# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1522892'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C54 H75 Fe N9), 8(Cl O4)'
_chemical_formula_sum            'C216 H300 Cl8 Fe4 N36 O32'
_chemical_formula_weight         4419.92
_chemical_absolute_configuration rmad

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P2(1)3  '
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

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

_cell_length_a                   18.0504(9)
_cell_length_b                   18.0504(9)
_cell_length_c                   18.0504(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5881.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3943
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      16.71

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8814
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39376
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.61
_reflns_number_total             4557
_reflns_number_gt                2713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1908P)²+0.3133P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     223
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2918
_refine_ls_wR_factor_gt          0.2464
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.02326(11) 0.52326(11) 0.97674(11) 0.0722(8) Uiso 1 3 d SDU . .
O3 O 0.0695(4) 0.5695(4) 0.9305(4) 0.161(8) Uiso 0.226(5) 1 d PDU A 3
O4 O 0.0431(9) 0.5380(9) 1.0511(6) 0.176(7) Uiso 0.679(15) 1 d PDU A 3
O3' O -0.0227(5) 0.4773(5) 1.0227(5) 0.126(10) Uiso 0.107(5) 1 d PDU A 4
O4' O -0.0034(16) 0.5971(9) 0.981(2) 0.192(12) Uiso 0.321(15) 1 d PDU A 4
Cl1 Cl 0.51339(17) 0.48661(17) 0.98661(17) 0.1117(14) Uiso 1 3 d SDU . .
O1 O 0.5552(6) 0.5163(8) 1.0471(7) 0.147(6) Uiso 0.64(2) 1 d PDU B 1
O2 O 0.5584(5) 0.4416(5) 0.9416(5) 0.158(8) Uiso 0.214(7) 1 d PDU B 1
O1' O 0.5544(13) 0.5332(8) 0.9387(12) 0.152(9) Uiso 0.36(2) 1 d PDU B 2
O2' O 0.4671(5) 0.5329(5) 1.0329(5) 0.154(11) Uiso 0.120(7) 1 d PDU B 2
C1 C 0.2947(4) 0.3042(4) 0.9119(4) 0.0565(16) Uani 1 1 d . . .
C2 C 0.1838(5) 0.3470(5) 0.9011(6) 0.085(2) Uani 1 1 d . . .
H2A H 0.1405 0.3764 0.9066 0.102 Uiso 1 1 calc R . .
C3 C 0.1915(5) 0.2845(5) 0.8572(5) 0.085(2) Uani 1 1 d . . .
H3A H 0.1545 0.2642 0.8258 0.102 Uiso 1 1 calc R . .
C4 C 0.3708(4) 0.2864(4) 0.9340(4) 0.0556(16) Uani 1 1 d . . .
H4B H 0.3979 0.3179 0.9663 0.067 Uiso 1 1 calc R . .
C5 C 0.4751(4) 0.2062(4) 0.9317(4) 0.0609(16) Uani 1 1 d . . .
H5A H 0.4726 0.1532 0.9477 0.073 Uiso 1 1 calc R . .
C6 C 0.5250(3) 0.2094(4) 0.8642(4) 0.0574(15) Uani 1 1 d . . .
C7 C 0.5695(4) 0.1509(4) 0.8460(5) 0.070(2) Uani 1 1 d . . .
H7A H 0.5666 0.1066 0.8743 0.084 Uiso 1 1 calc R . .
C8 C 0.6182(4) 0.1549(5) 0.7877(6) 0.088(3) Uani 1 1 d . . .
H8A H 0.6490 0.1139 0.7757 0.106 Uiso 1 1 calc R . .
C9 C 0.6217(5) 0.2191(6) 0.7468(5) 0.094(3) Uani 1 1 d . . .
H9A H 0.6546 0.2220 0.7058 0.113 Uiso 1 1 calc R . .
C10 C 0.5790(5) 0.2779(6) 0.7640(6) 0.089(3) Uani 1 1 d . . .
H10A H 0.5826 0.3223 0.7360 0.107 Uiso 1 1 calc R . .
C11 C 0.5300(4) 0.2732(4) 0.8227(4) 0.0648(17) Uani 1 1 d . . .
H11A H 0.4995 0.3144 0.8345 0.078 Uiso 1 1 calc R . .
C12 C 0.5085(4) 0.2491(5) 0.9946(4) 0.074(2) Uani 1 1 d . . .
H12A H 0.5583 0.2301 1.0050 0.112 Uiso 1 1 calc R . .
H12B H 0.4774 0.2437 1.0388 0.112 Uiso 1 1 calc R . .
H12C H 0.5117 0.3016 0.9811 0.112 Uiso 1 1 calc R . .
C13 C 0.2671(7) 0.4208(5) 0.9839(7) 0.111(3) Uani 1 1 d DU . .
H13A H 0.3147 0.4108 1.0093 0.134 Uiso 1 1 calc R . .
H13B H 0.2281 0.4250 1.0223 0.134 Uiso 1 1 calc R . .
C14 C 0.2729(8) 0.4932(5) 0.9431(8) 0.139(3) Uani 1 1 d DU . .
H14A H 0.3169 0.4925 0.9105 0.166 Uiso 1 1 calc R . .
H14B H 0.2284 0.5003 0.9118 0.166 Uiso 1 1 calc R . .
C15 C 0.2793(11) 0.5558(6) 0.9973(10) 0.173(4) Uani 1 1 d DU . .
H15A H 0.2381 0.5518 1.0334 0.208 Uiso 1 1 calc R . .
H15B H 0.3262 0.5500 1.0251 0.208 Uiso 1 1 calc R . .
C16 C 0.2778(13) 0.6299(6) 0.9649(11) 0.202(5) Uani 1 1 d DU . .
H16A H 0.2303 0.6379 0.9386 0.242 Uiso 1 1 calc R . .
H16B H 0.3187 0.6353 0.9287 0.242 Uiso 1 1 calc R . .
C17 C 0.2867(14) 0.6887(9) 1.0286(12) 0.224(6) Uani 1 1 d DU . .
H17A H 0.2379 0.6993 1.0512 0.269 Uiso 1 1 calc R . .
H17B H 0.3199 0.6691 1.0677 0.269 Uiso 1 1 calc R . .
C18 C 0.3184(14) 0.7572(11) 0.9967(15) 0.276(9) Uani 1 1 d DU . .
H18A H 0.2845 0.7982 0.9959 0.413 Uiso 1 1 d R . .
H18B H 0.3414 0.7501 0.9495 0.413 Uiso 1 1 d R . .
H18C H 0.3575 0.7714 1.0298 0.413 Uiso 1 1 d R . .
Fe1 Fe 0.32789(4) 0.17211(4) 0.82789(4) 0.0464(4) Uani 1 3 d S . .
N1 N 0.2596(3) 0.2577(3) 0.8667(3) 0.0587(14) Uani 1 1 d . . .
N2 N 0.2494(4) 0.3580(3) 0.9345(4) 0.0728(17) Uani 1 1 d . . .
N3 N 0.3990(3) 0.2284(3) 0.9090(3) 0.0504(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 O4 1.415(9) . ?
Cl2 O4 1.415(9) 8_656 ?
Cl2 O4 1.415(9) 11_466 ?
Cl2 O4' 1.418(11) 11_466 ?
Cl2 O4' 1.418(11) 8_656 ?
Cl2 O4' 1.418(11) . ?
Cl2 O3' 1.437(15) . ?
Cl2 O3 1.445(14) . ?
Cl1 O2 1.408(14) . ?
Cl1 O1' 1.416(10) 7_665 ?
Cl1 O1' 1.416(10) . ?
Cl1 O1' 1.416(10) 10_646 ?
Cl1 O1 1.432(9) . ?
Cl1 O1 1.432(9) 7_665 ?
Cl1 O1 1.432(9) 10_646 ?
Cl1 O2' 1.448(15) . ?
C1 N1 1.330(9) . ?
C1 N2 1.334(9) . ?
C1 C4 1.468(10) . ?
C2 N2 1.343(11) . ?
C2 C3 1.386(13) . ?
C2 H2A 0.9500 . ?
C3 N1 1.332(10) . ?
C3 H3A 0.9500 . ?
C4 N3 1.248(8) . ?
C4 H4B 0.9500 . ?
C5 N3 1.488(8) . ?
C5 C12 1.501(11) . ?
C5 C6 1.518(10) . ?
C5 H5A 1.0000 . ?
C6 C7 1.367(9) . ?
C6 C11 1.376(9) . ?
C7 C8 1.374(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(13) . ?
C8 H8A 0.9500 . ?
C9 C10 1.348(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(11) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.478(12) . ?
C13 C14 1.502(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.499(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.461(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.573(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.479(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9605 . ?
C18 H18B 0.9567 . ?
C18 H18C 0.9599 . ?
Fe1 N1 2.096(6) 12_565 ?
Fe1 N1 2.096(6) 6_456 ?
Fe1 N1 2.096(6) . ?
Fe1 N3 2.196(6) . ?
Fe1 N3 2.196(6) 12_565 ?
Fe1 N3 2.196(6) 6_456 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cl2 O4 111.8(5) . 8_656 ?
O4 Cl2 O4 111.8(5) . 11_466 ?
O4 Cl2 O4 111.8(5) 8_656 11_466 ?
O4 Cl2 O4' 56.7(14) . 11_466 ?
O4 Cl2 O4' 165.6(17) 8_656 11_466 ?
O4 Cl2 O4' 81.9(16) 11_466 11_466 ?
O4 Cl2 O4' 165.6(17) . 8_656 ?
O4 Cl2 O4' 81.9(17) 8_656 8_656 ?
O4 Cl2 O4' 56.7(14) 11_466 8_656 ?
O4' Cl2 O4' 110.5(8) 11_466 8_656 ?
O4 Cl2 O4' 81.9(16) . . ?
O4 Cl2 O4' 56.7(14) 8_656 . ?
O4 Cl2 O4' 165.6(17) 11_466 . ?
O4' Cl2 O4' 110.5(8) 11_466 . ?
O4' Cl2 O4' 110.5(8) 8_656 . ?
O4 Cl2 O3' 72.9(6) . . ?
O4 Cl2 O3' 72.9(6) 8_656 . ?
O4 Cl2 O3' 72.9(6) 11_466 . ?
O4' Cl2 O3' 108.4(8) 11_466 . ?
O4' Cl2 O3' 108.4(8) 8_656 . ?
O4' Cl2 O3' 108.4(8) . . ?
O4 Cl2 O3 107.1(6) . . ?
O4 Cl2 O3 107.1(6) 8_656 . ?
O4 Cl2 O3 107.1(6) 11_466 . ?
O4' Cl2 O3 71.6(8) 11_466 . ?
O4' Cl2 O3 71.6(8) 8_656 . ?
O4' Cl2 O3 71.6(8) . . ?
O3' Cl2 O3 180.0(4) . . ?
O2 Cl1 O1' 71.8(8) . 7_665 ?
O2 Cl1 O1' 71.8(8) . . ?
O1' Cl1 O1' 110.7(7) 7_665 . ?
O2 Cl1 O1' 71.8(8) . 10_646 ?
O1' Cl1 O1' 110.7(7) 7_665 10_646 ?
O1' Cl1 O1' 110.7(7) . 10_646 ?
O2 Cl1 O1 110.6(5) . . ?
O1' Cl1 O1 54.6(10) 7_665 . ?
O1' Cl1 O1 88.1(12) . . ?
O1' Cl1 O1 160.2(12) 10_646 . ?
O2 Cl1 O1 110.6(5) . 7_665 ?
O1' Cl1 O1 88.1(12) 7_665 7_665 ?
O1' Cl1 O1 160.2(12) . 7_665 ?
O1' Cl1 O1 54.6(10) 10_646 7_665 ?
O1 Cl1 O1 108.3(6) . 7_665 ?
O2 Cl1 O1 110.6(5) . 10_646 ?
O1' Cl1 O1 160.2(12) 7_665 10_646 ?
O1' Cl1 O1 54.6(10) . 10_646 ?
O1' Cl1 O1 88.1(12) 10_646 10_646 ?
O1 Cl1 O1 108.3(6) . 10_646 ?
O1 Cl1 O1 108.3(6) 7_665 10_646 ?
O2 Cl1 O2' 180.0(5) . . ?
O1' Cl1 O2' 108.2(8) 7_665 . ?
O1' Cl1 O2' 108.2(8) . . ?
O1' Cl1 O2' 108.2(8) 10_646 . ?
O1 Cl1 O2' 69.4(5) . . ?
O1 Cl1 O2' 69.4(5) 7_665 . ?
O1 Cl1 O2' 69.4(5) 10_646 . ?
N1 C1 N2 110.9(6) . . ?
N1 C1 C4 118.3(6) . . ?
N2 C1 C4 130.6(7) . . ?
N2 C2 C3 106.7(7) . . ?
N2 C2 H2A 126.6 . . ?
C3 C2 H2A 126.6 . . ?
N1 C3 C2 108.4(8) . . ?
N1 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
N3 C4 C1 117.8(6) . . ?
N3 C4 H4B 121.1 . . ?
C1 C4 H4B 121.1 . . ?
N3 C5 C12 116.2(6) . . ?
N3 C5 C6 108.5(5) . . ?
C12 C5 C6 110.4(6) . . ?
N3 C5 H5A 107.1 . . ?
C12 C5 H5A 107.1 . . ?
C6 C5 H5A 107.1 . . ?
C7 C6 C11 118.5(7) . . ?
C7 C6 C5 120.8(6) . . ?
C11 C6 C5 120.5(6) . . ?
C6 C7 C8 121.3(8) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 120.9(8) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 119.6(9) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C6 C11 C10 120.7(8) . . ?
C6 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 112.7(10) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 110.0(11) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 115.3(13) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 108.8(13) . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 108.5(14) . . ?
C18 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 H18A 113.8 . . ?
C17 C18 H18B 113.8 . . ?
H18A C18 H18B 111.5 . . ?
C17 C18 H18C 105.4 . . ?
H18A C18 H18C 105.8 . . ?
H18B C18 H18C 105.7 . . ?
N1 Fe1 N1 90.5(2) 12_565 6_456 ?
N1 Fe1 N1 90.5(2) 12_565 . ?
N1 Fe1 N1 90.5(2) 6_456 . ?
N1 Fe1 N3 167.7(2) 12_565 . ?
N1 Fe1 N3 91.4(2) 6_456 . ?
N1 Fe1 N3 77.3(2) . . ?
N1 Fe1 N3 77.3(2) 12_565 12_565 ?
N1 Fe1 N3 167.7(2) 6_456 12_565 ?
N1 Fe1 N3 91.4(2) . 12_565 ?
N3 Fe1 N3 100.89(17) . 12_565 ?
N1 Fe1 N3 91.4(2) 12_565 6_456 ?
N1 Fe1 N3 77.3(2) 6_456 6_456 ?
N1 Fe1 N3 167.7(2) . 6_456 ?
N3 Fe1 N3 100.89(17) . 6_456 ?
N3 Fe1 N3 100.89(17) 12_565 6_456 ?
C1 N1 C3 106.7(7) . . ?
C1 N1 Fe1 113.0(4) . . ?
C3 N1 Fe1 140.1(6) . . ?
C1 N2 C2 107.2(7) . . ?
C1 N2 C13 127.7(8) . . ?
C2 N2 C13 125.1(7) . . ?
C4 N3 C5 120.1(6) . . ?
C4 N3 Fe1 113.0(4) . . ?
C5 N3 Fe1 126.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1522890'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H81 Cl2 Fe N9 O8'
_chemical_formula_sum            'C57 H81 Cl2 Fe N9 O8'
_chemical_formula_weight         1147.06

