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

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

data_LCU-103
_database_code_depnum_ccdc_archive 'CCDC 1486513'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 Fe4 N6 O22'
_chemical_formula_weight         1398.55

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.698(7)
_cell_length_b                   19.292(7)
_cell_length_c                   19.383(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.045(4)
_cell_angle_gamma                90.00
_cell_volume                     6991(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    12280
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Rod
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2895
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52502
_diffrn_reflns_av_R_equivalents  0.1799
_diffrn_reflns_av_sigmaI/netI    0.1623
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12280
_reflns_number_gt                7988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12280
_refine_ls_number_parameters     811
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.1307
_refine_ls_wR_factor_ref         0.3758
_refine_ls_wR_factor_gt          0.3411
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C53 C 0.7559(12) 0.6710(10) 0.2850(12) 0.154(9) Uani 1 1 d D . .
H53A H 0.7194 0.6618 0.3179 0.231 Uiso 1 1 calc RD . .
H53B H 0.7744 0.6280 0.2680 0.231 Uiso 1 1 calc R . .
H53C H 0.7360 0.6974 0.2473 0.231 Uiso 1 1 calc RD . .
O8 O 1.1807(3) 1.0382(3) 0.5820(3) 0.0349(13) Uani 1 1 d . . .
O22 O 0.8579(4) 0.8148(5) 0.3568(5) 0.072(2) Uani 1 1 d . . .
O7 O 1.2763(4) 1.0019(4) 0.6421(4) 0.0519(18) Uani 1 1 d . . .
C15 C 1.2124(5) 1.0162(5) 0.6408(5) 0.044(2) Uani 1 1 d . . .
C9 C 1.1674(5) 1.0060(5) 0.7021(5) 0.041(2) Uani 1 1 d . . .
C8 C 1.0928(5) 1.0042(5) 0.6917(5) 0.045(2) Uani 1 1 d . . .
H8 H 1.0729 1.0115 0.6480 0.054 Uiso 1 1 calc R . .
Fe1 Fe 0.72948(6) 0.98591(6) 0.47907(7) 0.0348(4) Uani 1 1 d . . .
Fe2 Fe 0.22984(6) 0.52276(6) 0.51696(7) 0.0334(4) Uani 1 1 d . . .
Fe3 Fe 0.86962(7) 0.86663(7) 0.45568(7) 0.0410(4) Uani 1 1 d . . .
Fe4 Fe 0.36756(7) 0.55582(8) 0.63798(8) 0.0450(4) Uani 1 1 d . . .
O17 O 0.9672(3) 0.9034(4) 0.4244(3) 0.0438(16) Uani 1 1 d . . .
O2 O 0.7786(3) 0.9724(3) 0.5714(3) 0.0416(15) Uani 1 1 d . . .
O3 O 0.7310(3) 1.0269(4) 0.8197(4) 0.0515(18) Uani 1 1 d . . .
O4 O 0.8243(3) 1.0230(4) 0.8940(3) 0.0449(16) Uani 1 1 d . . .
O13 O 0.3201(3) 0.5846(3) 0.5381(3) 0.0351(14) Uani 1 1 d . . .
O14 O 0.2244(3) 0.6423(3) 0.5021(4) 0.0457(16) Uani 1 1 d . . .
O21 O 0.4672(3) 0.5865(4) 0.6010(4) 0.0527(18) Uani 1 1 d . . .
O9 O 0.7704(3) 0.8210(3) 0.4795(4) 0.0487(18) Uani 1 1 d . . .
O5 O 1.1452(3) 0.9910(3) 0.9454(3) 0.0430(15) Uani 1 1 d . . .
O11 O 0.7185(3) 0.5699(3) 0.4603(4) 0.0440(16) Uani 1 1 d . . .
O15 O 0.2578(3) 0.9030(3) 0.5213(4) 0.0498(18) Uani 1 1 d . . .
O10 O 0.6775(3) 0.8954(3) 0.4795(4) 0.0496(18) Uani 1 1 d . . .
O6 O 1.2522(4) 0.9774(4) 0.9028(4) 0.060(2) Uani 1 1 d . . .
O12 O 0.6171(4) 0.5432(4) 0.4037(5) 0.059(2) Uani 1 1 d . . .
O1 O 0.8807(3) 0.9141(3) 0.5517(4) 0.0450(16) Uani 1 1 d . . .
O16 O 0.3607(4) 0.9484(3) 0.4903(4) 0.0526(18) Uani 1 1 d . . .
C31 C 0.2906(5) 0.6408(5) 0.5155(5) 0.041(2) Uani 1 1 d . . .
O20 O 0.4304(4) 0.5324(5) 0.7309(5) 0.079(3) Uani 1 1 d . . .
C23 C 0.4526(5) 0.7475(5) 0.4796(5) 0.042(2) Uani 1 1 d . . .
C1 C 0.8669(5) 0.9703(4) 0.6594(5) 0.035(2) Uani 1 1 d . . .
C3 C 0.9677(5) 0.9867(6) 0.7371(5) 0.047(2) Uani 1 1 d . . .
