# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1915563'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H108 Cl16 Cu0 Fe15 N14 O34'
_chemical_formula_weight         3262.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   11.4330(16)
_cell_length_b                   14.879(2)
_cell_length_c                   25.862(4)
_cell_angle_alpha                88.484(3)
_cell_angle_beta                 84.890(3)
_cell_angle_gamma                77.817(3)
_cell_volume                     4283.1(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    8317
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32574
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             14999
_reflns_number_gt                10158
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14999
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2422
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.98645(8) 0.38978(6) 0.24721(3) 0.0181(2) Uani 1 1 d . . . . .
Fe2 Fe 0.93538(8) 0.24278(6) 0.33400(3) 0.0207(2) Uani 1 1 d . . . . .
Fe5 Fe 0.75214(8) 0.30627(6) 0.24797(3) 0.0183(2) Uani 1 1 d . . . . .
Fe7 Fe 0.50166(8) 0.74995(6) -0.00787(3) 0.0212(2) Uani 1 1 d . . . . .
Fe8 Fe 1.5000 0.5000 0.5000 0.0343(4) Uani 1 2 d S . P . .
Cl1 Cl 0.3789(2) 0.6436(2) -0.01170(11) 0.0762(8) Uani 1 1 d . . . . .
Cl2 Cl 0.91943(16) 0.24127(13) 0.42258(6) 0.0355(4) Uani 1 1 d . . . . .
Cl3 Cl 0.55238(14) 0.36710(12) 0.24778(7) 0.0318(4) Uani 1 1 d . . . . .
Cl4 Cl 1.02265(16) 0.53400(11) 0.24791(7) 0.0315(4) Uani 1 1 d . . . . .
Cl8 Cl 0.6257(2) 0.8564(2) -0.01065(11) 0.0744(8) Uani 1 1 d . . . . .
O1W O 1.6087(6) 0.3666(4) 0.5102(2) 0.0596(17) Uani 1 1 d . . . . .
H1 H 1.6788 0.3474 0.4887 0.072 Uiso 1 1 d R U . . .
H2 H 1.5861 0.3276 0.5361 0.072 Uiso 1 1 d R U . . .
O4 O 0.7447(3) 0.1715(3) 0.24838(15) 0.0174(9) Uani 1 1 d . . . . .
O5 O 0.7627(4) 0.2949(3) 0.32402(16) 0.0216(9) Uani 1 1 d . . . . .
O6 O 0.9031(4) 0.1188(3) 0.32373(17) 0.0235(10) Uani 1 1 d . . . . .
O7 O 0.8089(4) 0.4235(3) 0.24691(16) 0.0194(9) Uani 1 1 d . . . . .
O8 O 0.6140(6) 0.6653(3) -0.0660(2) 0.0523(16) Uani 1 1 d . . . . .
O9 O 0.4117(6) 0.8359(4) -0.0654(2) 0.0592(18) Uani 1 1 d . . . . .
O11 O 0.9928(3) 0.3751(3) 0.17055(15) 0.0172(9) Uani 1 1 d . . . . .
O12 O 0.9696(4) 0.3692(3) 0.32418(16) 0.0221(9) Uani 1 1 d . . . . .
O13 O 0.7915(4) 0.3005(3) 0.17125(16) 0.0179(9) Uani 1 1 d . . . . .
O14 O 1.1553(3) 0.3209(3) 0.24741(14) 0.0104(8) Uani 1 1 d . . . . .
O15 O 1.1111(4) 0.1939(3) 0.32318(16) 0.0205(9) Uani 1 1 d . . . . .
O22 O 1.3807(5) 0.4722(4) 0.5622(2) 0.0459(14) Uani 1 1 d . . . . .
N2 N 0.3327(6) 0.8643(5) -0.1411(2) 0.0448(17) Uani 1 1 d . . . . .
H2B H 0.2942 0.8440 -0.1638 0.054 Uiso 1 1 d R U . . .
N3 N 0.6014(5) 0.6693(4) 0.0520(2) 0.0280(13) Uani 1 1 d . . . . .
N4 N 0.7275(6) 0.6377(5) -0.1398(3) 0.0466(18) Uani 1 1 d . . . . .
H4B H 0.7773 0.6576 -0.1618 0.056 Uiso 1 1 d R U . . .
N5 N 0.4145(8) 0.0556(7) 0.4444(4) 0.072(2) Uani 1 1 d . . . . .
N6 N 1.4019(5) 0.4411(4) 0.4448(2) 0.0353(14) Uani 1 1 d . . . . .
N7 N 1.2567(8) 0.5020(6) 0.6337(3) 0.065(2) Uani 1 1 d . . . . .
H7C H 1.2047 0.5428 0.6511 0.078 Uiso 1 1 d R U . . .
C11 C 0.6948(9) 0.5526(7) -0.1509(4) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.7639 0.5105 -0.1662 0.090 Uiso 1 1 calc R U . . .
H11B H 0.6333 0.5639 -0.1747 0.090 Uiso 1 1 calc R U . . .
H11C H 0.6652 0.5265 -0.1193 0.090 Uiso 1 1 calc R U . . .
C12 C 1.3039(9) 0.5287(6) 0.5900(3) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.538(2) 0.158(2) 0.4165(10) 0.203(10) Uiso 1 1 d . . . . .
H13A H 0.5320 0.2216 0.4181 0.244 Uiso 1 1 calc R U . . .
C14 C 1.3444(13) 0.3775(11) 0.4610(6) 0.109(5) Uiso 1 1 d . . . . .
H14A H 1.3408 0.3604 0.4958 0.131 Uiso 1 1 d R U . . .
C15 C 1.2838(14) 0.3319(12) 0.4230(6) 0.116(5) Uiso 1 1 d . . . . .
H15A H 1.2587 0.2777 0.4321 0.140 Uiso 1 1 d R U . . .
C16 C 0.7923(6) 0.4647(4) 0.1541(2) 0.0229(14) Uani 1 1 d . . . . .
C17 C 1.3264(11) 0.4336(8) 0.3637(4) 0.076(4) Uani 1 1 d . . . . .
H17A H 1.3266 0.4564 0.3298 0.091 Uiso 1 1 d R U . . .
C18 C 1.3884(11) 0.4684(8) 0.3988(4) 0.082(4) Uani 1 1 d . . . . .
H18A H 1.4239 0.5170 0.3874 0.098 Uiso 1 1 d R U . . .
C19 C 0.5436(6) 0.6331(5) 0.0916(3) 0.0313(16) Uani 1 1 d . . . . .
H19A H 0.4605 0.6512 0.0965 0.038 Uiso 1 1 d R U . . .
C20 C 0.7200(7) 0.6465(6) 0.0478(3) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.7608 0.6736 0.0211 0.057 Uiso 1 1 d R U . . .
C21 C 0.7878(6) 0.5857(6) 0.0801(3) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.8713 0.5737 0.0757 0.050 Uiso 1 1 d R U . . .
C22 C 1.2281(6) 0.3466(5) 0.2846(2) 0.0251(14) Uani 1 1 d . . . . .
H22A H 1.2307 0.4110 0.2790 0.030 Uiso 1 1 d R U . . .
H22B H 1.3094 0.3112 0.2778 0.030 Uiso 1 1 d R U . . .
C23 C 1.0564(5) 0.3933(5) 0.3549(2) 0.0227(14) Uani 1 1 d . . . . .
H23A H 1.0324 0.3850 0.3913 0.027 Uiso 1 1 d R U . . .
H23B H 1.0581 0.4577 0.3492 0.027 Uiso 1 1 d R U . . .
C24 C 1.1867(5) 0.3330(5) 0.3412(2) 0.0226(14) Uani 1 1 d . . . . .
C25 C 1.1870(6) 0.2324(4) 0.3533(2) 0.0230(14) Uani 1 1 d . . . . .
H25A H 1.2685 0.1971 0.3473 0.028 Uiso 1 1 d R U . . .
H25B H 1.1615 0.2263 0.3898 0.028 Uiso 1 1 d R U . . .
C26 C 0.6566(5) 0.1437(4) 0.2843(2) 0.0230(14) Uani 1 1 d . . . . .
H26A H 0.6555 0.0799 0.2780 0.028 Uiso 1 1 d R U . . .
H26B H 0.5781 0.1803 0.2783 0.028 Uiso 1 1 d R U . . .
C27 C 0.8042(5) 0.0932(4) 0.3541(3) 0.0234(14) Uani 1 1 d . . . . .
H27A H 0.8150 0.0982 0.3906 0.028 Uiso 1 1 d R U . . .
H27B H 0.8042 0.0294 0.3473 0.028 Uiso 1 1 d R U . . .
C28 C 0.6746(6) 0.2549(4) 0.3543(2) 0.0212(13) Uani 1 1 d . . . . .
H28A H 0.5953 0.2901 0.3483 0.025 Uiso 1 1 d R U . . .
H28B H 0.6854 0.2602 0.3908 0.025 Uiso 1 1 d R U . . .
C29 C 0.6799(6) 0.1540(5) 0.3424(3) 0.0269(15) Uani 1 1 d . . . . .
C30 C 0.5858(6) 0.1186(5) 0.3769(3) 0.0325(16) Uani 1 1 d . . . . .
C31 C 0.9285(6) 0.4484(4) 0.1407(2) 0.0228(14) Uani 1 1 d . . . . .
H31A H 0.9463 0.4342 0.1041 0.027 Uiso 1 1 d R U . . .
H31B H 0.9556 0.5044 0.1469 0.027 Uiso 1 1 d R U . . .
C32 C 0.7603(6) 0.4954(4) 0.2110(2) 0.0237(14) Uani 1 1 d . . . . .
H32A H 0.7918 0.5497 0.2165 0.028 Uiso 1 1 d R U . . .
H32B H 0.6736 0.5116 0.2179 0.028 Uiso 1 1 d R U . . .
C33 C 0.7441(6) 0.3809(4) 0.1416(3) 0.0233(14) Uani 1 1 d . . . . .
H33A H 0.6573 0.3952 0.1481 0.028 Uiso 1 1 d R U . . .
H33B H 0.7632 0.3674 0.1050 0.028 Uiso 1 1 d R U . . .
C34 C 1.2664(6) 0.3687(5) 0.3769(3) 0.0263(15) Uani 1 1 d . . . . .
C35 C 0.7284(6) 0.5423(4) 0.1197(3) 0.0260(15) Uani 1 1 d . . . . .
C36 C 0.4343(14) 0.0321(11) 0.4003(7) 0.112(5) Uiso 1 1 d . . . . .
H36A H 0.3919 -0.0092 0.3887 0.135 Uiso 1 1 d R U . . .
C37 C 0.4847(18) 0.1070(14) 0.4661(8) 0.148(7) Uiso 1 1 d . . . . .
H37A H 0.4980 0.1110 0.5008 0.177 Uiso 1 1 d R U . . .
C38 C 0.6029(6) 0.5694(4) 0.1258(3) 0.0247(14) Uani 1 1 d . . . . .
H38A H 0.5594 0.5448 0.1526 0.030 Uiso 1 1 d R U . . .
C39 C 0.6858(8) 0.6871(5) -0.0983(3) 0.048(2) Uani 1 1 d . . . . .
C40 C 1.2828(13) 0.4143(10) 0.6550(6) 0.107(5) Uiso 1 1 d . . . . .
H40A H 1.2108 0.3997 0.6719 0.161 Uiso 1 1 calc R U . . .
H40B H 1.3410 0.4117 0.6798 0.161 Uiso 1 1 calc R U . . .
H40C H 1.3147 0.3707 0.6279 0.161 Uiso 1 1 calc R U . . .
C41 C 0.3553(9) 0.8139(6) -0.0993(3) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.5180(12) 0.0633(9) 0.3647(5) 0.090(4) Uiso 1 1 d . . . . .
H42A H 0.5254 0.0433 0.3305 0.108 Uiso 1 1 d R U . . .
C43 C 0.3678(9) 0.9504(7) -0.1520(4) 0.060(3) Uani 1 1 d . . . . .
H43A H 0.3095 0.9891 -0.1718 0.090 Uiso 1 1 calc R U . . .
H43B H 0.4448 0.9396 -0.1715 0.090 Uiso 1 1 calc R U . . .
H43C H 0.3726 0.9800 -0.1199 0.090 Uiso 1 1 calc R U . . .
Fe3 Fe 0.96708(7) 0.24797(6) 0.15920(3) 0.0178(2) Uani 1 1 d . . . . .
Fe4 Fe 1.14973(8) 0.18694(6) 0.24659(3) 0.0188(2) Uani 1 1 d . . . . .
Fe6 Fe 0.91418(8) 0.10280(6) 0.24674(3) 0.0191(2) Uani 1 1 d . . . . .
Cl7 Cl 0.87804(16) -0.04153(12) 0.24638(8) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.9369(4) 0.1209(3) 0.16997(16) 0.0193(9) Uani 1 1 d . . . . .
O2 O 1.0934(4) 0.0694(3) 0.24544(16) 0.0203(9) Uani 1 1 d . . . . .
Cl6 Cl 0.98363(17) 0.24969(14) 0.07118(7) 0.0395(5) Uani 1 1 d . . . . .
O3 O 1.1392(4) 0.1961(3) 0.17022(16) 0.0194(9) Uani 1 1 d . . . . .
O10 O 0.9500(3) 0.2469(3) 0.24755(15) 0.0152(9) Uani 1 1 d . . . . .
Cl5 Cl 1.34805(14) 0.12594(12) 0.24528(7) 0.0308(4) Uani 1 1 d . . . . .
C7 C 1.1542(6) -0.0001(4) 0.2094(3) 0.0253(14) Uani 1 1 d . . . . .
C6 C 1.1447(5) 0.0305(4) 0.1524(3) 0.0239(14) Uani 1 1 d . . . . .
H7A H 1.1204 -0.0544 0.2153 0.029 Uiso 1 1 d R U . . .
H7B H 1.2382 -0.0167 0.2160 0.029 Uiso 1 1 d R U . . .
C8 C 1.1965(6) 0.1170(4) 0.1396(2) 0.0230(14) Uani 1 1 d . . . . .
C9 C 1.0133(5) 0.0490(5) 0.1400(3) 0.0255(15) Uani 1 1 d . . . . .
H8A H 1.2813 0.1029 0.1450 0.031 Uiso 1 1 d R U . . .
H8B H 1.1890 0.1326 0.1033 0.031 Uiso 1 1 d R U . . .
H9A H 1.0093 0.0650 0.1034 0.031 Uiso 1 1 d R U . . .
H9B H 0.9833 -0.0070 0.1458 0.031 Uiso 1 1 d R U . . .
C5 C 1.2223(6) -0.0429(5) 0.1172(3) 0.0274(15) Uani 1 1 d . . . . .
C4 C 1.1802(6) -0.0864(6) 0.0789(3) 0.042(2) Uani 1 1 d . . . . .
C1 C 1.2584(7) -0.1487(6) 0.0469(3) 0.044(2) Uani 1 1 d . . . . .
H4A H 1.0988 -0.0739 0.0745 0.053 Uiso 1 1 d R U . . .
H3A H 1.3767 -0.0473 0.1518 0.053 Uiso 1 1 d R U . . .
N1 N 1.3762(5) -0.1709(4) 0.0514(2) 0.0289(13) Uani 1 1 d . . . . .
H1A H 1.2273 -0.1766 0.0211 0.035 Uiso 1 1 d R U . . .
C2 C 1.4177(6) -0.1340(5) 0.0909(3) 0.0288(15) Uani 1 1 d . . . . .
H2A H 1.4990 -0.1514 0.0958 0.035 Uiso 1 1 d R U . . .
C3 C 1.3446(6) -0.0709(5) 0.1247(3) 0.0279(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O7 1.986(4) . ?
Fe1 O14 1.986(4) . ?
Fe1 O11 1.994(4) . ?
Fe1 O12 2.005(4) . ?
Fe1 O10 2.250(4) . ?
Fe1 Cl4 2.2704(18) . ?
Fe1 Fe5 3.1804(12) . ?
Fe1 Fe2 3.1952(13) . ?
Fe1 Fe4 3.1958(12) . ?
Fe1 Fe3 3.1973(12) . ?
Fe2 O15 1.985(4) . ?
Fe2 O6 1.985(4) . ?
Fe2 O5 2.000(4) . ?
Fe2 O12 2.006(4) . ?
Fe2 O10 2.227(4) . ?
Fe2 Cl2 2.2819(19) . ?
Fe2 Fe6 3.1699(12) . ?
Fe2 Fe4 3.1716(13) . ?
Fe2 Fe5 3.1804(13) . ?
Fe5 O5 1.982(4) . ?
Fe5 O7 1.985(4) . ?
Fe5 O13 1.995(4) . ?
Fe5 O4 2.024(4) . ?
Fe5 O10 2.247(4) . ?
Fe5 Cl3 2.2725(18) . ?
Fe5 Fe6 3.1977(12) . ?
Fe5 Fe3 3.2036(12) . ?
Fe7 O9 2.128(5) . ?
Fe7 O8 2.138(5) . ?
Fe7 N3 2.186(5) . ?
Fe7 N1 2.188(5) 1_465 ?
Fe7 Cl8 2.334(3) . ?
Fe7 Cl1 2.335(3) . ?
Fe8 O22 2.105(6) . ?
Fe8 O22 2.105(6) 2_866 ?
Fe8 O1W 2.132(6) . ?
Fe8 O1W 2.132(6) 2_866 ?
Fe8 N6 2.198(6) 2_866 ?
Fe8 N6 2.198(6) . ?
O1W H1 0.9301 . ?
O1W H2 0.9300 . ?
O4 C26 1.429(7) . ?
O4 Fe6 1.988(4) . ?
O5 C28 1.439(7) . ?
O6 C27 1.431(7) . ?
O6 Fe6 2.001(4) . ?
O7 C32 1.450(7) . ?
O8 C39 1.205(9) . ?
O9 C41 1.223(9) . ?
O11 C31 1.430(7) . ?
O11 Fe3 2.007(4) . ?
O12 C23 1.431(7) . ?
O13 C33 1.436(7) . ?
O13 Fe3 1.994(4) . ?
O14 C22 1.435(7) . ?
O14 Fe4 2.009(4) . ?
O15 C25 1.427(7) . ?
O15 Fe4 1.991(4) . ?
O22 C12 1.267(9) . ?
N2 C41 1.312(10) . ?
N2 C43 1.435(11) . ?
N2 H2B 0.8599 . ?
N3 C20 1.322(9) . ?
N3 C19 1.332(9) . ?
N4 C39 1.312(10) . ?
N4 C11 1.437(11) . ?
N4 H4B 0.8600 . ?
N5 C36 1.189(17) . ?
N5 C37 1.38(2) . ?
N6 C18 1.260(11) . ?
N6 C14 1.302(16) . ?
N7 C12 1.299(11) . ?
N7 C40 1.386(15) . ?
N7 H7C 0.8599 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C30 1.22(3) . ?
C13 C37 1.62(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.50(2) . ?
C14 H14A 0.9300 . ?
C15 C34 1.312(17) . ?
C15 H15A 0.9299 . ?
C16 C33 1.519(9) . ?
C16 C31 1.534(9) . ?
C16 C35 1.539(9) . ?
C16 C32 1.541(9) . ?
C17 C34 1.319(11) . ?
C17 C18 1.374(12) . ?
C17 H17A 0.9301 . ?
C18 H18A 0.9300 . ?
C19 C38 1.389(9) . ?
C19 H19A 0.9299 . ?
C20 C21 1.378(10) . ?
C20 H20A 0.9300 . ?
C21 C35 1.396(10) . ?
C21 H21A 0.9299 . ?
C22 C24 1.521(9) . ?
C22 H22A 0.9701 . ?
C22 H22B 0.9700 . ?
C23 C24 1.584(9) . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9699 . ?
C24 C25 1.521(9) . ?
C24 C34 1.530(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.565(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9699 . ?
C27 C29 1.566(9) . ?
C27 H27A 0.9701 . ?
C27 H27B 0.9699 . ?
C28 C29 1.529(9) . ?
C28 H28A 0.9701 . ?
C28 H28B 0.9701 . ?
C29 C30 1.509(9) . ?
C30 C42 1.304(14) . ?
C31 H31A 0.9699 . ?
C31 H31B 0.9701 . ?
C32 H32A 0.9701 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9699 . ?
C35 C38 1.402(9) . ?
C36 C42 1.411(19) . ?
C36 H36A 0.9301 . ?
C37 H37A 0.9301 . ?
C38 H38A 0.9301 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9302 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
Fe3 O3 1.999(4) . ?
Fe3 O1 2.001(4) . ?
Fe3 Cl6 2.267(2) . ?
Fe3 O10 2.276(4) . ?
Fe3 Fe6 3.1946(13) . ?
Fe3 Fe4 3.1978(12) . ?
Fe4 O3 1.989(4) . ?
Fe4 O2 1.989(4) . ?
Fe4 Cl5 2.2550(18) . ?
Fe4 O10 2.268(4) . ?
Fe4 Fe6 3.2001(12) . ?
Fe6 O1 1.998(4) . ?
Fe6 O2 2.002(4) . ?
Fe6 O10 2.267(4) . ?
Fe6 Cl7 2.2713(19) . ?
O1 C9 1.427(7) . ?
O2 C7 1.433(7) . ?
O3 C8 1.439(7) . ?
C7 C6 1.538(9) . ?
C7 H7A 0.9694 . ?
C7 H7B 0.9701 . ?
C6 C5 1.520(8) . ?
C6 C9 1.531(9) . ?
C6 C8 1.544(9) . ?
C8 H8A 0.9687 . ?
C8 H8B 0.9684 . ?
C9 H9A 0.9702 . ?
C9 H9B 0.9700 . ?
C5 C4 1.370(10) . ?
C5 C3 1.401(9) . ?
C4 C1 1.380(10) . ?
C4 H4A 0.9269 . ?
C1 N1 1.332(9) . ?
C1 H1A 0.9297 . ?
N1 C2 1.339(9) . ?
N1 Fe7 2.188(5) 1_645 ?
C2 C3 1.388(9) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9299 . ?

