ?
O9 As6 O19 100.5(5) . . ?
O28 As7 O45 100.5(5) . . ?
O28 As7 O40 99.2(5) . . ?
O45 As7 O40 98.6(5) . . ?
O29 As8 O36 100.1(5) . . ?
O29 As8 O19 98.5(5) . . ?
O36 As8 O19 99.7(5) . . ?
O24 V1 O46 108.0(5) . . ?
O24 V1 O25 106.5(5) . . ?
O46 V1 O25 145.5(4) . . ?
O24 V1 O45 105.3(5) . . ?
O46 V1 O45 79.5(4) . . ?
O25 V1 O45 91.6(4) . . ?
O24 V1 O47 107.6(5) . . ?
O46 V1 O47 90.2(4) . . ?
O25 V1 O47 79.2(4) . . ?
O45 V1 O47 147.0(4) . . ?
O24 V1 V10 110.3(4) . . ?
O46 V1 V10 38.2(3) . . ?
O25 V1 V10 126.0(3) . . ?
O45 V1 V10 41.4(3) . . ?
O47 V1 V10 123.0(3) . . ?
O24 V1 V13 112.7(4) . . ?
O46 V1 V13 122.9(3) . . ?
O25 V1 V13 38.8(3) . . ?
O45 V1 V13 123.4(3) . . ?
O47 V1 V13 40.4(3) . . ?
V10 V1 V13 136.98(10) . . ?
O35 V2 O22 108.1(5) . . ?
O35 V2 O41 105.8(5) . . ?
O22 V2 O41 146.0(4) . . ?
O35 V2 O44 105.7(5) . . ?
O22 V2 O44 92.1(4) . . ?
O41 V2 O44 79.4(4) . . ?
O35 V2 O29 106.8(5) . . ?
O22 V2 O29 78.7(4) . . ?
O41 V2 O29 90.9(4) . . ?
O44 V2 O29 147.6(4) . . ?
O35 V2 V13 109.3(4) . . ?
O22 V2 V13 125.8(3) . . ?
O41 V2 V13 39.0(3) . . ?
O44 V2 V13 40.5(3) . . ?
O29 V2 V13 124.3(3) . . ?
O35 V2 V4 112.1(4) . . ?
O22 V2 V4 37.6(3) . . ?
O41 V2 V4 124.9(3) . . ?
O44 V2 V4 123.8(3) . . ?
O29 V2 V4 41.1(3) . . ?
V13 V2 V4 138.63(10) . . ?
O14 V3 O46 107.3(5) . . ?
O14 V3 O37 103.4(5) . . ?
O46 V3 O37 82.3(4) . . ?
O14 V3 O42 100.8(5) . . ?
O46 V3 O42 151.7(4) . . ?
O37 V3 O42 94.9(4) . . ?
O14 V3 O31 101.5(5) . . ?
O46 V3 O31 93.0(4) . . ?
O37 V3 O31 155.0(5) . . ?
O42 V3 O31 77.7(4) . . ?
O14 V3 O7 161.1(6) . . ?
O46 V3 O7 86.2(6) . . ?
O37 V3 O7 91.3(6) . . ?
O42 V3 O7 65.7(6) . . ?
O31 V3 O7 63.8(6) . . ?
O14 V3 V10 111.1(4) . . ?
O46 V3 V10 40.8(3) . . ?
O37 V3 V10 41.5(3) . . ?
O42 V3 V10 129.8(3) . . ?
O31 V3 V10 128.9(3) . . ?
O7 V3 V10 87.7(5) . . ?
O14 V3 V8 114.3(4) . . ?
O46 V3 V8 120.7(3) . . ?
O37 V3 V8 123.9(3) . . ?
O42 V3 V8 40.0(3) . . ?
O31 V3 V8 39.8(3) . . ?
O7 V3 V8 46.9(5) . . ?
V10 V3 V8 134.58(10) . . ?
O20 V4 O22 111.2(5) . . ?
O20 V4 O30 108.7(5) . . ?
O22 V4 O30 86.1(4) . . ?
O20 V4 O29 107.2(5) . . ?
O22 V4 O29 79.4(4) . . ?
O30 V4 O29 144.0(4) . . ?
O20 V4 O48 105.1(5) . . ?
O22 V4 O48 143.6(4) . . ?
O30 V4 O48 79.8(4) . . ?
O29 V4 O48 92.7(4) . . ?
O20 V4 V7 117.2(4) . . ?
O22 V4 V7 42.7(3) . . ?
O30 V4 V7 43.4(3) . . ?
O29 V4 V7 115.4(3) . . ?
O48 V4 V7 116.1(3) . . ?
O20 V4 V2 114.6(4) . . ?
O22 V4 V2 38.0(3) . . ?
O30 V4 V2 117.9(3) . . ?
O29 V4 V2 41.4(3) . . ?
O48 V4 V2 125.3(3) . . ?
V7 V4 V2 77.23(9) . . ?
O20 V4 V5 114.3(4) . . ?
O22 V4 V5 116.3(3) . . ?
O30 V4 V5 38.5(3) . . ?
O29 V4 V5 123.6(3) . . ?
O48 V4 V5 41.4(3) . . ?
V7 V4 V5 77.18(9) . . ?
V2 V4 V5 130.88(9) . . ?
O43 V5 O30 105.5(5) . . ?
O43 V5 O18 104.8(5) . . ?
O30 V5 O18 149.7(5) . . ?
O43 V5 O49 104.4(5) . . ?
O30 V5 O49 93.2(4) . . ?
O18 V5 O49 80.5(4) . . ?
O43 V5 O48 103.2(5) . . ?
O30 V5 O48 78.5(4) . . ?
O18 V5 O48 93.4(4) . . ?
O49 V5 O48 152.4(4) . . ?
O43 V5 V14 111.8(4) . . ?
O30 V5 V14 126.3(3) . . ?
O18 V5 V14 39.3(3) . . ?
O49 V5 V14 41.4(3) . . ?
O48 V5 V14 126.0(3) . . ?
O43 V5 V4 110.5(4) . . ?
O30 V5 V4 37.5(3) . . ?
O18 V5 V4 126.8(3) . . ?
O49 V5 V4 124.9(3) . . ?
O48 V5 V4 41.1(3) . . ?
V14 V5 V4 137.66(10) . . ?
O16 V6 O41 105.2(5) . . ?
O16 V6 O25 104.4(5) . . ?
O41 V6 O25 84.6(4) . . ?
O16 V6 O36 102.9(5) . . ?
O41 V6 O36 91.3(4) . . ?
O25 V6 O36 152.5(5) . . ?
O16 V6 O28 103.6(5) . . ?
O41 V6 O28 150.6(4) . . ?
O25 V6 O28 93.4(4) . . ?
O36 V6 O28 77.0(4) . . ?
O16 V6 V13 111.0(5) . . ?
O41 V6 V13 42.3(3) . . ?
O25 V6 V13 42.3(3) . . ?
O36 V6 V13 127.4(3) . . ?
O28 V6 V13 128.5(3) . . ?
O16 V6 V12 113.3(5) . . ?
O41 V6 V12 121.3(3) . . ?
O25 V6 V12 123.6(3) . . ?
O36 V6 V12 39.0(3) . . ?
O28 V6 V12 38.8(3) . . ?
V13 V6 V12 135.64(11) . . ?
O39 V7 O22 106.9(5) . . ?
O39 V7 O30 103.5(5) . . ?
O22 V7 O30 83.4(4) . . ?
O39 V7 O26 105.8(5) . . ?
O22 V7 O26 91.3(4) . . ?
O30 V7 O26 150.5(4) . . ?
O39 V7 O38 104.5(5) . . ?
O22 V7 O38 148.5(4) . . ?
O30 V7 O38 92.3(4) . . ?
O26 V7 O38 77.3(4) . . ?
O39 V7 V4 109.9(4) . . ?
O22 V7 V4 41.7(3) . . ?
O30 V7 V4 41.7(3) . . ?
O26 V7 V4 127.1(3) . . ?
O38 V7 V4 127.1(3) . . ?
O39 V7 V8 114.9(4) . . ?
O22 V7 V8 120.3(3) . . ?
O30 V7 V8 122.9(3) . . ?
O26 V7 V8 38.4(3) . . ?
O38 V7 V8 39.5(3) . . ?
V4 V7 V8 135.23(11) . . ?
O21 V8 O26 101.4(5) . . ?
O21 V8 O38 102.0(5) . . ?
O26 V8 O38 80.0(4) . . ?
O21 V8 O42 100.0(5) . . ?
O26 V8 O42 158.6(5) . . ?
O38 V8 O42 95.7(4) . . ?
O21 V8 O31 99.7(5) . . ?
O26 V8 O31 97.2(4) . . ?
O38 V8 O31 158.3(5) . . ?
O42 V8 O31 79.0(4) . . ?
O21 V8 O7 164.6(6) . . ?
O26 V8 O7 89.3(6) . . ?
O38 V8 O7 90.7(7) . . ?
O42 V8 O7 69.7(6) . . ?
O31 V8 O7 67.7(7) . . ?
O21 V8 O5 164.9(7) . . ?
O26 V8 O5 65.2(7) . . ?
O38 V8 O5 69.9(9) . . ?
O42 V8 O5 93.6(7) . . ?
O31 V8 O5 89.3(8) . . ?
O7 V8 O5 30.0(7) . . ?
O21 V8 V7 110.9(4) . . ?
O26 V8 V7 39.8(3) . . ?
O38 V8 V7 40.9(3) . . ?
O42 V8 V7 129.8(3) . . ?
O31 V8 V7 130.0(3) . . ?
O7 V8 V7 84.4(5) . . ?
O5 V8 V7 54.5(6) . . ?
O21 V8 V3 112.9(4) . . ?
O26 V8 V3 127.6(3) . . ?
O38 V8 V3 126.4(3) . . ?
O42 V8 V3 40.6(3) . . ?
O31 V8 V3 40.5(3) . . ?
O7 V8 V3 51.8(5) . . ?
O5 V8 V3 81.8(6) . . ?
V7 V8 V3 136.16(11) . . ?
O34 V9 O37 103.9(5) . . ?
O34 V9 O17 102.7(5) . . ?
O37 V9 O17 153.3(5) . . ?
O34 V9 O23 103.9(5) . . ?
O37 V9 O23 92.7(4) . . ?
O17 V9 O23 80.1(4) . . ?
O34 V9 O33 103.8(5) . . ?
O37 V9 O33 80.8(4) . . ?
O17 V9 O33 93.7(4) . . ?
O23 V9 O33 152.3(4) . . ?
O34 V9 V10 111.7(4) . . ?
O37 V9 V10 39.3(3) . . ?
O17 V9 V10 128.0(3) . . ?
O23 V9 V10 124.7(3) . . ?
O33 V9 V10 41.8(3) . . ?
O34 V9 V14 108.5(4) . . ?
O37 V9 V14 128.2(3) . . ?
O17 V9 V14 39.0(3) . . ?
O23 V9 V14 41.1(3) . . ?
O33 V9 V14 126.9(3) . . ?
V10 V9 V14 139.75(11) . . ?
O10 V10 O46 109.0(5) . . ?
O10 V10 O37 109.1(5) . . ?
O46 V10 O37 85.1(4) . . ?
O10 V10 O33 107.0(5) . . ?
O46 V10 O33 144.0(4) . . ?
O37 V10 O33 81.1(4) . . ?
O10 V10 O45 105.1(5) . . ?
O46 V10 O45 79.7(4) . . ?
O37 V10 O45 145.5(4) . . ?
O33 V10 O45 93.3(4) . . ?
O10 V10 V3 116.9(4) . . ?
O46 V10 V3 42.3(3) . . ?
O37 V10 V3 42.8(3) . . ?
O33 V10 V3 116.1(3) . . ?
O45 V10 V3 115.4(3) . . ?
O10 V10 V9 117.5(4) . . ?
O46 V10 V9 115.2(3) . . ?
O37 V10 V9 39.4(3) . . ?
O33 V10 V9 41.9(3) . . ?
O45 V10 V9 124.0(3) . . ?
V3 V10 V9 76.38(9) . . ?
O10 V10 V1 110.8(4) . . ?
O46 V10 V1 38.9(3) . . ?
O37 V10 V1 118.9(3) . . ?
O33 V10 V1 126.3(3) . . ?
O45 V10 V1 40.9(3) . . ?
V3 V10 V1 78.02(9) . . ?
V9 V10 V1 131.44(10) . . ?
O15 V11 O17 105.0(6) . . ?
O15 V11 O18 104.4(5) . . ?
O17 V11 O18 86.2(4) . . ?
O15 V11 O9 102.9(6) . . ?
O17 V11 O9 151.6(5) . . ?
O18 V11 O9 92.4(4) . . ?
O15 V11 O8 103.3(5) . . ?
O17 V11 O8 92.4(4) . . ?
O18 V11 O8 151.6(5) . . ?
O9 V11 O8 75.6(4) . . ?
O15 V11 V14 113.7(5) . . ?
O17 V11 V14 42.8(3) . . ?
O18 V11 V14 43.6(3) . . ?
O9 V11 V14 127.3(3) . . ?
O8 V11 V14 126.7(3) . . ?
O15 V11 V12 108.5(5) . . ?
O17 V11 V12 124.7(3) . . ?
O18 V11 V12 124.7(3) . . ?
O9 V11 V12 37.8(3) . . ?
O8 V11 V12 37.8(3) . . ?
V14 V11 V12 137.80(12) . . ?
O13 V12 O8 105.0(6) . . ?
O13 V12 O9 102.6(6) . . ?
O8 V12 O9 78.8(4) . . ?
O13 V12 O28 106.2(5) . . ?
O8 V12 O28 92.7(4) . . ?
O9 V12 O28 151.2(5) . . ?
O13 V12 O36 105.1(5) . . ?
O8 V12 O36 149.9(5) . . ?
O9 V12 O36 94.3(4) . . ?
O28 V12 O36 79.3(4) . . ?
O13 V12 V6 117.0(5) . . ?
O8 V12 V6 122.4(3) . . ?
O9 V12 V6 123.9(4) . . ?
O28 V12 V6 40.3(3) . . ?
O36 V12 V6 39.9(3) . . ?
O13 V12 V11 109.8(5) . . ?
O8 V12 V11 39.8(3) . . ?
O9 V12 V11 39.0(3) . . ?
O28 V12 V11 125.9(3) . . ?
O36 V12 V11 126.0(3) . . ?
V6 V12 V11 133.15(11) . . ?
O27 V13 O41 108.8(5) . . ?
O27 V13 O25 107.7(5) . . ?
O41 V13 O25 85.2(4) . . ?
O27 V13 O47 108.6(5) . . ?
O41 V13 O47 142.5(4) . . ?
O25 V13 O47 80.3(4) . . ?
O27 V13 O44 108.6(5) . . ?
O41 V13 O44 79.6(4) . . ?
O25 V13 O44 143.4(5) . . ?
O47 V13 O44 91.8(4) . . ?
O27 V13 V6 116.0(4) . . ?
O41 V13 V6 42.3(3) . . ?
O25 V13 V6 42.9(3) . . ?
O47 V13 V6 114.9(3) . . ?
O44 V13 V6 114.3(3) . . ?
O27 V13 V2 113.2(4) . . ?
O41 V13 V2 39.0(3) . . ?
O25 V13 V2 118.2(3) . . ?
O47 V13 V2 124.0(3) . . ?
O44 V13 V2 40.6(3) . . ?
V6 V13 V2 77.50(9) . . ?
O27 V13 V1 114.4(4) . . ?
O41 V13 V1 116.8(3) . . ?
O25 V13 V1 39.4(3) . . ?
O47 V13 V1 40.9(3) . . ?
O44 V13 V1 123.4(3) . . ?
V6 V13 V1 77.38(9) . . ?
V2 V13 V1 132.03(11) . . ?
O12 V14 O17 105.7(5) . . ?
O12 V14 O18 110.7(5) . . ?
O17 V14 O18 86.4(4) . . ?
O12 V14 O23 105.0(5) . . ?
O17 V14 O23 80.6(4) . . ?
O18 V14 O23 144.1(5) . . ?
O12 V14 O49 107.6(5) . . ?
O17 V14 O49 146.6(4) . . ?
O18 V14 O49 79.7(4) . . ?
O23 V14 O49 93.0(4) . . ?
O12 V14 V11 118.8(4) . . ?
O17 V14 V11 43.3(3) . . ?
O18 V14 V11 43.3(3) . . ?
O23 V14 V11 114.3(3) . . ?
O49 V14 V11 114.8(3) . . ?
O12 V14 V9 111.4(4) . . ?
O17 V14 V9 39.3(3) . . ?
O18 V14 V9 117.9(3) . . ?
O23 V14 V9 41.4(3) . . ?
O49 V14 V9 125.7(3) . . ?
V11 V14 V9 76.63(9) . . ?
O12 V14 V5 117.8(4) . . ?
O17 V14 V5 117.9(3) . . ?
O18 V14 V5 38.8(3) . . ?
O23 V14 V5 123.2(3) . . ?
O49 V14 V5 41.0(3) . . ?
V11 V14 V5 76.39(9) . . ?
V9 V14 V5 130.61(11) . . ?
Ni5 Ni1 N3 126.5(7) . . ?
Ni5 Ni1 N1 95.3(8) . . ?
N3 Ni1 N1 92.5(9) . . ?
Ni5 Ni1 N2 56.1(9) . . ?
N3 Ni1 N2 176.6(10) . . ?
N1 Ni1 N2 85.0(9) . . ?
Ni5 Ni1 N4 82.1(9) . . ?
N3 Ni1 N4 92.1(8) . . ?
N1 Ni1 N4 175.4(9) . . ?
N2 Ni1 N4 90.4(8) . . ?
Ni5 Ni1 C3 127.2(7) . . ?
N3 Ni1 C3 32.0(7) . . ?
N1 Ni1 C3 121.8(9) . . ?
N2 Ni1 C3 149.4(8) . . ?
N4 Ni1 C3 62.6(9) . . ?
N6 Ni2 N6 180.0(8) . 2_765 ?
N6 Ni2 N5 82.1(5) . 2_765 ?
N6 Ni2 N5 97.9(5) 2_765 2_765 ?
N6 Ni2 N5 97.9(5) . . ?
N6 Ni2 N5 82.1(5) 2_765 . ?
N5 Ni2 N5 180.0(9) 2_765 . ?
N6 Ni2 O27 90.7(5) . . ?
N6 Ni2 O27 89.3(5) 2_765 . ?
N5 Ni2 O27 88.6(4) 2_765 . ?
N5 Ni2 O27 91.4(4) . . ?
N6 Ni2 O27 89.3(5) . 2_765 ?
N6 Ni2 O27 90.7(5) 2_765 2_765 ?
N5 Ni2 O27 91.4(4) 2_765 2_765 ?
N5 Ni2 O27 88.6(4) . 2_765 ?
O27 Ni2 O27 180.0(6) . 2_765 ?
O21 Ni3 O21 180.0(6) 2_655 . ?
O21 Ni3 N7 87.7(5) 2_655 . ?
O21 Ni3 N7 92.3(5) . . ?
O21 Ni3 N7 92.3(5) 2_655 2_655 ?
O21 Ni3 N7 87.7(5) . 2_655 ?
N7 Ni3 N7 180.0(8) . 2_655 ?
O21 Ni3 N8 86.3(5) 2_655 2_655 ?
O21 Ni3 N8 93.7(5) . 2_655 ?
N7 Ni3 N8 96.9(5) . 2_655 ?
N7 Ni3 N8 83.1(5) 2_655 2_655 ?
O21 Ni3 N8 93.7(5) 2_655 . ?
O21 Ni3 N8 86.3(5) . . ?
N7 Ni3 N8 83.1(5) . . ?
N7 Ni3 N8 96.9(5) 2_655 . ?
N8 Ni3 N8 180.0(9) 2_655 . ?
N12 Ni4 N11 83.5(6) . . ?
N12 Ni4 N9 96.1(6) . . ?
N11 Ni4 N9 179.1(5) . . ?
N12 Ni4 O10 90.7(5) . 1_645 ?
N11 Ni4 O10 91.1(4) . 1_645 ?
N9 Ni4 O10 89.8(4) . 1_645 ?
N12 Ni4 O20 90.5(5) . . ?
N11 Ni4 O20 89.4(5) . . ?
N9 Ni4 O20 89.7(5) . . ?
O10 Ni4 O20 178.7(4) 1_645 . ?
N12 Ni4 N10 177.8(6) . . ?
N11 Ni4 N10 98.0(5) . . ?
N9 Ni4 N10 82.4(5) . . ?
O10 Ni4 N10 87.7(5) 1_645 . ?
O20 Ni4 N10 91.1(5) . . ?
Ni1 Ni5 N2 83.8(9) . . ?
Ni1 Ni5 O34 116.5(5) . . ?
N2 Ni5 O34 159.4(9) . . ?
Ni1 Ni5 N4 63.8(7) . . ?
N2 Ni5 N4 92.5(9) . . ?
O34 Ni5 N4 99.2(6) . . ?
Ni1 Ni5 N1 53.1(6) . . ?
N2 Ni5 N1 78.6(10) . . ?
O34 Ni5 N1 110.3(7) . . ?
N4 Ni5 N1 116.8(9) . . ?
O3 S1 O1 109(2) . . ?
O3 S1 O5 116.8(19) . . ?
O1 S1 O5 134(2) . . ?
O3 S1 O2 101.7(15) . . ?
O1 S1 O2 112.8(17) . . ?
O5 S1 O2 57.9(15) . . ?
O3 S1 O7 117.2(17) . . ?
O1 S1 O7 110.0(19) . . ?
O5 S1 O7 48.9(13) . . ?
O2 S1 O7 106.1(14) . . ?
O3 S1 O4 119.9(18) . . ?
O1 S1 O4 46.3(14) . . ?
O5 S1 O4 105.3(18) . . ?
O2 S1 O4 66.5(16) . . ?
O7 S1 O4 122.6(15) . . ?
O3 S1 O6 100.6(14) . . ?
O1 S1 O6 58.9(17) . . ?
O5 S1 O6 111.1(16) . . ?
O2 S1 O6 157.6(16) . . ?
O7 S1 O6 63.0(14) . . ?
O4 S1 O6 101.8(16) . . ?
O4 O1 S1 71(2) . . ?
O4 O1 O6 130(3) . . ?
S1 O1 O6 64.5(16) . . ?
O5 O2 S1 59.5(15) . . ?
O5 O2 O4 100(2) . . ?
S1 O2 O4 57.3(14) . . ?
O1 O4 S1 62.4(18) . . ?
O1 O4 O2 119(3) . . ?
S1 O4 O2 56.2(14) . . ?
O7 O5 S1 67.8(15) . . ?
O7 O5 O2 129(2) . . ?
S1 O5 O2 62.6(16) . . ?
O7 O5 V8 72.7(17) . . ?
S1 O5 V8 139.1(16) . . ?
O2 O5 V8 150(2) . . ?
O1 O6 S1 56.6(13) . . ?
O1 O6 O7 103.6(19) . . ?
S1 O6 O7 57.6(12) . . ?
O5 O7 S1 63.3(16) . . ?
O5 O7 O6 122(2) . . ?
S1 O7 O6 59.4(11) . . ?
O5 O7 V8 77.3(17) . . ?
S1 O7 V8 139.2(13) . . ?
O6 O7 V8 152.0(16) . . ?
O5 O7 V3 158.4(19) . . ?
S1 O7 V3 138.3(12) . . ?
O6 O7 V3 79.4(11) . . ?
V8 O7 V3 81.3(6) . . ?
As5 O8 V12 136.0(6) . . ?
As5 O8 V11 121.5(6) . . ?
V12 O8 V11 102.3(4) . . ?
As6 O9 V12 134.2(6) . . ?
As6 O9 V11 122.6(6) . . ?
V12 O9 V11 103.1(5) . . ?
V10 O10 Ni4 148.3(6) . 1_465 ?
As2 O11 As4 132.2(6) . . ?
V14 O17 V9 101.7(5) . . ?
V14 O17 V11 93.8(4) . . ?
V9 O17 V11 137.1(6) . . ?
V5 O18 V11 138.0(6) . . ?
V5 O18 V14 101.9(5) . . ?
V11 O18 V14 93.1(4) . . ?
As6 O19 As8 131.8(6) . . ?
V4 O20 Ni4 144.8(7) . . ?
V8 O21 Ni3 159.8(6) . . ?
V4 O22 V2 104.4(5) . . ?
V4 O22 V7 95.6(5) . . ?
V2 O22 V7 143.4(5) . . ?
As2 O23 V14 135.7(5) . . ?
As2 O23 V9 126.7(5) . . ?
V14 O23 V9 97.5(4) . . ?
V13 O25 V6 94.7(4) . . ?
V13 O25 V1 101.8(5) . . ?
V6 O25 V1 140.1(6) . . ?
As3 O26 V8 134.1(5) . . ?
As3 O26 V7 123.6(5) . . ?
V8 O26 V7 101.9(5) . . ?
V13 O27 Ni2 140.1(6) . . ?
As7 O28 V12 136.4(6) . . ?
As7 O28 V6 121.8(6) . . ?
V12 O28 V6 100.9(4) . . ?
As8 O29 V4 137.3(6) . . ?
As8 O29 V2 124.9(5) . . ?
V4 O29 V2 97.5(4) . . ?
V4 O30 V5 104.0(5) . . ?
V4 O30 V7 94.9(5) . . ?
V5 O30 V7 139.8(5) . . ?
As1 O31 V8 135.8(6) . . ?
As1 O31 V3 121.4(5) . . ?
V8 O31 V3 99.7(5) . . ?
As1 O32 As3 132.4(6) . . ?
As5 O33 V9 125.3(5) . . ?
As5 O33 V10 136.2(5) . . ?
V9 O33 V10 96.3(4) . . ?
V9 O34 Ni5 153.1(7) . . ?
As8 O36 V12 134.7(6) . . ?
As8 O36 V6 123.6(6) . . ?
V12 O36 V6 101.1(4) . . ?
V10 O37 V9 101.4(5) . . ?
V10 O37 V3 95.7(4) . . ?
V9 O37 V3 137.0(6) . . ?
As4 O38 V8 136.9(6) . . ?
As4 O38 V7 123.2(5) . . ?
V8 O38 V7 99.6(5) . . ?
As5 O40 As7 132.4(6) . . ?
V13 O41 V2 102.0(5) . . ?
V13 O41 V6 95.4(4) . . ?
V2 O41 V6 143.4(6) . . ?
As2 O42 V8 134.5(6) . . ?
As2 O42 V3 122.9(5) . . ?
V8 O42 V3 99.4(4) . . ?
As3 O44 V2 123.9(5) . . ?
As3 O44 V13 137.1(5) . . ?
V2 O44 V13 98.9(4) . . ?
As7 O45 V1 125.5(5) . . ?
As7 O45 V10 136.5(6) . . ?
V1 O45 V10 97.8(5) . . ?
V10 O46 V1 102.9(5) . . ?
V10 O46 V3 96.9(4) . . ?
V1 O46 V3 144.8(5) . . ?
As1 O47 V13 136.2(5) . . ?
As1 O47 V1 125.0(5) . . ?
V13 O47 V1 98.6(4) . . ?
As6 O48 V4 136.1(5) . . ?
As6 O48 V5 124.4(5) . . ?
V4 O48 V5 97.6(4) . . ?
As4 O49 V5 125.4(5) . . ?
As4 O49 V14 135.8(5) . . ?
V5 O49 V14 97.6(4) . . ?
C1 N1 Ni1 110.3(15) . . ?
C1 N1 Ni5 84.9(13) . . ?
Ni1 N1 Ni5 31.6(4) . . ?
C2 N2 Ni5 119.7(16) . . ?
C2 N2 Ni1 114.2(13) . . ?
Ni5 N2 Ni1 40.0(5) . . ?
C3 N3 Ni1 106.5(18) . . ?
C4 N4 Ni1 101.4(14) . . ?
C4 N4 Ni5 115.0(14) . . ?
Ni1 N4 Ni5 34.2(3) . . ?
C5 N5 Ni2 108.4(12) . . ?
C6 N6 Ni2 111.4(11) . . ?
C7 N7 Ni3 110.4(11) . . ?
C8 N8 Ni3 107.5(11) . . ?
C9 N9 Ni4 107.9(11) . . ?
C10 N10 Ni4 107.2(11) . . ?
C11 N11 Ni4 109.8(11) . . ?
C12 N12 Ni4 109.3(11) . . ?
C2 C1 N1 108.8(18) . . ?
C1 C2 N2 105(2) . . ?
N3 C3 C4 109(2) . . ?
N3 C3 Ni1 41.6(12) . . ?
C4 C3 Ni1 79.3(15) . . ?
N4 C4 C3 106(2) . . ?
N5 C5 C6 113.6(17) . 2_765 ?
N6 C6 C5 113.1(16) . 2_765 ?
N7 C7 C8 114.1(18) . . ?
C7 C8 N8 117.9(18) . . ?
N9 C9 C10 108.1(14) . . ?
N10 C10 C9 107.5(14) . . ?
N11 C11 C12 111.2(16) . . ?
N12 C12 C11 114.1(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        23.28
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.270

####################################################################### 
# 
# 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_bac013
_database_code_depnum_ccdc_archive 'CCDC 2108861'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cl4 Fe2 N12 O'
_chemical_formula_weight         894.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.410(4)
_cell_length_b                   9.221(5)
_cell_length_c                   11.896(6)
_cell_angle_alpha                81.328(7)
_cell_angle_beta                 80.254(7)
_cell_angle_gamma                83.965(8)
_cell_volume                     895.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    866
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      22.90

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   0.6667
_exptl_transmission_factor_max   0.7449
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2879
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         23.208
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.684
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.684
_reflns_number_total             2212
_reflns_number_gt                1614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0657P)²+10.9547P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2212
_refine_ls_number_parameters     250
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 -0.07455(15) 0.59866(16) 0.87388(13) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.1276(11) 0.3653(10) 0.7387(8) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.3911(11) 0.3632(11) 0.6654(8) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.2714(11) 0.5592(10) 0.7516(8) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.2705(10) 0.6982(9) 0.7950(8) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4045(11) 0.7766(11) 0.7789(9) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.5056 0.7397 0.7404 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3882(13) 0.9118(11) 0.8205(9) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.4781 0.9695 0.8092 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2432(12) 0.9606(11) 0.8772(10) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.2302 1.0525 0.9060 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1140(11) 0.8734(11) 0.8924(9) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.0136 0.9065 0.9342 0.037 Uiso 1 1 calc R U . . .
C9 C -0.2919(11) 0.3355(12) 0.8741(9) 0.032(3) Uani 1 1 d . . . . .
H9 H -0.3749 0.3933 0.9158 0.039 Uiso 1 1 calc R U . . .
C10 C -0.3244(12) 0.1967(12) 0.8552(9) 0.037(3) Uani 1 1 d . . . . .
H10 H -0.4274 0.1611 0.8843 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2054(11) 0.1107(12) 0.7936(9) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.2249 0.0162 0.7789 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0595(11) 0.1668(10) 0.7548(7) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.0241 0.1107 0.7121 0.028 Uiso 1 1 calc R U . . .
C13 C -0.0309(10) 0.3041(10) 0.7767(8) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.5403(11) 0.2942(12) 0.6005(8) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.6650(13) 0.0978(13) 0.5197(10) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.6618 0.0003 0.5036 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8086(12) 0.1657(11) 0.4810(9) 0.036(3) Uani 1 1 d . . . . .
H16 H 0.8992 0.1177 0.4381 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8136(12) 0.3049(13) 0.5076(9) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.9098 0.3545 0.4847 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6772(11) 0.3731(11) 0.5684(8) 0.028(2) Uani 1 1 d . . . . .
H18 H 0.6773 0.4696 0.5873 0.034 Uiso 1 1 calc R U . . .
N1 N 0.1295(9) 0.4985(9) 0.7715(6) 0.0276(19) Uani 1 1 d . . . . .
N2 N 0.2551(8) 0.2939(8) 0.6840(6) 0.0256(19) Uani 1 1 d . . . . .
N3 N 0.4060(9) 0.4930(9) 0.6995(7) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.1244(9) 0.7460(8) 0.8512(7) 0.0258(19) Uani 1 1 d . . . . .
N5 N -0.1470(8) 0.3913(8) 0.8353(6) 0.0236(18) Uani 1 1 d . . . . .
N6 N 0.5336(9) 0.1590(9) 0.5767(7) 0.035(2) Uani 1 1 d . . . . .
Cl2 Cl -0.1628(3) 0.7205(3) 0.6998(2) 0.0394(7) Uani 1 1 d . . . . .
Cl1 Cl -0.2912(3) 0.7162(3) 0.9849(2) 0.0410(7) Uani 1 1 d . . . . .
O1 O 0.0000 0.5000 1.0000 0.035(2) Uani 1 2 d S U P . .