C5 C 0.8476(5) 1.0052(5) 0.7766(5) 0.046(2) Uani 1 1 d . . .
C19 C 0.6303(5) 0.6557(5) 0.4503(6) 0.049(3) Uani 1 1 d . . .
O18 O 0.9330(3) 0.7761(4) 0.4896(5) 0.064(2) Uani 1 1 d . . .
C6 C 0.8212(5) 0.9883(4) 0.7110(5) 0.037(2) Uani 1 1 d . . .
H6 H 0.7721 0.9892 0.7022 0.045 Uiso 1 1 calc R . .
C26 C 0.3507(4) 0.8251(4) 0.4956(5) 0.040(2) Uani 1 1 d . . .
C17 C 0.6541(4) 0.7763(5) 0.4719(6) 0.043(2) Uani 1 1 d . . .
C12 C 1.0795(5) 0.9882(5) 0.8143(6) 0.049(2) Uani 1 1 d . . .
H12 H 1.0503 0.9851 0.8525 0.059 Uiso 1 1 calc R . .
C13 C 0.8396(5) 0.9515(5) 0.5891(5) 0.038(2) Uani 1 1 d . . .
C29 C 0.7067(6) 0.8367(5) 0.4779(6) 0.050(3) Uani 1 1 d . . .
N1 N 1.0755(5) 0.8633(5) 0.3927(7) 0.072(3) Uani 1 1 d . . .
C21 C 0.5319(5) 0.7354(5) 0.4694(5) 0.044(2) Uani 1 1 d . . .
C24 C 0.4063(5) 0.6938(5) 0.4932(5) 0.044(2) Uani 1 1 d . . .
H24 H 0.4251 0.6492 0.4946 0.052 Uiso 1 1 calc R . .
C42 C 0.5331(9) 0.5793(10) 0.6078(7) 0.101(6) Uani 1 1 d . . .
C25 C 0.3362(5) 0.7012(4) 0.5045(5) 0.035(2) Uani 1 1 d . . .
C34 C 1.0328(8) 0.8912(6) 0.4347(8) 0.075(4) Uani 1 1 d . . .
C16 C 1.1857(5) 0.9842(5) 0.8942(5) 0.046(2) Uani 1 1 d . . .
C22 C 0.5806(5) 0.7883(5) 0.4775(5) 0.042(2) Uani 1 1 d . . .
H22 H 0.5644 0.8329 0.4868 0.051 Uiso 1 1 calc R . .
C2 C 0.9416(4) 0.9683(5) 0.6740(5) 0.038(2) Uani 1 1 d . . .
H2 H 0.9728 0.9543 0.6400 0.045 Uiso 1 1 calc R . .
C11 C 1.1544(5) 0.9899(6) 0.8244(6) 0.052(3) Uani 1 1 d . . .
C30 C 0.3078(5) 0.7688(5) 0.5050(5) 0.043(2) Uani 1 1 d . . .
H30 H 0.2592 0.7752 0.5119 0.051 Uiso 1 1 calc R . .
C7 C 1.0484(5) 0.9910(6) 0.7487(6) 0.048(2) Uani 1 1 d . . .
C14 C 0.7961(5) 1.0202(5) 0.8342(5) 0.041(2) Uani 1 1 d . . .
C18 C 0.6789(5) 0.7100(5) 0.4605(6) 0.047(2) Uani 1 1 d . . .
H18 H 0.7278 0.7014 0.4595 0.056 Uiso 1 1 calc R . .
C4 C 0.9209(5) 1.0047(5) 0.7883(5) 0.044(2) Uani 1 1 d . . .
H4 H 0.9389 1.0168 0.8316 0.052 Uiso 1 1 calc R . .
N2 N 0.9841(6) 0.6742(6) 0.4996(9) 0.107(5) Uani 1 1 d . . .
C27 C 0.4218(5) 0.8147(5) 0.4822(6) 0.050(3) Uani 1 1 d . . .
H27 H 0.4508 0.8531 0.4746 0.060 Uiso 1 1 calc R . .
C20 C 0.5570(5) 0.6686(5) 0.4535(6) 0.050(3) Uani 1 1 d . . .
H20 H 0.5246 0.6329 0.4452 0.060 Uiso 1 1 calc R . .
C32 C 0.3217(5) 0.8962(5) 0.5021(5) 0.043(2) Uani 1 1 d . . .
N5 N 0.4899(6) 0.5116(7) 0.8300(6) 0.083(3) Uani 1 1 d D . .
C33 C 1.0672(7) 0.9092(7) 0.5041(7) 0.071(3) Uani 1 1 d . . .
H33A H 1.1100 0.8824 0.5107 0.106 Uiso 1 1 calc R . .
H33B H 1.0344 0.8990 0.5403 0.106 Uiso 1 1 calc R . .
H33C H 1.0788 0.9577 0.5051 0.106 Uiso 1 1 calc R . .
C28 C 0.6595(5) 0.5840(5) 0.4373(6) 0.048(3) Uani 1 1 d . . .
C10 C 1.1966(6) 0.9978(5) 0.7655(6) 0.056(3) Uani 1 1 d . . .