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
O7 Fe1 O14 164.03(16) . . ?
O7 Fe1 O11 87.24(16) . . ?
O14 Fe1 O11 90.55(15) . . ?
O7 Fe1 O12 90.02(17) . . ?
O14 Fe1 O12 87.72(16) . . ?
O11 Fe1 O12 163.84(17) . . ?
O7 Fe1 O10 81.72(15) . . ?
O14 Fe1 O10 82.32(14) . . ?
O11 Fe1 O10 82.46(15) . . ?
O12 Fe1 O10 81.38(16) . . ?
O7 Fe1 Cl4 98.18(13) . . ?
O14 Fe1 Cl4 97.79(12) . . ?
O11 Fe1 Cl4 98.22(13) . . ?
O12 Fe1 Cl4 97.94(13) . . ?
O10 Fe1 Cl4 179.31(11) . . ?
O7 Fe1 Fe5 36.76(12) . . ?
O14 Fe1 Fe5 127.28(11) . . ?
O11 Fe1 Fe5 83.84(12) . . ?
O12 Fe1 Fe5 84.44(12) . . ?
O10 Fe1 Fe5 44.96(9) . . ?
Cl4 Fe1 Fe5 134.93(6) . . ?
O7 Fe1 Fe2 84.85(12) . . ?
O14 Fe1 Fe2 83.81(11) . . ?
O11 Fe1 Fe2 126.65(12) . . ?
O12 Fe1 Fe2 37.19(12) . . ?
O10 Fe1 Fe2 44.19(10) . . ?
Cl4 Fe1 Fe2 135.13(6) . . ?
Fe5 Fe1 Fe2 59.85(3) . . ?
O7 Fe1 Fe4 126.91(12) . . ?
O14 Fe1 Fe4 37.12(11) . . ?
O11 Fe1 Fe4 85.29(11) . . ?
O12 Fe1 Fe4 83.65(13) . . ?
O10 Fe1 Fe4 45.20(9) . . ?
Cl4 Fe1 Fe4 134.91(6) . . ?
Fe5 Fe1 Fe4 90.16(3) . . ?
Fe2 Fe1 Fe4 59.51(3) . . ?
O7 Fe1 Fe3 83.95(12) . . ?
O14 Fe1 Fe3 84.76(10) . . ?
O11 Fe1 Fe3 37.10(11) . . ?
O12 Fe1 Fe3 126.75(13) . . ?
O10 Fe1 Fe3 45.38(10) . . ?
Cl4 Fe1 Fe3 135.30(6) . . ?
Fe5 Fe1 Fe3 60.31(3) . . ?
Fe2 Fe1 Fe3 89.56(3) . . ?
Fe4 Fe1 Fe3 60.03(3) . . ?
O15 Fe2 O6 91.06(17) . . ?
O15 Fe2 O5 164.50(17) . . ?
O6 Fe2 O5 88.03(17) . . ?
O15 Fe2 O12 87.62(17) . . ?
O6 Fe2 O12 165.08(18) . . ?
O5 Fe2 O12 89.28(17) . . ?
O15 Fe2 O10 82.78(15) . . ?
O6 Fe2 O10 83.16(16) . . ?
O5 Fe2 O10 81.75(15) . . ?
O12 Fe2 O10 81.93(16) . . ?
O15 Fe2 Cl2 97.64(13) . . ?
O6 Fe2 Cl2 97.74(14) . . ?
O5 Fe2 Cl2 97.82(13) . . ?
O12 Fe2 Cl2 97.17(13) . . ?
O10 Fe2 Cl2 179.00(12) . . ?
O15 Fe2 Fe6 85.70(12) . . ?
O6 Fe2 Fe6 37.50(13) . . ?
O5 Fe2 Fe6 84.18(12) . . ?
O12 Fe2 Fe6 127.59(13) . . ?
O10 Fe2 Fe6 45.67(10) . . ?
Cl2 Fe2 Fe6 135.24(6) . . ?
O15 Fe2 Fe4 37.16(12) . . ?
O6 Fe2 Fe4 85.71(13) . . ?
O5 Fe2 Fe4 127.39(12) . . ?
O12 Fe2 Fe4 84.28(12) . . ?
O10 Fe2 Fe4 45.64(9) . . ?
Cl2 Fe2 Fe4 134.79(6) . . ?
Fe6 Fe2 Fe4 60.61(3) . . ?
O15 Fe2 Fe5 127.73(12) . . ?
O6 Fe2 Fe5 84.64(12) . . ?
O5 Fe2 Fe5 36.79(12) . . ?
O12 Fe2 Fe5 84.42(12) . . ?
O10 Fe2 Fe5 44.96(9) . . ?
Cl2 Fe2 Fe5 134.60(6) . . ?
Fe6 Fe2 Fe5 60.47(3) . . ?
Fe4 Fe2 Fe5 90.60(3) . . ?
O15 Fe2 Fe1 84.02(12) . . ?
O6 Fe2 Fe1 127.91(13) . . ?
O5 Fe2 Fe1 84.35(12) . . ?
O12 Fe2 Fe1 37.17(12) . . ?
O10 Fe2 Fe1 44.76(10) . . ?
Cl2 Fe2 Fe1 134.33(6) . . ?
Fe6 Fe2 Fe1 90.43(3) . . ?
Fe4 Fe2 Fe1 60.26(3) . . ?
Fe5 Fe2 Fe1 59.85(3) . . ?
O5 Fe5 O7 90.63(17) . . ?
O5 Fe5 O13 163.45(17) . . ?
O7 Fe5 O13 87.92(17) . . ?
O5 Fe5 O4 87.42(17) . . ?
O7 Fe5 O4 163.74(16) . . ?
O13 Fe5 O4 89.37(16) . . ?
O5 Fe5 O10 81.63(16) . . ?
O7 Fe5 O10 81.82(15) . . ?
O13 Fe5 O10 81.84(15) . . ?
O4 Fe5 O10 81.93(15) . . ?
O5 Fe5 Cl3 98.78(13) . . ?
O7 Fe5 Cl3 97.85(13) . . ?
O13 Fe5 Cl3 97.76(13) . . ?
O4 Fe5 Cl3 98.40(12) . . ?
O10 Fe5 Cl3 179.48(12) . . ?
O5 Fe5 Fe2 37.18(12) . . ?
O7 Fe5 Fe2 85.27(12) . . ?
O13 Fe5 Fe2 126.29(12) . . ?
O4 Fe5 Fe2 83.43(11) . . ?
O10 Fe5 Fe2 44.45(10) . . ?
Cl3 Fe5 Fe2 135.96(6) . . ?
O5 Fe5 Fe1 85.03(12) . . ?
O7 Fe5 Fe1 36.79(12) . . ?
O13 Fe5 Fe1 83.95(12) . . ?
O4 Fe5 Fe1 126.97(11) . . ?
O10 Fe5 Fe1 45.03(10) . . ?
Cl3 Fe5 Fe1 134.64(6) . . ?
Fe2 Fe5 Fe1 60.31(3) . . ?
O5 Fe5 Fe6 83.71(13) . . ?
O7 Fe5 Fe6 126.96(12) . . ?
O13 Fe5 Fe6 84.02(11) . . ?
O4 Fe5 Fe6 36.78(11) . . ?
O10 Fe5 Fe6 45.16(10) . . ?
Cl3 Fe5 Fe6 135.16(6) . . ?
Fe2 Fe5 Fe6 59.60(3) . . ?
Fe1 Fe5 Fe6 90.19(3) . . ?
O5 Fe5 Fe3 126.89(13) . . ?
O7 Fe5 Fe3 83.79(12) . . ?
O13 Fe5 Fe3 36.57(12) . . ?
O4 Fe5 Fe3 84.49(11) . . ?
O10 Fe5 Fe3 45.26(10) . . ?
Cl3 Fe5 Fe3 134.33(6) . . ?
Fe2 Fe5 Fe3 89.71(3) . . ?
Fe1 Fe5 Fe3 60.11(3) . . ?
Fe6 Fe5 Fe3 59.87(3) . . ?
O9 Fe7 O8 91.3(2) . . ?
O9 Fe7 N3 175.9(2) . . ?
O8 Fe7 N3 89.5(2) . . ?
O9 Fe7 N1 88.6(2) . 1_465 ?
O8 Fe7 N1 175.3(2) . 1_465 ?
N3 Fe7 N1 90.8(2) . 1_465 ?
O9 Fe7 Cl8 84.61(18) . . ?
O8 Fe7 Cl8 93.14(17) . . ?
N3 Fe7 Cl8 91.30(17) . . ?
N1 Fe7 Cl8 91.57(17) 1_465 . ?
O9 Fe7 Cl1 92.46(18) . . ?
O8 Fe7 Cl1 83.94(18) . . ?
N3 Fe7 Cl1 91.65(17) . . ?
N1 Fe7 Cl1 91.33(17) 1_465 . ?
Cl8 Fe7 Cl1 175.82(11) . . ?
O22 Fe8 O22 180.0(2) . 2_866 ?
O22 Fe8 O1W 89.1(2) . . ?
O22 Fe8 O1W 90.9(2) 2_866 . ?
O22 Fe8 O1W 90.9(2) . 2_866 ?
O22 Fe8 O1W 89.1(2) 2_866 2_866 ?
O1W Fe8 O1W 180.0 . 2_866 ?
O22 Fe8 N6 89.2(2) . 2_866 ?
O22 Fe8 N6 90.8(2) 2_866 2_866 ?
O1W Fe8 N6 91.2(2) . 2_866 ?
O1W Fe8 N6 88.8(2) 2_866 2_866 ?
O22 Fe8 N6 90.8(2) . . ?
O22 Fe8 N6 89.2(2) 2_866 . ?
O1W Fe8 N6 88.8(2) . . ?
O1W Fe8 N6 91.2(2) 2_866 . ?
N6 Fe8 N6 180.0 2_866 . ?
Fe8 O1W H1 120.0 . . ?
Fe8 O1W H2 120.0 . . ?
H1 O1W H2 120.0 . . ?
C26 O4 Fe6 119.1(4) . . ?
C26 O4 Fe5 116.8(3) . . ?
Fe6 O4 Fe5 105.68(18) . . ?
C28 O5 Fe5 117.9(4) . . ?
C28 O5 Fe2 117.2(4) . . ?
Fe5 O5 Fe2 106.02(19) . . ?
C27 O6 Fe2 118.3(4) . . ?
C27 O6 Fe6 118.0(4) . . ?
Fe2 O6 Fe6 105.4(2) . . ?
C32 O7 Fe5 118.5(4) . . ?
C32 O7 Fe1 117.1(3) . . ?
Fe5 O7 Fe1 106.45(19) . . ?
C39 O8 Fe7 127.8(5) . . ?
C41 O9 Fe7 127.8(5) . . ?
C31 O11 Fe1 118.5(4) . . ?
C31 O11 Fe3 117.5(3) . . ?
Fe1 O11 Fe3 106.09(18) . . ?
C23 O12 Fe1 118.7(4) . . ?
C23 O12 Fe2 117.5(4) . . ?
Fe1 O12 Fe2 105.64(19) . . ?
C33 O13 Fe3 117.1(3) . . ?
C33 O13 Fe5 117.0(3) . . ?
Fe3 O13 Fe5 106.84(19) . . ?
C22 O14 Fe1 118.0(3) . . ?
C22 O14 Fe4 115.7(4) . . ?
Fe1 O14 Fe4 106.26(16) . . ?
C25 O15 Fe2 117.7(3) . . ?
C25 O15 Fe4 118.1(4) . . ?
Fe2 O15 Fe4 105.83(19) . . ?
C12 O22 Fe8 128.4(5) . . ?
C41 N2 C43 125.0(7) . . ?
C41 N2 H2B 117.5 . . ?
C43 N2 H2B 117.5 . . ?
C20 N3 C19 117.3(6) . . ?
C20 N3 Fe7 121.9(5) . . ?
C19 N3 Fe7 120.4(4) . . ?
C39 N4 C11 124.1(7) . . ?
C39 N4 H4B 118.0 . . ?
C11 N4 H4B 117.9 . . ?
C36 N5 C37 121.0(14) . . ?
C18 N6 C14 115.6(9) . . ?
C18 N6 Fe8 125.3(6) . . ?
C14 N6 Fe8 118.9(8) . . ?
C12 N7 C40 126.2(9) . . ?
C12 N7 H7C 116.6 . . ?
C40 N7 H7C 117.2 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O22 C12 N7 120.1(8) . . ?
C30 C13 C37 123(2) . . ?
C30 C13 H13A 118.3 . . ?
C37 C13 H13A 118.3 . . ?
N6 C14 C15 119.6(14) . . ?
N6 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C34 C15 C14 120.0(15) . . ?
C34 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C33 C16 C31 111.1(5) . . ?
C33 C16 C35 105.1(5) . . ?
C31 C16 C35 109.8(5) . . ?
C33 C16 C32 113.0(5) . . ?
C31 C16 C32 110.3(5) . . ?
C35 C16 C32 107.4(5) . . ?
C34 C17 C18 121.5(8) . . ?
C34 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
N6 C18 C17 126.5(9) . . ?
N6 C18 H18A 116.8 . . ?
C17 C18 H18A 116.7 . . ?
N3 C19 C38 122.5(6) . . ?
N3 C19 H19A 118.8 . . ?
C38 C19 H19A 118.8 . . ?
N3 C20 C21 124.9(7) . . ?
N3 C20 H20A 117.5 . . ?
C21 C20 H20A 117.6 . . ?
C20 C21 C35 118.5(7) . . ?
C20 C21 H21A 120.8 . . ?
C35 C21 H21A 120.8 . . ?
O14 C22 C24 115.5(5) . . ?
O14 C22 H22A 108.4 . . ?
C24 C22 H22A 108.4 . . ?
O14 C22 H22B 108.4 . . ?
C24 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
O12 C23 C24 112.1(5) . . ?
O12 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
O12 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C22 C24 C25 111.2(5) . . ?
C22 C24 C34 110.5(5) . . ?
C25 C24 C34 110.1(5) . . ?
C22 C24 C23 110.4(5) . . ?
C25 C24 C23 109.7(5) . . ?
C34 C24 C23 104.8(5) . . ?
