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

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

data_11133_0m
_database_code_depnum_ccdc_archive 'CCDC 2111623'
loop_
_audit_author_name
_audit_author_address
'Gregory Rohde'
;Marshall School
United States of America
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-29 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         
'C54 H74 Fe2 N8 O8, 4(Cl O4), 4(C2 H3 N), 0.895(H2 O)'
_chemical_formula_sum            'C62 H87.79 Cl4 Fe2 N12 O24.90'
_chemical_formula_weight         1653.05

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

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

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

_cell_length_a                   11.6840(13)
_cell_length_b                   13.3450(15)
_cell_length_c                   25.013(3)
_cell_angle_alpha                75.1520(10)
_cell_angle_beta                 84.9130(10)
_cell_angle_gamma                87.7530(10)
_cell_volume                     3754.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9358
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             1726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33117
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16744
_reflns_number_gt                10659
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury 3.3 (Build RC5)
POV-Ray for Windows- version 3.7.0.msvc10.win64
;
_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)+(0.0707P)²+1.7414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16744
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.2104(2) 0.1773(2) 0.52415(13) 0.0391(5) Uani 0.787(8) 1 d D . P A 1
O17 O 0.2359(6) 0.2769(3) 0.5309(3) 0.0489(8) Uani 0.787(8) 1 d D . P A 1
O18 O 0.1519(5) 0.1908(3) 0.47566(14) 0.0760(15) Uani 0.787(8) 1 d D . P A 1
O19 O 0.3135(3) 0.1211(3) 0.5195(3) 0.101(3) Uani 0.787(8) 1 d D . P A 1
O20 O 0.1393(5) 0.1249(6) 0.57072(16) 0.0940(19) Uani 0.787(8) 1 d D . P A 1
Cl4' Cl 0.2199(9) 0.1796(9) 0.5347(5) 0.0391(5) Uani 0.213(8) 1 d D . P A 2
O17' O 0.238(2) 0.2837(11) 0.5354(11) 0.0489(8) Uani 0.213(8) 1 d D . P A 2
O18' O 0.2183(17) 0.1734(14) 0.4792(5) 0.0760(15) Uani 0.213(8) 1 d D . P A 2
O19' O 0.3096(13) 0.1160(12) 0.5600(8) 0.101(3) Uani 0.213(8) 1 d D . P A 2
O20' O 0.1135(12) 0.146(2) 0.5642(8) 0.0940(19) Uani 0.213(8) 1 d D . P A 2
Cl2 Cl 0.1010(5) 0.1985(5) 0.0629(2) 0.0512(6) Uani 0.463(3) 1 d D . P B 1
O9 O 0.2151(5) 0.2302(10) 0.0449(4) 0.114(3) Uani 0.463(3) 1 d D . P B 1
O10 O 0.0289(7) 0.2381(7) 0.0196(3) 0.118(3) Uani 0.463(3) 1 d D . P B 1
O11 O 0.0974(10) 0.0889(5) 0.0781(4) 0.121(3) Uani 0.463(3) 1 d D . P B 1
O12 O 0.0628(7) 0.2365(7) 0.1094(3) 0.099(3) Uani 0.463(3) 1 d D . P B 1
Cl2' Cl 0.1040(6) 0.2171(6) 0.0580(3) 0.0512(6) Uani 0.336(3) 1 d D . P C 2
O9' O 0.2251(6) 0.2198(13) 0.0566(6) 0.114(3) Uani 0.336(3) 1 d D . P C 2
O10' O 0.0720(10) 0.2016(10) 0.0075(4) 0.118(3) Uani 0.336(3) 1 d D . P C 2
O11' O 0.0625(13) 0.1350(8) 0.1026(4) 0.121(3) Uani 0.336(3) 1 d D . P C 2
O12' O 0.0563(10) 0.3121(7) 0.0654(5) 0.099(3) Uani 0.336(3) 1 d D . P C 2
Cl2" Cl 0.1137(10) 0.2082(9) 0.0592(4) 0.0512(6) Uani 0.201(3) 1 d D . P D 3
O9" O 0.1531(13) 0.2034(14) 0.1117(4) 0.114(3) Uani 0.201(3) 1 d D . P D 3
O10" O 0.0223(14) 0.2814(14) 0.0492(8) 0.118(3) Uani 0.201(3) 1 d D . P D 3
O11" O 0.075(2) 0.1095(11) 0.0586(8) 0.121(3) Uani 0.201(3) 1 d D . P D 3
O12" O 0.2046(14) 0.2385(18) 0.0176(5) 0.099(3) Uani 0.201(3) 1 d D . P D 3
Cl1 Cl 0.25102(10) 0.50764(9) 0.21382(5) 0.0499(4) Uani 0.896(3) 1 d D . P E 1
O5 O 0.2968(3) 0.5711(2) 0.16286(10) 0.0731(11) Uani 0.896(3) 1 d D . P E 1
O6 O 0.2373(4) 0.40585(18) 0.20859(13) 0.123(2) Uani 0.896(3) 1 d D . P E 1
O7 O 0.1432(2) 0.5482(3) 0.22948(17) 0.143(2) Uani 0.896(3) 1 d D . P E 1
O8 O 0.3264(3) 0.5048(3) 0.25554(11) 0.0772(12) Uani 0.896(3) 1 d D . P E 1
O21 O 0.2254(2) 0.4121(2) 0.09831(11) 0.0420(8) Uani 0.896(3) 1 d . . P E 1
H2O H 0.2149 0.4155 0.1319 0.050 Uiso 0.896(3) 1 d R U P E 1
H3O H 0.1919 0.3624 0.0910 0.050 Uiso 0.896(3) 1 d R U P E 1
Cl1' Cl 0.2583(10) 0.4823(10) 0.1722(5) 0.085(5) Uani 0.104(3) 1 d D . P E 2
O7' O 0.1514(13) 0.470(3) 0.2042(11) 0.143(2) Uani 0.104(3) 1 d D . P E 2
O8' O 0.3439(17) 0.4238(18) 0.2037(9) 0.0772(12) Uani 0.104(3) 1 d D . P E 2
O6' O 0.250(3) 0.4474(19) 0.1238(7) 0.123(2) Uani 0.104(3) 1 d D . P E 2
O5' O 0.288(3) 0.5883(10) 0.1568(11) 0.0731(11) Uani 0.104(3) 1 d D . P E 2
Cl3 Cl 0.6223(3) 0.5693(3) 0.36004(13) 0.0600(4) Uani 0.793(12) 1 d D . P F 1
O13 O 0.5672(6) 0.6673(4) 0.3522(3) 0.1076(16) Uani 0.793(12) 1 d D . P F 1
O14 O 0.6721(7) 0.5431(5) 0.4115(2) 0.104(2) Uani 0.793(12) 1 d D . P F 1
O15 O 0.5405(4) 0.4937(5) 0.3598(3) 0.114(2) Uani 0.793(12) 1 d D . P F 1
O16 O 0.7092(5) 0.5710(5) 0.3168(2) 0.106(2) Uani 0.793(12) 1 d D . P F 1
Cl3' Cl 0.6149(11) 0.5737(13) 0.3621(5) 0.0600(4) Uani 0.207(12) 1 d D . P F 2
O13' O 0.551(2) 0.6680(16) 0.3496(13) 0.1076(16) Uani 0.207(12) 1 d D . P F 2
O14' O 0.607(2) 0.531(2) 0.4202(5) 0.104(2) Uani 0.207(12) 1 d D . P F 2
O15' O 0.5699(19) 0.503(2) 0.3361(9) 0.114(2) Uani 0.207(12) 1 d D . P F 2
O16' O 0.7315(13) 0.5921(19) 0.3427(10) 0.106(2) Uani 0.207(12) 1 d D . P F 2
Fe1 Fe 0.07449(4) 0.55109(4) 0.44810(2) 0.02327(12) Uani 1 1 d . . . . .
O1 O -0.07899(19) 0.56174(19) 0.48232(9) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.3619(3) 0.8488(3) 0.53614(19) 0.0794(11) Uani 1 1 d . . . . .
O3 O 0.0629(3) 0.8723(2) 0.22067(11) 0.0561(8) Uani 1 1 d . . . . .
O4 O 0.0542(2) 0.2313(2) 0.30776(11) 0.0504(7) Uani 1 1 d . . . . .
N1 N 0.2477(2) 0.5385(2) 0.41355(11) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.1652(2) 0.6560(2) 0.47854(11) 0.0273(6) Uani 1 1 d . . . . .
N3 N 0.0622(2) 0.6626(2) 0.37334(10) 0.0268(6) Uani 1 1 d . . . . .
N4 N 0.0596(2) 0.4466(2) 0.39909(10) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.3241(3) 0.5503(3) 0.45622(14) 0.0293(7) Uani 1 1 d . . . . .
H1A H 0.4040 0.5624 0.4395 0.035 Uiso 1 1 calc R U . . .
H1B H 0.3234 0.4865 0.4870 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2800(3) 0.6412(3) 0.47777(14) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.3512(3) 0.7031(3) 0.49680(17) 0.0448(10) Uani 1 1 d . . . . .
C4 C 0.2983(4) 0.7836(3) 0.51664(19) 0.0503(11) Uani 1 1 d . . . . .
C5 C 0.1798(3) 0.8009(3) 0.51739(16) 0.0423(9) Uani 1 1 d . . . . .
C6 C 0.1169(3) 0.7343(3) 0.49804(14) 0.0346(8) Uani 1 1 d . . . . .
H6A H 0.0359 0.7441 0.4985 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4797(4) 0.6843(4) 0.4957(3) 0.0782(17) Uani 1 1 d . . . . .
H7A H 0.5160 0.7402 0.5066 0.117 Uiso 1 1 calc R U . . .
H7B H 0.5100 0.6825 0.4581 0.117 Uiso 1 1 calc R U . . .
H7C H 0.4963 0.6178 0.5217 0.117 Uiso 1 1 calc R U . . .
C8 C 0.4145(9) 0.9228(10) 0.5011(6) 0.107(5) Uani 0.547(10) 1 d . . P G 1
H8A H 0.3605 0.9805 0.4888 0.160 Uiso 0.547(10) 1 calc R U P G 1
H8B H 0.4468 0.8985 0.4691 0.160 Uiso 0.547(10) 1 calc R U P G 1
H8C H 0.4767 0.9463 0.5186 0.160 Uiso 0.547(10) 1 calc R U P G 1
C8C C 0.4346(10) 0.8176(11) 0.5741(5) 0.082(5) Uani 0.453(10) 1 d . . P G 2
H8CA H 0.5116 0.8420 0.5587 0.123 Uiso 0.453(10) 1 calc R U P G 2
H8CB H 0.4357 0.7417 0.5860 0.123 Uiso 0.453(10) 1 calc R U P G 2
H8CC H 0.4110 0.8458 0.6060 0.123 Uiso 0.453(10) 1 calc R U P G 2
C9 C 0.1215(4) 0.8874(3) 0.5391(2) 0.0599(12) Uani 1 1 d . . . . .
H9A H 0.1364 0.8778 0.5781 0.090 Uiso 1 1 calc R U . . .
H9B H 0.0385 0.8863 0.5362 0.090 Uiso 1 1 calc R U . . .
H9C H 0.1518 0.9542 0.5172 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2676(3) 0.6242(3) 0.36188(13) 0.0319(8) Uani 1 1 d . . . . .
H10A H 0.3061 0.5947 0.3323 0.038 Uiso 1 1 calc R U . . .
H10B H 0.3207 0.6744 0.3692 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1596(3) 0.6825(3) 0.34060(13) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.1653(3) 0.7529(3) 0.28882(14) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.0620(3) 0.8027(3) 0.27200(15) 0.0393(9) Uani 1 1 d . . . . .
C14 C -0.0408(3) 0.7794(3) 0.30430(15) 0.0374(8) Uani 1 1 d . . . . .
C15 C -0.0361(3) 0.7102(3) 0.35452(14) 0.0342(8) Uani 1 1 d . . . . .
H15A H -0.1054 0.6943 0.3776 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2763(3) 0.7762(3) 0.25399(16) 0.0507(11) Uani 1 1 d . . . . .
H16A H 0.2634 0.8297 0.2200 0.076 Uiso 1 1 calc R U . . .
H16B H 0.3069 0.7131 0.2444 0.076 Uiso 1 1 calc R U . . .
H16C H 0.3315 0.8010 0.2748 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0670(5) 0.9782(4) 0.2233(2) 0.0737(15) Uani 1 1 d . . . . .
H17A H 0.0660 1.0240 0.1858 0.111 Uiso 1 1 calc R U . . .
H17B H 0.1376 0.9889 0.2394 0.111 Uiso 1 1 calc R U . . .
H17C H 0.0002 0.9941 0.2465 0.111 Uiso 1 1 calc R U . . .
C18 C -0.1542(4) 0.8280(3) 0.28540(17) 0.0524(11) Uani 1 1 d . . . . .
H18A H -0.2174 0.7855 0.3068 0.079 Uiso 1 1 calc R U . . .
H18B H -0.1574 0.8320 0.2459 0.079 Uiso 1 1 calc R U . . .
H18C H -0.1614 0.8979 0.2912 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2650(3) 0.4341(3) 0.40238(14) 0.0312(8) Uani 1 1 d . . . . .
H19A H 0.2857 0.3831 0.4366 0.037 Uiso 1 1 calc R U . . .
H19B H 0.3291 0.4365 0.3734 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1574(3) 0.4007(3) 0.38333(13) 0.0273(7) Uani 1 1 d . . . . .
C21 C 0.1574(3) 0.3271(3) 0.35357(14) 0.0322(8) Uani 1 1 d . . . . .
C22 C 0.0519(3) 0.3061(3) 0.33664(14) 0.0353(8) Uani 1 1 d . . . . .
C23 C -0.0496(3) 0.3534(3) 0.35167(14) 0.0345(8) Uani 1 1 d . . . . .
C24 C -0.0404(3) 0.4226(3) 0.38344(13) 0.0305(8) Uani 1 1 d . . . . .
H24A H -0.1087 0.4552 0.3949 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2656(3) 0.2701(3) 0.34073(16) 0.0429(9) Uani 1 1 d . . . . .
H25A H 0.3225 0.3199 0.3193 0.064 Uiso 1 1 calc R U . . .
H25B H 0.2485 0.2216 0.3191 0.064 Uiso 1 1 calc R U . . .
H25C H 0.2964 0.2315 0.3755 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0078(4) 0.2562(4) 0.25503(17) 0.0614(13) Uani 1 1 d . . . . .
H26A H 0.0588 0.2285 0.2288 0.092 Uiso 1 1 calc R U . . .
H26B H 0.0009 0.3317 0.2413 0.092 Uiso 1 1 calc R U . . .
H26C H -0.0683 0.2255 0.2588 0.092 Uiso 1 1 calc R U . . .
C27 C -0.1669(3) 0.3296(3) 0.33814(17) 0.0485(10) Uani 1 1 d . . . . .
H27A H -0.2255 0.3516 0.3635 0.073 Uiso 1 1 calc R U . . .
H27B H -0.1724 0.2549 0.3423 0.073 Uiso 1 1 calc R U . . .
H27C H -0.1790 0.3670 0.2998 0.073 Uiso 1 1 calc R U . . .
Fe1' Fe 0.57170(4) 0.41680(4) 0.03523(2) 0.02543(12) Uani 1 1 d . . . . .
O1' O 0.41551(19) 0.46654(18) 0.03337(9) 0.0265(5) Uani 1 1 d . . . . .
O2' O 0.8117(2) 0.6686(2) 0.16985(11) 0.0457(7) Uani 1 1 d . . . . .
O3' O 0.5639(3) 0.0242(2) 0.23238(11) 0.0525(7) Uani 1 1 d . . . . .
O4' O 0.5963(2) 0.1039(2) -0.11194(10) 0.0463(7) Uani 1 1 d . . . . .
N1' N 0.7493(2) 0.3677(2) 0.03171(10) 0.0267(6) Uani 1 1 d . . . . .
N2' N 0.6458(2) 0.5008(2) 0.08389(11) 0.0278(6) Uani 1 1 d . . . . .
N3' N 0.5599(2) 0.2885(2) 0.10399(11) 0.0281(6) Uani 1 1 d . . . . .
N4' N 0.5735(2) 0.3058(2) -0.01193(11) 0.0293(6) Uani 1 1 d . . . . .
C1' C 0.8191(3) 0.4575(3) 0.03396(14) 0.0295(7) Uani 1 1 d . . . . .
H1'A H 0.8266 0.5072 -0.0031 0.035 Uiso 1 1 calc R U . . .
H1'B H 0.8970 0.4331 0.0444 0.035 Uiso 1 1 calc R U . . .
C2' C 0.7612(3) 0.5107(3) 0.07615(13) 0.0272(7) Uani 1 1 d . . . . .
C3' C 0.8217(3) 0.5652(3) 0.10385(14) 0.0310(8) Uani 1 1 d . . . . .
C4' C 0.7584(3) 0.6112(3) 0.14212(14) 0.0319(8) Uani 1 1 d . . . . .
C5' C 0.6395(3) 0.6015(3) 0.15087(13) 0.0302(7) Uani 1 1 d . . . . .
C6' C 0.5876(3) 0.5461(3) 0.12053(13) 0.0297(7) Uani 1 1 d . . . . .
H6'A H 0.5065 0.5394 0.1258 0.036 Uiso 1 1 calc R U . . .
C7' C 0.9500(3) 0.5771(3) 0.09201(16) 0.0427(9) Uani 1 1 d . . . . .
H7'A H 0.9706 0.5854 0.0523 0.064 Uiso 1 1 calc R U . . .
H7'B H 0.9891 0.5154 0.1133 0.064 Uiso 1 1 calc R U . . .
H7'C H 0.9737 0.6384 0.1027 0.064 Uiso 1 1 calc R U . . .
C8' C 0.8832(4) 0.6123(4) 0.21177(19) 0.0675(14) Uani 1 1 d . . . . .
H8'A H 0.9458 0.6566 0.2151 0.101 Uiso 1 1 calc R U . . .
H8'B H 0.9155 0.5504 0.2014 0.101 Uiso 1 1 calc R U . . .
H8'C H 0.8372 0.5916 0.2474 0.101 Uiso 1 1 calc R U . . .
C9' C 0.5699(3) 0.6484(3) 0.19241(15) 0.0404(9) Uani 1 1 d . . . . .
H9'A H 0.5931 0.6160 0.2297 0.061 Uiso 1 1 calc R U . . .
H9'B H 0.4881 0.6365 0.1911 0.061 Uiso 1 1 calc R U . . .
H9'C H 0.5834 0.7231 0.1834 0.061 Uiso 1 1 calc R U . . .
C10' C 0.7676(3) 0.2798(3) 0.08142(14) 0.0348(8) Uani 1 1 d . . . . .
H10C H 0.8102 0.2234 0.0687 0.042 Uiso 1 1 calc R U . . .
H10D H 0.8166 0.3040 0.1057 0.042 Uiso 1 1 calc R U . . .
C11' C 0.6605(3) 0.2358(3) 0.11521(13) 0.0303(7) Uani 1 1 d . . . . .
C12' C 0.6655(3) 0.1468(3) 0.15871(14) 0.0356(8) Uani 1 1 d . . . . .
C13' C 0.5634(3) 0.1114(3) 0.18865(14) 0.0383(9) Uani 1 1 d . . . . .
C14' C 0.4589(3) 0.1647(3) 0.17813(14) 0.0367(8) Uani 1 1 d . . . . .
C15' C 0.4628(3) 0.2526(3) 0.13524(14) 0.0343(8) Uani 1 1 d . . . . .
H15B H 0.3932 0.2904 0.1271 0.041 Uiso 1 1 calc R U . . .
C16' C 0.7794(3) 0.0968(3) 0.17491(16) 0.0482(10) Uani 1 1 d . . . . .
H16D H 0.7700 0.0519 0.2127 0.072 Uiso 1 1 calc R U . . .
H16E H 0.8350 0.1507 0.1735 0.072 Uiso 1 1 calc R U . . .
H16F H 0.8073 0.0554 0.1491 0.072 Uiso 1 1 calc R U . . .
C17' C 0.5622(5) -0.0728(4) 0.2182(2) 0.0785(17) Uani 1 1 d . . . . .
H17D H 0.5661 -0.1296 0.2518 0.118 Uiso 1 1 calc R U . . .
H17E H 0.6283 -0.0779 0.1920 0.118 Uiso 1 1 calc R U . . .
H17F H 0.4909 -0.0775 0.2011 0.118 Uiso 1 1 calc R U . . .
C18' C 0.3481(4) 0.1302(4) 0.21241(17) 0.0538(11) Uani 1 1 d . . . . .
H18D H 0.2889 0.1843 0.2027 0.081 Uiso 1 1 calc R U . . .
H18E H 0.3601 0.1176 0.2519 0.081 Uiso 1 1 calc R U . . .
H18F H 0.3233 0.0661 0.2049 0.081 Uiso 1 1 calc R U . . .
C19' C 0.7769(3) 0.3369(3) -0.02107(13) 0.0299(7) Uani 1 1 d . . . . .
H19C H 0.8449 0.2898 -0.0176 0.036 Uiso 1 1 calc R U . . .
H19D H 0.7955 0.3992 -0.0516 0.036 Uiso 1 1 calc R U . . .
C20' C 0.6760(3) 0.2830(3) -0.03447(13) 0.0288(7) Uani 1 1 d . . . . .
C21' C 0.6891(3) 0.2172(3) -0.06969(14) 0.0327(8) Uani 1 1 d . . . . .
C22' C 0.5904(3) 0.1703(3) -0.07801(14) 0.0362(8) Uani 1 1 d . . . . .
C23' C 0.4839(3) 0.1907(3) -0.05350(14) 0.0363(8) Uani 1 1 d . . . . .
C24' C 0.4794(3) 0.2608(3) -0.02117(14) 0.0331(8) Uani 1 1 d . . . . .
H24B H 0.4070 0.2777 -0.0049 0.040 Uiso 1 1 calc R U . . .
C25' C 0.8048(3) 0.1994(3) -0.09780(17) 0.0479(10) Uani 1 1 d . . . . .
H25D H 0.8416 0.2663 -0.1144 0.072 Uiso 1 1 calc R U . . .
H25E H 0.7949 0.1641 -0.1269 0.072 Uiso 1 1 calc R U . . .
H25F H 0.8532 0.1564 -0.0704 0.072 Uiso 1 1 calc R U . . .
C26' C 0.6312(6) 0.0008(4) -0.0864(2) 0.090(2) Uani 1 1 d . . . . .
H26D H 0.6566 -0.0351 -0.1151 0.134 Uiso 1 1 calc R U . . .
H26E H 0.5663 -0.0359 -0.0630 0.134 Uiso 1 1 calc R U . . .
H26F H 0.6946 0.0023 -0.0635 0.134 Uiso 1 1 calc R U . . .
C27' C 0.3752(4) 0.1415(3) -0.06255(17) 0.0488(10) Uani 1 1 d . . . . .
H27D H 0.3098 0.1652 -0.0414 0.073 Uiso 1 1 calc R U . . .
H27E H 0.3829 0.0658 -0.0500 0.073 Uiso 1 1 calc R U . . .
H27F H 0.3624 0.1614 -0.1021 0.073 Uiso 1 1 calc R U . . .
N5 N 0.7047(6) 0.0908(6) 0.6443(3) 0.133(3) Uani 1 1 d . . . . .
C28 C 0.7879(6) 0.0544(5) 0.6308(3) 0.0829(17) Uani 1 1 d . . . . .
C29 C 0.8946(6) 0.0076(5) 0.6140(3) 0.110(2) Uani 1 1 d . . . . .
H31A H 0.9262 -0.0385 0.6466 0.165 Uiso 1 1 calc R U . . .
H31B H 0.9497 0.0622 0.5964 0.165 Uiso 1 1 calc R U . . .
H31C H 0.8799 -0.0323 0.5875 0.165 Uiso 1 1 calc R U . . .
N7 N 0.7969(5) 1.0635(4) 0.0363(2) 0.0941(17) Uani 1 1 d . . . . .
C32 C 0.8516(4) 0.9966(4) 0.0566(2) 0.0634(13) Uani 1 1 d . . . . .
C33 C 0.9205(5) 0.9084(5) 0.0837(3) 0.109(2) Uani 1 1 d . . . . .
H33A H 0.9481 0.8689 0.0569 0.163 Uiso 1 1 calc R U . . .
H33B H 0.8735 0.8637 0.1144 0.163 Uiso 1 1 calc R U . . .
H33C H 0.9863 0.9329 0.0983 0.163 Uiso 1 1 calc R U . . .
N8 N 0.7465(4) 0.3467(3) 0.20058(16) 0.0623(11) Uani 1 1 d . . . . .
C34 C 0.6656(4) 0.3431(4) 0.22950(19) 0.0530(11) Uani 1 1 d . . . . .
C35 C 0.5653(4) 0.3383(5) 0.2674(2) 0.0808(16) Uani 1 1 d . . . . .
H35A H 0.5627 0.2703 0.2943 0.121 Uiso 1 1 calc R U . . .
H35B H 0.4964 0.3485 0.2468 0.121 Uiso 1 1 calc R U . . .
H35C H 0.5681 0.3927 0.2871 0.121 Uiso 1 1 calc R U . . .
H1 H -0.123(4) 0.608(3) 0.4755(17) 0.049(13) Uiso 1 1 d . . . . .
H1' H 0.350(5) 0.451(4) 0.053(2) 0.11(2) Uiso 1 1 d . . . . .
N6 N 0.765(3) 0.076(4) 0.318(4) 0.132(4) Uani 0.329(10) 1 d D . P H 1
C30 C 0.668(2) 0.059(3) 0.339(2) 0.103(5) Uani 0.329(10) 1 d D . P H 1
C31 C 0.5469(17) 0.037(2) 0.3632(8) 0.114(4) Uani 0.329(10) 1 d D . P H 1
H31D H 0.4937 0.0786 0.3378 0.170 Uiso 0.329(10) 1 calc R U P H 1
H31E H 0.5358 0.0546 0.3991 0.170 Uiso 0.329(10) 1 calc R U P H 1
H31F H 0.5319 -0.0368 0.3685 0.170 Uiso 0.329(10) 1 calc R U P H 1
N6' N 0.2533(18) -0.0905(16) 0.682(2) 0.132(4) Uani 0.671(10) 1 d D . P H 2
C30' C 0.3230(13) -0.0234(11) 0.6632(9) 0.103(5) Uani 0.671(10) 1 d D . P H 2
C31' C 0.4123(9) 0.0571(10) 0.6387(4) 0.114(4) Uani 0.671(10) 1 d D . P H 2
H31G H 0.4864 0.0325 0.6531 0.170 Uiso 0.671(10) 1 calc R U P H 2
H31H H 0.3896 0.1218 0.6488 0.170 Uiso 0.671(10) 1 calc R U P H 2
H31I H 0.4191 0.0697 0.5982 0.170 Uiso 0.671(10) 1 calc R U P H 2