_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 O1 1.8051(17) . ?
Fe1 N1 2.140(8) . ?
Fe1 N5 2.200(7) . ?
Fe1 N4 2.221(8) . ?
Fe1 Cl1 2.332(3) . ?
Fe1 Cl2 2.396(3) . ?
C1 N2 1.323(12) . ?
C1 N1 1.346(12) . ?
C1 C13 1.476(13) . ?
C2 N2 1.338(12) . ?
C2 N3 1.344(12) . ?
C2 C14 1.493(12) . ?
C3 N3 1.330(12) . ?
C3 N1 1.341(12) . ?
C3 C4 1.451(13) . ?
C4 N4 1.360(11) . ?
C4 C5 1.373(13) . ?
C5 C6 1.395(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.357(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(14) . ?
C7 H7 0.9500 . ?
C8 N4 1.329(12) . ?
C8 H8 0.9500 . ?
C9 N5 1.354(11) . ?
C9 C10 1.395(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(12) . ?
C12 H12 0.9500 . ?
C13 N5 1.364(11) . ?
C14 N6 1.328(12) . ?
C14 C18 1.394(13) . ?
C15 N6 1.316(13) . ?
C15 C16 1.395(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O1 Fe1 1.8051(17) 2_567 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 88.1(2) . . ?
O1 Fe1 N5 89.6(2) . . ?
N1 Fe1 N5 72.7(3) . . ?
O1 Fe1 N4 88.9(2) . . ?
N1 Fe1 N4 73.0(3) . . ?
N5 Fe1 N4 145.7(3) . . ?
O1 Fe1 Cl1 92.17(10) . . ?
N1 Fe1 Cl1 177.7(2) . . ?
N5 Fe1 Cl1 109.6(2) . . ?
N4 Fe1 Cl1 104.7(2) . . ?
O1 Fe1 Cl2 176.67(10) . . ?
N1 Fe1 Cl2 88.7(2) . . ?
N5 Fe1 Cl2 88.7(2) . . ?
N4 Fe1 Cl2 90.9(2) . . ?
Cl1 Fe1 Cl2 91.10(11) . . ?
N2 C1 N1 124.1(8) . . ?
N2 C1 C13 123.7(8) . . ?
N1 C1 C13 112.1(8) . . ?
N2 C2 N3 125.5(8) . . ?
N2 C2 C14 118.6(8) . . ?
N3 C2 C14 115.9(8) . . ?
N3 C3 N1 122.0(9) . . ?
N3 C3 C4 122.1(8) . . ?
N1 C3 C4 115.9(8) . . ?
N4 C4 C5 122.7(8) . . ?
N4 C4 C3 114.2(7) . . ?
C5 C4 C3 123.1(8) . . ?
C4 C5 C6 118.2(9) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 119.7(9) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 118.7(9) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N4 C8 C7 123.1(9) . . ?
N4 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N5 C9 C10 122.7(9) . . ?
N5 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 119.7(10) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 117.6(10) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 121.2(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
N5 C13 C12 122.2(8) . . ?
N5 C13 C1 115.7(8) . . ?
C12 C13 C1 122.1(8) . . ?
N6 C14 C18 123.8(8) . . ?
N6 C14 C2 117.0(8) . . ?
C18 C14 C2 119.2(9) . . ?
N6 C15 C16 124.7(10) . . ?
N6 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C17 C16 C15 117.2(9) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 119.7(10) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C14 117.4(10) . . ?
C17 C18 H18 121.3 . . ?
C14 C18 H18 121.3 . . ?
C3 N1 C1 117.6(8) . . ?
C3 N1 Fe1 119.6(7) . . ?
C1 N1 Fe1 122.1(6) . . ?
C1 N2 C2 114.5(8) . . ?
C3 N3 C2 116.3(8) . . ?
C8 N4 C4 117.6(8) . . ?
C8 N4 Fe1 125.3(6) . . ?
C4 N4 Fe1 117.0(6) . . ?
C9 N5 C13 116.7(8) . . ?
C9 N5 Fe1 125.8(6) . . ?
C13 N5 Fe1 117.2(6) . . ?
C15 N6 C14 117.1(9) . . ?
Fe1 O1 Fe1 180.0 2_567 . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_V_3725_Darii
_database_code_depnum_ccdc_archive 'CCDC 2109057'
loop_
_audit_author_name
_audit_author_address
'Victor Kravtsov'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Cl Mn N6 O4'
_chemical_formula_weight         553.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8127(6)
_cell_length_b                   10.9546(5)
_cell_length_c                   15.1293(6)
_cell_angle_alpha                71.115(4)
_cell_angle_beta                 81.894(4)
_cell_angle_gamma                68.777(5)
_cell_volume                     1287.75(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2109
_cell_measurement_theta_min      3.3260
_cell_measurement_theta_max      27.5650

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            7205
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         25.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4782
_reflns_number_gt                3584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+0.0213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4782
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.16310(5) 0.84168(4) 0.27876(3) 0.03549(17) Uani 1 1 d . . . . .
Cl1 Cl 1.01691(11) 0.69831(8) 0.25614(5) 0.0522(2) Uani 1 1 d . . . . .
O1 O 1.2734(2) 0.9860(2) 0.30600(13) 0.0443(5) Uani 1 1 d . . . . .
H1O1 H 1.3187 0.9588 0.3560 0.066 Uiso 1 1 calc R U . . .
O2 O 1.3353(3) 0.8281(2) 0.15679(14) 0.0523(6) Uani 1 1 d . . . . .
O3 O 1.4231(3) 0.6834(2) 0.29222(14) 0.0535(6) Uani 1 1 d . . . . .
N1 N 1.1587(3) 0.7552(2) 0.44613(15) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.9299(3) 0.9629(2) 0.34412(14) 0.0308(5) Uani 1 1 d . . . . .
N3 N 1.0003(3) 1.0413(2) 0.16423(15) 0.0373(6) Uani 1 1 d . . . . .
N4 N 0.7663(3) 0.9988(2) 0.47769(15) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.6733(3) 1.1372(2) 0.32527(15) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.4900(3) 1.1493(2) 0.55225(16) 0.0379(6) Uani 1 1 d . . . . .
C1 C 1.2776(4) 0.6488(3) 0.49478(19) 0.0363(7) Uani 1 1 d . . . . .
H1 H 1.3692 0.6068 0.4626 0.044 Uiso 1 1 calc R U . . .
C2 C 1.2703(4) 0.5983(3) 0.5912(2) 0.0427(7) Uani 1 1 d . . . . .
H2 H 1.3547 0.5229 0.6229 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1369(4) 0.6609(3) 0.6392(2) 0.0439(8) Uani 1 1 d . . . . .
H3 H 1.1303 0.6286 0.7041 0.053 Uiso 1 1 calc R U . . .
C4 C 1.0121(4) 0.7727(3) 0.59063(18) 0.0370(7) Uani 1 1 d . . . . .
H4 H 0.9208 0.8176 0.6216 0.044 Uiso 1 1 calc R U . . .
C5 C 1.0286(3) 0.8150(3) 0.49409(18) 0.0296(6) Uani 1 1 d . . . . .
C6 C 0.9002(3) 0.9321(3) 0.43633(18) 0.0292(6) Uani 1 1 d . . . . .
C7 C 0.8138(3) 1.0664(3) 0.29203(18) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.6562(3) 1.1005(3) 0.41887(19) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.8481(4) 1.1064(3) 0.18993(19) 0.0355(7) Uani 1 1 d . . . . .
C10 C 0.7328(4) 1.2047(3) 0.1278(2) 0.0485(8) Uani 1 1 d . . . . .
H10 H 0.6281 1.2472 0.1482 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7782(4) 1.2383(3) 0.0335(2) 0.0564(9) Uani 1 1 d . . . . .
H11 H 0.7032 1.3031 -0.0107 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9340(4) 1.1752(3) 0.0063(2) 0.0536(9) Uani 1 1 d . . . . .
H12 H 0.9670 1.1981 -0.0563 0.064 Uiso 1 1 calc R U . . .
C13 C 1.0416(4) 1.0771(3) 0.0730(2) 0.0453(8) Uani 1 1 d . . . . .
H13 H 1.1472 1.0341 0.0541 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5059(3) 1.1829(3) 0.45834(18) 0.0319(6) Uani 1 1 d . . . . .
C15 C 0.3902(4) 1.2908(3) 0.4007(2) 0.0417(7) Uani 1 1 d . . . . .
H15 H 0.4048 1.3114 0.3361 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2533(4) 1.3679(3) 0.4395(2) 0.0473(8) Uani 1 1 d . . . . .
H16 H 0.1753 1.4421 0.4018 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2341(4) 1.3329(3) 0.5353(2) 0.0448(8) Uani 1 1 d . . . . .
H17 H 0.1416 1.3810 0.5638 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3562(4) 1.2241(3) 0.5880(2) 0.0429(7) Uani 1 1 d . . . . .
H18 H 0.3437 1.2018 0.6527 0.051 Uiso 1 1 calc R U . . .
C19 C 1.3533(5) 1.0667(4) 0.2370(2) 0.0710(12) Uani 1 1 d . . . . .
H19A H 1.4643 1.0116 0.2290 0.106 Uiso 1 1 calc R U . . .
H19B H 1.3510 1.1426 0.2564 0.106 Uiso 1 1 calc R U . . .
H19C H 1.2987 1.1004 0.1788 0.106 Uiso 1 1 calc R U . . .
C20 C 1.4465(4) 0.7333(3) 0.2061(2) 0.0419(7) Uani 1 1 d . . . . .
C21 C 1.6126(4) 0.6754(4) 0.1625(2) 0.0530(9) Uani 1 1 d . . . . .
H21 H 1.6954 0.6518 0.2079 0.064 Uiso 1 1 calc R U . . .
C22 C 1.6462(5) 0.7797(5) 0.0743(3) 0.1037(17) Uani 1 1 d . . . . .
H22A H 1.7547 0.7420 0.0509 0.156 Uiso 1 1 calc R U . . .
H22B H 1.6359 0.8617 0.0885 0.156 Uiso 1 1 calc R U . . .
H22C H 1.5694 0.8011 0.0278 0.156 Uiso 1 1 calc R U . . .
C23 C 1.6231(5) 0.5456(4) 0.1434(3) 0.0749(12) Uani 1 1 d . . . . .
H23A H 1.5914 0.4858 0.1988 0.112 Uiso 1 1 calc R U . . .
H23B H 1.7330 0.5007 0.1254 0.112 Uiso 1 1 calc R U . . .
H23C H 1.5517 0.5678 0.0939 0.112 Uiso 1 1 calc R U . . .
O4 O 0.2304(9) 0.4509(5) 0.1788(4) 0.231(3) Uani 1 1 d . . . . .
H4A H 0.2029 0.5297 0.1812 0.347 Uiso 1 1 calc R U . . .
C24 C 0.1407(9) 0.4457(6) 0.1214(4) 0.133(2) Uani 1 1 d . . . . .
H24A H 0.0439 0.4310 0.1536 0.200 Uiso 1 1 calc R U . . .
H24B H 0.1996 0.3717 0.0957 0.200 Uiso 1 1 calc R U . . .
H24C H 0.1112 0.5305 0.0719 0.200 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
Mn1 O2 2.226(2) . ?
Mn1 O1 2.2943(19) . ?
Mn1 N2 2.295(2) . ?
Mn1 O3 2.307(2) . ?
Mn1 N1 2.399(2) . ?
Mn1 N3 2.412(2) . ?
Mn1 Cl1 2.4860(9) . ?
Mn1 C20 2.604(3) . ?
O1 C19 1.419(4) . ?
O2 C20 1.251(3) . ?
O3 C20 1.258(3) . ?
N1 C1 1.333(3) . ?
N1 C5 1.342(3) . ?
N2 C7 1.327(3) . ?
N2 C6 1.336(3) . ?
N3 C9 1.341(4) . ?
N3 C13 1.342(4) . ?
N4 C6 1.335(3) . ?
N4 C8 1.339(3) . ?
N5 C7 1.330(3) . ?
N5 C8 1.343(3) . ?
N6 C18 1.327(4) . ?
N6 C14 1.348(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.480(4) . ?
C7 C9 1.482(4) . ?
C8 C14 1.479(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.368(5) . ?
C12 C13 1.380(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.377(4) . ?
C17 C18 1.382(4) . ?
C20 C21 1.518(4) . ?
C21 C23 1.509(5) . ?
C21 C22 1.524(5) . ?
O4 C24 1.281(6) . ?

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
O2 Mn1 O1 88.12(8) . . ?
O2 Mn1 N2 149.38(7) . . ?
O1 Mn1 N2 84.56(8) . . ?
O2 Mn1 O3 57.54(7) . . ?
O1 Mn1 O3 86.70(8) . . ?
N2 Mn1 O3 150.87(8) . . ?
O2 Mn1 N1 140.36(8) . . ?
O1 Mn1 N1 83.05(7) . . ?
N2 Mn1 N1 68.05(7) . . ?
O3 Mn1 N1 83.35(8) . . ?
O2 Mn1 N3 81.95(8) . . ?
O1 Mn1 N3 86.06(7) . . ?
N2 Mn1 N3 67.93(8) . . ?
O3 Mn1 N3 139.02(8) . . ?
N1 Mn1 N3 135.40(8) . . ?
O2 Mn1 Cl1 96.93(6) . . ?
O1 Mn1 Cl1 174.13(6) . . ?
N2 Mn1 Cl1 89.57(6) . . ?
O3 Mn1 Cl1 98.53(6) . . ?
N1 Mn1 Cl1 94.85(6) . . ?
N3 Mn1 Cl1 91.66(6) . . ?
O2 Mn1 C20 28.67(8) . . ?
O1 Mn1 C20 86.31(9) . . ?
N2 Mn1 C20 170.81(9) . . ?
O3 Mn1 C20 28.88(8) . . ?
N1 Mn1 C20 111.93(9) . . ?
N3 Mn1 C20 110.34(9) . . ?
Cl1 Mn1 C20 99.55(7) . . ?
C19 O1 Mn1 124.6(2) . . ?
C20 O2 Mn1 92.68(18) . . ?
C20 O3 Mn1 88.74(17) . . ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Mn1 123.67(19) . . ?
C5 N1 Mn1 118.71(16) . . ?
C7 N2 C6 115.8(2) . . ?
C7 N2 Mn1 121.75(18) . . ?
C6 N2 Mn1 122.47(17) . . ?
C9 N3 C13 117.5(2) . . ?
C9 N3 Mn1 117.68(17) . . ?
C13 N3 Mn1 123.9(2) . . ?
C6 N4 C8 114.7(2) . . ?
C7 N5 C8 115.1(2) . . ?
C18 N6 C14 117.0(2) . . ?
N1 C1 C2 122.7(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C5 117.4(3) . . ?
N1 C5 C4 123.6(2) . . ?
N1 C5 C6 115.2(2) . . ?
C4 C5 C6 121.2(3) . . ?
N4 C6 N2 124.8(2) . . ?
N4 C6 C5 119.6(2) . . ?
N2 C6 C5 115.6(2) . . ?
N2 C7 N5 124.7(2) . . ?
N2 C7 C9 116.5(2) . . ?
N5 C7 C9 118.7(2) . . ?
N4 C8 N5 124.9(3) . . ?
N4 C8 C14 118.6(2) . . ?
N5 C8 C14 116.5(2) . . ?
N3 C9 C10 123.5(3) . . ?
N3 C9 C7 114.4(2) . . ?
C10 C9 C7 122.1(3) . . ?
C9 C10 C11 117.8(3) . . ?
C12 C11 C10 119.5(3) . . ?
C11 C12 C13 119.0(3) . . ?
N3 C13 C12 122.7(3) . . ?
N6 C14 C15 122.3(3) . . ?
N6 C14 C8 116.8(2) . . ?
C15 C14 C8 120.8(3) . . ?
C16 C15 C14 119.5(3) . . ?
C17 C16 C15 118.7(3) . . ?
C16 C17 C18 118.1(3) . . ?
N6 C18 C17 124.3(3) . . ?
O2 C20 O3 121.0(3) . . ?
O2 C20 C21 120.2(3) . . ?
O3 C20 C21 118.8(3) . . ?
O2 C20 Mn1 58.65(16) . . ?
O3 C20 Mn1 62.37(16) . . ?
C21 C20 Mn1 177.8(2) . . ?
C23 C21 C20 109.1(3) . . ?
C23 C21 C22 111.6(3) . . ?
C20 C21 C22 111.7(3) . . ?

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
O1 H1O1 N6 0.82 2.08 2.848(3) 155.9 2_776
O4 H4A Cl1 0.82 2.45 3.161(5) 145.1 1_455

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_am-343_a
_database_code_depnum_ccdc_archive 'CCDC 2108862'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Cl2 Fe N6 O2'
_chemical_formula_weight         475.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7197(17)
_cell_length_b                   9.1076(18)
_cell_length_c                   13.374(3)
_cell_angle_alpha                106.09(3)
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                100.60(3)
_cell_volume                     975.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5079
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      24.44

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0556
_exptl_absorpt_correction_T_max  0.1644
_exptl_absorpt_process_details   
; 
   STOE & Cie GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            12311
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3438
_reflns_number_gt                2976
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
; 
   STOE & Cie GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
; 
   STOE & Cie GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
; 
   STOE & Cie GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany 
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  
; 
   STOE & Cie GmbH 
   Hilpertstr. 10 
   D-64295 Darmstadt 
   Germany
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020 
;

_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)+(0.1821P)²+0.3387P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3438
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.2299
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.56193(7) 0.53631(7) 0.85578(5) 0.0456(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65308(13) 0.59524(14) 0.71422(9) 0.0499(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73477(14) 0.71086(14) 1.00874(9) 0.0537(4) Uani 1 1 d . . . . .
C1 C 0.3557(6) 0.7916(6) 0.8941(4) 0.0507(11) Uani 1 1 d . . . . .
H1 H 0.4544 0.8611 0.9305 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2220(6) 0.8512(6) 0.8847(4) 0.0530(11) Uani 1 1 d . . . . .
H2 H 0.2301 0.9583 0.9146 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0753(6) 0.7489(6) 0.8299(4) 0.0538(11) Uani 1 1 d . . . . .
H3 H -0.0170 0.7861 0.8222 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0674(6) 0.5899(6) 0.7867(4) 0.0493(10) Uani 1 1 d . . . . .
H4 H -0.0302 0.5188 0.7499 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2065(5) 0.5392(5) 0.7991(4) 0.0450(10) Uani 1 1 d . . . . .
C6 C 0.2117(5) 0.3712(5) 0.7593(4) 0.0453(10) Uani 1 1 d . . . . .
C7 C 0.1045(5) 0.1114(5) 0.6805(4) 0.0453(10) Uani 1 1 d . . . . .
C8 C 0.3699(5) 0.1988(5) 0.7559(4) 0.0446(10) Uani 1 1 d . . . . .
C9 C 0.5317(5) 0.1803(5) 0.7930(4) 0.0439(9) Uani 1 1 d . . . . .
C10 C 0.5652(5) 0.0334(6) 0.7755(4) 0.0477(10) Uani 1 1 d . . . . .
H10 H 0.4862 -0.0584 0.7377 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7207(5) 0.0279(6) 0.8163(4) 0.0513(11) Uani 1 1 d . . . . .
H11 H 0.7476 -0.0684 0.8066 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8358(5) 0.1678(6) 0.8717(4) 0.0500(11) Uani 1 1 d . . . . .
H12 H 0.9408 0.1664 0.8990 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7914(5) 0.3085(6) 0.8854(4) 0.0498(11) Uani 1 1 d . . . . .
H13 H 0.8684 0.4017 0.9231 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0315(5) -0.0237(5) 0.6181(4) 0.0460(10) Uani 1 1 d . . . . .
C15 C -0.0102(5) -0.1769(6) 0.5887(4) 0.0475(10) Uani 1 1 d . . . . .
H15 H 0.0896 -0.1963 0.6088 0.057 Uiso 1 1 calc R U . . .
C16 C -0.1405(6) -0.2983(6) 0.5295(4) 0.0517(11) Uani 1 1 d . . . . .
H16 H -0.1300 -0.4015 0.5096 0.062 Uiso 1 1 calc R U . . .
C17 C -0.2871(5) -0.2662(6) 0.4997(4) 0.0501(11) Uani 1 1 d . . . . .
H17 H -0.3766 -0.3467 0.4596 0.060 Uiso 1 1 calc R U . . .
C18 C -0.2966(5) -0.1104(6) 0.5315(4) 0.0496(11) Uani 1 1 d . . . . .
H18 H -0.3951 -0.0885 0.5112 0.059 Uiso 1 1 calc R U . . .
N1 N 0.3505(4) 0.6383(4) 0.8534(3) 0.0472(9) Uani 1 1 d . . . . .
N2 N 0.3586(4) 0.3483(4) 0.7797(3) 0.0458(9) Uani 1 1 d . . . . .
N3 N 0.6426(4) 0.3165(4) 0.8468(3) 0.0456(8) Uani 1 1 d . . . . .
N4 N 0.0805(4) 0.2577(4) 0.7091(3) 0.0452(9) Uani 1 1 d . . . . .
N5 N 0.2468(4) 0.0760(5) 0.7062(3) 0.0466(9) Uani 1 1 d . . . . .
N6 N -0.1726(4) 0.0103(5) 0.5895(3) 0.0473(9) Uani 1 1 d . . . . .
O1 O 0.3202(4) 0.6767(4) 0.6161(3) 0.0589(9) Uani 1 1 d . . . . .
H1A H 0.3326 0.7161 0.5624 0.071 Uiso 1 1 d R U . . .
H1B H 0.4141 0.6614 0.6407 0.071 Uiso 1 1 d R U . . .
O2 O 0.3176(4) 0.7435(4) 0.4255(3) 0.0623(9) Uani 1 1 d . . . . .
H2A H 0.2984 0.6519 0.3727 0.075 Uiso 1 1 d R U . . .
H2B H 0.2484 0.7771 0.3969 0.075 Uiso 1 1 d 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 N2 2.102(4) . ?
Fe1 N1 2.211(4) . ?
Fe1 N3 2.220(4) . ?
Fe1 Cl2 2.2930(17) . ?
Fe1 Cl1 2.3278(14) . ?
C1 N1 1.340(6) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.353(6) . ?
C5 C6 1.486(6) . ?
C6 N4 1.323(6) . ?
C6 N2 1.331(6) . ?
C7 N4 1.346(6) . ?
C7 N5 1.351(6) . ?
C7 C14 1.475(6) . ?
C8 N5 1.323(6) . ?
C8 N2 1.337(6) . ?
C8 C9 1.470(6) . ?
C9 N3 1.350(6) . ?
C9 C10 1.387(7) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.336(6) . ?
C13 H13 0.9300 . ?
C14 N6 1.342(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.374(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9300 . ?
C18 N6 1.337(6) . ?
C18 H18 0.9300 . ?
O1 H1A 0.9000 . ?
O1 H1B 0.8797 . ?
O2 H2A 0.8966 . ?
O2 H2B 0.8112 . ?

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 Fe1 N1 73.07(14) . . ?
N2 Fe1 N3 73.40(14) . . ?
N1 Fe1 N3 144.01(14) . . ?
N2 Fe1 Cl2 150.44(12) . . ?
N1 Fe1 Cl2 100.83(11) . . ?
N3 Fe1 Cl2 101.82(11) . . ?
N2 Fe1 Cl1 103.62(12) . . ?
N1 Fe1 Cl1 100.67(11) . . ?
N3 Fe1 Cl1 99.54(11) . . ?
Cl2 Fe1 Cl1 105.94(5) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C6 113.9(4) . . ?
C4 C5 C6 123.5(4) . . ?
N4 C6 N2 124.5(4) . . ?
N4 C6 C5 121.9(4) . . ?
N2 C6 C5 113.6(4) . . ?
N4 C7 N5 124.7(4) . . ?
N4 C7 C14 119.6(4) . . ?
N5 C7 C14 115.7(4) . . ?
N5 C8 N2 123.8(4) . . ?
N5 C8 C9 121.9(4) . . ?
N2 C8 C9 114.2(4) . . ?
N3 C9 C10 123.2(4) . . ?
N3 C9 C8 114.8(4) . . ?
C10 C9 C8 122.0(4) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N3 C13 C12 122.8(4) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N6 C14 C15 122.9(4) . . ?
N6 C14 C7 116.3(4) . . ?
C15 C14 C7 120.7(4) . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
N6 C18 C17 123.8(4) . . ?
N6 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C1 N1 C5 117.7(4) . . ?
C1 N1 Fe1 125.1(3) . . ?
C5 N1 Fe1 116.9(3) . . ?
C6 N2 C8 116.6(4) . . ?
C6 N2 Fe1 122.1(3) . . ?
C8 N2 Fe1 121.2(3) . . ?
C13 N3 C9 118.0(4) . . ?
C13 N3 Fe1 125.8(3) . . ?
C9 N3 Fe1 116.1(3) . . ?
C6 N4 C7 114.8(4) . . ?
C8 N5 C7 115.2(4) . . ?
C18 N6 C14 117.2(4) . . ?
H1A O1 H1B 105.9 . . ?
H2A O2 H2B 96.2 . . ?

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
O1 H1A O2 0.90 1.90 2.777(6) 163.7 .
O1 H1B Cl1 0.88 2.40 3.278(4) 173.2 .
O2 H2A Cl1 0.90 2.38 3.214(4) 154.8 2_666
O2 H2B N6 0.81 2.13 2.806(5) 140.8 2_566

_refine_diff_density_max         0.682
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.133

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_am10
_database_code_depnum_ccdc_archive 'CCDC 2108864'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H152 Fe7 N6 O37'
_chemical_formula_weight         2349.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6917(11)
_cell_length_b                   18.5226(17)
_cell_length_c                   24.683(2)
_cell_angle_alpha                93.070(2)
_cell_angle_beta                 93.369(2)
_cell_angle_gamma                97.272(2)
_cell_volume                     5735.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7624
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.69

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58376
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         24.41
_reflns_number_total             18881
_reflns_number_gt                14422
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+9.2640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18881
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22477(5) 0.55352(3) 0.17245(2) 0.02032(15) Uani 1 1 d . . .
Fe2 Fe 0.33956(4) 0.46766(3) 0.23995(2) 0.01633(14) Uani 1 1 d . . .
Fe3 Fe 0.41831(5) 0.65350(3) 0.24455(2) 0.02281(15) Uani 1 1 d . . .
Fe4 Fe 0.06962(4) 0.42617(3) 0.24233(2) 0.01544(14) Uani 1 1 d . . .
Fe5 Fe 0.02253(4) 0.33484(3) 0.33920(2) 0.01609(14) Uani 1 1 d . . .
Fe6 Fe -0.14723(5) 0.18667(3) 0.28770(2) 0.01912(14) Uani 1 1 d . . .
Fe7 Fe 0.09518(5) 0.17181(3) 0.32119(2) 0.01934(15) Uani 1 1 d . . .
N1 N 0.5015(3) 0.44425(19) 0.25668(13) 0.0199(8) Uani 1 1 d . . .
N2 N 0.3181(2) 0.35855(18) 0.26522(13) 0.0166(7) Uani 1 1 d . . .
N3 N 0.2223(3) 0.24663(18) 0.29739(13) 0.0185(8) Uani 1 1 d . . .
N4 N 0.4115(3) 0.26213(19) 0.29369(14) 0.0218(8) Uani 1 1 d . . .
N5 N 0.2302(3) 0.11352(19) 0.33230(15) 0.0263(9) Uani 1 1 d . . .
N6 N 0.0881(3) 0.32890(18) 0.19251(13) 0.0182(8) Uani 1 1 d . . .
O1 O 0.3654(2) 0.56376(15) 0.21211(11) 0.0194(6) Uani 1 1 d . . .
O2 O 0.1947(2) 0.47224(14) 0.21889(11) 0.0179(6) Uani 1 1 d . . .
O3 O -0.0104(2) 0.23229(14) 0.31058(10) 0.0172(6) Uani 1 1 d . . .
O4 O -0.0555(2) 0.37148(15) 0.27642(11) 0.0185(6) Uani 1 1 d . . .
O5 O 0.1490(2) 0.35837(14) 0.29416(10) 0.0160(6) Uani 1 1 d . . .
O6 O 0.1650(2) 0.63193(17) 0.21855(13) 0.0309(8) Uani 1 1 d . . .
O7 O 0.2954(3) 0.70105(18) 0.26801(13) 0.0350(8) Uani 1 1 d . . .
O8 O 0.2729(2) 0.63445(17) 0.12376(13) 0.0315(8) Uani 1 1 d . . .
O9 O 0.4048(3) 0.70365(17) 0.17302(12) 0.0359(8) Uani 1 1 d . . .
O10 O 0.5274(3) 0.74893(17) 0.27329(13) 0.0355(8) Uani 1 1 d . . .
O11 O 0.5772(2) 0.65362(18) 0.23164(14) 0.0382(8) Uani 1 1 d . . .
O12 O 0.4449(2) 0.61781(16) 0.32028(12) 0.0295(7) Uani 1 1 d . . .
O13 O 0.3505(2) 0.50684(15) 0.31771(11) 0.0203(6) Uani 1 1 d . . .
O14 O 0.2727(2) 0.48763(16) 0.11304(11) 0.0244(7) Uani 1 1 d . . .
O15 O 0.3656(2) 0.42008(15) 0.16592(11) 0.0211(6) Uani 1 1 d . . .
O16 O 0.0625(2) 0.50510(15) 0.29967(11) 0.0214(7) Uani 1 1 d . . .
O17 O 0.0446(2) 0.43782(15) 0.37178(11) 0.0208(6) Uani 1 1 d . . .
O18 O 0.1186(2) 0.31638(15) 0.40368(11) 0.0207(6) Uani 1 1 d . . .
O19 O 0.1294(2) 0.19712(15) 0.40065(11) 0.0238(7) Uani 1 1 d . . .
O20 O -0.0999(2) 0.32142(16) 0.38699(11) 0.0233(7) Uani 1 1 d . . .
O21 O -0.2265(2) 0.24622(16) 0.33843(11) 0.0233(7) Uani 1 1 d . . .
O22 O 0.0019(2) 0.08351(15) 0.34758(12) 0.0261(7) Uani 1 1 d . . .
O23 O -0.1655(2) 0.10963(16) 0.34124(12) 0.0247(7) Uani 1 1 d . . .
O24 O 0.0744(2) 0.11815(15) 0.24740(12) 0.0244(7) Uani 1 1 d . . .
O25 O -0.1030(2) 0.10934(16) 0.23502(12) 0.0254(7) Uani 1 1 d . . .
O26 O -0.1725(2) 0.24936(16) 0.22091(11) 0.0243(7) Uani 1 1 d . . .
O27 O -0.2958(2) 0.16494(17) 0.24146(12) 0.0280(7) Uani 1 1 d . . .
O28 O 0.0788(2) 0.53474(16) 0.13566(12) 0.0267(7) Uani 1 1 d . . .
O29 O -0.0271(2) 0.45962(15) 0.18391(11) 0.0216(7) Uani 1 1 d . . .
O30 O 0.5625(3) 0.8498(3) 0.44798(18) 0.0684(12) Uani 1 1 d . . .
O31 O 0.3528(3) 0.8640(2) 0.41066(18) 0.0605(11) Uani 1 1 d . . .
O32 O 0.5553(4) 0.9539(2) 0.2841(2) 0.0777(14) Uani 1 1 d . . .
O33 O 0.5143(5) 0.9639(3) 0.1719(2) 0.0987(18) Uani 1 1 d . . .
O34 O 1.0177(3) 0.12672(19) 0.93225(14) 0.0482(10) Uani 1 1 d . . .
O35 O 0.8910(3) 0.20024(19) 1.00109(14) 0.0445(9) Uani 1 1 d . . .
O36 O 0.5462(3) 0.9186(3) 0.9875(2) 0.0713(13) Uani 1 1 d . . .
O37 O 0.7594(3) 0.9373(3) 0.9597(2) 0.0703(13) Uani 1 1 d . . .
C1 C 0.2041(4) 0.6900(3) 0.24464(19) 0.0312(11) Uani 1 1 d . . .
C2 C 0.1387(4) 0.7549(3) 0.2434(2) 0.0438(13) Uani 1 1 d . . .
C3 C 0.1281(9) 0.7851(5) 0.2994(3) 0.128(4) Uani 1 1 d . . .
H3A H 0.0781 0.8213 0.2983 0.192 Uiso 1 1 calc R . .
H3B H 0.1978 0.8083 0.3149 0.192 Uiso 1 1 calc R . .
H3C H 0.1013 0.7456 0.3218 0.192 Uiso 1 1 calc R . .
C4 C 0.0324(6) 0.7318(5) 0.2164(6) 0.176(6) Uani 1 1 d . . .
H4A H -0.0098 0.6999 0.2397 0.263 Uiso 1 1 calc R . .
H4B H 0.0395 0.7052 0.1817 0.263 Uiso 1 1 calc R . .
H4C H -0.0031 0.7748 0.2099 0.263 Uiso 1 1 calc R . .
C5 C 0.1969(8) 0.8125(5) 0.2106(4) 0.145(5) Uani 1 1 d . . .
H5A H 0.2112 0.7903 0.1752 0.217 Uiso 1 1 calc R . .
H5B H 0.2644 0.8327 0.2302 0.217 Uiso 1 1 calc R . .
H5C H 0.1528 0.8515 0.2050 0.217 Uiso 1 1 calc R . .
C6 C 0.3548(4) 0.6812(2) 0.12882(18) 0.0260(10) Uani 1 1 d . . .
C7 C 0.3969(4) 0.7128(3) 0.07695(19) 0.0321(11) Uani 1 1 d . . .
C8 C 0.3367(5) 0.6730(4) 0.0266(2) 0.0608(18) Uani 1 1 d . . .
H8A H 0.3682 0.6915 -0.0060 0.091 Uiso 1 1 calc R . .
H8B H 0.2619 0.6812 0.0260 0.091 Uiso 1 1 calc R . .
H8C H 0.3413 0.6206 0.0275 0.091 Uiso 1 1 calc R . .
C9 C 0.3824(6) 0.7936(3) 0.0783(3) 0.0668(19) Uani 1 1 d . . .
H9A H 0.4224 0.8191 0.1104 0.100 Uiso 1 1 calc R . .
H9B H 0.3067 0.7986 0.0800 0.100 Uiso 1 1 calc R . .
H9C H 0.4088 0.8148 0.0454 0.100 Uiso 1 1 calc R . .
C10 C 0.5142(4) 0.7049(4) 0.0769(2) 0.0567(17) Uani 1 1 d . . .
H10A H 0.5510 0.7277 0.1108 0.085 Uiso 1 1 calc R . .
H10B H 0.5446 0.7289 0.0459 0.085 Uiso 1 1 calc R . .
H10C H 0.5230 0.6531 0.0740 0.085 Uiso 1 1 calc R . .
C11 C 0.6010(4) 0.7172(3) 0.2550(2) 0.0382(13) Uani 1 1 d . . .
C12 C 0.7162(4) 0.7519(3) 0.2591(3) 0.0514(15) Uani 1 1 d . . .
C13 C 0.7456(5) 0.7645(4) 0.2010(3) 0.071(2) Uani 1 1 d . . .
H13A H 0.6997 0.7974 0.1848 0.107 Uiso 1 1 calc R . .
H13B H 0.7360 0.7178 0.1795 0.107 Uiso 1 1 calc R . .
H13C H 0.8201 0.7864 0.2013 0.107 Uiso 1 1 calc R . .
C14 C 0.7342(5) 0.8207(4) 0.2934(3) 0.084(2) Uani 1 1 d . . .
H14A H 0.6890 0.8552 0.2789 0.125 Uiso 1 1 calc R . .
H14B H 0.8091 0.8415 0.2936 0.125 Uiso 1 1 calc R . .
H14C H 0.7164 0.8109 0.3307 0.125 Uiso 1 1 calc R . .
C15 C 0.7828(5) 0.6971(4) 0.2837(3) 0.091(3) Uani 1 1 d . . .
H15A H 0.8575 0.7189 0.2885 0.136 Uiso 1 1 calc R . .
H15B H 0.7767 0.6531 0.2592 0.136 Uiso 1 1 calc R . .
H15C H 0.7570 0.6842 0.3190 0.136 Uiso 1 1 calc R . .
C16 C 0.4119(3) 0.5594(2) 0.34172(17) 0.0217(10) Uani 1 1 d . . .
C17 C 0.4533(4) 0.5499(2) 0.39982(17) 0.0279(11) Uani 1 1 d . . .
C18 C 0.4654(4) 0.6210(3) 0.43430(18) 0.0325(11) Uani 1 1 d . . .
H18A H 0.3957 0.6382 0.4364 0.049 Uiso 1 1 calc R . .
H18B H 0.5142 0.6575 0.4178 0.049 Uiso 1 1 calc R . .
H18C H 0.4941 0.6132 0.4710 0.049 Uiso 1 1 calc R . .
C19 C 0.5651(4) 0.5270(3) 0.3948(2) 0.0508(16) Uani 1 1 d . . .
H19A H 0.5974 0.5212 0.4311 0.076 Uiso 1 1 calc R . .
H19B H 0.6098 0.5646 0.3770 0.076 Uiso 1 1 calc R . .
H19C H 0.5593 0.4806 0.3731 0.076 Uiso 1 1 calc R . .
C20 C 0.3830(5) 0.4911(3) 0.4252(2) 0.0523(16) Uani 1 1 d . . .
H20A H 0.4128 0.4846 0.4619 0.078 Uiso 1 1 calc R . .
H20B H 0.3791 0.4453 0.4030 0.078 Uiso 1 1 calc R . .
H20C H 0.3114 0.5052 0.4273 0.078 Uiso 1 1 calc R . .
C21 C 0.3334(3) 0.4391(2) 0.12007(17) 0.0236(10) Uani 1 1 d . . .
C22 C 0.3789(4) 0.4049(3) 0.07038(18) 0.0334(12) Uani 1 1 d . . .
C23 C 0.4922(5) 0.4468(4) 0.0681(3) 0.0654(19) Uani 1 1 d . . .
H23A H 0.5263 0.4273 0.0369 0.098 Uiso 1 1 calc R . .
H23B H 0.5346 0.4409 0.1016 0.098 Uiso 1 1 calc R . .
H23C H 0.4872 0.4987 0.0643 0.098 Uiso 1 1 calc R . .
C24 C 0.3119(6) 0.4140(5) 0.0201(2) 0.093(3) Uani 1 1 d . . .
H24A H 0.3459 0.3964 -0.0118 0.139 Uiso 1 1 calc R . .
H24B H 0.3043 0.4657 0.0174 0.139 Uiso 1 1 calc R . .
H24C H 0.2415 0.3859 0.0218 0.139 Uiso 1 1 calc R . .
C25 C 0.3915(5) 0.3264(3) 0.0787(2) 0.0456(14) Uani 1 1 d . . .
H25A H 0.3211 0.2980 0.0799 0.068 Uiso 1 1 calc R . .
H25B H 0.4332 0.3232 0.1130 0.068 Uiso 1 1 calc R . .
H25C H 0.4284 0.3067 0.0485 0.068 Uiso 1 1 calc R . .
C26 C 0.0512(3) 0.4979(2) 0.34943(17) 0.0206(9) Uani 1 1 d . . .
C27 C 0.0442(4) 0.5669(2) 0.38476(18) 0.0291(11) Uani 1 1 d . . .
C28 C 0.1459(4) 0.6194(3) 0.3800(2) 0.0458(14) Uani 1 1 d . . .
H28A H 0.2069 0.5989 0.3964 0.069 Uiso 1 1 calc R . .
H28B H 0.1396 0.6663 0.3990 0.069 Uiso 1 1 calc R . .
H28C H 0.1564 0.6267 0.3416 0.069 Uiso 1 1 calc R . .
C29 C -0.0529(5) 0.5997(3) 0.3629(2) 0.0530(16) Uani 1 1 d . . .
H29A H -0.0461 0.6088 0.3245 0.080 Uiso 1 1 calc R . .
H29B H -0.0578 0.6456 0.3836 0.080 Uiso 1 1 calc R . .
H29C H -0.1174 0.5655 0.3666 0.080 Uiso 1 1 calc R . .
C30 C 0.0334(4) 0.5500(3) 0.44387(18) 0.0364(12) Uani 1 1 d . . .
H30A H -0.0302 0.5148 0.4467 0.055 Uiso 1 1 calc R . .
H30B H 0.0269 0.5950 0.4655 0.055 Uiso 1 1 calc R . .
H30C H 0.0964 0.5294 0.4575 0.055 Uiso 1 1 calc R . .
C31 C 0.1477(3) 0.2606(2) 0.42346(17) 0.0217(10) Uani 1 1 d . . .
C32 C 0.2145(4) 0.2689(2) 0.47781(17) 0.0272(11) Uani 1 1 d . . .
C33 C 0.3293(4) 0.2600(3) 0.4627(2) 0.0432(14) Uani 1 1 d . . .
H33A H 0.3769 0.2655 0.4958 0.065 Uiso 1 1 calc R . .
H33B H 0.3534 0.2975 0.4380 0.065 Uiso 1 1 calc R . .
H33C H 0.3300 0.2116 0.4448 0.065 Uiso 1 1 calc R . .
C34 C 0.1749(5) 0.2078(3) 0.5129(2) 0.0558(17) Uani 1 1 d . . .
H34A H 0.1020 0.2127 0.5221 0.084 Uiso 1 1 calc R . .
H34B H 0.2211 0.2105 0.5464 0.084 Uiso 1 1 calc R . .
H34C H 0.1761 0.1607 0.4930 0.084 Uiso 1 1 calc R . .
C35 C 0.2129(4) 0.3438(3) 0.50593(19) 0.0362(12) Uani 1 1 d . . .
H35A H 0.1398 0.3498 0.5142 0.054 Uiso 1 1 calc R . .
H35B H 0.2395 0.3815 0.4819 0.054 Uiso 1 1 calc R . .
H35C H 0.2584 0.3484 0.5398 0.054 Uiso 1 1 calc R . .
C36 C -0.1913(3) 0.2865(2) 0.38070(16) 0.0214(10) Uani 1 1 d . . .
C37 C -0.2625(3) 0.2935(3) 0.42798(17) 0.0271(10) Uani 1 1 d . . .
C38 C -0.2739(4) 0.3744(3) 0.4375(2) 0.0404(13) Uani 1 1 d . . .
H38A H -0.2032 0.4026 0.4443 0.061 Uiso 1 1 calc R . .
H38B H -0.3160 0.3811 0.4690 0.061 Uiso 1 1 calc R . .
H38C H -0.3099 0.3912 0.4052 0.061 Uiso 1 1 calc R . .
C39 C -0.3718(4) 0.2483(3) 0.41623(19) 0.0407(13) Uani 1 1 d . . .
H39A H -0.4084 0.2663 0.3846 0.061 Uiso 1 1 calc R . .
H39B H -0.4142 0.2527 0.4479 0.061 Uiso 1 1 calc R . .
H39C H -0.3628 0.1971 0.4087 0.061 Uiso 1 1 calc R . .
C40 C -0.2053(4) 0.2662(3) 0.47785(18) 0.0350(12) Uani 1 1 d . . .
H40A H -0.1977 0.2145 0.4711 0.053 Uiso 1 1 calc R . .
H40B H -0.2470 0.2720 0.5096 0.053 Uiso 1 1 calc R . .
H40C H -0.1347 0.2945 0.4847 0.053 Uiso 1 1 calc R . .
C41 C -0.0945(4) 0.0742(2) 0.35966(17) 0.0242(10) Uani 1 1 d . . .
C42 C -0.1255(4) 0.0178(3) 0.4006(2) 0.0343(12) Uani 1 1 d . . .
C43 C -0.0971(6) 0.0565(3) 0.4569(2) 0.0674(19) Uani 1 1 d . . .
H43A H -0.1384 0.0975 0.4613 0.101 Uiso 1 1 calc R . .
H43B H -0.0209 0.0747 0.4605 0.101 Uiso 1 1 calc R . .
H43C H -0.1139 0.0221 0.4849 0.101 Uiso 1 1 calc R . .
C44 C -0.0625(5) -0.0457(3) 0.3943(2) 0.0540(16) Uani 1 1 d . . .
H44A H -0.0875 -0.0832 0.4188 0.081 Uiso 1 1 calc R . .
H44B H 0.0131 -0.0289 0.4034 0.081 Uiso 1 1 calc R . .
H44C H -0.0723 -0.0662 0.3566 0.081 Uiso 1 1 calc R . .
C45 C -0.2447(5) -0.0077(4) 0.3952(3) 0.071(2) Uani 1 1 d . . .
H45A H -0.2836 0.0346 0.3992 0.107 Uiso 1 1 calc R . .
H45B H -0.2633 -0.0411 0.4237 0.107 Uiso 1 1 calc R . .
H45C H -0.2641 -0.0329 0.3594 0.107 Uiso 1 1 calc R . .
C46 C -0.0147(4) 0.0898(2) 0.22446(17) 0.0238(10) Uani 1 1 d . . .
C47 C -0.0149(4) 0.0253(2) 0.18353(18) 0.0272(10) Uani 1 1 d . . .
C48 C -0.0861(4) 0.0357(3) 0.1330(2) 0.0477(15) Uani 1 1 d . . .
H48A H -0.1578 0.0416 0.1437 0.072 Uiso 1 1 calc R . .
H48B H -0.0897 -0.0070 0.1075 0.072 Uiso 1 1 calc R . .
H48C H -0.0563 0.0793 0.1155 0.072 Uiso 1 1 calc R . .
C49 C -0.0622(5) -0.0422(3) 0.2110(2) 0.0465(14) Uani 1 1 d . . .
H49A H -0.0165 -0.0493 0.2431 0.070 Uiso 1 1 calc R . .
H49B H -0.0670 -0.0851 0.1855 0.070 Uiso 1 1 calc R . .
H49C H -0.1335 -0.0356 0.2219 0.070 Uiso 1 1 calc R . .
C50 C 0.0972(4) 0.0157(3) 0.1679(2) 0.0393(13) Uani 1 1 d . . .
H50A H 0.1274 0.0587 0.1499 0.059 Uiso 1 1 calc R . .
H50B H 0.0944 -0.0278 0.1431 0.059 Uiso 1 1 calc R . .
H50C H 0.1420 0.0100 0.2007 0.059 Uiso 1 1 calc R . .
C51 C -0.2640(3) 0.2132(2) 0.20974(17) 0.0251(10) Uani 1 1 d . . .
C52 C -0.3287(4) 0.2257(3) 0.15773(18) 0.0329(12) Uani 1 1 d . . .
C53 C -0.3107(4) 0.3053(3) 0.1449(2) 0.0433(14) Uani 1 1 d . . .
H53A H -0.3361 0.3352 0.1741 0.065 Uiso 1 1 calc R . .
H53B H -0.3499 0.3119 0.1105 0.065 Uiso 1 1 calc R . .
H53C H -0.2346 0.3203 0.1418 0.065 Uiso 1 1 calc R . .
C54 C -0.4473(4) 0.2001(3) 0.1639(2) 0.0439(14) Uani 1 1 d . . .
H54A H -0.4567 0.1483 0.1714 0.066 Uiso 1 1 calc R . .
H54B H -0.4886 0.2070 0.1302 0.066 Uiso 1 1 calc R . .
H54C H -0.4722 0.2286 0.1940 0.066 Uiso 1 1 calc R . .
C55 C -0.2864(5) 0.1791(3) 0.11243(19) 0.0489(15) Uani 1 1 d . . .
H55A H -0.2095 0.1931 0.1112 0.073 Uiso 1 1 calc R . .
H55B H -0.3221 0.1871 0.0774 0.073 Uiso 1 1 calc R . .
H55C H -0.3006 0.1274 0.1198 0.073 Uiso 1 1 calc R . .
C56 C -0.0097(3) 0.5031(2) 0.14589(17) 0.0226(10) Uani 1 1 d . . .
C57 C -0.1046(3) 0.5155(3) 0.10766(18) 0.0299(11) Uani 1 1 d . . .
C58 C -0.0807(4) 0.5908(3) 0.0845(2) 0.0545(17) Uani 1 1 d . . .
H58A H -0.0679 0.6284 0.1145 0.082 Uiso 1 1 calc R . .
H58B H -0.1417 0.6001 0.0608 0.082 Uiso 1 1 calc R . .
H58C H -0.0175 0.5920 0.0635 0.082 Uiso 1 1 calc R . .
C59 C -0.2048(4) 0.5131(3) 0.1376(2) 0.0540(16) Uani 1 1 d . . .
H59A H -0.2197 0.4656 0.1531 0.081 Uiso 1 1 calc R . .
H59B H -0.2644 0.5205 0.1123 0.081 Uiso 1 1 calc R . .
H59C H -0.1956 0.5517 0.1669 0.081 Uiso 1 1 calc R . .
C60 C -0.1144(5) 0.4572(3) 0.0621(2) 0.0601(17) Uani 1 1 d . . .
H60A H -0.0477 0.4602 0.0438 0.090 Uiso 1 1 calc R . .
H60B H -0.1727 0.4644 0.0360 0.090 Uiso 1 1 calc R . .
H60C H -0.1291 0.4092 0.0769 0.090 Uiso 1 1 calc R . .
C61 C 0.5911(3) 0.4893(2) 0.25257(17) 0.0241(10) Uani 1 1 d . . .
H61 H 0.5870 0.5367 0.2404 0.029 Uiso 1 1 calc R . .
C62 C 0.6899(3) 0.4681(3) 0.26565(18) 0.0285(11) Uani 1 1 d . . .
H62 H 0.7526 0.5012 0.2626 0.034 Uiso 1 1 calc R . .
C63 C 0.6973(3) 0.3996(3) 0.28292(18) 0.0289(11) Uani 1 1 d . . .
H63 H 0.7648 0.3850 0.2924 0.035 Uiso 1 1 calc R . .
C64 C 0.6048(3) 0.3523(2) 0.28628(17) 0.0240(10) Uani 1 1 d . . .
H64 H 0.6074 0.3042 0.2974 0.029 Uiso 1 1 calc R . .
C65 C 0.5080(3) 0.3767(2) 0.27306(16) 0.0187(9) Uani 1 1 d . . .
C66 C 0.4047(3) 0.3298(2) 0.27731(16) 0.0185(9) Uani 1 1 d . . .
C67 C 0.3181(3) 0.2259(2) 0.30371(17) 0.0201(9) Uani 1 1 d . . .
C68 C 0.2141(3) 0.3142(2) 0.26864(16) 0.0151(9) Uani 1 1 d . . .
C69 C 0.3235(3) 0.1525(2) 0.32474(18) 0.0255(10) Uani 1 1 d . . .
C70 C 0.4196(4) 0.1259(3) 0.3343(2) 0.0393(13) Uani 1 1 d . . .
H70 H 0.4851 0.1545 0.3285 0.047 Uiso 1 1 calc R . .
C71 C 0.4176(4) 0.0566(3) 0.3524(3) 0.0517(16) Uani 1 1 d . . .
H71 H 0.4823 0.0370 0.3596 0.062 Uiso 1 1 calc R . .
C72 C 0.3216(4) 0.0159(3) 0.3600(3) 0.0526(16) Uani 1 1 d . . .
H72 H 0.3191 -0.0320 0.3723 0.063 Uiso 1 1 calc R . .
C73 C 0.2293(4) 0.0461(3) 0.3495(2) 0.0401(13) Uani 1 1 d . . .
H73 H 0.1629 0.0182 0.3546 0.048 Uiso 1 1 calc R . .
C74 C 0.1656(3) 0.2910(2) 0.21079(16) 0.0171(9) Uani 1 1 d . . .
C75 C 0.1974(3) 0.2349(2) 0.17955(17) 0.0226(10) Uani 1 1 d . . .
H75 H 0.2535 0.2098 0.1927 0.027 Uiso 1 1 calc R . .
C76 C 0.1467(4) 0.2156(2) 0.12881(17) 0.0279(11) Uani 1 1 d . . .
H76 H 0.1682 0.1774 0.1065 0.034 Uiso 1 1 calc R . .
C77 C 0.0643(4) 0.2525(2) 0.11073(18) 0.0300(11) Uani 1 1 d . . .
H77 H 0.0265 0.2391 0.0766 0.036 Uiso 1 1 calc R . .
C78 C 0.0387(3) 0.3089(2) 0.14334(17) 0.0255(10) Uani 1 1 d . . .
H78 H -0.0165 0.3351 0.1307 0.031 Uiso 1 1 calc R . .
C79 C 0.5214(5) 0.8264(4) 0.3936(3) 0.0602(17) Uani 1 1 d . . .
H79A H 0.5561 0.7845 0.3803 0.072 Uiso 1 1 calc R . .
H79B H 0.5370 0.8665 0.3691 0.072 Uiso 1 1 calc R . .
C80 C 0.4041(5) 0.8046(3) 0.3929(3) 0.0540(16) Uani 1 1 d . . .
H80A H 0.3761 0.7873 0.3556 0.065 Uiso 1 1 calc R . .
H80B H 0.3889 0.7640 0.4170 0.065 Uiso 1 1 calc R . .
C81 C 0.3939(6) 0.8896(4) 0.4642(3) 0.0665(19) Uani 1 1 d . . .
H81A H 0.3766 0.8510 0.4896 0.080 Uiso 1 1 calc R . .
H81B H 0.3595 0.9324 0.4759 0.080 Uiso 1 1 calc R . .
C82 C 0.5129(5) 0.9107(4) 0.4664(3) 0.0656(18) Uani 1 1 d . . .
H82A H 0.5303 0.9519 0.4431 0.079 Uiso 1 1 calc R . .
H82B H 0.5398 0.9267 0.5041 0.079 Uiso 1 1 calc R . .
C83 C 0.4610(6) 0.9212(5) 0.2570(3) 0.084(2) Uani 1 1 d . . .
H83A H 0.4055 0.9534 0.2625 0.100 Uiso 1 1 calc R . .
H83B H 0.4384 0.8749 0.2738 0.100 Uiso 1 1 calc R . .
C84 C 0.4658(11) 0.9063(7) 0.2013(4) 0.221(9) Uani 1 1 d . . .
H84A H 0.3923 0.8918 0.1852 0.266 Uiso 1 1 calc R . .
H84B H 0.5052 0.8639 0.1960 0.266 Uiso 1 1 calc R . .
C85 C 0.6158(7) 0.9928(5) 0.2011(4) 0.110(3) Uani 1 1 d . . .
H85A H 0.6649 0.9554 0.1997 0.132 Uiso 1 1 calc R . .
H85B H 0.6485 1.0359 0.1831 0.132 Uiso 1 1 calc R . .
C86 C 0.6012(7) 1.0134(5) 0.2569(3) 0.098(3) Uani 1 1 d . . .
H86A H 0.6710 1.0330 0.2755 0.117 Uiso 1 1 calc R . .
H86B H 0.5548 1.0525 0.2582 0.117 Uiso 1 1 calc R . .
C87 C 1.0427(5) 0.2028(3) 0.9462(2) 0.0499(15) Uani 1 1 d . . .
H87A H 1.0765 0.2273 0.9158 0.060 Uiso 1 1 calc R . .
H87B H 1.0938 0.2107 0.9785 0.060 Uiso 1 1 calc R . .
C88 C 0.9431(5) 0.2354(3) 0.9584(2) 0.0537(16) Uani 1 1 d . . .
H88A H 0.9618 0.2880 0.9688 0.064 Uiso 1 1 calc R . .
H88B H 0.8942 0.2305 0.9252 0.064 Uiso 1 1 calc R . .
C89 C 0.9663(5) 0.0921(3) 0.9751(2) 0.0456(14) Uani 1 1 d . . .
H89A H 1.0154 0.0975 1.0082 0.055 Uiso 1 1 calc R . .
H89B H 0.9479 0.0393 0.9650 0.055 Uiso 1 1 calc R . .
C90 C 0.8668(4) 0.1243(3) 0.9871(2) 0.0435(13) Uani 1 1 d . . .
H90A H 0.8158 0.1163 0.9548 0.052 Uiso 1 1 calc R . .
H90B H 0.8330 0.0998 1.0175 0.052 Uiso 1 1 calc R . .
C91 C 0.6720(5) 0.9335(4) 0.9203(3) 0.078(2) Uani 1 1 d . . .
H91A H 0.6524 0.8822 0.9061 0.093 Uiso 1 1 calc R . .
H91B H 0.6938 0.9628 0.8895 0.093 Uiso 1 1 calc R . .
C92 C 0.5784(5) 0.9602(4) 0.9429(3) 0.075(2) Uani 1 1 d . . .
H92A H 0.5961 1.0123 0.9553 0.090 Uiso 1 1 calc R . .
H92B H 0.5194 0.9559 0.9144 0.090 Uiso 1 1 calc R . .
C93 C 0.7260(5) 0.8969(4) 1.0049(3) 0.075(2) Uani 1 1 d . . .
H93A H 0.7858 0.9000 1.0329 0.090 Uiso 1 1 calc R . .
H93B H 0.7056 0.8449 0.9928 0.090 Uiso 1 1 calc R . .
C94 C 0.6335(5) 0.9263(4) 1.0288(3) 0.078(2) Uani 1 1 d . . .
H94A H 0.6121 0.8990 1.0607 0.093 Uiso 1 1 calc R . .
H94B H 0.6533 0.9783 1.0410 0.093 Uiso 1 1 calc R . .