O15 C25 C24 114.1(5) . . ?
O15 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
O15 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O4 C26 C29 113.3(5) . . ?
O4 C26 H26A 108.9 . . ?
C29 C26 H26A 108.9 . . ?
O4 C26 H26B 108.9 . . ?
C29 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
O6 C27 C29 113.0(5) . . ?
O6 C27 H27A 109.0 . . ?
C29 C27 H27A 109.0 . . ?
O6 C27 H27B 109.0 . . ?
C29 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O5 C28 C29 114.4(5) . . ?
O5 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
O5 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 110.0(6) . . ?
C30 C29 C26 109.0(5) . . ?
C28 C29 C26 110.0(5) . . ?
C30 C29 C27 106.6(5) . . ?
C28 C29 C27 110.7(5) . . ?
C26 C29 C27 110.4(5) . . ?
C13 C30 C42 107.2(15) . . ?
C13 C30 C29 121.9(15) . . ?
C42 C30 C29 127.9(9) . . ?
O11 C31 C16 112.4(5) . . ?
O11 C31 H31A 109.1 . . ?
C16 C31 H31A 109.1 . . ?
O11 C31 H31B 109.1 . . ?
C16 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
O7 C32 C16 111.6(5) . . ?
O7 C32 H32A 109.3 . . ?
C16 C32 H32A 109.3 . . ?
O7 C32 H32B 109.3 . . ?
C16 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
O13 C33 C16 113.6(5) . . ?
O13 C33 H33A 108.8 . . ?
C16 C33 H33A 108.8 . . ?
O13 C33 H33B 108.8 . . ?
C16 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C15 C34 C17 115.2(10) . . ?
C15 C34 C24 120.6(9) . . ?
C17 C34 C24 124.1(7) . . ?
C21 C35 C38 116.8(6) . . ?
C21 C35 C16 123.7(6) . . ?
C38 C35 C16 119.5(6) . . ?
N5 C36 C42 123.9(16) . . ?
N5 C36 H36A 118.0 . . ?
C42 C36 H36A 118.1 . . ?
N5 C37 C13 103.1(17) . . ?
N5 C37 H37A 128.4 . . ?
C13 C37 H37A 128.4 . . ?
C19 C38 C35 119.8(6) . . ?
C19 C38 H38A 120.1 . . ?
C35 C38 H38A 120.1 . . ?
O8 C39 N4 122.3(7) . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 N2 122.3(8) . . ?
C30 C42 C36 123.7(13) . . ?
C30 C42 H42A 118.2 . . ?
C36 C42 H42A 118.2 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 Fe3 O3 162.87(17) . . ?
O13 Fe3 O1 90.34(16) . . ?
O3 Fe3 O1 87.85(17) . . ?
O13 Fe3 O11 87.08(16) . . ?
O3 Fe3 O11 89.88(16) . . ?
O1 Fe3 O11 163.66(17) . . ?
O13 Fe3 Cl6 98.69(13) . . ?
O3 Fe3 Cl6 98.43(13) . . ?
O1 Fe3 Cl6 98.06(13) . . ?
O11 Fe3 Cl6 98.28(13) . . ?
O13 Fe3 O10 81.14(15) . . ?
O3 Fe3 O10 81.74(15) . . ?
O1 Fe3 O10 82.14(16) . . ?
O11 Fe3 O10 81.52(15) . . ?
Cl6 Fe3 O10 179.74(13) . . ?
O13 Fe3 Fe6 84.11(12) . . ?
O3 Fe3 Fe6 84.23(12) . . ?
O1 Fe3 Fe6 36.94(12) . . ?
O11 Fe3 Fe6 126.72(12) . . ?
Cl6 Fe3 Fe6 134.98(6) . . ?
O10 Fe3 Fe6 45.21(10) . . ?
O13 Fe3 Fe1 83.51(12) . . ?
O3 Fe3 Fe1 83.97(11) . . ?
O1 Fe3 Fe1 126.86(12) . . ?
O11 Fe3 Fe1 36.80(12) . . ?
Cl6 Fe3 Fe1 135.07(6) . . ?
O10 Fe3 Fe1 44.73(10) . . ?
Fe6 Fe3 Fe1 89.95(3) . . ?
O13 Fe3 Fe4 126.30(12) . . ?
O3 Fe3 Fe4 36.58(12) . . ?
O1 Fe3 Fe4 83.53(12) . . ?
O11 Fe3 Fe4 85.02(11) . . ?
Cl6 Fe3 Fe4 135.01(6) . . ?
O10 Fe3 Fe4 45.16(9) . . ?
Fe6 Fe3 Fe4 60.08(3) . . ?
Fe1 Fe3 Fe4 59.96(3) . . ?
O13 Fe3 Fe5 36.59(12) . . ?
O3 Fe3 Fe5 126.29(12) . . ?
O1 Fe3 Fe5 85.30(12) . . ?
O11 Fe3 Fe5 83.02(12) . . ?
Cl6 Fe3 Fe5 135.28(6) . . ?
O10 Fe3 Fe5 44.55(9) . . ?
Fe6 Fe3 Fe5 59.97(3) . . ?
Fe1 Fe3 Fe5 59.59(3) . . ?
Fe4 Fe3 Fe5 89.71(3) . . ?
O3 Fe4 O2 88.14(17) . . ?
O3 Fe4 O15 163.76(17) . . ?
O2 Fe4 O15 90.19(17) . . ?
O3 Fe4 O14 89.16(16) . . ?
O2 Fe4 O14 163.31(16) . . ?
O15 Fe4 O14 87.82(16) . . ?
O3 Fe4 Cl5 97.60(12) . . ?
O2 Fe4 Cl5 97.51(13) . . ?
O15 Fe4 Cl5 98.64(13) . . ?
O14 Fe4 Cl5 99.17(11) . . ?
O3 Fe4 O10 82.17(15) . . ?
O2 Fe4 O10 81.94(15) . . ?
O15 Fe4 O10 81.61(15) . . ?
O14 Fe4 O10 81.38(14) . . ?
Cl5 Fe4 O10 179.41(12) . . ?
O3 Fe4 Fe2 126.77(12) . . ?
O2 Fe4 Fe2 84.36(12) . . ?
O15 Fe4 Fe2 37.01(12) . . ?
O14 Fe4 Fe2 84.09(10) . . ?
Cl5 Fe4 Fe2 135.62(6) . . ?
O10 Fe4 Fe2 44.61(10) . . ?
O3 Fe4 Fe1 84.17(12) . . ?
O2 Fe4 Fe1 126.69(12) . . ?
O15 Fe4 Fe1 83.90(12) . . ?
O14 Fe4 Fe1 36.62(10) . . ?
Cl5 Fe4 Fe1 135.78(6) . . ?
O10 Fe4 Fe1 44.76(10) . . ?
Fe2 Fe4 Fe1 60.24(3) . . ?
O3 Fe4 Fe3 36.80(11) . . ?
O2 Fe4 Fe3 83.60(12) . . ?
O15 Fe4 Fe3 126.97(12) . . ?
O14 Fe4 Fe3 84.39(11) . . ?
Cl5 Fe4 Fe3 134.39(6) . . ?
O10 Fe4 Fe3 45.37(10) . . ?
Fe2 Fe4 Fe3 89.97(3) . . ?
Fe1 Fe4 Fe3 60.01(3) . . ?
O3 Fe4 Fe6 84.23(12) . . ?
O2 Fe4 Fe6 36.83(12) . . ?
O15 Fe4 Fe6 84.76(12) . . ?
O14 Fe4 Fe6 126.49(11) . . ?
Cl5 Fe4 Fe6 134.34(6) . . ?
O10 Fe4 Fe6 45.12(10) . . ?
Fe2 Fe4 Fe6 59.67(3) . . ?
Fe1 Fe4 Fe6 89.87(3) . . ?
Fe3 Fe4 Fe6 59.91(3) . . ?
O4 Fe6 O1 91.10(16) . . ?
O4 Fe6 O6 87.70(17) . . ?
O1 Fe6 O6 164.16(18) . . ?
O4 Fe6 O2 163.86(17) . . ?
O1 Fe6 O2 86.89(17) . . ?
O6 Fe6 O2 89.88(17) . . ?
O4 Fe6 O10 82.19(15) . . ?
O1 Fe6 O10 82.43(15) . . ?
O6 Fe6 O10 81.76(16) . . ?
O2 Fe6 O10 81.67(15) . . ?
O4 Fe6 Cl7 97.76(13) . . ?
O1 Fe6 Cl7 97.87(13) . . ?
O6 Fe6 Cl7 97.94(14) . . ?
O2 Fe6 Cl7 98.38(13) . . ?
O10 Fe6 Cl7 179.70(12) . . ?
O4 Fe6 Fe2 84.25(12) . . ?
O1 Fe6 Fe2 127.04(12) . . ?
O6 Fe6 Fe2 37.13(12) . . ?
O2 Fe6 Fe2 84.20(12) . . ?
O10 Fe6 Fe2 44.64(10) . . ?
Cl7 Fe6 Fe2 135.07(6) . . ?
O4 Fe6 Fe3 85.28(12) . . ?
O1 Fe6 Fe3 37.01(12) . . ?
O6 Fe6 Fe3 127.19(13) . . ?
O2 Fe6 Fe3 83.49(12) . . ?
O10 Fe6 Fe3 45.42(10) . . ?
Cl7 Fe6 Fe3 134.87(6) . . ?
Fe2 Fe6 Fe3 90.06(3) . . ?
O4 Fe6 Fe5 37.54(12) . . ?
O1 Fe6 Fe5 85.52(12) . . ?
O6 Fe6 Fe5 83.92(13) . . ?
O2 Fe6 Fe5 126.31(12) . . ?
O10 Fe6 Fe5 44.65(9) . . ?
Cl7 Fe6 Fe5 135.30(6) . . ?
Fe2 Fe6 Fe5 59.93(3) . . ?
Fe3 Fe6 Fe5 60.15(3) . . ?
O4 Fe6 Fe4 127.31(12) . . ?
O1 Fe6 Fe4 83.51(12) . . ?
O6 Fe6 Fe4 84.67(12) . . ?
O2 Fe6 Fe4 36.55(12) . . ?
O10 Fe6 Fe4 45.12(9) . . ?
Cl7 Fe6 Fe4 134.93(6) . . ?
Fe2 Fe6 Fe4 59.72(3) . . ?
Fe3 Fe6 Fe4 60.01(3) . . ?
Fe5 Fe6 Fe4 89.77(3) . . ?
C9 O1 Fe6 118.3(4) . . ?
C9 O1 Fe3 117.3(4) . . ?
Fe6 O1 Fe3 106.05(18) . . ?
C7 O2 Fe4 118.7(4) . . ?
C7 O2 Fe6 116.7(4) . . ?
Fe4 O2 Fe6 106.63(19) . . ?
C8 O3 Fe4 117.5(4) . . ?
C8 O3 Fe3 116.0(3) . . ?
Fe4 O3 Fe3 106.62(18) . . ?
Fe2 O10 Fe5 90.59(13) . . ?
Fe2 O10 Fe1 91.05(14) . . ?
Fe5 O10 Fe1 90.01(14) . . ?
Fe2 O10 Fe6 89.69(14) . . ?
Fe5 O10 Fe6 90.19(13) . . ?
Fe1 O10 Fe6 179.2(2) . . ?
Fe2 O10 Fe4 89.75(13) . . ?
Fe5 O10 Fe4 179.7(2) . . ?
Fe1 O10 Fe4 90.04(13) . . ?
Fe6 O10 Fe4 89.76(14) . . ?
Fe2 O10 Fe3 178.8(2) . . ?
Fe5 O10 Fe3 90.19(13) . . ?
Fe1 O10 Fe3 89.89(14) . . ?
Fe6 O10 Fe3 89.36(14) . . ?
Fe4 O10 Fe3 89.47(13) . . ?
O2 C7 C6 113.1(5) . . ?
O2 C7 H7A 108.8 . . ?
C6 C7 H7A 109.1 . . ?
O2 C7 H7B 108.8 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C5 C6 C9 111.3(5) . . ?
C5 C6 C7 109.6(5) . . ?
C9 C6 C7 109.8(5) . . ?
C5 C6 C8 104.1(5) . . ?
C9 C6 C8 109.5(5) . . ?
C7 C6 C8 112.5(5) . . ?
O3 C8 C6 114.2(5) . . ?
O3 C8 H8A 108.5 . . ?
C6 C8 H8A 108.7 . . ?
O3 C8 H8B 108.5 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 C6 113.9(5) . . ?
O1 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
O1 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
C4 C5 C3 116.9(6) . . ?
C4 C5 C6 124.3(6) . . ?
C3 C5 C6 118.8(6) . . ?
C5 C4 C1 120.4(6) . . ?
C5 C4 H4A 119.9 . . ?
C1 C4 H4A 119.7 . . ?
N1 C1 C4 123.0(6) . . ?
N1 C1 H1A 118.6 . . ?
C4 C1 H1A 118.4 . . ?
C1 N1 C2 117.4(6) . . ?
C1 N1 Fe7 122.0(4) . 1_645 ?
C2 N1 Fe7 120.1(4) . 1_645 ?
N1 C2 C3 122.8(6) . . ?
N1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C5 119.2(6) . . ?
C2 C3 H3A 120.3 . . ?
C5 C3 H3A 120.5 . . ?