_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
Cl4 O19 1.4062(19) . ?
Cl4 O20 1.4120(19) . ?
Cl4 O18 1.4132(19) . ?
Cl4 O17 1.4276(18) . ?
Cl4' O19' 1.412(2) . ?
Cl4' O18' 1.413(2) . ?
Cl4' O20' 1.414(2) . ?
Cl4' O17' 1.417(2) . ?
Cl2 O10 1.413(2) . ?
Cl2 O9 1.414(2) . ?
Cl2 O11 1.415(2) . ?
Cl2 O12 1.415(2) . ?
Cl2' O10' 1.413(2) . ?
Cl2' O9' 1.414(2) . ?
Cl2' O12' 1.414(2) . ?
Cl2' O11' 1.415(2) . ?
Cl2" O12" 1.413(2) . ?
Cl2" O10" 1.414(2) . ?
Cl2" O11" 1.414(2) . ?
Cl2" O9" 1.415(2) . ?
Cl1 O5 1.4106(19) . ?
Cl1 O6 1.4141(19) . ?
Cl1 O7 1.4142(19) . ?
Cl1 O8 1.4166(18) . ?
O21 H2O 0.8500 . ?
O21 H3O 0.8500 . ?
Cl1' O8' 1.413(2) . ?
Cl1' O7' 1.413(2) . ?
Cl1' O5' 1.414(2) . ?
Cl1' O6' 1.415(2) . ?
Cl3 O13 1.4103(19) . ?
Cl3 O16 1.413(2) . ?
Cl3 O14 1.4146(19) . ?
Cl3 O15 1.417(2) . ?
Cl3' O13' 1.413(2) . ?
Cl3' O16' 1.414(2) . ?
Cl3' O14' 1.414(2) . ?
Cl3' O15' 1.415(2) . ?
Fe1 O1 1.934(2) . ?
Fe1 O1 1.992(2) 2_566 ?
Fe1 N3 2.083(3) . ?
Fe1 N4 2.100(3) . ?
Fe1 N2 2.115(3) . ?
Fe1 N1 2.147(3) . ?
O1 Fe1 1.991(2) 2_566 ?
O1 H1 0.79(4) . ?
O2 C8 1.277(12) . ?
O2 C8C 1.307(12) . ?
O2 C4 1.371(5) . ?
O3 C13 1.378(4) . ?
O3 C17 1.434(6) . ?
O4 C22 1.372(4) . ?
O4 C26 1.425(5) . ?
N1 C19 1.492(4) . ?
N1 C1 1.492(4) . ?
N1 C10 1.498(4) . ?
N2 C6 1.347(4) . ?
N2 C2 1.347(4) . ?
N3 C11 1.335(4) . ?
N3 C15 1.352(4) . ?
N4 C24 1.341(4) . ?
N4 C20 1.350(4) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.389(5) . ?
C3 C4 1.396(6) . ?
C3 C7 1.511(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.377(5) . ?
C5 C9 1.513(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.390(4) . ?
C12 C13 1.400(5) . ?
C12 C16 1.494(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.360(5) . ?
C14 C18 1.512(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.506(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.376(5) . ?
C21 C22 1.400(5) . ?
C21 C25 1.502(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.377(5) . ?
C23 C27 1.505(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Fe1' O1' 1.918(2) . ?
Fe1' O1' 1.998(2) 2_665 ?
Fe1' N3' 2.092(3) . ?
Fe1' N2' 2.110(3) . ?
Fe1' N4' 2.115(3) . ?
Fe1' N1' 2.152(3) . ?
O1' Fe1' 1.998(2) 2_665 ?
O1' H1' 0.88(6) . ?
O2' C4' 1.357(4) . ?
O2' C8' 1.437(5) . ?
O3' C13' 1.378(4) . ?
O3' C17' 1.428(5) . ?
O4' C22' 1.370(4) . ?
O4' C26' 1.421(5) . ?
N1' C19' 1.486(4) . ?
N1' C1' 1.491(4) . ?
N1' C10' 1.500(4) . ?
N2' C6' 1.344(4) . ?
N2' C2' 1.352(4) . ?
N3' C15' 1.349(4) . ?
N3' C11' 1.359(4) . ?
N4' C20' 1.336(4) . ?
N4' C24' 1.337(4) . ?
C1' C2' 1.514(5) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C2' C3' 1.377(4) . ?
C3' C4' 1.408(5) . ?
C3' C7' 1.509(5) . ?
C4' C5' 1.393(5) . ?
C5' C6' 1.377(4) . ?
C5' C9' 1.508(5) . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' C11' 1.496(5) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.393(5) . ?
C12' C13' 1.382(5) . ?
C12' C16' 1.506(5) . ?
C13' C14' 1.400(5) . ?
C14' C15' 1.371(5) . ?
C14' C18' 1.507(5) . ?
C15' H15B 0.9500 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C20' 1.509(4) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.390(5) . ?
C21' C22' 1.390(5) . ?
C21' C25' 1.507(5) . ?
C22' C23' 1.387(5) . ?
C23' C24' 1.381(5) . ?
C23' C27' 1.513(5) . ?
C24' H24B 0.9500 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
N5 C28 1.133(8) . ?
C28 C29 1.450(9) . ?
C29 H31A 0.9800 . ?
C29 H31B 0.9800 . ?
C29 H31C 0.9800 . ?
N7 C32 1.115(6) . ?
C32 C33 1.452(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N8 C34 1.133(6) . ?
C34 C35 1.434(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N6 C30 1.208(4) . ?
C30 C31 1.502(4) . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
N6' C30' 1.208(4) . ?
C30' C31' 1.502(4) . ?
C31' H31G 0.9800 . ?
C31' H31H 0.9800 . ?
C31' H31I 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
O19 Cl4 O20 110.35(15) . . ?
O19 Cl4 O18 110.12(15) . . ?
O20 Cl4 O18 109.55(15) . . ?
O19 Cl4 O17 109.24(15) . . ?
O20 Cl4 O17 108.75(14) . . ?
O18 Cl4 O17 108.80(15) . . ?
O19' Cl4' O18' 109.71(18) . . ?
O19' Cl4' O20' 109.61(18) . . ?
O18' Cl4' O20' 109.51(18) . . ?
O19' Cl4' O17' 109.37(18) . . ?
O18' Cl4' O17' 109.36(18) . . ?
O20' Cl4' O17' 109.27(18) . . ?
O10 Cl2 O9 109.61(17) . . ?
O10 Cl2 O11 109.50(17) . . ?
O9 Cl2 O11 109.47(17) . . ?
O10 Cl2 O12 109.56(17) . . ?
O9 Cl2 O12 109.33(17) . . ?
O11 Cl2 O12 109.35(17) . . ?
O10' Cl2' O9' 109.64(18) . . ?
O10' Cl2' O12' 109.52(18) . . ?
O9' Cl2' O12' 109.43(17) . . ?
O10' Cl2' O11' 109.47(18) . . ?
O9' Cl2' O11' 109.37(18) . . ?
O12' Cl2' O11' 109.39(18) . . ?
O12" Cl2" O10" 109.45(18) . . ?
O12" Cl2" O11" 109.51(18) . . ?
O10" Cl2" O11" 109.56(18) . . ?
O12" Cl2" O9" 109.49(18) . . ?
O10" Cl2" O9" 109.41(18) . . ?
O11" Cl2" O9" 109.40(18) . . ?
O5 Cl1 O6 109.81(15) . . ?
O5 Cl1 O7 109.84(15) . . ?
O6 Cl1 O7 109.44(15) . . ?
O5 Cl1 O8 109.69(14) . . ?
O6 Cl1 O8 109.25(15) . . ?
O7 Cl1 O8 108.79(15) . . ?
H2O O21 H3O 115.1 . . ?
O8' Cl1' O7' 109.58(18) . . ?
O8' Cl1' O5' 109.48(18) . . ?
O7' Cl1' O5' 109.48(18) . . ?
O8' Cl1' O6' 109.46(18) . . ?
O7' Cl1' O6' 109.45(18) . . ?
O5' Cl1' O6' 109.38(18) . . ?
O13 Cl3 O16 109.95(16) . . ?
O13 Cl3 O14 109.89(16) . . ?
O16 Cl3 O14 109.21(16) . . ?
O13 Cl3 O15 109.31(16) . . ?
O16 Cl3 O15 109.19(16) . . ?
O14 Cl3 O15 109.27(16) . . ?
O13' Cl3' O16' 109.64(18) . . ?
O13' Cl3' O14' 109.53(18) . . ?
O16' Cl3' O14' 109.39(18) . . ?
O13' Cl3' O15' 109.46(18) . . ?
O16' Cl3' O15' 109.43(18) . . ?
O14' Cl3' O15' 109.37(18) . . ?
O1 Fe1 O1 78.81(11) . 2_566 ?
O1 Fe1 N3 99.91(10) . . ?
O1 Fe1 N3 175.98(10) 2_566 . ?
O1 Fe1 N4 104.37(10) . . ?
O1 Fe1 N4 92.98(10) 2_566 . ?
N3 Fe1 N4 83.63(10) . . ?
O1 Fe1 N2 101.98(10) . . ?
O1 Fe1 N2 93.95(10) 2_566 . ?
N3 Fe1 N2 90.04(10) . . ?
N4 Fe1 N2 153.58(11) . . ?
O1 Fe1 N1 177.53(9) . . ?
O1 Fe1 N1 99.40(10) 2_566 . ?
N3 Fe1 N1 82.00(10) . . ?
N4 Fe1 N1 77.34(10) . . ?
N2 Fe1 N1 76.38(10) . . ?
Fe1 O1 Fe1 101.19(11) . 2_566 ?
Fe1 O1 H1 128(3) . . ?
Fe1 O1 H1 128(3) 2_566 . ?
C8 O2 C4 118.5(7) . . ?
C8C O2 C4 124.2(7) . . ?
C13 O3 C17 113.1(3) . . ?
C22 O4 C26 118.6(3) . . ?
C19 N1 C1 110.5(2) . . ?
C19 N1 C10 112.0(3) . . ?
C1 N1 C10 110.1(2) . . ?
C19 N1 Fe1 108.72(19) . . ?
C1 N1 Fe1 106.44(19) . . ?
C10 N1 Fe1 108.84(19) . . ?
C6 N2 C2 119.2(3) . . ?
C6 N2 Fe1 125.0(2) . . ?
C2 N2 Fe1 115.8(2) . . ?
C11 N3 C15 118.7(3) . . ?
C11 N3 Fe1 115.8(2) . . ?
C15 N3 Fe1 125.4(2) . . ?
C24 N4 C20 118.9(3) . . ?
C24 N4 Fe1 123.8(2) . . ?
C20 N4 Fe1 117.2(2) . . ?
N1 C1 C2 108.0(3) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C3 122.6(3) . . ?
N2 C2 C1 114.5(3) . . ?
C3 C2 C1 122.9(3) . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C7 121.4(3) . . ?
C4 C3 C7 121.9(3) . . ?
O2 C4 C5 117.6(4) . . ?
O2 C4 C3 120.7(4) . . ?
C5 C4 C3 121.7(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C9 120.9(4) . . ?
C4 C5 C9 122.1(3) . . ?
N2 C6 C5 122.9(3) . . ?
N2 C6 H6A 118.5 . . ?
C5 C6 H6A 118.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C8C H8CA 109.5 . . ?
O2 C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
O2 C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 114.8(3) . . ?
N1 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 C10 117.4(3) . . ?
C12 C11 C10 119.7(3) . . ?
C11 C12 C13 116.3(3) . . ?
C11 C12 C16 121.6(3) . . ?
C13 C12 C16 122.1(3) . . ?
O3 C13 C14 119.9(3) . . ?
O3 C13 C12 118.4(3) . . ?
C14 C13 C12 121.6(3) . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 C18 120.6(3) . . ?
C13 C14 C18 122.4(3) . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 110.6(3) . . ?
N1 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C21 122.3(3) . . ?
N4 C20 C19 114.7(3) . . ?
C21 C20 C19 123.0(3) . . ?
C20 C21 C22 117.1(3) . . ?
C20 C21 C25 121.5(3) . . ?
C22 C21 C25 121.4(3) . . ?
O4 C22 C23 122.4(3) . . ?
O4 C22 C21 115.9(3) . . ?
C23 C22 C21 121.5(3) . . ?
C24 C23 C22 116.5(3) . . ?
C24 C23 C27 118.9(3) . . ?
C22 C23 C27 124.5(3) . . ?
N4 C24 C23 123.5(3) . . ?
N4 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1' Fe1' O1' 79.48(11) . 2_665 ?
O1' Fe1' N3' 101.67(10) . . ?
O1' Fe1' N3' 176.55(10) 2_665 . ?
O1' Fe1' N2' 103.67(10) . . ?
O1' Fe1' N2' 93.76(10) 2_665 . ?
N3' Fe1' N2' 89.14(10) . . ?
O1' Fe1' N4' 102.13(10) . . ?
O1' Fe1' N4' 91.70(10) 2_665 . ?
N3' Fe1' N4' 84.88(10) . . ?
N2' Fe1' N4' 154.19(11) . . ?
O1' Fe1' N1' 176.09(10) . . ?
O1' Fe1' N1' 96.67(10) 2_665 . ?
N3' Fe1' N1' 82.14(10) . . ?
N2' Fe1' N1' 77.13(10) . . ?
N4' Fe1' N1' 77.19(10) . . ?
Fe1' O1' Fe1' 100.52(11) . 2_665 ?
Fe1' O1' H1' 138(4) . . ?
Fe1' O1' H1' 122(4) 2_665 . ?
C4' O2' C8' 116.2(3) . . ?
C13' O3' C17' 115.9(3) . . ?
C22' O4' C26' 114.7(3) . . ?
C19' N1' C1' 111.4(2) . . ?
C19' N1' C10' 111.9(3) . . ?
C1' N1' C10' 109.2(2) . . ?
C19' N1' Fe1' 108.18(18) . . ?
C1' N1' Fe1' 107.15(19) . . ?
C10' N1' Fe1' 108.91(19) . . ?
C6' N2' C2' 118.4(3) . . ?
C6' N2' Fe1' 125.4(2) . . ?
C2' N2' Fe1' 116.2(2) . . ?
C15' N3' C11' 119.1(3) . . ?
C15' N3' Fe1' 126.1(2) . . ?
C11' N3' Fe1' 114.8(2) . . ?
C20' N4' C24' 119.6(3) . . ?
C20' N4' Fe1' 116.2(2) . . ?
C24' N4' Fe1' 124.1(2) . . ?
N1' C1' C2' 109.6(3) . . ?
N1' C1' H1'A 109.8 . . ?
C2' C1' H1'A 109.8 . . ?
N1' C1' H1'B 109.8 . . ?
C2' C1' H1'B 109.8 . . ?
H1'A C1' H1'B 108.2 . . ?
N2' C2' C3' 123.1(3) . . ?
N2' C2' C1' 114.6(3) . . ?
C3' C2' C1' 122.4(3) . . ?
C2' C3' C4' 117.1(3) . . ?
C2' C3' C7' 120.8(3) . . ?
C4' C3' C7' 122.0(3) . . ?
O2' C4' C5' 118.8(3) . . ?
O2' C4' C3' 120.5(3) . . ?
C5' C4' C3' 120.6(3) . . ?
C6' C5' C4' 117.3(3) . . ?
C6' C5' C9' 121.0(3) . . ?
C4' C5' C9' 121.7(3) . . ?
N2' C6' C5' 123.5(3) . . ?
N2' C6' H6'A 118.3 . . ?
C5' C6' H6'A 118.3 . . ?
C3' C7' H7'A 109.5 . . ?
C3' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C3' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
O2' C8' H8'A 109.5 . . ?
O2' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
O2' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C5' C9' H9'A 109.5 . . ?
C5' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C5' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C11' C10' N1' 115.4(3) . . ?
C11' C10' H10C 108.4 . . ?
N1' C10' H10C 108.4 . . ?
C11' C10' H10D 108.4 . . ?
N1' C10' H10D 108.4 . . ?
H10C C10' H10D 107.5 . . ?
N3' C11' C12' 121.3(3) . . ?
N3' C11' C10' 117.9(3) . . ?
C12' C11' C10' 120.7(3) . . ?
C13' C12' C11' 117.6(3) . . ?
C13' C12' C16' 121.7(3) . . ?
C11' C12' C16' 120.6(3) . . ?
O3' C13' C12' 119.8(3) . . ?
O3' C13' C14' 118.0(3) . . ?
C12' C13' C14' 122.0(3) . . ?
C15' C14' C13' 116.2(3) . . ?
C15' C14' C18' 121.2(4) . . ?
C13' C14' C18' 122.6(3) . . ?
N3' C15' C14' 123.7(3) . . ?
N3' C15' H15B 118.1 . . ?
C14' C15' H15B 118.1 . . ?
C12' C16' H16D 109.5 . . ?
C12' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C12' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3' C17' H17D 109.5 . . ?
O3' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
O3' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N1' C19' C20' 110.2(3) . . ?
N1' C19' H19C 109.6 . . ?
C20' C19' H19C 109.6 . . ?
N1' C19' H19D 109.6 . . ?
C20' C19' H19D 109.6 . . ?
H19C C19' H19D 108.1 . . ?
N4' C20' C21' 122.5(3) . . ?
N4' C20' C19' 115.6(3) . . ?
C21' C20' C19' 121.9(3) . . ?
C22' C21' C20' 116.7(3) . . ?
C22' C21' C25' 122.1(3) . . ?
C20' C21' C25' 121.1(3) . . ?
O4' C22' C23' 118.4(3) . . ?
O4' C22' C21' 120.2(3) . . ?
C23' C22' C21' 121.3(3) . . ?
C24' C23' C22' 117.4(3) . . ?
C24' C23' C27' 120.4(3) . . ?
C22' C23' C27' 122.2(3) . . ?
N4' C24' C23' 122.3(3) . . ?
N4' C24' H24B 118.8 . . ?
C23' C24' H24B 118.8 . . ?
C21' C25' H25D 109.5 . . ?
C21' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C21' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O4' C26' H26D 109.5 . . ?
O4' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
O4' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C23' C27' H27D 109.5 . . ?
C23' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
N5 C28 C29 179.6(8) . . ?
C28 C29 H31A 109.5 . . ?
C28 C29 H31B 109.5 . . ?
H31A C29 H31B 109.5 . . ?
C28 C29 H31C 109.5 . . ?
H31A C29 H31C 109.5 . . ?
H31B C29 H31C 109.5 . . ?
N7 C32 C33 178.7(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 . . ?
N8 C34 C35 178.3(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C30 C31 178(5) . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
N6' C30' C31' 177.7(18) . . ?
C30' C31' H31G 109.5 . . ?
C30' C31' H31H 109.5 . . ?
H31G C31' H31H 109.5 . . ?
C30' C31' H31I 109.5 . . ?
H31G C31' H31I 109.5 . . ?
H31H C31' H31I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N1 C1 C2 -163.8(3) . . . . ?
C10 N1 C1 C2 71.9(3) . . . . ?
Fe1 N1 C1 C2 -45.9(3) . . . . ?
C6 N2 C2 C3 0.6(5) . . . . ?
Fe1 N2 C2 C3 -179.4(3) . . . . ?
C6 N2 C2 C1 178.8(3) . . . . ?
Fe1 N2 C2 C1 -1.2(4) . . . . ?
N1 C1 C2 N2 32.0(4) . . . . ?
N1 C1 C2 C3 -149.7(3) . . . . ?
N2 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
N2 C2 C3 C7 179.7(4) . . . . ?
C1 C2 C3 C7 1.5(6) . . . . ?
C8 O2 C4 C5 -99.7(8) . . . . ?
C8C O2 C4 C5 127.4(8) . . . . ?
C8 O2 C4 C3 80.2(8) . . . . ?
C8C O2 C4 C3 -52.7(9) . . . . ?
C2 C3 C4 O2 -179.8(4) . . . . ?
C7 C3 C4 O2 -0.2(7) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C7 C3 C4 C5 179.8(5) . . . . ?
O2 C4 C5 C6 -179.6(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
O2 C4 C5 C9 -0.5(7) . . . . ?
C3 C4 C5 C9 179.6(4) . . . . ?
C2 N2 C6 C5 0.1(5) . . . . ?
Fe1 N2 C6 C5 -179.9(3) . . . . ?
C4 C5 C6 N2 -0.6(6) . . . . ?
C9 C5 C6 N2 -179.7(4) . . . . ?
C19 N1 C10 C11 108.3(3) . . . . ?
C1 N1 C10 C11 -128.2(3) . . . . ?
Fe1 N1 C10 C11 -11.9(3) . . . . ?
C15 N3 C11 C12 2.6(5) . . . . ?
Fe1 N3 C11 C12 178.4(3) . . . . ?
C15 N3 C11 C10 -177.4(3) . . . . ?
Fe1 N3 C11 C10 -1.5(4) . . . . ?
N1 C10 C11 N3 9.4(4) . . . . ?
N1 C10 C11 C12 -170.5(3) . . . . ?
N3 C11 C12 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 179.5(3) . . . . ?
N3 C11 C12 C16 177.8(3) . . . . ?
C10 C11 C12 C16 -2.2(5) . . . . ?
C17 O3 C13 C14 84.1(5) . . . . ?
C17 O3 C13 C12 -99.3(4) . . . . ?
C11 C12 C13 O3 -179.2(3) . . . . ?
C16 C12 C13 O3 2.6(6) . . . . ?
C11 C12 C13 C14 -2.7(5) . . . . ?
C16 C12 C13 C14 179.1(4) . . . . ?
O3 C13 C14 C15 180.0(3) . . . . ?
C12 C13 C14 C15 3.5(6) . . . . ?
O3 C13 C14 C18 0.0(6) . . . . ?
C12 C13 C14 C18 -176.5(4) . . . . ?
C11 N3 C15 C14 -1.7(5) . . . . ?
Fe1 N3 C15 C14 -177.1(3) . . . . ?
C13 C14 C15 N3 -1.3(5) . . . . ?
C18 C14 C15 N3 178.7(3) . . . . ?
C1 N1 C19 C20 152.4(3) . . . . ?
C10 N1 C19 C20 -84.4(3) . . . . ?
Fe1 N1 C19 C20 35.9(3) . . . . ?
C24 N4 C20 C21 -2.6(5) . . . . ?
Fe1 N4 C20 C21 176.7(3) . . . . ?
C24 N4 C20 C19 179.1(3) . . . . ?
Fe1 N4 C20 C19 -1.6(4) . . . . ?
N1 C19 C20 N4 -23.4(4) . . . . ?
N1 C19 C20 C21 158.3(3) . . . . ?
N4 C20 C21 C22 4.3(5) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
N4 C20 C21 C25 -174.5(3) . . . . ?
C19 C20 C21 C25 3.6(5) . . . . ?
C26 O4 C22 C23 58.1(5) . . . . ?
C26 O4 C22 C21 -126.2(4) . . . . ?
C20 C21 C22 O4 -179.1(3) . . . . ?
C25 C21 C22 O4 -0.3(5) . . . . ?
C20 C21 C22 C23 -3.3(5) . . . . ?
C25 C21 C22 C23 175.5(3) . . . . ?
O4 C22 C23 C24 176.2(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
O4 C22 C23 C27 -0.5(6) . . . . ?
C21 C22 C23 C27 -175.9(4) . . . . ?
C20 N4 C24 C23 -0.2(5) . . . . ?
Fe1 N4 C24 C23 -179.4(3) . . . . ?
C22 C23 C24 N4 1.1(5) . . . . ?
C27 C23 C24 N4 178.0(3) . . . . ?
C19' N1' C1' C2' 159.6(3) . . . . ?
C10' N1' C1' C2' -76.4(3) . . . . ?
Fe1' N1' C1' C2' 41.4(3) . . . . ?
C6' N2' C2' C3' -0.3(5) . . . . ?
Fe1' N2' C2' C3' 178.5(3) . . . . ?
C6' N2' C2' C1' -179.8(3) . . . . ?
Fe1' N2' C2' C1' -1.0(4) . . . . ?
N1' C1' C2' N2' -27.8(4) . . . . ?
N1' C1' C2' C3' 152.8(3) . . . . ?
N2' C2' C3' C4' 0.6(5) . . . . ?
C1' C2' C3' C4' 180.0(3) . . . . ?
N2' C2' C3' C7' -177.6(3) . . . . ?
C1' C2' C3' C7' 1.8(5) . . . . ?
C8' O2' C4' C5' 110.9(4) . . . . ?
C8' O2' C4' C3' -71.2(5) . . . . ?
C2' C3' C4' O2' -178.2(3) . . . . ?
C7' C3' C4' O2' 0.1(5) . . . . ?
C2' C3' C4' C5' -0.3(5) . . . . ?
C7' C3' C4' C5' 178.0(3) . . . . ?
O2' C4' C5' C6' 177.6(3) . . . . ?
C3' C4' C5' C6' -0.3(5) . . . . ?
O2' C4' C5' C9' -3.3(5) . . . . ?
C3' C4' C5' C9' 178.8(3) . . . . ?
C2' N2' C6' C5' -0.3(5) . . . . ?
Fe1' N2' C6' C5' -179.0(2) . . . . ?
C4' C5' C6' N2' 0.6(5) . . . . ?
C9' C5' C6' N2' -178.5(3) . . . . ?
C19' N1' C10' C11' -109.7(3) . . . . ?
C1' N1' C10' C11' 126.5(3) . . . . ?
Fe1' N1' C10' C11' 9.8(3) . . . . ?
C15' N3' C11' C12' -1.0(5) . . . . ?
Fe1' N3' C11' C12' -178.0(3) . . . . ?
C15' N3' C11' C10' -177.5(3) . . . . ?
Fe1' N3' C11' C10' 5.4(4) . . . . ?
N1' C10' C11' N3' -10.5(4) . . . . ?
N1' C10' C11' C12' 172.9(3) . . . . ?
N3' C11' C12' C13' 2.7(5) . . . . ?
C10' C11' C12' C13' 179.1(3) . . . . ?
N3' C11' C12' C16' -172.6(3) . . . . ?
C10' C11' C12' C16' 3.8(5) . . . . ?
C17' O3' C13' C12' -83.8(5) . . . . ?
C17' O3' C13' C14' 99.8(4) . . . . ?
C11' C12' C13' O3' -179.4(3) . . . . ?
C16' C12' C13' O3' -4.2(5) . . . . ?
C11' C12' C13' C14' -3.2(5) . . . . ?
C16' C12' C13' C14' 172.1(3) . . . . ?
O3' C13' C14' C15' 178.3(3) . . . . ?
C12' C13' C14' C15' 1.9(5) . . . . ?
O3' C13' C14' C18' -0.3(5) . . . . ?
C12' C13' C14' C18' -176.6(4) . . . . ?
C11' N3' C15' C14' -0.4(5) . . . . ?
Fe1' N3' C15' C14' 176.3(3) . . . . ?
C13' C14' C15' N3' -0.1(5) . . . . ?
C18' C14' C15' N3' 178.5(3) . . . . ?
C1' N1' C19' C20' -154.8(3) . . . . ?
C10' N1' C19' C20' 82.7(3) . . . . ?
Fe1' N1' C19' C20' -37.3(3) . . . . ?
C24' N4' C20' C21' 3.0(5) . . . . ?
Fe1' N4' C20' C21' -175.3(3) . . . . ?
C24' N4' C20' C19' -179.4(3) . . . . ?
Fe1' N4' C20' C19' 2.3(4) . . . . ?
N1' C19' C20' N4' 24.1(4) . . . . ?
N1' C19' C20' C21' -158.3(3) . . . . ?
N4' C20' C21' C22' -3.8(5) . . . . ?
C19' C20' C21' C22' 178.7(3) . . . . ?
N4' C20' C21' C25' 175.3(3) . . . . ?
C19' C20' C21' C25' -2.1(5) . . . . ?
C26' O4' C22' C23' -99.0(5) . . . . ?
C26' O4' C22' C21' 82.4(5) . . . . ?
C20' C21' C22' O4' -179.7(3) . . . . ?
C25' C21' C22' O4' 1.1(5) . . . . ?
C20' C21' C22' C23' 1.8(5) . . . . ?
C25' C21' C22' C23' -177.4(3) . . . . ?
O4' C22' C23' C24' -177.6(3) . . . . ?
C21' C22' C23' C24' 1.0(5) . . . . ?
O4' C22' C23' C27' 0.7(5) . . . . ?
C21' C22' C23' C27' 179.3(3) . . . . ?
C20' N4' C24' C23' 0.0(5) . . . . ?
Fe1' N4' C24' C23' 178.2(3) . . . . ?
C22' C23' C24' N4' -2.0(5) . . . . ?
C27' C23' C24' N4' 179.7(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 H1 O17' 0.79(4) 1.91(5) 2.696(17) 175(4) 2_566
O1 H1 O17 0.79(4) 1.96(4) 2.746(5) 172(4) 2_566
O1' H1' O21 0.88(6) 1.77(6) 2.642(3) 174(6) .
O1' H1' O6' 0.88(6) 2.02(6) 2.81(3) 149(5) .
O21 H2O Cl1 0.85 2.72 3.484(3) 150.9 .
O21 H2O O6 0.85 1.93 2.754(4) 162.7 .
O21 H3O O9 0.85 2.34 3.066(11) 144.2 .
O21 H3O O12 0.85 2.23 3.017(8) 153.1 .