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P2(1)3  '
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'

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

_cell_length_a                   18.4560(5)
_cell_length_b                   18.4560(5)
_cell_length_c                   18.4560(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6286.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1856
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      22.92

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_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  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8916
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.34
_reflns_number_total             3695
_reflns_number_gt                2068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0815P)²+4.9258P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(6)
_refine_ls_number_reflns         3695
_refine_ls_number_parameters     407
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.1970
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.006
_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
C1 C 0.3667(4) 0.7514(5) 0.8372(4) 0.0613(19) Uani 1 1 d . A .
C2 C 0.4214(5) 0.8576(6) 0.8261(5) 0.087(3) Uani 1 1 d . B .
C3 C 0.3597(5) 0.8577(5) 0.7885(5) 0.077(2) Uani 1 1 d . . .
H3 H 0.3419 0.8977 0.7615 0.092 Uiso 1 1 calc R . .
C4 C 0.3424(5) 0.6803(5) 0.8527(5) 0.075(2) Uani 1 1 d . A .
H4 H 0.3679 0.6482 0.8838 0.090 Uiso 1 1 calc R . .
C5 C 0.2602(14) 0.5872(7) 0.8385(10) 0.078(5) Uani 0.52(3) 1 d PDU A 3
H5 H 0.2064 0.5879 0.8449 0.093 Uiso 0.52(3) 1 calc PR A 3
C6 C 0.2763(12) 0.5383(6) 0.7753(10) 0.076(4) Uani 0.52(3) 1 d PDU A 3
C7 C 0.3391(13) 0.5428(11) 0.7375(13) 0.070(5) Uani 0.52(3) 1 d PDU A 3
H7 H 0.3741 0.5783 0.7504 0.084 Uiso 0.52(3) 1 calc PR A 3
C8 C 0.3528(12) 0.4960(11) 0.6801(13) 0.084(5) Uani 0.52(3) 1 d PDU A 3
H8 H 0.3973 0.4992 0.6545 0.100 Uiso 0.52(3) 1 calc PR A 3
C9 C 0.3031(12) 0.4461(11) 0.6606(15) 0.094(5) Uani 0.52(3) 1 d PDU A 3
H9 H 0.3119 0.4145 0.6209 0.112 Uiso 0.52(3) 1 calc PR A 3
C10 C 0.2404(12) 0.4417(10) 0.6987(15) 0.101(5) Uani 0.52(3) 1 d PDU A 3
H10 H 0.2057 0.4059 0.6858 0.121 Uiso 0.52(3) 1 calc PR A 3
C11 C 0.2256(11) 0.4878(8) 0.7555(13) 0.087(5) Uani 0.52(3) 1 d PDU A 3
H11 H 0.1808 0.4846 0.7807 0.105 Uiso 0.52(3) 1 calc PR A 3
C12 C 0.2926(15) 0.5543(10) 0.9068(11) 0.105(8) Uani 0.52(3) 1 d PDU A 3
H12A H 0.2823 0.5858 0.9482 0.158 Uiso 0.52(3) 1 calc PR A 3
H12B H 0.3451 0.5495 0.9009 0.158 Uiso 0.52(3) 1 calc PR A 3
H12C H 0.2712 0.5064 0.9151 0.158 Uiso 0.52(3) 1 calc PR A 3
C5' C 0.2534(15) 0.5872(7) 0.8189(12) 0.080(5) Uani 0.48(3) 1 d PDU A 4
H5' H 0.1997 0.5929 0.8146 0.097 Uiso 0.48(3) 1 calc PR A 4
C6' C 0.2760(13) 0.5462(7) 0.7536(11) 0.072(4) Uani 0.48(3) 1 d PDU A 4
C7' C 0.3420(14) 0.5544(13) 0.7213(14) 0.073(5) Uani 0.48(3) 1 d PDU A 4
H7' H 0.3755 0.5880 0.7412 0.087 Uiso 0.48(3) 1 calc PR A 4
C8' C 0.3615(14) 0.5151(13) 0.6598(14) 0.081(5) Uani 0.48(3) 1 d PDU A 4
H8' H 0.4075 0.5235 0.6381 0.098 Uiso 0.48(3) 1 calc PR A 4
C9' C 0.3165(14) 0.4650(12) 0.6301(16) 0.095(6) Uani 0.48(3) 1 d PDU A 4
H9' H 0.3306 0.4371 0.5892 0.115 Uiso 0.48(3) 1 calc PR A 4
C10' C 0.2505(14) 0.4568(11) 0.6611(16) 0.106(6) Uani 0.48(3) 1 d PDU A 4
H10' H 0.2176 0.4227 0.6410 0.127 Uiso 0.48(3) 1 calc PR A 4
C11' C 0.2296(14) 0.4966(11) 0.7217(14) 0.097(5) Uani 0.48(3) 1 d PDU A 4
H11' H 0.1826 0.4897 0.7415 0.116 Uiso 0.48(3) 1 calc PR A 4
C12' C 0.2654(19) 0.5417(11) 0.8862(14) 0.113(9) Uani 0.48(3) 1 d PDU A 4
H12D H 0.2500 0.5690 0.9291 0.170 Uiso 0.48(3) 1 calc PR A 4
H12E H 0.3170 0.5296 0.8905 0.170 Uiso 0.48(3) 1 calc PR A 4
H12F H 0.2371 0.4969 0.8826 0.170 Uiso 0.48(3) 1 calc PR A 4
C13 C 0.484(4) 0.747(4) 0.906(3) 0.135(9) Uani 0.33 1 d PDU B 1
H13A H 0.5092 0.7809 0.9389 0.162 Uiso 0.33 1 calc PR B 1
H13B H 0.4561 0.7127 0.9369 0.162 Uiso 0.33 1 calc PR B 1
C14 C 0.540(2) 0.704(3) 0.8644(19) 0.148(8) Uani 0.33 1 d PDU B 1
H14A H 0.5608 0.6667 0.8971 0.178 Uiso 0.33 1 calc PR B 1
H14B H 0.5803 0.7373 0.8512 0.178 Uiso 0.33 1 calc PR B 1
C15 C 0.5144(19) 0.666(3) 0.795(2) 0.184(8) Uani 0.33 1 d PDU B 1
H15A H 0.4825 0.6997 0.7681 0.220 Uiso 0.33 1 calc PR B 1
H15B H 0.4854 0.6232 0.8088 0.220 Uiso 0.33 1 calc PR B 1
C16 C 0.5787(16) 0.642(3) 0.7449(19) 0.165(9) Uani 0.33 1 d PDU B 1
H16A H 0.6029 0.6853 0.7250 0.198 Uiso 0.33 1 calc PR B 1
H16B H 0.6148 0.6150 0.7743 0.198 Uiso 0.33 1 calc PR B 1
C17 C 0.5537(18) 0.593(3) 0.682(2) 0.167(11) Uani 0.33 1 d PDU B 1
H17C H 0.5136 0.6181 0.6600 0.200 Uiso 0.33 1 d PR B 1
H17D H 0.5362 0.5480 0.7003 0.200 Uiso 0.33 1 d PR B 1
C18 C 0.6101(19) 0.582(2) 0.6224(17) 0.158(13) Uani 0.33 1 d PDU B 1
H18D H 0.5890 0.5529 0.5845 0.236 Uiso 0.33 1 d PR B 1
H18E H 0.6271 0.6266 0.6028 0.236 Uiso 0.33 1 d PR B 1
H18F H 0.6500 0.5557 0.6435 0.236 Uiso 0.33 1 d PR B 1
C13' C 0.4890(16) 0.7687(19) 0.9031(15) 0.126(8) Uani 0.67 1 d PDU B 2
H13C H 0.4767 0.7232 0.9287 0.151 Uiso 0.67 1 calc PR B 2
H13D H 0.5003 0.8063 0.9397 0.151 Uiso 0.67 1 calc PR B 2
C14' C 0.5564(11) 0.7565(11) 0.8516(10) 0.148(7) Uani 0.67 1 d PDU B 2
H14C H 0.5634 0.8002 0.8213 0.178 Uiso 0.67 1 calc PR B 2
H14D H 0.6004 0.7502 0.8816 0.178 Uiso 0.67 1 calc PR B 2
C15' C 0.5480(14) 0.6922(12) 0.8035(11) 0.188(7) Uani 0.67 1 d PDU B 2
H15C H 0.4992 0.6953 0.7813 0.226 Uiso 0.67 1 calc PR B 2
H15D H 0.5835 0.6974 0.7637 0.226 Uiso 0.67 1 calc PR B 2
C16' C 0.5561(14) 0.6182(12) 0.8329(18) 0.237(8) Uani 0.67 1 d PDU B 2
H16C H 0.5283 0.5853 0.8009 0.284 Uiso 0.67 1 calc PR B 2
H16D H 0.5317 0.6174 0.8807 0.284 Uiso 0.67 1 calc PR B 2
C17' C 0.6302(16) 0.585(2) 0.8431(19) 0.271(11) Uani 0.67 1 d PDU B 2
H17A H 0.6448 0.5635 0.7962 0.326 Uiso 0.67 1 calc PR B 2
H17B H 0.6644 0.6251 0.8533 0.326 Uiso 0.67 1 calc PR B 2
C18' C 0.6407(15) 0.5285(14) 0.9007(17) 0.232(13) Uani 0.67 1 d PDU B 2
H18A H 0.6870 0.5038 0.8930 0.348 Uiso 0.67 1 calc PR B 2
H18B H 0.6012 0.4931 0.8981 0.348 Uiso 0.67 1 calc PR B 2
H18C H 0.6406 0.5516 0.9485 0.348 Uiso 0.67 1 calc PR B 2
C19 C 0.4770(8) 0.9170(9) 0.8372(9) 0.180(7) Uani 1 1 d . . .
H19A H 0.5161 0.8990 0.8682 0.270 Uiso 1 1 calc R . .
H19B H 0.4538 0.9588 0.8603 0.270 Uiso 1 1 calc R . .
H19C H 0.4969 0.9315 0.7902 0.270 Uiso 1 1 calc R . .
Cl1 Cl 0.05238(12) 0.55238(12) 0.94762(12) 0.0821(12) Uani 1 3 d SDU . .
O1 O -0.0100(9) 0.5136(14) 0.9644(11) 0.118(8) Uani 0.33 1 d PDU . .
O2 O 0.1044(11) 0.5097(12) 0.9121(11) 0.107(8) Uani 0.33 1 d PDU . .
O3 O 0.0850(12) 0.5751(13) 1.0155(9) 0.138(9) Uani 0.33 1 d PDU . .
O4 O 0.0379(11) 0.6166(10) 0.9094(12) 0.121(8) Uani 0.33 1 d PDU . .
Cl2 Cl 0.94901(17) 0.94901(17) 0.94901(17) 0.1016(14) Uani 1 3 d SDU . .