_refine_diff_density_max         2.217
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.153

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.009 -0.004 0.005 1745.4 -33.9
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1915564'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Cl6 Cu Fe7 I N6 O17'
_chemical_formula_weight         1678.94

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'

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

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

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

_cell_length_a                   11.4027(18)
_cell_length_b                   54.461(8)
_cell_length_c                   18.009(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.514(8)
_cell_angle_gamma                90
_cell_volume                     10331(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    5392
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             3327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33580
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             17877
_reflns_number_gt                9497
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17877
_refine_ls_number_parameters     700
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2619
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.19091(7) 0.00541(2) -0.01610(5) 0.0670(3) Uani 1 1 d . . . . .
Cu1 Cu -0.01882(13) 0.02274(2) -0.00462(6) 0.0562(4) Uani 1 1 d . . . . .
Fe7 Fe -0.02799(14) 0.25117(2) -0.74652(8) 0.0473(4) Uani 1 1 d . . . . .
Fe1 Fe -0.52983(12) 0.17506(2) -0.49923(7) 0.0300(3) Uani 1 1 d . . . . .
Fe2 Fe -0.31509(12) 0.13372(2) -0.44602(7) 0.0317(3) Uani 1 1 d . . . . .
Fe3 Fe 0.47504(12) 0.13438(2) 0.37490(7) 0.0334(3) Uani 1 1 d . . . . .
Fe4 Fe 0.25266(12) 0.13425(2) 0.44218(7) 0.0347(3) Uani 1 1 d . . . . .
Fe5 Fe -0.53163(12) 0.09234(2) -0.50434(7) 0.0343(3) Uani 1 1 d . . . . .
Fe6 Fe -0.53626(12) 0.13285(2) -0.37825(7) 0.0321(3) Uani 1 1 d . . . . .
Cl1 Cl -0.5286(2) 0.21680(4) -0.49610(14) 0.0450(6) Uani 1 1 d . . . . .
Cl4 Cl -0.1005(2) 0.13387(4) -0.39048(15) 0.0523(6) Uani 1 1 d . . . . .
Cl5 Cl 0.0391(2) 0.13506(5) 0.38683(16) 0.0566(7) Uani 1 1 d . . . . .
Cl6 Cl -0.5333(3) 0.05062(4) -0.50730(14) 0.0571(7) Uani 1 1 d . . . . .
Cl7 Cl -0.5431(3) 0.13179(4) -0.25298(13) 0.0505(6) Uani 1 1 d . . . . .
Cl8 Cl 0.4796(3) 0.13467(4) 0.24969(13) 0.0538(7) Uani 1 1 d . . . . .
O1 O 0.2905(6) 0.13466(9) 0.3432(3) 0.0387(15) Uani 1 1 d . . . . .
O1W O -0.1929(8) 0.24044(13) -0.8694(6) 0.092(3) Uani 1 1 d . . . . .
O2 O 0.2805(6) 0.09726(10) 0.4453(4) 0.0446(15) Uani 1 1 d . . . . .
O2W O 0.1352(7) 0.26154(12) -0.6219(5) 0.080(3) Uani 1 1 d . . . . .
O3 O 0.4740(6) 0.09781(9) 0.3878(3) 0.0391(15) Uani 1 1 d . . . . .
O4 O 0.2823(5) 0.32948(9) -1.0440(3) 0.0311(13) Uani 1 1 d . . . . .
O5 O -0.3463(4) 0.13281(8) -0.3435(3) 0.0186(11) Uiso 1 1 d . . . . .
O6 O -0.3417(5) 0.09678(9) -0.4540(3) 0.0297(13) Uani 1 1 d . . . . .
O7 O -0.3409(6) 0.13507(9) -0.5620(3) 0.0342(14) Uani 1 1 d . . . . .
O8 O 0.4659(5) 0.33051(9) -0.8901(3) 0.0284(12) Uani 1 1 d . . . . .
O9 O -0.3399(5) 0.17009(9) -0.4536(3) 0.0270(12) Uani 1 1 d . . . . .
O10 O -0.5253(5) 0.17069(9) -0.6081(3) 0.0269(12) Uani 1 1 d . . . . .
O11 O -0.5360(5) 0.09672(9) -0.3965(3) 0.0314(13) Uani 1 1 d . . . . .
O12 O -0.5293(5) 0.13336(8) -0.5028(3) 0.0241(11) Uani 1 1 d . U . . .
O13 O 0.2767(5) 0.36653(8) -0.9407(3) 0.0306(13) Uani 1 1 d . . . . .
O14 O -0.1422(6) 0.27955(11) -0.7325(4) 0.0524(17) Uani 1 1 d . . . . .
O15 O 0.0848(6) 0.22307(11) -0.7636(4) 0.0497(17) Uani 1 1 d . . . . .
N1 N 0.0426(7) 0.04562(15) 0.0932(4) 0.051(2) Uani 1 1 d . . . . .
N2 N -0.0964(10) 0.04341(14) -0.1032(5) 0.066(3) Uani 1 1 d . U . . .
N3 N 0.0427(8) 0.27469(14) -0.8113(5) 0.055(2) Uani 1 1 d . . . . .
N4 N -0.1035(7) 0.22718(15) -0.6811(5) 0.057(2) Uani 1 1 d . . . . .
N5 N 0.2118(10) 0.19102(18) -0.7250(6) 0.077(3) Uani 1 1 d . . . . .
H5B H 0.2619 0.1824 -0.6857 0.092 Uiso 1 1 d R U . . .
N6 N -0.2792(9) 0.31207(17) -0.7740(6) 0.081(3) Uani 1 1 d . . . . .
H6A H -0.3390 0.3191 -0.8132 0.097 Uiso 1 1 d R U . . .
C1 C 0.1253(13) 0.28237(18) -0.9151(7) 0.076(4) Uani 1 1 d . . . . .
H1A H 0.1403 0.2756 -0.9581 0.091 Uiso 1 1 calc R U . . .
C2 C 0.1631(9) 0.30600(18) -0.8904(5) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.1406(15) 0.3135(2) -0.8228(9) 0.098(5) Uani 1 1 d . . . . .
H3A H 0.1660 0.3290 -0.8009 0.117 Uiso 1 1 calc R U . . .
C4 C 0.0602(13) 0.2677(2) -0.8725(8) 0.088(4) Uani 1 1 d . U . . .
H4A H 0.0303 0.2523 -0.8928 0.106 Uiso 1 1 calc R U . . .
C5 C 0.0773(16) 0.2970(2) -0.7873(9) 0.105(5) Uani 1 1 d . . . . .
H5A H 0.0600 0.3028 -0.7439 0.126 Uiso 1 1 calc R U . . .
C6 C 0.2390(8) 0.32262(13) -0.9220(5) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.3767(9) 0.31699(15) -0.8658(5) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.3890 0.3214 -0.8111 0.050 Uiso 1 1 calc R U . . .
H7B H 0.3926 0.2995 -0.8669 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2108(7) 0.31509(14) -1.0088(4) 0.0304(19) Uani 1 1 d . . . . .
H8A H 0.2314 0.2979 -1.0103 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1209 0.3171 -1.0404 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2073(10) 0.34920(14) -0.9148(6) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.1175 0.3516 -0.9460 0.058 Uiso 1 1 calc R U . . .
H9B H 0.2222 0.3525 -0.8590 0.058 Uiso 1 1 calc R U . . .
C10 C -0.2351(11) 0.07248(16) -0.2374(5) 0.056(3) Uani 1 1 d . . . . .
C11 C -0.1451(10) 0.0559(2) -0.2388(6) 0.065(3) Uani 1 1 d . . . . .
H11A H -0.1323 0.0530 -0.2861 0.078 Uiso 1 1 calc R U . . .
C12 C -0.0733(11) 0.0435(2) -0.1683(6) 0.073(4) Uani 1 1 d . . . . .
H12A H -0.0036 0.0345 -0.1679 0.088 Uiso 1 1 calc R U . . .
C13 C -0.1847(13) 0.0598(3) -0.1035(6) 0.080(4) Uani 1 1 d . . . . .
H13A H -0.2001 0.0614 -0.0567 0.096 Uiso 1 1 calc R U . . .
C14 C -0.2543(12) 0.0745(2) -0.1680(6) 0.079(4) Uani 1 1 d . . . . .
H14A H -0.3135 0.0855 -0.1637 0.095 Uiso 1 1 calc R U . . .
C15 C -0.4503(10) 0.08278(16) -0.3308(5) 0.049(3) Uani 1 1 d . . . . .
H15A H -0.4656 0.0654 -0.3431 0.059 Uiso 1 1 calc R U . . .
H15B H -0.4680 0.0861 -0.2833 0.059 Uiso 1 1 calc R U . . .
C16 C -0.2768(8) 0.11541(14) -0.2824(5) 0.038(2) Uani 1 1 d . . . . .
H16A H -0.2960 0.1181 -0.2350 0.046 Uiso 1 1 calc R U . . .
H16B H -0.1865 0.1180 -0.2675 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2708(9) 0.08266(16) -0.3835(5) 0.046(2) Uani 1 1 d . . . . .
H17A H -0.1811 0.0862 -0.3674 0.056 Uiso 1 1 calc R U . . .
H17B H -0.2833 0.0653 -0.3963 0.056 Uiso 1 1 calc R U . . .
C18 C -0.3111(9) 0.08827(18) -0.3123(5) 0.050(3) Uani 1 1 d . . . . .
C19 C 0.1210(12) 0.06452(18) 0.0913(6) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.1291 0.0679 0.0429 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1882(12) 0.07871(18) 0.1568(6) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.2461 0.0903 0.1537 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1690(8) 0.07559(15) 0.2279(5) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.0808(13) 0.0578(2) 0.2265(6) 0.075(4) Uani 1 1 d . . . . .
H22A H 0.0580 0.0565 0.2707 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2435(9) 0.09075(14) 0.3045(4) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.3900(9) 0.08488(16) 0.3234(5) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.4045 0.0674 0.3342 0.055 Uiso 1 1 calc R U . . .
H24B H 0.4076 0.0886 0.2760 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2128(10) 0.11743(16) 0.2785(6) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.2295 0.1204 0.2303 0.060 Uiso 1 1 calc R U . . .
H25B H 0.1234 0.1205 0.2658 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2084(10) 0.08394(17) 0.3730(4) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.1188 0.0872 0.3588 0.058 Uiso 1 1 calc R U . . .
H26B H 0.2223 0.0665 0.3833 0.058 Uiso 1 1 calc R U . . .
C27 C -0.2246(8) 0.19573(14) -0.6117(5) 0.038(2) Uani 1 1 d . U . . .
C28 C -0.2936(7) 0.17887(13) -0.5762(5) 0.0301(19) Uani 1 1 d . . . . .
C29 C -0.1921(13) 0.1884(2) -0.6726(8) 0.087(5) Uani 1 1 d . . . . .
H29A H -0.2091 0.1724 -0.6920 0.105 Uiso 1 1 calc R U . . .
C30 C -0.1879(13) 0.2180(2) -0.5829(8) 0.092(5) Uani 1 1 d . . . . .
H30A H -0.1970 0.2228 -0.5358 0.111 Uiso 1 1 calc R U . . .
C31 C -0.2616(8) 0.15121(14) -0.5848(5) 0.0306(19) Uani 1 1 d . . . . .
H31A H -0.2730 0.1480 -0.6401 0.037 Uiso 1 1 calc R U . . .
H31B H -0.1734 0.1481 -0.5512 0.037 Uiso 1 1 calc R U . . .
C32 C -0.2639(7) 0.18445(15) -0.4838(5) 0.0321(19) Uani 1 1 d . . . . .
H32A H -0.1751 0.1811 -0.4524 0.038 Uiso 1 1 calc R U . . .
H32B H -0.2791 0.2017 -0.4776 0.038 Uiso 1 1 calc R U . . .
C33 C -0.4372(7) 0.18505(14) -0.6282(5) 0.0289(18) Uani 1 1 d . . . . .
H33A H -0.4521 0.2023 -0.6211 0.035 Uiso 1 1 calc R U . . .
H33B H -0.4527 0.1825 -0.6844 0.035 Uiso 1 1 calc R U . . .
C34 C -0.1344(11) 0.2045(2) -0.7057(8) 0.074(3) Uani 1 1 d . U . . .
H34A H -0.1155 0.1990 -0.7487 0.088 Uiso 1 1 calc R U . . .
C35 C -0.2266(13) 0.2917(2) -0.7886(7) 0.076(4) Uani 1 1 d . . . . .
C36 C -0.2382(16) 0.3222(3) -0.6961(8) 0.126(6) Uani 1 1 d . . . . .
H36A H -0.2820 0.3374 -0.6980 0.188 Uiso 1 1 calc R U . . .
H36B H -0.1485 0.3252 -0.6764 0.188 Uiso 1 1 calc R U . . .
H36C H -0.2564 0.3110 -0.6609 0.188 Uiso 1 1 calc R U . . .
C37 C 0.1637(13) 0.2115(2) -0.7106(7) 0.072(3) Uani 1 1 d . . . . .
C38 C 0.0241(12) 0.0416(2) 0.1614(6) 0.076(4) Uani 1 1 d . . . . .