_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 O2 1.954(3) . ?
Fe1 O1 1.967(3) . ?
Fe1 O28 1.996(3) . ?
Fe1 O14 2.028(3) . ?
Fe1 O8 2.028(3) . ?
Fe1 O6 2.045(3) . ?
Fe1 Fe2 2.8307(8) . ?
Fe2 O2 1.894(3) . ?
Fe2 O1 1.938(3) . ?
Fe2 O13 2.006(3) . ?
Fe2 O15 2.049(3) . ?
Fe2 N2 2.136(3) . ?
Fe2 N1 2.175(3) . ?
Fe3 O1 1.835(3) . ?
Fe3 O7 1.986(3) . ?
Fe3 O12 2.039(3) . ?
Fe3 O9 2.047(3) . ?
Fe3 O11 2.059(3) . ?
Fe3 O10 2.162(3) . ?
Fe3 C11 2.457(5) . ?
Fe4 O2 1.845(3) . ?
Fe4 O16 1.994(3) . ?
Fe4 O29 2.012(3) . ?
Fe4 O4 2.024(3) . ?
Fe4 O5 2.138(3) . ?
Fe4 N6 2.172(3) . ?
Fe5 O3 1.975(3) . ?
Fe5 O4 1.986(3) . ?
Fe5 O20 2.004(3) . ?
Fe5 O17 2.009(3) . ?
Fe5 O18 2.018(3) . ?
Fe5 O5 2.022(3) . ?
Fe6 O3 1.874(3) . ?
Fe6 O23 1.998(3) . ?
Fe6 O21 2.020(3) . ?
Fe6 O25 2.036(3) . ?
Fe6 O26 2.099(3) . ?
Fe6 O27 2.128(3) . ?
Fe6 C51 2.468(4) . ?
Fe7 O3 1.868(3) . ?
Fe7 O19 2.001(3) . ?
Fe7 O24 2.014(3) . ?
Fe7 O22 2.053(3) . ?
Fe7 N3 2.122(3) . ?
Fe7 N5 2.150(4) . ?
N1 C61 1.334(5) . ?
N1 C65 1.346(5) . ?
N2 C66 1.307(5) . ?
N2 C68 1.473(5) . ?
N3 C67 1.323(5) . ?
N3 C68 1.484(5) . ?
N4 C67 1.329(5) . ?
N4 C66 1.349(5) . ?
N5 C69 1.335(6) . ?
N5 C73 1.339(6) . ?
N6 C78 1.344(5) . ?
N6 C74 1.350(5) . ?
O5 C68 1.387(5) . ?
O6 C1 1.254(5) . ?
O7 C1 1.251(5) . ?
O8 C6 1.260(5) . ?
O9 C6 1.253(5) . ?
O10 C11 1.257(6) . ?
O11 C11 1.276(6) . ?
O12 C16 1.264(5) . ?
O13 C16 1.265(5) . ?
O14 C21 1.268(5) . ?
O15 C21 1.264(5) . ?
O16 C26 1.257(5) . ?
O17 C26 1.264(5) . ?
O18 C31 1.253(5) . ?
O19 C31 1.265(5) . ?
O20 C36 1.251(5) . ?
O21 C36 1.274(5) . ?
O22 C41 1.269(5) . ?
O23 C41 1.259(5) . ?
O24 C46 1.273(5) . ?
O25 C46 1.258(5) . ?
O26 C51 1.272(5) . ?
O27 C51 1.263(5) . ?
O28 C56 1.245(5) . ?
O29 C56 1.280(5) . ?
O30 C82 1.426(7) . ?
O30 C79 1.436(7) . ?
O31 C80 1.410(7) . ?
O31 C81 1.426(7) . ?
O32 C83 1.387(7) . ?
O32 C86 1.404(8) . ?
O33 C84 1.420(10) . ?
O33 C85 1.463(9) . ?
O34 C89 1.416(6) . ?
O34 C87 1.424(6) . ?
O35 C90 1.420(6) . ?
O35 C88 1.422(6) . ?
O36 C92 1.427(8) . ?
O36 C94 1.451(8) . ?
O37 C91 1.423(7) . ?
O37 C93 1.433(8) . ?
C1 C2 1.545(7) . ?
C2 C4 1.471(10) . ?
C2 C3 1.482(9) . ?
C2 C5 1.518(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.533(6) . ?
C7 C10 1.515(7) . ?
C7 C8 1.522(7) . ?
C7 C9 1.530(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(7) . ?
C12 C14 1.477(8) . ?
C12 C13 1.527(8) . ?
C12 C15 1.527(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(6) . ?
C17 C20 1.506(7) . ?
C17 C18 1.515(6) . ?
C17 C19 1.543(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(6) . ?
C22 C24 1.492(7) . ?
C22 C25 1.507(7) . ?
C22 C23 1.550(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(6) . ?
C27 C30 1.519(6) . ?
C27 C29 1.525(7) . ?
C27 C28 1.530(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(6) . ?
C32 C34 1.515(6) . ?
C32 C35 1.521(6) . ?
C32 C33 1.551(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.527(6) . ?
C37 C39 1.530(6) . ?
C37 C38 1.530(7) . ?
C37 C40 1.534(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.523(6) . ?
C42 C44 1.509(7) . ?
C42 C45 1.523(7) . ?
C42 C43 1.532(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.523(6) . ?
C47 C50 1.525(6) . ?
C47 C49 1.526(7) . ?
C47 C48 1.531(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.527(6) . ?
C52 C53 1.518(7) . ?
C52 C54 1.538(7) . ?
C52 C55 1.539(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.534(6) . ?
C57 C60 1.504(7) . ?
C57 C59 1.505(7) . ?
C57 C58 1.538(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.386(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.490(6) . ?
C67 C69 1.489(6) . ?
C68 C74 1.538(5) . ?
C69 C70 1.384(6) . ?
C70 C71 1.379(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.375(6) . ?
C75 C76 1.382(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.367(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.491(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.508(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.395(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.437(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.506(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.501(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.470(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.495(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?

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
O2 Fe1 O1 82.90(11) . . ?
O2 Fe1 O28 91.89(12) . . ?
O1 Fe1 O28 174.75(12) . . ?
O2 Fe1 O14 91.96(12) . . ?
O1 Fe1 O14 91.76(11) . . ?
O28 Fe1 O14 87.80(12) . . ?
O2 Fe1 O8 173.41(12) . . ?
O1 Fe1 O8 91.87(12) . . ?
O28 Fe1 O8 93.28(12) . . ?
O14 Fe1 O8 84.16(13) . . ?
O2 Fe1 O6 98.46(12) . . ?
O1 Fe1 O6 96.25(12) . . ?
O28 Fe1 O6 85.09(13) . . ?
O14 Fe1 O6 167.55(12) . . ?
O8 Fe1 O6 86.06(13) . . ?
O2 Fe1 Fe2 41.82(8) . . ?
O1 Fe1 Fe2 43.15(8) . . ?
O28 Fe1 Fe2 131.65(9) . . ?
O14 Fe1 Fe2 82.18(8) . . ?
O8 Fe1 Fe2 132.02(9) . . ?
O6 Fe1 Fe2 110.16(9) . . ?
O2 Fe2 O1 85.24(11) . . ?
O2 Fe2 O13 102.18(12) . . ?
O1 Fe2 O13 93.41(11) . . ?
O2 Fe2 O15 92.14(11) . . ?
O1 Fe2 O15 90.75(11) . . ?
O13 Fe2 O15 165.36(11) . . ?
O2 Fe2 N2 96.57(12) . . ?
O1 Fe2 N2 175.25(12) . . ?
O13 Fe2 N2 90.50(12) . . ?
O15 Fe2 N2 84.80(12) . . ?
O2 Fe2 N1 170.22(13) . . ?
O1 Fe2 N1 101.04(12) . . ?
O13 Fe2 N1 85.05(12) . . ?
O15 Fe2 N1 80.38(12) . . ?
N2 Fe2 N1 76.60(12) . . ?
O2 Fe2 Fe1 43.46(8) . . ?
O1 Fe2 Fe1 43.94(8) . . ?
O13 Fe2 Fe1 111.30(8) . . ?
O15 Fe2 Fe1 81.22(8) . . ?
N2 Fe2 Fe1 136.43(9) . . ?
N1 Fe2 Fe1 139.83(9) . . ?
O1 Fe3 O7 107.47(13) . . ?
O1 Fe3 O12 95.86(12) . . ?
O7 Fe3 O12 91.46(13) . . ?
O1 Fe3 O9 92.55(12) . . ?
O7 Fe3 O9 87.68(14) . . ?
O12 Fe3 O9 171.40(12) . . ?
O1 Fe3 O11 99.51(13) . . ?
O7 Fe3 O11 152.73(14) . . ?
O12 Fe3 O11 89.64(13) . . ?
O9 Fe3 O11 87.23(14) . . ?
O1 Fe3 O10 161.49(13) . . ?
O7 Fe3 O10 90.92(14) . . ?
O12 Fe3 O10 85.48(12) . . ?
O9 Fe3 O10 85.98(12) . . ?
O11 Fe3 O10 62.01(13) . . ?
O1 Fe3 C11 130.77(16) . . ?
O7 Fe3 C11 121.61(17) . . ?
O12 Fe3 C11 87.05(15) . . ?
O9 Fe3 C11 86.12(15) . . ?
O11 Fe3 C11 31.26(15) . . ?
O10 Fe3 C11 30.75(15) . . ?
O2 Fe4 O16 92.38(12) . . ?
O2 Fe4 O29 96.19(11) . . ?
O16 Fe4 O29 99.04(12) . . ?
O2 Fe4 O4 172.31(11) . . ?
O16 Fe4 O4 85.99(11) . . ?
O29 Fe4 O4 91.49(11) . . ?
O2 Fe4 O5 93.64(11) . . ?
O16 Fe4 O5 95.36(11) . . ?
O29 Fe4 O5 162.17(11) . . ?
O4 Fe4 O5 79.05(10) . . ?
O2 Fe4 N6 89.91(12) . . ?
O16 Fe4 N6 169.13(12) . . ?
O29 Fe4 N6 91.26(12) . . ?
O4 Fe4 N6 90.33(12) . . ?
O5 Fe4 N6 73.88(11) . . ?
O3 Fe5 O4 92.84(11) . . ?
O3 Fe5 O20 90.34(11) . . ?
O4 Fe5 O20 97.11(11) . . ?
O3 Fe5 O17 175.08(11) . . ?
O4 Fe5 O17 87.31(11) . . ?
O20 Fe5 O17 84.76(11) . . ?
O3 Fe5 O18 96.77(11) . . ?
O4 Fe5 O18 169.11(12) . . ?
O20 Fe5 O18 87.98(12) . . ?
O17 Fe5 O18 83.56(11) . . ?
O3 Fe5 O5 95.19(11) . . ?
O4 Fe5 O5 82.79(11) . . ?
O20 Fe5 O5 174.46(11) . . ?
O17 Fe5 O5 89.71(11) . . ?
O18 Fe5 O5 91.22(11) . . ?
O3 Fe6 O23 100.27(11) . . ?
O3 Fe6 O21 96.48(11) . . ?
O23 Fe6 O21 86.06(12) . . ?
O3 Fe6 O25 97.52(12) . . ?
O23 Fe6 O25 87.25(12) . . ?
O21 Fe6 O25 165.36(12) . . ?
O3 Fe6 O26 97.45(11) . . ?
O23 Fe6 O26 162.12(11) . . ?
O21 Fe6 O26 94.35(12) . . ?
O25 Fe6 O26 88.08(12) . . ?
O3 Fe6 O27 159.20(12) . . ?
O23 Fe6 O27 100.53(12) . . ?
O21 Fe6 O27 84.62(11) . . ?
O25 Fe6 O27 83.82(11) . . ?
O26 Fe6 O27 61.78(11) . . ?
O3 Fe6 C51 128.48(14) . . ?
O23 Fe6 C51 131.18(14) . . ?
O21 Fe6 C51 90.37(13) . . ?
O25 Fe6 C51 84.28(13) . . ?
O26 Fe6 C51 31.03(13) . . ?
O27 Fe6 C51 30.78(13) . . ?
O3 Fe7 O19 97.72(12) . . ?
O3 Fe7 O24 97.13(12) . . ?
O19 Fe7 O24 163.00(12) . . ?
O3 Fe7 O22 98.31(12) . . ?
O19 Fe7 O22 83.96(12) . . ?
O24 Fe7 O22 85.76(12) . . ?
O3 Fe7 N3 96.03(12) . . ?
O19 Fe7 N3 93.72(12) . . ?
O24 Fe7 N3 92.89(12) . . ?
O22 Fe7 N3 165.65(12) . . ?
O3 Fe7 N5 173.14(13) . . ?
O19 Fe7 N5 81.51(13) . . ?
O24 Fe7 N5 84.71(13) . . ?
O22 Fe7 N5 88.40(13) . . ?
N3 Fe7 N5 77.25(13) . . ?
C61 N1 C65 119.0(4) . . ?
C61 N1 Fe2 126.9(3) . . ?
C65 N1 Fe2 114.1(3) . . ?
C66 N2 C68 118.9(3) . . ?
C66 N2 Fe2 116.4(3) . . ?
C68 N2 Fe2 124.7(2) . . ?
C67 N3 C68 116.9(3) . . ?
C67 N3 Fe7 115.5(3) . . ?
C68 N3 Fe7 127.2(2) . . ?
C67 N4 C66 113.6(3) . . ?
C69 N5 C73 118.9(4) . . ?
C69 N5 Fe7 114.3(3) . . ?
C73 N5 Fe7 126.6(3) . . ?
C78 N6 C74 118.4(4) . . ?
C78 N6 Fe4 125.9(3) . . ?
C74 N6 Fe4 115.2(3) . . ?
Fe3 O1 Fe2 132.53(15) . . ?
Fe3 O1 Fe1 117.89(14) . . ?
Fe2 O1 Fe1 92.91(11) . . ?
Fe4 O2 Fe2 132.32(15) . . ?
Fe4 O2 Fe1 132.36(15) . . ?
Fe2 O2 Fe1 94.72(12) . . ?
Fe7 O3 Fe6 116.87(14) . . ?
Fe7 O3 Fe5 117.30(13) . . ?
Fe6 O3 Fe5 124.42(14) . . ?
Fe5 O4 Fe4 98.89(11) . . ?
C68 O5 Fe5 131.8(2) . . ?
C68 O5 Fe4 115.5(2) . . ?
Fe5 O5 Fe4 94.14(10) . . ?
C1 O6 Fe1 134.9(3) . . ?
C1 O7 Fe3 124.4(3) . . ?
C6 O8 Fe1 129.7(3) . . ?
C6 O9 Fe3 130.1(3) . . ?
C11 O10 Fe3 87.7(3) . . ?
C11 O11 Fe3 91.8(3) . . ?
C16 O12 Fe3 132.3(3) . . ?
C16 O13 Fe2 130.5(3) . . ?
C21 O14 Fe1 125.7(3) . . ?
C21 O15 Fe2 126.0(3) . . ?
C26 O16 Fe4 127.2(3) . . ?
C26 O17 Fe5 130.7(3) . . ?
C31 O18 Fe5 134.8(3) . . ?
C31 O19 Fe7 126.3(3) . . ?
C36 O20 Fe5 133.3(3) . . ?
C36 O21 Fe6 129.3(3) . . ?
C41 O22 Fe7 132.1(3) . . ?
C41 O23 Fe6 126.4(3) . . ?
C46 O24 Fe7 125.3(3) . . ?
C46 O25 Fe6 133.5(3) . . ?
C51 O26 Fe6 90.7(3) . . ?
C51 O27 Fe6 89.6(2) . . ?
C56 O28 Fe1 136.8(3) . . ?
C56 O29 Fe4 132.3(3) . . ?
C82 O30 C79 109.3(5) . . ?
C80 O31 C81 109.7(5) . . ?
C83 O32 C86 111.4(6) . . ?
C84 O33 C85 107.8(7) . . ?
C89 O34 C87 109.6(4) . . ?
C90 O35 C88 109.8(4) . . ?
C92 O36 C94 108.6(5) . . ?
C91 O37 C93 108.8(5) . . ?
O7 C1 O6 124.8(4) . . ?
O7 C1 C2 117.6(4) . . ?
O6 C1 C2 117.4(4) . . ?
C4 C2 C3 109.7(8) . . ?
C4 C2 C5 108.5(8) . . ?
C3 C2 C5 110.2(7) . . ?
C4 C2 C1 110.4(5) . . ?
C3 C2 C1 110.5(5) . . ?
C5 C2 C1 107.6(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O8 125.1(4) . . ?
O9 C6 C7 117.3(4) . . ?
O8 C6 C7 117.6(4) . . ?
C10 C7 C8 110.4(5) . . ?
C10 C7 C9 109.7(5) . . ?
C8 C7 C9 109.8(5) . . ?
C10 C7 C6 107.9(4) . . ?
C8 C7 C6 110.8(4) . . ?
C9 C7 C6 108.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O11 118.4(4) . . ?
O10 C11 C12 122.6(5) . . ?
O11 C11 C12 119.0(5) . . ?
O10 C11 Fe3 61.6(2) . . ?
O11 C11 Fe3 56.9(2) . . ?
C12 C11 Fe3 175.8(4) . . ?
C14 C12 C11 113.0(5) . . ?
C14 C12 C13 111.1(6) . . ?
C11 C12 C13 106.2(5) . . ?
C14 C12 C15 109.1(6) . . ?
C11 C12 C15 107.5(5) . . ?
C13 C12 C15 109.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O12 C16 O13 124.7(4) . . ?
O12 C16 C17 117.8(4) . . ?
O13 C16 C17 117.4(4) . . ?
C20 C17 C18 111.1(4) . . ?
C20 C17 C16 111.0(4) . . ?
C18 C17 C16 111.7(4) . . ?
C20 C17 C19 109.8(4) . . ?
C18 C17 C19 107.9(4) . . ?
C16 C17 C19 105.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 O14 124.7(4) . . ?
O15 C21 C22 116.6(4) . . ?
O14 C21 C22 118.6(4) . . ?
C24 C22 C25 112.8(5) . . ?
C24 C22 C21 110.3(4) . . ?
C25 C22 C21 110.3(4) . . ?
C24 C22 C23 110.6(5) . . ?
C25 C22 C23 107.2(5) . . ?
C21 C22 C23 105.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C26 O17 124.7(4) . . ?
O16 C26 C27 117.1(4) . . ?
O17 C26 C27 118.3(4) . . ?
C30 C27 C26 111.1(4) . . ?
C30 C27 C29 110.2(4) . . ?
C26 C27 C29 107.3(4) . . ?
C30 C27 C28 109.5(4) . . ?
C26 C27 C28 108.1(4) . . ?
C29 C27 C28 110.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C31 O19 124.5(4) . . ?
O18 C31 C32 119.0(4) . . ?
O19 C31 C32 116.5(4) . . ?
C34 C32 C35 112.3(4) . . ?
C34 C32 C31 109.3(4) . . ?
C35 C32 C31 111.1(4) . . ?
C34 C32 C33 109.2(4) . . ?
C35 C32 C33 109.7(4) . . ?
C31 C32 C33 105.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O20 C36 O21 124.3(4) . . ?
O20 C36 C37 116.1(4) . . ?
O21 C36 C37 119.6(4) . . ?
C36 C37 C39 111.8(4) . . ?
C36 C37 C38 107.4(4) . . ?
C39 C37 C38 110.5(4) . . ?
C36 C37 C40 107.0(4) . . ?
C39 C37 C40 109.7(4) . . ?
C38 C37 C40 110.3(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O23 C41 O22 124.4(4) . . ?
O23 C41 C42 117.9(4) . . ?
O22 C41 C42 117.7(4) . . ?
C44 C42 C41 110.6(4) . . ?
C44 C42 C45 111.2(5) . . ?
C41 C42 C45 111.1(4) . . ?
C44 C42 C43 109.2(5) . . ?
C41 C42 C43 106.1(4) . . ?
C45 C42 C43 108.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O25 C46 O24 124.5(4) . . ?
O25 C46 C47 117.8(4) . . ?
O24 C46 C47 117.6(4) . . ?
C46 C47 C50 111.8(4) . . ?
C46 C47 C49 106.5(4) . . ?
C50 C47 C49 109.4(4) . . ?
C46 C47 C48 109.3(4) . . ?
C50 C47 C48 110.5(4) . . ?
C49 C47 C48 109.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O27 C51 O26 117.8(4) . . ?
O27 C51 C52 122.1(4) . . ?
O26 C51 C52 120.0(4) . . ?
O27 C51 Fe6 59.6(2) . . ?
O26 C51 Fe6 58.3(2) . . ?
C52 C51 Fe6 174.1(3) . . ?
C53 C52 C51 110.6(4) . . ?
C53 C52 C54 111.3(4) . . ?
C51 C52 C54 109.5(4) . . ?
C53 C52 C55 109.3(4) . . ?
C51 C52 C55 105.5(4) . . ?
C54 C52 C55 110.4(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C56 O29 125.8(4) . . ?
O28 C56 C57 116.3(4) . . ?
O29 C56 C57 117.9(4) . . ?
C60 C57 C59 111.8(5) . . ?
C60 C57 C56 107.0(4) . . ?
C59 C57 C56 110.9(4) . . ?
C60 C57 C58 109.4(4) . . ?
C59 C57 C58 109.0(4) . . ?
C56 C57 C58 108.5(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 121.3(4) . . ?
N1 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 118.7(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 118.6(4) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
N1 C65 C64 122.2(4) . . ?
N1 C65 C66 116.0(3) . . ?
C64 C65 C66 121.8(4) . . ?
N2 C66 N4 127.2(4) . . ?
N2 C66 C65 116.9(4) . . ?
N4 C66 C65 115.9(3) . . ?
N3 C67 N4 128.5(4) . . ?
N3 C67 C69 116.6(4) . . ?
N4 C67 C69 114.9(4) . . ?
O5 C68 N2 107.1(3) . . ?
O5 C68 N3 111.8(3) . . ?
N2 C68 N3 112.7(3) . . ?
O5 C68 C74 109.0(3) . . ?
N2 C68 C74 109.0(3) . . ?
N3 C68 C74 107.2(3) . . ?
N5 C69 C70 122.3(4) . . ?
N5 C69 C67 115.9(4) . . ?
C70 C69 C67 121.7(4) . . ?
C71 C70 C69 118.2(5) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 118.6(5) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
N5 C73 C72 122.1(5) . . ?
N5 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
N6 C74 C75 121.6(4) . . ?
N6 C74 C68 115.5(3) . . ?
C75 C74 C68 123.0(4) . . ?
C74 C75 C76 119.2(4) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C77 119.3(4) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C78 C77 C76 118.2(4) . . ?
C78 C77 H77 120.9 . . ?
C76 C77 H77 120.9 . . ?
N6 C78 C77 123.1(4) . . ?
N6 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
O30 C79 C80 109.6(5) . . ?
O30 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
O30 C79 H79B 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
O31 C80 C79 110.6(5) . . ?
O31 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
O31 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
O31 C81 C82 111.3(5) . . ?
O31 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
O31 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
O30 C82 C81 109.6(5) . . ?
O30 C82 H82A 109.8 . . ?
C81 C82 H82A 109.8 . . ?
O30 C82 H82B 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
O32 C83 C84 115.4(7) . . ?
O32 C83 H83A 108.4 . . ?
C84 C83 H83A 108.4 . . ?
O32 C83 H83B 108.4 . . ?
C84 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C83 C84 O33 116.1(9) . . ?
C83 C84 H84A 108.3 . . ?
O33 C84 H84A 108.3 . . ?
C83 C84 H84B 108.3 . . ?
O33 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C86 C85 O33 111.2(7) . . ?
C86 C85 H85A 109.4 . . ?
O33 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
O33 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
O32 C86 C85 111.4(7) . . ?
O32 C86 H86A 109.3 . . ?
C85 C86 H86A 109.3 . . ?
O32 C86 H86B 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
O34 C87 C88 110.2(5) . . ?
O34 C87 H87A 109.6 . . ?
C88 C87 H87A 109.6 . . ?
O34 C87 H87B 109.6 . . ?
C88 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
O35 C88 C87 111.1(5) . . ?
O35 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
O35 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
O34 C89 C90 111.2(4) . . ?
O34 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
O34 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
O35 C90 C89 110.4(4) . . ?
O35 C90 H90A 109.6 . . ?
C89 C90 H90A 109.6 . . ?
O35 C90 H90B 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
O37 C91 C92 112.4(6) . . ?
O37 C91 H91A 109.1 . . ?
C92 C91 H91A 109.1 . . ?
O37 C91 H91B 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
O36 C92 C91 109.8(6) . . ?
O36 C92 H92A 109.7 . . ?
C91 C92 H92A 109.7 . . ?
O36 C92 H92B 109.7 . . ?
C91 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
O37 C93 C94 110.4(6) . . ?
O37 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
O37 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
O36 C94 C93 108.2(6) . . ?
O36 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O36 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_am474
_database_code_depnum_ccdc_archive 'CCDC 2108860'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 Cl2 Fe N6 O2'
_chemical_formula_weight         540.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.2814(9)
_cell_length_b                   15.3813(15)
_cell_length_c                   15.9903(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.392(3)
_cell_angle_gamma                90
_cell_volume                     2278.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1909
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      19.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   0.6536
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24615
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_av_R_equivalents  0.1771
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4019
_reflns_number_gt                2679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0007P)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_number_reflns         4019
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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 0.58226(6) 0.39906(4) 0.17712(3) 0.01913(17) Uani 1 1 d . . . . .
Cl1 Cl 0.71987(10) 0.36867(6) 0.06576(6) 0.0244(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45792(10) 0.43193(6) 0.29635(6) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.6822(3) 0.28002(19) 0.24452(18) 0.0194(7) Uani 1 1 d . . . . .
N2 N 0.7705(3) 0.44010(19) 0.25406(18) 0.0169(7) Uani 1 1 d . . . . .
N3 N 0.6242(3) 0.54360(19) 0.15448(17) 0.0167(7) Uani 1 1 d . . . . .
N4 N 0.9554(3) 0.4066(2) 0.35695(18) 0.0202(7) Uani 1 1 d . . . . .
N5 N 0.9240(3) 0.55182(19) 0.30713(17) 0.0182(7) Uani 1 1 d . . . . .
N6 N 1.1828(3) 0.4578(2) 0.4615(2) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.6388(4) 0.1988(2) 0.2342(2) 0.0206(9) Uani 1 1 d . . . . .
H1 H 0.5589 0.1874 0.1959 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7045(4) 0.1288(3) 0.2769(2) 0.0255(10) Uani 1 1 d . . . . .
H2 H 0.6726 0.0711 0.2660 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8162(4) 0.1450(2) 0.3351(2) 0.0262(10) Uani 1 1 d . . . . .
H3 H 0.8598 0.0987 0.3668 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8642(4) 0.2288(2) 0.3470(2) 0.0222(9) Uani 1 1 d . . . . .
H4 H 0.9419 0.2418 0.3863 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7962(4) 0.2935(2) 0.3000(2) 0.0188(9) Uani 1 1 d . . . . .
C6 C 0.8445(4) 0.3839(2) 0.3051(2) 0.0186(9) Uani 1 1 d . . . . .
C7 C 0.9912(4) 0.4906(3) 0.3556(2) 0.0200(9) Uani 1 1 d . . . . .
C8 C 1.1154(4) 0.5207(3) 0.4119(2) 0.0214(9) Uani 1 1 d . . . . .
C9 C 1.1538(4) 0.6050(2) 0.4113(2) 0.0158(8) Uani 1 1 d . . . . .
H9 H 1.1033 0.6454 0.3754 0.019 Uiso 1 1 calc R U . . .
C10 C 1.2660(4) 0.6309(3) 0.4631(2) 0.0332(11) Uani 1 1 d . . . . .
H10 H 1.2948 0.6902 0.4634 0.040 Uiso 1 1 calc R U . . .
C11 C 1.3383(4) 0.5732(3) 0.5149(2) 0.0340(11) Uani 1 1 d . . . . .
H11 H 1.4171 0.5916 0.5513 0.041 Uiso 1 1 calc R U . . .
C12 C 1.2946(4) 0.4882(3) 0.5131(2) 0.0334(11) Uani 1 1 d . . . . .
H12 H 1.3445 0.4481 0.5497 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8134(4) 0.5219(2) 0.2582(2) 0.0179(9) Uani 1 1 d . . . . .
C14 C 0.7303(4) 0.5826(2) 0.2026(2) 0.0162(9) Uani 1 1 d . . . . .
C15 C 0.7604(4) 0.6695(2) 0.1997(2) 0.0211(9) Uani 1 1 d . . . . .
H15 H 0.8363 0.6936 0.2348 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6780(4) 0.7223(3) 0.1445(2) 0.0243(10) Uani 1 1 d . . . . .
H16 H 0.6936 0.7832 0.1422 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5728(4) 0.6825(2) 0.0933(2) 0.0228(9) Uani 1 1 d . . . . .
H17 H 0.5165 0.7160 0.0536 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5491(4) 0.5940(2) 0.0995(2) 0.0190(9) Uani 1 1 d . . . . .
H18 H 0.4767 0.5680 0.0632 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3423(4) 0.3613(3) 0.1108(2) 0.0210(9) Uani 1 1 d . . . . .
C20 C 0.1807(4) 0.3468(2) 0.0889(2) 0.0205(9) Uani 1 1 d . . . . .
C21 C 0.1525(4) 0.2515(2) 0.0660(2) 0.0287(10) Uani 1 1 d . . . . .
H21A H 0.1997 0.2376 0.0144 0.043 Uiso 1 1 calc R U . . .
H21B H 0.0484 0.2418 0.0573 0.043 Uiso 1 1 calc R U . . .
H21C H 0.1914 0.2142 0.1115 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1266(4) 0.4066(2) 0.0176(2) 0.0255(10) Uani 1 1 d . . . . .
H22A H 0.1562 0.4665 0.0304 0.038 Uiso 1 1 calc R U . . .
H22B H 0.0210 0.4035 0.0111 0.038 Uiso 1 1 calc R U . . .
H22C H 0.1677 0.3880 -0.0346 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1066(4) 0.3716(3) 0.1680(2) 0.0256(10) Uani 1 1 d . . . . .
H23A H 0.1514 0.3399 0.2159 0.038 Uiso 1 1 calc R U . . .
H23B H 0.0040 0.3565 0.1613 0.038 Uiso 1 1 calc R U . . .
H23C H 0.1168 0.4343 0.1777 0.038 Uiso 1 1 calc R U . . .
O1 O 0.3951(3) 0.43693(17) 0.10492(15) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.4212(3) 0.30287(16) 0.14278(15) 0.0229(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.110(2) . ?
Fe1 O2 2.151(2) . ?
Fe1 N2 2.170(3) . ?
Fe1 N3 2.290(3) . ?
Fe1 N1 2.293(3) . ?
Fe1 Cl1 2.3000(11) . ?
Fe1 Cl2 2.3415(11) . ?
Fe1 C19 2.479(4) . ?
N1 C1 1.320(4) . ?
N1 C5 1.356(4) . ?
N2 C13 1.320(4) . ?
N2 C6 1.349(4) . ?
N3 C18 1.337(4) . ?
N3 C14 1.354(4) . ?
N4 C6 1.329(4) . ?
N4 C7 1.335(5) . ?
N5 C13 1.335(4) . ?
N5 C7 1.348(4) . ?
N6 C12 1.370(5) . ?
N6 C8 1.378(5) . ?
C1 C2 1.395(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(5) . ?
C7 C8 1.494(5) . ?
C8 C9 1.345(5) . ?
C9 C10 1.352(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.475(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O2 1.249(4) . ?
C19 O1 1.268(4) . ?
C19 C20 1.535(5) . ?
C20 C23 1.523(5) . ?
C20 C22 1.527(5) . ?
C20 C21 1.530(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 60.87(9) . . ?
O1 Fe1 N2 147.02(11) . . ?
O2 Fe1 N2 150.30(10) . . ?
O1 Fe1 N3 77.73(10) . . ?
O2 Fe1 N3 138.54(10) . . ?
N2 Fe1 N3 70.65(10) . . ?
O1 Fe1 N1 140.79(11) . . ?
O2 Fe1 N1 80.01(10) . . ?
N2 Fe1 N1 71.09(11) . . ?
N3 Fe1 N1 141.44(10) . . ?
O1 Fe1 Cl1 96.28(7) . . ?
O2 Fe1 Cl1 94.12(7) . . ?
N2 Fe1 Cl1 91.88(8) . . ?
N3 Fe1 Cl1 88.14(8) . . ?
N1 Fe1 Cl1 88.50(8) . . ?
O1 Fe1 Cl2 87.50(7) . . ?
O2 Fe1 Cl2 89.31(7) . . ?
N2 Fe1 Cl2 83.95(8) . . ?
N3 Fe1 Cl2 90.89(8) . . ?
N1 Fe1 Cl2 89.71(8) . . ?
Cl1 Fe1 Cl2 175.80(4) . . ?
O1 Fe1 C19 30.78(10) . . ?
O2 Fe1 C19 30.27(10) . . ?
N2 Fe1 C19 169.59(11) . . ?
N3 Fe1 C19 108.47(12) . . ?
N1 Fe1 C19 110.02(12) . . ?
Cl1 Fe1 C19 98.48(9) . . ?
Cl2 Fe1 C19 85.70(9) . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Fe1 125.8(2) . . ?
C5 N1 Fe1 117.7(2) . . ?
C13 N2 C6 116.0(3) . . ?
C13 N2 Fe1 122.4(2) . . ?
C6 N2 Fe1 121.4(2) . . ?
C18 N3 C14 116.8(3) . . ?
C18 N3 Fe1 125.5(2) . . ?
C14 N3 Fe1 117.7(2) . . ?
C6 N4 C7 115.4(3) . . ?
C13 N5 C7 114.2(3) . . ?
C12 N6 C8 114.2(4) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
N4 C6 N2 123.8(3) . . ?
N4 C6 C5 120.6(3) . . ?
N2 C6 C5 115.6(3) . . ?
N4 C7 N5 125.3(3) . . ?
N4 C7 C8 118.3(3) . . ?
N5 C7 C8 116.4(3) . . ?
C9 C8 N6 124.8(3) . . ?
C9 C8 C7 119.3(3) . . ?
N6 C8 C7 115.9(4) . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N6 C12 C11 123.4(4) . . ?
N6 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N2 C13 N5 125.3(3) . . ?
N2 C13 C14 115.3(3) . . ?
N5 C13 C14 119.4(3) . . ?
N3 C14 C15 123.8(3) . . ?
N3 C14 C13 113.6(3) . . ?
C15 C14 C13 122.6(3) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
N3 C18 C17 122.6(3) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O2 C19 O1 118.0(3) . . ?
O2 C19 C20 122.0(3) . . ?
O1 C19 C20 119.5(3) . . ?
O2 C19 Fe1 60.21(19) . . ?
O1 C19 Fe1 58.34(18) . . ?
C20 C19 Fe1 166.4(3) . . ?
C23 C20 C22 109.0(3) . . ?
C23 C20 C21 111.1(3) . . ?
C22 C20 C21 110.7(3) . . ?
C23 C20 C19 104.9(3) . . ?
C22 C20 C19 110.9(3) . . ?
C21 C20 C19 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 O1 Fe1 90.9(2) . . ?
C19 O2 Fe1 89.5(2) . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_am287new
_database_code_depnum_ccdc_archive 'CCDC 2108863'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H123 Fe7 N7 O29'
_chemical_formula_weight         2037.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   24.887(18)
_cell_length_b                   12.069(9)
_cell_length_c                   35.14(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.01(2)
_cell_angle_gamma                90
_cell_volume                     10036(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1332
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      15.27