O5 O 0.8823(8) 0.9246(15) 0.9171(15) 0.133(8) Uani 0.33 1 d PDU . .
O6 O 0.9620(14) 0.9113(12) 1.0130(9) 0.097(8) Uani 0.33 1 d PDU . .
O7 O 1.0049(10) 0.9357(12) 0.8981(11) 0.119(9) Uani 0.33 1 d PDU . .
O8 O 0.9440(13) 1.0245(8) 0.9610(15) 0.135(9) Uani 0.33 1 d PDU . .
Fe1 Fe 0.24014(5) 0.74014(5) 0.75986(5) 0.0485(5) Uani 0.33 1 d P A .
N1 N 0.3259(3) 0.7925(3) 0.7942(3) 0.0576(16) Uani 1 1 d . . .
N2 N 0.4272(4) 0.7923(5) 0.8573(4) 0.087(2) Uani 1 1 d . . .
N3 N 0.2834(4) 0.6632(4) 0.8211(3) 0.0645(17) Uani 1 1 d 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
C1 N1 1.332(8) . ?
C1 N2 1.397(10) . ?
C1 C4 1.415(12) . ?
C2 C3 1.334(12) . ?
C2 N2 1.339(12) . ?
C2 C19 1.514(14) . ?
C3 N1 1.360(10) . ?
C3 H3 0.9500 . ?
C4 N3 1.275(11) . ?
C4 H4 0.9500 . ?
C5 N3 1.501(14) . ?
C5 C6 1.505(14) . ?
C5 C12 1.521(17) . ?
C5 H5 1.0000 . ?
C6 C7 1.355(14) . ?
C6 C11 1.371(14) . ?
C7 C8 1.390(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.349(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.356(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5' C6' 1.482(14) . ?
C5' N3 1.509(15) . ?
C5' C12' 1.517(17) . ?
C5' H5' 1.0000 . ?
C6' C7' 1.365(14) . ?
C6' C11' 1.384(14) . ?
C7' C8' 1.395(15) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.358(16) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.354(17) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.393(17) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C14 1.520(19) . ?
C13 N2 1.62(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.575(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.534(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.52(6) 9 ?
C17 C18 1.53(2) . ?
C17 H17C 0.9599 . ?
C17 H17D 0.9601 . ?
C18 C18 0.95(7) 5 ?
C18 C18 0.95(7) 9 ?
C18 C17 1.52(6) 5 ?
C18 H18D 0.9599 . ?
C18 H18E 0.9599 . ?
C18 H18F 0.9600 . ?
C13' N2 1.48(4) . ?
C13' C14' 1.582(17) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.489(17) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.479(17) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.509(18) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.504(18) . ?
C17' H17A 0.9900 . ?
C17' H17B 0.9900 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1 O1 1.391(11) 8_656 ?
Cl1 O1 1.391(11) 11_466 ?
Cl1 O1 1.391(11) . ?
Cl1 O2 1.403(12) . ?
Cl1 O2 1.403(12) 8_656 ?
Cl1 O2 1.403(12) 11_466 ?
Cl1 O4 1.405(12) . ?
Cl1 O4 1.405(12) 11_466 ?
Cl1 O4 1.405(12) 8_656 ?
Cl1 O3 1.451(13) 11_466 ?
Cl1 O3 1.451(13) 8_656 ?
Cl1 O3 1.452(13) . ?
O1 O1 1.03(3) 11_466 ?
O1 O1 1.03(3) 8_656 ?
O1 O3 1.51(3) 8_656 ?
O2 O3 0.71(4) 11_466 ?
O2 O4 0.79(3) 8_656 ?
O2 O4 1.77(3) 11_466 ?
O3 O2 0.72(4) 8_656 ?
O3 O4 1.18(3) 11_466 ?
O3 O1 1.51(3) 11_466 ?
O4 O2 0.79(3) 11_466 ?
O4 O3 1.18(3) 8_656 ?
O4 O2 1.77(3) 8_656 ?
O4 O4 1.81(3) 11_466 ?
O4 O4 1.81(3) 8_656 ?
Cl2 O6 1.392(13) 5 ?
Cl2 O6 1.392(13) 9 ?
Cl2 O6 1.392(13) . ?
Cl2 O8 1.413(13) . ?
Cl2 O8 1.413(13) 9 ?
Cl2 O8 1.413(13) 5 ?
Cl2 O7 1.416(12) 5 ?
Cl2 O7 1.416(12) 9 ?
Cl2 O7 1.416(12) . ?
Cl2 O5 1.438(12) . ?
Cl2 O5 1.438(12) 5 ?
Cl2 O5 1.438(12) 9 ?
O5 O5 1.02(3) 5 ?
O5 O5 1.02(3) 9 ?
O5 O7 1.55(3) 5 ?
O6 O7 0.56(4) 9 ?
O6 O8 0.64(3) 5 ?
O7 O6 0.56(4) 5 ?
O7 O8 1.03(3) 9 ?
O7 O5 1.55(3) 9 ?
O8 O6 0.64(3) 9 ?
O8 O7 1.03(3) 5 ?
Fe1 N1 1.960(6) . ?
Fe1 N1 1.960(6) 11_466 ?
Fe1 N1 1.960(6) 8_656 ?
Fe1 N3 1.982(7) . ?
Fe1 N3 1.982(7) 11_466 ?
Fe1 N3 1.982(7) 8_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 107.5(8) . . ?
N1 C1 C4 118.0(7) . . ?
N2 C1 C4 134.5(8) . . ?
C3 C2 N2 107.0(8) . . ?
C3 C2 C19 130.3(11) . . ?
N2 C2 C19 122.6(10) . . ?
C2 C3 N1 110.5(9) . . ?
C2 C3 H3 124.8 . . ?
N1 C3 H3 124.8 . . ?
N3 C4 C1 114.1(8) . . ?
N3 C4 H4 122.9 . . ?
C1 C4 H4 122.9 . . ?
N3 C5 C6 109.9(10) . . ?
N3 C5 C12 116.0(13) . . ?
C6 C5 C12 108.9(12) . . ?
N3 C5 H5 107.2 . . ?
C6 C5 H5 107.2 . . ?
C12 C5 H5 107.2 . . ?
C7 C6 C11 119.3(14) . . ?
C7 C6 C5 122.0(11) . . ?
C11 C6 C5 118.7(12) . . ?
C6 C7 C8 120.6(14) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.3(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.8(17) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 121.8(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 119.1(14) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6' C5' N3 113.3(12) . . ?
C6' C5' C12' 109.9(13) . . ?
N3 C5' C12' 116.0(15) . . ?
C6' C5' H5' 105.6 . . ?
N3 C5' H5' 105.6 . . ?
C12' C5' H5' 105.6 . . ?
C7' C6' C11' 116.0(15) . . ?
C7' C6' C5' 123.3(12) . . ?
C11' C6' C5' 120.6(12) . . ?
C6' C7' C8' 122.0(16) . . ?
C6' C7' H7' 119.0 . . ?
C8' C7' H7' 119.0 . . ?
C9' C8' C7' 121.5(17) . . ?
C9' C8' H8' 119.2 . . ?
C7' C8' H8' 119.2 . . ?
C10' C9' C8' 117.2(19) . . ?
C10' C9' H9' 121.4 . . ?
C8' C9' H9' 121.4 . . ?
C9' C10' C11' 122.0(18) . . ?
C9' C10' H10' 119.0 . . ?
C11' C10' H10' 119.0 . . ?
C6' C11' C10' 121.3(16) . . ?
C6' C11' H11' 119.4 . . ?
C10' C11' H11' 119.4 . . ?
C5' C12' H12D 109.5 . . ?
C5' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C5' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 N2 116(4) . . ?
C14 C13 H13A 108.4 . . ?
N2 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N2 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 116(2) . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 C16 112.7(18) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 112.8(18) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C18 36(3) 9 . ?
C18 C17 C16 111(3) 9 . ?
C18 C17 C16 115.0(19) . . ?
C18 C17 H17C 74.0 9 . ?
C18 C17 H17C 106.7 . . ?
C16 C17 H17C 106.1 . . ?
C18 C17 H17D 136.6 9 . ?
C18 C17 H17D 110.9 . . ?
C16 C17 H17D 110.1 . . ?
H17C C17 H17D 107.6 . . ?
C18 C18 C18 60.000(16) 5 9 ?
C18 C18 C17 72(4) 5 5 ?
C18 C18 C17 132(4) 9 5 ?
C18 C18 C17 131(4) 5 . ?
C18 C18 C17 71(4) 9 . ?
C17 C18 C17 153(3) 5 . ?
C18 C18 H18D 79.8 5 . ?
C18 C18 H18D 92.1 9 . ?
C17 C18 H18D 85.0 5 . ?
C17 C18 H18D 109.1 . . ?
C18 C18 H18E 30.6 5 . ?
C18 C18 H18E 53.3 9 . ?
C17 C18 H18E 82.7 5 . ?
C17 C18 H18E 111.8 . . ?
H18D C18 H18E 109.5 . . ?
C18 C18 H18F 114.5 5 . ?
C18 C18 H18F 156.8 9 . ?
C17 C18 H18F 46.0 5 . ?
C17 C18 H18F 107.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
N2 C13' C14' 107.7(18) . . ?
N2 C13' H13C 110.2 . . ?
C14' C13' H13C 110.2 . . ?
N2 C13' H13D 110.2 . . ?
C14' C13' H13D 110.2 . . ?
H13C C13' H13D 108.5 . . ?
C15' C14' C13' 113.0(14) . . ?
C15' C14' H14C 109.0 . . ?
C13' C14' H14C 109.0 . . ?
C15' C14' H14D 109.0 . . ?
C13' C14' H14D 109.0 . . ?
H14C C14' H14D 107.8 . . ?
C16' C15' C14' 120.4(16) . . ?
C16' C15' H15C 107.2 . . ?
C14' C15' H15C 107.2 . . ?
C16' C15' H15D 107.2 . . ?
C14' C15' H15D 107.2 . . ?
H15C C15' H15D 106.9 . . ?
C15' C16' C17' 120.7(18) . . ?
C15' C16' H16C 107.2 . . ?
C17' C16' H16C 107.2 . . ?