H38A H -0.0249 0.0284 0.1656 0.091 Uiso 1 1 calc R U . . .
C39 C -0.1368(12) 0.23408(19) -0.6208(7) 0.070(4) Uani 1 1 d . . . . .
H39A H -0.1250 0.2504 -0.6039 0.084 Uiso 1 1 calc R U . . .
C40 C 0.181(2) 0.1826(3) -0.8043(11) 0.164(9) Uani 1 1 d . . . . .
H40A H 0.2478 0.1720 -0.8058 0.245 Uiso 1 1 calc R U . . .
H40B H 0.1730 0.1964 -0.8392 0.245 Uiso 1 1 calc R U . . .
H40C H 0.1029 0.1737 -0.8218 0.245 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Cu1 2.6269(16) 3 ?
I3 Cu1 2.6518(17) . ?
Cu1 N2 1.999(8) . ?
Cu1 N1 2.050(8) . ?
Cu1 Cu1 2.508(2) 3 ?
Cu1 I3 2.6269(16) 3 ?
Fe7 N3 2.091(8) . ?
Fe7 O15 2.096(6) . ?
Fe7 O14 2.098(7) . ?
Fe7 N4 2.147(8) . ?
Fe7 O1W 2.364(10) . ?
Fe7 O2W 2.371(9) . ?
Fe1 O4 1.994(5) 4_466 ?
Fe1 O10 1.995(5) . ?
Fe1 O8 2.008(5) 4_466 ?
Fe1 O9 2.019(5) . ?
Fe1 O12 2.272(5) . ?
Fe1 Cl1 2.274(2) . ?
Fe1 Fe3 3.1849(16) 1_454 ?
Fe1 Fe6 3.1871(16) . ?
Fe1 Fe2 3.1915(16) . ?
Fe1 Fe4 3.1938(16) 1_454 ?
Fe2 O7 1.996(5) . ?
Fe2 O9 1.998(5) . ?
Fe2 O5 2.009(5) . ?
Fe2 O6 2.032(5) . ?
Fe2 O12 2.258(5) . ?
Fe2 Cl4 2.261(3) . ?
Fe2 Fe6 3.1951(18) . ?
Fe2 Fe3 3.1967(16) 1_454 ?
Fe2 Fe5 3.2081(17) . ?
Fe3 O1 1.958(6) . ?
Fe3 O7 1.967(6) 1_656 ?
Fe3 O10 2.001(5) 1_656 ?
Fe3 O3 2.006(5) . ?
Fe3 O12 2.223(5) 1_656 ?
Fe3 Cl8 2.276(3) . ?
Fe3 Fe5 3.1788(16) 1_656 ?
Fe3 Fe1 3.1849(16) 1_656 ?
Fe3 Fe2 3.1967(16) 1_656 ?
Fe3 Fe4 3.2017(18) . ?
Fe4 O1 1.988(6) . ?
Fe4 O4 2.003(5) 4_567 ?
Fe4 O13 2.021(6) 4_567 ?
Fe4 O2 2.037(5) . ?
Fe4 Cl5 2.251(3) . ?
Fe4 O12 2.298(5) 1_656 ?
Fe4 Fe1 3.1938(16) 1_656 ?
Fe4 Fe6 3.2087(17) 1_656 ?
Fe4 Fe5 3.2207(17) 1_656 ?
Fe5 O11 1.976(5) . ?
Fe5 O3 1.991(5) 1_454 ?
Fe5 O2 1.999(6) 1_454 ?
Fe5 O6 2.016(5) . ?
Fe5 O12 2.234(5) . ?
Fe5 Cl6 2.273(2) . ?
Fe5 Fe3 3.1789(16) 1_454 ?
Fe5 Fe6 3.1809(16) . ?
Fe5 Fe4 3.2206(17) 1_454 ?
Fe6 O13 1.995(5) 4_466 ?
Fe6 O11 1.995(5) . ?
Fe6 O8 2.008(5) 4_466 ?
Fe6 O5 2.011(5) . ?
Fe6 O12 2.275(5) . ?
Fe6 Cl7 2.288(3) . ?
Fe6 Fe4 3.2086(17) 1_454 ?
O1 C25 1.494(10) . ?
O2 C26 1.442(9) . ?
O2 Fe5 1.999(6) 1_656 ?
O3 C24 1.381(10) . ?
O3 Fe5 1.991(5) 1_656 ?
O4 C8 1.440(9) . ?
O4 Fe1 1.994(5) 4_665 ?
O4 Fe4 2.003(5) 4_564 ?
O5 C16 1.439(8) . ?
O6 C17 1.440(10) . ?
O7 C31 1.430(9) . ?
O7 Fe3 1.967(6) 1_454 ?
O8 C7 1.452(10) . ?
O8 Fe6 2.008(5) 4_665 ?
O8 Fe1 2.008(5) 4_665 ?
O9 C32 1.420(9) . ?
O10 C33 1.425(9) . ?
O10 Fe3 2.001(5) 1_454 ?
O11 C15 1.430(9) . ?
O12 Fe3 2.223(5) 1_454 ?
O12 Fe4 2.298(5) 1_454 ?
O13 C9 1.420(10) . ?
O13 Fe6 1.995(5) 4_665 ?
O13 Fe4 2.021(6) 4_564 ?
O14 C35 1.280(12) . ?
O15 C37 1.207(14) . ?
N1 C38 1.340(12) . ?
N1 C19 1.373(12) . ?
N2 C12 1.296(13) . ?
N2 C13 1.343(15) . ?
N3 C4 1.251(14) . ?
N3 C5 1.299(15) . ?
N4 C34 1.316(14) . ?
N4 C39 1.335(12) . ?
N5 C37 1.314(15) . ?
N5 C40 1.410(18) . ?
N5 H5B 0.8599 . ?
N6 C35 1.334(15) . ?
N6 C36 1.412(16) . ?
N6 H6A 0.8599 . ?
C1 C2 1.376(14) . ?
C1 C4 1.487(16) . ?
C1 H1A 0.9300 . ?
C2 C3 1.397(15) . ?
C2 C6 1.508(12) . ?
C3 C5 1.447(18) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C9 1.510(11) . ?
C6 C8 1.526(11) . ?
C6 C7 1.538(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.354(13) . ?
C10 C11 1.375(14) . ?
C10 C18 1.554(12) . ?
C11 C12 1.396(12) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(14) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C18 1.521(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.570(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.547(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.372(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.389(13) . ?
C20 H20A 0.9300 . ?
C21 C22 1.391(14) . ?
C21 C23 1.553(10) . ?
C22 C38 1.411(14) . ?
C22 H22A 0.9300 . ?
C23 C26 1.483(11) . ?
C23 C25 1.526(12) . ?
C23 C24 1.604(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C30 1.322(13) . ?
C27 C29 1.345(13) . ?
C27 C28 1.502(11) . ?
C28 C31 1.572(11) . ?
C28 C33 1.580(11) . ?
C28 C32 1.595(11) . ?
C29 C34 1.360(15) . ?
C29 H29A 0.9300 . ?
C30 C39 1.371(14) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I3 Cu1 56.73(5) 3 . ?
N2 Cu1 N1 108.1(3) . . ?
N2 Cu1 Cu1 128.4(3) . 3 ?
N1 Cu1 Cu1 123.3(2) . 3 ?
N2 Cu1 I3 110.7(3) . 3 ?
N1 Cu1 I3 105.1(2) . 3 ?
Cu1 Cu1 I3 62.13(6) 3 3 ?
N2 Cu1 I3 103.7(3) . . ?
N1 Cu1 I3 105.2(2) . . ?
Cu1 Cu1 I3 61.13(6) 3 . ?
I3 Cu1 I3 123.26(5) 3 . ?
N3 Fe7 O15 88.6(3) . . ?
N3 Fe7 O14 90.3(3) . . ?
O15 Fe7 O14 178.5(2) . . ?
N3 Fe7 N4 179.1(3) . . ?
O15 Fe7 N4 91.9(3) . . ?
O14 Fe7 N4 89.1(3) . . ?
N3 Fe7 O1W 88.1(3) . . ?
O15 Fe7 O1W 89.7(3) . . ?
O14 Fe7 O1W 89.2(3) . . ?
N4 Fe7 O1W 91.2(3) . . ?
N3 Fe7 O2W 93.0(3) . . ?
O15 Fe7 O2W 90.6(2) . . ?
O14 Fe7 O2W 90.5(2) . . ?
N4 Fe7 O2W 87.7(3) . . ?
O1W Fe7 O2W 178.9(2) . . ?
O4 Fe1 O10 90.9(2) 4_466 . ?
O4 Fe1 O8 87.2(2) 4_466 4_466 ?
O10 Fe1 O8 164.5(2) . 4_466 ?
O4 Fe1 O9 165.2(2) 4_466 . ?
O10 Fe1 O9 87.5(2) . . ?
O8 Fe1 O9 90.4(2) 4_466 . ?
O4 Fe1 O12 83.0(2) 4_466 . ?
O10 Fe1 O12 81.47(19) . . ?
O8 Fe1 O12 83.01(18) 4_466 . ?
O9 Fe1 O12 82.16(19) . . ?
O4 Fe1 Cl1 97.44(16) 4_466 . ?
O10 Fe1 Cl1 98.13(16) . . ?
O8 Fe1 Cl1 97.39(15) 4_466 . ?
O9 Fe1 Cl1 97.37(15) . . ?
O12 Fe1 Cl1 179.39(16) . . ?
O4 Fe1 Fe3 86.27(15) 4_466 1_454 ?
O10 Fe1 Fe3 37.22(14) . 1_454 ?
O8 Fe1 Fe3 127.26(14) 4_466 1_454 ?
O9 Fe1 Fe3 83.57(14) . 1_454 ?
O12 Fe1 Fe3 44.25(12) . 1_454 ?
Cl1 Fe1 Fe3 135.34(8) . 1_454 ?
O4 Fe1 Fe6 83.36(15) 4_466 . ?
O10 Fe1 Fe6 127.00(15) . . ?
O8 Fe1 Fe6 37.48(14) 4_466 . ?
O9 Fe1 Fe6 85.83(15) . . ?
O12 Fe1 Fe6 45.53(12) . . ?
Cl1 Fe1 Fe6 134.87(8) . . ?
Fe3 Fe1 Fe6 89.78(4) 1_454 . ?
O4 Fe1 Fe2 128.01(15) 4_466 . ?
O10 Fe1 Fe2 84.58(14) . . ?
O8 Fe1 Fe2 84.45(15) 4_466 . ?
O9 Fe1 Fe2 37.18(14) . . ?
O12 Fe1 Fe2 45.04(13) . . ?
Cl1 Fe1 Fe2 134.51(8) . . ?
Fe3 Fe1 Fe2 60.18(4) 1_454 . ?
Fe6 Fe1 Fe2 60.12(4) . . ?
O4 Fe1 Fe4 37.07(14) 4_466 1_454 ?
O10 Fe1 Fe4 84.34(15) . 1_454 ?
O8 Fe1 Fe4 84.92(15) 4_466 1_454 ?
O9 Fe1 Fe4 128.14(14) . 1_454 ?
O12 Fe1 Fe4 45.99(13) . 1_454 ?
Cl1 Fe1 Fe4 134.47(8) . 1_454 ?
Fe3 Fe1 Fe4 60.26(4) 1_454 1_454 ?
Fe6 Fe1 Fe4 60.38(4) . 1_454 ?
Fe2 Fe1 Fe4 91.02(4) . 1_454 ?
O7 Fe2 O9 86.1(2) . . ?
O7 Fe2 O5 162.7(2) . . ?
O9 Fe2 O5 90.99(19) . . ?
O7 Fe2 O6 90.2(2) . . ?
O9 Fe2 O6 164.5(2) . . ?
O5 Fe2 O6 88.09(19) . . ?
O7 Fe2 O12 80.0(2) . . ?
O9 Fe2 O12 82.95(18) . . ?
O5 Fe2 O12 82.79(18) . . ?
O6 Fe2 O12 81.54(18) . . ?
O7 Fe2 Cl4 99.43(19) . . ?
O9 Fe2 Cl4 97.32(16) . . ?
O5 Fe2 Cl4 97.82(14) . . ?
O6 Fe2 Cl4 98.17(16) . . ?
O12 Fe2 Cl4 179.32(16) . . ?
O7 Fe2 Fe1 82.58(16) . . ?
O9 Fe2 Fe1 37.62(14) . . ?
O5 Fe2 Fe1 84.71(13) . . ?
O6 Fe2 Fe1 126.91(15) . . ?
O12 Fe2 Fe1 45.38(11) . . ?
Cl4 Fe2 Fe1 134.92(8) . . ?
O7 Fe2 Fe6 125.34(18) . . ?
O9 Fe2 Fe6 85.94(16) . . ?
O5 Fe2 Fe6 37.40(13) . . ?
O6 Fe2 Fe6 83.92(17) . . ?
O12 Fe2 Fe6 45.39(12) . . ?
Cl4 Fe2 Fe6 135.22(8) . . ?
Fe1 Fe2 Fe6 59.87(4) . . ?
O7 Fe2 Fe3 35.94(17) . 1_454 ?
O9 Fe2 Fe3 83.57(13) . 1_454 ?
O5 Fe2 Fe3 126.83(13) . 1_454 ?
O6 Fe2 Fe3 84.59(13) . 1_454 ?
O12 Fe2 Fe3 44.04(12) . 1_454 ?
Cl4 Fe2 Fe3 135.35(8) . 1_454 ?
Fe1 Fe2 Fe3 59.81(3) . 1_454 ?
Fe6 Fe2 Fe3 89.43(4) . 1_454 ?
O7 Fe2 Fe5 84.07(16) . . ?
O9 Fe2 Fe5 127.08(15) . . ?
O5 Fe2 Fe5 84.18(13) . . ?
O6 Fe2 Fe5 37.41(14) . . ?
O12 Fe2 Fe5 44.13(12) . . ?
Cl4 Fe2 Fe5 135.58(8) . . ?
Fe1 Fe2 Fe5 89.51(4) . . ?
Fe6 Fe2 Fe5 59.57(4) . . ?
Fe3 Fe2 Fe5 59.51(3) 1_454 . ?
O1 Fe3 O7 163.3(2) . 1_656 ?
O1 Fe3 O10 88.4(2) . 1_656 ?
O7 Fe3 O10 87.5(2) 1_656 1_656 ?
O1 Fe3 O3 89.3(2) . . ?
O7 Fe3 O3 90.2(2) 1_656 . ?
O10 Fe3 O3 164.4(2) 1_656 . ?
O1 Fe3 O12 81.9(2) . 1_656 ?
O7 Fe3 O12 81.5(2) 1_656 1_656 ?
O10 Fe3 O12 82.59(19) 1_656 1_656 ?
O3 Fe3 O12 81.80(19) . 1_656 ?
O1 Fe3 Cl8 98.11(17) . . ?
O7 Fe3 Cl8 98.50(17) 1_656 . ?
O10 Fe3 Cl8 98.45(16) 1_656 . ?
O3 Fe3 Cl8 97.16(16) . . ?
O12 Fe3 Cl8 178.96(14) 1_656 . ?
O1 Fe3 Fe5 84.29(15) . 1_656 ?
O7 Fe3 Fe5 85.32(15) 1_656 1_656 ?
O10 Fe3 Fe5 127.24(15) 1_656 1_656 ?
O3 Fe3 Fe5 37.16(15) . 1_656 ?
O12 Fe3 Fe5 44.65(12) 1_656 1_656 ?
Cl8 Fe3 Fe5 134.31(8) . 1_656 ?
O1 Fe3 Fe1 83.83(15) . 1_656 ?
O7 Fe3 Fe1 83.18(15) 1_656 1_656 ?
O10 Fe3 Fe1 37.09(14) 1_656 1_656 ?
O3 Fe3 Fe1 127.31(16) . 1_656 ?
O12 Fe3 Fe1 45.50(12) 1_656 1_656 ?
Cl8 Fe3 Fe1 135.54(8) . 1_656 ?
Fe5 Fe3 Fe1 90.15(4) 1_656 1_656 ?
O1 Fe3 Fe2 126.87(16) . 1_656 ?
O7 Fe3 Fe2 36.55(15) 1_656 1_656 ?
O10 Fe3 Fe2 84.34(13) 1_656 1_656 ?
O3 Fe3 Fe2 84.69(16) . 1_656 ?
O12 Fe3 Fe2 44.93(14) 1_656 1_656 ?
Cl8 Fe3 Fe2 135.02(9) . 1_656 ?
Fe5 Fe3 Fe2 60.43(4) 1_656 1_656 ?
Fe1 Fe3 Fe2 60.01(4) 1_656 1_656 ?
O1 Fe3 Fe4 36.09(15) . . ?
O7 Fe3 Fe4 127.29(15) 1_656 . ?
O10 Fe3 Fe4 84.03(15) 1_656 . ?
O3 Fe3 Fe4 85.05(18) . . ?
O12 Fe3 Fe4 45.86(14) 1_656 . ?
Cl8 Fe3 Fe4 134.20(9) . . ?
Fe5 Fe3 Fe4 60.63(4) 1_656 . ?
Fe1 Fe3 Fe4 60.01(4) 1_656 . ?
Fe2 Fe3 Fe4 90.78(4) 1_656 . ?
O1 Fe4 O4 90.9(2) . 4_567 ?
O1 Fe4 O13 161.2(2) . 4_567 ?
O4 Fe4 O13 86.7(2) 4_567 4_567 ?
O1 Fe4 O2 87.2(2) . . ?
O4 Fe4 O2 162.7(2) 4_567 . ?
O13 Fe4 O2 89.6(2) 4_567 . ?
O1 Fe4 Cl5 99.92(19) . . ?
O4 Fe4 Cl5 97.94(17) 4_567 . ?
O13 Fe4 Cl5 98.85(17) 4_567 . ?
O2 Fe4 Cl5 99.36(19) . . ?
O1 Fe4 O12 79.4(2) . 1_656 ?
O4 Fe4 O12 82.17(19) 4_567 1_656 ?
O13 Fe4 O12 81.82(19) 4_567 1_656 ?
O2 Fe4 O12 80.5(2) . 1_656 ?
Cl5 Fe4 O12 179.33(15) . 1_656 ?
O1 Fe4 Fe1 83.14(16) . 1_656 ?
O4 Fe4 Fe1 36.87(15) 4_567 1_656 ?
O13 Fe4 Fe1 83.81(14) 4_567 1_656 ?
O2 Fe4 Fe1 125.87(18) . 1_656 ?
Cl5 Fe4 Fe1 134.76(8) . 1_656 ?
O12 Fe4 Fe1 45.33(11) 1_656 1_656 ?
O1 Fe4 Fe3 35.46(18) . . ?
O4 Fe4 Fe3 85.67(16) 4_567 . ?
O13 Fe4 Fe3 125.78(16) 4_567 . ?
O2 Fe4 Fe3 82.83(17) . . ?
Cl5 Fe4 Fe3 135.37(8) . . ?