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             4264
_exptl_transmission_factor_min   0.793
_exptl_transmission_factor_max   0.939
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71446
_diffrn_reflns_av_unetI/netI     0.1989
_diffrn_reflns_av_R_equivalents  0.2388
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.848
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             15422
_reflns_number_gt                8095
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0623P)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     SHELXL
_refine_ls_extinction_coef       0.00177(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15422
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75583(6) 0.24714(10) 0.89179(4) 0.0287(4) Uani 1 1 d . . . . .
Fe2 Fe 0.73368(5) 0.39012(9) 0.94932(4) 0.0252(3) Uani 1 1 d . . . . .
Fe3 Fe 0.63983(6) 0.39178(10) 0.85351(4) 0.0303(4) Uani 1 1 d . . . . .
Fe4 Fe 0.76097(5) 0.12568(9) 0.98314(4) 0.0265(3) Uani 1 1 d . . . . .
Fe5 Fe 0.71918(5) 0.10367(9) 1.05552(4) 0.0261(3) Uani 1 1 d . . . . .
Fe6 Fe 0.82358(5) -0.02060(10) 1.12800(4) 0.0290(4) Uani 1 1 d . . . . .
Fe7 Fe 0.80205(5) 0.24116(10) 1.13241(4) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.6440(4) 0.1514(7) 0.8432(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.6222(4) 0.0620(7) 0.8119(3) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.6336(5) 0.1073(9) 0.7740(3) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.6086 0.1705 0.7636 0.084 Uiso 1 1 calc R U . . .
H3B H 0.6263 0.0490 0.7536 0.084 Uiso 1 1 calc R U . . .
H3C H 0.6731 0.1311 0.7807 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5579(4) 0.0430(8) 0.8024(3) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.5498 0.0186 0.8267 0.076 Uiso 1 1 calc R U . . .
H4B H 0.5454 -0.0141 0.7817 0.076 Uiso 1 1 calc R U . . .
H4C H 0.5377 0.1123 0.7928 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6560(4) -0.0458(7) 0.8253(3) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.6964 -0.0303 0.8314 0.069 Uiso 1 1 calc R U . . .
H5B H 0.6444 -0.1007 0.8038 0.069 Uiso 1 1 calc R U . . .
H5C H 0.6486 -0.0747 0.8493 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7219(4) 0.3452(8) 0.8088(3) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.7444(4) 0.3826(9) 0.7752(3) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.7034(7) 0.3546(14) 0.7361(4) 0.140(7) Uani 1 1 d . U . . .
H8A H 0.6698 0.4014 0.7313 0.211 Uiso 1 1 calc R U . . .
H8B H 0.6925 0.2765 0.7360 0.211 Uiso 1 1 calc R U . . .
H8C H 0.7206 0.3672 0.7149 0.211 Uiso 1 1 calc R U . . .
C9 C 0.7996(6) 0.3228(12) 0.7768(5) 0.121(6) Uani 1 1 d . . . . .
H9A H 0.7947 0.2427 0.7789 0.181 Uiso 1 1 calc R U . . .
H9B H 0.8301 0.3485 0.8001 0.181 Uiso 1 1 calc R U . . .
H9C H 0.8093 0.3389 0.7524 0.181 Uiso 1 1 calc R U . . .
C10 C 0.7548(7) 0.5056(10) 0.7803(5) 0.122(6) Uani 1 1 d . . . . .
H10A H 0.7569 0.5375 0.7552 0.183 Uiso 1 1 calc R U . . .
H10B H 0.7905 0.5188 0.8015 0.183 Uiso 1 1 calc R U . . .
H10C H 0.7238 0.5404 0.7876 0.183 Uiso 1 1 calc R U . . .
C11 C 0.8165(4) 0.0292(7) 0.9246(3) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.8558(4) -0.0604(7) 0.9177(3) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.8238(5) -0.1151(8) 0.8778(3) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.7914 -0.1563 0.8807 0.093 Uiso 1 1 calc R U . . .
H13B H 0.8491 -0.1661 0.8698 0.093 Uiso 1 1 calc R U . . .
H13C H 0.8105 -0.0579 0.8572 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8717(4) -0.1446(8) 0.9510(3) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.8866 -0.1064 0.9767 0.077 Uiso 1 1 calc R U . . .
H14B H 0.9007 -0.1945 0.9471 0.077 Uiso 1 1 calc R U . . .
H14C H 0.8382 -0.1876 0.9508 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9100(4) -0.0044(8) 0.9144(3) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.8999 0.0518 0.8932 0.088 Uiso 1 1 calc R U . . .
H15B H 0.9344 -0.0603 0.9079 0.088 Uiso 1 1 calc R U . . .
H15C H 0.9302 0.0309 0.9399 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8427(4) 0.4127(7) 0.9305(3) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.8988(4) 0.4737(7) 0.9334(3) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.8846(4) 0.5490(9) 0.8957(3) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.9177 0.5943 0.8965 0.084 Uiso 1 1 calc R U . . .
H18B H 0.8528 0.5975 0.8952 0.084 Uiso 1 1 calc R U . . .
H18C H 0.8745 0.5028 0.8716 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9444(4) 0.3919(9) 0.9336(3) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.9788 0.4319 0.9337 0.091 Uiso 1 1 calc R U . . .
H19B H 0.9318 0.3452 0.9096 0.091 Uiso 1 1 calc R U . . .
H19C H 0.9525 0.3453 0.9575 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9170(4) 0.5445(7) 0.9714(3) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.9272 0.4961 0.9949 0.055 Uiso 1 1 calc R U . . .
H20B H 0.8857 0.5928 0.9721 0.055 Uiso 1 1 calc R U . . .
H20C H 0.9496 0.5898 0.9714 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6083(4) 0.4082(6) 0.9309(3) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.5669(4) 0.4553(8) 0.9506(3) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.5782(4) 0.4045(9) 0.9923(3) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.5738 0.3239 0.9899 0.084 Uiso 1 1 calc R U . . .
H23B H 0.5513 0.4347 1.0048 0.084 Uiso 1 1 calc R U . . .
H23C H 0.6168 0.4225 1.0088 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5787(4) 0.5800(7) 0.9554(3) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.6173 0.5921 0.9731 0.073 Uiso 1 1 calc R U . . .
H24B H 0.5518 0.6147 0.9670 0.073 Uiso 1 1 calc R U . . .
H24C H 0.5746 0.6128 0.9292 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5058(4) 0.4354(8) 0.9256(3) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.4991 0.4679 0.8990 0.068 Uiso 1 1 calc R U . . .
H25B H 0.4805 0.4699 0.9387 0.068 Uiso 1 1 calc R U . . .
H25C H 0.4984 0.3555 0.9230 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5813(4) 0.5459(7) 0.8180(3) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.5460(4) 0.6473(7) 0.7983(3) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.5483(4) 0.7322(7) 0.8314(3) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.5872 0.7579 0.8434 0.075 Uiso 1 1 calc R U . . .
H28B H 0.5351 0.6973 0.8521 0.075 Uiso 1 1 calc R U . . .
H28C H 0.5239 0.7954 0.8200 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4836(5) 0.6142(8) 0.7772(3) 0.063(3) Uani 1 1 d . . . . .
H29A H 0.4621 0.6799 0.7647 0.095 Uiso 1 1 calc R U . . .
H29B H 0.4672 0.5835 0.7969 0.095 Uiso 1 1 calc R U . . .
H29C H 0.4821 0.5585 0.7566 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5732(4) 0.6927(8) 0.7679(3) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.6133 0.7080 0.7814 0.076 Uiso 1 1 calc R U . . .
H30B H 0.5541 0.7613 0.7562 0.076 Uiso 1 1 calc R U . . .
H30C H 0.5697 0.6379 0.7467 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6424(4) 0.0661(7) 0.9717(3) 0.0289(16) Uani 1 1 d . . . . .
C32 C 0.5847(4) 0.0269(7) 0.9472(3) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.5586(5) 0.1201(10) 0.9176(4) 0.084(4) Uani 1 1 d . . . . .
H33A H 0.5551 0.1870 0.9324 0.125 Uiso 1 1 calc R U . . .
H33B H 0.5212 0.0973 0.9004 0.125 Uiso 1 1 calc R U . . .
H33C H 0.5830 0.1355 0.9010 0.125 Uiso 1 1 calc R U . . .
C34 C 0.5888(5) -0.0720(10) 0.9224(4) 0.092(4) Uani 1 1 d . U . . .
H34A H 0.6213 -0.0632 0.9124 0.139 Uiso 1 1 calc R U . . .
H34B H 0.5542 -0.0784 0.8997 0.139 Uiso 1 1 calc R U . . .
H34C H 0.5938 -0.1391 0.9388 0.139 Uiso 1 1 calc R U . . .
C35 C 0.5471(5) 0.0024(13) 0.9719(3) 0.111(6) Uani 1 1 d . . . . .
H35A H 0.5649 -0.0537 0.9920 0.167 Uiso 1 1 calc R U . . .
H35B H 0.5108 -0.0255 0.9546 0.167 Uiso 1 1 calc R U . . .
H35C H 0.5410 0.0703 0.9853 0.167 Uiso 1 1 calc R U . . .
C36 C 0.7062(4) -0.1109(7) 1.0970(3) 0.0289(16) Uani 1 1 d . . . . .
C37 C 0.6637(4) -0.1951(7) 1.1025(3) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.6056(4) -0.1433(8) 1.0945(3) 0.045(3) Uani 1 1 d . . . . .
H38A H 0.6070 -0.0873 1.1149 0.068 Uiso 1 1 calc R U . . .
H38B H 0.5782 -0.2009 1.0953 0.068 Uiso 1 1 calc R U . . .
H38C H 0.5943 -0.1083 1.0680 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6592(5) -0.2875(8) 1.0708(3) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.6479 -0.2546 1.0440 0.084 Uiso 1 1 calc R U . . .
H39B H 0.6310 -0.3423 1.0724 0.084 Uiso 1 1 calc R U . . .
H39C H 0.6960 -0.3239 1.0759 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6854(4) -0.2415(8) 1.1448(3) 0.048(3) Uani 1 1 d . . . . .
H40A H 0.7235 -0.2714 1.1495 0.072 Uiso 1 1 calc R U . . .
H40B H 0.6601 -0.3007 1.1479 0.072 Uiso 1 1 calc R U . . .
H40C H 0.6865 -0.1823 1.1641 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8832(4) -0.1532(7) 1.1071(3) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.9267(4) -0.2244(7) 1.0959(3) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.8950(4) -0.2887(8) 1.0583(3) 0.056(3) Uani 1 1 d . . . . .
H43A H 0.9220 -0.3318 1.0491 0.083 Uiso 1 1 calc R U . . .
H43B H 0.8749 -0.2366 1.0373 0.083 Uiso 1 1 calc R U . . .
H43C H 0.8678 -0.3388 1.0643 0.083 Uiso 1 1 calc R U . . .
C44 C 0.9557(5) -0.3048(9) 1.1293(3) 0.071(4) Uani 1 1 d . . . . .
H44A H 0.9768 -0.2631 1.1532 0.107 Uiso 1 1 calc R U . . .
H44B H 0.9818 -0.3521 1.1207 0.107 Uiso 1 1 calc R U . . .
H44C H 0.9272 -0.3510 1.1356 0.107 Uiso 1 1 calc R U . . .
C45 C 0.9694(4) -0.1466(8) 1.0864(3) 0.059(3) Uani 1 1 d . . . . .
H45A H 0.9901 -0.1057 1.1106 0.088 Uiso 1 1 calc R U . . .
H45B H 0.9493 -0.0941 1.0655 0.088 Uiso 1 1 calc R U . . .
H45C H 0.9960 -0.1900 1.0769 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8089(4) 0.0769(8) 1.1995(3) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.7990(4) 0.0656(7) 1.2399(3) 0.035(2) Uani 1 1 d . . . . .
C48 C 0.7646(6) -0.0359(8) 1.2411(3) 0.077(4) Uani 1 1 d . . . . .
H48A H 0.7574 -0.0397 1.2670 0.116 Uiso 1 1 calc R U . . .
H48B H 0.7853 -0.1021 1.2376 0.116 Uiso 1 1 calc R U . . .
H48C H 0.7285 -0.0321 1.2196 0.116 Uiso 1 1 calc R U . . .
C49 C 0.7696(5) 0.1678(9) 1.2500(3) 0.063(4) Uani 1 1 d . . . . .
H49A H 0.7333 0.1786 1.2292 0.095 Uiso 1 1 calc R U . . .
H49B H 0.7935 0.2331 1.2512 0.095 Uiso 1 1 calc R U . . .
H49C H 0.7634 0.1571 1.2759 0.095 Uiso 1 1 calc R U . . .
C50 C 0.8582(5) 0.0539(12) 1.2708(3) 0.084(4) Uani 1 1 d . . . . .
H50A H 0.8549 0.0556 1.2979 0.126 Uiso 1 1 calc R U . . .
H50B H 0.8822 0.1153 1.2676 0.126 Uiso 1 1 calc R U . . .
H50C H 0.8750 -0.0166 1.2666 0.126 Uiso 1 1 calc R U . . .
C51 C 0.9179(4) 0.1563(8) 1.1564(3) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.9787(4) 0.1773(7) 1.1801(3) 0.036(2) Uani 1 1 d . . . . .
C53 C 1.0156(4) 0.0764(8) 1.1796(3) 0.056(3) Uani 1 1 d . . . . .
H53A H 1.0229 0.0723 1.1538 0.083 Uiso 1 1 calc R U . . .
H53B H 0.9960 0.0090 1.1836 0.083 Uiso 1 1 calc R U . . .
H53C H 1.0515 0.0831 1.2012 0.083 Uiso 1 1 calc R U . . .
C54 C 0.9779(4) 0.1974(9) 1.2235(3) 0.054(3) Uani 1 1 d . . . . .
H54A H 1.0164 0.2130 1.2408 0.081 Uiso 1 1 calc R U . . .
H54B H 0.9635 0.1311 1.2332 0.081 Uiso 1 1 calc R U . . .
H54C H 0.9535 0.2606 1.2239 0.081 Uiso 1 1 calc R U . . .
C55 C 1.0015(4) 0.2788(8) 1.1653(3) 0.058(3) Uani 1 1 d . . . . .
H55A H 0.9972 0.2703 1.1368 0.087 Uiso 1 1 calc R U . . .
H55B H 1.0416 0.2878 1.1803 0.087 Uiso 1 1 calc R U . . .
H55C H 0.9805 0.3443 1.1692 0.087 Uiso 1 1 calc R U . . .
C56 C 0.6769(4) 0.2492(7) 1.1103(3) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.6239(4) 0.2832(8) 1.1206(3) 0.037(3) Uani 1 1 d . . . . .
C58 C 0.5706(4) 0.2472(8) 1.0887(3) 0.051(3) Uani 1 1 d . . . . .
H58A H 0.5689 0.1661 1.0877 0.076 Uiso 1 1 calc R U . . .
H58B H 0.5707 0.2762 1.0627 0.076 Uiso 1 1 calc R U . . .
H58C H 0.5376 0.2759 1.0952 0.076 Uiso 1 1 calc R U . . .
C59 C 0.6265(5) 0.2381(11) 1.1612(3) 0.082(5) Uani 1 1 d . . . . .
H59A H 0.6239 0.1571 1.1599 0.122 Uiso 1 1 calc R U . . .
H59B H 0.5949 0.2680 1.1691 0.122 Uiso 1 1 calc R U . . .
H59C H 0.6622 0.2600 1.1809 0.122 Uiso 1 1 calc R U . . .
C60 C 0.6265(5) 0.4128(8) 1.1224(4) 0.072(4) Uani 1 1 d . . . . .
H60A H 0.5932 0.4414 1.1284 0.108 Uiso 1 1 calc R U . . .
H60B H 0.6272 0.4419 1.0965 0.108 Uiso 1 1 calc R U . . .
H60C H 0.6607 0.4363 1.1433 0.108 Uiso 1 1 calc R U . . .
C61 C 0.7103(4) 0.6414(7) 0.9282(3) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.6985 0.6175 0.9011 0.037 Uiso 1 1 calc R U . . .
C62 C 0.7109(4) 0.7537(7) 0.9367(3) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.6994 0.8063 0.9156 0.043 Uiso 1 1 calc R U . . .
C63 C 0.7282(4) 0.7885(7) 0.9758(3) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.7283 0.8652 0.9820 0.038 Uiso 1 1 calc R U . . .
C64 C 0.7454(4) 0.7108(7) 1.0061(3) 0.028(2) Uani 1 1 d . . . . .
H64 H 0.7583 0.7332 1.0333 0.034 Uiso 1 1 calc R U . . .
C65 C 0.7435(4) 0.5992(7) 0.9959(3) 0.028(2) Uani 1 1 d . . . . .
C66 C 0.7630(4) 0.5092(7) 1.0263(3) 0.027(2) Uani 1 1 d . . . . .
C67 C 0.7893(3) 0.4554(7) 1.0909(3) 0.025(2) Uani 1 1 d . . . . .
C68 C 0.7821(4) 0.3174(6) 1.0408(2) 0.024(2) Uani 1 1 d . . . . .
C69 C 0.8075(4) 0.4864(7) 1.1333(2) 0.025(2) Uani 1 1 d . . . . .
C70 C 0.8164(4) 0.5970(7) 1.1458(3) 0.033(2) Uani 1 1 d . . . . .
H70 H 0.8072 0.6556 1.1269 0.040 Uiso 1 1 calc R U . . .
C71 C 0.8393(4) 0.6199(7) 1.1870(3) 0.034(2) Uani 1 1 d . . . . .
H71 H 0.8460 0.6941 1.1963 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8516(4) 0.5328(7) 1.2135(3) 0.036(2) Uani 1 1 d . . . . .
H72 H 0.8677 0.5451 1.2414 0.043 Uiso 1 1 calc R U . . .
C73 C 0.8397(4) 0.4253(7) 1.1981(3) 0.031(2) Uani 1 1 d . . . . .
H73 H 0.8472 0.3650 1.2164 0.037 Uiso 1 1 calc R U . . .
C74 C 0.8413(4) 0.2810(7) 1.0400(2) 0.027(2) Uani 1 1 d . . . . .
C75 C 0.8898(4) 0.3446(7) 1.0578(2) 0.028(2) Uani 1 1 d . . . . .
H75 H 0.8871 0.4121 1.0710 0.034 Uiso 1 1 calc R U . . .
C76 C 0.9415(4) 0.3086(7) 1.0559(3) 0.037(2) Uani 1 1 d . . . . .
H76 H 0.9751 0.3494 1.0682 0.045 Uiso 1 1 calc R U . . .
C77 C 0.9430(4) 0.2109(8) 1.0357(3) 0.037(2) Uani 1 1 d . . . . .
H77 H 0.9780 0.1840 1.0339 0.045 Uiso 1 1 calc R U . . .
C78 C 0.8941(4) 0.1522(7) 1.0181(3) 0.035(2) Uani 1 1 d . . . . .
H78 H 0.8963 0.0847 1.0047 0.042 Uiso 1 1 calc R U . . .
C79 C 0.9379(5) 0.3172(10) 0.3113(3) 0.050(3) Uani 1 1 d . . . . .
C80 C 0.9745(4) 0.2250(8) 0.3293(3) 0.046(3) Uani 1 1 d . . . . .
H80A H 1.0113 0.2535 0.3457 0.069 Uiso 1 1 calc R U . . .
H80B H 0.9796 0.1770 0.3082 0.069 Uiso 1 1 calc R U . . .
H80C H 0.9573 0.1824 0.3463 0.069 Uiso 1 1 calc R U . . .
O1 O 0.7099(2) 0.3821(4) 0.89164(17) 0.0306(15) Uani 1 1 d . . . . .
O2 O 0.7573(2) 0.2410(4) 0.94777(16) 0.0249(14) Uani 1 1 d . . . . .
O3 O 0.7852(2) 0.1075(4) 1.10323(16) 0.0278(15) Uani 1 1 d . . . . .
O4 O 0.7588(2) 0.0131(4) 1.02493(16) 0.0236(14) Uani 1 1 d . . . . .
O5 O 0.7442(2) 0.2287(4) 1.02695(15) 0.0237(14) Uani 1 1 d . . . . .
O6 O 0.6913(3) 0.1425(5) 0.86800(18) 0.0342(16) Uani 1 1 d . . . . .
O7 O 0.6120(3) 0.2354(5) 0.84071(18) 0.0351(16) Uani 1 1 d . . . . .
O8 O 0.7530(3) 0.2794(5) 0.83473(18) 0.0393(17) Uani 1 1 d . . . . .
O9 O 0.6746(3) 0.3802(5) 0.80901(18) 0.0367(16) Uani 1 1 d . . . . .
O10 O 0.8043(2) 0.1068(5) 0.89978(18) 0.0317(15) Uani 1 1 d . . . . .
O11 O 0.8005(2) 0.0210(4) 0.95568(18) 0.0312(15) Uani 1 1 d . . . . .
O12 O 0.8300(2) 0.3329(4) 0.90623(17) 0.0297(15) Uani 1 1 d . . . . .
O13 O 0.8139(2) 0.4463(5) 0.95206(18) 0.0318(15) Uani 1 1 d . . . . .
O14 O 0.6551(2) 0.3747(4) 0.95303(17) 0.0284(15) Uani 1 1 d . . . . .
O15 O 0.5945(2) 0.4119(5) 0.89314(18) 0.0327(15) Uani 1 1 d . . . . .
O16 O 0.6303(3) 0.5603(5) 0.84325(18) 0.0365(16) Uani 1 1 d . . . . .
O17 O 0.5628(3) 0.4482(5) 0.80949(18) 0.0377(16) Uani 1 1 d . . . . .
O18 O 0.6809(2) 0.0749(4) 0.95567(17) 0.0255(14) Uani 1 1 d . . . . .
O19 O 0.6491(2) 0.0897(4) 1.00818(17) 0.0305(15) Uani 1 1 d . . . . .
O20 O 0.6853(2) -0.0238(4) 1.07733(17) 0.0324(15) Uani 1 1 d . . . . .
O21 O 0.7578(2) -0.1290(4) 1.11038(17) 0.0282(15) Uani 1 1 d . . . . .
O22 O 0.8755(3) -0.1644(5) 1.14047(19) 0.0335(16) Uani 1 1 d . . . . .
O23 O 0.8569(3) -0.0757(5) 1.08335(18) 0.0339(16) Uani 1 1 d . . . . .
O24 O 0.8084(3) -0.0110(5) 1.17978(17) 0.0354(16) Uani 1 1 d . . . . .
O25 O 0.8178(2) 0.1741(4) 1.18824(17) 0.0284(15) Uani 1 1 d . . . . .
O26 O 0.8996(2) 0.0551(5) 1.15304(18) 0.0342(16) Uani 1 1 d . . . . .
O27 O 0.8864(2) 0.2386(4) 1.14174(17) 0.0267(14) Uani 1 1 d . . . . .
O28 O 0.6711(2) 0.2049(5) 1.07710(18) 0.0303(15) Uani 1 1 d . . . . .
O29 O 0.7241(3) 0.2659(4) 1.13709(18) 0.0315(15) Uani 1 1 d . . . . .
N1 N 0.7262(3) 0.5657(5) 0.9577(2) 0.0231(17) Uani 1 1 d . . . . .
N2 N 0.7626(3) 0.4081(5) 1.0121(2) 0.0221(17) Uani 1 1 d . . . . .
N3 N 0.7881(3) 0.3476(5) 1.0825(2) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.7784(3) 0.5401(6) 1.0651(2) 0.0308(19) Uani 1 1 d . . . . .
N5 N 0.8187(3) 0.4036(5) 1.1598(2) 0.0262(18) Uani 1 1 d . . . . .
N6 N 0.8429(3) 0.1880(5) 1.0193(2) 0.0287(18) Uani 1 1 d . . . . .
N7 N 0.9090(4) 0.3911(8) 0.2989(3) 0.064(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.957(5) . ?
Fe1 O1 1.989(5) . ?
Fe1 O6 2.010(6) . ?
Fe1 O8 2.022(6) . ?
Fe1 O12 2.039(6) . ?
Fe1 O10 2.048(6) . ?
Fe1 Fe2 2.838(2) . ?
Fe2 O2 1.900(5) . ?
Fe2 O1 1.930(6) . ?
Fe2 O14 2.007(6) . ?
Fe2 O13 2.082(6) . ?
Fe2 N2 2.108(7) . ?
Fe2 N1 2.155(7) . ?
Fe3 O1 1.844(6) . ?
Fe3 O7 2.012(6) . ?
Fe3 O9 2.012(6) . ?
Fe3 O15 2.059(6) . ?
Fe3 O16 2.067(6) . ?
Fe3 O17 2.167(6) . ?
Fe3 C26 2.453(9) . ?
Fe4 O2 1.849(5) . ?
Fe4 O4 2.014(5) . ?
Fe4 O11 2.020(6) . ?
Fe4 O18 2.023(6) . ?
Fe4 O5 2.118(5) . ?
Fe4 N6 2.175(7) . ?
Fe5 O3 1.951(6) . ?
Fe5 O4 1.994(5) . ?
Fe5 O19 2.011(6) . ?
Fe5 O28 2.014(6) . ?
Fe5 O5 2.016(5) . ?
Fe5 O20 2.016(6) . ?
Fe6 O3 1.884(5) . ?
Fe6 O24 1.972(6) . ?
Fe6 O21 2.036(6) . ?
Fe6 O26 2.040(6) . ?
Fe6 O23 2.097(6) . ?
Fe6 O22 2.126(6) . ?
Fe6 C41 2.444(9) . ?
Fe7 O3 1.887(5) . ?
Fe7 O29 2.018(6) . ?
Fe7 O27 2.022(6) . ?
Fe7 O25 2.045(6) . ?
Fe7 N3 2.113(7) . ?
Fe7 N5 2.167(7) . ?
C1 O6 1.234(10) . ?
C1 O7 1.275(10) . ?
C1 C2 1.515(12) . ?
C2 C5 1.541(12) . ?
C2 C3 1.546(12) . ?
C2 C4 1.546(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O9 1.254(11) . ?
C6 O8 1.275(11) . ?
C6 C7 1.522(13) . ?
C7 C8 1.476(17) . ?
C7 C10 1.508(15) . ?
C7 C9 1.539(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O10 1.250(10) . ?
C11 O11 1.279(10) . ?
C11 C12 1.527(12) . ?
C12 C14 1.508(12) . ?
C12 C13 1.532(13) . ?
C12 C15 1.545(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O13 1.260(10) . ?
C16 O12 1.261(10) . ?
C16 C17 1.553(12) . ?
C17 C19 1.504(12) . ?
C17 C20 1.530(12) . ?
C17 C18 1.556(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O14 1.252(10) . ?
C21 O15 1.264(10) . ?
C21 C22 1.519(12) . ?
C22 C25 1.522(12) . ?
C22 C23 1.529(12) . ?
C22 C24 1.533(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O17 1.268(10) . ?
C26 O16 1.280(10) . ?
C26 C27 1.539(12) . ?
C27 C30 1.530(13) . ?
C27 C28 1.541(12) . ?
C27 C29 1.552(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O18 1.255(10) . ?
C31 O19 1.274(10) . ?
C31 C32 1.505(12) . ?
C32 C35 1.488(13) . ?
C32 C34 1.501(13) . ?
C32 C33 1.532(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O21 1.244(10) . ?
C36 O20 1.277(10) . ?
C36 C37 1.521(12) . ?
C37 C38 1.518(12) . ?
C37 C40 1.521(12) . ?
C37 C39 1.557(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O22 1.251(10) . ?
C41 O23 1.289(10) . ?
C41 C42 1.527(12) . ?
C42 C44 1.522(13) . ?
C42 C43 1.525(13) . ?
C42 C45 1.530(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O24 1.265(10) . ?
C46 O25 1.279(10) . ?
C46 C47 1.521(12) . ?
C47 C48 1.503(12) . ?
C47 C49 1.528(12) . ?
C47 C50 1.543(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O27 1.272(10) . ?
C51 O26 1.295(10) . ?
C51 C52 1.506(12) . ?
C52 C55 1.508(12) . ?
C52 C53 1.528(12) . ?
C52 C54 1.551(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O28 1.251(10) . ?
C56 O29 1.274(10) . ?
C56 C57 1.528(12) . ?
C57 C59 1.510(13) . ?
C57 C58 1.511(12) . ?
C57 C60 1.567(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N1 1.348(10) . ?
C61 C62 1.387(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(11) . ?
C64 H64 0.9500 . ?
C65 N1 1.337(10) . ?
C65 C66 1.496(12) . ?
C66 N2 1.317(10) . ?
C66 N4 1.348(10) . ?
C67 N3 1.332(10) . ?
C67 N4 1.339(10) . ?
C67 C69 1.466(11) . ?
C68 O5 1.409(9) . ?
C68 N2 1.466(10) . ?
C68 N3 1.474(10) . ?
C68 C74 1.545(12) . ?
C69 N5 1.334(10) . ?
C69 C70 1.401(11) . ?
C70 C71 1.407(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(11) . ?
C72 H72 0.9500 . ?
C73 N5 1.312(10) . ?
C73 H73 0.9500 . ?
C74 N6 1.346(10) . ?
C74 C75 1.404(11) . ?
C75 C76 1.379(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(12) . ?
C77 H77 0.9500 . ?
C78 N6 1.360(10) . ?
C78 H78 0.9500 . ?
C79 N7 1.144(12) . ?
C79 C80 1.452(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 82.3(2) . . ?
O2 Fe1 O6 99.1(2) . . ?
O1 Fe1 O6 97.4(3) . . ?
O2 Fe1 O8 171.0(2) . . ?
O1 Fe1 O8 89.8(2) . . ?
O6 Fe1 O8 86.0(3) . . ?
O2 Fe1 O12 92.0(2) . . ?
O1 Fe1 O12 93.5(2) . . ?
O6 Fe1 O12 165.3(2) . . ?
O8 Fe1 O12 84.3(2) . . ?
O2 Fe1 O10 90.2(2) . . ?
O1 Fe1 O10 172.5(2) . . ?
O6 Fe1 O10 84.2(2) . . ?
O8 Fe1 O10 97.7(2) . . ?
O12 Fe1 O10 86.3(2) . . ?
O2 Fe1 Fe2 41.83(15) . . ?
O1 Fe1 Fe2 42.78(17) . . ?
O6 Fe1 Fe2 111.85(18) . . ?
O8 Fe1 Fe2 129.37(18) . . ?
O12 Fe1 Fe2 82.81(17) . . ?
O10 Fe1 Fe2 129.88(18) . . ?
O2 Fe2 O1 85.4(2) . . ?
O2 Fe2 O14 103.3(2) . . ?
O1 Fe2 O14 94.3(2) . . ?
O2 Fe2 O13 90.5(2) . . ?
O1 Fe2 O13 92.5(2) . . ?
O14 Fe2 O13 165.0(2) . . ?
O2 Fe2 N2 96.8(2) . . ?
O1 Fe2 N2 176.3(3) . . ?
O14 Fe2 N2 88.0(2) . . ?
O13 Fe2 N2 84.6(2) . . ?
O2 Fe2 N1 167.5(3) . . ?
O1 Fe2 N1 100.5(2) . . ?
O14 Fe2 N1 87.4(2) . . ?
O13 Fe2 N1 78.2(2) . . ?
N2 Fe2 N1 76.8(3) . . ?
O2 Fe2 Fe1 43.42(16) . . ?
O1 Fe2 Fe1 44.43(16) . . ?
O14 Fe2 Fe1 113.41(17) . . ?
O13 Fe2 Fe1 80.58(17) . . ?
N2 Fe2 Fe1 136.80(18) . . ?
N1 Fe2 Fe1 137.68(19) . . ?
O1 Fe3 O7 106.6(2) . . ?
O1 Fe3 O9 91.3(3) . . ?
O7 Fe3 O9 87.8(2) . . ?
O1 Fe3 O15 96.2(3) . . ?
O7 Fe3 O15 92.3(2) . . ?
O9 Fe3 O15 172.1(3) . . ?
O1 Fe3 O16 102.8(2) . . ?
O7 Fe3 O16 150.6(3) . . ?
O9 Fe3 O16 89.2(2) . . ?
O15 Fe3 O16 86.8(2) . . ?
O1 Fe3 O17 165.2(2) . . ?
O7 Fe3 O17 88.2(2) . . ?
O9 Fe3 O17 88.0(3) . . ?
O15 Fe3 O17 84.1(2) . . ?
O16 Fe3 O17 62.5(2) . . ?
O1 Fe3 C26 134.2(3) . . ?
O7 Fe3 C26 119.2(3) . . ?
O9 Fe3 C26 89.3(3) . . ?
O15 Fe3 C26 83.8(3) . . ?
O16 Fe3 C26 31.4(3) . . ?
O17 Fe3 C26 31.1(3) . . ?
O2 Fe4 O4 172.3(2) . . ?
O2 Fe4 O11 94.6(2) . . ?
O4 Fe4 O11 93.1(2) . . ?
O2 Fe4 O18 94.0(2) . . ?
O4 Fe4 O18 84.2(2) . . ?
O11 Fe4 O18 97.8(2) . . ?
O2 Fe4 O5 93.8(2) . . ?
O4 Fe4 O5 79.1(2) . . ?
O11 Fe4 O5 161.5(2) . . ?
O18 Fe4 O5 98.0(2) . . ?
O2 Fe4 N6 88.6(3) . . ?
O4 Fe4 N6 92.3(2) . . ?
O11 Fe4 N6 89.3(3) . . ?
O18 Fe4 N6 172.1(2) . . ?
O5 Fe4 N6 74.4(2) . . ?
O3 Fe5 O4 92.9(2) . . ?
O3 Fe5 O19 175.6(2) . . ?
O4 Fe5 O19 87.4(2) . . ?
O3 Fe5 O28 95.9(2) . . ?
O4 Fe5 O28 170.1(2) . . ?
O19 Fe5 O28 84.2(2) . . ?
O3 Fe5 O5 95.9(2) . . ?
O4 Fe5 O5 82.0(2) . . ?
O19 Fe5 O5 88.5(2) . . ?
O28 Fe5 O5 92.5(2) . . ?
O3 Fe5 O20 91.8(2) . . ?
O4 Fe5 O20 96.9(2) . . ?
O19 Fe5 O20 83.8(2) . . ?
O28 Fe5 O20 87.3(2) . . ?
O5 Fe5 O20 172.3(2) . . ?
O3 Fe6 O24 99.4(2) . . ?
O3 Fe6 O21 98.1(2) . . ?
O24 Fe6 O21 87.3(2) . . ?
O3 Fe6 O26 95.9(2) . . ?
O24 Fe6 O26 89.6(3) . . ?
O21 Fe6 O26 166.0(2) . . ?
O3 Fe6 O23 100.2(2) . . ?
O24 Fe6 O23 160.3(2) . . ?
O21 Fe6 O23 92.0(2) . . ?
O26 Fe6 O23 86.3(2) . . ?
O3 Fe6 O22 162.6(2) . . ?
O24 Fe6 O22 97.8(2) . . ?
O21 Fe6 O22 85.3(2) . . ?
O26 Fe6 O22 81.6(2) . . ?
O23 Fe6 O22 62.6(2) . . ?
O3 Fe6 C41 131.9(3) . . ?
O24 Fe6 C41 128.5(3) . . ?
O21 Fe6 C41 89.6(3) . . ?
O26 Fe6 C41 81.6(3) . . ?
O23 Fe6 C41 31.8(3) . . ?
O22 Fe6 C41 30.8(3) . . ?
O3 Fe7 O29 96.5(2) . . ?
O3 Fe7 O27 96.9(2) . . ?
O29 Fe7 O27 164.7(2) . . ?
O3 Fe7 O25 97.3(2) . . ?
O29 Fe7 O25 83.4(2) . . ?
O27 Fe7 O25 87.6(2) . . ?
O3 Fe7 N3 96.7(3) . . ?
O29 Fe7 N3 93.5(2) . . ?
O27 Fe7 N3 92.3(2) . . ?
O25 Fe7 N3 165.9(2) . . ?
O3 Fe7 N5 173.8(3) . . ?
O29 Fe7 N5 83.5(2) . . ?
O27 Fe7 N5 84.0(2) . . ?
O25 Fe7 N5 88.8(2) . . ?
N3 Fe7 N5 77.2(3) . . ?
O6 C1 O7 123.8(8) . . ?
O6 C1 C2 120.0(8) . . ?
O7 C1 C2 116.1(8) . . ?
C1 C2 C5 109.9(8) . . ?
C1 C2 C3 104.6(8) . . ?
C5 C2 C3 109.5(8) . . ?
C1 C2 C4 112.2(7) . . ?
C5 C2 C4 111.8(8) . . ?
C3 C2 C4 108.6(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O8 124.7(8) . . ?
O9 C6 C7 118.4(9) . . ?
O8 C6 C7 116.9(9) . . ?
C8 C7 C10 112.4(12) . . ?
C8 C7 C6 109.9(10) . . ?
C10 C7 C6 106.8(9) . . ?
C8 C7 C9 106.2(12) . . ?
C10 C7 C9 109.8(11) . . ?
C6 C7 C9 111.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O11 125.5(8) . . ?
O10 C11 C12 116.7(8) . . ?
O11 C11 C12 117.7(8) . . ?
C14 C12 C11 112.4(8) . . ?
C14 C12 C13 111.0(8) . . ?
C11 C12 C13 105.9(8) . . ?
C14 C12 C15 109.1(8) . . ?
C11 C12 C15 108.6(8) . . ?
C13 C12 C15 109.8(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C16 O12 125.6(9) . . ?
O13 C16 C17 118.4(8) . . ?
O12 C16 C17 116.0(8) . . ?
C19 C17 C20 110.2(8) . . ?
C19 C17 C16 110.6(8) . . ?
C20 C17 C16 109.8(7) . . ?
C19 C17 C18 111.0(8) . . ?
C20 C17 C18 110.2(8) . . ?
C16 C17 C18 105.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 O15 124.2(8) . . ?
O14 C21 C22 118.0(8) . . ?
O15 C21 C22 117.7(8) . . ?
C21 C22 C25 112.0(8) . . ?
C21 C22 C23 109.7(8) . . ?
C25 C22 C23 110.2(8) . . ?
C21 C22 C24 106.4(7) . . ?
C25 C22 C24 110.0(8) . . ?
C23 C22 C24 108.4(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O17 C26 O16 119.2(8) . . ?
O17 C26 C27 121.2(9) . . ?
O16 C26 C27 119.5(8) . . ?
O17 C26 Fe3 61.9(5) . . ?
O16 C26 Fe3 57.4(4) . . ?
C27 C26 Fe3 176.2(7) . . ?
C30 C27 C26 106.5(8) . . ?
C30 C27 C28 111.6(8) . . ?
C26 C27 C28 107.8(7) . . ?
C30 C27 C29 110.6(8) . . ?
C26 C27 C29 111.0(8) . . ?
C28 C27 C29 109.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C31 O19 123.5(8) . . ?
O18 C31 C32 119.8(8) . . ?
O19 C31 C32 116.7(8) . . ?
C35 C32 C34 110.4(9) . . ?
C35 C32 C31 113.0(8) . . ?
C34 C32 C31 110.9(8) . . ?
C35 C32 C33 109.4(10) . . ?
C34 C32 C33 106.3(9) . . ?
C31 C32 C33 106.6(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O21 C36 O20 123.2(8) . . ?
O21 C36 C37 120.8(8) . . ?
O20 C36 C37 115.9(8) . . ?
C38 C37 C40 111.3(8) . . ?
C38 C37 C36 111.1(7) . . ?
C40 C37 C36 108.6(8) . . ?
C38 C37 C39 108.0(8) . . ?
C40 C37 C39 111.2(8) . . ?
C36 C37 C39 106.7(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O22 C41 O23 119.4(8) . . ?
O22 C41 C42 120.5(9) . . ?
O23 C41 C42 119.9(9) . . ?
O22 C41 Fe6 60.4(5) . . ?
O23 C41 Fe6 59.1(4) . . ?
C42 C41 Fe6 172.2(6) . . ?
C44 C42 C43 109.8(9) . . ?
C44 C42 C41 111.3(8) . . ?
C43 C42 C41 107.0(8) . . ?
C44 C42 C45 111.4(9) . . ?
C43 C42 C45 109.3(8) . . ?
C41 C42 C45 107.9(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O24 C46 O25 124.9(8) . . ?
O24 C46 C47 117.4(8) . . ?
O25 C46 C47 117.7(8) . . ?
C48 C47 C46 111.0(8) . . ?
C48 C47 C49 109.5(9) . . ?
C46 C47 C49 111.7(8) . . ?
C48 C47 C50 109.5(9) . . ?
C46 C47 C50 105.6(8) . . ?
C49 C47 C50 109.4(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O27 C51 O26 123.0(9) . . ?
O27 C51 C52 118.7(8) . . ?
O26 C51 C52 118.2(8) . . ?
C51 C52 C55 111.6(8) . . ?
C51 C52 C53 111.4(8) . . ?
C55 C52 C53 110.7(9) . . ?
C51 C52 C54 104.7(8) . . ?
C55 C52 C54 109.4(8) . . ?
C53 C52 C54 108.9(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C56 O29 124.8(9) . . ?
O28 C56 C57 118.5(9) . . ?
O29 C56 C57 116.7(9) . . ?
C59 C57 C58 111.5(9) . . ?
C59 C57 C56 109.9(8) . . ?
C58 C57 C56 111.8(8) . . ?
C59 C57 C60 109.5(9) . . ?
C58 C57 C60 109.4(8) . . ?
C56 C57 C60 104.5(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 121.0(9) . . ?
N1 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 119.3(8) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 118.8(9) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
N1 C65 C64 121.7(8) . . ?
N1 C65 C66 115.4(7) . . ?
C64 C65 C66 122.8(8) . . ?
N2 C66 N4 127.3(8) . . ?
N2 C66 C65 116.0(8) . . ?
N4 C66 C65 116.7(8) . . ?
N3 C67 N4 127.6(8) . . ?
N3 C67 C69 117.0(8) . . ?
N4 C67 C69 115.4(7) . . ?
O5 C68 N2 106.6(7) . . ?
O5 C68 N3 112.5(6) . . ?
N2 C68 N3 114.2(6) . . ?
O5 C68 C74 108.5(6) . . ?
N2 C68 C74 108.4(6) . . ?
N3 C68 C74 106.5(7) . . ?
N5 C69 C70 121.1(8) . . ?
N5 C69 C67 116.7(7) . . ?
C70 C69 C67 122.1(8) . . ?
C69 C70 C71 118.9(8) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 118.7(8) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C73 118.0(9) . . ?
C71 C72 H72 121.0 . . ?
C73 C72 H72 121.0 . . ?
N5 C73 C72 123.4(8) . . ?
N5 C73 H73 118.3 . . ?
C72 C73 H73 118.3 . . ?
N6 C74 C75 122.1(8) . . ?
N6 C74 C68 115.7(7) . . ?
C75 C74 C68 122.1(8) . . ?
C76 C75 C74 119.6(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C77 117.7(8) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C78 C77 C76 120.7(9) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
N6 C78 C77 121.9(9) . . ?
N6 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
N7 C79 C80 176.7(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Fe3 O1 Fe2 132.4(3) . . ?
Fe3 O1 Fe1 117.9(3) . . ?
Fe2 O1 Fe1 92.8(2) . . ?
Fe4 O2 Fe2 130.2(3) . . ?
Fe4 O2 Fe1 133.3(3) . . ?
Fe2 O2 Fe1 94.8(2) . . ?
Fe6 O3 Fe7 117.0(3) . . ?
Fe6 O3 Fe5 123.3(3) . . ?
Fe7 O3 Fe5 118.3(3) . . ?
Fe5 O4 Fe4 98.8(2) . . ?
C68 O5 Fe5 132.4(5) . . ?
C68 O5 Fe4 115.8(5) . . ?
Fe5 O5 Fe4 94.8(2) . . ?
C1 O6 Fe1 134.7(6) . . ?
C1 O7 Fe3 124.5(6) . . ?
C6 O8 Fe1 131.0(6) . . ?
C6 O9 Fe3 131.2(6) . . ?
C11 O10 Fe1 136.1(6) . . ?
C11 O11 Fe4 133.4(6) . . ?
C16 O12 Fe1 125.0(6) . . ?
C16 O13 Fe2 125.7(6) . . ?
C21 O14 Fe2 131.9(6) . . ?
C21 O15 Fe3 132.7(6) . . ?
C26 O16 Fe3 91.2(5) . . ?
C26 O17 Fe3 87.0(5) . . ?
C31 O18 Fe4 126.0(6) . . ?
C31 O19 Fe5 131.4(6) . . ?
C36 O20 Fe5 133.4(6) . . ?
C36 O21 Fe6 129.9(5) . . ?
C41 O22 Fe6 88.8(5) . . ?
C41 O23 Fe6 89.1(5) . . ?
C46 O24 Fe6 125.7(6) . . ?
C46 O25 Fe7 131.3(6) . . ?
C51 O26 Fe6 135.5(6) . . ?
C51 O27 Fe7 123.8(6) . . ?
C56 O28 Fe5 134.4(6) . . ?
C56 O29 Fe7 127.3(6) . . ?
C65 N1 C61 119.6(7) . . ?
C65 N1 Fe2 114.8(5) . . ?
C61 N1 Fe2 125.3(6) . . ?
C66 N2 C68 117.9(7) . . ?
C66 N2 Fe2 116.9(6) . . ?
C68 N2 Fe2 125.1(5) . . ?
C67 N3 C68 116.8(7) . . ?
C67 N3 Fe7 115.0(6) . . ?
C68 N3 Fe7 128.0(5) . . ?
C67 N4 C66 114.1(7) . . ?
C73 N5 C69 119.8(7) . . ?
C73 N5 Fe7 126.7(6) . . ?
C69 N5 Fe7 113.5(6) . . ?
C74 N6 C78 117.9(8) . . ?
C74 N6 Fe4 115.2(6) . . ?
C78 N6 Fe4 126.2(6) . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.142