C15' C16' H16D 107.1 . . ?
C17' C16' H16D 107.1 . . ?
H16C C16' H16D 106.8 . . ?
C18' C17' C16' 119.1(19) . . ?
C18' C17' H17A 107.5 . . ?
C16' C17' H17A 107.5 . . ?
C18' C17' H17B 107.6 . . ?
C16' C17' H17B 107.6 . . ?
H17A C17' H17B 107.0 . . ?
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 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 Cl1 O1 43.6(13) 8_656 11_466 ?
O1 Cl1 O1 43.6(13) 8_656 . ?
O1 Cl1 O1 43.6(13) 11_466 . ?
O1 Cl1 O2 85.8(14) 8_656 . ?
O1 Cl1 O2 127.9(17) 11_466 . ?
O1 Cl1 O2 112.4(11) . . ?
O1 Cl1 O2 112.4(11) 8_656 8_656 ?
O1 Cl1 O2 85.8(14) 11_466 8_656 ?
O1 Cl1 O2 127.9(17) . 8_656 ?
O2 Cl1 O2 109.1(11) . 8_656 ?
O1 Cl1 O2 127.9(17) 8_656 11_466 ?
O1 Cl1 O2 112.4(11) 11_466 11_466 ?
O1 Cl1 O2 85.8(14) . 11_466 ?
O2 Cl1 O2 109.0(10) . 11_466 ?
O2 Cl1 O2 109.1(10) 8_656 11_466 ?
O1 Cl1 O4 156.2(12) 8_656 . ?
O1 Cl1 O4 120.4(16) 11_466 . ?
O1 Cl1 O4 112.9(10) . . ?
O2 Cl1 O4 111.6(10) . . ?
O2 Cl1 O4 78.1(15) 8_656 . ?
O2 Cl1 O4 32.5(11) 11_466 . ?
O1 Cl1 O4 120.4(16) 8_656 11_466 ?
O1 Cl1 O4 112.9(10) 11_466 11_466 ?
O1 Cl1 O4 156.2(12) . 11_466 ?
O2 Cl1 O4 78.1(15) . 11_466 ?
O2 Cl1 O4 32.5(11) 8_656 11_466 ?
O2 Cl1 O4 111.6(10) 11_466 11_466 ?
O4 Cl1 O4 80.3(13) . 11_466 ?
O1 Cl1 O4 112.9(10) 8_656 8_656 ?
O1 Cl1 O4 156.2(12) 11_466 8_656 ?
O1 Cl1 O4 120.4(16) . 8_656 ?
O2 Cl1 O4 32.5(11) . 8_656 ?
O2 Cl1 O4 111.6(10) 8_656 8_656 ?
O2 Cl1 O4 78.1(15) 11_466 8_656 ?
O4 Cl1 O4 80.3(13) . 8_656 ?
O4 Cl1 O4 80.3(13) 11_466 8_656 ?
O1 Cl1 O3 64.1(13) 8_656 11_466 ?
O1 Cl1 O3 107.5(10) 11_466 11_466 ?
O1 Cl1 O3 83.5(17) . 11_466 ?
O2 Cl1 O3 28.9(14) . 11_466 ?
O2 Cl1 O3 133.5(11) 8_656 11_466 ?
O2 Cl1 O3 106.3(10) 11_466 11_466 ?
O4 Cl1 O3 125.1(15) . 11_466 ?
O4 Cl1 O3 105.6(10) 11_466 11_466 ?
O4 Cl1 O3 48.8(12) 8_656 11_466 ?
O1 Cl1 O3 107.5(10) 8_656 8_656 ?
O1 Cl1 O3 83.5(17) 11_466 8_656 ?
O1 Cl1 O3 64.1(13) . 8_656 ?
O2 Cl1 O3 133.5(11) . 8_656 ?
O2 Cl1 O3 106.3(10) 8_656 8_656 ?
O2 Cl1 O3 28.9(14) 11_466 8_656 ?
O4 Cl1 O3 48.8(12) . 8_656 ?
O4 Cl1 O3 125.1(15) 11_466 8_656 ?
O4 Cl1 O3 105.6(10) 8_656 8_656 ?
O3 Cl1 O3 119.2(3) 11_466 8_656 ?
O1 Cl1 O3 83.5(17) 8_656 . ?
O1 Cl1 O3 64.1(13) 11_466 . ?
O1 Cl1 O3 107.5(10) . . ?
O2 Cl1 O3 106.3(10) . . ?
O2 Cl1 O3 28.9(14) 8_656 . ?
O2 Cl1 O3 133.5(11) 11_466 . ?
O4 Cl1 O3 105.6(10) . . ?
O4 Cl1 O3 48.8(12) 11_466 . ?
O4 Cl1 O3 125.1(15) 8_656 . ?
O3 Cl1 O3 119.2(3) 11_466 . ?
O3 Cl1 O3 119.2(3) 8_656 . ?
O1 O1 O1 59.995(4) 11_466 8_656 ?
O1 O1 Cl1 68.2(6) 11_466 . ?
O1 O1 Cl1 68.2(6) 8_656 . ?
O1 O1 O3 94(3) 11_466 8_656 ?
O1 O1 O3 127.8(9) 8_656 8_656 ?
Cl1 O1 O3 59.9(8) . 8_656 ?
O3 O2 O4 104(3) 11_466 8_656 ?
O3 O2 Cl1 79.3(16) 11_466 . ?
O4 O2 Cl1 73.9(15) 8_656 . ?
O3 O2 O4 127.4(19) 11_466 11_466 ?
O4 O2 O4 80(3) 8_656 11_466 ?
Cl1 O2 O4 51.0(9) . 11_466 ?
O2 O3 O4 40.3(17) 8_656 11_466 ?
O2 O3 Cl1 71.8(15) 8_656 . ?
O4 O3 Cl1 63.5(10) 11_466 . ?
O2 O3 O1 113(2) 8_656 11_466 ?
O4 O3 O1 119.5(13) 11_466 11_466 ?
Cl1 O3 O1 56.0(9) . 11_466 ?
O2 O4 O3 36(2) 11_466 8_656 ?
O2 O4 Cl1 73.6(13) 11_466 . ?
O3 O4 Cl1 67.7(9) 8_656 . ?
O2 O4 O2 122(2) 11_466 8_656 ?
O3 O4 O2 99.6(15) 8_656 8_656 ?
Cl1 O4 O2 50.9(8) . 8_656 ?
O2 O4 O4 121.7(18) 11_466 11_466 ?
O3 O4 O4 114.1(9) 8_656 11_466 ?
Cl1 O4 O4 49.8(6) . 11_466 ?
O2 O4 O4 25.3(10) 8_656 11_466 ?
O2 O4 O4 74(3) 11_466 8_656 ?
O3 O4 O4 96.7(16) 8_656 8_656 ?
Cl1 O4 O4 49.8(6) . 8_656 ?
O2 O4 O4 80.9(10) 8_656 8_656 ?
O4 O4 O4 60.002(2) 11_466 8_656 ?
O6 Cl2 O6 111.3(10) 5 9 ?
O6 Cl2 O6 111.3(10) 5 . ?
O6 Cl2 O6 111.3(10) 9 . ?
O6 Cl2 O8 87.9(16) 5 . ?
O6 Cl2 O8 26.4(14) 9 . ?
O6 Cl2 O8 111.8(11) . . ?
O6 Cl2 O8 26.4(14) 5 9 ?
O6 Cl2 O8 111.8(11) 9 9 ?
O6 Cl2 O8 87.9(16) . 9 ?
O8 Cl2 O8 85.4(16) . 9 ?
O6 Cl2 O8 111.8(11) 5 5 ?
O6 Cl2 O8 87.9(16) 9 5 ?
O6 Cl2 O8 26.4(14) . 5 ?
O8 Cl2 O8 85.4(16) . 5 ?
O8 Cl2 O8 85.4(16) 9 5 ?
O6 Cl2 O7 110.5(11) 5 5 ?
O6 Cl2 O7 23.1(17) 9 5 ?
O6 Cl2 O7 128.7(12) . 5 ?
O8 Cl2 O7 42.8(13) . 5 ?
O8 Cl2 O7 121.9(17) 9 5 ?
O8 Cl2 O7 108.8(11) 5 5 ?
O6 Cl2 O7 128.7(12) 5 9 ?
O6 Cl2 O7 110.5(11) 9 9 ?
O6 Cl2 O7 23.1(17) . 9 ?
O8 Cl2 O7 121.9(17) . 9 ?
O8 Cl2 O7 108.8(11) 9 9 ?
O8 Cl2 O7 42.8(13) 5 9 ?
O7 Cl2 O7 119.6(2) 5 9 ?
O6 Cl2 O7 23.1(17) 5 . ?
O6 Cl2 O7 128.7(12) 9 . ?
O6 Cl2 O7 110.5(11) . . ?
O8 Cl2 O7 108.8(11) . . ?
O8 Cl2 O7 42.8(13) 9 . ?
O8 Cl2 O7 121.9(17) 5 . ?
O7 Cl2 O7 119.6(2) 5 . ?
O7 Cl2 O7 119.6(2) 9 . ?
O6 Cl2 O5 125.2(19) 5 . ?
O6 Cl2 O5 84.7(16) 9 . ?
O6 Cl2 O5 109.8(12) . . ?
O8 Cl2 O5 108.5(10) . . ?
O8 Cl2 O5 150.1(13) 9 . ?
O8 Cl2 O5 121(2) 5 . ?
O7 Cl2 O5 65.7(13) 5 . ?
O7 Cl2 O5 87(2) 9 . ?
O7 Cl2 O5 107.4(10) . . ?
O6 Cl2 O5 109.8(12) 5 5 ?
O6 Cl2 O5 125.2(19) 9 5 ?
O6 Cl2 O5 84.7(16) . 5 ?
O8 Cl2 O5 150.1(13) . 5 ?
O8 Cl2 O5 121(2) 9 5 ?
O8 Cl2 O5 108.5(10) 5 5 ?
O7 Cl2 O5 107.4(10) 5 5 ?
O7 Cl2 O5 65.7(13) 9 5 ?
O7 Cl2 O5 87(2) . 5 ?
O5 Cl2 O5 41.6(12) . 5 ?
O6 Cl2 O5 84.7(16) 5 9 ?
O6 Cl2 O5 109.8(12) 9 9 ?
O6 Cl2 O5 125.2(19) . 9 ?
O8 Cl2 O5 121(2) . 9 ?
O8 Cl2 O5 108.5(10) 9 9 ?
O8 Cl2 O5 150.1(13) 5 9 ?
O7 Cl2 O5 87(2) 5 9 ?
O7 Cl2 O5 107.4(10) 9 9 ?
O7 Cl2 O5 65.7(13) . 9 ?
O5 Cl2 O5 41.6(12) . 9 ?
O5 Cl2 O5 41.6(12) 5 9 ?
O5 O5 O5 60.003(6) 5 9 ?
O5 O5 Cl2 69.2(6) 5 . ?
O5 O5 Cl2 69.2(6) 9 . ?
O5 O5 O7 125.6(7) 5 5 ?
O5 O5 O7 97(3) 9 5 ?
Cl2 O5 O7 56.5(8) . 5 ?
O7 O6 O8 118(4) 9 5 ?
O7 O6 Cl2 81(2) 9 . ?
O8 O6 Cl2 78.7(19) 5 . ?
O6 O7 O8 33(2) 5 9 ?
O6 O7 Cl2 76(2) 5 . ?
O8 O7 Cl2 68.4(12) 9 . ?
O6 O7 O5 122(2) 5 9 ?
O8 O7 O5 126.2(15) 9 9 ?
Cl2 O7 O5 57.8(9) . 9 ?
O6 O8 O7 29(3) 9 5 ?
O6 O8 Cl2 75.0(17) 9 . ?
O7 O8 Cl2 68.8(10) 5 . ?
N1 Fe1 N1 91.3(2) . 11_466 ?
N1 Fe1 N1 91.3(2) . 8_656 ?
N1 Fe1 N1 91.3(2) 11_466 8_656 ?
N1 Fe1 N3 81.0(3) . . ?
N1 Fe1 N3 91.8(2) 11_466 . ?
N1 Fe1 N3 171.8(3) 8_656 . ?
N1 Fe1 N3 171.8(3) . 11_466 ?
N1 Fe1 N3 81.0(3) 11_466 11_466 ?
N1 Fe1 N3 91.8(2) 8_656 11_466 ?
N3 Fe1 N3 96.3(3) . 11_466 ?
N1 Fe1 N3 91.8(2) . 8_656 ?
N1 Fe1 N3 171.8(3) 11_466 8_656 ?
N1 Fe1 N3 81.0(3) 8_656 8_656 ?
N3 Fe1 N3 96.3(3) . 8_656 ?
N3 Fe1 N3 96.3(3) 11_466 8_656 ?
C1 N1 C3 106.9(7) . . ?
C1 N1 Fe1 111.6(5) . . ?
C3 N1 Fe1 141.4(6) . . ?
C2 N2 C1 108.0(7) . . ?
C2 N2 C13' 124.7(16) . . ?
C1 N2 C13' 127.3(16) . . ?
C2 N2 C13 139(3) . . ?
C1 N2 C13 113(3) . . ?
C13' N2 C13 15(4) . . ?
C4 N3 C5 112.2(11) . . ?
C4 N3 C5' 123.8(13) . . ?
C5 N3 C5' 14.6(12) . . ?
C4 N3 Fe1 115.3(6) . . ?
C5 N3 Fe1 132.5(10) . . ?
C5' N3 Fe1 120.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.078
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1522891'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-21 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         'C57 H81 Fe N9, 2(Cl O4)'
_chemical_formula_sum            'C57 H81 Cl2 Fe N9 O8'
_chemical_formula_weight         1147.05