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.074

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

data_14031a
_database_code_depnum_ccdc_archive 'CCDC 2111625'
loop_
_audit_author_name
_audit_author_address
'Gregory Rohde'
;Marshall School
United States of America
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_14031a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal would lose crystallinity at temperatures above
-80 degrees C.  Low temperature mounting techniques were used to
minimize the loss of crystallinity and maximize the angle of
diffraction of the crystal.
;
# end Validation Reply Form   
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C54 H60 D12 Fe2 N8 O8), 8(Cl O4), 11(C4 H7 N)'
_chemical_formula_sum            'C152 H197 Cl8 D24 Fe4 N27 O48'
_chemical_formula_weight         3725.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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                   14.2183(9)
_cell_length_b                   15.7200(10)
_cell_length_c                   21.5627(13)
_cell_angle_alpha                86.579(4)
_cell_angle_beta                 71.452(4)
_cell_angle_gamma                72.753(4)
_cell_volume                     4360.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8112
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      49.55

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.472
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27550
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         47.234
_diffrn_reflns_theta_full        47.234
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7795
_reflns_number_gt                4485
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury 3.3 (Build RC5)
POV-Ray for Windows- version 3.7.0.msvc10.win64
Bruker SHELXP
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0856P)²+34.9962P] 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         7795
_refine_ls_number_parameters     1141
_refine_ls_number_restraints     658
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2220
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.014
_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 0.92723(16) 0.56988(12) 0.53812(9) 0.0610(7) Uani 1 1 d D U . . .
O1 O 0.9684(5) 0.5261(4) 0.4559(3) 0.058(2) Uani 1 1 d D U . . .
N1 N 0.8901(6) 0.6123(5) 0.6305(3) 0.058(2) Uani 1 1 d D U . . .
N2 N 0.8192(6) 0.5109(5) 0.5788(4) 0.056(2) Uani 1 1 d D U . . .
N3 N 0.8155(6) 0.6747(5) 0.5311(4) 0.059(2) Uani 1 1 d D U . . .
N4 N 1.0116(6) 0.6532(5) 0.5229(4) 0.057(2) Uani 1 1 d D U . . .
C1 C 0.8655(10) 0.5381(8) 0.6714(6) 0.064(3) Uani 1 1 d D U . . .
D1A D 0.8273 0.5597 0.7173 0.076 Uiso 1 1 calc R U . . .
D1B D 0.9302 0.4910 0.6704 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7993(9) 0.5012(7) 0.6437(6) 0.057(3) Uani 1 1 d D U . . .
C3 C 0.7316(10) 0.4566(8) 0.6801(6) 0.066(3) Uani 1 1 d D U . . .
C4 C 0.6767(11) 0.4263(8) 0.6469(6) 0.069(3) Uani 1 1 d D U . . .
C5 C 0.6944(11) 0.4375(8) 0.5801(6) 0.069(4) Uani 1 1 d D U . . .
C6 C 0.7651(10) 0.4816(8) 0.5494(6) 0.066(3) Uani 1 1 d D U . . .
H6A H 0.7763 0.4919 0.5041 0.080 Uiso 1 1 calc R U . . .
C7 C 0.7126(11) 0.4445(8) 0.7526(6) 0.072(4) Uani 1 1 d D U . . .
H7A H 0.7789 0.4278 0.7616 0.108 Uiso 1 1 calc R U . . .
H7B H 0.6789 0.3974 0.7667 0.108 Uiso 1 1 calc R U . . .
H7C H 0.6676 0.5005 0.7766 0.108 Uiso 1 1 calc R U . . .
C8 C 0.5102(11) 0.4288(10) 0.7174(8) 0.098(5) Uani 1 1 d D U . . .
H8A H 0.4755 0.3895 0.7468 0.147 Uiso 1 1 calc R U . . .
H8B H 0.4693 0.4572 0.6888 0.147 Uiso 1 1 calc R U . . .
H8C H 0.5164 0.4747 0.7434 0.147 Uiso 1 1 calc R U . . .
C9 C 0.6355(11) 0.4046(9) 0.5440(6) 0.073(4) Uani 1 1 d D U . . .
H9A H 0.6552 0.4218 0.4983 0.110 Uiso 1 1 calc R U . . .
H9B H 0.5608 0.4311 0.5648 0.110 Uiso 1 1 calc R U . . .
H9C H 0.6526 0.3395 0.5456 0.110 Uiso 1 1 calc R U . . .
O2 O 0.6114(8) 0.3776(5) 0.6785(4) 0.080(3) Uani 1 1 d D U . . .
C10 C 0.7974(11) 0.6957(8) 0.6445(6) 0.067(3) Uani 1 1 d D U . . .
D10A D 0.7382 0.6833 0.6789 0.080 Uiso 1 1 calc R U . . .
D10B D 0.8150 0.7440 0.6616 0.080 Uiso 1 1 calc R U . . .
C11 C 0.7655(9) 0.7264(7) 0.5863(6) 0.055(3) Uani 1 1 d D U . . .
C12 C 0.6875(10) 0.8058(8) 0.5869(6) 0.065(3) Uani 1 1 d D U . . .
C13 C 0.6658(10) 0.8294(8) 0.5302(6) 0.063(3) Uani 1 1 d D U . . .
C14 C 0.7155(10) 0.7750(8) 0.4723(6) 0.065(3) Uani 1 1 d D U . . .
C15 C 0.7927(11) 0.6973(8) 0.4759(6) 0.065(4) Uani 1 1 d D U . . .
H15A H 0.8300 0.6595 0.4378 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6263(11) 0.8579(8) 0.6514(6) 0.071(4) Uani 1 1 d D U . . .
H16A H 0.5668 0.9050 0.6459 0.107 Uiso 1 1 calc R U . . .
H16B H 0.6710 0.8847 0.6650 0.107 Uiso 1 1 calc R U . . .
H16C H 0.6016 0.8176 0.6848 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6289(11) 0.9841(8) 0.5185(7) 0.080(5) Uani 1 1 d D U . . .
H17A H 0.5732 1.0383 0.5178 0.120 Uiso 1 1 calc R U . . .
H17B H 0.6856 0.9762 0.4771 0.120 Uiso 1 1 calc R U . . .
H17C H 0.6549 0.9893 0.5547 0.120 Uiso 1 1 calc R U . . .
C18 C 0.6875(12) 0.7965(9) 0.4114(6) 0.082(4) Uani 1 1 d D U . . .
H18A H 0.7398 0.7570 0.3753 0.122 Uiso 1 1 calc R U . . .
H18B H 0.6846 0.8586 0.4010 0.122 Uiso 1 1 calc R U . . .
H18C H 0.6195 0.7881 0.4176 0.122 Uiso 1 1 calc R U . . .
O3 O 0.5893(7) 0.9081(5) 0.5275(4) 0.076(3) Uani 1 1 d D U . . .
C19 C 0.9810(10) 0.6311(8) 0.6373(6) 0.060(3) Uani 1 1 d D U . . .
D19A D 1.0313 0.5750 0.6436 0.073 Uiso 1 1 calc R U . . .
D19B D 0.9601 0.6714 0.6761 0.073 Uiso 1 1 calc R U . . .
C20 C 1.0305(10) 0.6744(7) 0.5765(6) 0.061(3) Uani 1 1 d D U . . .
C21 C 1.0921(11) 0.7298(8) 0.5737(6) 0.067(4) Uani 1 1 d D U . . .
C22 C 1.1270(11) 0.7677(7) 0.5142(6) 0.066(4) Uani 1 1 d D U . . .
C23 C 1.1040(10) 0.7503(7) 0.4589(6) 0.064(3) Uani 1 1 d D U . . .
C24 C 1.0470(9) 0.6910(7) 0.4655(6) 0.056(3) Uani 1 1 d D U . . .
H24A H 1.0321 0.6761 0.4283 0.067 Uiso 1 1 calc R U . . .
C25 C 1.1196(12) 0.7480(9) 0.6314(6) 0.083(4) Uani 1 1 d D U . . .
H25A H 1.0574 0.7620 0.6700 0.125 Uiso 1 1 calc R U . . .
H25B H 1.1482 0.7987 0.6231 0.125 Uiso 1 1 calc R U . . .
H25C H 1.1715 0.6953 0.6393 0.125 Uiso 1 1 calc R U . . .
C26 C 1.1503(14) 0.9128(9) 0.4969(8) 0.100(6) Uani 1 1 d D U . . .
H26A H 1.1835 0.9221 0.4507 0.149 Uiso 1 1 calc R U . . .
H26B H 1.1666 0.9501 0.5245 0.149 Uiso 1 1 calc R U . . .
H26C H 1.0750 0.9292 0.5061 0.149 Uiso 1 1 calc R U . . .
C27 C 1.1444(11) 0.7845(8) 0.3919(6) 0.073(4) Uani 1 1 d D U . . .
H27A H 1.2168 0.7830 0.3835 0.110 Uiso 1 1 calc R U . . .
H27B H 1.1024 0.8459 0.3898 0.110 Uiso 1 1 calc R U . . .
H27C H 1.1403 0.7468 0.3588 0.110 Uiso 1 1 calc R U . . .
O4 O 1.1880(8) 0.8211(6) 0.5106(5) 0.083(3) Uani 1 1 d . U . . .
Fe1' Fe 0.59713(17) 0.96172(13) 0.95978(10) 0.0675(7) Uani 1 1 d D U . . .
O1' O 0.5321(5) 0.9877(4) 1.0453(3) 0.064(2) Uani 1 1 d D U . . .
N1' N 0.6601(7) 0.9377(5) 0.8634(3) 0.066(2) Uani 1 1 d D U . . .
N2' N 0.5905(6) 0.8388(5) 0.9561(4) 0.063(3) Uani 1 1 d D U . . .
N3' N 0.7381(6) 0.9099(5) 0.9641(4) 0.070(3) Uani 1 1 d D U . . .
N4' N 0.6382(6) 1.0717(5) 0.9365(4) 0.064(3) Uani 1 1 d D U . . .
C1' C 0.6067(11) 0.8779(8) 0.8461(6) 0.068(3) Uani 1 1 d D U . . .
D1'A D 0.6488 0.8470 0.8031 0.081 Uiso 1 1 calc R U . . .
D1'B D 0.5382 0.9135 0.8431 0.081 Uiso 1 1 calc R U . . .
C2' C 0.5932(11) 0.8107(7) 0.8983(6) 0.064(4) Uani 1 1 d D U . . .
C3' C 0.5801(11) 0.7303(7) 0.8898(6) 0.069(4) Uani 1 1 d D U . . .
C4' C 0.5778(11) 0.6722(7) 0.9418(6) 0.073(4) Uani 1 1 d D U . . .
C5' C 0.5775(12) 0.7001(8) 1.0022(6) 0.076(4) Uani 1 1 d D U . . .
C6' C 0.5852(11) 0.7850(8) 1.0061(6) 0.071(4) Uani 1 1 d D U . . .
H6'A H 0.5866 0.8057 1.0462 0.085 Uiso 1 1 calc R U . . .
C7' C 0.5758(12) 0.7015(8) 0.8253(6) 0.082(5) Uani 1 1 d D U . . .
H7'A H 0.5349 0.6593 0.8332 0.123 Uiso 1 1 calc R U . . .
H7'B H 0.6464 0.6728 0.7968 0.123 Uiso 1 1 calc R U . . .
H7'C H 0.5434 0.7538 0.8042 0.123 Uiso 1 1 calc R U . . .
C8' C 0.6307(13) 0.5125(8) 0.9472(7) 0.095(5) Uani 1 1 d D U . . .
H8'A H 0.6434 0.4647 0.9157 0.142 Uiso 1 1 calc R U . . .
H8'B H 0.5972 0.4957 0.9914 0.142 Uiso 1 1 calc R U . . .
H8'C H 0.6968 0.5217 0.9452 0.142 Uiso 1 1 calc R U . . .
C9' C 0.5667(14) 0.6438(9) 1.0621(6) 0.091(5) Uani 1 1 d D U . . .
H9'A H 0.5138 0.6140 1.0657 0.137 Uiso 1 1 calc R U . . .
H9'B H 0.5461 0.6820 1.1013 0.137 Uiso 1 1 calc R U . . .
H9'C H 0.6333 0.5989 1.0582 0.137 Uiso 1 1 calc R U . . .
O2' O 0.5655(8) 0.5917(5) 0.9319(5) 0.091(3) Uani 1 1 d D U . . .
C10' C 0.7748(11) 0.8925(8) 0.8468(6) 0.071(3) Uani 1 1 d D U . . .
D10C D 0.7911 0.8331 0.8262 0.085 Uiso 1 1 calc R U . . .
D10D D 0.8126 0.9279 0.8143 0.085 Uiso 1 1 calc R U . . .
C11' C 0.8119(11) 0.8817(8) 0.9037(6) 0.070(3) Uani 1 1 d D U . . .
C12' C 0.9175(11) 0.8491(8) 0.8975(7) 0.075(3) Uani 1 1 d D U . . .
C13' C 0.9453(11) 0.8451(9) 0.9521(7) 0.078(4) Uani 1 1 d D U . . .
C14' C 0.8716(12) 0.8684(9) 1.0154(7) 0.081(4) Uani 1 1 d D U . . .
C15' C 0.7686(12) 0.8995(8) 1.0161(7) 0.072(3) Uani 1 1 d D U . . .
H15B H 0.7165 0.9142 1.0576 0.086 Uiso 1 1 calc R U . . .
C16' C 0.9967(12) 0.8177(10) 0.8301(7) 0.099(5) Uani 1 1 d D U . . .
H16D H 1.0647 0.8210 0.8296 0.148 Uiso 1 1 calc R U . . .
H16E H 0.9746 0.8560 0.7967 0.148 Uiso 1 1 calc R U . . .
H16F H 1.0015 0.7560 0.8208 0.148 Uiso 1 1 calc R U . . .
C17' C 1.0957(14) 0.8859(12) 0.9467(11) 0.143(8) Uani 1 1 d D U . . .
H17D H 1.0738 0.9115 0.9911 0.214 Uiso 1 1 calc R U . . .
H17E H 1.0728 0.9323 0.9177 0.214 Uiso 1 1 calc R U . . .
H17F H 1.1715 0.8620 0.9307 0.214 Uiso 1 1 calc R U . . .
C18' C 0.8999(14) 0.8597(11) 1.0757(7) 0.108(5) Uani 1 1 d D U . . .
H18D H 0.8400 0.8564 1.1130 0.162 Uiso 1 1 calc R U . . .
H18E H 0.9212 0.9115 1.0821 0.162 Uiso 1 1 calc R U . . .
H18F H 0.9574 0.8053 1.0723 0.162 Uiso 1 1 calc R U . . .
O3' O 1.0498(9) 0.8148(7) 0.9473(6) 0.104(3) Uani 1 1 d D U . . .
C19' C 0.6380(11) 1.0252(8) 0.8332(6) 0.068(4) Uani 1 1 d D U . . .
D19C D 0.5650 1.0451 0.8335 0.082 Uiso 1 1 calc R U . . .
D19D D 0.6837 1.0208 0.7873 0.082 Uiso 1 1 calc R U . . .
C20' C 0.6574(10) 1.0904(7) 0.8723(6) 0.060(3) Uani 1 1 d D U . . .
C21' C 0.6886(10) 1.1651(8) 0.8481(6) 0.063(3) Uani 1 1 d D U . . .
C22' C 0.7011(10) 1.2185(7) 0.8920(6) 0.062(3) Uani 1 1 d D U . . .
C23' C 0.6802(11) 1.2001(7) 0.9585(6) 0.067(4) Uani 1 1 d D U . . .
C24' C 0.6506(11) 1.1244(7) 0.9775(6) 0.071(4) Uani 1 1 d D U . . .
H24B H 0.6384 1.1089 1.0220 0.085 Uiso 1 1 calc R U . . .
C25' C 0.7090(12) 1.1881(9) 0.7781(6) 0.081(5) Uani 1 1 d D U . . .
H25D H 0.7618 1.2197 0.7658 0.122 Uiso 1 1 calc R U . . .
H25E H 0.6448 1.2263 0.7716 0.122 Uiso 1 1 calc R U . . .
H25F H 0.7338 1.1333 0.7508 0.122 Uiso 1 1 calc R U . . .
C26' C 0.8331(13) 1.2912(9) 0.8633(8) 0.094(5) Uani 1 1 d D U . . .
H26D H 0.8788 1.2645 0.8203 0.142 Uiso 1 1 calc R U . . .
H26E H 0.8549 1.2549 0.8977 0.142 Uiso 1 1 calc R U . . .
H26F H 0.8373 1.3517 0.8674 0.142 Uiso 1 1 calc R U . . .
C27' C 0.6885(13) 1.2604(9) 1.0076(6) 0.085(5) Uani 1 1 d D U . . .
H27D H 0.6618 1.2405 1.0519 0.128 Uiso 1 1 calc R U . . .
H27E H 0.6478 1.3217 1.0040 0.128 Uiso 1 1 calc R U . . .
H27F H 0.7614 1.2578 0.9985 0.128 Uiso 1 1 calc R U . . .
O4' O 0.7269(8) 1.2949(5) 0.8702(4) 0.078(3) Uani 1 1 d . U . . .
Cl1 Cl 0.3430(10) 0.9357(8) 0.8133(6) 0.0991(17) Uani 0.463(9) 1 d D U P A 1
O5 O 0.2541(13) 0.9721(15) 0.7919(14) 0.153(7) Uani 0.463(9) 1 d D U P A 1
O6 O 0.3919(14) 1.0033(10) 0.8133(9) 0.118(5) Uani 0.463(9) 1 d D U P A 1
O7 O 0.4147(15) 0.8631(10) 0.7700(9) 0.134(5) Uani 0.463(9) 1 d D U P A 1
O8 O 0.311(2) 0.9045(17) 0.8782(7) 0.144(7) Uani 0.463(9) 1 d D U P A 1
Cl1' Cl 0.3341(8) 0.9408(7) 0.8065(5) 0.0991(17) Uani 0.537(9) 1 d D U P A 2
O5' O 0.2554(12) 1.0213(9) 0.8038(12) 0.153(7) Uani 0.537(9) 1 d D U P A 2
O6' O 0.4323(10) 0.9456(11) 0.7633(8) 0.118(5) Uani 0.537(9) 1 d D U P A 2
O7' O 0.3102(13) 0.8665(9) 0.7868(9) 0.134(5) Uani 0.537(9) 1 d D U P A 2
O8' O 0.3387(19) 0.9301(16) 0.8720(6) 0.144(7) Uani 0.537(9) 1 d D U P A 2
Cl2 Cl 0.8667(3) 0.6270(2) 0.83135(17) 0.0882(13) Uani 1 1 d D U . . .
O9 O 0.9778(4) 0.5999(5) 0.8082(4) 0.116(4) Uani 1 1 d D U . . .
O10 O 0.8307(6) 0.6710(4) 0.8944(2) 0.104(3) Uani 1 1 d D U . . .
O11 O 0.8280(6) 0.6870(4) 0.7864(3) 0.093(3) Uani 1 1 d D U . . .
O12 O 0.8305(6) 0.5503(4) 0.8362(4) 0.098(3) Uani 1 1 d D U . . .
Cl3 Cl 0.6913(3) 0.5551(2) 0.38373(18) 0.0915(13) Uani 1 1 d D U . . .
O13 O 0.6585(6) 0.4790(4) 0.3783(4) 0.125(4) Uani 1 1 d D U . . .
O14 O 0.6287(6) 0.6026(5) 0.4447(3) 0.118(4) Uani 1 1 d D U . . .
O15 O 0.6800(6) 0.6124(4) 0.3308(3) 0.108(3) Uani 1 1 d D U . . .
O16 O 0.7977(4) 0.5268(5) 0.3817(4) 0.096(3) Uani 1 1 d D U . . .
Cl4 Cl 0.8612(3) 0.9355(2) 0.64515(17) 0.0753(15) Uani 0.915(8) 1 d D U P B 1
O17 O 0.9466(5) 0.9694(5) 0.6391(4) 0.106(4) Uani 0.915(8) 1 d D U P B 1
O18 O 0.7662(4) 1.0066(4) 0.6651(4) 0.091(3) Uani 0.915(8) 1 d D U P B 1