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_am284
_database_code_depnum_ccdc_archive 'CCDC 2108859'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H50 Cl32 Fe10 N24 O0.45'
_chemical_formula_weight         2951.46

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   11.9688(17)
_cell_length_b                   40.521(6)
_cell_length_c                   15.230(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.591(4)
_cell_angle_gamma                90
_cell_volume                     6867.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2444
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      16.52

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             2915
_exptl_transmission_factor_min   0.6120
_exptl_transmission_factor_max   0.7264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75500
_diffrn_reflns_av_unetI/netI     0.2079
_diffrn_reflns_av_R_equivalents  0.2133
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.005
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             12286
_reflns_number_gt                5455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0696P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12286
_refine_ls_number_parameters     657
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2070
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 1.05903(13) 0.10652(3) 0.35911(9) 0.0298(4) Uani 1 1 d . . . . .
Fe2 Fe 0.52231(14) 0.08060(4) 0.36220(11) 0.0376(4) Uani 1 1 d . . . . .
Fe3 Fe 0.22811(14) 0.47219(4) 0.74675(10) 0.0357(4) Uani 1 1 d . . . . .
Fe4 Fe 0.4626(2) 0.2500 0.09648(15) 0.0465(7) Uani 1 2 d S T P . .
Fe5 Fe 0.90161(16) 0.11177(5) 0.89374(11) 0.0540(5) Uani 1 1 d D . . . .
Fe6 Fe 0.1808(3) 0.2500 0.5039(2) 0.0685(11) Uani 0.904(4) 2 d DS TU P A 1
Fe6' Fe 0.203(3) 0.2500 0.585(2) 0.071(2) Uani 0.096(4) 2 d DS TU P A 2
C1 C 1.1345(10) 0.1333(2) 0.2027(7) 0.035(3) Uani 1 1 d . . . . .
H1 H 1.0702 0.1210 0.1592 0.042 Uiso 1 1 calc R U . . .
C2 C 1.2025(12) 0.1523(3) 0.1688(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 1.1832 0.1541 0.1027 0.072 Uiso 1 1 calc R U . . .
C3 C 1.2977(11) 0.1686(3) 0.2294(8) 0.056(4) Uani 1 1 d . . . . .
H3 H 1.3464 0.1815 0.2054 0.067 Uiso 1 1 calc R U . . .
C4 C 1.3260(11) 0.1671(3) 0.3262(8) 0.049(3) Uani 1 1 d . . . . .
H4 H 1.3942 0.1780 0.3698 0.059 Uiso 1 1 calc R U . . .
C5 C 1.2485(9) 0.1486(2) 0.3550(6) 0.030(3) Uani 1 1 d . . . . .
C6 C 1.2585(10) 0.1466(3) 0.4534(7) 0.041(3) Uani 1 1 d . . . . .
C7 C 1.3275(10) 0.1563(2) 0.6107(7) 0.033(3) Uani 1 1 d . . . . .
C8 C 1.1586(9) 0.1262(2) 0.5491(7) 0.032(3) Uani 1 1 d . . . . .
C9 C 1.0572(8) 0.1071(2) 0.5476(6) 0.022(2) Uani 1 1 d . . . . .
C10 C 1.0279(10) 0.1011(2) 0.6246(7) 0.038(3) Uani 1 1 d . . . . .
H10 H 1.0748 0.1099 0.6848 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9292(11) 0.0823(3) 0.6124(7) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.9070 0.0777 0.6650 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8603(9) 0.0696(3) 0.5243(7) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.7894 0.0573 0.5154 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8992(10) 0.0755(2) 0.4466(7) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.8555 0.0661 0.3866 0.050 Uiso 1 1 calc R U . . .
C14 C 1.4222(11) 0.1730(3) 0.6917(7) 0.039(3) Uani 1 1 d . . . . .
C15 C 1.4000(10) 0.1785(3) 0.7738(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 1.3267 0.1717 0.7791 0.055 Uiso 1 1 calc R U . . .
C16 C 1.4892(12) 0.1945(3) 0.8482(7) 0.053(4) Uani 1 1 d . . . . .
H16 H 1.4777 0.1981 0.9059 0.063 Uiso 1 1 calc R U . . .
C17 C 1.5901(11) 0.2045(3) 0.8391(8) 0.046(3) Uani 1 1 d . . . . .
H17 H 1.6488 0.2159 0.8898 0.056 Uiso 1 1 calc R U . . .
C18 C 1.6111(9) 0.1985(3) 0.7558(7) 0.038(3) Uani 1 1 d . . . . .
H18 H 1.6840 0.2055 0.7504 0.045 Uiso 1 1 calc R U . . .
C19 C 1.2587(9) 0.0579(3) 0.4568(7) 0.035(3) Uani 1 1 d . . . . .
H19 H 1.2880 0.0738 0.5059 0.042 Uiso 1 1 calc R U . . .
C20 C 1.3227(10) 0.0285(3) 0.4653(7) 0.044(3) Uani 1 1 d . . . . .
H20 H 1.3969 0.0250 0.5161 0.052 Uiso 1 1 calc R U . . .
C21 C 1.2739(10) 0.0047(2) 0.3969(7) 0.034(3) Uani 1 1 d . . . . .
H21 H 1.3119 -0.0162 0.4023 0.041 Uiso 1 1 calc R U . . .
C22 C 1.1686(8) 0.0114(2) 0.3198(7) 0.026(2) Uani 1 1 d . . . . .
H22 H 1.1356 -0.0046 0.2717 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1141(8) 0.0411(2) 0.3143(6) 0.023(2) Uani 1 1 d . . . . .
C24 C 1.0063(8) 0.0506(2) 0.2401(6) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.8483(9) 0.0473(2) 0.1036(6) 0.028(3) Uani 1 1 d . . . . .
C26 C 0.8652(10) 0.0927(2) 0.1933(7) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.8377(10) 0.1256(2) 0.2167(7) 0.041(3) Uani 1 1 d . . . . .
C28 C 0.7396(10) 0.1442(3) 0.1625(7) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.6835 0.1352 0.1059 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7226(13) 0.1748(3) 0.1888(8) 0.069(5) Uani 1 1 d . . . . .
H29 H 0.6536 0.1874 0.1537 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8119(11) 0.1874(3) 0.2707(9) 0.068(4) Uani 1 1 d . . . . .
H30 H 0.8055 0.2094 0.2905 0.082 Uiso 1 1 calc R U . . .
C31 C 0.9082(10) 0.1682(3) 0.3222(7) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.9671 0.1773 0.3775 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7795(8) 0.0307(2) 0.0149(6) 0.0202(16) Uani 1 1 d . . . . .
C33 C 0.6782(8) 0.0424(2) -0.0443(6) 0.0202(16) Uani 1 1 d . . . . .
H33 H 0.6495 0.0623 -0.0270 0.024 Uiso 1 1 calc R U . . .
C34 C 0.7603(9) -0.0130(2) -0.0990(6) 0.034(3) Uani 1 1 d . . . . .
H34 H 0.7872 -0.0329 -0.1175 0.040 Uiso 1 1 calc R U . . .
C35 C 0.6559(9) 0.0010(2) -0.1562(7) 0.034(3) Uani 1 1 d . . . . .
H35 H 0.6117 -0.0081 -0.2165 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6142(10) 0.0295(3) -0.1238(7) 0.039(3) Uani 1 1 d . . . . .
H36 H 0.5390 0.0390 -0.1608 0.046 Uiso 1 1 calc R U . . .
N1 N 1.1545(7) 0.13086(18) 0.2968(5) 0.0220(19) Uani 1 1 d . . . . .
N2 N 1.1655(7) 0.12993(18) 0.4619(5) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.9958(7) 0.0939(2) 0.4579(5) 0.032(2) Uani 1 1 d . . . . .
N4 N 1.3444(8) 0.1601(2) 0.5284(6) 0.038(2) Uani 1 1 d . . . . .
N5 N 1.2398(8) 0.14046(19) 0.6269(5) 0.037(2) Uani 1 1 d . . . . .
N6 N 1.5257(7) 0.1825(2) 0.6825(6) 0.033(2) Uani 1 1 d . . . . .
N7 N 1.1581(7) 0.06494(18) 0.3830(5) 0.024(2) Uani 1 1 d . . . . .
N8 N 0.9670(7) 0.08137(19) 0.2573(5) 0.031(2) Uani 1 1 d . . . . .
N9 N 0.9221(7) 0.1374(2) 0.2977(6) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.9477(7) 0.03320(18) 0.1636(5) 0.0215(19) Uani 1 1 d . . . . .
N11 N 0.8008(7) 0.0767(2) 0.1134(5) 0.033(2) Uani 1 1 d . . . . .
N12 N 0.8276(9) 0.0016(2) -0.0142(6) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.9007 -0.0042 0.0352 0.070 Uiso 1 1 d R U . . .
Cl1 Cl 0.5259(3) 0.09474(10) 0.5023(2) 0.0843(13) Uani 1 1 d . . . . .
Cl2 Cl 0.5975(3) 0.03150(7) 0.3699(2) 0.0574(10) Uani 1 1 d . . . . .
Cl3 Cl 0.6238(3) 0.11678(8) 0.3180(3) 0.0748(11) Uani 1 1 d . . . . .
Cl4 Cl 0.3395(3) 0.07751(7) 0.25693(18) 0.0439(8) Uani 1 1 d . . . . .
Cl5 Cl 0.3387(3) 0.43617(6) 0.70609(17) 0.0394(7) Uani 1 1 d . . . . .
Cl6 Cl 0.1006(3) 0.49539(7) 0.62118(19) 0.0480(8) Uani 1 1 d . . . . .
Cl7 Cl 0.1307(3) 0.44795(7) 0.82432(18) 0.0429(8) Uani 1 1 d . . . . .
Cl8 Cl 0.3497(3) 0.50836(7) 0.8429(2) 0.0495(8) Uani 1 1 d . . . . .
Cl9 Cl 0.5270(6) 0.2500 0.2500(3) 0.0822(18) Uani 1 2 d S T P . .
Cl10 Cl 0.6189(4) 0.2500 0.0528(3) 0.0516(12) Uani 1 2 d S T P . .
Cl11 Cl 0.3588(3) 0.20549(7) 0.0379(2) 0.0638(10) Uani 1 1 d . . . . .
Cl12 Cl 1.0239(3) 0.08048(7) 1.00570(18) 0.0427(7) Uani 1 1 d . . . . .
Cl13 Cl 1.0064(3) 0.14273(8) 0.8351(2) 0.0599(9) Uani 1 1 d . . . . .
Cl14 Cl 0.7310(19) 0.0961(8) 0.7907(13) 0.078(4) Uani 0.220(15) 1 d D U P B 1
Cl1A Cl 0.7828(7) 0.0777(2) 0.7848(3) 0.079(3) Uani 0.780(15) 1 d D U P B 2
Cl15 Cl 0.8034(4) 0.14300(11) 0.9575(3) 0.1238(19) Uani 1 1 d . . . . .
Cl16 Cl 0.0953(3) 0.20720(7) 0.5383(3) 0.0745(12) Uani 1 1 d . . . . .
Cl17 Cl 0.3696(5) 0.2500 0.5755(6) 0.091(2) Uani 0.904(4) 2 d DS TU P A 1
Cl1B Cl 0.385(3) 0.2500 0.675(5) 0.091(5) Uani 0.096(4) 2 d DS TU P A 2
Cl18 Cl 0.1194(11) 0.2500 0.3495(5) 0.194(5) Uani 0.904(4) 2 d DS T P A 1
Cl1C Cl 0.296(5) 0.2500 0.482(4) 0.096(5) Uani 0.096(4) 2 d DS TU P A 2
O1W O 0.014(3) 0.2500 0.279(3) 0.101(11) Uiso 0.452(2) 2 d S . P . .


_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 N8 1.844(8) . ?
Fe1 N2 1.873(7) . ?
Fe1 N3 1.984(8) . ?
Fe1 N1 1.995(7) . ?
Fe1 N9 1.999(8) . ?
Fe1 N7 2.015(7) . ?
Fe2 Cl3 2.163(4) . ?
Fe2 Cl2 2.169(3) . ?
Fe2 Cl4 2.189(3) . ?
Fe2 Cl1 2.194(4) . ?
Fe3 Cl6 2.173(3) . ?
Fe3 Cl7 2.176(3) . ?
Fe3 Cl8 2.201(3) . ?
Fe3 Cl5 2.207(3) . ?
Fe4 Cl9 2.176(5) . ?
Fe4 Cl11 2.186(3) . ?
Fe4 Cl11 2.186(3) 4_565 ?
Fe4 Cl10 2.204(5) . ?
Fe5 Cl14 2.163(14) . ?
Fe5 Cl13 2.183(4) . ?
Fe5 Cl15 2.183(5) . ?
Fe5 Cl12 2.195(3) . ?
Fe5 Cl1A 2.225(5) . ?
Fe6 Cl17 2.117(7) . ?
Fe6 Cl16 2.173(4) 4_565 ?
Fe6 Cl16 2.173(4) . ?
Fe6 Cl18 2.191(8) . ?
Fe6' Cl1B 2.10(2) . ?
Fe6' Cl16 2.122(18) 4_565 ?
Fe6' Cl16 2.122(18) . ?
Fe6' Cl1C 2.24(2) . ?
C1 C2 1.354(15) . ?
C1 N1 1.367(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.346(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(14) . ?
C4 H4 0.9500 . ?
C5 N1 1.355(11) . ?
C5 C6 1.461(13) . ?
C6 N4 1.341(12) . ?
C6 N2 1.349(13) . ?
C7 N5 1.328(13) . ?
C7 N4 1.350(12) . ?
C7 C14 1.494(13) . ?
C8 N5 1.356(11) . ?
C8 N2 1.369(12) . ?
C8 C9 1.431(13) . ?
C9 C10 1.364(13) . ?
C9 N3 1.396(11) . ?
C10 C11 1.361(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.441(14) . ?
C12 H12 0.9500 . ?
C13 N3 1.334(12) . ?
C13 H13 0.9500 . ?
C14 N6 1.354(13) . ?
C14 C15 1.388(14) . ?
C15 C16 1.397(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.329(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(14) . ?
C17 H17 0.9500 . ?
C18 N6 1.369(12) . ?
C18 H18 0.9500 . ?
C19 N7 1.341(11) . ?
C19 C20 1.397(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(12) . ?
C22 H22 0.9500 . ?
C23 N7 1.378(11) . ?
C23 C24 1.422(12) . ?
C24 N10 1.321(11) . ?
C24 N8 1.390(12) . ?
C25 N10 1.334(11) . ?
C25 N11 1.352(12) . ?
C25 C32 1.463(11) . ?
C26 N8 1.331(11) . ?
C26 N11 1.344(11) . ?
C26 C27 1.446(13) . ?
C27 N9 1.361(11) . ?
C27 C28 1.386(13) . ?
C28 C29 1.341(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(14) . ?
C30 H30 0.9500 . ?
C31 N9 1.333(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.307(11) . ?
C32 N12 1.449(12) . ?
C33 C36 1.282(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(12) . ?
C34 N12 1.379(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N12 H12A 0.9501 . ?