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

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

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

_cell_length_a                   17.6291(12)
_cell_length_b                   17.7256(9)
_cell_length_c                   18.9464(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5920.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9718
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.23

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23986
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             10062
_reflns_number_gt                5872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.949

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+4.9175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10062
_refine_ls_number_parameters     884
_refine_ls_number_restraints     1198
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2495
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6700(7) 0.5549(6) 0.9327(6) 0.052(3) Uani 1 1 d . . . . .
C2A C 0.6642(9) 0.6109(8) 1.0364(8) 0.073(4) Uani 1 1 d . . . . .
H2AA H 0.6706 0.6452 1.0745 0.087 Uiso 1 1 calc R U . . .
C3A C 0.6229(8) 0.5499(8) 1.0368(7) 0.061(3) Uani 1 1 d . . . . .
C4A C 0.6901(7) 0.5337(6) 0.8618(6) 0.051(3) Uani 1 1 d . . . . .
H4AA H 0.7224 0.5644 0.8338 0.061 Uiso 1 1 calc R U . . .
C5A C 0.6859(6) 0.4453(6) 0.7673(5) 0.044(3) Uani 1 1 d . . . . .
H5AA H 0.7004 0.3911 0.7727 0.052 Uiso 1 1 calc R U . . .
C6A C 0.6172(6) 0.4476(6) 0.7185(6) 0.045(3) Uani 1 1 d . . . . .
C7A C 0.5736(7) 0.5121(6) 0.7095(6) 0.049(3) Uani 1 1 d . . . . .
H7AA H 0.5847 0.5556 0.7370 0.058 Uiso 1 1 calc R U . . .
C8A C 0.5159(7) 0.5147(7) 0.6625(6) 0.057(3) Uani 1 1 d . . . . .
H8AA H 0.4884 0.5604 0.6561 0.068 Uiso 1 1 calc R U . . .
C9A C 0.4967(8) 0.4520(8) 0.6242(7) 0.064(4) Uani 1 1 d . . . . .
H9AA H 0.4539 0.4532 0.5937 0.077 Uiso 1 1 calc R U . . .
C10A C 0.5397(8) 0.3868(7) 0.6300(7) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.5287 0.3442 0.6014 0.074 Uiso 1 1 calc R U . . .
C11A C 0.5992(7) 0.3847(7) 0.6781(6) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.6279 0.3397 0.6835 0.066 Uiso 1 1 calc R U . . .
C12A C 0.7529(7) 0.4852(7) 0.7331(7) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.7630 0.4627 0.6867 0.091 Uiso 1 1 calc R U . . .
H12B H 0.7412 0.5389 0.7273 0.091 Uiso 1 1 calc R U . . .
H12C H 0.7978 0.4796 0.7631 0.091 Uiso 1 1 calc R U . . .
C13A C 0.742(2) 0.6820(14) 0.949(3) 0.100(8) Uani 0.518(17) 1 d D U P A 3
H13A H 0.7755 0.6675 0.9093 0.120 Uiso 0.518(17) 1 calc R U P A 3
H13B H 0.7736 0.6996 0.9885 0.120 Uiso 0.518(17) 1 calc R U P A 3
C14A C 0.6885(19) 0.7457(13) 0.9251(19) 0.114(8) Uani 0.518(17) 1 d D U P A 3
H14A H 0.6622 0.7306 0.8812 0.137 Uiso 0.518(17) 1 calc R U P A 3
H14B H 0.6496 0.7544 0.9619 0.137 Uiso 0.518(17) 1 calc R U P A 3
C15A C 0.732(2) 0.8177(13) 0.9123(17) 0.135(8) Uani 0.518(17) 1 d D U P A 3
H15A H 0.7788 0.8058 0.8863 0.162 Uiso 0.518(17) 1 calc R U P A 3
H15B H 0.7005 0.8513 0.8821 0.162 Uiso 0.518(17) 1 calc R U P A 3
C16A C 0.752(2) 0.8590(18) 0.979(2) 0.151(9) Uani 0.518(17) 1 d D U P A 3
H16A H 0.7993 0.8875 0.9717 0.181 Uiso 0.518(17) 1 calc R U P A 3
H16B H 0.7603 0.8221 1.0173 0.181 Uiso 0.518(17) 1 calc R U P A 3
C17A C 0.689(3) 0.913(2) 1.001(2) 0.151(10) Uani 0.518(17) 1 d D U P A 3
H17A H 0.6851 0.9541 0.9650 0.181 Uiso 0.518(17) 1 calc R U P A 3
H17B H 0.6399 0.8860 1.0012 0.181 Uiso 0.518(17) 1 calc R U P A 3
C18A C 0.702(4) 0.947(3) 1.071(2) 0.171(15) Uani 0.518(17) 1 d D U P A 3
H18A H 0.6604 0.9818 1.0826 0.257 Uiso 0.518(17) 1 calc R U P A 3
H18B H 0.7048 0.9074 1.1068 0.257 Uiso 0.518(17) 1 calc R U P A 3
H18C H 0.7500 0.9755 1.0706 0.257 Uiso 0.518(17) 1 calc R U P A 3
C13D C 0.750(2) 0.6676(14) 0.937(2) 0.095(9) Uani 0.482(17) 1 d D U P A 4
H13C H 0.7293 0.6817 0.8906 0.114 Uiso 0.482(17) 1 calc R U P A 4
H13D H 0.7977 0.6391 0.9283 0.114 Uiso 0.482(17) 1 calc R U P A 4
C14D C 0.7712(19) 0.7380(14) 0.974(2) 0.119(8) Uani 0.482(17) 1 d D U P A 4
H14C H 0.8141 0.7620 0.9490 0.143 Uiso 0.482(17) 1 calc R U P A 4
H14D H 0.7886 0.7254 1.0224 0.143 Uiso 0.482(17) 1 calc R U P A 4
C15D C 0.706(2) 0.7944(16) 0.979(2) 0.133(8) Uani 0.482(17) 1 d D U P A 4
H15C H 0.6608 0.7700 1.0001 0.159 Uiso 0.482(17) 1 calc R U P A 4
H15D H 0.6926 0.8132 0.9316 0.159 Uiso 0.482(17) 1 calc R U P A 4
C16D C 0.733(2) 0.8608(16) 1.027(2) 0.139(9) Uani 0.482(17) 1 d D U P A 4
H16C H 0.7487 0.8415 1.0733 0.166 Uiso 0.482(17) 1 calc R U P A 4
H16D H 0.7764 0.8866 1.0045 0.166 Uiso 0.482(17) 1 calc R U P A 4
C17D C 0.667(3) 0.916(2) 1.035(3) 0.144(11) Uani 0.482(17) 1 d D U P A 4
H17C H 0.6269 0.8924 1.0642 0.173 Uiso 0.482(17) 1 calc R U P A 4
H17D H 0.6461 0.9288 0.9887 0.173 Uiso 0.482(17) 1 calc R U P A 4
C18D C 0.696(4) 0.987(2) 1.072(3) 0.161(15) Uani 0.482(17) 1 d D U P A 4
H18D H 0.6539 1.0226 1.0774 0.242 Uiso 0.482(17) 1 calc R U P A 4
H18E H 0.7166 0.9740 1.1182 0.242 Uiso 0.482(17) 1 calc R U P A 4
H18F H 0.7358 1.0102 1.0429 0.242 Uiso 0.482(17) 1 calc R U P A 4
C19A C 0.5816(10) 0.5204(9) 1.0976(8) 0.095(5) Uani 1 1 d . . . . .
H19A H 0.5551 0.4740 1.0841 0.142 Uiso 1 1 calc R U . . .
H19B H 0.6174 0.5094 1.1358 0.142 Uiso 1 1 calc R U . . .
H19C H 0.5447 0.5579 1.1136 0.142 Uiso 1 1 calc R U . . .
C1B C 0.4464(7) 0.4454(6) 0.8252(6) 0.051(3) Uani 1 1 d . . . . .
C2B C 0.3915(8) 0.5566(7) 0.8260(7) 0.064(4) Uani 1 1 d . . . . .
H2BA H 0.3579 0.5976 0.8177 0.077 Uiso 1 1 calc R U . . .
C3B C 0.4544(8) 0.5569(6) 0.8678(7) 0.056(3) Uani 1 1 d . . . . .
C4B C 0.4656(7) 0.3683(6) 0.8079(6) 0.048(3) Uani 1 1 d . . . . .
H4BA H 0.4358 0.3387 0.7766 0.058 Uiso 1 1 calc R U . . .
C5B C 0.5521(6) 0.2630(5) 0.8183(6) 0.042(3) Uani 1 1 d . . . . .
H5BA H 0.6059 0.2668 0.8019 0.051 Uiso 1 1 calc R U . . .
C6B C 0.5513(6) 0.2154(6) 0.8837(5) 0.042(3) Uani 1 1 d . . . . .
C7B C 0.4872(7) 0.2099(6) 0.9262(6) 0.050(3) Uani 1 1 d . . . . .
H7BA H 0.4443 0.2406 0.9163 0.060 Uiso 1 1 calc R U . . .
C8B C 0.4850(8) 0.1602(7) 0.9829(7) 0.063(3) Uani 1 1 d . . . . .
H8BA H 0.4403 0.1554 1.0106 0.075 Uiso 1 1 calc R U . . .
C9B C 0.5482(8) 0.1181(7) 0.9984(7) 0.061(3) Uani 1 1 d . . . . .
H9BA H 0.5476 0.0857 1.0384 0.074 Uiso 1 1 calc R U . . .
C10B C 0.6123(8) 0.1220(6) 0.9570(7) 0.060(3) Uani 1 1 d . . . . .
H10B H 0.6553 0.0918 0.9679 0.071 Uiso 1 1 calc R U . . .
C11B C 0.6138(6) 0.1699(6) 0.8996(7) 0.052(3) Uani 1 1 d . . . . .
H11B H 0.6577 0.1720 0.8706 0.062 Uiso 1 1 calc R U . . .
C12B C 0.5077(8) 0.2264(6) 0.7612(6) 0.059(3) Uani 1 1 d . . . . .
H12D H 0.5088 0.2583 0.7189 0.088 Uiso 1 1 calc R U . . .
H12E H 0.5298 0.1771 0.7503 0.088 Uiso 1 1 calc R U . . .
H12F H 0.4551 0.2197 0.7767 0.088 Uiso 1 1 calc R U . . .
C13B C 0.3336(14) 0.464(3) 0.7400(17) 0.077(9) Uani 0.506(16) 1 d D U P B 5
H13E H 0.3437 0.4115 0.7246 0.092 Uiso 0.506(16) 1 calc R U P B 5
H13F H 0.3415 0.4978 0.6991 0.092 Uiso 0.506(16) 1 calc R U P B 5
C14B C 0.2533(13) 0.471(2) 0.7659(17) 0.104(7) Uani 0.506(16) 1 d D U P B 5
H14E H 0.2463 0.5191 0.7909 0.125 Uiso 0.506(16) 1 calc R U P B 5
H14F H 0.2418 0.4291 0.7992 0.125 Uiso 0.506(16) 1 calc R U P B 5
C15B C 0.1993(14) 0.466(3) 0.7007(17) 0.132(8) Uani 0.506(16) 1 d D U P B 5
H15E H 0.2181 0.4991 0.6622 0.158 Uiso 0.506(16) 1 calc R U P B 5
H15F H 0.1959 0.4139 0.6830 0.158 Uiso 0.506(16) 1 calc R U P B 5
C16B C 0.1217(15) 0.494(2) 0.727(2) 0.143(9) Uani 0.506(16) 1 d D U P B 5
H16E H 0.1269 0.5426 0.7514 0.171 Uiso 0.506(16) 1 calc R U P B 5
H16F H 0.0867 0.5004 0.6863 0.171 Uiso 0.506(16) 1 calc R U P B 5
C17B C 0.091(2) 0.434(3) 0.777(2) 0.165(10) Uani 0.506(16) 1 d D U P B 5
H17E H 0.1002 0.4494 0.8265 0.198 Uiso 0.506(16) 1 calc R U P B 5
H17F H 0.1163 0.3852 0.7687 0.198 Uiso 0.506(16) 1 calc R U P B 5