O19 O 0.8731(6) 0.8977(5) 0.5834(2) 0.086(3) Uani 0.915(8) 1 d D U P B 1
O20 O 0.8587(7) 0.8684(4) 0.6930(3) 0.095(4) Uani 0.915(8) 1 d D U P B 1
Cl4' Cl 0.845(2) 0.9700(17) 0.6667(13) 0.0753(15) Uani 0.085(8) 1 d D U P B 2
O17' O 0.885(3) 1.006(3) 0.7088(18) 0.106(4) Uani 0.085(8) 1 d D U P B 2
O18' O 0.749(2) 1.032(3) 0.665(2) 0.091(3) Uani 0.085(8) 1 d D U P B 2
O19' O 0.918(3) 0.955(4) 0.6021(13) 0.086(3) Uani 0.085(8) 1 d D U P B 2
O20' O 0.827(4) 0.887(2) 0.691(3) 0.095(4) Uani 0.085(8) 1 d D U P B 2
N5 N 0.4030(19) 0.5516(13) 0.8718(12) 0.180(9) Uani 1 1 d D U . . .
C28 C 0.348(2) 0.6069(15) 0.8530(12) 0.160(10) Uani 1 1 d D U . . .
C29 C 0.2834(19) 0.6829(14) 0.8299(11) 0.168(9) Uani 1 1 d D U . . .
H29A H 0.3165 0.7315 0.8201 0.202 Uiso 1 1 calc R U . . .
H29B H 0.2150 0.7054 0.8638 0.202 Uiso 1 1 calc R U . . .
C30 C 0.2702(17) 0.6536(13) 0.7695(9) 0.151(8) Uani 1 1 d D U . . .
H30A H 0.3388 0.6320 0.7356 0.182 Uiso 1 1 calc R U . . .
H30B H 0.2269 0.7047 0.7522 0.182 Uiso 1 1 calc R U . . .
C31 C 0.2189(19) 0.5799(15) 0.7851(13) 0.195(11) Uani 1 1 d D U . . .
H31A H 0.1977 0.5691 0.7479 0.292 Uiso 1 1 calc R U . . .
H31B H 0.1577 0.5975 0.8241 0.292 Uiso 1 1 calc R U . . .
H31C H 0.2680 0.5253 0.7932 0.292 Uiso 1 1 calc R U . . .
N6 N 0.9962(12) 0.6769(9) 0.3150(7) 0.104(5) Uani 1 1 d D U . . .
C32 C 0.9622(14) 0.6512(10) 0.2817(8) 0.095(5) Uani 1 1 d D U . . .
C33 C 0.9178(13) 0.6173(10) 0.2404(8) 0.107(5) Uani 1 1 d D U . . .
H33A H 0.8563 0.6008 0.2686 0.128 Uiso 1 1 calc R U . . .
H33B H 0.9691 0.5623 0.2169 0.128 Uiso 1 1 calc R U . . .
C34 C 0.8861(17) 0.6806(12) 0.1914(9) 0.144(8) Uani 1 1 d D U . . .
H34A H 0.9483 0.6936 0.1608 0.172 Uiso 1 1 calc R U . . .
H34B H 0.8383 0.7373 0.2143 0.172 Uiso 1 1 calc R U . . .
C35 C 0.8331(16) 0.6445(15) 0.1528(10) 0.160(8) Uani 1 1 d D U . . .
H35A H 0.8171 0.6871 0.1199 0.240 Uiso 1 1 calc R U . . .
H35B H 0.7687 0.6356 0.1825 0.240 Uiso 1 1 calc R U . . .
H35C H 0.8792 0.5875 0.1310 0.240 Uiso 1 1 calc R U . . .
N7 N 0.4329(13) 0.3456(9) 0.3348(8) 0.104(5) Uani 1 1 d D U . . .
C36 C 0.4807(14) 0.3374(11) 0.3691(9) 0.096(6) Uani 1 1 d D U . . .
C37 C 0.5431(14) 0.3252(10) 0.4123(8) 0.112(6) Uani 1 1 d D U . . .
H37A H 0.5021 0.3638 0.4522 0.135 Uiso 1 1 calc R U . . .
H37B H 0.6045 0.3460 0.3902 0.135 Uiso 1 1 calc R U . . .
C38 C 0.5799(13) 0.2322(9) 0.4326(8) 0.109(5) Uani 1 1 d D U . . .
H38A H 0.5196 0.2143 0.4611 0.131 Uiso 1 1 calc R U . . .
H38B H 0.6268 0.2302 0.4585 0.131 Uiso 1 1 calc R U . . .
C39 C 0.6367(15) 0.1663(11) 0.3750(8) 0.126(7) Uani 1 1 d D U . . .
H39A H 0.6607 0.1066 0.3908 0.189 Uiso 1 1 calc R U . . .
H39B H 0.6965 0.1836 0.3465 0.189 Uiso 1 1 calc R U . . .
H39C H 0.5898 0.1659 0.3502 0.189 Uiso 1 1 calc R U . . .
N8 N 0.9244(13) 1.0519(10) 0.8670(7) 0.113(5) Uani 1 1 d D U . . .
C40 C 0.9787(16) 1.0393(12) 0.8148(8) 0.111(6) Uani 1 1 d D U . . .
C41 C 1.0516(14) 1.0159(9) 0.7497(7) 0.111(6) Uani 1 1 d D U . . .
H41A H 1.0300 0.9768 0.7261 0.133 Uiso 1 1 calc R U . . .
H41B H 1.1218 0.9840 0.7520 0.133 Uiso 1 1 calc R U . . .
C42 C 1.0523(17) 1.1009(9) 0.7152(7) 0.133(8) Uani 1 1 d D U . . .
H42A H 1.0792 1.1374 0.7373 0.160 Uiso 1 1 calc R U . . .
H42B H 0.9806 1.1351 0.7173 0.160 Uiso 1 1 calc R U . . .
C43 C 1.1197(15) 1.0819(12) 0.6445(8) 0.133(7) Uani 1 1 d D U . . .
H43A H 1.1279 1.1379 0.6242 0.199 Uiso 1 1 calc R U . . .
H43B H 1.0868 1.0544 0.6210 0.199 Uiso 1 1 calc R U . . .
H43C H 1.1879 1.0413 0.6424 0.199 Uiso 1 1 calc R U . . .
N9 N 0.4295(14) 1.1964(10) 0.8319(7) 0.129(6) Uani 1 1 d D U . . .
C44 C 0.4149(15) 1.1852(11) 0.7848(7) 0.105(6) Uani 1 1 d D U . . .
C45 C 0.3991(11) 1.1644(10) 0.7251(6) 0.093(5) Uani 1 1 d D U . . .
H45A H 0.3621 1.2199 0.7084 0.111 Uiso 1 1 calc R U . . .
H45B H 0.3546 1.1241 0.7349 0.111 Uiso 1 1 calc R U . . .
C46 C 0.4985(10) 1.1210(8) 0.6734(7) 0.088(5) Uani 1 1 d D U . . .
H46A H 0.4832 1.0941 0.6388 0.105 Uiso 1 1 calc R U . . .
H46B H 0.5415 1.0724 0.6928 0.105 Uiso 1 1 calc R U . . .
C47 C 0.5595(12) 1.1854(10) 0.6428(8) 0.102(5) Uani 1 1 d D U . . .
H47A H 0.6225 1.1541 0.6081 0.153 Uiso 1 1 calc R U . . .
H47B H 0.5788 1.2095 0.6763 0.153 Uiso 1 1 calc R U . . .
H47C H 0.5169 1.2343 0.6242 0.153 Uiso 1 1 calc R U . . .
N10 N 1.116(3) 0.608(3) 0.013(3) 0.207(14) Uani 0.5 1 d D U P C -1
C48 C 1.052(3) 0.597(3) -0.003(3) 0.207(14) Uani 0.5 1 d D U P C -1
C49 C 0.977(4) 0.563(3) -0.018(4) 0.25(3) Uani 0.5 1 d D U P C -1
H49A H 0.9938 0.5594 -0.0662 0.306 Uiso 0.5 1 calc R U P C -1
H49B H 0.9077 0.6077 -0.0007 0.306 Uiso 0.5 1 calc R U P C -1
C50 C 0.969(4) 0.475(3) 0.008(4) 0.25(3) Uani 0.5 1 d D U P C -1
H50A H 0.9509 0.4790 0.0565 0.306 Uiso 0.5 1 calc R U P C -1
H50B H 1.0380 0.4306 -0.0087 0.306 Uiso 0.5 1 calc R U P C -1
C51 C 0.890(4) 0.442(3) -0.009(4) 0.207(14) Uani 0.5 1 d D U P C -1
H51D H 0.8900 0.3839 0.0103 0.310 Uiso 0.5 1 calc R U P C -1
H51A H 0.8211 0.4846 0.0090 0.310 Uiso 0.5 1 calc R U P C -1
H51B H 0.9084 0.4362 -0.0564 0.310 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 1.790(6) . ?
Fe1 O1 1.808(7) 2_766 ?
Fe1 N3 1.958(8) . ?
Fe1 N2 1.969(7) . ?
Fe1 N4 1.973(7) . ?
Fe1 N1 1.992(7) . ?
Fe1 Fe1 2.717(4) 2_766 ?
O1 Fe1 1.808(7) 2_766 ?
N1 C19 1.461(14) . ?
N1 C1 1.478(13) . ?
N1 C10 1.521(14) . ?
N2 C6 1.328(14) . ?
N2 C2 1.344(13) . ?
N3 C15 1.333(14) . ?
N3 C11 1.348(13) . ?
N4 C20 1.348(14) . ?
N4 C24 1.352(13) . ?
C1 C2 1.517(15) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C2 C3 1.375(14) . ?
C3 C4 1.401(15) . ?
C3 C7 1.510(14) . ?
C4 O2 1.368(13) . ?
C4 C5 1.390(15) . ?
C5 C6 1.366(15) . ?
C5 C9 1.513(15) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O2 1.432(14) . ?
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 C11 1.474(14) . ?
C10 D10A 0.9900 . ?
C10 D10B 0.9900 . ?
C11 C12 1.400(14) . ?
C12 C13 1.357(14) . ?
C12 C16 1.518(14) . ?
C13 O3 1.397(13) . ?
C13 C14 1.414(15) . ?
C14 C15 1.397(15) . ?
C14 C18 1.482(15) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O3 1.444(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.506(14) . ?
C19 D19A 0.9900 . ?
C19 D19B 0.9900 . ?
C20 C21 1.394(14) . ?
C21 C22 1.390(14) . ?
C21 C25 1.483(15) . ?
C22 O4 1.358(14) . ?
C22 C23 1.394(15) . ?
C23 C24 1.380(14) . ?
C23 C27 1.506(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O4 1.430(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Fe1' O1' 1.790(6) . ?
Fe1' O1' 1.809(8) 2_677 ?
Fe1' N3' 1.958(8) . ?
Fe1' N2' 1.969(7) . ?
Fe1' N4' 1.973(7) . ?
Fe1' N1' 1.992(7) . ?
Fe1' Fe1' 2.705(4) 2_677 ?
O1' Fe1' 1.809(8) 2_677 ?
N1' C19' 1.478(14) . ?
N1' C1' 1.499(14) . ?
N1' C10' 1.504(15) . ?
N2' C6' 1.327(14) . ?
N2' C2' 1.333(13) . ?
N3' C15' 1.311(14) . ?
N3' C11' 1.383(15) . ?
N4' C24' 1.330(14) . ?
N4' C20' 1.355(13) . ?
C1' C2' 1.504(14) . ?
C1' D1'A 0.9900 . ?
C1' D1'B 0.9900 . ?
C2' C3' 1.362(14) . ?
C3' C4' 1.401(15) . ?
C3' C7' 1.511(15) . ?
C4' O2' 1.366(12) . ?
C4' C5' 1.398(15) . ?
C5' C6' 1.380(14) . ?
C5' C9' 1.514(15) . ?
C6' H6'A 0.9500 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' O2' 1.407(14) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' C11' 1.466(15) . ?
C10' D10C 0.9900 . ?
C10' D10D 0.9900 . ?
C11' C12' 1.399(16) . ?
C12' C13' 1.350(15) . ?
C12' C16' 1.529(16) . ?
C13' O3' 1.391(14) . ?
C13' C14' 1.420(16) . ?
C14' C15' 1.394(16) . ?
C14' C18' 1.468(16) . ?
C15' H15B 0.9500 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' O3' 1.449(15) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C20' 1.503(14) . ?
C19' D19C 0.9900 . ?
C19' D19D 0.9900 . ?
C20' C21' 1.392(14) . ?
C21' C22' 1.387(14) . ?
C21' C25' 1.486(14) . ?
C22' O4' 1.373(13) . ?
C22' C23' 1.399(14) . ?
C23' C24' 1.375(14) . ?
C23' C27' 1.515(15) . ?
C24' H24B 0.9500 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' O4' 1.453(17) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
Cl1 O7 1.431(3) . ?
Cl1 O8 1.431(3) . ?
Cl1 O5 1.431(3) . ?
Cl1 O6 1.432(3) . ?
Cl1' O7' 1.431(3) . ?
Cl1' O8' 1.431(3) . ?
Cl1' O6' 1.431(3) . ?
Cl1' O5' 1.432(3) . ?
Cl2 O12 1.431(3) . ?
Cl2 O10 1.431(3) . ?
Cl2 O11 1.432(3) . ?
Cl2 O9 1.432(3) . ?
Cl3 O13 1.430(3) . ?
Cl3 O15 1.431(3) . ?
Cl3 O16 1.431(3) . ?
Cl3 O14 1.434(3) . ?
Cl4 O19 1.431(3) . ?
Cl4 O17 1.431(3) . ?
Cl4 O20 1.431(3) . ?
Cl4 O18 1.432(3) . ?
Cl4' O17' 1.431(3) . ?
Cl4' O18' 1.431(3) . ?
Cl4' O20' 1.431(3) . ?
Cl4' O19' 1.431(3) . ?
N5 C28 1.133(9) . ?
C28 C29 1.446(11) . ?
C29 C30 1.490(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N6 C32 1.133(9) . ?
C32 C33 1.446(11) . ?
C33 C34 1.490(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.514(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N7 C36 1.133(9) . ?
C36 C37 1.447(11) . ?
C37 C38 1.490(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.513(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N8 C40 1.133(9) . ?
C40 C41 1.447(11) . ?
C41 C42 1.490(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N9 C44 1.133(9) . ?
C44 C45 1.446(11) . ?
C45 C46 1.491(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.513(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N10 C48 1.133(9) . ?
C48 C49 1.447(11) . ?
C49 C50 1.490(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.513(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51D 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 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 O1 81.9(3) . 2_766 ?
O1 Fe1 N3 98.0(3) . . ?
O1 Fe1 N3 179.3(4) 2_766 . ?
O1 Fe1 N2 99.4(3) . . ?
O1 Fe1 N2 93.6(3) 2_766 . ?
N3 Fe1 N2 87.2(3) . . ?
O1 Fe1 N4 98.1(3) . . ?
O1 Fe1 N4 94.3(3) 2_766 . ?
N3 Fe1 N4 85.0(3) . . ?
N2 Fe1 N4 161.7(3) . . ?
O1 Fe1 N1 176.0(3) . . ?
O1 Fe1 N1 94.2(3) 2_766 . ?
N3 Fe1 N1 86.0(3) . . ?
N2 Fe1 N1 81.4(3) . . ?
N4 Fe1 N1 81.6(3) . . ?
O1 Fe1 Fe1 41.2(2) . 2_766 ?
O1 Fe1 Fe1 40.71(19) 2_766 2_766 ?
N3 Fe1 Fe1 139.2(3) . 2_766 ?
N2 Fe1 Fe1 98.6(2) . 2_766 ?
N4 Fe1 Fe1 98.2(2) . 2_766 ?
N1 Fe1 Fe1 134.9(3) . 2_766 ?
Fe1 O1 Fe1 98.1(3) . 2_766 ?
C19 N1 C1 111.5(9) . . ?
C19 N1 C10 111.3(9) . . ?
C1 N1 C10 111.9(9) . . ?
C19 N1 Fe1 107.0(6) . . ?
C1 N1 Fe1 105.8(6) . . ?
C10 N1 Fe1 109.0(6) . . ?
C6 N2 C2 118.2(9) . . ?
C6 N2 Fe1 127.2(8) . . ?
C2 N2 Fe1 114.6(7) . . ?
C15 N3 C11 121.4(10) . . ?
C15 N3 Fe1 123.8(8) . . ?
C11 N3 Fe1 114.7(7) . . ?
C20 N4 C24 119.7(9) . . ?
C20 N4 Fe1 114.4(7) . . ?
C24 N4 Fe1 125.8(7) . . ?
N1 C1 C2 107.6(9) . . ?
N1 C1 D1A 110.2 . . ?
C2 C1 D1A 110.2 . . ?
N1 C1 D1B 110.2 . . ?
C2 C1 D1B 110.2 . . ?
D1A C1 D1B 108.5 . . ?
N2 C2 C3 123.3(11) . . ?
N2 C2 C1 113.0(10) . . ?
C3 C2 C1 123.5(11) . . ?
C2 C3 C4 116.3(11) . . ?
C2 C3 C7 122.3(11) . . ?
C4 C3 C7 121.3(11) . . ?
O2 C4 C5 118.2(11) . . ?
O2 C4 C3 120.3(11) . . ?
C5 C4 C3 121.2(11) . . ?
C6 C5 C4 116.6(12) . . ?
C6 C5 C9 122.0(12) . . ?
C4 C5 C9 121.4(11) . . ?
N2 C6 C5 124.1(12) . . ?
N2 C6 H6A 117.9 . . ?
C5 C6 H6A 117.9 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 O2 C8 115.1(10) . . ?
C11 C10 N1 113.1(10) . . ?
C11 C10 D10A 109.0 . . ?
N1 C10 D10A 109.0 . . ?
C11 C10 D10B 109.0 . . ?
N1 C10 D10B 109.0 . . ?
D10A C10 D10B 107.8 . . ?
N3 C11 C12 120.3(10) . . ?
N3 C11 C10 117.1(10) . . ?
C12 C11 C10 122.6(11) . . ?
C13 C12 C11 118.0(11) . . ?
C13 C12 C16 123.1(12) . . ?
C11 C12 C16 118.8(11) . . ?
C12 C13 O3 120.8(11) . . ?
C12 C13 C14 122.5(11) . . ?
O3 C13 C14 116.7(11) . . ?
C15 C14 C13 115.7(11) . . ?
C15 C14 C18 121.1(11) . . ?
C13 C14 C18 123.2(12) . . ?
N3 C15 C14 121.9(11) . . ?
N3 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 O3 C17 111.4(10) . . ?
N1 C19 C20 109.0(10) . . ?
N1 C19 D19A 109.9 . . ?
C20 C19 D19A 109.9 . . ?
N1 C19 D19B 109.9 . . ?
C20 C19 D19B 109.9 . . ?
D19A C19 D19B 108.3 . . ?
N4 C20 C21 121.8(10) . . ?
N4 C20 C19 113.5(10) . . ?
C21 C20 C19 124.7(11) . . ?
C22 C21 C20 116.9(11) . . ?
C22 C21 C25 121.1(11) . . ?
C20 C21 C25 122.0(11) . . ?
O4 C22 C21 117.5(11) . . ?
O4 C22 C23 120.3(11) . . ?
C21 C22 C23 122.2(11) . . ?
C24 C23 C22 116.6(11) . . ?
C24 C23 C27 118.1(11) . . ?
C22 C23 C27 125.1(11) . . ?
N4 C24 C23 122.6(11) . . ?
N4 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 O4 C26 118.1(11) . . ?
O1' Fe1' O1' 82.5(3) . 2_677 ?
O1' Fe1' N3' 98.0(3) . . ?
O1' Fe1' N3' 178.3(3) 2_677 . ?
O1' Fe1' N2' 99.4(3) . . ?
O1' Fe1' N2' 94.3(3) 2_677 . ?
N3' Fe1' N2' 87.2(3) . . ?
O1' Fe1' N4' 98.1(3) . . ?
O1' Fe1' N4' 93.3(3) 2_677 . ?
N3' Fe1' N4' 85.0(3) . . ?
N2' Fe1' N4' 161.7(3) . . ?
O1' Fe1' N1' 175.9(3) . . ?
O1' Fe1' N1' 93.4(3) 2_677 . ?
N3' Fe1' N1' 86.0(3) . . ?
N2' Fe1' N1' 81.4(3) . . ?
N4' Fe1' N1' 81.6(3) . . ?
O1' Fe1' Fe1' 41.5(2) . 2_677 ?
O1' Fe1' Fe1' 41.01(19) 2_677 2_677 ?
N3' Fe1' Fe1' 139.5(3) . 2_677 ?
N2' Fe1' Fe1' 99.1(3) . 2_677 ?
N4' Fe1' Fe1' 97.6(2) . 2_677 ?
N1' Fe1' Fe1' 134.4(3) . 2_677 ?
Fe1' O1' Fe1' 97.4(3) . 2_677 ?
C19' N1' C1' 112.1(9) . . ?
C19' N1' C10' 111.9(9) . . ?
C1' N1' C10' 110.8(9) . . ?
C19' N1' Fe1' 106.2(6) . . ?
C1' N1' Fe1' 105.7(6) . . ?
C10' N1' Fe1' 109.9(7) . . ?
C6' N2' C2' 120.4(9) . . ?