O12 Fe4 Fe3 43.96(12) 1_656 . ?
Fe1 Fe4 Fe3 59.73(4) 1_656 . ?
O1 Fe4 Fe6 124.56(18) . 1_656 ?
O4 Fe4 Fe6 82.65(15) 4_567 1_656 ?
O13 Fe4 Fe6 36.68(15) 4_567 1_656 ?
O2 Fe4 Fe6 84.24(18) . 1_656 ?
Cl5 Fe4 Fe6 135.52(9) . 1_656 ?
O12 Fe4 Fe6 45.14(12) 1_656 1_656 ?
Fe1 Fe4 Fe6 59.71(3) 1_656 1_656 ?
Fe3 Fe4 Fe6 89.10(5) . 1_656 ?
O1 Fe4 Fe5 82.70(16) . 1_656 ?
O4 Fe4 Fe5 126.03(16) 4_567 1_656 ?
O13 Fe4 Fe5 83.70(14) 4_567 1_656 ?
O2 Fe4 Fe5 36.64(18) . 1_656 ?
Cl5 Fe4 Fe5 135.99(8) . 1_656 ?
O12 Fe4 Fe5 43.93(11) 1_656 1_656 ?
Fe1 Fe4 Fe5 89.24(4) 1_656 1_656 ?
Fe3 Fe4 Fe5 59.33(4) . 1_656 ?
Fe6 Fe4 Fe5 59.31(4) 1_656 1_656 ?
O11 Fe5 O3 164.5(2) . 1_454 ?
O11 Fe5 O2 90.2(2) . 1_454 ?
O3 Fe5 O2 88.1(2) 1_454 1_454 ?
O11 Fe5 O6 88.3(2) . . ?
O3 Fe5 O6 89.4(2) 1_454 . ?
O2 Fe5 O6 165.4(2) 1_454 . ?
O11 Fe5 O12 82.63(19) . . ?
O3 Fe5 O12 81.83(19) 1_454 . ?
O2 Fe5 O12 82.9(2) 1_454 . ?
O6 Fe5 O12 82.47(19) . . ?
O11 Fe5 Cl6 98.08(16) . . ?
O3 Fe5 Cl6 97.45(16) 1_454 . ?
O2 Fe5 Cl6 97.21(17) 1_454 . ?
O6 Fe5 Cl6 97.36(16) . . ?
O12 Fe5 Cl6 179.26(15) . . ?
O11 Fe5 Fe3 126.99(15) . 1_454 ?
O3 Fe5 Fe3 37.48(15) 1_454 1_454 ?
O2 Fe5 Fe3 84.00(16) 1_454 1_454 ?
O6 Fe5 Fe3 85.31(13) . 1_454 ?
O12 Fe5 Fe3 44.35(12) . 1_454 ?
Cl6 Fe5 Fe3 134.93(8) . 1_454 ?
O11 Fe5 Fe6 36.98(15) . . ?
O3 Fe5 Fe6 127.48(15) 1_454 . ?
O2 Fe5 Fe6 85.58(16) 1_454 . ?
O6 Fe5 Fe6 84.53(16) . . ?
O12 Fe5 Fe6 45.65(12) . . ?
Cl6 Fe5 Fe6 135.07(8) . . ?
Fe3 Fe5 Fe6 90.00(4) 1_454 . ?
O11 Fe5 Fe2 84.23(16) . . ?
O3 Fe5 Fe2 84.60(17) 1_454 . ?
O2 Fe5 Fe2 127.67(16) 1_454 . ?
O6 Fe5 Fe2 37.74(14) . . ?
O12 Fe5 Fe2 44.73(13) . . ?
Cl6 Fe5 Fe2 135.10(9) . . ?
Fe3 Fe5 Fe2 60.07(4) 1_454 . ?
Fe6 Fe5 Fe2 60.01(4) . . ?
O11 Fe5 Fe4 84.52(15) . 1_454 ?
O3 Fe5 Fe4 84.76(17) 1_454 1_454 ?
O2 Fe5 Fe4 37.46(15) 1_454 1_454 ?
O6 Fe5 Fe4 127.97(14) . 1_454 ?
O12 Fe5 Fe4 45.51(13) . 1_454 ?
Cl6 Fe5 Fe4 134.67(9) . 1_454 ?
Fe3 Fe5 Fe4 60.04(4) 1_454 1_454 ?
Fe6 Fe5 Fe4 60.16(4) . 1_454 ?
Fe2 Fe5 Fe4 90.23(4) . 1_454 ?
O13 Fe6 O11 89.6(2) 4_466 . ?
O13 Fe6 O8 88.7(2) 4_466 4_466 ?
O11 Fe6 O8 164.1(2) . 4_466 ?
O13 Fe6 O5 165.3(2) 4_466 . ?
O11 Fe6 O5 88.9(2) . . ?
O8 Fe6 O5 88.8(2) 4_466 . ?
O13 Fe6 O12 83.0(2) 4_466 . ?
O11 Fe6 O12 81.18(18) . . ?
O8 Fe6 O12 82.93(18) 4_466 . ?
O5 Fe6 O12 82.32(19) . . ?
O13 Fe6 Cl7 97.08(18) 4_466 . ?
O11 Fe6 Cl7 98.07(16) . . ?
O8 Fe6 Cl7 97.82(16) 4_466 . ?
O5 Fe6 Cl7 97.64(15) . . ?
O12 Fe6 Cl7 179.25(14) . . ?
O13 Fe6 Fe5 85.17(14) 4_466 . ?
O11 Fe6 Fe5 36.56(14) . . ?
O8 Fe6 Fe5 127.55(15) 4_466 . ?
O5 Fe6 Fe5 84.88(13) . . ?
O12 Fe6 Fe5 44.62(11) . . ?
Cl7 Fe6 Fe5 134.63(7) . . ?
O13 Fe6 Fe1 84.38(16) 4_466 . ?
O11 Fe6 Fe1 126.63(15) . . ?
O8 Fe6 Fe1 37.48(14) 4_466 . ?
O5 Fe6 Fe1 84.80(13) . . ?
O12 Fe6 Fe1 45.45(11) . . ?
Cl7 Fe6 Fe1 135.30(7) . . ?
Fe5 Fe6 Fe1 90.07(4) . . ?
O13 Fe6 Fe2 127.92(17) 4_466 . ?
O11 Fe6 Fe2 84.29(16) . . ?
O8 Fe6 Fe2 84.35(16) 4_466 . ?
O5 Fe6 Fe2 37.36(13) . . ?
O12 Fe6 Fe2 44.97(13) . . ?
Cl7 Fe6 Fe2 134.99(8) . . ?
Fe5 Fe6 Fe2 60.42(4) . . ?
Fe1 Fe6 Fe2 60.01(4) . . ?
O13 Fe6 Fe4 37.24(17) 4_466 1_454 ?
O11 Fe6 Fe4 84.55(14) . 1_454 ?
O8 Fe6 Fe4 84.52(14) 4_466 1_454 ?
O5 Fe6 Fe4 128.04(14) . 1_454 ?
O12 Fe6 Fe4 45.72(13) . 1_454 ?
Cl7 Fe6 Fe4 134.32(9) . 1_454 ?
Fe5 Fe6 Fe4 60.53(4) . 1_454 ?
Fe1 Fe6 Fe4 59.91(4) . 1_454 ?
Fe2 Fe6 Fe4 90.68(4) . 1_454 ?
C25 O1 Fe3 118.2(5) . . ?
C25 O1 Fe4 115.1(5) . . ?
Fe3 O1 Fe4 108.5(3) . . ?
C26 O2 Fe5 118.9(6) . 1_656 ?
C26 O2 Fe4 116.3(5) . . ?
Fe5 O2 Fe4 105.9(3) 1_656 . ?
C24 O3 Fe5 118.1(5) . 1_656 ?
C24 O3 Fe3 116.3(5) . . ?
Fe5 O3 Fe3 105.4(2) 1_656 . ?
C8 O4 Fe1 117.2(4) . 4_665 ?
C8 O4 Fe4 119.6(5) . 4_564 ?
Fe1 O4 Fe4 106.1(2) 4_665 4_564 ?
C16 O5 Fe2 118.6(4) . . ?
C16 O5 Fe6 116.8(5) . . ?
Fe2 O5 Fe6 105.2(2) . . ?
C17 O6 Fe5 118.4(5) . . ?
C17 O6 Fe2 116.6(5) . . ?
Fe5 O6 Fe2 104.9(2) . . ?
C31 O7 Fe3 119.9(5) . 1_454 ?
C31 O7 Fe2 117.8(4) . . ?
Fe3 O7 Fe2 107.5(3) 1_454 . ?
C7 O8 Fe6 115.7(5) . 4_665 ?
C7 O8 Fe1 120.1(5) . 4_665 ?
Fe6 O8 Fe1 105.0(2) 4_665 4_665 ?
C32 O9 Fe2 118.8(5) . . ?
C32 O9 Fe1 119.2(4) . . ?
Fe2 O9 Fe1 105.2(2) . . ?
C33 O10 Fe1 118.0(4) . . ?
C33 O10 Fe3 117.4(4) . 1_454 ?
Fe1 O10 Fe3 105.7(2) . 1_454 ?
C15 O11 Fe5 118.8(5) . . ?
C15 O11 Fe6 115.5(5) . . ?
Fe5 O11 Fe6 106.5(2) . . ?
Fe3 O12 Fe5 91.00(17) 1_454 . ?
Fe3 O12 Fe2 91.03(19) 1_454 . ?
Fe5 O12 Fe2 91.14(19) . . ?
Fe3 O12 Fe1 90.25(17) 1_454 . ?
Fe5 O12 Fe1 178.5(3) . . ?
Fe2 O12 Fe1 89.59(16) . . ?
Fe3 O12 Fe6 179.0(3) 1_454 . ?
Fe5 O12 Fe6 89.73(17) . . ?
Fe2 O12 Fe6 89.64(18) . . ?
Fe1 O12 Fe6 89.02(17) . . ?
Fe3 O12 Fe4 90.18(18) 1_454 1_454 ?
Fe5 O12 Fe4 90.56(16) . 1_454 ?
Fe2 O12 Fe4 177.9(2) . 1_454 ?
Fe1 O12 Fe4 88.69(18) . 1_454 ?
Fe6 O12 Fe4 89.13(18) . 1_454 ?
C9 O13 Fe6 115.9(5) . 4_665 ?
C9 O13 Fe4 117.3(5) . 4_564 ?
Fe6 O13 Fe4 106.1(3) 4_665 4_564 ?
C35 O14 Fe7 126.9(7) . . ?
C37 O15 Fe7 125.3(8) . . ?
C38 N1 C19 118.6(8) . . ?
C38 N1 Cu1 124.4(7) . . ?
C19 N1 Cu1 116.5(6) . . ?
C12 N2 C13 113.9(8) . . ?
C12 N2 Cu1 129.0(8) . . ?
C13 N2 Cu1 117.0(8) . . ?
C4 N3 C5 116.5(11) . . ?
C4 N3 Fe7 122.1(8) . . ?
C5 N3 Fe7 121.3(9) . . ?
C34 N4 C39 114.5(9) . . ?
C34 N4 Fe7 120.0(8) . . ?
C39 N4 Fe7 125.0(7) . . ?
C37 N5 C40 121.1(11) . . ?
C37 N5 H5B 119.9 . . ?
C40 N5 H5B 119.0 . . ?
C35 N6 C36 121.3(10) . . ?
C35 N6 H6A 118.9 . . ?
C36 N6 H6A 119.8 . . ?
C2 C1 C4 119.4(10) . . ?
C2 C1 H1A 120.3 . . ?
C4 C1 H1A 120.3 . . ?
C1 C2 C3 114.6(9) . . ?
C1 C2 C6 126.4(9) . . ?
C3 C2 C6 118.5(9) . . ?
C2 C3 C5 119.5(11) . . ?
C2 C3 H3A 120.3 . . ?
C5 C3 H3A 120.3 . . ?
N3 C4 C1 124.9(11) . . ?
N3 C4 H4A 117.6 . . ?
C1 C4 H4A 117.6 . . ?
N3 C5 C3 125.0(13) . . ?
N3 C5 H5A 117.5 . . ?
C3 C5 H5A 117.5 . . ?
C2 C6 C9 110.6(8) . . ?
C2 C6 C8 107.4(7) . . ?
C9 C6 C8 112.5(7) . . ?
C2 C6 C7 102.7(6) . . ?
C9 C6 C7 110.6(7) . . ?
C8 C6 C7 112.5(7) . . ?
O8 C7 C6 110.9(6) . . ?
O8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
O8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O4 C8 C6 111.7(6) . . ?
O4 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
O4 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
O13 C9 C6 115.3(8) . . ?
O13 C9 H9A 108.5 . . ?
C6 C9 H9A 108.5 . . ?
O13 C9 H9B 108.5 . . ?
C6 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C14 C10 C11 117.1(9) . . ?
C14 C10 C18 121.6(10) . . ?
C11 C10 C18 121.3(8) . . ?
C10 C11 C12 118.9(10) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
N2 C12 C11 125.0(10) . . ?
N2 C12 H12A 117.5 . . ?
C11 C12 H12A 117.5 . . ?
N2 C13 C14 125.2(10) . . ?
N2 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C10 C14 C13 119.0(11) . . ?
C10 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
O11 C15 C18 113.7(7) . . ?
O11 C15 H15A 108.8 . . ?
C18 C15 H15A 108.8 . . ?
O11 C15 H15B 108.8 . . ?
C18 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
O5 C16 C18 111.4(6) . . ?
O5 C16 H16A 109.3 . . ?
C18 C16 H16A 109.3 . . ?
O5 C16 H16B 109.3 . . ?
C18 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O6 C17 C18 112.4(7) . . ?
O6 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
O6 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C15 C18 C17 113.3(8) . . ?
C15 C18 C10 105.6(8) . . ?
C17 C18 C10 111.5(8) . . ?
C15 C18 C16 111.2(8) . . ?
C17 C18 C16 110.9(8) . . ?
C10 C18 C16 103.9(7) . . ?
C20 C19 N1 123.7(9) . . ?
C20 C19 H19A 118.1 . . ?
N1 C19 H19A 118.1 . . ?
C19 C20 C21 119.3(9) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 115.9(8) . . ?
C20 C21 C23 121.8(8) . . ?
C22 C21 C23 122.2(8) . . ?
C21 C22 C38 123.2(10) . . ?
C21 C22 H22A 118.4 . . ?
C38 C22 H22A 118.4 . . ?
C26 C23 C25 113.0(8) . . ?
C26 C23 C21 112.1(7) . . ?
C25 C23 C21 104.5(7) . . ?
C26 C23 C24 111.4(7) . . ?
C25 C23 C24 110.7(7) . . ?
C21 C23 C24 104.7(7) . . ?
O3 C24 C23 114.1(7) . . ?
O3 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
O3 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O1 C25 C23 111.1(7) . . ?
O1 C25 H25A 109.4 . . ?
C23 C25 H25A 109.4 . . ?
O1 C25 H25B 109.4 . . ?
C23 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O2 C26 C23 112.5(7) . . ?
O2 C26 H26A 109.1 . . ?
C23 C26 H26A 109.1 . . ?
O2 C26 H26B 109.1 . . ?
C23 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C30 C27 C29 116.6(9) . . ?
C30 C27 C28 122.1(9) . . ?
C29 C27 C28 121.3(8) . . ?
C27 C28 C31 111.4(7) . . ?
C27 C28 C33 102.1(6) . . ?
C31 C28 C33 111.9(6) . . ?
C27 C28 C32 113.0(7) . . ?
C31 C28 C32 108.7(6) . . ?
C33 C28 C32 109.6(6) . . ?
C27 C29 C34 119.9(10) . . ?
C27 C29 H29A 120.1 . . ?
C34 C29 H29A 120.1 . . ?
C27 C30 C39 121.4(12) . . ?
C27 C30 H30A 119.3 . . ?
C39 C30 H30A 119.3 . . ?
O7 C31 C28 111.4(6) . . ?
O7 C31 H31A 109.4 . . ?
C28 C31 H31A 109.4 . . ?
O7 C31 H31B 109.4 . . ?
C28 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O9 C32 C28 112.2(6) . . ?
O9 C32 H32A 109.2 . . ?
C28 C32 H32A 109.2 . . ?
O9 C32 H32B 109.2 . . ?
C28 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O10 C33 C28 113.8(6) . . ?
O10 C33 H33A 108.8 . . ?
C28 C33 H33A 108.8 . . ?
O10 C33 H33B 108.8 . . ?
C28 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N4 C34 C29 124.6(11) . . ?
N4 C34 H34A 117.7 . . ?
C29 C34 H34A 117.7 . . ?
O14 C35 N6 122.3(11) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 N5 121.9(11) . . ?
N1 C38 C22 118.5(10) . . ?
N1 C38 H38A 120.8 . . ?
C22 C38 H38A 120.8 . . ?
N4 C39 C30 122.3(10) . . ?
N4 C39 H39A 118.9 . . ?
C30 C39 H39A 118.9 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         1.618
_refine_diff_density_min         -2.773
_refine_diff_density_rms         0.154