C18B C 0.006(2) 0.426(4) 0.765(3) 0.212(17) Uani 0.506(16) 1 d D U P B 5
H18G H -0.0150 0.3877 0.7966 0.317 Uiso 0.506(16) 1 calc R U P B 5
H18H H -0.0195 0.4743 0.7733 0.317 Uiso 0.506(16) 1 calc R U P B 5
H18I H -0.0034 0.4103 0.7156 0.317 Uiso 0.506(16) 1 calc R U P B 5
C13E C 0.3202(19) 0.452(2) 0.760(2) 0.075(9) Uani 0.494(16) 1 d D U P B 6
H13G H 0.2807 0.4372 0.7941 0.090 Uiso 0.494(16) 1 calc R U P B 6
H13H H 0.3364 0.4069 0.7335 0.090 Uiso 0.494(16) 1 calc R U P B 6
C14E C 0.2884(16) 0.5090(16) 0.7098(17) 0.093(7) Uani 0.494(16) 1 d D U P B 6
H14G H 0.3285 0.5262 0.6770 0.112 Uiso 0.494(16) 1 calc R U P B 6
H14H H 0.2696 0.5534 0.7363 0.112 Uiso 0.494(16) 1 calc R U P B 6
C15E C 0.2219(15) 0.473(3) 0.6671(16) 0.122(8) Uani 0.494(16) 1 d D U P B 6
H15G H 0.1985 0.5109 0.6357 0.147 Uiso 0.494(16) 1 calc R U P B 6
H15H H 0.2410 0.4307 0.6378 0.147 Uiso 0.494(16) 1 calc R U P B 6
C16E C 0.1641(17) 0.444(2) 0.720(2) 0.144(8) Uani 0.494(16) 1 d D U P B 6
H16G H 0.1707 0.3889 0.7250 0.172 Uiso 0.494(16) 1 calc R U P B 6
H16H H 0.1747 0.4674 0.7663 0.172 Uiso 0.494(16) 1 calc R U P B 6
C17E C 0.0845(19) 0.460(3) 0.701(2) 0.166(10) Uani 0.494(16) 1 d D U P B 6
H17G H 0.0621 0.4143 0.6785 0.199 Uiso 0.494(16) 1 calc R U P B 6
H17H H 0.0825 0.5014 0.6663 0.199 Uiso 0.494(16) 1 calc R U P B 6
C18E C 0.038(3) 0.481(3) 0.766(3) 0.180(15) Uani 0.494(16) 1 d D U P B 6
H18J H -0.0146 0.4908 0.7524 0.270 Uiso 0.494(16) 1 calc R U P B 6
H18K H 0.0393 0.4392 0.8002 0.270 Uiso 0.494(16) 1 calc R U P B 6
H18L H 0.0597 0.5262 0.7880 0.270 Uiso 0.494(16) 1 calc R U P B 6
C19B C 0.4816(9) 0.6228(7) 0.9079(9) 0.082(4) Uani 1 1 d . . . . .
H19D H 0.5277 0.6092 0.9338 0.123 Uiso 1 1 calc R U . . .
H19E H 0.4929 0.6642 0.8752 0.123 Uiso 1 1 calc R U . . .
H19F H 0.4424 0.6389 0.9413 0.123 Uiso 1 1 calc R U . . .
C1C C 0.5467(7) 0.3372(7) 1.0400(6) 0.054(3) Uani 1 1 d . . . . .
C2C C 0.4310(7) 0.3443(7) 1.0856(7) 0.063(3) Uani 1 1 d . . . . .
H2CA H 0.3877 0.3378 1.1149 0.076 Uiso 1 1 calc R U . . .
C3C C 0.4358(7) 0.3858(7) 1.0251(7) 0.059(3) Uani 1 1 d . . . . .
C4C C 0.6225(7) 0.3171(6) 1.0274(6) 0.051(3) Uani 1 1 d . . . . .
H4CA H 0.6500 0.2860 1.0592 0.061 Uiso 1 1 calc R U . . .
C5C C 0.7324(6) 0.3214(6) 0.9535(6) 0.047(3) Uani 1 1 d . . . . .
H5CA H 0.7326 0.3036 0.9034 0.057 Uiso 1 1 calc R U . . .
C6C C 0.7834(6) 0.3918(6) 0.9565(6) 0.048(3) Uani 1 1 d . . . . .
C7C C 0.7865(7) 0.4340(6) 1.0197(6) 0.057(3) Uani 1 1 d . . . . .
H7CA H 0.7553 0.4205 1.0586 0.068 Uiso 1 1 calc R U . . .
C8C C 0.8345(8) 0.4942(7) 1.0246(8) 0.066(4) Uani 1 1 d . . . . .
H8CA H 0.8358 0.5229 1.0669 0.079 Uiso 1 1 calc R U . . .
C9C C 0.8807(9) 0.5141(8) 0.9700(9) 0.076(4) Uani 1 1 d . . . . .
H9CA H 0.9145 0.5555 0.9745 0.091 Uiso 1 1 calc R U . . .
C10C C 0.8773(8) 0.4724(8) 0.9071(9) 0.081(5) Uani 1 1 d . . . . .
H10C H 0.9087 0.4859 0.8683 0.097 Uiso 1 1 calc R U . . .
C11C C 0.8292(6) 0.4124(7) 0.9016(7) 0.058(3) Uani 1 1 d . . . . .
H11C H 0.8275 0.3844 0.8588 0.069 Uiso 1 1 calc R U . . .
C12C C 0.7672(8) 0.2586(6) 0.9974(8) 0.064(3) Uani 1 1 d . . . . .
H12G H 0.8193 0.2494 0.9816 0.095 Uiso 1 1 calc R U . . .
H12H H 0.7676 0.2735 1.0473 0.095 Uiso 1 1 calc R U . . .
H12I H 0.7372 0.2125 0.9918 0.095 Uiso 1 1 calc R U . . .
C13C C 0.5209(9) 0.2666(9) 1.1545(7) 0.080(4) Uani 1 1 d D . . . .
H13I H 0.5700 0.2415 1.1448 0.097 Uiso 1 1 calc R U . . .
H13J H 0.4818 0.2270 1.1603 0.097 Uiso 1 1 calc R U . . .
C14C C 0.5271(10) 0.3119(9) 1.2226(7) 0.094(5) Uani 1 1 d D . . . .
H14I H 0.5733 0.3438 1.2213 0.113 Uiso 1 1 calc R U . C 7
H14J H 0.4825 0.3454 1.2275 0.113 Uiso 1 1 calc R U . C 7
C15C C 0.5310(12) 0.2588(12) 1.2846(6) 0.138(6) Uani 0.59(3) 1 d D U P D 7
H15I H 0.4901 0.2208 1.2806 0.166 Uiso 0.59(3) 1 calc R U P D 7
H15J H 0.5802 0.2318 1.2840 0.166 Uiso 0.59(3) 1 calc R U P D 7
C16C C 0.523(3) 0.301(2) 1.3527(9) 0.142(9) Uani 0.59(3) 1 d D U P D 7
H16I H 0.4789 0.3354 1.3502 0.171 Uiso 0.59(3) 1 calc R U P D 7
H16J H 0.5690 0.3310 1.3620 0.171 Uiso 0.59(3) 1 calc R U P D 7
C17C C 0.511(3) 0.242(2) 1.4121(12) 0.152(10) Uani 0.59(3) 1 d D U P D 7
H17I H 0.4614 0.2171 1.4066 0.183 Uiso 0.59(3) 1 calc R U P D 7
H17J H 0.5514 0.2037 1.4107 0.183 Uiso 0.59(3) 1 calc R U P D 7
C18C C 0.514(3) 0.285(2) 1.4806(13) 0.163(14) Uani 0.59(3) 1 d D U P D 7
H18M H 0.5065 0.2492 1.5198 0.245 Uiso 0.59(3) 1 calc R U P D 7
H18N H 0.5632 0.3094 1.4854 0.245 Uiso 0.59(3) 1 calc R U P D 7
H18O H 0.4735 0.3227 1.4814 0.245 Uiso 0.59(3) 1 calc R U P D 7
C15F C 0.5310(12) 0.2588(12) 1.2846(6) 0.138(6) Uani 0.41(3) 1 d D U P D 8
H15K H 0.5731 0.2224 1.2784 0.166 Uiso 0.41(3) 1 calc R U P D 8
H15L H 0.4830 0.2303 1.2893 0.166 Uiso 0.41(3) 1 calc R U P D 8
C16F C 0.545(4) 0.308(2) 1.3508(11) 0.144(9) Uani 0.41(3) 1 d D U P D 8
H16K H 0.5905 0.3399 1.3444 0.173 Uiso 0.41(3) 1 calc R U P D 8
H16L H 0.5007 0.3421 1.3590 0.173 Uiso 0.41(3) 1 calc R U P D 8
C17F C 0.555(3) 0.255(3) 1.4135(14) 0.154(10) Uani 0.41(3) 1 d D U P D 8
H17K H 0.5801 0.2811 1.4532 0.184 Uiso 0.41(3) 1 calc R U P D 8
H17L H 0.5866 0.2109 1.3997 0.184 Uiso 0.41(3) 1 calc R U P D 8
C18F C 0.475(3) 0.229(5) 1.434(3) 0.185(17) Uani 0.41(3) 1 d D U P D 8
H18P H 0.4781 0.1945 1.4746 0.277 Uiso 0.41(3) 1 calc R U P D 8
H18Q H 0.4446 0.2733 1.4476 0.277 Uiso 0.41(3) 1 calc R U P D 8
H18R H 0.4510 0.2035 1.3944 0.277 Uiso 0.41(3) 1 calc R U P D 8
C19C C 0.3709(8) 0.4267(9) 0.9931(7) 0.078(4) Uani 1 1 d . . . . .
H19G H 0.3262 0.4214 1.0234 0.117 Uiso 1 1 calc R U . . .
H19H H 0.3837 0.4803 0.9883 0.117 Uiso 1 1 calc R U . . .
H19I H 0.3599 0.4055 0.9464 0.117 Uiso 1 1 calc R U . . .
Fe1 Fe 0.57878(9) 0.42167(8) 0.91230(8) 0.0438(4) Uani 1 1 d . . . . .
N1A N 0.6239(6) 0.5139(5) 0.9719(5) 0.052(2) Uani 1 1 d . . . . .
N2A N 0.6965(6) 0.6163(5) 0.9711(6) 0.059(3) Uani 1 1 d D . . . .
N3A N 0.6631(5) 0.4728(5) 0.8382(5) 0.043(2) Uani 1 1 d . . . . .
N1B N 0.4884(6) 0.4872(5) 0.8669(5) 0.048(2) Uani 1 1 d . . . . .
N2B N 0.3861(6) 0.4849(6) 0.7981(5) 0.060(3) Uani 1 1 d D . . . .
N3B N 0.5253(6) 0.3427(5) 0.8375(5) 0.046(2) Uani 1 1 d . . . . .
N1C N 0.5071(5) 0.3811(5) 0.9972(5) 0.052(2) Uani 1 1 d . . . . .
N2C N 0.5009(6) 0.3144(6) 1.0952(5) 0.062(3) Uani 1 1 d . . . . .
N3C N 0.6533(5) 0.3430(5) 0.9702(5) 0.047(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2613(8) 0.2267(8) 0.7818(7) 0.074(4) Uani 0.555(13) 1 d D U P E 1
O1 O 0.3054(12) 0.1775(10) 0.8254(10) 0.115(7) Uani 0.555(13) 1 d D U P E 1
O2 O 0.3093(11) 0.2786(10) 0.7469(11) 0.119(7) Uani 0.555(13) 1 d D U P E 1
O3 O 0.2073(10) 0.2680(11) 0.8215(9) 0.106(6) Uani 0.555(13) 1 d D U P E 1
O4 O 0.2253(11) 0.1818(10) 0.7286(9) 0.108(7) Uani 0.555(13) 1 d D U P E 1
Cl1' Cl 0.2670(11) 0.2316(10) 0.7851(10) 0.087(6) Uani 0.445(13) 1 d D U P E 2
O1' O 0.2257(15) 0.2783(13) 0.7384(13) 0.133(9) Uani 0.445(13) 1 d D U P E 2
O2' O 0.2179(12) 0.1866(12) 0.8276(10) 0.090(7) Uani 0.445(13) 1 d D U P E 2
O3' O 0.3124(14) 0.1803(13) 0.7432(13) 0.130(9) Uani 0.445(13) 1 d D U P E 2
O4' O 0.3158(11) 0.2763(11) 0.8265(10) 0.087(7) Uani 0.445(13) 1 d D U P E 2
Cl2 Cl 0.7835(8) 0.2290(7) 0.7315(7) 0.078(3) Uani 0.552(19) 1 d D U P F 9
O5 O 0.7056(9) 0.2093(12) 0.7299(13) 0.103(6) Uiso 0.552(19) 1 d D U P F 9
O6 O 0.7972(13) 0.2734(13) 0.7921(10) 0.128(7) Uiso 0.552(19) 1 d D U P F 9
O7 O 0.8319(11) 0.1688(10) 0.7249(13) 0.105(6) Uiso 0.552(19) 1 d D U P F 9
O8 O 0.7951(13) 0.2813(13) 0.6708(10) 0.119(6) Uiso 0.552(19) 1 d D U P F 9
Cl2' Cl 0.7875(9) 0.2316(8) 0.7268(8) 0.082(3) Uani 0.448(19) 1 d D U P F 10
O5' O 0.7118(11) 0.2205(14) 0.6978(14) 0.102(7) Uiso 0.448(19) 1 d D U P F 10
O6' O 0.7826(16) 0.2201(17) 0.8010(9) 0.131(7) Uiso 0.448(19) 1 d D U P F 10
O7' O 0.8354(11) 0.1790(11) 0.6946(12) 0.073(6) Uiso 0.448(19) 1 d D U P F 10
O8' O 0.8113(13) 0.3066(10) 0.7123(15) 0.107(7) Uiso 0.448(19) 1 d D U P F 10