C6' N2' Fe1' 124.3(7) . . ?
C2' N2' Fe1' 115.3(7) . . ?
C15' N3' C11' 118.4(11) . . ?
C15' N3' Fe1' 127.9(9) . . ?
C11' N3' Fe1' 113.7(8) . . ?
C24' N4' C20' 120.1(9) . . ?
C24' N4' Fe1' 125.6(7) . . ?
C20' N4' Fe1' 114.3(7) . . ?
N1' C1' C2' 108.6(10) . . ?
N1' C1' D1'A 110.0 . . ?
C2' C1' D1'A 110.0 . . ?
N1' C1' D1'B 110.0 . . ?
C2' C1' D1'B 110.0 . . ?
D1'A C1' D1'B 108.3 . . ?
N2' C2' C3' 122.0(10) . . ?
N2' C2' C1' 113.3(9) . . ?
C3' C2' C1' 124.7(11) . . ?
C2' C3' C4' 117.3(11) . . ?
C2' C3' C7' 121.7(11) . . ?
C4' C3' C7' 120.8(10) . . ?
O2' C4' C5' 122.5(11) . . ?
O2' C4' C3' 116.4(11) . . ?
C5' C4' C3' 120.8(10) . . ?
C6' C5' C4' 116.3(11) . . ?
C6' C5' C9' 119.8(12) . . ?
C4' C5' C9' 123.8(11) . . ?
N2' C6' C5' 122.7(12) . . ?
N2' C6' H6'A 118.7 . . ?
C5' C6' H6'A 118.7 . . ?
C3' C7' H7'A 109.5 . . ?
C3' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C3' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
O2' C8' H8'A 109.5 . . ?
O2' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
O2' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C5' C9' H9'A 109.5 . . ?
C5' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C5' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C4' O2' C8' 120.4(12) . . ?
C11' C10' N1' 113.3(11) . . ?
C11' C10' D10C 108.9 . . ?
N1' C10' D10C 108.9 . . ?
C11' C10' D10D 108.9 . . ?
N1' C10' D10D 108.9 . . ?
D10C C10' D10D 107.7 . . ?
N3' C11' C12' 121.0(12) . . ?
N3' C11' C10' 117.0(12) . . ?
C12' C11' C10' 121.9(13) . . ?
C13' C12' C11' 118.1(13) . . ?
C13' C12' C16' 122.3(14) . . ?
C11' C12' C16' 119.6(13) . . ?
C12' C13' O3' 119.5(13) . . ?
C12' C13' C14' 122.5(14) . . ?
O3' C13' C14' 118.0(13) . . ?
C15' C14' C13' 114.7(13) . . ?
C15' C14' C18' 122.0(14) . . ?
C13' C14' C18' 123.4(14) . . ?
N3' C15' C14' 125.0(13) . . ?
N3' C15' H15B 117.5 . . ?
C14' C15' H15B 117.5 . . ?
C12' C16' H16D 109.5 . . ?
C12' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C12' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O3' C17' H17D 109.5 . . ?
O3' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
O3' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C14' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C13' O3' C17' 113.6(11) . . ?
N1' C19' C20' 107.8(10) . . ?
N1' C19' D19C 110.1 . . ?
C20' C19' D19C 110.1 . . ?
N1' C19' D19D 110.1 . . ?
C20' C19' D19D 110.1 . . ?
D19C C19' D19D 108.5 . . ?
N4' C20' C21' 121.2(10) . . ?
N4' C20' C19' 113.2(10) . . ?
C21' C20' C19' 125.5(11) . . ?
C22' C21' C20' 117.3(11) . . ?
C22' C21' C25' 120.2(11) . . ?
C20' C21' C25' 122.5(11) . . ?
O4' C22' C21' 118.6(11) . . ?
O4' C22' C23' 119.4(10) . . ?
C21' C22' C23' 121.8(11) . . ?
C24' C23' C22' 116.4(11) . . ?
C24' C23' C27' 121.3(11) . . ?
C22' C23' C27' 122.3(11) . . ?
N4' C24' C23' 123.2(11) . . ?
N4' C24' H24B 118.4 . . ?
C23' C24' H24B 118.4 . . ?
C21' C25' H25D 109.5 . . ?
C21' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C21' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O4' C26' H26D 109.5 . . ?
O4' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
O4' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C23' C27' H27D 109.5 . . ?
C23' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C22' O4' C26' 114.7(10) . . ?
O7 Cl1 O8 109.49(18) . . ?
O7 Cl1 O5 109.50(18) . . ?
O8 Cl1 O5 109.50(18) . . ?
O7 Cl1 O6 109.49(18) . . ?
O8 Cl1 O6 109.40(18) . . ?
O5 Cl1 O6 109.44(18) . . ?
O7' Cl1' O8' 109.51(18) . . ?
O7' Cl1' O6' 109.53(18) . . ?
O8' Cl1' O6' 109.44(18) . . ?
O7' Cl1' O5' 109.48(18) . . ?
O8' Cl1' O5' 109.45(18) . . ?
O6' Cl1' O5' 109.42(18) . . ?
O12 Cl2 O10 109.58(18) . . ?
O12 Cl2 O11 109.52(18) . . ?
O10 Cl2 O11 109.46(17) . . ?
O12 Cl2 O9 109.45(17) . . ?
O10 Cl2 O9 109.43(18) . . ?
O11 Cl2 O9 109.38(18) . . ?
O13 Cl3 O15 109.61(18) . . ?
O13 Cl3 O16 109.61(18) . . ?
O15 Cl3 O16 109.58(18) . . ?
O13 Cl3 O14 109.42(18) . . ?
O15 Cl3 O14 109.37(18) . . ?
O16 Cl3 O14 109.24(18) . . ?
O19 Cl4 O17 109.49(18) . . ?
O19 Cl4 O20 109.44(17) . . ?
O17 Cl4 O20 109.50(18) . . ?
O19 Cl4 O18 109.46(18) . . ?
O17 Cl4 O18 109.46(18) . . ?
O20 Cl4 O18 109.48(18) . . ?
O17' Cl4' O18' 109.48(18) . . ?
O17' Cl4' O20' 109.48(18) . . ?
O18' Cl4' O20' 109.47(19) . . ?
O17' Cl4' O19' 109.47(19) . . ?
O18' Cl4' O19' 109.47(18) . . ?
O20' Cl4' O19' 109.46(18) . . ?
N5 C28 C29 175(3) . . ?
C28 C29 C30 108(2) . . ?
C28 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 C31 110(2) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 179(2) . . ?
C32 C33 C34 114.7(13) . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 112.6(15) . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C37 179(2) . . ?
C36 C37 C38 115.5(14) . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 112.7(14) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C41 175(2) . . ?
C40 C41 C42 106.9(13) . . ?
C40 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 C43 110.3(13) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
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 . . ?
N9 C44 C45 176(2) . . ?
C44 C45 C46 112.4(13) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 112.9(12) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 C49 167(5) . . ?
C48 C49 C50 116(3) . . ?
C48 C49 H49A 108.2 . . ?
C50 C49 H49A 108.2 . . ?
C48 C49 H49B 108.2 . . ?
C50 C49 H49B 108.2 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 115(3) . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C51 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 H51D 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51D C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51D C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O1 Fe1 0.001(1) 2_766 . . 2_766 ?
N3 Fe1 O1 Fe1 179.3(3) . . . 2_766 ?
N2 Fe1 O1 Fe1 -92.3(3) . . . 2_766 ?
N4 Fe1 O1 Fe1 93.2(3) . . . 2_766 ?
C19 N1 C1 C2 -159.5(9) . . . . ?
C10 N1 C1 C2 75.1(11) . . . . ?
Fe1 N1 C1 C2 -43.5(10) . . . . ?
C6 N2 C2 C3 5.1(17) . . . . ?
Fe1 N2 C2 C3 -175.6(10) . . . . ?
C6 N2 C2 C1 -179.5(10) . . . . ?
Fe1 N2 C2 C1 -0.2(12) . . . . ?
N1 C1 C2 N2 29.4(13) . . . . ?
N1 C1 C2 C3 -155.1(11) . . . . ?
N2 C2 C3 C4 -4.7(18) . . . . ?
C1 C2 C3 C4 -179.6(11) . . . . ?
N2 C2 C3 C7 178.4(11) . . . . ?
C1 C2 C3 C7 3.4(19) . . . . ?
C2 C3 C4 O2 176.9(11) . . . . ?
C7 C3 C4 O2 -6.2(19) . . . . ?
C2 C3 C4 C5 3.1(19) . . . . ?
C7 C3 C4 C5 -180.0(12) . . . . ?
O2 C4 C5 C6 -175.9(12) . . . . ?
C3 C4 C5 C6 -2.0(19) . . . . ?
O2 C4 C5 C9 5.9(19) . . . . ?
C3 C4 C5 C9 179.7(12) . . . . ?
C2 N2 C6 C5 -3.9(18) . . . . ?
Fe1 N2 C6 C5 176.9(9) . . . . ?
C4 C5 C6 N2 2(2) . . . . ?
C9 C5 C6 N2 -179.4(12) . . . . ?
C5 C4 O2 C8 -103.8(14) . . . . ?
C3 C4 O2 C8 82.2(16) . . . . ?
C19 N1 C10 C11 113.3(11) . . . . ?
C1 N1 C10 C11 -121.2(11) . . . . ?
Fe1 N1 C10 C11 -4.5(12) . . . . ?
C15 N3 C11 C12 0.2(17) . . . . ?
Fe1 N3 C11 C12 176.7(9) . . . . ?
C15 N3 C11 C10 -179.4(11) . . . . ?
Fe1 N3 C11 C10 -2.9(14) . . . . ?
N1 C10 C11 N3 4.9(16) . . . . ?
N1 C10 C11 C12 -174.7(11) . . . . ?
N3 C11 C12 C13 -1.3(19) . . . . ?
C10 C11 C12 C13 178.3(13) . . . . ?
N3 C11 C12 C16 174.5(11) . . . . ?
C10 C11 C12 C16 -5.9(19) . . . . ?
C11 C12 C13 O3 -179.6(11) . . . . ?
C16 C12 C13 O3 5(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C16 C12 C13 C14 -172.6(12) . . . . ?
C12 C13 C14 C15 -3.3(19) . . . . ?
O3 C13 C14 C15 179.2(11) . . . . ?
C12 C13 C14 C18 175.4(13) . . . . ?
O3 C13 C14 C18 -2.1(19) . . . . ?
C11 N3 C15 C14 -0.6(18) . . . . ?
Fe1 N3 C15 C14 -176.9(9) . . . . ?
C13 C14 C15 N3 2.1(18) . . . . ?
C18 C14 C15 N3 -176.7(12) . . . . ?
C12 C13 O3 C17 82.7(15) . . . . ?
C14 C13 O3 C17 -99.7(13) . . . . ?
C1 N1 C19 C20 155.0(9) . . . . ?
C10 N1 C19 C20 -79.3(11) . . . . ?
Fe1 N1 C19 C20 39.7(10) . . . . ?
C24 N4 C20 C21 -4.6(17) . . . . ?
Fe1 N4 C20 C21 177.5(10) . . . . ?
C24 N4 C20 C19 176.7(10) . . . . ?
Fe1 N4 C20 C19 -1.2(12) . . . . ?
N1 C19 C20 N4 -26.0(14) . . . . ?
N1 C19 C20 C21 155.4(12) . . . . ?
N4 C20 C21 C22 4.7(19) . . . . ?
C19 C20 C21 C22 -176.8(12) . . . . ?
N4 C20 C21 C25 -175.3(12) . . . . ?
C19 C20 C21 C25 3(2) . . . . ?
C20 C21 C22 O4 -179.4(11) . . . . ?
C25 C21 C22 O4 0.6(19) . . . . ?
C20 C21 C22 C23 -1.3(19) . . . . ?
C25 C21 C22 C23 178.7(13) . . . . ?
O4 C22 C23 C24 176.1(11) . . . . ?
C21 C22 C23 C24 -1.9(19) . . . . ?
O4 C22 C23 C27 2(2) . . . . ?
C21 C22 C23 C27 -176.1(12) . . . . ?
C20 N4 C24 C23 1.0(16) . . . . ?
Fe1 N4 C24 C23 178.6(9) . . . . ?
C22 C23 C24 N4 2.2(18) . . . . ?
C27 C23 C24 N4 176.8(11) . . . . ?
C21 C22 O4 C26 -117.2(14) . . . . ?
C23 C22 O4 C26 64.7(16) . . . . ?
O1' Fe1' O1' Fe1' 0.002(2) 2_677 . . 2_677 ?
N3' Fe1' O1' Fe1' 178.4(3) . . . 2_677 ?
N2' Fe1' O1' Fe1' -93.2(4) . . . 2_677 ?
N4' Fe1' O1' Fe1' 92.4(4) . . . 2_677 ?
C19' N1' C1' C2' -155.8(10) . . . . ?
C10' N1' C1' C2' 78.5(12) . . . . ?
Fe1' N1' C1' C2' -40.5(11) . . . . ?
C6' N2' C2' C3' 6.8(19) . . . . ?
Fe1' N2' C2' C3' -174.1(11) . . . . ?
C6' N2' C2' C1' -176.0(12) . . . . ?
Fe1' N2' C2' C1' 3.1(14) . . . . ?
N1' C1' C2' N2' 25.4(15) . . . . ?
N1' C1' C2' C3' -157.4(13) . . . . ?
N2' C2' C3' C4' -9(2) . . . . ?
C1' C2' C3' C4' 174.5(13) . . . . ?
N2' C2' C3' C7' 175.7(13) . . . . ?
C1' C2' C3' C7' -1(2) . . . . ?
C2' C3' C4' O2' -179.4(12) . . . . ?
C7' C3' C4' O2' -4(2) . . . . ?
C2' C3' C4' C5' 7(2) . . . . ?
C7' C3' C4' C5' -177.4(14) . . . . ?
O2' C4' C5' C6' -176.7(13) . . . . ?
C3' C4' C5' C6' -3(2) . . . . ?
O2' C4' C5' C9' 2(2) . . . . ?
C3' C4' C5' C9' 175.1(14) . . . . ?
C2' N2' C6' C5' -3(2) . . . . ?
Fe1' N2' C6' C5' 178.0(10) . . . . ?
C4' C5' C6' N2' 1(2) . . . . ?
C9' C5' C6' N2' -177.2(13) . . . . ?
C5' C4' O2' C8' -54.3(19) . . . . ?
C3' C4' O2' C8' 132.0(14) . . . . ?
C19' N1' C10' C11' 114.8(11) . . . . ?
C1' N1' C10' C11' -119.3(10) . . . . ?
Fe1' N1' C10' C11' -2.9(12) . . . . ?
C15' N3' C11' C12' -4.8(17) . . . . ?
Fe1' N3' C11' C12' 175.3(10) . . . . ?
C15' N3' C11' C10' 178.6(10) . . . . ?
Fe1' N3' C11' C10' -1.2(13) . . . . ?
N1' C10' C11' N3' 2.8(15) . . . . ?
N1' C10' C11' C12' -173.8(11) . . . . ?
N3' C11' C12' C13' 0.6(19) . . . . ?
C10' C11' C12' C13' 177.0(12) . . . . ?
N3' C11' C12' C16' 179.4(11) . . . . ?
C10' C11' C12' C16' -4.2(19) . . . . ?
C11' C12' C13' O3' -178.5(12) . . . . ?
C16' C12' C13' O3' 3(2) . . . . ?
C11' C12' C13' C14' 3(2) . . . . ?
C16' C12' C13' C14' -175.6(12) . . . . ?
C12' C13' C14' C15' -3(2) . . . . ?
O3' C13' C14' C15' 179.0(12) . . . . ?
C12' C13' C14' C18' 176.4(14) . . . . ?
O3' C13' C14' C18' -2(2) . . . . ?
C11' N3' C15' C14' 5.5(18) . . . . ?
Fe1' N3' C15' C14' -174.7(10) . . . . ?
C13' C14' C15' N3' -2(2) . . . . ?
C18' C14' C15' N3' 179.1(12) . . . . ?
C12' C13' O3' C17' 98.4(17) . . . . ?
C14' C13' O3' C17' -83.3(17) . . . . ?
C1' N1' C19' C20' 158.2(10) . . . . ?
C10' N1' C19' C20' -76.6(11) . . . . ?
Fe1' N1' C19' C20' 43.3(11) . . . . ?
C24' N4' C20' C21' -1.1(18) . . . . ?
Fe1' N4' C20' C21' -179.1(10) . . . . ?
C24' N4' C20' C19' -179.1(11) . . . . ?
Fe1' N4' C20' C19' 2.9(13) . . . . ?
N1' C19' C20' N4' -31.0(14) . . . . ?
N1' C19' C20' C21' 151.1(12) . . . . ?
N4' C20' C21' C22' 1.3(19) . . . . ?
C19' C20' C21' C22' 179.0(13) . . . . ?
N4' C20' C21' C25' -179.2(12) . . . . ?
C19' C20' C21' C25' -1(2) . . . . ?
C20' C21' C22' O4' -176.9(11) . . . . ?
C25' C21' C22' O4' 3.6(19) . . . . ?
C20' C21' C22' C23' -2(2) . . . . ?
C25' C21' C22' C23' 178.4(13) . . . . ?
O4' C22' C23' C24' 177.4(12) . . . . ?
C21' C22' C23' C24' 3(2) . . . . ?
O4' C22' C23' C27' -2(2) . . . . ?
C21' C22' C23' C27' -176.9(13) . . . . ?
C20' N4' C24' C23' 1.7(19) . . . . ?
Fe1' N4' C24' C23' 179.5(10) . . . . ?
C22' C23' C24' N4' -2(2) . . . . ?
C27' C23' C24' N4' 177.1(13) . . . . ?
C21' C22' O4' C26' -107.6(14) . . . . ?
C23' C22' O4' C26' 77.4(15) . . . . ?
C28 C29 C30 C31 60(3) . . . . ?
C32 C33 C34 C35 -175.8(17) . . . . ?
C36 C37 C38 C39 54(2) . . . . ?
C40 C41 C42 C43 -174.9(18) . . . . ?
C44 C45 C46 C47 -73.5(18) . . . . ?
N10 C48 C49 C50 6(32) . . . . ?
C48 C49 C50 C51 -179(6) . . . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.429
_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_13307_0m
_database_code_depnum_ccdc_archive 'CCDC 2111624'
loop_
_audit_author_name
_audit_author_address
'Gregory Rohde'
;Marshall School
United States of America
;
_audit_update_record             
;
2021-09-24 deposited with the CCDC.	2021-10-29 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         
'C54 H72 Fe2 N8 O8, 3(Cl O4), 2(C4 H7 N), 2(H2 O)'
_chemical_formula_sum            'C62 H90 Cl3 Fe2 N10 O22'
_chemical_formula_weight         1545.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   27.9262(12)
_cell_length_b                   11.1080(4)
_cell_length_c                   22.8446(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.110(3)
_cell_angle_gamma                90
_cell_volume                     6841.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3170
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      65.93