_shelxl_version_number           2014-3

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.360 -0.008 0.226 5573.9 -107.1
_platon_squeeze_details          
; ?
;

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1915565'
loop_
_audit_author_name
_audit_author_address
'LiDan Lin'
;FuZhou University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C320 H384 Cl48 Cu0 Fe56 N48 O120'
_chemical_formula_weight         11651.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

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

_cell_length_a                   22.375(2)
_cell_length_b                   23.965(2)
_cell_length_c                   27.502(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14747(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             5871
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33142
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6522
_reflns_number_gt                5736
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+100.8839P] 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         6522
_refine_ls_number_parameters     337
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.016
_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 0.35155(2) 0.00668(2) 0.18261(2) 0.01702(13) Uani 1 1 d . . . . .
Fe2 Fe 0.24341(2) 0.09424(2) 0.18372(2) 0.01705(13) Uani 1 1 d . . . . .
Fe3 Fe 0.2500 0.0000 0.10198(2) 0.01619(16) Uani 1 2 d S T P . .
Fe4 Fe 0.2500 0.0000 0.26431(2) 0.01675(16) Uani 1 2 d S T P . .
Fe5 Fe 0.5000 0.2500 -0.06771(2) 0.01358(15) Uani 1 2 d S T P . .
Cl1 Cl 0.45274(4) 0.01289(4) 0.18169(3) 0.0316(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23292(5) 0.18904(4) 0.18341(3) 0.0328(2) Uani 1 1 d . . . . .
Cl3 Cl 0.2500 0.0000 0.34676(4) 0.0339(3) Uani 1 2 d S T P . .
Cl4 Cl 0.2500 0.0000 0.01884(4) 0.0311(3) Uani 1 2 d S T P . .
C1 C 0.36853(15) 0.04761(13) 0.08246(11) 0.0201(7) Uani 1 1 d . . . . .
H1A H 0.3616 0.0399 0.0483 0.024 Uiso 1 1 calc R U . . .
H1B H 0.4111 0.0443 0.0884 0.024 Uiso 1 1 calc R U . . .
C2 C 0.37533(15) -0.03174(14) 0.28251(12) 0.0216(7) Uani 1 1 d . . . . .
H2A H 0.3676 -0.0250 0.3167 0.026 Uiso 1 1 calc R U . . .
H2B H 0.4169 -0.0229 0.2763 0.026 Uiso 1 1 calc R U . . .
C3 C 0.28235(15) 0.11697(14) 0.08309(12) 0.0206(7) Uani 1 1 d . . . . .
H3A H 0.2724 0.1558 0.0890 0.025 Uiso 1 1 calc R U . . .
H3B H 0.2749 0.1093 0.0490 0.025 Uiso 1 1 calc R U . . .
C4 C 0.34888(15) 0.10818(14) 0.09352(12) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.36362(16) 0.12340(14) 0.14649(12) 0.0218(7) Uani 1 1 d . . . . .
H5A H 0.4063 0.1196 0.1516 0.026 Uiso 1 1 calc R U . . .
H5B H 0.3531 0.1621 0.1521 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6008(4) 0.0853(3) -0.0374(3) 0.113(3) Uani 1 1 d . U . . .
H6A H 0.6200 0.0495 -0.0356 0.169 Uiso 1 1 calc R U . . .
H6B H 0.6059 0.1046 -0.0071 0.169 Uiso 1 1 calc R U . . .
H6C H 0.5589 0.0802 -0.0436 0.169 Uiso 1 1 calc R U . . .
C7 C 0.29978(15) -0.11118(14) 0.28298(11) 0.0213(7) Uani 1 1 d . . . . .
H7A H 0.2955 -0.1509 0.2772 0.026 Uiso 1 1 calc R U . . .
H7B H 0.2921 -0.1044 0.3172 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6091(2) 0.1660(2) -0.08538(16) 0.0448(11) Uani 1 1 d . . . . .
C9 C 0.42924(18) -0.21987(15) 0.33745(13) 0.0299(8) Uani 1 1 d . . . . .
H9A H 0.4269 -0.2585 0.3348 0.036 Uiso 1 1 calc R U . . .
C10 C 0.36462(15) -0.09393(13) 0.27137(11) 0.0191(7) Uani 1 1 d . . . . .
C11 C 0.3935(2) 0.2019(2) -0.01232(16) 0.0502(12) Uani 1 1 d . . . . .
H11A H 0.3745 0.2205 -0.0377 0.060 Uiso 1 1 calc R U . . .
C12 C 0.38543(16) 0.14464(14) 0.05882(12) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.35857(19) 0.1742(2) 0.02117(17) 0.0493(12) Uani 1 1 d . . . . .
H13A H 0.3171 0.1753 0.0186 0.059 Uiso 1 1 calc R U . . .
C14 C 0.47800(17) 0.17734(18) 0.02615(15) 0.0369(9) Uani 1 1 d . . . . .
H14A H 0.5194 0.1784 0.0287 0.044 Uiso 1 1 calc R U . . .
C15 C 0.44675(18) 0.14838(19) 0.06112(15) 0.0382(10) Uani 1 1 d . . . . .
H15A H 0.4672 0.1312 0.0865 0.046 Uiso 1 1 calc R U . . .
C16 C 0.46509(17) -0.14302(15) 0.37502(14) 0.0311(8) Uani 1 1 d . . . . .
H16A H 0.4877 -0.1271 0.3997 0.037 Uiso 1 1 calc R U . . .
C17 C 0.40025(18) -0.18786(15) 0.30299(13) 0.0289(8) Uani 1 1 d . . . . .
H17A H 0.3787 -0.2051 0.2783 0.035 Uiso 1 1 calc R U . . .
C18 C 0.40311(15) -0.13010(14) 0.30500(11) 0.0213(7) Uani 1 1 d . . . . .
C19 C 0.43877(17) -0.10806(15) 0.34165(14) 0.0302(8) Uani 1 1 d . . . . .
H19A H 0.4448 -0.0697 0.3436 0.036 Uiso 1 1 calc R U . . .
C20 C 0.38142(16) -0.10663(14) 0.21802(11) 0.0222(7) Uani 1 1 d . . . . .
H20A H 0.4229 -0.0966 0.2127 0.027 Uiso 1 1 calc R U . . .
H20B H 0.3774 -0.1464 0.2122 0.027 Uiso 1 1 calc R U . . .
O1 O 0.33253(10) 0.08885(9) 0.18142(7) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.34464(10) -0.07694(9) 0.18414(7) 0.0174(5) Uani 1 1 d . . . . .
O3 O 0.25612(10) -0.08198(9) 0.25477(8) 0.0177(5) Uani 1 1 d . . . . .
O4 O 0.33792(10) 0.00665(9) 0.11090(7) 0.0165(5) Uani 1 1 d . . . . .
O5 O 0.24386(9) 0.08240(9) 0.11202(7) 0.0158(5) Uani 1 1 d . . . . .
O6 O 0.57064(11) 0.19256(10) -0.06548(8) 0.0252(5) Uani 1 1 d . . . . .
O7 O 0.2500 0.0000 0.18305(10) 0.0140(6) Uani 1 2 d S T P . .
O8 O 0.33832(10) 0.00446(9) 0.25400(8) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.45302(12) 0.20355(11) -0.01048(10) 0.0206(6) Uani 1 1 d . . . . .
N3 N 0.46009(13) -0.19863(11) 0.37401(9) 0.0201(6) Uani 1 1 d . . . . .
N5 N 0.62592(17) 0.11619(16) -0.07449(13) 0.0460(9) Uani 1 1 d . . . . .
H5C H 0.6543 0.1014 -0.0912 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O8 1.986(2) . ?
Fe1 O4 1.995(2) . ?
Fe1 O2 2.010(2) . ?
Fe1 O1 2.015(2) . ?
Fe1 Cl1 2.2691(10) . ?
Fe1 O7 2.2779(5) . ?
Fe1 Fe3 3.1790(7) . ?
Fe1 Fe4 3.1997(7) . ?
Fe1 Fe2 3.2030(7) . ?
Fe1 Fe2 3.2194(7) 6_545 ?
Fe2 O3 1.976(2) 6_545 ?
Fe2 O5 1.992(2) . ?
Fe2 O1 1.999(2) . ?
Fe2 O2 2.013(2) 6_545 ?
Fe2 O7 2.2632(5) . ?
Fe2 Cl2 2.2840(10) . ?
Fe2 Fe4 3.1678(7) . ?
Fe2 Fe3 3.1899(7) . ?
Fe2 Fe1 3.2193(7) 6_545 ?
Fe3 O4 1.989(2) 6_545 ?
Fe3 O4 1.989(2) . ?
Fe3 O5 1.999(2) . ?
Fe3 O5 1.999(2) 6_545 ?
Fe3 O7 2.230(3) . ?
Fe3 Cl4 2.2865(14) . ?
Fe3 Fe1 3.1790(7) 6_545 ?
Fe3 Fe2 3.1900(7) 6_545 ?
Fe4 O3 1.987(2) 6_545 ?
Fe4 O3 1.987(2) . ?
Fe4 O8 1.999(2) . ?
Fe4 O8 1.999(2) 6_545 ?
Fe4 O7 2.235(3) . ?
Fe4 Cl3 2.2675(14) . ?
Fe4 Fe2 3.1678(7) 6_545 ?
Fe4 Fe1 3.1997(7) 6_545 ?
Fe5 O6 2.097(2) . ?
Fe5 O6 2.097(2) 2_655 ?
Fe5 N2 2.196(3) 2_655 ?
Fe5 N2 2.196(3) . ?
Fe5 N3 2.210(3) 12 ?
Fe5 N3 2.210(3) 11_665 ?
C1 O4 1.430(4) . ?
C1 C4 1.547(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O8 1.433(4) . ?
C2 C10 1.540(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O5 1.436(4) . ?
C3 C4 1.531(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C12 1.531(5) . ?
C4 C5 1.537(5) . ?
C5 O1 1.447(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N5 1.382(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O3 1.430(4) . ?
C7 C10 1.542(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O6 1.203(5) . ?
C8 N5 1.286(6) . ?
C9 N3 1.322(5) . ?
C9 C17 1.381(5) . ?
C9 H9A 0.9300 . ?
C10 C18 1.532(4) . ?
C10 C20 1.545(4) . ?
C11 N2 1.333(5) . ?
C11 C13 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C15 1.376(5) . ?
C12 C13 1.391(5) . ?
C13 H13A 0.9300 . ?
C14 N2 1.312(5) . ?
C14 C15 1.377(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N3 1.338(5) . ?
C16 C19 1.375(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(5) . ?
C19 H19A 0.9300 . ?
C20 O2 1.432(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O2 Fe2 2.013(2) 6_545 ?
O3 Fe2 1.976(2) 6_545 ?
O7 Fe2 2.2633(5) 6_545 ?
O7 Fe1 2.2779(5) 6_545 ?
N3 Fe5 2.209(3) 11_656 ?
N5 H5C 0.8600 . ?