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
N8 Fe1 N2 174.4(4) . . ?
N8 Fe1 N3 102.7(3) . . ?
N2 Fe1 N3 80.1(3) . . ?
N8 Fe1 N1 98.2(3) . . ?
N2 Fe1 N1 79.3(3) . . ?
N3 Fe1 N1 159.0(3) . . ?
N8 Fe1 N9 79.6(4) . . ?
N2 Fe1 N9 105.2(3) . . ?
N3 Fe1 N9 92.3(3) . . ?
N1 Fe1 N9 89.0(3) . . ?
N8 Fe1 N7 79.6(3) . . ?
N2 Fe1 N7 95.6(3) . . ?
N3 Fe1 N7 90.7(3) . . ?
N1 Fe1 N7 95.6(3) . . ?
N9 Fe1 N7 159.1(3) . . ?
Cl3 Fe2 Cl2 111.65(15) . . ?
Cl3 Fe2 Cl4 109.59(13) . . ?
Cl2 Fe2 Cl4 105.68(12) . . ?
Cl3 Fe2 Cl1 108.25(16) . . ?
Cl2 Fe2 Cl1 109.14(15) . . ?
Cl4 Fe2 Cl1 112.56(13) . . ?
Cl6 Fe3 Cl7 109.26(13) . . ?
Cl6 Fe3 Cl8 112.08(13) . . ?
Cl7 Fe3 Cl8 107.12(12) . . ?
Cl6 Fe3 Cl5 109.80(12) . . ?
Cl7 Fe3 Cl5 110.53(12) . . ?
Cl8 Fe3 Cl5 108.01(12) . . ?
Cl9 Fe4 Cl11 111.22(13) . . ?
Cl9 Fe4 Cl11 111.22(13) . 4_565 ?
Cl11 Fe4 Cl11 111.2(2) . 4_565 ?
Cl9 Fe4 Cl10 108.6(2) . . ?
Cl11 Fe4 Cl10 107.16(12) . . ?
Cl11 Fe4 Cl10 107.16(12) 4_565 . ?
Cl14 Fe5 Cl13 113.8(6) . . ?
Cl14 Fe5 Cl15 88.5(10) . . ?
Cl13 Fe5 Cl15 109.44(17) . . ?
Cl14 Fe5 Cl12 125.1(8) . . ?
Cl13 Fe5 Cl12 109.30(14) . . ?
Cl15 Fe5 Cl12 107.67(15) . . ?
Cl13 Fe5 Cl1A 110.96(18) . . ?
Cl15 Fe5 Cl1A 113.0(3) . . ?
Cl12 Fe5 Cl1A 106.3(3) . . ?
Cl17 Fe6 Cl16 112.58(18) . 4_565 ?
Cl17 Fe6 Cl16 112.58(18) . . ?
Cl16 Fe6 Cl16 105.9(2) 4_565 . ?
Cl17 Fe6 Cl18 115.2(4) . . ?
Cl16 Fe6 Cl18 104.9(2) 4_565 . ?
Cl16 Fe6 Cl18 104.9(2) . . ?
Cl1B Fe6' Cl16 125.1(7) . 4_565 ?
Cl1B Fe6' Cl16 125.1(7) . . ?
Cl16 Fe6' Cl16 109.6(13) 4_565 . ?
Cl1B Fe6' Cl1C 78(3) . . ?
Cl16 Fe6' Cl1C 99.3(14) 4_565 . ?
Cl16 Fe6' Cl1C 99.3(14) . . ?
C2 C1 N1 122.8(10) . . ?
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
C3 C2 C1 119.6(12) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.4(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 115.5(10) . . ?
C5 C4 H4 122.2 . . ?
C3 C4 H4 122.2 . . ?
N1 C5 C4 124.9(9) . . ?
N1 C5 C6 112.1(9) . . ?
C4 C5 C6 122.9(10) . . ?
N4 C6 N2 121.6(10) . . ?
N4 C6 C5 126.8(11) . . ?
N2 C6 C5 111.6(9) . . ?
N5 C7 N4 128.8(9) . . ?
N5 C7 C14 118.5(9) . . ?
N4 C7 C14 112.8(10) . . ?
N5 C8 N2 121.4(10) . . ?
N5 C8 C9 125.1(10) . . ?
N2 C8 C9 113.5(8) . . ?
C10 C9 N3 124.3(9) . . ?
C10 C9 C8 124.5(9) . . ?
N3 C9 C8 111.1(8) . . ?
C11 C10 C9 117.9(10) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 121.1(11) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.3(10) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N3 C13 C12 120.9(10) . . ?
N3 C13 H13 119.6 . . ?
C12 C13 H13 119.5 . . ?
N6 C14 C15 122.2(10) . . ?
N6 C14 C7 119.3(10) . . ?
C15 C14 C7 118.5(11) . . ?
C14 C15 C16 117.6(12) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 120.7(12) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.9(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N6 C18 C17 119.5(10) . . ?
N6 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N7 C19 C20 123.4(9) . . ?
N7 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C21 C20 C19 117.5(10) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C20 C21 C22 119.8(10) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.3(9) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 N7 122.4(9) . . ?
C22 C23 C24 124.4(9) . . ?
N7 C23 C24 113.2(9) . . ?
N10 C24 N8 122.6(8) . . ?
N10 C24 C23 126.0(9) . . ?
N8 C24 C23 111.4(8) . . ?
N10 C25 N11 127.5(8) . . ?
N10 C25 C32 119.4(9) . . ?
N11 C25 C32 113.1(8) . . ?
N8 C26 N11 124.2(9) . . ?
N8 C26 C27 111.6(9) . . ?
N11 C26 C27 124.1(9) . . ?
N9 C27 C28 122.1(9) . . ?
N9 C27 C26 112.8(9) . . ?
C28 C27 C26 125.1(9) . . ?
C29 C28 C27 121.1(10) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 116.8(11) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
C31 C30 C29 120.3(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N9 C31 C30 122.5(10) . . ?
N9 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 N12 117.3(8) . . ?
C33 C32 C25 122.1(9) . . ?
N12 C32 C25 120.4(9) . . ?
C36 C33 C32 125.6(10) . . ?
C36 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C35 C34 N12 120.3(10) . . ?
C35 C34 H34 119.9 . . ?
N12 C34 H34 119.9 . . ?
C34 C35 C36 118.4(9) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C33 C36 C35 119.9(10) . . ?
C33 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C5 N1 C1 115.5(8) . . ?
C5 N1 Fe1 115.8(6) . . ?
C1 N1 Fe1 128.6(7) . . ?
C6 N2 C8 119.7(8) . . ?
C6 N2 Fe1 120.4(7) . . ?
C8 N2 Fe1 119.3(7) . . ?
C13 N3 C9 117.4(9) . . ?
C13 N3 Fe1 126.9(7) . . ?
C9 N3 Fe1 115.6(6) . . ?
C6 N4 C7 114.5(9) . . ?
C7 N5 C8 113.9(9) . . ?
C14 N6 C18 119.2(9) . . ?
C19 N7 C23 117.5(8) . . ?
C19 N7 Fe1 128.0(7) . . ?
C23 N7 Fe1 114.5(6) . . ?
C26 N8 C24 117.0(8) . . ?
C26 N8 Fe1 121.8(7) . . ?
C24 N8 Fe1 121.0(6) . . ?
C31 N9 C27 117.2(9) . . ?
C31 N9 Fe1 128.4(7) . . ?
C27 N9 Fe1 114.3(7) . . ?
C24 N10 C25 115.2(8) . . ?
C26 N11 C25 113.6(8) . . ?
C34 N12 C32 118.3(9) . . ?
C34 N12 H12A 133.3 . . ?
C32 N12 H12A 108.3 . . ?

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
C19 H19 N2 0.95 2.66 3.135(13) 111.8 .
N12 H12A N10 0.95 2.37 2.859(12) 111.3 .

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_am214new
_database_code_depnum_ccdc_archive 'CCDC 2108865'
loop_
_audit_author_name
_audit_author_address
'Svetlana Baca'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81.25 H132 Fe7 N6 O29.75'
_chemical_formula_weight         2059.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.277(6)
_cell_length_b                   22.189(8)
_cell_length_c                   31.533(11)
_cell_angle_alpha                70.195(9)
_cell_angle_beta                 79.277(12)
_cell_angle_gamma                72.259(11)
_cell_volume                     10162(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1333
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      15.46

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             4326
_exptl_transmission_factor_min   0.5841
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.044
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84900
_diffrn_reflns_av_unetI/netI     0.2694
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             35800
_reflns_number_gt                16213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0002P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         35800
_refine_ls_number_parameters     2344
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07138(7) 0.26859(6) 0.96273(4) 0.0181(3) Uani 1 1 d . . . . .
Fe2 Fe 0.21698(7) 0.14021(6) 0.94218(4) 0.0180(3) Uani 1 1 d . . . . .
Fe3 Fe 0.26119(7) 0.26028(6) 0.89228(4) 0.0151(3) Uani 1 1 d . . . . .
Fe4 Fe 0.32120(7) 0.14460(6) 0.83487(4) 0.0164(3) Uani 1 1 d . . . . .
Fe5 Fe 0.38159(7) 0.19533(6) 0.73482(4) 0.0177(3) Uani 1 1 d . . . . .
Fe6 Fe 0.59705(7) 0.11712(6) 0.71909(4) 0.0173(3) Uani 1 1 d . . . . .
Fe7 Fe 0.51216(7) 0.26914(6) 0.70933(4) 0.0170(3) Uani 1 1 d . . . . .
Fe8 Fe 0.93017(8) 0.78605(6) 0.53542(4) 0.0251(3) Uani 1 1 d . . . . .
Fe9 Fe 0.77905(7) 0.78348(6) 0.62905(4) 0.0178(3) Uani 1 1 d . . . . .
Fe10 Fe 0.89672(7) 0.66234(6) 0.62406(4) 0.0209(3) Uani 1 1 d . . . . .
Fe11 Fe 0.68628(7) 0.65324(6) 0.66498(4) 0.0208(3) Uani 1 1 d . . . . .
Fe12 Fe 0.49344(7) 0.68655(6) 0.69522(4) 0.0205(3) Uani 1 1 d . . . . .
Fe13 Fe 0.46944(7) 0.60242(6) 0.80709(4) 0.0196(3) Uani 1 1 d . . . . .
Fe14 Fe 0.43185(7) 0.75961(6) 0.76242(4) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.0300(5) 0.1832(4) 0.9204(3) 0.021(2) Uani 1 1 d . U . . .
C2 C -0.0472(5) 0.1613(5) 0.9146(3) 0.029(2) Uani 1 1 d . . . . .
C3 C -0.1170(5) 0.2203(5) 0.8911(3) 0.041(3) Uani 1 1 d . . . . .
H3A H -0.0934 0.2422 0.8608 0.062 Uiso 1 1 calc R U . . .
H3B H -0.1367 0.2517 0.9088 0.062 Uiso 1 1 calc R U . . .
H3C H -0.1660 0.2050 0.8887 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0788(6) 0.1278(6) 0.9638(3) 0.066(4) Uani 1 1 d . . . . .
H4A H -0.1318 0.1153 0.9641 0.100 Uiso 1 1 calc R U . . .
H4B H -0.0909 0.1588 0.9815 0.100 Uiso 1 1 calc R U . . .
H4C H -0.0339 0.0880 0.9771 0.100 Uiso 1 1 calc R U . . .
C5 C -0.0181(5) 0.1108(4) 0.8888(3) 0.040(3) Uani 1 1 d . . . . .
H5A H -0.0671 0.0942 0.8883 0.060 Uiso 1 1 calc R U . . .
H5B H 0.0284 0.0738 0.9037 0.060 Uiso 1 1 calc R U . . .
H5C H 0.0032 0.1317 0.8577 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1076(5) 0.1303(4) 1.0302(3) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.0866(5) 0.0927(4) 1.0792(3) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.0842(5) 0.1366(4) 1.1081(3) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.0701 0.1139 1.1400 0.050 Uiso 1 1 calc R U . . .
H8B H 0.0401 0.1787 1.0984 0.050 Uiso 1 1 calc R U . . .
H8C H 0.1410 0.1455 1.1044 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0020(5) 0.0811(4) 1.0836(3) 0.035(3) Uani 1 1 d . . . . .
H9A H -0.0029 0.0585 1.0618 0.053 Uiso 1 1 calc R U . . .
H9B H -0.0459 0.1238 1.0774 0.053 Uiso 1 1 calc R U . . .
H9C H -0.0146 0.0534 1.1144 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1545(5) 0.0265(4) 1.0938(3) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.1557 -0.0006 1.0746 0.047 Uiso 1 1 calc R U . . .
H10B H 0.1398 0.0030 1.1254 0.047 Uiso 1 1 calc R U . . .
H10C H 0.2116 0.0345 1.0906 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0936(5) 0.3626(4) 0.8711(3) 0.0146(19) Uani 1 1 d . U . . .
C12 C 0.0524(5) 0.4275(4) 0.8359(3) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.0968(5) 0.4304(4) 0.7878(3) 0.036(3) Uani 1 1 d . . . . .
H13A H 0.1563 0.4332 0.7861 0.055 Uiso 1 1 calc R U . . .
H13B H 0.0646 0.4695 0.7658 0.055 Uiso 1 1 calc R U . . .
H13C H 0.0977 0.3903 0.7810 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0626(6) 0.4843(4) 0.8494(3) 0.052(3) Uani 1 1 d . . . . .
H14A H 0.0366 0.4812 0.8804 0.078 Uiso 1 1 calc R U . . .
H14B H 0.0335 0.5267 0.8287 0.078 Uiso 1 1 calc R U . . .
H14C H 0.1243 0.4816 0.8476 0.078 Uiso 1 1 calc R U . . .
C15 C -0.0436(5) 0.4307(5) 0.8365(3) 0.051(3) Uani 1 1 d . . . . .
H15A H -0.0479 0.3934 0.8279 0.077 Uiso 1 1 calc R U . . .
H15B H -0.0717 0.4726 0.8151 0.077 Uiso 1 1 calc R U . . .
H15C H -0.0722 0.4283 0.8671 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0577(5) 0.3178(4) 1.0437(3) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.1016(5) 0.3457(5) 1.0689(3) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.1973(5) 0.3193(5) 1.0656(3) 0.044(3) Uani 1 1 d . . . . .
H18A H 0.2225 0.3405 1.0808 0.065 Uiso 1 1 calc R U . . .
H18B H 0.2201 0.3288 1.0337 0.065 Uiso 1 1 calc R U . . .
H18C H 0.2124 0.2712 1.0803 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0774(6) 0.4218(5) 1.0449(3) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.1064 0.4432 1.0580 0.080 Uiso 1 1 calc R U . . .
H19B H 0.0145 0.4397 1.0491 0.080 Uiso 1 1 calc R U . . .
H19C H 0.0960 0.4305 1.0125 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0635(6) 0.3351(5) 1.1176(3) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.0787 0.2876 1.1341 0.069 Uiso 1 1 calc R U . . .
H20B H 0.0003 0.3521 1.1186 0.069 Uiso 1 1 calc R U . . .
H20C H 0.0868 0.3587 1.1317 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2928(5) 0.0211(4) 0.9084(3) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.2911(5) -0.0502(4) 0.9158(3) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.2866(6) -0.0870(4) 0.9667(3) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.3386 -0.0888 0.9789 0.065 Uiso 1 1 calc R U . . .
H23B H 0.2831 -0.1322 0.9716 0.065 Uiso 1 1 calc R U . . .
H23C H 0.2351 -0.0635 0.9820 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2074(5) -0.0452(4) 0.8973(3) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.1571 -0.0261 0.9156 0.059 Uiso 1 1 calc R U . . .
H24B H 0.2054 -0.0895 0.8987 0.059 Uiso 1 1 calc R U . . .
H24C H 0.2063 -0.0167 0.8658 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3701(5) -0.0877(4) 0.8919(3) 0.026(2) Uani 1 1 d . . . . .
H25A H 0.3743 -0.0634 0.8596 0.039 Uiso 1 1 calc R U . . .
H25B H 0.3643 -0.1320 0.8960 0.039 Uiso 1 1 calc R U . . .
H25C H 0.4225 -0.0917 0.9049 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1990(5) 0.1964(4) 0.7630(3) 0.021(2) Uani 1 1 d . . . . .
C27 C 0.1076(5) 0.2082(4) 0.7499(3) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.0424(5) 0.2454(4) 0.7803(3) 0.038(3) Uani 1 1 d . . . . .
H28A H 0.0481 0.2908 0.7719 0.057 Uiso 1 1 calc R U . . .
H28B H 0.0540 0.2226 0.8120 0.057 Uiso 1 1 calc R U . . .
H28C H -0.0165 0.2467 0.7764 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0956(5) 0.1387(4) 0.7602(3) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.0358 0.1422 0.7564 0.062 Uiso 1 1 calc R U . . .
H29B H 0.1082 0.1129 0.7914 0.062 Uiso 1 1 calc R U . . .
H29C H 0.1353 0.1165 0.7393 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1002(5) 0.2463(5) 0.7001(3) 0.049(3) Uani 1 1 d . . . . .
H30A H 0.1033 0.2917 0.6946 0.073 Uiso 1 1 calc R U . . .
H30B H 0.0447 0.2473 0.6916 0.073 Uiso 1 1 calc R U . . .
H30C H 0.1477 0.2243 0.6818 0.073 Uiso 1 1 calc R U . . .
C31 C 0.4588(5) 0.1233(4) 0.6649(3) 0.020(2) Uani 1 1 d . . . . .
C32 C 0.4464(6) 0.1151(4) 0.6204(3) 0.030(2) Uani 1 1 d . . . . .
C33 C 0.3609(6) 0.1626(5) 0.6031(3) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.3128 0.1522 0.6255 0.069 Uiso 1 1 calc R U . . .
H33B H 0.3533 0.1576 0.5745 0.069 Uiso 1 1 calc R U . . .
H33C H 0.3620 0.2084 0.5982 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4492(6) 0.0444(4) 0.6271(3) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.5008 0.0150 0.6422 0.070 Uiso 1 1 calc R U . . .
H34B H 0.4515 0.0379 0.5976 0.070 Uiso 1 1 calc R U . . .
H34C H 0.3972 0.0341 0.6459 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5222(6) 0.1331(5) 0.5850(3) 0.044(3) Uani 1 1 d . . . . .
H35A H 0.5225 0.1788 0.5809 0.066 Uiso 1 1 calc R U . . .
H35B H 0.5145 0.1290 0.5561 0.066 Uiso 1 1 calc R U . . .
H35C H 0.5772 0.1028 0.5957 0.066 Uiso 1 1 calc R U . . .
C36 C 0.6405(5) 0.0021(4) 0.7684(3) 0.020(2) Uani 1 1 d . U . . .
C37 C 0.6695(5) -0.0645(4) 0.8019(3) 0.021(2) Uani 1 1 d . . . . .
C38 C 0.5929(5) -0.0929(4) 0.8251(3) 0.033(2) Uani 1 1 d . . . . .
H38A H 0.5472 -0.0593 0.8358 0.049 Uiso 1 1 calc R U . . .
H38B H 0.6115 -0.1320 0.8509 0.049 Uiso 1 1 calc R U . . .
H38C H 0.5704 -0.1056 0.8035 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7384(5) -0.1126(4) 0.7811(3) 0.034(2) Uani 1 1 d . . . . .
H39A H 0.7136 -0.1216 0.7585 0.051 Uiso 1 1 calc R U . . .
H39B H 0.7591 -0.1542 0.8048 0.051 Uiso 1 1 calc R U . . .
H39C H 0.7869 -0.0931 0.7664 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7092(5) -0.0513(4) 0.8378(3) 0.035(3) Uani 1 1 d . . . . .
H40A H 0.7614 -0.0362 0.8240 0.052 Uiso 1 1 calc R U . . .
H40B H 0.7244 -0.0923 0.8629 0.052 Uiso 1 1 calc R U . . .
H40C H 0.6669 -0.0170 0.8494 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6331(5) 0.2241(4) 0.6360(3) 0.021(2) Uani 1 1 d . . . . .
C42 C 0.6846(5) 0.2475(4) 0.5908(3) 0.026(2) Uani 1 1 d . . . . .
C43 C 0.6272(6) 0.2982(5) 0.5560(3) 0.040(3) Uani 1 1 d . . . . .
H43A H 0.5798 0.2810 0.5540 0.060 Uiso 1 1 calc R U . . .
H43B H 0.6610 0.3078 0.5265 0.060 Uiso 1 1 calc R U . . .
H43C H 0.6033 0.3390 0.5647 0.060 Uiso 1 1 calc R U . . .
C44 C 0.7469(6) 0.2802(5) 0.6012(3) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.7818 0.2974 0.5733 0.074 Uiso 1 1 calc R U . . .
H44B H 0.7851 0.2471 0.6236 0.074 Uiso 1 1 calc R U . . .
H44C H 0.7132 0.3167 0.6132 0.074 Uiso 1 1 calc R U . . .
C45 C 0.7406(7) 0.1902(5) 0.5740(3) 0.071(4) Uani 1 1 d . . . . .
H45A H 0.7037 0.1663 0.5688 0.106 Uiso 1 1 calc R U . . .
H45B H 0.7801 0.1600 0.5968 0.106 Uiso 1 1 calc R U . . .
H45C H 0.7743 0.2073 0.5457 0.106 Uiso 1 1 calc R U . . .
C46 C 0.6881(5) 0.1917(4) 0.7470(3) 0.018(2) Uani 1 1 d . . . . .
C47 C 0.7707(5) 0.1953(4) 0.7625(3) 0.022(2) Uani 1 1 d . . . . .
C48 C 0.8101(5) 0.1312(4) 0.7976(3) 0.035(3) Uani 1 1 d . . . . .
H48A H 0.8609 0.1355 0.8077 0.052 Uiso 1 1 calc R U . . .
H48B H 0.8277 0.0947 0.7842 0.052 Uiso 1 1 calc R U . . .
H48C H 0.7672 0.1218 0.8235 0.052 Uiso 1 1 calc R U . . .
C49 C 0.8330(5) 0.2062(5) 0.7191(3) 0.036(3) Uani 1 1 d . . . . .
H49A H 0.8076 0.2483 0.6969 0.054 Uiso 1 1 calc R U . . .
H49B H 0.8429 0.1697 0.7064 0.054 Uiso 1 1 calc R U . . .
H49C H 0.8883 0.2076 0.7263 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7503(5) 0.2540(4) 0.7806(3) 0.037(3) Uani 1 1 d . . . . .
H50A H 0.7239 0.2947 0.7577 0.055 Uiso 1 1 calc R U . . .
H50B H 0.8040 0.2581 0.7880 0.055 Uiso 1 1 calc R U . . .
H50C H 0.7100 0.2471 0.8080 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3710(5) 0.1638(4) 0.9640(3) 0.018(2) Uani 1 1 d . . . . .
C52 C 0.4267(5) 0.1491(4) 1.0021(3) 0.019(2) Uani 1 1 d . . . . .
C53 C 0.3610(6) 0.1621(5) 1.0421(3) 0.041(3) Uani 1 1 d . . . . .
H53A H 0.3289 0.2091 1.0341 0.062 Uiso 1 1 calc R U . . .
H53B H 0.3919 0.1510 1.0688 0.062 Uiso 1 1 calc R U . . .
H53C H 0.3203 0.1346 1.0489 0.062 Uiso 1 1 calc R U . . .
C54 C 0.4800(6) 0.0775(4) 1.0149(3) 0.044(3) Uani 1 1 d . . . . .
H54A H 0.4421 0.0481 1.0209 0.067 Uiso 1 1 calc R U . . .
H54B H 0.5085 0.0677 1.0422 0.067 Uiso 1 1 calc R U . . .
H54C H 0.5240 0.0703 0.9900 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4851(5) 0.1955(4) 0.9887(3) 0.027(2) Uani 1 1 d . . . . .
H55A H 0.5267 0.1870 0.9633 0.040 Uiso 1 1 calc R U . . .
H55B H 0.5164 0.1881 1.0145 0.040 Uiso 1 1 calc R U . . .
H55C H 0.4499 0.2416 0.9797 0.040 Uiso 1 1 calc R U . . .
C56 C -0.1311(5) 0.3524(4) 0.9640(3) 0.029(2) Uani 1 1 d . . . . .
H56 H -0.1248 0.3525 0.9318 0.034 Uiso 1 1 calc R U . . .
C57 C -0.1314(6) 0.4205(4) 0.9648(3) 0.048(3) Uani 1 1 d . . . . .
H57A H -0.1411 0.4216 0.9962 0.072 Uiso 1 1 calc R U . . .
H57B H -0.1778 0.4543 0.9475 0.072 Uiso 1 1 calc R U . . .
H57C H -0.0754 0.4296 0.9513 0.072 Uiso 1 1 calc R U . . .
C58 C -0.2140(5) 0.3327(5) 0.9877(3) 0.044(3) Uani 1 1 d . . . . .
H58A H -0.2103 0.2881 0.9871 0.066 Uiso 1 1 calc R U . . .
H58B H -0.2638 0.3644 0.9722 0.066 Uiso 1 1 calc R U . . .
H58C H -0.2210 0.3330 1.0192 0.066 Uiso 1 1 calc R U . . .
C59 C 0.2380(5) 0.3749(4) 0.9353(3) 0.021(2) Uani 1 1 d . . . . .
H59 H 0.1959 0.3562 0.9565 0.025 Uiso 1 1 calc R U . . .
C60 C 0.2573(5) 0.4291(4) 0.9393(3) 0.026(2) Uani 1 1 d . . . . .
H60 H 0.2311 0.4457 0.9641 0.032 Uiso 1 1 calc R U . . .
C61 C 0.3144(5) 0.4591(4) 0.9076(3) 0.028(2) Uani 1 1 d . . . . .
H61 H 0.3260 0.4976 0.9093 0.034 Uiso 1 1 calc R U . . .
C62 C 0.3548(5) 0.4320(4) 0.8730(3) 0.025(2) Uani 1 1 d . . . . .
H62 H 0.3959 0.4508 0.8510 0.030 Uiso 1 1 calc R U . . .
C63 C 0.3342(5) 0.3771(4) 0.8710(3) 0.016(2) Uani 1 1 d . . . . .
C64 C 0.3783(4) 0.3426(4) 0.8366(3) 0.0119(19) Uani 1 1 d . . . . .
C65 C 0.4633(4) 0.3479(4) 0.7716(3) 0.0143(19) Uani 1 1 d . . . . .
C66 C 0.4070(4) 0.2531(4) 0.8076(3) 0.0119(19) Uani 1 1 d . . . . .
C67 C 0.4715(5) 0.1940(4) 0.8359(3) 0.0142(19) Uani 1 1 d . U . . .
C68 C 0.5475(5) 0.1991(4) 0.8473(3) 0.018(2) Uani 1 1 d . . . . .
H68 H 0.5640 0.2396 0.8353 0.022 Uiso 1 1 calc R U . . .
C69 C 0.5977(5) 0.1452(4) 0.8760(3) 0.024(2) Uani 1 1 d . . . . .
H69 H 0.6495 0.1482 0.8840 0.029 Uiso 1 1 calc R U . . .
C70 C 0.5737(5) 0.0868(4) 0.8931(3) 0.020(2) Uani 1 1 d . . . . .
H70 H 0.6077 0.0490 0.9134 0.025 Uiso 1 1 calc R U . . .
C71 C 0.4979(5) 0.0846(4) 0.8800(3) 0.021(2) Uani 1 1 d . . . . .
H71 H 0.4816 0.0440 0.8907 0.025 Uiso 1 1 calc R U . . .
C72 C 0.5072(4) 0.3877(4) 0.7308(3) 0.0126(19) Uani 1 1 d . . . . .
C73 C 0.5284(5) 0.4438(4) 0.7299(3) 0.021(2) Uani 1 1 d . . . . .
H73 H 0.5175 0.4577 0.7562 0.025 Uiso 1 1 calc R U . . .
C74 C 0.5656(5) 0.4793(4) 0.6901(3) 0.030(2) Uani 1 1 d . . . . .
H74 H 0.5830 0.5169 0.6891 0.036 Uiso 1 1 calc R U . . .
C75 C 0.5773(5) 0.4597(4) 0.6517(3) 0.025(2) Uani 1 1 d . . . . .
H75 H 0.5998 0.4849 0.6236 0.030 Uiso 1 1 calc R U . . .
C76 C 0.5558(5) 0.4030(4) 0.6551(3) 0.024(2) Uani 1 1 d . . . . .
H76 H 0.5655 0.3885 0.6290 0.029 Uiso 1 1 calc R U . . .
C77 C 0.3349(6) 0.3386(6) 0.6683(3) 0.061(4) Uani 1 1 d D . . . .
H77 H 0.3724 0.3695 0.6528 0.073 Uiso 0.542(11) 1 calc R U P A 1
H77' H 0.2946 0.3149 0.6646 0.073 Uiso 0.458(11) 1 calc R U P A 2
C78 C 0.2752(5) 0.3749(4) 0.6993(3) 0.041(3) Uani 1 1 d . . . . .
H78A H 0.2376 0.4157 0.6813 0.062 Uiso 1 1 calc R U . . .
H78B H 0.3094 0.3860 0.7167 0.062 Uiso 1 1 calc R U . . .
H78C H 0.2396 0.3466 0.7201 0.062 Uiso 1 1 calc R U . . .
C79 C 0.2994(11) 0.3385(9) 0.6313(5) 0.041(4) Uani 0.542(11) 1 d D U P A 1