_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
C1A N1A 1.319(15) . ?
C1A N2A 1.390(14) . ?
C1A C4A 1.440(16) . ?
C2A C3A 1.302(18) . ?
C2A N2A 1.366(17) . ?
C2A H2AA 0.9500 . ?
C3A N1A 1.386(15) . ?
C3A C19A 1.459(19) . ?
C4A N3A 1.261(14) . ?
C4A H4AA 0.9500 . ?
C5A N3A 1.486(13) . ?
C5A C12A 1.523(15) . ?
C5A C6A 1.522(15) . ?
C5A H5AA 1.0000 . ?
C6A C11A 1.388(15) . ?
C6A C7A 1.389(15) . ?
C7A C8A 1.353(16) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.371(17) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.386(17) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.392(17) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A N2A 1.47(2) . ?
C13A C14A 1.53(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.50(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.50(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.52(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.49(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C13D N2A 1.46(2) . ?
C13D C14D 1.48(2) . ?
C13D H13C 0.9900 . ?
C13D H13D 0.9900 . ?
C14D C15D 1.52(2) . ?
C14D H14C 0.9900 . ?
C14D H14D 0.9900 . ?
C15D C16D 1.55(3) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C16D C17D 1.52(3) . ?
C16D H16C 0.9900 . ?
C16D H16D 0.9900 . ?
C17D C18D 1.52(3) . ?
C17D H17C 0.9900 . ?
C17D H17D 0.9900 . ?
C18D H18D 0.9800 . ?
C18D H18E 0.9800 . ?
C18D H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B N1B 1.312(14) . ?
C1B N2B 1.374(14) . ?
C1B C4B 1.446(16) . ?
C2B C3B 1.364(17) . ?
C2B N2B 1.381(15) . ?
C2B H2BA 0.9500 . ?
C3B N1B 1.373(13) . ?
C3B C19B 1.473(18) . ?
C4B N3B 1.276(14) . ?
C4B H4BA 0.9500 . ?
C5B C12B 1.485(15) . ?
C5B C6B 1.498(14) . ?
C5B N3B 1.533(13) . ?
C5B H5BA 1.0000 . ?
C6B C7B 1.391(15) . ?
C6B C11B 1.398(14) . ?
C7B C8B 1.391(16) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.372(18) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.378(17) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.382(17) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B N2B 1.48(2) . ?
C13B C14B 1.50(3) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
C14B C15B 1.56(2) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C15B C16B 1.53(3) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C16B C17B 1.52(3) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C17B C18B 1.52(3) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C13E N2B 1.48(2) . ?
C13E C14E 1.49(2) . ?
C13E H13G 0.9900 . ?
C13E H13H 0.9900 . ?
C14E C15E 1.56(2) . ?
C14E H14G 0.9900 . ?
C14E H14H 0.9900 . ?
C15E C16E 1.51(3) . ?
C15E H15G 0.9900 . ?
C15E H15H 0.9900 . ?
C16E C17E 1.47(3) . ?
C16E H16G 0.9900 . ?
C16E H16H 0.9900 . ?
C17E C18E 1.53(3) . ?
C17E H17G 0.9900 . ?
C17E H17H 0.9900 . ?
C18E H18J 0.9800 . ?
C18E H18K 0.9800 . ?
C18E H18L 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C1C N1C 1.323(15) . ?
C1C N2C 1.382(15) . ?
C1C C4C 1.404(17) . ?
C2C N2C 1.355(16) . ?
C2C C3C 1.365(17) . ?
C2C H2CA 0.9500 . ?
C3C N1C 1.364(15) . ?
C3C C19C 1.486(18) . ?
C4C N3C 1.295(14) . ?
C4C H4CA 0.9500 . ?
C5C N3C 1.480(14) . ?
C5C C12C 1.519(16) . ?
C5C C6C 1.539(16) . ?
C5C H5CA 1.0000 . ?
C6C C11C 1.366(16) . ?
C6C C7C 1.413(15) . ?
C7C C8C 1.367(17) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.361(19) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.40(2) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.365(18) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
C13C N2C 1.450(16) . ?
C13C C14C 1.524(16) . ?
C13C H13I 0.9900 . ?
C13C H13J 0.9900 . ?
C14C C15F 1.507(17) . ?
C14C C15C 1.507(17) . ?
C14C H14I 0.9900 . ?
C14C H14J 0.9900 . ?
C15C C16C 1.50(2) . ?
C15C H15I 0.9900 . ?
C15C H15J 0.9900 . ?
C16C C17C 1.54(2) . ?
C16C H16I 0.9900 . ?
C16C H16J 0.9900 . ?
C17C C18C 1.50(3) . ?
C17C H17I 0.9900 . ?
C17C H17J 0.9900 . ?
C18C H18M 0.9800 . ?
C18C H18N 0.9800 . ?
C18C H18O 0.9800 . ?
C15F C16F 1.55(3) . ?
C15F H15K 0.9900 . ?
C15F H15L 0.9900 . ?
C16F C17F 1.53(3) . ?
C16F H16K 0.9900 . ?
C16F H16L 0.9900 . ?
C17F C18F 1.54(3) . ?
C17F H17K 0.9900 . ?
C17F H17L 0.9900 . ?
C18F H18P 0.9800 . ?
C18F H18Q 0.9800 . ?
C18F H18R 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
Fe1 N1A 2.139(10) . ?
Fe1 N1B 2.151(10) . ?
Fe1 N1C 2.169(10) . ?
Fe1 N3B 2.203(9) . ?
Fe1 N3C 2.208(9) . ?
Fe1 N3A 2.237(9) . ?
Cl1 O2 1.414(15) . ?
Cl1 O3 1.417(15) . ?
Cl1 O1 1.431(15) . ?
Cl1 O4 1.434(15) . ?
Cl1' O4' 1.407(17) . ?
Cl1' O1' 1.414(17) . ?
Cl1' O2' 1.427(16) . ?
Cl1' O3' 1.449(17) . ?
Cl2 O7 1.371(14) . ?
Cl2 O6 1.414(15) . ?
Cl2 O5 1.417(14) . ?
Cl2 O8 1.492(15) . ?
Cl2' O7' 1.398(15) . ?
Cl2' O8' 1.421(16) . ?
Cl2' O6' 1.424(16) . ?
Cl2' O5' 1.458(16) . ?