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
O8 Fe1 O4 162.57(9) . . ?
O8 Fe1 O2 86.63(9) . . ?
O4 Fe1 O2 90.49(9) . . ?
O8 Fe1 O1 90.61(9) . . ?
O4 Fe1 O1 87.26(9) . . ?
O2 Fe1 O1 163.39(9) . . ?
O8 Fe1 Cl1 99.29(7) . . ?
O4 Fe1 Cl1 98.14(7) . . ?
O2 Fe1 Cl1 98.18(7) . . ?
O1 Fe1 Cl1 98.43(7) . . ?
O8 Fe1 O7 81.04(10) . . ?
O4 Fe1 O7 81.53(10) . . ?
O2 Fe1 O7 81.56(6) . . ?
O1 Fe1 O7 81.84(6) . . ?
Cl1 Fe1 O7 179.57(7) . . ?
O8 Fe1 Fe3 125.56(7) . . ?
O4 Fe1 Fe3 37.00(6) . . ?
O2 Fe1 Fe3 84.81(6) . . ?
O1 Fe1 Fe3 83.51(6) . . ?
Cl1 Fe1 Fe3 135.13(3) . . ?
O7 Fe1 Fe3 44.53(7) . . ?
O8 Fe1 Fe4 36.74(6) . . ?
O4 Fe1 Fe4 125.84(7) . . ?
O2 Fe1 Fe4 83.16(6) . . ?
O1 Fe1 Fe4 84.85(6) . . ?
Cl1 Fe1 Fe4 136.03(3) . . ?
O7 Fe1 Fe4 44.31(7) . . ?
Fe3 Fe1 Fe4 88.840(18) . . ?
O8 Fe1 Fe2 84.00(6) . . ?
O4 Fe1 Fe2 83.93(6) . . ?
O2 Fe1 Fe2 126.49(7) . . ?
O1 Fe1 Fe2 36.90(6) . . ?
Cl1 Fe1 Fe2 135.31(3) . . ?
O7 Fe1 Fe2 44.958(12) . . ?
Fe3 Fe1 Fe2 59.977(13) . . ?
Fe4 Fe1 Fe2 59.307(13) . . ?
O8 Fe1 Fe2 82.65(7) . 6_545 ?
O4 Fe1 Fe2 84.74(6) . 6_545 ?
O2 Fe1 Fe2 36.89(6) . 6_545 ?
O1 Fe1 Fe2 126.50(7) . 6_545 ?
Cl1 Fe1 Fe2 135.06(3) . 6_545 ?
O7 Fe1 Fe2 44.669(12) . 6_545 ?
Fe3 Fe1 Fe2 59.807(13) . 6_545 ?
Fe4 Fe1 Fe2 59.139(13) . 6_545 ?
Fe2 Fe1 Fe2 89.624(18) . 6_545 ?
O3 Fe2 O5 163.26(9) 6_545 . ?
O3 Fe2 O1 90.93(9) 6_545 . ?
O5 Fe2 O1 87.39(9) . . ?
O3 Fe2 O2 88.23(9) 6_545 6_545 ?
O5 Fe2 O2 88.93(9) . 6_545 ?
O1 Fe2 O2 164.35(9) . 6_545 ?
O3 Fe2 O7 81.92(10) 6_545 . ?
O5 Fe2 O7 81.35(10) . . ?
O1 Fe2 O7 82.55(6) . . ?
O2 Fe2 O7 81.86(6) 6_545 . ?
O3 Fe2 Cl2 98.75(7) 6_545 . ?
O5 Fe2 Cl2 97.96(7) . . ?
O1 Fe2 Cl2 99.59(7) . . ?
O2 Fe2 Cl2 95.98(7) 6_545 . ?
O7 Fe2 Cl2 177.73(4) . . ?
O3 Fe2 Fe4 37.05(6) 6_545 . ?
O5 Fe2 Fe4 126.22(7) . . ?
O1 Fe2 Fe4 85.96(6) . . ?
O2 Fe2 Fe4 83.96(6) 6_545 . ?
O7 Fe2 Fe4 44.87(7) . . ?
Cl2 Fe2 Fe4 135.77(3) . . ?
O3 Fe2 Fe3 126.26(7) 6_545 . ?
O5 Fe2 Fe3 37.01(6) . . ?
O1 Fe2 Fe3 83.45(6) . . ?
O2 Fe2 Fe3 84.46(6) 6_545 . ?
O7 Fe2 Fe3 44.34(7) . . ?
Cl2 Fe2 Fe3 134.94(3) . . ?
Fe4 Fe2 Fe3 89.211(18) . . ?
O3 Fe2 Fe1 84.72(6) 6_545 . ?
O5 Fe2 Fe1 83.88(6) . . ?
O1 Fe2 Fe1 37.24(6) . . ?
O2 Fe2 Fe1 127.19(6) 6_545 . ?
O7 Fe2 Fe1 45.330(12) . . ?
Cl2 Fe2 Fe1 136.82(3) . . ?
Fe4 Fe2 Fe1 60.295(13) . . ?
Fe3 Fe2 Fe1 59.637(13) . . ?
O3 Fe2 Fe1 84.33(7) 6_545 6_545 ?
O5 Fe2 Fe1 83.52(6) . 6_545 ?
O1 Fe2 Fe1 127.55(7) . 6_545 ?
O2 Fe2 Fe1 36.83(6) 6_545 6_545 ?
O7 Fe2 Fe1 45.039(12) . 6_545 ?
Cl2 Fe2 Fe1 132.79(3) . 6_545 ?
Fe4 Fe2 Fe1 60.122(13) . 6_545 ?
Fe3 Fe2 Fe1 59.470(13) . 6_545 ?
Fe1 Fe2 Fe1 90.368(18) . 6_545 ?
O4 Fe3 O4 165.82(12) 6_545 . ?
O4 Fe3 O5 89.66(8) 6_545 . ?
O4 Fe3 O5 88.38(9) . . ?
O4 Fe3 O5 88.38(9) 6_545 6_545 ?
O4 Fe3 O5 89.66(8) . 6_545 ?
O5 Fe3 O5 164.11(12) . 6_545 ?
O4 Fe3 O7 82.91(6) 6_545 . ?
O4 Fe3 O7 82.91(6) . . ?
O5 Fe3 O7 82.06(6) . . ?
O5 Fe3 O7 82.06(6) 6_545 . ?
O4 Fe3 Cl4 97.09(6) 6_545 . ?
O4 Fe3 Cl4 97.09(6) . . ?
O5 Fe3 Cl4 97.94(6) . . ?
O5 Fe3 Cl4 97.94(6) 6_545 . ?
O7 Fe3 Cl4 180.0 . . ?
O4 Fe3 Fe1 128.68(7) 6_545 . ?
O4 Fe3 Fe1 37.14(6) . . ?
O5 Fe3 Fe1 84.43(6) . . ?
O5 Fe3 Fe1 84.51(6) 6_545 . ?
O7 Fe3 Fe1 45.770(12) . . ?
Cl4 Fe3 Fe1 134.230(12) . . ?
O4 Fe3 Fe1 37.15(6) 6_545 6_545 ?
O4 Fe3 Fe1 128.68(7) . 6_545 ?
O5 Fe3 Fe1 84.50(6) . 6_545 ?
O5 Fe3 Fe1 84.43(6) 6_545 6_545 ?
O7 Fe3 Fe1 45.770(12) . 6_545 ?
Cl4 Fe3 Fe1 134.230(12) . 6_545 ?
Fe1 Fe3 Fe1 91.54(2) . 6_545 ?
O4 Fe3 Fe2 85.64(6) 6_545 . ?
O4 Fe3 Fe2 84.38(6) . . ?
O5 Fe3 Fe2 36.87(6) . . ?
O5 Fe3 Fe2 127.25(6) 6_545 . ?
O7 Fe3 Fe2 45.192(12) . . ?
Cl4 Fe3 Fe2 134.808(12) . . ?
Fe1 Fe3 Fe2 60.386(15) . . ?
Fe1 Fe3 Fe2 60.724(15) 6_545 . ?
O4 Fe3 Fe2 84.38(6) 6_545 6_545 ?
O4 Fe3 Fe2 85.64(6) . 6_545 ?
O5 Fe3 Fe2 127.25(6) . 6_545 ?
O5 Fe3 Fe2 36.87(6) 6_545 6_545 ?
O7 Fe3 Fe2 45.192(12) . 6_545 ?
Cl4 Fe3 Fe2 134.808(12) . 6_545 ?
Fe1 Fe3 Fe2 60.726(15) . 6_545 ?
Fe1 Fe3 Fe2 60.385(15) 6_545 6_545 ?
Fe2 Fe3 Fe2 90.38(2) . 6_545 ?
O3 Fe4 O3 164.82(13) 6_545 . ?
O3 Fe4 O8 89.80(9) 6_545 . ?
O3 Fe4 O8 88.05(9) . . ?
O3 Fe4 O8 88.05(9) 6_545 6_545 ?
O3 Fe4 O8 89.80(9) . 6_545 ?
O8 Fe4 O8 163.69(13) . 6_545 ?
O3 Fe4 O7 82.41(7) 6_545 . ?
O3 Fe4 O7 82.41(7) . . ?
O8 Fe4 O7 81.84(7) . . ?
O8 Fe4 O7 81.84(7) 6_545 . ?
O3 Fe4 Cl3 97.59(7) 6_545 . ?
O3 Fe4 Cl3 97.59(7) . . ?
O8 Fe4 Cl3 98.16(7) . . ?
O8 Fe4 Cl3 98.16(7) 6_545 . ?
O7 Fe4 Cl3 180.0 . . ?
O3 Fe4 Fe2 128.01(7) 6_545 6_545 ?
O3 Fe4 Fe2 36.81(6) . 6_545 ?
O8 Fe4 Fe2 83.85(6) . 6_545 ?
O8 Fe4 Fe2 84.76(6) 6_545 6_545 ?
O7 Fe4 Fe2 45.599(12) . 6_545 ?
Cl3 Fe4 Fe2 134.401(12) . 6_545 ?
O3 Fe4 Fe2 36.81(6) 6_545 . ?
O3 Fe4 Fe2 128.01(7) . . ?
O8 Fe4 Fe2 84.76(6) . . ?
O8 Fe4 Fe2 83.84(6) 6_545 . ?
O7 Fe4 Fe2 45.597(12) . . ?
Cl3 Fe4 Fe2 134.403(12) . . ?
Fe2 Fe4 Fe2 91.20(2) 6_545 . ?
O3 Fe4 Fe1 84.71(7) 6_545 6_545 ?
O3 Fe4 Fe1 84.65(6) . 6_545 ?
O8 Fe4 Fe1 127.23(7) . 6_545 ?
O8 Fe4 Fe1 36.46(6) 6_545 6_545 ?
O7 Fe4 Fe1 45.391(12) . 6_545 ?
Cl3 Fe4 Fe1 134.609(12) . 6_545 ?
Fe2 Fe4 Fe1 60.400(15) 6_545 6_545 ?
Fe2 Fe4 Fe1 60.738(15) . 6_545 ?
O3 Fe4 Fe1 84.65(6) 6_545 . ?
O3 Fe4 Fe1 84.71(7) . . ?
O8 Fe4 Fe1 36.46(6) . . ?
O8 Fe4 Fe1 127.23(7) 6_545 . ?
O7 Fe4 Fe1 45.390(12) . . ?
Cl3 Fe4 Fe1 134.610(12) . . ?
Fe2 Fe4 Fe1 60.740(15) 6_545 . ?
Fe2 Fe4 Fe1 60.398(15) . . ?
Fe1 Fe4 Fe1 90.78(2) 6_545 . ?
O6 Fe5 O6 176.64(13) . 2_655 ?
O6 Fe5 N2 87.19(10) . 2_655 ?
O6 Fe5 N2 90.41(10) 2_655 2_655 ?
O6 Fe5 N2 90.41(10) . . ?
O6 Fe5 N2 87.18(10) 2_655 . ?
N2 Fe5 N2 88.42(14) 2_655 . ?
O6 Fe5 N3 87.72(10) . 12 ?
O6 Fe5 N3 94.72(10) 2_655 12 ?
N2 Fe5 N3 174.83(10) 2_655 12 ?
N2 Fe5 N3 92.52(10) . 12 ?
O6 Fe5 N3 94.72(10) . 11_665 ?
O6 Fe5 N3 87.72(10) 2_655 11_665 ?
N2 Fe5 N3 92.52(10) 2_655 11_665 ?
N2 Fe5 N3 174.83(10) . 11_665 ?
N3 Fe5 N3 87.00(14) 12 11_665 ?
O4 C1 C4 113.6(2) . . ?
O4 C1 H1A 108.8 . . ?
C4 C1 H1A 108.8 . . ?
O4 C1 H1B 108.8 . . ?
C4 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
O8 C2 C10 112.8(3) . . ?
O8 C2 H2A 109.0 . . ?
C10 C2 H2A 109.0 . . ?
O8 C2 H2B 109.0 . . ?
C10 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O5 C3 C4 113.6(3) . . ?
O5 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
O5 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C12 108.9(3) . . ?
C3 C4 C5 110.7(3) . . ?
C12 C4 C5 109.9(3) . . ?
C3 C4 C1 111.6(3) . . ?
C12 C4 C1 105.1(3) . . ?
C5 C4 C1 110.4(3) . . ?
O1 C5 C4 113.0(3) . . ?
O1 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
O1 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C10 113.5(3) . . ?
O3 C7 H7A 108.9 . . ?
C10 C7 H7A 108.9 . . ?
O3 C7 H7B 108.9 . . ?
C10 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O6 C8 N5 126.5(4) . . ?
N3 C9 C17 123.6(3) . . ?
N3 C9 H9A 118.2 . . ?
C17 C9 H9A 118.2 . . ?
C18 C10 C2 109.9(3) . . ?
C18 C10 C7 104.6(3) . . ?
C2 C10 C7 111.4(3) . . ?
C18 C10 C20 109.0(3) . . ?
C2 C10 C20 110.0(3) . . ?
C7 C10 C20 111.9(3) . . ?
N2 C11 C13 123.8(4) . . ?
N2 C11 H11A 118.1 . . ?
C13 C11 H11A 118.1 . . ?
C15 C12 C13 115.6(3) . . ?
C15 C12 C4 122.7(3) . . ?
C13 C12 C4 121.6(3) . . ?
C11 C13 C12 119.8(4) . . ?
C11 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
N2 C14 C15 124.1(4) . . ?
N2 C14 H14A 117.9 . . ?
C15 C14 H14A 117.9 . . ?
C12 C15 C14 120.5(4) . . ?
C12 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
N3 C16 C19 123.9(3) . . ?
N3 C16 H16A 118.1 . . ?
C19 C16 H16A 118.1 . . ?
C9 C17 C18 120.4(3) . . ?
C9 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C19 115.8(3) . . ?
C17 C18 C10 121.0(3) . . ?
C19 C18 C10 123.0(3) . . ?
C16 C19 C18 119.9(3) . . ?
C16 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
O2 C20 C10 112.3(3) . . ?
O2 C20 H20A 109.1 . . ?
C10 C20 H20A 109.1 . . ?
O2 C20 H20B 109.1 . . ?
C10 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C5 O1 Fe2 117.62(19) . . ?
C5 O1 Fe1 117.94(19) . . ?
Fe2 O1 Fe1 105.86(10) . . ?
C20 O2 Fe1 117.69(19) . . ?
C20 O2 Fe2 117.6(2) . 6_545 ?
Fe1 O2 Fe2 106.28(10) . 6_545 ?
C7 O3 Fe2 117.39(18) . 6_545 ?
C7 O3 Fe4 117.33(19) . . ?
Fe2 O3 Fe4 106.14(10) 6_545 . ?
C1 O4 Fe3 117.47(18) . . ?
C1 O4 Fe1 117.85(19) . . ?
Fe3 O4 Fe1 105.85(10) . . ?
C3 O5 Fe2 118.00(19) . . ?
C3 O5 Fe3 116.89(18) . . ?
Fe2 O5 Fe3 106.13(10) . . ?
C8 O6 Fe5 150.9(3) . . ?
Fe3 O7 Fe4 180.0 . . ?
Fe3 O7 Fe2 90.47(7) . . ?
Fe4 O7 Fe2 89.53(7) . . ?
Fe3 O7 Fe2 90.47(7) . 6_545 ?
Fe4 O7 Fe2 89.53(7) . 6_545 ?
Fe2 O7 Fe2 179.06(14) . 6_545 ?
Fe3 O7 Fe1 89.70(7) . . ?
Fe4 O7 Fe1 90.30(7) . . ?
Fe2 O7 Fe1 89.712(16) . . ?
Fe2 O7 Fe1 90.295(16) 6_545 . ?
Fe3 O7 Fe1 89.70(7) . 6_545 ?
Fe4 O7 Fe1 90.30(7) . 6_545 ?
Fe2 O7 Fe1 90.292(16) . 6_545 ?
Fe2 O7 Fe1 89.712(16) 6_545 6_545 ?
Fe1 O7 Fe1 179.39(14) . 6_545 ?
C2 O8 Fe1 118.10(19) . . ?
C2 O8 Fe4 117.5(2) . . ?
Fe1 O8 Fe4 106.80(10) . . ?
C14 N2 C11 116.1(3) . . ?
C14 N2 Fe5 126.1(2) . . ?
C11 N2 Fe5 117.8(2) . . ?
C9 N3 C16 116.3(3) . . ?
C9 N3 Fe5 123.3(2) . 11_656 ?
C16 N3 Fe5 120.4(2) . 11_656 ?
C8 N5 C6 123.4(4) . . ?
C8 N5 H5C 118.3 . . ?
C6 N5 H5C 118.3 . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.090

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.009 0.002 0.004 6111.9 819.7
2 0.000 0.250 0.250 9.0 1.4
3 0.000 0.750 0.750 9.0 0.9
4 0.500 0.750 0.250 9.0 1.4
5 0.500 0.250 0.750 9.0 0.9
_platon_squeeze_details          
; ?
;