H10 H 1.2461 0.9973 0.7706 0.067 Uiso 1 1 calc R . .
N3 N 0.5801(6) 0.6213(7) 0.6274(6) 0.084(4) Uani 1 1 d . . .
C38 C 0.9322(6) 0.7166(7) 0.5115(9) 0.082(4) Uani 1 1 d . . .
C39 C 1.0510(7) 0.6952(9) 0.4697(10) 0.102(5) Uani 1 1 d . . .
H39A H 1.0493 0.6868 0.4209 0.153 Uiso 1 1 calc R . .
H39B H 1.0895 0.6692 0.4904 0.153 Uiso 1 1 calc R . .
H39C H 1.0586 0.7438 0.4780 0.153 Uiso 1 1 calc R . .
C41 C 0.5653(7) 0.5030(6) 0.5862(9) 0.087(5) Uani 1 1 d . . .
H41A H 0.5891 0.4824 0.6254 0.131 Uiso 1 1 calc R . .
H41B H 0.5988 0.5086 0.5496 0.131 Uiso 1 1 calc R . .
H41C H 0.5268 0.4735 0.5709 0.131 Uiso 1 1 calc R . .
C36 C 1.0370(8) 0.8393(7) 0.3257(7) 0.082(4) Uani 1 1 d . . .
H36A H 0.9888 0.8565 0.3249 0.123 Uiso 1 1 calc R . .
H36B H 1.0363 0.7895 0.3240 0.123 Uiso 1 1 calc R . .
H36C H 1.0619 0.8569 0.2865 0.123 Uiso 1 1 calc R . .
C44 C 0.5432(11) 0.6896(9) 0.6513(10) 0.127(7) Uani 1 1 d . . .
H44A H 0.5508 0.7254 0.6178 0.191 Uiso 1 1 calc R . .
H44B H 0.5632 0.7036 0.6951 0.191 Uiso 1 1 calc R . .
H44C H 0.4928 0.6817 0.6558 0.191 Uiso 1 1 calc R . .
C35 C 1.1486(6) 0.8518(7) 0.3975(7) 0.069(3) Uani 1 1 d . . .
H35A H 1.1670 0.8710 0.4399 0.103 Uiso 1 1 calc R . .
H35B H 1.1716 0.8737 0.3593 0.103 Uiso 1 1 calc R . .
H35C H 1.1579 0.8029 0.3965 0.103 Uiso 1 1 calc R . .
C52 C 0.3759(12) 0.4491(12) 0.7989(14) 0.151(8) Uani 1 1 d U . .
H52A H 0.3657 0.4246 0.7568 0.227 Uiso 1 1 calc R . .
H52B H 0.3327 0.4696 0.8155 0.227 Uiso 1 1 calc R . .
H52C H 0.3948 0.4175 0.8328 0.227 Uiso 1 1 calc R . .
C49 C 0.4346(7) 0.5099(10) 0.7845(7) 0.090(5) Uani 1 1 d . . .
C43 C 0.6561(5) 0.6142(9) 0.6318(9) 0.093(5) Uani 1 1 d . . .
H43A H 0.6717 0.5826 0.5968 0.139 Uiso 1 1 calc R . .
H43B H 0.6697 0.5966 0.6765 0.139 Uiso 1 1 calc R . .
H43C H 0.6781 0.6586 0.6249 0.139 Uiso 1 1 calc R . .
C40 C 0.9835(10) 0.5993(10) 0.5177(12) 0.123(6) Uani 1 1 d U . .
H40A H 0.9385 0.5794 0.5037 0.185 Uiso 1 1 calc R . .
H40B H 0.9900 0.5942 0.5667 0.185 Uiso 1 1 calc R . .
H40C H 1.0216 0.5762 0.4945 0.185 Uiso 1 1 calc R . .
C37 C 0.8652(8) 0.6840(9) 0.5475(10) 0.106(6) Uani 1 1 d . . .
H37A H 0.8601 0.7041 0.5924 0.158 Uiso 1 1 calc R . .
H37B H 0.8717 0.6348 0.5519 0.158 Uiso 1 1 calc R . .
H37C H 0.8230 0.6932 0.5201 0.158 Uiso 1 1 calc R . .
C51 C 0.5018(14) 0.4873(12) 0.8967(15) 0.153(8) Uani 1 1 d U . .
H51A H 0.5515 0.4921 0.9088 0.229 Uiso 1 1 calc R . .
H51B H 0.4884 0.4393 0.8991 0.229 Uiso 1 1 calc R . .
H51C H 0.4736 0.5137 0.9282 0.229 Uiso 1 1 calc R . .
C50 C 0.5412(12) 0.5667(11) 0.8241(17) 0.176(10) Uani 1 1 d DU . .
H50A H 0.5717 0.5577 0.7859 0.263 Uiso 1 1 calc R . .
H50B H 0.5695 0.5695 0.8659 0.263 Uiso 1 1 calc R . .
H50C H 0.5165 0.6098 0.8167 0.263 Uiso 1 1 calc R . .