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             3244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14758
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_full        66.664
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6021
_reflns_number_gt                3441
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXP'
_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)+(0.1548P)²+6.3536P] 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         6021
_refine_ls_number_parameters     499
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2707
_refine_ls_wR_factor_gt          0.2250
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.026
_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 0.03321(4) 0.06670(9) 0.03589(5) 0.0403(3) Uani 1 1 d . . . . .
O1 O 0.01750(16) -0.0890(4) 0.0322(2) 0.0432(11) Uani 1 1 d . . . . .
N1 N 0.0505(2) 0.2428(5) 0.0376(3) 0.0428(13) Uani 1 1 d . . . . .
N2 N 0.08429(19) 0.0591(5) -0.0109(2) 0.0405(12) Uani 1 1 d . . . . .
N3 N 0.0900(2) 0.0565(5) 0.1094(3) 0.0460(14) Uani 1 1 d . . . . .
N4 N -0.0061(2) 0.1216(5) 0.0917(2) 0.0434(13) Uani 1 1 d . . . . .
C1 C 0.0610(3) 0.2672(6) -0.0216(3) 0.0452(16) Uani 1 1 d . . . . .
H1A H 0.0788 0.3447 -0.0199 0.054 Uiso 1 1 calc R U . . .
H1B H 0.0296 0.2726 -0.0539 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0926(2) 0.1653(6) -0.0351(3) 0.0430(16) Uani 1 1 d . . . . .
C3 C 0.1260(3) 0.1775(6) -0.0683(3) 0.0510(18) Uani 1 1 d . . . . .
C4 C 0.1532(3) 0.0747(7) -0.0759(4) 0.0541(19) Uani 1 1 d . . . . .
C5 C 0.1455(3) -0.0350(6) -0.0501(4) 0.0505(18) Uani 1 1 d . . . . .
C6 C 0.1105(2) -0.0378(6) -0.0170(3) 0.0423(16) Uani 1 1 d . . . . .
H6A H 0.1051 -0.1108 0.0019 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1349(3) 0.2957(7) -0.0969(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.1498 0.3536 -0.0649 0.100 Uiso 1 1 calc R U . . .
H7B H 0.1033 0.3275 -0.1214 0.100 Uiso 1 1 calc R U . . .
H7C H 0.1574 0.2826 -0.1228 0.100 Uiso 1 1 calc R U . . .
O2 O 0.1865(2) 0.0815(5) -0.1097(3) 0.0678(16) Uani 1 1 d . . . . .
C8 C 0.2362(4) 0.1073(12) -0.0766(7) 0.121(5) Uani 1 1 d . . . . .
H8A H 0.2584 0.0965 -0.1031 0.182 Uiso 1 1 calc R U . . .
H8B H 0.2460 0.0525 -0.0419 0.182 Uiso 1 1 calc R U . . .
H8C H 0.2383 0.1906 -0.0620 0.182 Uiso 1 1 calc R U . . .
C9 C 0.1734(3) -0.1473(7) -0.0577(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.1635 -0.2133 -0.0349 0.088 Uiso 1 1 calc R U . . .
H9B H 0.2091 -0.1329 -0.0424 0.088 Uiso 1 1 calc R U . . .
H9C H 0.1657 -0.1688 -0.1007 0.088 Uiso 1 1 calc R U . . .
C10 C 0.0953(3) 0.2691(6) 0.0888(3) 0.0491(17) Uani 1 1 d . . . . .
H10A H 0.0867 0.3314 0.1154 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1219 0.3019 0.0721 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1145(3) 0.1582(6) 0.1264(3) 0.0467(17) Uani 1 1 d . . . . .
C12 C 0.1566(3) 0.1610(7) 0.1739(4) 0.0560(19) Uani 1 1 d . . . . .
C13 C 0.1719(3) 0.0521(8) 0.2037(4) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.1462(3) -0.0537(7) 0.1880(3) 0.0560(19) Uani 1 1 d . . . . .
C15 C 0.1047(3) -0.0462(6) 0.1390(3) 0.0485(17) Uani 1 1 d . . . . .
H15A H 0.0860 -0.1171 0.1260 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1863(3) 0.2738(8) 0.1882(4) 0.077(3) Uani 1 1 d . . . . .
H16A H 0.1802 0.3246 0.1519 0.115 Uiso 1 1 calc R U . . .
H16B H 0.2217 0.2536 0.2014 0.115 Uiso 1 1 calc R U . . .
H16C H 0.1766 0.3173 0.2206 0.115 Uiso 1 1 calc R U . . .
O3 O 0.2161(3) 0.0451(7) 0.2480(4) 0.116(3) Uani 1 1 d . . . . .
C17 C 0.2215(5) 0.0979(14) 0.2988(6) 0.122(5) Uani 1 1 d . . . . .
H17A H 0.2546 0.0803 0.3250 0.183 Uiso 1 1 calc R U . . .
H17B H 0.1963 0.0689 0.3182 0.183 Uiso 1 1 calc R U . . .
H17C H 0.2179 0.1850 0.2923 0.183 Uiso 1 1 calc R U . . .
C18 C 0.1607(3) -0.1713(8) 0.2212(4) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.1775 -0.1549 0.2637 0.110 Uiso 1 1 calc R U . . .
H18B H 0.1830 -0.2157 0.2023 0.110 Uiso 1 1 calc R U . . .
H18C H 0.1308 -0.2194 0.2190 0.110 Uiso 1 1 calc R U . . .
C19 C 0.0052(3) 0.3086(6) 0.0445(3) 0.0481(17) Uani 1 1 d . . . . .
H19A H -0.0195 0.3151 0.0047 0.058 Uiso 1 1 calc R U . . .
H19B H 0.0143 0.3909 0.0601 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0166(3) 0.2392(6) 0.0884(3) 0.0471(17) Uani 1 1 d . . . . .
C21 C -0.0466(3) 0.2941(7) 0.1225(3) 0.0511(18) Uani 1 1 d . . . . .
C22 C -0.0625(3) 0.2198(7) 0.1625(3) 0.0530(19) Uani 1 1 d . . . . .
C23 C -0.0506(3) 0.0972(7) 0.1678(3) 0.0485(18) Uani 1 1 d . . . . .
C24 C -0.0225(3) 0.0528(7) 0.1311(3) 0.0489(17) Uani 1 1 d . . . . .
H24A H -0.0142 -0.0303 0.1338 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0604(3) 0.4243(7) 0.1144(4) 0.061(2) Uani 1 1 d . . . . .
H25A H -0.0832 0.4443 0.1390 0.092 Uiso 1 1 calc R U . . .
H25B H -0.0766 0.4401 0.0716 0.092 Uiso 1 1 calc R U . . .
H25C H -0.0304 0.4737 0.1272 0.092 Uiso 1 1 calc R U . . .
O4 O -0.09352(19) 0.2661(5) 0.1945(2) 0.0617(14) Uani 1 1 d . . . . .
C26 C -0.0682(3) 0.3199(9) 0.2517(4) 0.076(3) Uani 1 1 d . . . . .
H26A H -0.0920 0.3647 0.2680 0.114 Uiso 1 1 calc R U . . .
H26B H -0.0425 0.3750 0.2455 0.114 Uiso 1 1 calc R U . . .
H26C H -0.0528 0.2566 0.2803 0.114 Uiso 1 1 calc R U . . .
C27 C -0.0701(3) 0.0162(8) 0.2100(4) 0.059(2) Uani 1 1 d . . . . .
H27A H -0.0621 -0.0678 0.2035 0.088 Uiso 1 1 calc R U . . .
H27B H -0.1062 0.0255 0.2016 0.088 Uiso 1 1 calc R U . . .
H27C H -0.0546 0.0388 0.2522 0.088 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15333(8) 0.60578(19) 0.06256(10) 0.0582(6) Uani 0.907(4) 1 d D . P A 1
O5 O 0.19730(19) 0.6745(6) 0.0694(3) 0.115(3) Uani 0.907(4) 1 d D . P A 1
O6 O 0.1516(2) 0.5134(6) 0.0191(3) 0.107(3) Uani 0.907(4) 1 d D . P A 1
O7 O 0.1539(2) 0.5522(5) 0.1191(2) 0.078(2) Uani 0.907(4) 1 d D . P A 1
O8 O 0.11140(19) 0.6813(5) 0.0434(3) 0.088(2) Uani 0.907(4) 1 d D . P A 1
Cl1' Cl 0.1236(7) 0.5849(17) 0.0739(9) 0.0582(6) Uani 0.093(4) 1 d D . P A 2
O5' O 0.0729(9) 0.568(4) 0.044(2) 0.115(3) Uani 0.093(4) 1 d D . P A 2
O6' O 0.1533(18) 0.518(5) 0.044(2) 0.107(3) Uani 0.093(4) 1 d D . P A 2
O7' O 0.1325(19) 0.544(5) 0.1347(12) 0.078(2) Uani 0.093(4) 1 d D . P A 2
O8' O 0.1359(18) 0.709(2) 0.074(3) 0.088(2) Uani 0.093(4) 1 d D . P A 2
Cl2 Cl 0.0000 0.6920(3) 0.2500 0.0803(10) Uani 0.919(15) 2 d DS T P B 1
O9 O 0.04248(14) 0.6186(5) 0.2564(5) 0.187(6) Uani 0.919(15) 1 d D . P B 1
O10 O 0.0056(4) 0.7652(5) 0.30223(17) 0.128(4) Uani 0.919(15) 1 d D . P B 1
Cl2' Cl 0.0000 0.6922(9) 0.2500 0.0803(10) Uani 0.081(15) 2 d DS T P B 2
O9' O 0.0307(17) 0.6186(13) 0.2951(15) 0.187(6) Uani 0.081(15) 1 d D . P B 2
O10' O -0.0299(17) 0.7659(12) 0.277(3) 0.128(4) Uani 0.081(15) 1 d D . P B 2
O11 O 0.0507(4) 0.5538(9) 0.1297(5) 0.173(5) Uani 1 1 d . . . . .
H11A H 0.0789 0.5711 0.1314 0.208 Uiso 1 1 d R U . . .
H11B H 0.0489 0.5721 0.1646 0.208 Uiso 1 1 d R U . . .
N5 N 0.288(8) 0.374(9) -0.075(11) 0.092(8) Uani 0.314(16) 1 d D . P C 1
C28 C 0.2699(17) 0.463(4) -0.094(3) 0.077(6) Uani 0.314(16) 1 d D . P C 1
C29 C 0.2501(12) 0.575(3) -0.1122(19) 0.096(5) Uani 0.314(16) 1 d D . P C 1
H29A H 0.2655 0.6091 -0.1429 0.115 Uiso 0.314(16) 1 calc R U P C 1
H29B H 0.2555 0.6307 -0.0774 0.115 Uiso 0.314(16) 1 calc R U P C 1
C30 C 0.1928(13) 0.552(4) -0.140(2) 0.144(9) Uani 0.314(16) 1 d D . P C 1
H30A H 0.1792 0.5269 -0.1062 0.173 Uiso 0.314(16) 1 calc R U P C 1
H30B H 0.1779 0.6310 -0.1541 0.173 Uiso 0.314(16) 1 calc R U P C 1
C31 C 0.171(2) 0.462(7) -0.193(3) 0.120(8) Uani 0.314(16) 1 d D . P C 1
H31A H 0.1645 0.5050 -0.2316 0.144 Uiso 0.314(16) 1 calc R U P C 1
H31B H 0.1408 0.4267 -0.1874 0.144 Uiso 0.314(16) 1 calc R U P C 1
H31C H 0.1957 0.3982 -0.1924 0.144 Uiso 0.314(16) 1 calc R U P C 1
N5' N 0.286(4) 0.391(4) -0.070(5) 0.092(8) Uani 0.686(16) 1 d D . P C 2
C28' C 0.2595(8) 0.4690(19) -0.0809(9) 0.077(6) Uani 0.686(16) 1 d D . P C 2
C29' C 0.2294(6) 0.5696(17) -0.0920(8) 0.096(5) Uani 0.686(16) 1 d D . P C 2
H29C H 0.2483 0.6427 -0.0752 0.115 Uiso 0.686(16) 1 calc R U P C 2
H29D H 0.2012 0.5606 -0.0736 0.115 Uiso 0.686(16) 1 calc R U P C 2
C30' C 0.2103(9) 0.5778(16) -0.1635(9) 0.144(9) Uani 0.686(16) 1 d D . P C 2
H30C H 0.1889 0.6501 -0.1724 0.173 Uiso 0.686(16) 1 calc R U P C 2
H30D H 0.2398 0.5950 -0.1785 0.173 Uiso 0.686(16) 1 calc R U P C 2
C31' C 0.1816(11) 0.475(3) -0.2039(11) 0.120(8) Uani 0.686(16) 1 d D . P C 2
H31D H 0.1936 0.4670 -0.2403 0.144 Uiso 0.686(16) 1 calc R U P C 2
H31E H 0.1461 0.4940 -0.2157 0.144 Uiso 0.686(16) 1 calc R U P C 2
H31F H 0.1869 0.3992 -0.1812 0.144 Uiso 0.686(16) 1 calc R U P C 2