H79A H 0.3446 0.3359 0.6062 0.061 Uiso 0.542(11) 1 calc R U P A 1
H79B H 0.2533 0.3794 0.6218 0.061 Uiso 0.542(11) 1 calc R U P A 1
H79C H 0.2752 0.3001 0.6399 0.061 Uiso 0.542(11) 1 calc R U P A 1
C79' C 0.3615(13) 0.3646(10) 0.6222(5) 0.041(4) Uani 0.458(11) 1 d D U P A 2
H79D H 0.4014 0.3914 0.6192 0.061 Uiso 0.458(11) 1 calc R U P A 2
H79E H 0.3108 0.3923 0.6059 0.061 Uiso 0.458(11) 1 calc R U P A 2
H79F H 0.3909 0.3280 0.6095 0.061 Uiso 0.458(11) 1 calc R U P A 2
C80 C 0.7428(5) 0.8690(4) 0.5352(3) 0.020(2) Uani 1 1 d . . . . .
C81 C 0.6719(5) 0.9262(4) 0.5102(3) 0.029(2) Uani 1 1 d . . . . .
C82 C 0.7041(6) 0.9525(5) 0.4602(3) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.7563 0.9670 0.4581 0.065 Uiso 1 1 calc R U . . .
H82B H 0.6589 0.9901 0.4447 0.065 Uiso 1 1 calc R U . . .
H82C H 0.7177 0.9172 0.4460 0.065 Uiso 1 1 calc R U . . .
C83 C 0.6530(6) 0.9816(4) 0.5319(3) 0.049(3) Uani 1 1 d . . . . .
H83A H 0.6283 0.9667 0.5633 0.074 Uiso 1 1 calc R U . . .
H83B H 0.6117 1.0209 0.5149 0.074 Uiso 1 1 calc R U . . .
H83C H 0.7070 0.9928 0.5316 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5924(5) 0.9040(5) 0.5125(3) 0.048(3) Uani 1 1 d . . . . .
H84A H 0.6089 0.8632 0.5038 0.072 Uiso 1 1 calc R U . . .
H84B H 0.5522 0.9387 0.4917 0.072 Uiso 1 1 calc R U . . .
H84C H 0.5642 0.8955 0.5434 0.072 Uiso 1 1 calc R U . . .
C85 C 0.8732(5) 0.6748(5) 0.5275(3) 0.026(2) Uani 1 1 d . . . . .
C86 C 0.8675(7) 0.6387(5) 0.4951(4) 0.045(3) Uani 1 1 d . . . . .
C87 C 0.8222(7) 0.5831(5) 0.5205(4) 0.078(4) Uani 1 1 d . . . . .
H87A H 0.7625 0.6027 0.5310 0.116 Uiso 1 1 calc R U . . .
H87B H 0.8536 0.5531 0.5467 0.116 Uiso 1 1 calc R U . . .
H87C H 0.8217 0.5583 0.5002 0.116 Uiso 1 1 calc R U . . .
C88 C 0.9616(7) 0.6090(6) 0.4793(4) 0.083(4) Uani 1 1 d . . . . .
H88A H 0.9625 0.5843 0.4586 0.124 Uiso 1 1 calc R U . . .
H88B H 0.9924 0.5789 0.5056 0.124 Uiso 1 1 calc R U . . .
H88C H 0.9900 0.6448 0.4637 0.124 Uiso 1 1 calc R U . . .
C89 C 0.8194(6) 0.6860(5) 0.4548(3) 0.048(3) Uani 1 1 d . . . . .
H89A H 0.7588 0.7034 0.4650 0.072 Uiso 1 1 calc R U . . .
H89B H 0.8220 0.6623 0.4332 0.072 Uiso 1 1 calc R U . . .
H89C H 0.8463 0.7228 0.4401 0.072 Uiso 1 1 calc R U . . .
C90 C 1.0676(6) 0.6566(5) 0.5707(3) 0.033(3) Uani 1 1 d . . . . .
C91 C 1.1604(6) 0.6161(5) 0.5628(3) 0.050(3) Uani 1 1 d . . . . .
C92 C 1.1789(7) 0.5504(6) 0.5993(4) 0.092(4) Uani 1 1 d . U . . .
H92A H 1.2416 0.5331 0.6012 0.137 Uiso 1 1 calc R U . . .
H92B H 1.1570 0.5189 0.5919 0.137 Uiso 1 1 calc R U . . .
H92C H 1.1503 0.5562 0.6284 0.137 Uiso 1 1 calc R U . . .
C93 C 1.2204(6) 0.6565(6) 0.5659(4) 0.095(5) Uani 1 1 d . . . . .
H93A H 1.2022 0.7022 0.5461 0.143 Uiso 1 1 calc R U . . .
H93B H 1.2802 0.6362 0.5563 0.143 Uiso 1 1 calc R U . . .
H93C H 1.2166 0.6568 0.5972 0.143 Uiso 1 1 calc R U . . .
C94 C 1.1761(6) 0.6079(6) 0.5160(4) 0.092(5) Uani 1 1 d . . . . .
H94A H 1.1396 0.5811 0.5141 0.137 Uiso 1 1 calc R U . . .
H94B H 1.2372 0.5856 0.5103 0.137 Uiso 1 1 calc R U . . .
H94C H 1.1615 0.6516 0.4934 0.137 Uiso 1 1 calc R U . . .
C95 C 1.0567(6) 0.8686(5) 0.5214(4) 0.036(3) Uani 1 1 d . . . . .
C96 C 1.1124(6) 0.8844(5) 0.5491(3) 0.051(3) Uani 1 1 d D . . . .
C97 C 1.1789(9) 0.9206(8) 0.5210(5) 0.050(4) Uani 0.640(9) 1 d D U P B 1
H97A H 1.1502 0.9677 0.5082 0.075 Uiso 0.640(9) 1 calc R U P B 1
H97B H 1.2068 0.9015 0.4964 0.075 Uiso 0.640(9) 1 calc R U P B 1
H97C H 1.2228 0.9159 0.5402 0.075 Uiso 0.640(9) 1 calc R U P B 1
C98 C 1.0622(10) 0.9138(8) 0.5858(5) 0.050(4) Uani 0.640(9) 1 d D U P B 1
H98A H 1.1023 0.9128 0.6058 0.076 Uiso 0.640(9) 1 calc R U P B 1
H98B H 1.0213 0.8878 0.6034 0.076 Uiso 0.640(9) 1 calc R U P B 1
H98C H 1.0302 0.9598 0.5721 0.076 Uiso 0.640(9) 1 calc R U P B 1
C99 C 1.1699(8) 0.8168(7) 0.5753(5) 0.055(4) Uani 0.640(9) 1 d D U P B 1
H99A H 1.2078 0.8243 0.5927 0.083 Uiso 0.640(9) 1 calc R U P B 1
H99B H 1.2053 0.7938 0.5538 0.083 Uiso 0.640(9) 1 calc R U P B 1
H99C H 1.1330 0.7895 0.5959 0.083 Uiso 0.640(9) 1 calc R U P B 1
C97' C 1.0795(15) 0.9601(7) 0.5283(8) 0.056(5) Uani 0.360(9) 1 d D U P B 2
H97D H 1.1120 0.9744 0.4989 0.084 Uiso 0.360(9) 1 calc R U P B 2
H97E H 1.0877 0.9824 0.5486 0.084 Uiso 0.360(9) 1 calc R U P B 2
H97F H 1.0178 0.9717 0.5242 0.084 Uiso 0.360(9) 1 calc R U P B 2
C98' C 1.081(2) 0.8726(16) 0.5986(5) 0.055(5) Uani 0.360(9) 1 d D U P B 2
H98D H 1.0945 0.8248 0.6142 0.082 Uiso 0.360(9) 1 calc R U P B 2
H98E H 1.0181 0.8917 0.6018 0.082 Uiso 0.360(9) 1 calc R U P B 2
H98F H 1.1097 0.8938 0.6120 0.082 Uiso 0.360(9) 1 calc R U P B 2
C99' C 1.2033(11) 0.8742(16) 0.5257(10) 0.055(5) Uani 0.360(9) 1 d D U P B 2
H99D H 1.2280 0.9093 0.5255 0.082 Uiso 0.360(9) 1 calc R U P B 2
H99E H 1.2016 0.8756 0.4944 0.082 Uiso 0.360(9) 1 calc R U P B 2
H99F H 1.2393 0.8309 0.5418 0.082 Uiso 0.360(9) 1 calc R U P B 2
C100 C 0.8423(6) 0.5351(4) 0.6653(3) 0.031(2) Uani 1 1 d . . . . .
C101 C 0.8756(6) 0.4614(4) 0.6718(4) 0.038(3) Uani 1 1 d . . . . .
C102 C 0.8111(7) 0.4363(5) 0.6597(4) 0.088(4) Uani 1 1 d . U . . .
H10D H 0.7609 0.4373 0.6824 0.131 Uiso 1 1 calc R U . . .
H10E H 0.8375 0.3906 0.6590 0.131 Uiso 1 1 calc R U . . .
H10F H 0.7924 0.4644 0.6299 0.131 Uiso 1 1 calc R U . . .
C103 C 0.9587(7) 0.4484(6) 0.6415(5) 0.117(6) Uani 1 1 d . . . . .
H10G H 0.9947 0.4037 0.6551 0.175 Uiso 1 1 calc R U . . .
H10H H 0.9902 0.4812 0.6382 0.175 Uiso 1 1 calc R U . . .
H10I H 0.9449 0.4518 0.6117 0.175 Uiso 1 1 calc R U . . .
C104 C 0.8948(8) 0.4281(6) 0.7194(4) 0.101(5) Uani 1 1 d . U . . .
H10J H 0.9202 0.3805 0.7239 0.151 Uiso 1 1 calc R U . . .
H10K H 0.8412 0.4348 0.7393 0.151 Uiso 1 1 calc R U . . .
H10L H 0.9359 0.4469 0.7264 0.151 Uiso 1 1 calc R U . . .
C105 C 0.5521(6) 0.6927(4) 0.6005(3) 0.024(2) Uani 1 1 d . U . . .
C106 C 0.5253(6) 0.7021(5) 0.5538(3) 0.033(2) Uani 1 1 d . . . . .
C107 C 0.5065(9) 0.6371(6) 0.5585(4) 0.112(6) Uani 1 1 d . . . . .
H10M H 0.4823 0.6410 0.5312 0.167 Uiso 1 1 calc R U . . .
H10N H 0.4648 0.6269 0.5849 0.167 Uiso 1 1 calc R U . . .
H10O H 0.5603 0.6015 0.5626 0.167 Uiso 1 1 calc R U . . .
C108 C 0.4439(7) 0.7603(6) 0.5435(3) 0.078(4) Uani 1 1 d . . . . .
H10P H 0.4550 0.8003 0.5455 0.117 Uiso 1 1 calc R U . . .
H10Q H 0.3955 0.7495 0.5656 0.117 Uiso 1 1 calc R U . . .
H10R H 0.4293 0.7684 0.5129 0.117 Uiso 1 1 calc R U . . .
C109 C 0.5965(7) 0.7155(6) 0.5165(3) 0.074(4) Uani 1 1 d . . . . .
H10S H 0.6112 0.7555 0.5157 0.111 Uiso 1 1 calc R U . . .
H10T H 0.5768 0.7219 0.4874 0.111 Uiso 1 1 calc R U . . .
H10U H 0.6478 0.6776 0.5223 0.111 Uiso 1 1 calc R U . . .
C110 C 0.3786(5) 0.5948(4) 0.7356(3) 0.027(2) Uani 1 1 d . . . . .
C111 C 0.3004(5) 0.5768(5) 0.7270(3) 0.030(2) Uani 1 1 d . U . . .
C112 C 0.2346(5) 0.6417(4) 0.7056(3) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.1825 0.6318 0.7014 0.076 Uiso 1 1 calc R U . . .
H11B H 0.2600 0.6649 0.6762 0.076 Uiso 1 1 calc R U . . .
H11C H 0.2192 0.6698 0.7256 0.076 Uiso 1 1 calc R U . . .
C113 C 0.3291(7) 0.5394(6) 0.6914(4) 0.104(6) Uani 1 1 d . . . . .
H11D H 0.3691 0.4962 0.7041 0.156 Uiso 1 1 calc R U . . .
H11E H 0.3583 0.5654 0.6646 0.156 Uiso 1 1 calc R U . . .
H11F H 0.2782 0.5329 0.6829 0.156 Uiso 1 1 calc R U . . .
C114 C 0.2627(8) 0.5371(6) 0.7691(4) 0.118(5) Uani 1 1 d . U . . .
H11G H 0.2313 0.5656 0.7879 0.178 Uiso 1 1 calc R U . . .
H11H H 0.3090 0.5017 0.7854 0.178 Uiso 1 1 calc R U . . .
H11I H 0.2226 0.5175 0.7619 0.178 Uiso 1 1 calc R U . . .
C115 C 0.5721(6) 0.4930(4) 0.8335(3) 0.029(2) Uani 1 1 d . . . . .
C116 C 0.6402(6) 0.4283(4) 0.8529(3) 0.038(3) Uani 1 1 d . . . . .
C117 C 0.6013(7) 0.3811(6) 0.8889(4) 0.119(5) Uani 1 1 d . U . . .
H11J H 0.6420 0.3369 0.8950 0.179 Uiso 1 1 calc R U . . .
H11K H 0.5479 0.3797 0.8796 0.179 Uiso 1 1 calc R U . . .
H11L H 0.5878 0.3949 0.9164 0.179 Uiso 1 1 calc R U . . .
C118 C 0.7067(6) 0.4457(5) 0.8697(3) 0.063(4) Uani 1 1 d . . . . .
H11M H 0.6806 0.4630 0.8953 0.094 Uiso 1 1 calc R U . . .
H11N H 0.7292 0.4796 0.8453 0.094 Uiso 1 1 calc R U . . .
H11O H 0.7543 0.4060 0.8796 0.094 Uiso 1 1 calc R U . . .
C119 C 0.6833(9) 0.3995(7) 0.8153(5) 0.141(6) Uani 1 1 d . U . . .
H11P H 0.7220 0.3555 0.8278 0.211 Uiso 1 1 calc R U . . .
H11Q H 0.7170 0.4286 0.7937 0.211 Uiso 1 1 calc R U . . .
H11R H 0.6392 0.3955 0.7999 0.211 Uiso 1 1 calc R U . . .
C120 C 0.2994(5) 0.6957(4) 0.8258(3) 0.023(2) Uani 1 1 d . . . . .
C121 C 0.2109(5) 0.7046(4) 0.8508(3) 0.023(2) Uani 1 1 d . . . . .
C122 C 0.1984(5) 0.6386(4) 0.8835(3) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.2004 0.6086 0.8664 0.072 Uiso 1 1 calc R U . . .
H12B H 0.1421 0.6463 0.9013 0.072 Uiso 1 1 calc R U . . .
H12C H 0.2446 0.6186 0.9039 0.072 Uiso 1 1 calc R U . . .
C123 C 0.1433(5) 0.7351(5) 0.8171(3) 0.047(3) Uani 1 1 d . . . . .
H12D H 0.1489 0.7792 0.7983 0.070 Uiso 1 1 calc R U . . .
H12E H 0.0853 0.7389 0.8333 0.070 Uiso 1 1 calc R U . . .
H12F H 0.1518 0.7068 0.7977 0.070 Uiso 1 1 calc R U . . .
C124 C 0.2011(5) 0.7523(4) 0.8788(3) 0.039(3) Uani 1 1 d . . . . .
H12G H 0.2480 0.7350 0.8987 0.058 Uiso 1 1 calc R U . . .
H12H H 0.1452 0.7558 0.8971 0.058 Uiso 1 1 calc R U . . .
H12I H 0.2039 0.7962 0.8582 0.058 Uiso 1 1 calc R U . . .
C125 C 0.9082(5) 0.7140(4) 0.6968(3) 0.022(2) Uani 1 1 d . . . . .
C126 C 0.9640(5) 0.7191(4) 0.7288(3) 0.020(2) Uani 1 1 d . . . . .
C127 C 0.9121(5) 0.7639(4) 0.7571(3) 0.028(2) Uani 1 1 d . . . . .
H12J H 0.8840 0.8072 0.7371 0.043 Uiso 1 1 calc R U . . .
H12K H 0.9510 0.7695 0.7749 0.043 Uiso 1 1 calc R U . . .
H12L H 0.8679 0.7437 0.7775 0.043 Uiso 1 1 calc R U . . .
C128 C 1.0059(5) 0.6504(4) 0.7590(3) 0.023(2) Uani 1 1 d . . . . .
H12M H 0.9606 0.6294 0.7773 0.035 Uiso 1 1 calc R U . . .
H12N H 1.0419 0.6545 0.7790 0.035 Uiso 1 1 calc R U . . .
H12O H 1.0419 0.6231 0.7402 0.035 Uiso 1 1 calc R U . . .
C129 C 1.0328(5) 0.7515(4) 0.6966(3) 0.032(2) Uani 1 1 d . . . . .
H12P H 1.0645 0.7240 0.6771 0.049 Uiso 1 1 calc R U . . .
H12Q H 1.0733 0.7553 0.7144 0.049 Uiso 1 1 calc R U . . .
H12R H 1.0043 0.7958 0.6779 0.049 Uiso 1 1 calc R U . . .
C130 C 0.9371(7) 0.8398(6) 0.4266(4) 0.057(3) Uani 1 1 d . . . . .
H130 H 0.8784 0.8315 0.4337 0.068 Uiso 1 1 calc R U . . .
C131 C 0.9271(8) 0.9153(6) 0.4048(4) 0.111(6) Uani 1 1 d . . . . .
H13D H 0.8925 0.9389 0.4261 0.166 Uiso 1 1 calc R U . . .
H13E H 0.8980 0.9309 0.3770 0.166 Uiso 1 1 calc R U . . .
H13F H 0.9845 0.9240 0.3975 0.166 Uiso 1 1 calc R U . . .
C132 C 0.9895(8) 0.8022(7) 0.3958(4) 0.105(6) Uani 1 1 d . . . . .
H13G H 1.0461 0.8121 0.3872 0.158 Uiso 1 1 calc R U . . .
H13H H 0.9595 0.8149 0.3686 0.158 Uiso 1 1 calc R U . . .
H13I H 0.9976 0.7546 0.4111 0.158 Uiso 1 1 calc R U . . .
C133 C 0.5047(5) 0.6852(4) 0.8551(3) 0.021(2) Uani 1 1 d . . . . .
C134 C 0.5229(5) 0.6886(4) 0.8998(3) 0.028(2) Uani 1 1 d . . . . .
C135 C 0.5881(6) 0.6242(4) 0.9236(3) 0.043(3) Uani 1 1 d . . . . .
H13J H 0.5619 0.5869 0.9322 0.064 Uiso 1 1 calc R U . . .
H13K H 0.6037 0.6288 0.9507 0.064 Uiso 1 1 calc R U . . .
H13L H 0.6403 0.6160 0.9029 0.064 Uiso 1 1 calc R U . . .
C136 C 0.4363(5) 0.6949(5) 0.9291(3) 0.045(3) Uani 1 1 d . . . . .
H13M H 0.3944 0.7356 0.9140 0.067 Uiso 1 1 calc R U . . .
H13N H 0.4446 0.6968 0.9586 0.067 Uiso 1 1 calc R U . . .
H13O H 0.4146 0.6565 0.9334 0.067 Uiso 1 1 calc R U . . .
C137 C 0.5565(5) 0.7491(4) 0.8912(3) 0.037(3) Uani 1 1 d . . . . .
H13P H 0.6143 0.7426 0.8748 0.056 Uiso 1 1 calc R U . . .
H13Q H 0.5597 0.7551 0.9202 0.056 Uiso 1 1 calc R U . . .
H13R H 0.5170 0.7886 0.8731 0.056 Uiso 1 1 calc R U . . .
C138 C 0.3474(6) 0.8122(4) 0.6674(3) 0.035(3) Uani 1 1 d . . . . .
H138 H 0.3436 0.7876 0.6468 0.042 Uiso 1 1 calc R U . . .
C139 C 0.3878(7) 0.8679(5) 0.6394(3) 0.072(4) Uani 1 1 d . . . . .
H13S H 0.3837 0.8974 0.6573 0.107 Uiso 1 1 calc R U . . .
H13T H 0.3571 0.8931 0.6122 0.107 Uiso 1 1 calc R U . . .
H13U H 0.4489 0.8494 0.6305 0.107 Uiso 1 1 calc R U . . .
C140 C 0.2563(6) 0.8384(5) 0.6866(4) 0.066(4) Uani 1 1 d . . . . .
H14D H 0.2316 0.8012 0.7041 0.100 Uiso 1 1 calc R U . . .
H14E H 0.2207 0.8672 0.6618 0.100 Uiso 1 1 calc R U . . .
H14F H 0.2576 0.8639 0.7064 0.100 Uiso 1 1 calc R U . . .
C141 C 0.3051(5) 0.8906(4) 0.7771(3) 0.031(2) Uani 1 1 d . . . . .
H141 H 0.2632 0.8658 0.7893 0.037 Uiso 1 1 calc R U . . .
C142 C 0.2835(5) 0.9560(4) 0.7757(3) 0.025(2) Uani 1 1 d . . . . .
H142 H 0.2266 0.9763 0.7861 0.030 Uiso 1 1 calc R U . . .
C143 C 0.3445(5) 0.9926(4) 0.7593(3) 0.023(2) Uani 1 1 d . . . . .
H143 H 0.3309 1.0374 0.7592 0.028 Uiso 1 1 calc R U . . .
C144 C 0.4246(5) 0.9623(4) 0.7432(3) 0.019(2) Uani 1 1 d . . . . .
H144 H 0.4674 0.9863 0.7315 0.022 Uiso 1 1 calc R U . . .
C145 C 0.4441(5) 0.8962(4) 0.7438(3) 0.0157(19) Uani 1 1 d . . . . .
C146 C 0.5268(5) 0.8622(4) 0.7237(3) 0.0139(19) Uani 1 1 d . . . . .
C147 C 0.6476(5) 0.8695(4) 0.6770(3) 0.0137(19) Uani 1 1 d . . . . .
C148 C 0.6131(4) 0.7649(4) 0.7036(3) 0.0124(19) Uani 1 1 d . . . . .
C149 C 0.6710(4) 0.7116(4) 0.7403(3) 0.015(2) Uani 1 1 d . . . . .
C150 C 0.6837(4) 0.7227(4) 0.7789(3) 0.017(2) Uani 1 1 d . . . . .
H150 H 0.6556 0.7639 0.7845 0.021 Uiso 1 1 calc R U . . .
C151 C 0.7379(5) 0.6731(4) 0.8091(3) 0.023(2) Uani 1 1 d . . . . .
H151 H 0.7479 0.6797 0.8358 0.027 Uiso 1 1 calc R U . . .
C152 C 0.7771(5) 0.6136(4) 0.7998(3) 0.022(2) Uani 1 1 d . . . . .
H152 H 0.8137 0.5783 0.8203 0.027 Uiso 1 1 calc R U . . .
C153 C 0.7627(5) 0.6061(4) 0.7604(3) 0.026(2) Uani 1 1 d . . . . .
H153 H 0.7908 0.5655 0.7539 0.031 Uiso 1 1 calc R U . . .
C154 C 0.7074(5) 0.9112(4) 0.6507(3) 0.0151(19) Uani 1 1 d . . . . .
C155 C 0.6945(5) 0.9750(4) 0.6519(3) 0.019(2) Uani 1 1 d . . . . .
H155 H 0.6447 0.9948 0.6684 0.023 Uiso 1 1 calc R U . . .
C156 C 0.7547(5) 1.0097(4) 0.6288(3) 0.021(2) Uani 1 1 d . . . . .
H156 H 0.7480 1.0533 0.6297 0.025 Uiso 1 1 calc R U . . .
C157 C 0.8246(5) 0.9801(4) 0.6044(3) 0.026(2) Uani 1 1 d . . . . .
H157 H 0.8668 1.0030 0.5879 0.031 Uiso 1 1 calc R U . . .
C158 C 0.8330(5) 0.9164(4) 0.6040(3) 0.019(2) Uani 1 1 d . . . . .
H158 H 0.8813 0.8965 0.5867 0.023 Uiso 1 1 calc R U . . .
C159 C 0.9717(11) 0.9390(9) 0.7052(5) 0.182(9) Uani 1 1 d . . . . .
H15D H 0.9190 0.9274 0.7037 0.273 Uiso 1 1 calc R U . . .
H15E H 1.0157 0.8984 0.7184 0.273 Uiso 1 1 calc R U . . .
H15F H 0.9936 0.9615 0.6747 0.273 Uiso 1 1 calc R U . . .
C160 C 0.9519(15) 0.9828(11) 0.7333(8) 0.202(12) Uani 1 1 d . . . . .
H160 H 0.9412 0.9467 0.7613 0.242 Uiso 1 1 calc R U . . .
C161 C 1.0240(11) 0.9841(13) 0.7477(8) 0.287(19) Uani 1 1 d . . . . .
H16A H 1.0621 1.0021 0.7216 0.430 Uiso 1 1 calc R U . . .
H16B H 1.0542 0.9390 0.7643 0.430 Uiso 1 1 calc R U . . .
H16C H 1.0081 1.0122 0.7677 0.430 Uiso 1 1 calc R U . . .
N1 N 0.2776(4) 0.3482(3) 0.9022(2) 0.0153(16) Uani 1 1 d . . . . .
N2 N 0.3558(4) 0.2915(3) 0.8376(2) 0.0144(16) Uani 1 1 d . . . . .
N3 N 0.4473(4) 0.1376(3) 0.8529(2) 0.0151(16) Uani 1 1 d . . . . .
N4 N 0.4545(4) 0.2927(3) 0.7693(2) 0.0115(15) Uani 1 1 d . . . . .
N5 N 0.5215(4) 0.3674(3) 0.6939(2) 0.0151(16) Uani 1 1 d . . . . .
N6 N 0.4341(4) 0.3740(3) 0.8056(2) 0.0171(17) Uani 1 1 d . . . . .
N7 N 0.3851(4) 0.8607(3) 0.7614(2) 0.0191(17) Uani 1 1 d . . . . .
N8 N 0.5356(4) 0.8001(3) 0.7270(2) 0.0147(16) Uani 1 1 d . . . . .
N9 N 0.5810(4) 0.8988(3) 0.7026(2) 0.0151(16) Uani 1 1 d . . . . .
N10 N 0.6662(4) 0.8099(3) 0.6741(2) 0.0137(16) Uani 1 1 d . . . . .
N11 N 0.7104(4) 0.6543(3) 0.7309(2) 0.0184(17) Uani 1 1 d . . . . .
N12 N 0.7766(4) 0.8819(3) 0.6268(2) 0.0149(16) Uani 1 1 d . . . . .
O1 O 0.1857(3) 0.2310(2) 0.94537(16) 0.0147(13) Uani 1 1 d . . . . .
O2 O 0.2653(3) 0.1805(2) 0.88112(16) 0.0142(13) Uani 1 1 d . . . . .
O3 O 0.3819(3) 0.1103(2) 0.78175(17) 0.0178(13) Uani 1 1 d . . . . .
O4 O 0.5061(3) 0.1806(2) 0.73396(17) 0.0151(13) Uani 1 1 d . . . . .
O5 O 0.3535(3) 0.2299(2) 0.79073(17) 0.0146(13) Uani 1 1 d . . . . .
O6 O 0.0144(3) 0.2409(3) 0.92301(18) 0.0220(14) Uani 1 1 d . . . . .
O7 O 0.1030(3) 0.1416(3) 0.92382(18) 0.0224(14) Uani 1 1 d . . . . .
O8 O 0.0579(3) 0.1881(3) 1.01460(17) 0.0214(14) Uani 1 1 d . . . . .
O9 O 0.1718(3) 0.1035(3) 1.00739(18) 0.0208(14) Uani 1 1 d . . . . .
O10 O 0.0608(3) 0.3545(3) 0.91134(17) 0.0191(13) Uani 1 1 d . . . . .
O11 O 0.1609(3) 0.3248(3) 0.85743(17) 0.0190(13) Uani 1 1 d . . . . .
O12 O 0.0978(3) 0.3084(3) 1.00609(18) 0.0197(14) Uani 1 1 d . . . . .
O13 O -0.0155(3) 0.3098(3) 1.05808(18) 0.0287(16) Uani 1 1 d . . . . .
O14 O 0.2570(3) 0.0469(3) 0.93869(18) 0.0229(14) Uani 1 1 d . . . . .
O15 O 0.3265(3) 0.0500(3) 0.87016(19) 0.0235(14) Uani 1 1 d . . . . .
O16 O 0.2127(3) 0.1681(3) 0.80392(19) 0.0194(14) Uani 1 1 d . . . . .
O17 O 0.2552(3) 0.2159(3) 0.73200(18) 0.0209(14) Uani 1 1 d . . . . .
O18 O 0.3966(3) 0.1567(3) 0.68371(18) 0.0239(15) Uani 1 1 d . . . . .
O19 O 0.5324(3) 0.0939(2) 0.68007(17) 0.0191(14) Uani 1 1 d . . . . .
O20 O 0.5676(3) 0.0423(2) 0.77581(17) 0.0190(14) Uani 1 1 d . . . . .
O21 O 0.6869(3) 0.0219(2) 0.73194(18) 0.0206(14) Uani 1 1 d . . . . .
O22 O 0.6536(3) 0.1648(3) 0.65993(18) 0.0250(15) Uani 1 1 d . . . . .
O23 O 0.5700(3) 0.2685(3) 0.64704(18) 0.0248(15) Uani 1 1 d . . . . .
O24 O 0.6819(3) 0.1352(3) 0.74943(18) 0.0217(14) Uani 1 1 d . . . . .
O25 O 0.6337(3) 0.2458(3) 0.73016(18) 0.0197(14) Uani 1 1 d . . . . .
O26 O 0.3306(3) 0.1207(3) 0.96861(17) 0.0202(14) Uani 1 1 d . . . . .
O27 O 0.3634(3) 0.2169(3) 0.93232(17) 0.0186(13) Uani 1 1 d . . . . .
O28 O -0.0594(3) 0.3022(3) 0.98678(18) 0.0235(14) Uani 1 1 d . . . . .
H28 H -0.0604 0.3296 1.0086 0.028 Uiso 1 1 d R U . . .
O29 O 0.3962(3) 0.2825(3) 0.69230(17) 0.0198(14) Uani 1 1 d . . . . .
O30 O 0.8896(3) 0.7568(2) 0.59582(16) 0.0154(13) Uani 1 1 d . . . . .
O31 O 0.7726(3) 0.6959(3) 0.63982(17) 0.0204(14) Uani 1 1 d . . . . .
O32 O 0.5930(3) 0.6075(2) 0.69907(17) 0.0196(14) Uani 1 1 d . . . . .
O33 O 0.4893(3) 0.6734(2) 0.75981(17) 0.0158(13) Uani 1 1 d . . . . .
O34 O 0.5911(3) 0.7346(2) 0.67770(17) 0.0152(13) Uani 1 1 d . . . . .
O35 O 0.8207(4) 0.8631(3) 0.51959(18) 0.0279(15) Uani 1 1 d . . . . .
O36 O 0.7165(3) 0.8310(3) 0.57297(19) 0.0229(14) Uani 1 1 d . . . . .
O37 O 0.8779(4) 0.7339(3) 0.51086(19) 0.0303(16) Uani 1 1 d . . . . .
O38 O 0.8778(4) 0.6422(3) 0.5688(2) 0.0278(15) Uani 1 1 d . . . . .
O39 O 1.0413(4) 0.7103(3) 0.5402(2) 0.0332(16) Uani 1 1 d . . . . .
O40 O 1.0233(3) 0.6331(3) 0.60621(19) 0.0274(15) Uani 1 1 d . . . . .
O41 O 0.9975(3) 0.8418(3) 0.54519(18) 0.0277(15) Uani 1 1 d . . . . .
O42 O 1.0748(4) 0.8792(4) 0.4803(2) 0.058(2) Uani 1 1 d . . . . .
O43 O 0.9339(3) 0.6643(3) 0.68158(18) 0.0228(14) Uani 1 1 d . . . . .
O44 O 0.8419(3) 0.7618(3) 0.68542(18) 0.0197(14) Uani 1 1 d . . . . .
O45 O 0.8978(3) 0.5678(3) 0.65727(19) 0.0277(15) Uani 1 1 d . . . . .
O46 O 0.7608(4) 0.5614(3) 0.6698(2) 0.0322(16) Uani 1 1 d . . . . .
O47 O 0.6309(3) 0.6711(3) 0.60715(18) 0.0275(15) Uani 1 1 d . . . . .
O48 O 0.4911(4) 0.7062(3) 0.62944(18) 0.0290(15) Uani 1 1 d . . . . .
O49 O 0.5898(3) 0.5360(3) 0.7968(2) 0.0273(15) Uani 1 1 d . . . . .
O50 O 0.4981(4) 0.5065(3) 0.8549(2) 0.0292(16) Uani 1 1 d . . . . .
O51 O 0.4077(3) 0.6355(3) 0.7024(2) 0.0290(16) Uani 1 1 d . . . . .
O52 O 0.4073(3) 0.5687(3) 0.77396(19) 0.0243(15) Uani 1 1 d . . . . .
O53 O 0.3513(3) 0.6393(3) 0.83410(18) 0.0254(15) Uani 1 1 d . . . . .
O54 O 0.3164(3) 0.7472(3) 0.79539(19) 0.0280(15) Uani 1 1 d . . . . .
O55 O 0.5169(3) 0.6277(3) 0.85116(18) 0.0243(14) Uani 1 1 d . . . . .
O56 O 0.4735(3) 0.7384(3) 0.82513(19) 0.0282(15) Uani 1 1 d . . . . .
O57 O 0.9759(4) 0.8199(3) 0.4671(2) 0.0365(17) Uani 1 1 d . . . . .
H57 H 1.0045 0.8463 0.4709 0.044 Uiso 1 1 d R U . . .
O58 O 0.3999(3) 0.7669(3) 0.7016(2) 0.0300(16) Uani 1 1 d . . . . .
O59 O 0.8723(7) 1.0167(10) 0.7355(7) 0.280(12) Uani 1 1 d . . . . .
H59I H 0.8535 1.0290 0.7100 0.420 Uiso 1 1 calc R U . . .
O60 O 0.5907(11) 0.4764(10) 0.5401(6) 0.101(6) Uiso 0.5 1 d . . P C -1
H60A H 0.5687 0.4500 0.5619 0.152 Uiso 0.5 1 calc R U P C -1
C163 C 0.5404(13) 0.5002(12) 0.5043(7) 0.058(7) Uiso 0.5 1 d D . P C -1
H163 H 0.5560 0.4595 0.4945 0.070 Uiso 0.5 1 calc R U P C -1
C162 C 0.454(2) 0.4935(15) 0.5315(9) 0.124(12) Uiso 0.5 1 d D . P C -1
H16D H 0.4379 0.4571 0.5272 0.187 Uiso 0.5 1 calc R U P C -1
H16E H 0.4094 0.5350 0.5210 0.187 Uiso 0.5 1 calc R U P C -1
H16F H 0.4595 0.4843 0.5636 0.187 Uiso 0.5 1 calc R U P C -1
C164 C 0.599(2) 0.5386(18) 0.4692(11) 0.203(19) Uiso 0.5 1 d D . P C -1
H16G H 0.5688 0.5858 0.4596 0.304 Uiso 0.5 1 calc R U P C -1
H16H H 0.6145 0.5219 0.4429 0.304 Uiso 0.5 1 calc R U P C -1
H16I H 0.6520 0.5327 0.4825 0.304 Uiso 0.5 1 calc R U P C -1