C54 C 0.7409(15) 0.8101(15) 0.3054(17) 0.192(10) Uani 1 1 d U . .
H54A H 0.7408 0.8587 0.3161 0.288 Uiso 1 1 calc R . .
H54B H 0.7039 0.7873 0.3305 0.288 Uiso 1 1 calc RD . .
H54C H 0.7325 0.8038 0.2568 0.288 Uiso 1 1 calc R . .
C55 C 0.8199(14) 0.7763(13) 0.3276(15) 0.152(8) Uani 1 1 d U . .
C56 C 0.8782(11) 0.6766(15) 0.3455(14) 0.166(10) Uani 1 1 d . . .
H56A H 0.9172 0.6851 0.3151 0.249 Uiso 1 1 calc R . .
H56B H 0.8701 0.6276 0.3489 0.249 Uiso 1 1 calc R . .
H56C H 0.8897 0.6949 0.3904 0.249 Uiso 1 1 calc R . .
N7 N 0.8136(9) 0.7104(9) 0.3182(10) 0.131(6) Uani 1 1 d D . .
O26 O 0.3508(4) 0.6587(4) 0.6756(4) 0.063(2) Uani 1 1 d . . .
C63 C 0.3430(11) 0.6965(11) 0.7317(15) 0.144(7) Uani 1 1 d U . .
N9 N 0.3398(15) 0.7600(9) 0.7396(11) 0.182(9) Uani 1 1 d DU . .
C64 C 0.3844(14) 0.8019(15) 0.6959(16) 0.196(9) Uani 1 1 d DU . .
H64A H 0.3730 0.7923 0.6484 0.293 Uiso 1 1 calc R . .
H64B H 0.4338 0.7913 0.7052 0.293 Uiso 1 1 calc RD . .
H64C H 0.3759 0.8501 0.7052 0.293 Uiso 1 1 calc RD . .
C65 C 0.3230(12) 0.6544(12) 0.7998(13) 0.142(7) Uani 1 1 d U . .
H65A H 0.3518 0.6707 0.8380 0.213 Uiso 1 1 calc R . .
H65B H 0.3320 0.6059 0.7928 0.213 Uiso 1 1 calc R . .
H65C H 0.2734 0.6612 0.8095 0.213 Uiso 1 1 calc R . .
C66 C 0.342(2) 0.8031(16) 0.8046(15) 0.248(19) Uani 1 1 d . . .
H66A H 0.3255 0.8492 0.7943 0.372 Uiso 1 1 calc R . .
H66B H 0.3898 0.8049 0.8228 0.372 Uiso 1 1 calc RD . .
H66C H 0.3111 0.7826 0.8382 0.372 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C53 N7 1.459(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O8 C15 1.343(12) . ?
O8 Fe1 2.124(6) 3_776 ?
O8 Fe3 2.184(6) 3_776 ?
O22 C55 1.17(2) . ?
O22 Fe3 2.169(9) . ?
O7 C15 1.226(12) . ?
O7 Fe1 2.360(8) 3_776 ?
C15 C9 1.480(14) . ?
C15 Fe1 2.584(10) 3_776 ?
C9 C10 1.346(15) . ?
C9 C8 1.406(13) . ?
C8 C7 1.417(14) . ?
C8 H8 0.9300 . ?
Fe1 O10 1.998(6) . ?
Fe1 O2 2.014(7) . ?
Fe1 O8 2.124(6) 3_776 ?
Fe1 O15 2.156(6) 3_676 ?
Fe1 O16 2.200(7) 3_676 ?
Fe1 O7 2.360(8) 3_776 ?
Fe1 C32 2.497(10) 3_676 ?
Fe1 C15 2.584(10) 3_776 ?
Fe2 O4 2.017(6) 2_646 ?
Fe2 O11 2.075(6) 3_666 ?
Fe2 O13 2.102(6) . ?
Fe2 O5 2.102(6) 4_475 ?
Fe2 O6 2.259(8) 4_475 ?
Fe2 O14 2.326(7) . ?
Fe2 C16 2.508(10) 4_475 ?
Fe2 C31 2.545(9) . ?
Fe3 O17 2.059(6) . ?
Fe3 O1 2.082(7) . ?
Fe3 O9 2.113(6) . ?
Fe3 O8 2.184(6) 3_776 ?
Fe3 O18 2.204(8) . ?
Fe4 O21 2.093(7) . ?
Fe4 O12 2.096(7) 3_666 ?
Fe4 O3 2.107(6) 2_646 ?
Fe4 O26 2.139(8) . ?
Fe4 O20 2.179(8) . ?
Fe4 O13 2.187(7) . ?
O17 C34 1.260(15) . ?
O2 C13 1.252(11) . ?
O3 C14 1.250(12) . ?
O3 Fe4 2.107(6) 2_656 ?
O4 C14 1.266(12) . ?
O4 Fe2 2.017(6) 2_656 ?
O13 C31 1.289(11) . ?
O14 C31 1.260(11) . ?
O21 C42 1.247(19) . ?
O9 C29 1.229(12) . ?
O5 C16 1.267(11) . ?