_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 1.781(4) . ?
Fe1 O1 1.827(5) 5 ?
Fe1 N4 1.983(6) . ?
Fe1 N3 1.989(6) . ?
Fe1 N2 1.996(5) . ?
Fe1 N1 2.012(6) . ?
Fe1 Fe1 2.596(2) 5 ?
O1 Fe1 1.827(5) 5 ?
N1 C1 1.481(9) . ?
N1 C10 1.503(8) . ?
N1 C19 1.504(8) . ?
N2 C6 1.328(8) . ?
N2 C2 1.348(8) . ?
N3 C11 1.327(9) . ?
N3 C15 1.335(9) . ?
N4 C20 1.337(9) . ?
N4 C24 1.349(9) . ?
C1 C2 1.515(9) . ?
C2 C3 1.357(10) . ?
C3 C4 1.406(10) . ?
C3 C7 1.515(10) . ?
C4 O2 1.357(9) . ?
C4 C5 1.395(10) . ?
C5 C6 1.384(10) . ?
C5 C9 1.504(10) . ?
O2 C8 1.427(13) . ?
C10 C11 1.517(10) . ?
C11 C12 1.376(10) . ?
C12 C13 1.399(11) . ?
C12 C16 1.491(11) . ?
C13 C14 1.376(11) . ?
C13 O3 1.379(10) . ?
C14 C15 1.387(10) . ?
C14 C18 1.511(10) . ?
O3 C17 1.274(14) . ?
C19 C20 1.513(10) . ?
C20 C21 1.422(10) . ?
C21 C22 1.388(11) . ?
C21 C25 1.495(10) . ?
C22 O4 1.369(8) . ?
C22 C23 1.400(11) . ?
C23 C24 1.378(10) . ?
C23 C27 1.521(10) . ?
O4 C26 1.444(9) . ?
Cl1 O8 1.414(4) . ?
Cl1 O7 1.419(4) . ?
Cl1 O5 1.419(4) . ?
Cl1 O6 1.420(5) . ?
Cl1' O5' 1.416(5) . ?
Cl1' O8' 1.417(5) . ?
Cl1' O7' 1.418(5) . ?
Cl1' O6' 1.418(5) . ?
Cl2 O9 1.416(4) 2 ?
Cl2 O9 1.416(4) . ?
Cl2 O10 1.418(4) . ?
Cl2 O10 1.418(4) 2 ?
Cl2' O9' 1.417(6) 2 ?
Cl2' O9' 1.417(6) . ?
Cl2' O10' 1.417(6) 2 ?
Cl2' O10' 1.417(6) . ?
N5 C28 1.13(3) . ?
C28 C29 1.382(19) . ?
C29 C30 1.58(2) . ?
C30 C31 1.551(7) . ?
N5' C28' 1.13(3) . ?
C28' C29' 1.382(19) . ?
C29' C30' 1.58(2) . ?
C30' C31' 1.553(7) . ?