_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 O1 1.855(5) . ?
Fe1 O8 2.010(5) . ?
Fe1 O10 2.024(5) . ?
Fe1 O6 2.026(5) . ?
Fe1 O12 2.026(5) . ?
Fe1 O28 2.116(5) . ?
Fe2 O1 1.954(5) . ?
Fe2 O2 1.955(5) . ?
Fe2 O14 2.007(5) . ?
Fe2 O9 2.025(5) . ?
Fe2 O7 2.032(5) . ?
Fe2 O26 2.035(5) . ?
Fe2 Fe3 2.8280(18) . ?
Fe3 O2 1.898(5) . ?
Fe3 O1 1.929(5) . ?
Fe3 O11 2.025(5) . ?
Fe3 O27 2.066(5) . ?
Fe3 N2 2.162(6) . ?
Fe3 N1 2.176(6) . ?
Fe4 O2 1.855(5) . ?
Fe4 O15 1.998(6) . ?
Fe4 O16 2.020(5) . ?
Fe4 O3 2.037(5) . ?
Fe4 O5 2.085(5) . ?
Fe4 N3 2.178(6) . ?
Fe5 O4 1.948(5) . ?
Fe5 O3 1.963(5) . ?
Fe5 O17 1.979(5) . ?
Fe5 O29 1.999(5) . ?
Fe5 O18 2.014(5) . ?
Fe5 O5 2.076(5) . ?
Fe5 Fe7 2.9049(17) . ?
Fe6 O4 1.820(5) . ?
Fe6 O22 2.016(5) . ?
Fe6 O24 2.019(5) . ?
Fe6 O19 2.032(5) . ?
Fe6 O20 2.083(5) . ?
Fe6 O21 2.127(5) . ?
Fe6 C36 2.460(9) . ?
Fe7 O4 1.879(5) . ?
Fe7 O29 1.967(5) . ?
Fe7 O23 2.016(5) . ?
Fe7 O25 2.059(5) . ?
Fe7 N4 2.106(6) . ?
Fe7 N5 2.115(6) . ?
Fe8 O30 1.855(5) . ?
Fe8 O41 2.009(5) . ?
Fe8 O37 2.028(6) . ?
Fe8 O39 2.049(6) . ?
Fe8 O35 2.060(6) . ?
Fe8 O57 2.099(6) . ?
Fe9 O31 1.889(5) . ?
Fe9 O30 1.938(5) . ?
Fe9 O36 2.007(5) . ?
Fe9 O44 2.057(5) . ?
Fe9 N12 2.149(6) . ?
Fe9 N10 2.161(6) . ?
Fe9 Fe10 2.8205(18) . ?
Fe10 O30 1.956(5) . ?
Fe10 O31 1.961(5) . ?
Fe10 O40 1.996(5) . ?
Fe10 O45 1.998(6) . ?
Fe10 O43 2.034(5) . ?
Fe10 O38 2.034(6) . ?
Fe11 O31 1.840(5) . ?
Fe11 O46 2.000(6) . ?
Fe11 O32 2.020(5) . ?
Fe11 O47 2.049(6) . ?
Fe11 O34 2.091(5) . ?
Fe11 N11 2.196(7) . ?
Fe12 O33 1.948(5) . ?
Fe12 O48 1.975(6) . ?
Fe12 O32 1.978(5) . ?
Fe12 O51 1.988(5) . ?
Fe12 O58 2.004(6) . ?
Fe12 O34 2.067(5) . ?
Fe12 Fe14 2.9447(18) . ?
Fe13 O33 1.830(5) . ?
Fe13 O53 2.000(5) . ?
Fe13 O55 2.008(5) . ?
Fe13 O52 2.015(5) . ?
Fe13 O49 2.108(5) . ?
Fe13 O50 2.122(6) . ?
Fe13 C115 2.462(9) . ?
Fe14 O33 1.878(5) . ?
Fe14 O58 2.020(6) . ?
Fe14 O54 2.020(5) . ?
Fe14 O56 2.065(6) . ?
Fe14 N8 2.110(6) . ?
Fe14 N7 2.128(6) . ?
C1 O6 1.256(9) . ?
C1 O7 1.260(9) . ?
C1 C2 1.539(10) . ?
C2 C5 1.514(11) . ?
C2 C3 1.517(11) . ?
C2 C4 1.544(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O9 1.262(9) . ?
C6 O8 1.276(9) . ?
C6 C7 1.518(11) . ?
C7 C9 1.515(9) . ?
C7 C10 1.527(11) . ?
C7 C8 1.533(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O10 1.256(8) . ?
C11 O11 1.265(9) . ?
C11 C12 1.536(11) . ?
C12 C14 1.523(11) . ?
C12 C15 1.537(10) . ?
C12 C13 1.542(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O13 1.237(8) . ?
C16 O12 1.295(9) . ?
C16 C17 1.527(11) . ?
C17 C18 1.485(11) . ?
C17 C20 1.514(10) . ?
C17 C19 1.555(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O14 1.241(9) . ?
C21 O15 1.270(9) . ?
C21 C22 1.527(10) . ?
C22 C25 1.524(10) . ?
C22 C23 1.533(11) . ?
C22 C24 1.539(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O16 1.257(9) . ?
C26 O17 1.266(9) . ?
C26 C27 1.540(10) . ?
C27 C30 1.519(11) . ?
C27 C29 1.531(11) . ?
C27 C28 1.533(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O18 1.242(9) . ?
C31 O19 1.270(9) . ?
C31 C32 1.532(11) . ?
C32 C34 1.497(11) . ?
C32 C33 1.531(11) . ?
C32 C35 1.552(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O21 1.272(9) . ?
C36 O20 1.286(9) . ?
C36 C37 1.493(11) . ?
C37 C39 1.517(10) . ?
C37 C38 1.521(10) . ?
C37 C40 1.549(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O22 1.251(9) . ?
C41 O23 1.278(9) . ?
C41 C42 1.523(10) . ?
C42 C43 1.499(11) . ?
C42 C45 1.515(11) . ?
C42 C44 1.547(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O24 1.261(9) . ?
C46 O25 1.267(9) . ?
C46 C47 1.546(10) . ?
C47 C48 1.518(11) . ?
C47 C50 1.519(10) . ?
C47 C49 1.539(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O27 1.250(9) . ?
C51 O26 1.274(8) . ?
C51 C52 1.526(10) . ?
C52 C54 1.515(11) . ?
C52 C55 1.516(10) . ?
C52 C53 1.542(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O28 1.448(9) . ?
C56 C57 1.521(11) . ?
C56 C58 1.528(10) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N1 1.340(9) . ?
C59 C60 1.382(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(10) . ?
C62 H62 0.9500 . ?
C63 N1 1.349(8) . ?
C63 C64 1.488(10) . ?
C64 N2 1.284(8) . ?
C64 N6 1.364(8) . ?
C65 N4 1.304(9) . ?
C65 N6 1.332(9) . ?
C65 C72 1.490(10) . ?
C66 O5 1.393(8) . ?
C66 N2 1.460(9) . ?
C66 N4 1.476(8) . ?
C66 C67 1.528(10) . ?
C67 N3 1.331(9) . ?
C67 C68 1.398(9) . ?
C68 C69 1.364(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(10) . ?
C70 H70 0.9500 . ?
C71 N3 1.335(9) . ?
C71 H71 0.9500 . ?
C72 N5 1.340(9) . ?
C72 C73 1.379(10) . ?
C73 C74 1.378(10) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(10) . ?
C75 H75 0.9500 . ?
C76 N5 1.340(9) . ?
C76 H76 0.9500 . ?
C77 C79 1.396(13) . ?
C77 C79' 1.408(13) . ?
C77 O29 1.416(10) . ?
C77 C78 1.500(12) . ?
C77 H77 1.0000 . ?
C77 H77' 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79' H79D 0.9800 . ?
C79' H79E 0.9800 . ?
C79' H79F 0.9800 . ?
C80 O35 1.255(9) . ?
C80 O36 1.290(9) . ?
C80 C81 1.526(11) . ?
C81 C84 1.502(10) . ?
C81 C83 1.528(11) . ?
C81 C82 1.535(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O37 1.257(9) . ?
C85 O38 1.261(10) . ?
C85 C86 1.526(11) . ?
C86 C89 1.515(12) . ?
C86 C88 1.534(13) . ?
C86 C87 1.540(13) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 O40 1.258(10) . ?
C90 O39 1.262(10) . ?
C90 C91 1.528(12) . ?
C91 C92 1.506(13) . ?
C91 C94 1.513(13) . ?
C91 C93 1.547(13) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 O42 1.230(10) . ?
C95 O41 1.274(9) . ?
C95 C96 1.551(13) . ?
C96 C98 1.508(9) . ?
C96 C98' 1.510(9) . ?
C96 C99' 1.512(9) . ?
C96 C97 1.513(8) . ?
C96 C97' 1.542(10) . ?
C96 C99 1.549(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C97' H97D 0.9800 . ?
C97' H97E 0.9800 . ?
C97' H97F 0.9800 . ?
C98' H98D 0.9800 . ?
C98' H98E 0.9800 . ?
C98' H98F 0.9800 . ?
C99' H99D 0.9800 . ?
C99' H99E 0.9800 . ?
C99' H99F 0.9800 . ?
C100 O45 1.263(9) . ?
C100 O46 1.278(9) . ?
C100 C101 1.511(11) . ?
C101 C104 1.474(13) . ?
C101 C102 1.485(12) . ?
C101 C103 1.515(12) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 O48 1.255(9) . ?
C105 O47 1.255(9) . ?
C105 C106 1.542(11) . ?
C106 C109 1.510(11) . ?
C106 C107 1.516(12) . ?
C106 C108 1.537(13) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 O51 1.252(9) . ?
C110 O52 1.261(10) . ?
C110 C111 1.538(10) . ?
C111 C114 1.465(13) . ?
C111 C112 1.530(11) . ?
C111 C113 1.537(13) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 O50 1.270(10) . ?
C115 O49 1.276(10) . ?
C115 C116 1.532(11) . ?
C116 C117 1.456(13) . ?
C116 C118 1.486(11) . ?
C116 C119 1.495(14) . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 O53 1.251(9) . ?
C120 O54 1.285(9) . ?
C120 C121 1.499(10) . ?
C121 C123 1.515(11) . ?
C121 C122 1.527(11) . ?
C121 C124 1.549(10) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 O44 1.268(9) . ?
C125 O43 1.274(9) . ?
C125 C126 1.528(11) . ?
C126 C127 1.519(10) . ?
C126 C128 1.524(10) . ?
C126 C129 1.540(10) . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 O57 1.405(11) . ?
C130 C132 1.474(13) . ?
C130 C131 1.549(14) . ?
C130 H130 1.0000 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 O56 1.265(9) . ?
C133 O55 1.275(9) . ?
C133 C134 1.525(11) . ?
C134 C137 1.523(10) . ?
C134 C136 1.530(11) . ?
C134 C135 1.542(11) . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 O58 1.411(9) . ?
C138 C139 1.510(12) . ?
C138 C140 1.510(11) . ?
C138 H138 1.0000 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 N7 1.355(9) . ?
C141 C142 1.373(10) . ?
C141 H141 0.9500 . ?
C142 C143 1.389(10) . ?
C142 H142 0.9500 . ?
C143 C144 1.364(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.397(10) . ?
C144 H144 0.9500 . ?
C145 N7 1.348(9) . ?
C145 C146 1.473(10) . ?
C146 N8 1.312(9) . ?
C146 N9 1.315(9) . ?
C147 N10 1.295(9) . ?
C147 N9 1.361(9) . ?
C147 C154 1.490(10) . ?
C148 O34 1.370(8) . ?
C148 N8 1.479(8) . ?
C148 N10 1.485(9) . ?
C148 C149 1.559(10) . ?
C149 N11 1.342(9) . ?
C149 C150 1.383(10) . ?
C150 C151 1.380(10) . ?
C150 H150 0.9500 . ?
C151 C152 1.385(10) . ?
C151 H151 0.9500 . ?
C152 C153 1.378(10) . ?
C152 H152 0.9500 . ?
C153 N11 1.340(10) . ?
C153 H153 0.9500 . ?
C154 N12 1.354(9) . ?
C154 C155 1.378(10) . ?
C155 C156 1.379(9) . ?
C155 H155 0.9500 . ?
C156 C157 1.372(10) . ?
C156 H156 0.9500 . ?
C157 C158 1.380(10) . ?
C157 H157 0.9500 . ?
C158 N12 1.325(9) . ?
C158 H158 0.9500 . ?
C159 C160 1.456(19) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C160 O59 1.29(2) . ?
C160 C161 1.35(2) . ?
C160 H160 1.0000 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
O28 H28 1.0563 . ?
O57 H57 0.8999 . ?
O59 H59I 0.8400 . ?
O60 C163 1.38(2) . ?
O60 H60A 0.8400 . ?
C163 C162 1.52(2) . ?
C163 C164 1.53(2) . ?
C163 H163 1.0000 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O8 94.8(2) . . ?
O1 Fe1 O10 95.2(2) . . ?
O8 Fe1 O10 169.4(2) . . ?
O1 Fe1 O6 97.8(2) . . ?
O8 Fe1 O6 90.2(2) . . ?
O10 Fe1 O6 84.9(2) . . ?
O1 Fe1 O12 96.3(2) . . ?
O8 Fe1 O12 89.9(2) . . ?
O10 Fe1 O12 92.5(2) . . ?
O6 Fe1 O12 165.8(2) . . ?
O1 Fe1 O28 174.4(2) . . ?
O8 Fe1 O28 79.7(2) . . ?
O10 Fe1 O28 90.2(2) . . ?
O6 Fe1 O28 81.4(2) . . ?
O12 Fe1 O28 84.7(2) . . ?
O1 Fe2 O2 83.0(2) . . ?
O1 Fe2 O14 176.4(2) . . ?
O2 Fe2 O14 95.5(2) . . ?
O1 Fe2 O9 93.2(2) . . ?
O2 Fe2 O9 174.8(2) . . ?
O14 Fe2 O9 88.1(2) . . ?
O1 Fe2 O7 98.2(2) . . ?
O2 Fe2 O7 96.2(2) . . ?
O14 Fe2 O7 85.3(2) . . ?
O9 Fe2 O7 87.8(2) . . ?
O1 Fe2 O26 90.3(2) . . ?
O2 Fe2 O26 92.1(2) . . ?
O14 Fe2 O26 86.5(2) . . ?
O9 Fe2 O26 84.4(2) . . ?
O7 Fe2 O26 168.8(2) . . ?
O1 Fe2 Fe3 42.90(14) . . ?
O2 Fe2 Fe3 42.01(14) . . ?
O14 Fe2 Fe3 134.81(16) . . ?
O9 Fe2 Fe3 133.35(15) . . ?
O7 Fe2 Fe3 109.44(16) . . ?
O26 Fe2 Fe3 81.77(15) . . ?
O2 Fe3 O1 85.2(2) . . ?
O2 Fe3 O11 101.5(2) . . ?
O1 Fe3 O11 92.6(2) . . ?
O2 Fe3 O27 94.1(2) . . ?
O1 Fe3 O27 88.1(2) . . ?
O11 Fe3 O27 164.4(2) . . ?
O2 Fe3 N2 97.0(2) . . ?
O1 Fe3 N2 173.9(2) . . ?
O11 Fe3 N2 92.5(2) . . ?
O27 Fe3 N2 86.1(2) . . ?
O2 Fe3 N1 171.3(2) . . ?
O1 Fe3 N1 101.1(2) . . ?
O11 Fe3 N1 84.4(2) . . ?
O27 Fe3 N1 80.2(2) . . ?
N2 Fe3 N1 76.1(2) . . ?
O2 Fe3 Fe2 43.58(15) . . ?
O1 Fe3 Fe2 43.61(14) . . ?
O11 Fe3 Fe2 109.69(15) . . ?
O27 Fe3 Fe2 81.35(15) . . ?
N2 Fe3 Fe2 136.82(17) . . ?
N1 Fe3 Fe2 140.51(17) . . ?
O2 Fe4 O15 96.6(2) . . ?
O2 Fe4 O16 94.5(2) . . ?
O15 Fe4 O16 99.7(2) . . ?
O2 Fe4 O3 176.9(2) . . ?
O15 Fe4 O3 86.5(2) . . ?
O16 Fe4 O3 84.6(2) . . ?
O2 Fe4 O5 96.8(2) . . ?
O15 Fe4 O5 162.5(2) . . ?
O16 Fe4 O5 90.4(2) . . ?
O3 Fe4 O5 80.22(19) . . ?
O2 Fe4 N3 91.2(2) . . ?
O15 Fe4 N3 92.8(2) . . ?
O16 Fe4 N3 165.6(2) . . ?
O3 Fe4 N3 89.0(2) . . ?
O5 Fe4 N3 75.8(2) . . ?
O4 Fe5 O3 92.5(2) . . ?
O4 Fe5 O17 176.0(2) . . ?
O3 Fe5 O17 91.4(2) . . ?
O4 Fe5 O29 80.0(2) . . ?
O3 Fe5 O29 170.7(2) . . ?
O17 Fe5 O29 96.1(2) . . ?
O4 Fe5 O18 92.3(2) . . ?
O3 Fe5 O18 93.5(2) . . ?
O17 Fe5 O18 87.0(2) . . ?
O29 Fe5 O18 92.2(2) . . ?
O4 Fe5 O5 93.43(19) . . ?
O3 Fe5 O5 82.2(2) . . ?
O17 Fe5 O5 87.61(19) . . ?
O29 Fe5 O5 92.8(2) . . ?
O18 Fe5 O5 173.0(2) . . ?
O4 Fe5 Fe7 39.73(14) . . ?
O3 Fe5 Fe7 128.75(15) . . ?
O17 Fe5 Fe7 136.74(17) . . ?
O29 Fe5 Fe7 42.49(14) . . ?
O18 Fe5 Fe7 103.41(15) . . ?
O5 Fe5 Fe7 83.60(13) . . ?
O4 Fe6 O22 105.1(2) . . ?
O4 Fe6 O24 93.8(2) . . ?
O22 Fe6 O24 86.6(2) . . ?
O4 Fe6 O19 96.0(2) . . ?
O22 Fe6 O19 85.3(2) . . ?
O24 Fe6 O19 168.7(2) . . ?
O4 Fe6 O20 92.9(2) . . ?
O22 Fe6 O20 161.9(2) . . ?
O24 Fe6 O20 94.0(2) . . ?
O19 Fe6 O20 91.3(2) . . ?
O4 Fe6 O21 154.6(2) . . ?
O22 Fe6 O21 99.7(2) . . ?
O24 Fe6 O21 82.2(2) . . ?
O19 Fe6 O21 91.4(2) . . ?
O20 Fe6 O21 62.56(19) . . ?
O4 Fe6 C36 123.8(3) . . ?
O22 Fe6 C36 130.9(3) . . ?
O24 Fe6 C36 85.8(2) . . ?
O19 Fe6 C36 93.6(2) . . ?
O20 Fe6 C36 31.5(2) . . ?
O21 Fe6 C36 31.1(2) . . ?
O4 Fe7 O29 82.5(2) . . ?
O4 Fe7 O23 100.3(2) . . ?
O29 Fe7 O23 93.3(2) . . ?
O4 Fe7 O25 92.0(2) . . ?
O29 Fe7 O25 174.5(2) . . ?
O23 Fe7 O25 87.9(2) . . ?
O4 Fe7 N4 93.1(2) . . ?
O29 Fe7 N4 89.3(2) . . ?
O23 Fe7 N4 166.6(2) . . ?
O25 Fe7 N4 90.8(2) . . ?
O4 Fe7 N5 169.5(2) . . ?
O29 Fe7 N5 102.7(2) . . ?
O23 Fe7 N5 88.6(2) . . ?
O25 Fe7 N5 82.7(2) . . ?
N4 Fe7 N5 78.0(2) . . ?
O4 Fe7 Fe5 41.52(14) . . ?
O29 Fe7 Fe5 43.34(16) . . ?
O23 Fe7 Fe5 110.11(15) . . ?
O25 Fe7 Fe5 131.31(15) . . ?
N4 Fe7 Fe5 80.65(16) . . ?
N5 Fe7 Fe5 139.84(17) . . ?
O30 Fe8 O41 95.0(2) . . ?
O30 Fe8 O37 98.3(2) . . ?
O41 Fe8 O37 166.4(2) . . ?
O30 Fe8 O39 95.0(2) . . ?
O41 Fe8 O39 88.7(2) . . ?
O37 Fe8 O39 87.5(2) . . ?
O30 Fe8 O35 93.5(2) . . ?
O41 Fe8 O35 94.6(2) . . ?
O37 Fe8 O35 87.3(2) . . ?
O39 Fe8 O35 170.6(2) . . ?
O30 Fe8 O57 179.6(2) . . ?
O41 Fe8 O57 84.7(2) . . ?
O37 Fe8 O57 82.0(2) . . ?
O39 Fe8 O57 85.3(2) . . ?
O35 Fe8 O57 86.3(2) . . ?
O31 Fe9 O30 85.1(2) . . ?
O31 Fe9 O36 100.9(2) . . ?
O30 Fe9 O36 93.8(2) . . ?
O31 Fe9 O44 95.2(2) . . ?
O30 Fe9 O44 89.7(2) . . ?
O36 Fe9 O44 163.7(2) . . ?
O31 Fe9 N12 171.4(2) . . ?
O30 Fe9 N12 101.9(2) . . ?
O36 Fe9 N12 83.7(2) . . ?
O44 Fe9 N12 80.0(2) . . ?
O31 Fe9 N10 95.7(2) . . ?
O30 Fe9 N10 171.9(2) . . ?
O36 Fe9 N10 94.0(2) . . ?
O44 Fe9 N10 82.2(2) . . ?
N12 Fe9 N10 76.7(2) . . ?
O31 Fe9 Fe10 43.90(15) . . ?
O30 Fe9 Fe10 43.84(15) . . ?
O36 Fe9 Fe10 111.82(16) . . ?
O44 Fe9 Fe10 81.44(15) . . ?
N12 Fe9 Fe10 140.89(17) . . ?
N10 Fe9 Fe10 134.00(17) . . ?
O30 Fe10 O31 82.7(2) . . ?
O30 Fe10 O40 94.3(2) . . ?
O31 Fe10 O40 177.0(2) . . ?
O30 Fe10 O45 175.3(2) . . ?
O31 Fe10 O45 93.8(2) . . ?
O40 Fe10 O45 89.2(2) . . ?
O30 Fe10 O43 91.1(2) . . ?
O31 Fe10 O43 94.9(2) . . ?
O40 Fe10 O43 85.3(2) . . ?
O45 Fe10 O43 86.0(2) . . ?
O30 Fe10 O38 97.9(2) . . ?
O31 Fe10 O38 93.7(2) . . ?
O40 Fe10 O38 86.5(2) . . ?
O45 Fe10 O38 85.5(2) . . ?
O43 Fe10 O38 168.3(2) . . ?
O30 Fe10 Fe9 43.32(14) . . ?
O31 Fe10 Fe9 41.90(14) . . ?
O40 Fe10 Fe9 135.25(17) . . ?
O45 Fe10 Fe9 132.39(17) . . ?
O43 Fe10 Fe9 82.60(16) . . ?
O38 Fe10 Fe9 109.07(17) . . ?
O31 Fe11 O46 96.4(2) . . ?
O31 Fe11 O32 173.8(2) . . ?
O46 Fe11 O32 84.9(2) . . ?
O31 Fe11 O47 98.7(2) . . ?
O46 Fe11 O47 98.9(2) . . ?
O32 Fe11 O47 87.1(2) . . ?
O31 Fe11 O34 97.2(2) . . ?
O46 Fe11 O34 163.2(2) . . ?
O32 Fe11 O34 80.55(19) . . ?
O47 Fe11 O34 88.7(2) . . ?
O31 Fe11 N11 87.3(2) . . ?
O46 Fe11 N11 95.8(2) . . ?
O32 Fe11 N11 86.5(2) . . ?
O47 Fe11 N11 163.4(2) . . ?
O34 Fe11 N11 75.1(2) . . ?
O33 Fe12 O48 175.8(2) . . ?
O33 Fe12 O32 91.0(2) . . ?
O48 Fe12 O32 93.2(2) . . ?
O33 Fe12 O51 94.5(2) . . ?
O48 Fe12 O51 85.9(2) . . ?
O32 Fe12 O51 93.0(2) . . ?
O33 Fe12 O58 79.3(2) . . ?
O48 Fe12 O58 96.5(2) . . ?
O32 Fe12 O58 169.4(2) . . ?
O51 Fe12 O58 92.0(2) . . ?
O33 Fe12 O34 94.4(2) . . ?
O48 Fe12 O34 85.6(2) . . ?
O32 Fe12 O34 82.1(2) . . ?
O51 Fe12 O34 170.0(2) . . ?
O58 Fe12 O34 94.2(2) . . ?
O33 Fe12 Fe14 38.82(15) . . ?
O48 Fe12 Fe14 137.06(18) . . ?
O32 Fe12 Fe14 126.32(16) . . ?
O51 Fe12 Fe14 105.69(17) . . ?
O58 Fe12 Fe14 43.17(16) . . ?
O34 Fe12 Fe14 84.21(14) . . ?
O33 Fe13 O53 102.9(2) . . ?
O33 Fe13 O55 92.9(2) . . ?
O53 Fe13 O55 87.2(2) . . ?
O33 Fe13 O52 97.3(2) . . ?
O53 Fe13 O52 85.2(2) . . ?
O55 Fe13 O52 168.4(2) . . ?
O33 Fe13 O49 96.0(2) . . ?
O53 Fe13 O49 161.1(2) . . ?
O55 Fe13 O49 91.0(2) . . ?
O52 Fe13 O49 93.3(2) . . ?
O33 Fe13 O50 157.8(2) . . ?
O53 Fe13 O50 98.9(2) . . ?
O55 Fe13 O50 83.8(2) . . ?
O52 Fe13 O50 88.7(2) . . ?
O49 Fe13 O50 62.2(2) . . ?
O33 Fe13 C115 126.9(3) . . ?
O53 Fe13 C115 129.9(3) . . ?
O55 Fe13 C115 85.7(2) . . ?
O52 Fe13 C115 92.4(2) . . ?
O49 Fe13 C115 31.2(2) . . ?
O50 Fe13 C115 31.1(2) . . ?
O33 Fe14 O58 80.6(2) . . ?
O33 Fe14 O54 101.5(2) . . ?
O58 Fe14 O54 94.3(2) . . ?
O33 Fe14 O56 91.4(2) . . ?
O58 Fe14 O56 171.9(2) . . ?
O54 Fe14 O56 87.0(2) . . ?
O33 Fe14 N8 94.3(2) . . ?
O58 Fe14 N8 87.2(2) . . ?
O54 Fe14 N8 164.2(2) . . ?
O56 Fe14 N8 93.7(2) . . ?
O33 Fe14 N7 171.3(2) . . ?
O58 Fe14 N7 100.1(2) . . ?
O54 Fe14 N7 87.1(2) . . ?
O56 Fe14 N7 87.9(2) . . ?
N8 Fe14 N7 77.1(2) . . ?
O33 Fe14 Fe12 40.57(15) . . ?
O58 Fe14 Fe12 42.76(16) . . ?
O54 Fe14 Fe12 112.07(16) . . ?
O56 Fe14 Fe12 129.56(16) . . ?
N8 Fe14 Fe12 79.43(17) . . ?
N7 Fe14 Fe12 136.77(18) . . ?
O6 C1 O7 124.8(7) . . ?
O6 C1 C2 117.0(7) . . ?
O7 C1 C2 118.2(8) . . ?
C5 C2 C3 110.4(7) . . ?
C5 C2 C1 111.0(7) . . ?
C3 C2 C1 111.2(8) . . ?
C5 C2 C4 109.4(8) . . ?
C3 C2 C4 111.7(8) . . ?
C1 C2 C4 102.9(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O8 124.0(8) . . ?
O9 C6 C7 119.3(7) . . ?
O8 C6 C7 116.8(7) . . ?
C9 C7 C6 108.1(7) . . ?
C9 C7 C10 110.1(7) . . ?
C6 C7 C10 110.7(7) . . ?
C9 C7 C8 109.4(7) . . ?
C6 C7 C8 107.5(7) . . ?
C10 C7 C8 110.7(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O11 126.1(8) . . ?
O10 C11 C12 116.8(7) . . ?
O11 C11 C12 116.9(7) . . ?
C14 C12 C11 107.1(7) . . ?
C14 C12 C15 111.5(7) . . ?
C11 C12 C15 108.1(7) . . ?
C14 C12 C13 109.6(7) . . ?
C11 C12 C13 111.6(7) . . ?
C15 C12 C13 108.8(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C16 O12 123.3(8) . . ?
O13 C16 C17 119.7(8) . . ?
O12 C16 C17 116.8(7) . . ?
C18 C17 C20 111.5(8) . . ?
C18 C17 C16 112.7(7) . . ?
C20 C17 C16 111.1(7) . . ?
C18 C17 C19 109.6(7) . . ?
C20 C17 C19 107.1(8) . . ?
C16 C17 C19 104.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 O15 125.7(8) . . ?
O14 C21 C22 118.0(7) . . ?
O15 C21 C22 116.2(7) . . ?
C25 C22 C21 112.4(6) . . ?
C25 C22 C23 109.3(7) . . ?
C21 C22 C23 109.3(7) . . ?
C25 C22 C24 110.8(7) . . ?
C21 C22 C24 105.9(7) . . ?
C23 C22 C24 109.0(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C26 O17 124.4(7) . . ?
O16 C26 C27 117.7(7) . . ?
O17 C26 C27 117.9(8) . . ?
C30 C27 C29 110.6(7) . . ?
C30 C27 C28 111.7(8) . . ?
C29 C27 C28 110.4(7) . . ?
C30 C27 C26 111.2(7) . . ?
C29 C27 C26 104.9(7) . . ?
C28 C27 C26 107.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C31 O19 125.2(8) . . ?
O18 C31 C32 118.2(8) . . ?
O19 C31 C32 116.6(8) . . ?
C34 C32 C33 111.6(7) . . ?
C34 C32 C31 110.0(7) . . ?
C33 C32 C31 109.5(7) . . ?
C34 C32 C35 108.3(8) . . ?
C33 C32 C35 108.9(8) . . ?
C31 C32 C35 108.4(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O21 C36 O20 117.4(8) . . ?
O21 C36 C37 122.0(7) . . ?
O20 C36 C37 120.6(8) . . ?
O21 C36 Fe6 59.9(4) . . ?
O20 C36 Fe6 57.9(4) . . ?
C37 C36 Fe6 173.4(6) . . ?
C36 C37 C39 112.4(7) . . ?
C36 C37 C38 111.0(7) . . ?
C39 C37 C38 111.2(7) . . ?
C36 C37 C40 104.6(7) . . ?
C39 C37 C40 108.9(7) . . ?
C38 C37 C40 108.4(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O22 C41 O23 123.8(8) . . ?
O22 C41 C42 120.5(8) . . ?
O23 C41 C42 115.7(7) . . ?
C43 C42 C45 112.0(8) . . ?
C43 C42 C41 111.8(7) . . ?
C45 C42 C41 112.2(7) . . ?
C43 C42 C44 109.1(7) . . ?
C45 C42 C44 106.7(8) . . ?
C41 C42 C44 104.6(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O24 C46 O25 124.3(7) . . ?
O24 C46 C47 117.8(7) . . ?
O25 C46 C47 117.7(7) . . ?
C48 C47 C50 110.9(7) . . ?
C48 C47 C49 110.1(7) . . ?
C50 C47 C49 109.8(7) . . ?
C48 C47 C46 111.2(7) . . ?
C50 C47 C46 110.2(7) . . ?
C49 C47 C46 104.4(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O27 C51 O26 124.1(8) . . ?
O27 C51 C52 120.4(7) . . ?
O26 C51 C52 115.4(7) . . ?
C54 C52 C55 110.3(7) . . ?
C54 C52 C51 111.2(7) . . ?
C55 C52 C51 110.7(7) . . ?
C54 C52 C53 110.0(7) . . ?
C55 C52 C53 109.9(7) . . ?
C51 C52 C53 104.6(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C56 C57 110.3(7) . . ?
O28 C56 C58 107.2(7) . . ?
C57 C56 C58 112.3(7) . . ?
O28 C56 H56 109.0 . . ?
C57 C56 H56 109.0 . . ?
C58 C56 H56 109.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 C60 121.2(7) . . ?
N1 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C59 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 118.7(8) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C63 C62 C61 118.7(8) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
N1 C63 C62 122.3(7) . . ?
N1 C63 C64 115.5(7) . . ?
C62 C63 C64 122.1(7) . . ?
N2 C64 N6 128.5(7) . . ?
N2 C64 C63 117.9(7) . . ?
N6 C64 C63 113.4(6) . . ?
N4 C65 N6 127.2(7) . . ?
N4 C65 C72 116.2(7) . . ?
N6 C65 C72 116.5(7) . . ?
O5 C66 N2 110.1(6) . . ?
O5 C66 N4 108.8(6) . . ?
N2 C66 N4 112.0(6) . . ?
O5 C66 C67 109.1(6) . . ?
N2 C66 C67 107.2(6) . . ?
N4 C66 C67 109.6(6) . . ?
N3 C67 C68 120.9(7) . . ?
N3 C67 C66 115.9(6) . . ?
C68 C67 C66 122.9(7) . . ?
C69 C68 C67 119.2(7) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 120.1(7) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 117.9(8) . . ?
C69 C70 H70 121.0 . . ?
C71 C70 H70 121.0 . . ?
N3 C71 C70 122.3(8) . . ?
N3 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
N5 C72 C73 121.6(7) . . ?
N5 C72 C65 115.8(7) . . ?
C73 C72 C65 122.6(7) . . ?
C74 C73 C72 118.8(8) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C73 C74 C75 119.5(8) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C76 C75 C74 118.7(8) . . ?
C76 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
N5 C76 C75 122.0(8) . . ?
N5 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C79 C77 O29 121.9(12) . . ?
C79' C77 O29 114.4(11) . . ?
C79 C77 C78 116.5(10) . . ?
C79' C77 C78 128.2(13) . . ?
O29 C77 C78 111.6(8) . . ?
C79 C77 H77 100.6 . . ?
O29 C77 H77 100.6 . . ?
C78 C77 H77 100.6 . . ?
C79' C77 H77' 98.1 . . ?
O29 C77 H77' 98.1 . . ?
C78 C77 H77' 98.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C79' H79D 109.5 . . ?
C77 C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C77 C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
O35 C80 O36 124.5(8) . . ?
O35 C80 C81 120.2(8) . . ?
O36 C80 C81 115.2(7) . . ?
C84 C81 C80 111.0(7) . . ?
C84 C81 C83 111.8(8) . . ?
C80 C81 C83 107.2(7) . . ?
C84 C81 C82 108.3(7) . . ?
C80 C81 C82 110.0(7) . . ?
C83 C81 C82 108.5(7) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O37 C85 O38 124.4(8) . . ?
O37 C85 C86 117.7(9) . . ?
O38 C85 C86 117.8(8) . . ?
C89 C86 C85 111.5(8) . . ?
C89 C86 C88 110.0(9) . . ?
C85 C86 C88 105.4(8) . . ?
C89 C86 C87 110.1(8) . . ?
C85 C86 C87 109.6(8) . . ?
C88 C86 C87 110.2(9) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O40 C90 O39 125.5(9) . . ?
O40 C90 C91 117.6(9) . . ?
O39 C90 C91 116.9(9) . . ?
C92 C91 C94 111.9(10) . . ?
C92 C91 C90 110.7(8) . . ?
C94 C91 C90 110.2(9) . . ?
C92 C91 C93 108.5(10) . . ?
C94 C91 C93 109.0(9) . . ?
C90 C91 C93 106.4(9) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O42 C95 O41 126.1(9) . . ?
O42 C95 C96 119.5(8) . . ?
O41 C95 C96 114.2(8) . . ?
C98' C96 C99' 131(2) . . ?
C98 C96 C97 112.8(11) . . ?
C98' C96 C97' 103.7(17) . . ?
C99' C96 C97' 99.2(16) . . ?
C98 C96 C99 103.8(12) . . ?
C97 C96 C99 102.4(10) . . ?
C98 C96 C95 114.9(9) . . ?
C98' C96 C95 114.5(14) . . ?
C99' C96 C95 106.7(14) . . ?
C97 C96 C95 114.9(9) . . ?
C97' C96 C95 93.8(12) . . ?
C99 C96 C95 106.4(9) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C97' H97D 109.5 . . ?
C96 C97' H97E 109.5 . . ?
H97D C97' H97E 109.5 . . ?
C96 C97' H97F 109.5 . . ?
H97D C97' H97F 109.5 . . ?
H97E C97' H97F 109.5 . . ?
C96 C98' H98D 109.5 . . ?
C96 C98' H98E 109.5 . . ?
H98D C98' H98E 109.5 . . ?
C96 C98' H98F 109.5 . . ?
H98D C98' H98F 109.5 . . ?
H98E C98' H98F 109.5 . . ?
C96 C99' H99D 109.5 . . ?
C96 C99' H99E 109.5 . . ?
H99D C99' H99E 109.5 . . ?
C96 C99' H99F 109.5 . . ?
H99D C99' H99F 109.5 . . ?
H99E C99' H99F 109.5 . . ?
O45 C100 O46 122.7(8) . . ?
O45 C100 C101 117.4(8) . . ?
O46 C100 C101 119.8(8) . . ?
C104 C101 C102 111.7(10) . . ?
C104 C101 C100 108.0(8) . . ?
C102 C101 C100 110.6(8) . . ?
C104 C101 C103 108.6(10) . . ?
C102 C101 C103 108.7(9) . . ?
C100 C101 C103 109.2(8) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O48 C105 O47 125.3(9) . . ?
O48 C105 C106 115.7(8) . . ?
O47 C105 C106 119.0(8) . . ?
C109 C106 C107 110.6(9) . . ?
C109 C106 C108 109.2(8) . . ?
C107 C106 C108 111.1(9) . . ?
C109 C106 C105 111.9(8) . . ?
C107 C106 C105 104.5(7) . . ?
C108 C106 C105 109.5(8) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C108 H10P 109.5 . . ?
C106 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C106 C109 H10S 109.5 . . ?
C106 C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
C106 C109 H10U 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
O51 C110 O52 126.2(8) . . ?
O51 C110 C111 114.8(8) . . ?
O52 C110 C111 119.1(8) . . ?
C114 C111 C112 111.6(9) . . ?
C114 C111 C113 111.0(9) . . ?
C112 C111 C113 106.2(8) . . ?
C114 C111 C110 111.0(8) . . ?
C112 C111 C110 107.7(7) . . ?
C113 C111 C110 109.1(7) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O50 C115 O49 118.3(8) . . ?
O50 C115 C116 120.5(9) . . ?
O49 C115 C116 121.1(9) . . ?
O50 C115 Fe13 59.5(5) . . ?
O49 C115 Fe13 58.9(4) . . ?
C116 C115 Fe13 173.5(6) . . ?
C117 C116 C118 111.2(9) . . ?
C117 C116 C119 110.4(10) . . ?
C118 C116 C119 107.9(9) . . ?
C117 C116 C115 111.4(9) . . ?
C118 C116 C115 107.5(8) . . ?
C119 C116 C115 108.4(9) . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C116 C118 H11M 109.5 . . ?
C116 C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C116 C118 H11O 109.5 . . ?
H11M C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C116 C119 H11P 109.5 . . ?
C116 C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C116 C119 H11R 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
O53 C120 O54 123.5(8) . . ?
O53 C120 C121 119.4(8) . . ?
O54 C120 C121 117.0(8) . . ?
C120 C121 C123 109.3(7) . . ?
C120 C121 C122 111.0(7) . . ?
C123 C121 C122 110.8(7) . . ?
C120 C121 C124 108.6(6) . . ?
C123 C121 C124 109.0(7) . . ?
C122 C121 C124 108.0(7) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
O44 C125 O43 124.8(8) . . ?
O44 C125 C126 117.0(7) . . ?
O43 C125 C126 118.1(7) . . ?
C127 C126 C128 110.6(7) . . ?
C127 C126 C125 111.7(6) . . ?
C128 C126 C125 110.4(7) . . ?
C127 C126 C129 109.0(7) . . ?
C128 C126 C129 111.1(6) . . ?
C125 C126 C129 103.8(6) . . ?
C126 C127 H12J 109.5 . . ?
C126 C127 H12K 109.5 . . ?
H12J C127 H12K 109.5 . . ?
C126 C127 H12L 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
C126 C128 H12M 109.5 . . ?
C126 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C126 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C126 C129 H12P 109.5 . . ?
C126 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C126 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
O57 C130 C132 110.9(10) . . ?
O57 C130 C131 107.9(9) . . ?
C132 C130 C131 111.4(10) . . ?
O57 C130 H130 108.9 . . ?
C132 C130 H130 108.9 . . ?
C131 C130 H130 108.9 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C130 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C130 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O56 C133 O55 123.4(8) . . ?
O56 C133 C134 119.2(8) . . ?
O55 C133 C134 117.3(8) . . ?
C137 C134 C133 109.6(7) . . ?
C137 C134 C136 110.4(7) . . ?
C133 C134 C136 106.1(7) . . ?
C137 C134 C135 111.2(7) . . ?
C133 C134 C135 110.3(7) . . ?
C136 C134 C135 109.1(8) . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C134 C137 H13P 109.5 . . ?
C134 C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
C134 C137 H13R 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
O58 C138 C139 111.1(7) . . ?
O58 C138 C140 111.7(8) . . ?
C139 C138 C140 111.5(9) . . ?
O58 C138 H138 107.4 . . ?
C139 C138 H138 107.4 . . ?
C140 C138 H138 107.4 . . ?
C138 C139 H13S 109.5 . . ?
C138 C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C138 C139 H13U 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
C138 C140 H14D 109.5 . . ?
C138 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C138 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
N7 C141 C142 121.2(8) . . ?
N7 C141 H141 119.4 . . ?
C142 C141 H141 119.4 . . ?
C141 C142 C143 120.3(8) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 118.0(8) . . ?
C144 C143 H143 121.0 . . ?
C142 C143 H143 121.0 . . ?
C143 C144 C145 120.4(7) . . ?
C143 C144 H144 119.8 . . ?
C145 C144 H144 119.8 . . ?
N7 C145 C144 120.8(7) . . ?
N7 C145 C146 116.1(7) . . ?
C144 C145 C146 123.1(7) . . ?
N8 C146 N9 127.8(7) . . ?
N8 C146 C145 116.0(7) . . ?
N9 C146 C145 116.1(7) . . ?
N10 C147 N9 128.0(7) . . ?
N10 C147 C154 117.2(7) . . ?
N9 C147 C154 114.8(7) . . ?
O34 C148 N8 111.6(6) . . ?
O34 C148 N10 108.4(6) . . ?
N8 C148 N10 112.3(6) . . ?
O34 C148 C149 109.4(6) . . ?
N8 C148 C149 108.0(6) . . ?
N10 C148 C149 107.1(5) . . ?
N11 C149 C150 122.1(7) . . ?
N11 C149 C148 114.8(7) . . ?
C150 C149 C148 123.1(7) . . ?
C151 C150 C149 119.1(8) . . ?
C151 C150 H150 120.4 . . ?
C149 C150 H150 120.4 . . ?
C150 C151 C152 118.6(8) . . ?
C150 C151 H151 120.7 . . ?
C152 C151 H151 120.7 . . ?
C153 C152 C151 119.3(8) . . ?
C153 C152 H152 120.3 . . ?
C151 C152 H152 120.3 . . ?
N11 C153 C152 122.1(8) . . ?
N11 C153 H153 118.9 . . ?
C152 C153 H153 118.9 . . ?
N12 C154 C155 122.1(7) . . ?
N12 C154 C147 115.9(7) . . ?
C155 C154 C147 122.0(7) . . ?
C154 C155 C156 119.2(7) . . ?
C154 C155 H155 120.4 . . ?
C156 C155 H155 120.4 . . ?
C157 C156 C155 118.6(8) . . ?
C157 C156 H156 120.7 . . ?
C155 C156 H156 120.7 . . ?
C156 C157 C158 119.3(7) . . ?
C156 C157 H157 120.3 . . ?
C158 C157 H157 120.3 . . ?
N12 C158 C157 122.8(7) . . ?
N12 C158 H158 118.6 . . ?
C157 C158 H158 118.6 . . ?
C160 C159 H15D 109.5 . . ?
C160 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C160 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
O59 C160 C161 133(2) . . ?
O59 C160 C159 115(2) . . ?
C161 C160 C159 111.6(19) . . ?
O59 C160 H160 92.2 . . ?
C161 C160 H160 92.2 . . ?
C159 C160 H160 92.2 . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C59 N1 C63 118.9(7) . . ?
C59 N1 Fe3 126.7(5) . . ?
C63 N1 Fe3 114.4(5) . . ?
C64 N2 C66 117.3(6) . . ?
C64 N2 Fe3 116.0(5) . . ?
C66 N2 Fe3 125.6(5) . . ?
C67 N3 C71 119.5(7) . . ?
C67 N3 Fe4 114.0(5) . . ?
C71 N3 Fe4 126.5(5) . . ?
C65 N4 C66 118.6(6) . . ?
C65 N4 Fe7 114.8(5) . . ?
C66 N4 Fe7 126.5(5) . . ?
C76 N5 C72 119.4(7) . . ?
C76 N5 Fe7 126.6(5) . . ?
C72 N5 Fe7 112.6(5) . . ?
C65 N6 C64 112.3(6) . . ?
C145 N7 C141 119.1(7) . . ?
C145 N7 Fe14 114.1(5) . . ?
C141 N7 Fe14 126.7(5) . . ?
C146 N8 C148 118.9(6) . . ?
C146 N8 Fe14 116.3(5) . . ?
C148 N8 Fe14 124.6(5) . . ?
C146 N9 C147 113.6(7) . . ?
C147 N10 C148 118.2(6) . . ?
C147 N10 Fe9 115.6(5) . . ?
C148 N10 Fe9 126.0(5) . . ?
C153 N11 C149 118.6(7) . . ?
C153 N11 Fe11 126.9(6) . . ?
C149 N11 Fe11 114.3(5) . . ?
C158 N12 C154 118.0(7) . . ?
C158 N12 Fe9 127.5(5) . . ?
C154 N12 Fe9 114.5(5) . . ?
Fe1 O1 Fe3 131.4(3) . . ?
Fe1 O1 Fe2 118.5(2) . . ?
Fe3 O1 Fe2 93.5(2) . . ?
Fe4 O2 Fe3 132.3(3) . . ?
Fe4 O2 Fe2 131.6(3) . . ?
Fe3 O2 Fe2 94.4(2) . . ?
Fe5 O3 Fe4 99.3(2) . . ?
Fe6 O4 Fe7 117.5(2) . . ?
Fe6 O4 Fe5 131.2(3) . . ?
Fe7 O4 Fe5 98.7(2) . . ?
C66 O5 Fe5 127.3(4) . . ?
C66 O5 Fe4 114.4(4) . . ?
Fe5 O5 Fe4 94.3(2) . . ?
C1 O6 Fe1 125.7(5) . . ?
C1 O7 Fe2 133.1(5) . . ?
C6 O8 Fe1 133.9(5) . . ?
C6 O9 Fe2 128.9(6) . . ?
C11 O10 Fe1 128.2(5) . . ?
C11 O11 Fe3 128.9(5) . . ?
C16 O12 Fe1 132.1(5) . . ?
C21 O14 Fe2 134.7(6) . . ?
C21 O15 Fe4 134.6(5) . . ?
C26 O16 Fe4 130.1(5) . . ?
C26 O17 Fe5 128.1(5) . . ?
C31 O18 Fe5 134.9(5) . . ?
C31 O19 Fe6 130.4(5) . . ?
C36 O20 Fe6 90.6(5) . . ?
C36 O21 Fe6 89.0(5) . . ?
C41 O22 Fe6 130.6(5) . . ?
C41 O23 Fe7 128.4(6) . . ?
C46 O24 Fe6 126.1(5) . . ?
C46 O25 Fe7 133.7(5) . . ?
C51 O26 Fe2 124.7(5) . . ?
C51 O27 Fe3 124.9(5) . . ?
C56 O28 Fe1 130.9(5) . . ?
C56 O28 H28 92.2 . . ?
Fe1 O28 H28 107.4 . . ?
C77 O29 Fe7 133.4(6) . . ?
C77 O29 Fe5 130.6(6) . . ?
Fe7 O29 Fe5 94.2(2) . . ?
Fe8 O30 Fe9 132.4(3) . . ?
Fe8 O30 Fe10 119.0(3) . . ?
Fe9 O30 Fe10 92.8(2) . . ?
Fe11 O31 Fe9 133.3(3) . . ?
Fe11 O31 Fe10 131.8(3) . . ?
Fe9 O31 Fe10 94.2(2) . . ?
Fe12 O32 Fe11 99.1(2) . . ?
Fe13 O33 Fe14 119.1(3) . . ?
Fe13 O33 Fe12 128.2(3) . . ?
Fe14 O33 Fe12 100.6(2) . . ?
C148 O34 Fe12 125.7(4) . . ?
C148 O34 Fe11 115.8(4) . . ?
Fe12 O34 Fe11 94.1(2) . . ?
C80 O35 Fe8 131.9(6) . . ?
C80 O36 Fe9 127.9(5) . . ?
C85 O37 Fe8 129.1(6) . . ?
C85 O38 Fe10 133.9(6) . . ?
C90 O39 Fe8 133.3(6) . . ?
C90 O40 Fe10 129.7(6) . . ?
C95 O41 Fe8 133.8(6) . . ?
C125 O43 Fe10 124.3(5) . . ?
C125 O44 Fe9 124.9(5) . . ?
C100 O45 Fe10 133.3(6) . . ?
C100 O46 Fe11 135.1(6) . . ?
C105 O47 Fe11 128.2(6) . . ?
C105 O48 Fe12 129.0(6) . . ?
C115 O49 Fe13 89.9(5) . . ?
C115 O50 Fe13 89.4(5) . . ?
C110 O51 Fe12 133.2(6) . . ?
C110 O52 Fe13 130.5(5) . . ?
C120 O53 Fe13 133.7(5) . . ?
C120 O54 Fe14 128.8(5) . . ?
C133 O55 Fe13 128.4(5) . . ?
C133 O56 Fe14 134.0(6) . . ?
C130 O57 Fe8 132.8(6) . . ?
C130 O57 H57 118.1 . . ?
Fe8 O57 H57 96.2 . . ?
C138 O58 Fe12 125.3(5) . . ?
C138 O58 Fe14 139.7(5) . . ?
Fe12 O58 Fe14 94.1(2) . . ?
C160 O59 H59I 109.5 . . ?
C163 O60 H60A 109.5 . . ?
O60 C163 C162 98(2) . . ?
O60 C163 C164 98(2) . . ?
C162 C163 C164 154(3) . . ?
O60 C163 H163 99.0 . . ?
C162 C163 H163 99.0 . . ?
C164 C163 H163 99.0 . . ?
C163 C162 H16D 109.5 . . ?
C163 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C163 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-2