O5 Fe2 2.102(6) 4_676 ?
O11 C28 1.213(12) . ?
O11 Fe2 2.075(6) 3_666 ?
O15 C32 1.266(11) . ?
O15 Fe1 2.156(6) 3_676 ?
O10 C29 1.258(11) . ?
O6 C16 1.258(12) . ?
O6 Fe2 2.259(8) 4_676 ?
O12 C28 1.286(12) . ?
O12 Fe4 2.096(7) 3_666 ?
O1 C13 1.288(11) . ?
O16 C32 1.266(11) . ?
O16 Fe1 2.200(7) 3_676 ?
C31 C25 1.461(13) . ?
O20 C49 1.128(16) . ?
C23 C24 1.378(13) . ?
C23 C27 1.421(13) . ?
C23 C21 1.517(13) . ?
C1 C6 1.373(13) . ?
C1 C2 1.420(12) . ?
C1 C13 1.491(13) . ?
C3 C2 1.355(14) . ?
C3 C4 1.380(14) . ?
C3 C7 1.524(13) . ?
C5 C4 1.385(13) . ?
C5 C6 1.394(14) . ?
C5 C14 1.516(14) . ?
C19 C20 1.395(13) . ?
C19 C18 1.399(13) . ?
C19 C28 1.509(13) . ?
O18 C38 1.225(15) . ?
C6 H6 0.9300 . ?
C26 C30 1.363(13) . ?
C26 C27 1.375(12) . ?
C26 C32 1.481(13) . ?
C17 C18 1.380(13) . ?
C17 C22 1.400(12) . ?
C17 C29 1.528(13) . ?
C12 C7 1.390(15) . ?
C12 C11 1.411(14) . ?
C12 H12 0.9300 . ?
N1 C34 1.270(17) . ?
N1 C35 1.387(14) . ?
N1 C36 1.545(16) . ?
C21 C22 1.376(13) . ?
C21 C20 1.408(13) . ?
C24 C25 1.341(12) . ?
C24 H24 0.9300 . ?
C42 N3 1.249(17) . ?
C42 C41 1.65(2) . ?
C25 C30 1.409(13) . ?
C34 C33 1.522(19) . ?
C16 C11 1.468(15) . ?
C16 Fe2 2.508(10) 4_676 ?
C22 H22 0.9300 . ?
C2 H2 0.9300 . ?
C11 C10 1.407(16) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
N2 C38 1.292(16) . ?
N2 C39 1.446(17) . ?
N2 C40 1.49(2) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C32 Fe1 2.497(10) 3_676 ?
N5 C49 1.348(16) . ?
N5 C51 1.39(3) . ?
N5 C50 1.437(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C10 H10 0.9300 . ?
N3 C43 1.430(15) . ?
N3 C44 1.561(19) . ?
C38 C37 1.577(19) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C52 C49 1.63(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C54 C55 1.66(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N7 1.29(2) . ?
C56 N7 1.46(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
O26 C63 1.32(2) . ?
C63 N9 1.24(2) . ?
C63 C65 1.60(3) . ?
N9 C64 1.446(10) . ?
N9 C66 1.51(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 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
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C15 O8 Fe1 93.6(5) . 3_776 ?
C15 O8 Fe3 136.9(6) . 3_776 ?
Fe1 O8 Fe3 109.7(3) 3_776 3_776 ?
C55 O22 Fe3 140.7(15) . . ?
C15 O7 Fe1 86.1(6) . 3_776 ?
O7 C15 O8 120.1(9) . . ?
O7 C15 C9 121.4(9) . . ?
O8 C15 C9 118.3(8) . . ?
O7 C15 Fe1 65.7(5) . 3_776 ?
O8 C15 Fe1 55.1(4) . 3_776 ?
C9 C15 Fe1 166.8(7) . 3_776 ?
C10 C9 C8 120.8(10) . . ?
C10 C9 C15 121.5(9) . . ?
C8 C9 C15 117.7(9) . . ?
C9 C8 C7 119.1(9) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O10 Fe1 O2 95.6(3) . . ?
O10 Fe1 O8 101.6(3) . 3_776 ?
O2 Fe1 O8 96.6(2) . 3_776 ?
O10 Fe1 O15 157.3(3) . 3_676 ?
O2 Fe1 O15 94.7(3) . 3_676 ?
O8 Fe1 O15 97.3(2) 3_776 3_676 ?
O10 Fe1 O16 97.3(3) . 3_676 ?
O2 Fe1 O16 100.0(3) . 3_676 ?
O8 Fe1 O16 153.4(3) 3_776 3_676 ?
O15 Fe1 O16 60.9(2) 3_676 3_676 ?
O10 Fe1 O7 94.5(3) . 3_776 ?
O2 Fe1 O7 155.4(2) . 3_776 ?
O8 Fe1 O7 59.3(2) 3_776 3_776 ?
O15 Fe1 O7 84.3(3) 3_676 3_776 ?
O16 Fe1 O7 100.9(3) 3_676 3_776 ?
O10 Fe1 C32 127.4(3) . 3_676 ?