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 O1 88.0(2) . 5 ?
O1 Fe1 N4 99.1(2) . . ?
O1 Fe1 N4 94.0(2) 5 . ?
O1 Fe1 N3 96.7(2) . . ?
O1 Fe1 N3 175.3(2) 5 . ?
N4 Fe1 N3 85.9(2) . . ?
O1 Fe1 N2 97.8(2) . . ?
O1 Fe1 N2 93.0(2) 5 . ?
N4 Fe1 N2 162.0(2) . . ?
N3 Fe1 N2 85.8(2) . . ?
O1 Fe1 N1 178.5(2) . . ?
O1 Fe1 N1 90.8(2) 5 . ?
N4 Fe1 N1 81.9(2) . . ?
N3 Fe1 N1 84.5(2) . . ?
N2 Fe1 N1 81.4(2) . . ?
O1 Fe1 Fe1 44.71(15) . 5 ?
O1 Fe1 Fe1 43.27(14) 5 5 ?
N4 Fe1 Fe1 99.03(17) . 5 ?
N3 Fe1 Fe1 141.39(18) . 5 ?
N2 Fe1 Fe1 97.47(17) . 5 ?
N1 Fe1 Fe1 134.05(17) . 5 ?
Fe1 O1 Fe1 92.0(2) . 5 ?
C1 N1 C10 110.6(5) . . ?
C1 N1 C19 112.2(5) . . ?
C10 N1 C19 112.1(6) . . ?
C1 N1 Fe1 105.3(4) . . ?
C10 N1 Fe1 110.5(4) . . ?
C19 N1 Fe1 105.7(4) . . ?
C6 N2 C2 120.6(6) . . ?
C6 N2 Fe1 125.5(5) . . ?
C2 N2 Fe1 113.9(4) . . ?
C11 N3 C15 120.7(6) . . ?
C11 N3 Fe1 115.9(5) . . ?
C15 N3 Fe1 123.3(5) . . ?
C20 N4 C24 118.9(6) . . ?
C20 N4 Fe1 114.5(5) . . ?
C24 N4 Fe1 126.6(5) . . ?
N1 C1 C2 108.2(5) . . ?
N2 C2 C3 122.2(6) . . ?
N2 C2 C1 113.6(6) . . ?
C3 C2 C1 124.2(6) . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 C7 122.8(6) . . ?
C4 C3 C7 119.8(7) . . ?
O2 C4 C5 119.5(7) . . ?
O2 C4 C3 119.7(7) . . ?
C5 C4 C3 120.7(7) . . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 C9 120.4(7) . . ?
C4 C5 C9 122.3(7) . . ?
N2 C6 C5 121.7(6) . . ?
C4 O2 C8 115.2(8) . . ?
N1 C10 C11 112.5(6) . . ?
N3 C11 C12 121.4(7) . . ?
N3 C11 C10 116.5(6) . . ?
C12 C11 C10 122.1(7) . . ?
C11 C12 C13 117.0(7) . . ?
C11 C12 C16 120.3(7) . . ?
C13 C12 C16 122.5(7) . . ?
C14 C13 O3 116.7(7) . . ?
C14 C13 C12 122.6(7) . . ?
O3 C13 C12 120.5(7) . . ?
C13 C14 C15 115.4(7) . . ?
C13 C14 C18 123.7(7) . . ?
C15 C14 C18 121.0(7) . . ?
N3 C15 C14 122.9(7) . . ?
C17 O3 C13 120.9(11) . . ?
N1 C19 C20 108.5(6) . . ?
N4 C20 C21 122.7(7) . . ?
N4 C20 C19 114.5(6) . . ?
C21 C20 C19 122.8(6) . . ?
C22 C21 C20 116.2(7) . . ?
C22 C21 C25 122.7(7) . . ?
C20 C21 C25 121.1(7) . . ?
O4 C22 C21 118.9(7) . . ?
O4 C22 C23 119.3(7) . . ?
C21 C22 C23 121.6(7) . . ?
C24 C23 C22 117.2(7) . . ?
C24 C23 C27 121.9(7) . . ?
C22 C23 C27 120.8(7) . . ?
N4 C24 C23 123.2(7) . . ?
C22 O4 C26 114.1(6) . . ?
O8 Cl1 O7 110.0(3) . . ?
O8 Cl1 O5 109.7(3) . . ?
O7 Cl1 O5 108.7(3) . . ?
O8 Cl1 O6 109.7(3) . . ?
O7 Cl1 O6 108.9(3) . . ?
O5 Cl1 O6 109.7(3) . . ?
O5' Cl1' O8' 109.6(4) . . ?
O5' Cl1' O7' 109.5(4) . . ?
O8' Cl1' O7' 109.5(4) . . ?
O5' Cl1' O6' 109.4(4) . . ?
O8' Cl1' O6' 109.5(4) . . ?
O7' Cl1' O6' 109.3(4) . . ?
O9 Cl2 O9 109.6(5) 2 . ?
O9 Cl2 O10 108.8(2) 2 . ?
O9 Cl2 O10 109.8(3) . . ?
O9 Cl2 O10 109.8(3) 2 2 ?
O9 Cl2 O10 108.8(2) . 2 ?
O10 Cl2 O10 110.1(4) . 2 ?
O9' Cl2' O9' 109.5(7) 2 . ?
O9' Cl2' O10' 109.4(3) 2 2 ?
O9' Cl2' O10' 109.5(2) . 2 ?
O9' Cl2' O10' 109.5(2) 2 . ?
O9' Cl2' O10' 109.4(3) . . ?
O10' Cl2' O10' 109.5(7) 2 . ?
N5 C28 C29 175(10) . . ?
C28 C29 C30 105.1(15) . . ?
C31 C30 C29 124.1(17) . . ?
N5' C28' C29' 176(5) . . ?
C28' C29' C30' 105.1(14) . . ?
C31' C30' C29' 123.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Fe1 O1 Fe1 0.000(1) 5 . . 5 ?
N4 Fe1 O1 Fe1 93.7(2) . . . 5 ?
N3 Fe1 O1 Fe1 -179.4(2) . . . 5 ?
N2 Fe1 O1 Fe1 -92.8(2) . . . 5 ?
C10 N1 C1 C2 75.9(7) . . . . ?
C19 N1 C1 C2 -158.1(6) . . . . ?
Fe1 N1 C1 C2 -43.6(6) . . . . ?
C6 N2 C2 C3 2.7(10) . . . . ?
Fe1 N2 C2 C3 179.9(6) . . . . ?
C6 N2 C2 C1 -177.5(6) . . . . ?
Fe1 N2 C2 C1 -0.3(7) . . . . ?
N1 C1 C2 N2 29.9(8) . . . . ?
N1 C1 C2 C3 -150.4(7) . . . . ?
N2 C2 C3 C4 -1.4(11) . . . . ?
C1 C2 C3 C4 178.8(7) . . . . ?
N2 C2 C3 C7 178.6(7) . . . . ?
C1 C2 C3 C7 -1.1(12) . . . . ?
C2 C3 C4 O2 178.7(7) . . . . ?
C7 C3 C4 O2 -1.3(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C7 C3 C4 C5 -179.8(8) . . . . ?
O2 C4 C5 C6 -178.8(7) . . . . ?
C3 C4 C5 C6 -0.3(12) . . . . ?
O2 C4 C5 C9 0.9(12) . . . . ?
C3 C4 C5 C9 179.4(7) . . . . ?
C2 N2 C6 C5 -2.8(10) . . . . ?
Fe1 N2 C6 C5 -179.7(5) . . . . ?
C4 C5 C6 N2 1.6(11) . . . . ?
C9 C5 C6 N2 -178.1(7) . . . . ?
C5 C4 O2 C8 -88.4(10) . . . . ?
C3 C4 O2 C8 93.1(10) . . . . ?
C1 N1 C10 C11 -118.0(6) . . . . ?
C19 N1 C10 C11 115.9(7) . . . . ?
Fe1 N1 C10 C11 -1.7(7) . . . . ?
C15 N3 C11 C12 1.9(11) . . . . ?
Fe1 N3 C11 C12 -175.2(6) . . . . ?
C15 N3 C11 C10 178.7(6) . . . . ?
Fe1 N3 C11 C10 1.6(8) . . . . ?
N1 C10 C11 N3 0.1(9) . . . . ?
N1 C10 C11 C12 176.9(6) . . . . ?
N3 C11 C12 C13 -0.8(11) . . . . ?
C10 C11 C12 C13 -177.4(7) . . . . ?
N3 C11 C12 C16 173.9(8) . . . . ?
C10 C11 C12 C16 -2.7(12) . . . . ?
C11 C12 C13 C14 -1.3(13) . . . . ?
C16 C12 C13 C14 -175.9(9) . . . . ?
C11 C12 C13 O3 174.1(8) . . . . ?
C16 C12 C13 O3 -0.5(14) . . . . ?
O3 C13 C14 C15 -173.4(8) . . . . ?
C12 C13 C14 C15 2.1(13) . . . . ?
O3 C13 C14 C18 7.2(14) . . . . ?
C12 C13 C14 C18 -177.3(8) . . . . ?
C11 N3 C15 C14 -1.0(11) . . . . ?
Fe1 N3 C15 C14 175.9(6) . . . . ?
C13 C14 C15 N3 -1.0(12) . . . . ?
C18 C14 C15 N3 178.4(7) . . . . ?
C14 C13 O3 C17 -115.4(12) . . . . ?
C12 C13 O3 C17 68.9(14) . . . . ?
C1 N1 C19 C20 153.9(6) . . . . ?
C10 N1 C19 C20 -80.9(7) . . . . ?
Fe1 N1 C19 C20 39.6(6) . . . . ?
C24 N4 C20 C21 -3.5(10) . . . . ?
Fe1 N4 C20 C21 176.6(5) . . . . ?
C24 N4 C20 C19 177.7(6) . . . . ?
Fe1 N4 C20 C19 -2.2(8) . . . . ?
N1 C19 C20 N4 -25.6(8) . . . . ?
N1 C19 C20 C21 155.6(6) . . . . ?
N4 C20 C21 C22 3.5(11) . . . . ?
C19 C20 C21 C22 -177.7(7) . . . . ?
N4 C20 C21 C25 -175.8(7) . . . . ?
C19 C20 C21 C25 3.0(11) . . . . ?
C20 C21 C22 O4 -176.8(6) . . . . ?
C25 C21 C22 O4 2.4(11) . . . . ?
C20 C21 C22 C23 -1.5(11) . . . . ?
C25 C21 C22 C23 177.7(7) . . . . ?
O4 C22 C23 C24 175.0(6) . . . . ?
C21 C22 C23 C24 -0.3(11) . . . . ?
O4 C22 C23 C27 -2.2(11) . . . . ?
C21 C22 C23 C27 -177.5(7) . . . . ?
C20 N4 C24 C23 1.4(10) . . . . ?
Fe1 N4 C24 C23 -178.7(5) . . . . ?
C22 C23 C24 N4 0.5(10) . . . . ?
C27 C23 C24 N4 177.6(7) . . . . ?
C21 C22 O4 C26 -89.1(9) . . . . ?
C23 C22 O4 C26 95.5(9) . . . . ?
C28 C29 C30 C31 -56(7) . . . . ?
C28' C29' C30' C31' 57(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
O11 H11A O7 0.80 2.20 2.956(11) 158.3 .
O11 H11B O9 0.84 2.21 3.047(14) 178.7 .

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.110