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
N1A C1A N2A 110.1(10) . . ?
N1A C1A C4A 122.2(11) . . ?
N2A C1A C4A 127.6(11) . . ?
C3A C2A N2A 107.2(12) . . ?
C3A C2A H2AA 126.4 . . ?
N2A C2A H2AA 126.4 . . ?
C2A C3A N1A 111.7(13) . . ?
C2A C3A C19A 125.5(13) . . ?
N1A C3A C19A 122.7(12) . . ?
N3A C4A C1A 117.4(11) . . ?
N3A C4A H4AA 121.3 . . ?
C1A C4A H4AA 121.3 . . ?
N3A C5A C12A 116.3(9) . . ?
N3A C5A C6A 109.0(8) . . ?
C12A C5A C6A 110.3(9) . . ?
N3A C5A H5AA 106.9 . . ?
C12A C5A H5AA 106.9 . . ?
C6A C5A H5AA 106.9 . . ?
C11A C6A C7A 117.8(10) . . ?
C11A C6A C5A 119.6(10) . . ?
C7A C6A C5A 122.4(10) . . ?
C8A C7A C6A 121.7(11) . . ?
C8A C7A H7AA 119.1 . . ?
C6A C7A H7AA 119.1 . . ?
C7A C8A C9A 120.4(11) . . ?
C7A C8A H8AA 119.8 . . ?
C9A C8A H8AA 119.8 . . ?
C8A C9A C10A 120.0(12) . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C9A C10A C11A 119.1(12) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C6A C11A C10A 120.8(11) . . ?
C6A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C5A C12A H12A 109.5 . . ?
C5A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C5A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A C14A 110(2) . . ?
N2A C13A H13A 109.7 . . ?
C14A C13A H13A 109.7 . . ?
N2A C13A H13B 109.7 . . ?
C14A C13A H13B 109.7 . . ?
H13A C13A H13B 108.2 . . ?
C15A C14A C13A 111(2) . . ?
C15A C14A H14A 109.4 . . ?
C13A C14A H14A 109.4 . . ?
C15A C14A H14B 109.4 . . ?
C13A C14A H14B 109.4 . . ?
H14A C14A H14B 108.0 . . ?
C16A C15A C14A 113(2) . . ?
C16A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
C16A C15A H15B 108.9 . . ?
C14A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C15A C16A C17A 111(2) . . ?
C15A C16A H16A 109.4 . . ?
C17A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
C17A C16A H16B 109.4 . . ?
H16A C16A H16B 108.0 . . ?
C18A C17A C16A 113(3) . . ?
C18A C17A H17A 109.1 . . ?
C16A C17A H17A 109.1 . . ?
C18A C17A H17B 109.1 . . ?
C16A C17A H17B 109.1 . . ?
H17A C17A H17B 107.8 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N2A C13D C14D 119(3) . . ?
N2A C13D H13C 107.7 . . ?
C14D C13D H13C 107.7 . . ?
N2A C13D H13D 107.7 . . ?
C14D C13D H13D 107.7 . . ?
H13C C13D H13D 107.1 . . ?
C13D C14D C15D 113(2) . . ?
C13D C14D H14C 108.9 . . ?
C15D C14D H14C 108.9 . . ?
C13D C14D H14D 108.9 . . ?
C15D C14D H14D 108.9 . . ?
H14C C14D H14D 107.7 . . ?
C14D C15D C16D 108(2) . . ?
C14D C15D H15C 110.1 . . ?
C16D C15D H15C 110.1 . . ?
C14D C15D H15D 110.1 . . ?
C16D C15D H15D 110.1 . . ?
H15C C15D H15D 108.5 . . ?
C17D C16D C15D 109(2) . . ?
C17D C16D H16C 109.9 . . ?
C15D C16D H16C 109.9 . . ?
C17D C16D H16D 109.9 . . ?
C15D C16D H16D 109.9 . . ?
H16C C16D H16D 108.3 . . ?
C16D C17D C18D 109(2) . . ?
C16D C17D H17C 109.8 . . ?
C18D C17D H17C 109.8 . . ?
C16D C17D H17D 109.8 . . ?
C18D C17D H17D 109.8 . . ?
H17C C17D H17D 108.2 . . ?
C17D C18D H18D 109.5 . . ?
C17D C18D H18E 109.5 . . ?
H18D C18D H18E 109.5 . . ?
C17D C18D H18F 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18E C18D H18F 109.5 . . ?
C3A C19A H19A 109.5 . . ?
C3A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C3A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N1B C1B N2B 112.0(10) . . ?
N1B C1B C4B 122.7(11) . . ?
N2B C1B C4B 125.3(11) . . ?
C3B C2B N2B 106.4(10) . . ?
C3B C2B H2BA 126.8 . . ?
N2B C2B H2BA 126.8 . . ?
C2B C3B N1B 110.1(11) . . ?
C2B C3B C19B 124.6(11) . . ?
N1B C3B C19B 125.3(12) . . ?
N3B C4B C1B 115.3(11) . . ?
N3B C4B H4BA 122.3 . . ?
C1B C4B H4BA 122.3 . . ?
C12B C5B C6B 110.6(9) . . ?
C12B C5B N3B 114.4(10) . . ?
C6B C5B N3B 108.7(8) . . ?
C12B C5B H5BA 107.7 . . ?
C6B C5B H5BA 107.7 . . ?
N3B C5B H5BA 107.7 . . ?
C7B C6B C11B 118.4(10) . . ?
C7B C6B C5B 121.7(10) . . ?
C11B C6B C5B 119.7(10) . . ?
C6B C7B C8B 121.0(11) . . ?
C6B C7B H7BA 119.5 . . ?
C8B C7B H7BA 119.5 . . ?
C9B C8B C7B 119.2(13) . . ?
C9B C8B H8BA 120.4 . . ?
C7B C8B H8BA 120.4 . . ?
C8B C9B C10B 121.2(12) . . ?
C8B C9B H9BA 119.4 . . ?
C10B C9B H9BA 119.4 . . ?
C9B C10B C11B 119.6(12) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C6B 120.6(12) . . ?
C10B C11B H11B 119.7 . . ?
C6B C11B H11B 119.7 . . ?
C5B C12B H12D 109.5 . . ?
C5B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C5B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C13B C14B 109(2) . . ?
N2B C13B H13E 109.9 . . ?
C14B C13B H13E 109.9 . . ?
N2B C13B H13F 109.9 . . ?
C14B C13B H13F 109.9 . . ?
H13E C13B H13F 108.3 . . ?
C13B C14B C15B 108(2) . . ?
C13B C14B H14E 110.1 . . ?
C15B C14B H14E 110.1 . . ?
C13B C14B H14F 110.1 . . ?
C15B C14B H14F 110.1 . . ?
H14E C14B H14F 108.4 . . ?
C16B C15B C14B 106(2) . . ?
C16B C15B H15E 110.5 . . ?
C14B C15B H15E 110.5 . . ?
C16B C15B H15F 110.5 . . ?
C14B C15B H15F 110.5 . . ?
H15E C15B H15F 108.7 . . ?
C17B C16B C15B 108(2) . . ?
C17B C16B H16E 110.2 . . ?
C15B C16B H16E 110.2 . . ?
C17B C16B H16F 110.2 . . ?
C15B C16B H16F 110.2 . . ?
H16E C16B H16F 108.5 . . ?
C16B C17B C18B 109(2) . . ?
C16B C17B H17E 109.9 . . ?
C18B C17B H17E 109.9 . . ?
C16B C17B H17F 109.9 . . ?
C18B C17B H17F 109.9 . . ?
H17E C17B H17F 108.3 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C13E C14E 110(2) . . ?
N2B C13E H13G 109.6 . . ?
C14E C13E H13G 109.6 . . ?
N2B C13E H13H 109.6 . . ?
C14E C13E H13H 109.6 . . ?
H13G C13E H13H 108.1 . . ?
C13E C14E C15E 109.7(19) . . ?
C13E C14E H14G 109.7 . . ?
C15E C14E H14G 109.7 . . ?
C13E C14E H14H 109.7 . . ?
C15E C14E H14H 109.7 . . ?
H14G C14E H14H 108.2 . . ?
C16E C15E C14E 107.6(19) . . ?
C16E C15E H15G 110.2 . . ?
C14E C15E H15G 110.2 . . ?
C16E C15E H15H 110.2 . . ?
C14E C15E H15H 110.2 . . ?
H15G C15E H15H 108.5 . . ?
C17E C16E C15E 115(2) . . ?
C17E C16E H16G 108.6 . . ?
C15E C16E H16G 108.6 . . ?
C17E C16E H16H 108.6 . . ?
C15E C16E H16H 108.6 . . ?
H16G C16E H16H 107.6 . . ?
C16E C17E C18E 111(3) . . ?
C16E C17E H17G 109.4 . . ?
C18E C17E H17G 109.4 . . ?
C16E C17E H17H 109.4 . . ?
C18E C17E H17H 109.4 . . ?
H17G C17E H17H 108.0 . . ?
C17E C18E H18J 109.5 . . ?
C17E C18E H18K 109.5 . . ?
H18J C18E H18K 109.5 . . ?
C17E C18E H18L 109.5 . . ?
H18J C18E H18L 109.5 . . ?
H18K C18E H18L 109.5 . . ?
C3B C19B H19D 109.5 . . ?
C3B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C3B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N1C C1C N2C 109.1(11) . . ?
N1C C1C C4C 123.2(11) . . ?
N2C C1C C4C 127.6(11) . . ?
N2C C2C C3C 105.4(11) . . ?
N2C C2C H2CA 127.3 . . ?
C3C C2C H2CA 127.3 . . ?
N1C C3C C2C 110.5(12) . . ?
N1C C3C C19C 125.5(12) . . ?
C2C C3C C19C 123.9(12) . . ?
N3C C4C C1C 116.8(11) . . ?
N3C C4C H4CA 121.6 . . ?
C1C C4C H4CA 121.6 . . ?
N3C C5C C12C 117.0(10) . . ?
N3C C5C C6C 109.4(9) . . ?
C12C C5C C6C 109.7(9) . . ?
N3C C5C H5CA 106.7 . . ?
C12C C5C H5CA 106.7 . . ?
C6C C5C H5CA 106.7 . . ?
C11C C6C C7C 118.8(11) . . ?
C11C C6C C5C 122.3(10) . . ?
C7C C6C C5C 118.8(10) . . ?
C8C C7C C6C 119.6(12) . . ?
C8C C7C H7CA 120.2 . . ?
C6C C7C H7CA 120.2 . . ?
C9C C8C C7C 121.5(13) . . ?
C9C C8C H8CA 119.3 . . ?
C7C C8C H8CA 119.3 . . ?
C8C C9C C10C 118.9(13) . . ?
C8C C9C H9CA 120.6 . . ?
C10C C9C H9CA 120.6 . . ?
C11C C10C C9C 120.1(14) . . ?
C11C C10C H10C 119.9 . . ?
C9C C10C H10C 119.9 . . ?
C10C C11C C6C 121.1(13) . . ?
C10C C11C H11C 119.5 . . ?
C6C C11C H11C 119.5 . . ?
C5C C12C H12G 109.5 . . ?
C5C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C5C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N2C C13C C14C 111.5(12) . . ?
N2C C13C H13I 109.3 . . ?
C14C C13C H13I 109.3 . . ?
N2C C13C H13J 109.3 . . ?
C14C C13C H13J 109.3 . . ?
H13I C13C H13J 108.0 . . ?
C15F C14C C13C 109.5(13) . . ?
C15C C14C C13C 109.5(13) . . ?
C15C C14C H14I 109.8 . . ?
C13C C14C H14I 109.8 . . ?
C15C C14C H14J 109.8 . . ?
C13C C14C H14J 109.8 . . ?
H14I C14C H14J 108.2 . . ?
C16C C15C C14C 110.8(18) . . ?
C16C C15C H15I 109.5 . . ?
C14C C15C H15I 109.5 . . ?
C16C C15C H15J 109.5 . . ?
C14C C15C H15J 109.5 . . ?
H15I C15C H15J 108.1 . . ?
C15C C16C C17C 108(2) . . ?
C15C C16C H16I 110.1 . . ?
C17C C16C H16I 110.1 . . ?
C15C C16C H16J 110.1 . . ?
C17C C16C H16J 110.1 . . ?
H16I C16C H16J 108.4 . . ?
C18C C17C C16C 107(2) . . ?
C18C C17C H17I 110.3 . . ?
C16C C17C H17I 110.3 . . ?
C18C C17C H17J 110.3 . . ?
C16C C17C H17J 110.3 . . ?
H17I C17C H17J 108.6 . . ?
C17C C18C H18M 109.5 . . ?
C17C C18C H18N 109.5 . . ?
H18M C18C H18N 109.5 . . ?
C17C C18C H18O 109.5 . . ?
H18M C18C H18O 109.5 . . ?
H18N C18C H18O 109.5 . . ?
C14C C15F C16F 106.4(19) . . ?
C14C C15F H15K 110.5 . . ?
C16F C15F H15K 110.5 . . ?
C14C C15F H15L 110.5 . . ?
C16F C15F H15L 110.5 . . ?
H15K C15F H15L 108.6 . . ?
C17F C16F C15F 107(2) . . ?
C17F C16F H16K 110.3 . . ?
C15F C16F H16K 110.3 . . ?
C17F C16F H16L 110.3 . . ?
C15F C16F H16L 110.3 . . ?
H16K C16F H16L 108.6 . . ?
C16F C17F C18F 106(2) . . ?
C16F C17F H17K 110.6 . . ?
C18F C17F H17K 110.6 . . ?
C16F C17F H17L 110.6 . . ?
C18F C17F H17L 110.6 . . ?
H17K C17F H17L 108.7 . . ?
C17F C18F H18P 109.5 . . ?
C17F C18F H18Q 109.5 . . ?
H18P C18F H18Q 109.5 . . ?
C17F C18F H18R 109.5 . . ?
H18P C18F H18R 109.5 . . ?
H18Q C18F H18R 109.5 . . ?
C3C C19C H19G 109.5 . . ?
C3C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C3C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
N1A Fe1 N1B 94.2(3) . . ?
N1A Fe1 N1C 94.5(4) . . ?
N1B Fe1 N1C 92.5(4) . . ?
N1A Fe1 N3B 169.5(3) . . ?
N1B Fe1 N3B 76.6(3) . . ?
N1C Fe1 N3B 91.0(3) . . ?
N1A Fe1 N3C 89.9(3) . . ?
N1B Fe1 N3C 168.7(4) . . ?
N1C Fe1 N3C 76.6(4) . . ?
N3B Fe1 N3C 100.0(3) . . ?
N1A Fe1 N3A 76.9(3) . . ?
N1B Fe1 N3A 91.3(3) . . ?
N1C Fe1 N3A 170.9(4) . . ?
N3B Fe1 N3A 98.0(3) . . ?
N3C Fe1 N3A 99.9(3) . . ?
C1A N1A C3A 104.7(10) . . ?
C1A N1A Fe1 110.7(7) . . ?
C3A N1A Fe1 144.6(9) . . ?
C2A N2A C1A 106.2(11) . . ?
C2A N2A C13D 135.4(19) . . ?
C1A N2A C13D 118.4(18) . . ?
C2A N2A C13A 123(2) . . ?
C1A N2A C13A 131(2) . . ?
C4A N3A C5A 119.9(10) . . ?
C4A N3A Fe1 112.1(8) . . ?
C5A N3A Fe1 127.9(7) . . ?
C1B N1B C3B 105.7(10) . . ?
C1B N1B Fe1 110.7(7) . . ?
C3B N1B Fe1 143.5(9) . . ?
C1B N2B C2B 105.8(10) . . ?
C1B N2B C13B 129.2(19) . . ?
C2B N2B C13B 124(2) . . ?
C1B N2B C13E 126.2(17) . . ?
C2B N2B C13E 126.7(19) . . ?
C4B N3B C5B 118.5(10) . . ?
C4B N3B Fe1 114.3(7) . . ?
C5B N3B Fe1 127.3(7) . . ?
C1C N1C C3C 106.6(11) . . ?
C1C N1C Fe1 110.0(8) . . ?
C3C N1C Fe1 143.4(9) . . ?
C2C N2C C1C 108.4(11) . . ?
C2C N2C C13C 123.6(11) . . ?
C1C N2C C13C 128.0(12) . . ?
C4C N3C C5C 118.8(10) . . ?
C4C N3C Fe1 113.0(8) . . ?
C5C N3C Fe1 128.2(8) . . ?
O2 Cl1 O3 108.4(12) . . ?
O2 Cl1 O1 110.0(13) . . ?
O3 Cl1 O1 111.9(13) . . ?
O2 Cl1 O4 107.2(13) . . ?
O3 Cl1 O4 111.2(12) . . ?
O1 Cl1 O4 108.0(12) . . ?
O4' Cl1' O1' 109.5(14) . . ?
O4' Cl1' O2' 111.8(14) . . ?
O1' Cl1' O2' 111.6(15) . . ?
O4' Cl1' O3' 108.8(15) . . ?
O1' Cl1' O3' 108.0(15) . . ?
O2' Cl1' O3' 107.1(14) . . ?
O7 Cl2 O6 113.7(13) . . ?
O7 Cl2 O5 114.2(12) . . ?
O6 Cl2 O5 108.7(13) . . ?
O7 Cl2 O8 109.1(13) . . ?
O6 Cl2 O8 104.9(12) . . ?
O5 Cl2 O8 105.6(12) . . ?
O7' Cl2' O8' 111.3(13) . . ?
O7' Cl2' O6' 111.8(13) . . ?
O8' Cl2' O6' 110.1(14) . . ?
O7' Cl2' O5' 107.4(13) . . ?
O8' Cl2' O5' 108.9(13) . . ?
O6' Cl2' O5' 107.3(13) . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.084