O2 Fe1 C32 99.0(3) . 3_676 ?
O8 Fe1 C32 126.2(3) 3_776 3_676 ?
O15 Fe1 C32 30.5(3) 3_676 3_676 ?
O16 Fe1 C32 30.4(3) 3_676 3_676 ?
O7 Fe1 C32 92.5(3) 3_776 3_676 ?
O10 Fe1 C15 101.7(3) . 3_776 ?
O2 Fe1 C15 127.2(3) . 3_776 ?
O8 Fe1 C15 31.3(3) 3_776 3_776 ?
O15 Fe1 C15 88.0(3) 3_676 3_776 ?
O16 Fe1 C15 126.1(3) 3_676 3_776 ?
O7 Fe1 C15 28.2(3) 3_776 3_776 ?
C32 Fe1 C15 108.3(3) 3_676 3_776 ?
O4 Fe2 O11 93.4(3) 2_646 3_666 ?
O4 Fe2 O13 104.3(3) 2_646 . ?
O11 Fe2 O13 94.5(2) 3_666 . ?
O4 Fe2 O5 100.4(3) 2_646 4_475 ?
O11 Fe2 O5 111.9(3) 3_666 4_475 ?
O13 Fe2 O5 142.4(3) . 4_475 ?
O4 Fe2 O6 160.5(3) 2_646 4_475 ?
O11 Fe2 O6 96.5(3) 3_666 4_475 ?
O13 Fe2 O6 91.7(3) . 4_475 ?
O5 Fe2 O6 60.3(3) 4_475 4_475 ?
O4 Fe2 O14 94.7(3) 2_646 . ?
O11 Fe2 O14 154.1(2) 3_666 . ?
O13 Fe2 O14 59.6(2) . . ?
O5 Fe2 O14 90.7(3) 4_475 . ?
O6 Fe2 O14 83.6(3) 4_475 . ?
O4 Fe2 C16 130.6(3) 2_646 4_475 ?
O11 Fe2 C16 107.4(3) 3_666 4_475 ?
O13 Fe2 C16 117.7(3) . 4_475 ?
O5 Fe2 C16 30.3(3) 4_475 4_475 ?
O6 Fe2 C16 30.0(3) 4_475 4_475 ?
O14 Fe2 C16 85.5(3) . 4_475 ?
O4 Fe2 C31 103.8(3) 2_646 . ?
O11 Fe2 C31 124.5(3) 3_666 . ?
O13 Fe2 C31 30.3(3) . . ?
O5 Fe2 C31 115.9(3) 4_475 . ?
O6 Fe2 C31 84.2(3) 4_475 . ?
O14 Fe2 C31 29.6(3) . . ?
C16 Fe2 C31 100.1(3) 4_475 . ?
O17 Fe3 O1 92.1(3) . . ?
O17 Fe3 O9 174.0(3) . . ?
O1 Fe3 O9 93.5(3) . . ?
O17 Fe3 O22 88.6(3) . . ?
O1 Fe3 O22 178.6(3) . . ?
O9 Fe3 O22 85.7(3) . . ?
O17 Fe3 O8 89.5(2) . 3_776 ?
O1 Fe3 O8 88.0(2) . 3_776 ?
O9 Fe3 O8 92.8(2) . 3_776 ?
O22 Fe3 O8 93.2(3) . 3_776 ?
O17 Fe3 O18 83.4(3) . . ?
O1 Fe3 O18 92.2(3) . . ?
O9 Fe3 O18 94.2(3) . . ?
O22 Fe3 O18 86.7(4) . . ?
O8 Fe3 O18 172.9(2) 3_776 . ?
O21 Fe4 O12 89.8(3) . 3_666 ?
O21 Fe4 O3 177.0(3) . 2_646 ?
O12 Fe4 O3 92.0(3) 3_666 2_646 ?
O21 Fe4 O26 89.5(3) . . ?
O12 Fe4 O26 177.3(3) 3_666 . ?
O3 Fe4 O26 88.7(3) 2_646 . ?
O21 Fe4 O20 82.7(3) . . ?
O12 Fe4 O20 93.1(4) 3_666 . ?
O3 Fe4 O20 94.9(3) 2_646 . ?
O26 Fe4 O20 89.5(4) . . ?
O21 Fe4 O13 88.5(3) . . ?
O12 Fe4 O13 86.9(3) 3_666 . ?
O3 Fe4 O13 93.9(3) 2_646 . ?
O26 Fe4 O13 90.4(3) . . ?
O20 Fe4 O13 171.2(3) . . ?
C34 O17 Fe3 138.9(7) . . ?
C13 O2 Fe1 133.1(6) . . ?
C14 O3 Fe4 142.5(7) . 2_656 ?
C14 O4 Fe2 125.1(6) . 2_656 ?
C31 O13 Fe2 94.2(5) . . ?
C31 O13 Fe4 132.7(6) . . ?
Fe2 O13 Fe4 109.8(3) . . ?
C31 O14 Fe2 84.9(5) . . ?
C42 O21 Fe4 144.8(8) . . ?
C29 O9 Fe3 138.3(6) . . ?
C16 O5 Fe2 92.9(6) . 4_676 ?
C28 O11 Fe2 133.5(6) . 3_666 ?
C32 O15 Fe1 89.8(5) . 3_676 ?
C29 O10 Fe1 125.2(6) . . ?
C16 O6 Fe2 86.0(6) . 4_676 ?
C28 O12 Fe4 131.8(6) . 3_666 ?
C13 O1 Fe3 134.3(6) . . ?
C32 O16 Fe1 87.9(6) . 3_676 ?
O14 C31 O13 120.2(8) . . ?
O14 C31 C25 121.6(8) . . ?
O13 C31 C25 118.2(8) . . ?
O14 C31 Fe2 65.6(5) . . ?
O13 C31 Fe2 55.4(4) . . ?
C25 C31 Fe2 167.6(6) . . ?
C49 O20 Fe4 150.3(9) . . ?
C24 C23 C27 115.0(8) . . ?
C24 C23 C21 121.9(8) . . ?
C27 C23 C21 122.8(8) . . ?
C6 C1 C2 119.0(9) . . ?
C6 C1 C13 121.3(8) . . ?
C2 C1 C13 119.6(8) . . ?
C2 C3 C4 119.4(9) . . ?
C2 C3 C7 119.2(9) . . ?
C4 C3 C7 121.3(9) . . ?
C4 C5 C6 118.7(9) . . ?
C4 C5 C14 121.4(9) . . ?
C6 C5 C14 119.8(9) . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 C28 122.0(8) . . ?
C18 C19 C28 118.2(8) . . ?
C38 O18 Fe3 146.8(8) . . ?
C1 C6 C5 120.6(9) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C30 C26 C27 118.9(8) . . ?
C30 C26 C32 120.7(8) . . ?
C27 C26 C32 120.4(8) . . ?
C18 C17 C22 120.0(8) . . ?
C18 C17 C29 120.1(8) . . ?
C22 C17 C29 119.9(8) . . ?
C7 C12 C11 121.6(10) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C13 O1 125.2(9) . . ?
O2 C13 C1 117.9(8) . . ?
O1 C13 C1 116.9(8) . . ?
O9 C29 O10 129.9(9) . . ?
O9 C29 C17 115.9(8) . . ?
O10 C29 C17 114.2(9) . . ?
C34 N1 C35 131.0(14) . . ?
C34 N1 C36 112.1(12) . . ?
C35 N1 C36 116.9(10) . . ?
C22 C21 C20 118.8(8) . . ?
C22 C21 C23 121.2(8) . . ?
C20 C21 C23 120.0(8) . . ?
C25 C24 C23 124.9(9) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
O21 C42 N3 130.4(19) . . ?
O21 C42 C41 116.0(12) . . ?
N3 C42 C41 113.6(15) . . ?
C24 C25 C30 117.9(8) . . ?
C24 C25 C31 121.0(8) . . ?
C30 C25 C31 121.1(8) . . ?
O17 C34 N1 126.9(15) . . ?
O17 C34 C33 119.4(12) . . ?
N1 C34 C33 113.7(13) . . ?
O6 C16 O5 120.6(9) . . ?
O6 C16 C11 120.4(9) . . ?
O5 C16 C11 118.7(9) . . ?
O6 C16 Fe2 64.0(5) . 4_676 ?
O5 C16 Fe2 56.8(5) . 4_676 ?
C11 C16 Fe2 175.5(7) . 4_676 ?
C21 C22 C17 121.1(9) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C12 C11 C10 117.3(10) . . ?
C12 C11 C16 120.3(9) . . ?
C10 C11 C16 122.4(9) . . ?
C26 C30 C25 121.0(8) . . ?
C26 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C12 C7 C8 118.6(9) . . ?
C12 C7 C3 122.0(9) . . ?
C8 C7 C3 119.2(9) . . ?
O3 C14 O4 126.2(9) . . ?
O3 C14 C5 118.8(9) . . ?
O4 C14 C5 115.0(8) . . ?
C17 C18 C19 119.8(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C3 C4 C5 121.5(10) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C38 N2 C39 123.4(13) . . ?
C38 N2 C40 124.3(13) . . ?
C39 N2 C40 112.2(13) . . ?
C26 C27 C23 122.2(8) . . ?
C26 C27 H27 118.9 . . ?
C23 C27 H27 118.9 . . ?
C19 C20 C21 120.4(9) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
O16 C32 O15 121.4(9) . . ?
O16 C32 C26 120.6(8) . . ?
O15 C32 C26 118.0(8) . . ?
O16 C32 Fe1 61.7(5) . 3_676 ?
O15 C32 Fe1 59.7(5) . 3_676 ?
C26 C32 Fe1 176.1(8) . 3_676 ?
C49 N5 C51 135.1(16) . . ?
C49 N5 C50 118.2(17) . . ?
C51 N5 C50 103.2(18) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C28 O12 126.6(9) . . ?
O11 C28 C19 118.3(9) . . ?
O12 C28 C19 115.0(9) . . ?
C9 C10 C11 122.1(11) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C42 N3 C43 130.4(16) . . ?
C42 N3 C44 109.1(14) . . ?
C43 N3 C44 120.5(13) . . ?
O18 C38 N2 121.2(13) . . ?
O18 C38 C37 122.8(11) . . ?
N2 C38 C37 115.6(13) . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O20 C49 N5 129.3(13) . . ?
O20 C49 C52 113.4(15) . . ?
N5 C49 C52 114.6(16) . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O22 C55 N7 139(3) . . ?
O22 C55 C54 114(2) . . ?
N7 C55 C54 106(2) . . ?
N7 C56 H56A 109.5 . . ?
N7 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N7 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 N7 C56 108(2) . . ?
C55 N7 C53 130(2) . . ?
C56 N7 C53 121.8(19) . . ?
C63 O26 Fe4 144.4(14) . . ?
N9 C63 O26 131(3) . . ?
N9 C63 C65 113(2) . . ?
O26 C63 C65 115.4(19) . . ?
C63 N9 C64 117(3) . . ?
C63 N9 C66 130(3) . . ?
C64 N9 C66 100(2) . . ?
N9 C64 H64A 109.5 . . ?
N9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N9 C66 H66A 109.5 . . ?
N9 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N9 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.167


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.036 0.233 0.315 223 56 ' '
2 -0.036 0.267 0.815 223 57 ' '
3 0.036 0.733 0.185 223 56 ' '
4 0.036 0.767 0.685 223 57 ' '
5 0.464 0.195 0.201 51 10 ' '
6 0.464 0.305 0.701 51 8 ' '
7 0.536 0.805 0.799 51 15 ' '
8 0.536 0.695 0.299 51 16 ' '
_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_LCU-104
_database_code_depnum_ccdc_archive 'CCDC 1486514'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H47 Fe2 N4 Na3 O20'
_chemical_formula_weight         1156.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.5430(12)
_cell_length_b                   19.3401(17)
_cell_length_c                   23.223(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.452(3)
_cell_angle_gamma                90.00
_cell_volume                     5075.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8926
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.02

_exptl_crystal_description       Rod
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24197
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_sigmaI/netI    0.2117
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8926
_reflns_number_gt                3692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8926
_refine_ls_number_parameters     716
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2247
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          3.767
_refine_ls_shift/su_mean         0.065

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C48 C 0.136(2) 0.1288(14) -0.0540(12) 0.089(8) Uani 0.50 1 d PDU . .
H48A H 0.2036 0.1134 -0.0539 0.133 Uiso 0.50 1 calc PR . .
H48B H 0.1276 0.1779 -0.0608 0.133 Uiso 0.50 1 calc PR . .
H48C H 0.0662 0.1062 -0.0906 0.133 Uiso 0.50 1 calc PR . .
C44 C 0.878(3) 0.099(2) -0.0697(12) 0.397(14) Uani 1 1 d DU . .
H44A H 0.8317 0.1401 -0.0794 0.595 Uiso 1 1 calc R . .
H44B H 0.8273 0.0623 -0.0996 0.595 Uiso 1 1 calc R . .
H44C H 0.9393 0.1071 -0.0774 0.595 Uiso 1 1 calc R . .
C46 C 0.874(3) 0.061(2) 0.0910(13) 0.380(14) Uani 1 1 d DU . .
H46A H 0.8913 0.0121 0.1003 0.570 Uiso 1 1 calc R . .
H46B H 0.8113 0.0728 0.0965 0.570 Uiso 1 1 calc R . .
H46C H 0.9437 0.0868 0.1226 0.570 Uiso 1 1 calc R . .
Fe2 Fe 0.60984(11) 0.23067(7) 0.26542(6) 0.0263(3) Uani 1 1 d . . .
O7 O 0.9320(6) 0.6509(3) 0.1922(3) 0.0376(16) Uani 1 1 d . . .
O8 O 1.1076(7) 0.6062(4) 0.2536(4) 0.069(2) Uani 1 1 d . . .
C16 C 1.0020(10) 0.6020(5) 0.2271(5) 0.039(2) Uani 1 1 d . . .
Fe1 Fe 1.12897(11) 0.23704(7) 0.28948(6) 0.0267(4) Uani 1 1 d . . .
C29 C 1.0950(8) 0.2295(5) 0.1488(5) 0.040(2) Uani 1 1 d . . .
O13 O 0.2425(5) 0.2510(3) -0.0985(3) 0.0385(17) Uani 1 1 d . . .
O12 O 0.4914(5) 0.2549(4) 0.1533(3) 0.0459(19) Uani 1 1 d . . .
O14 O 0.3178(5) 0.2667(3) -0.1582(3) 0.0353(15) Uani 1 1 d . . .
O2 O 0.9757(6) 0.2951(3) 0.2662(3) 0.0397(17) Uani 1 1 d . . .
O11 O 0.6803(5) 0.2504(3) 0.2051(3) 0.0383(17) Uani 1 1 d . . .
O1 O 1.1151(6) 0.3484(3) 0.2677(4) 0.0479(19) Uani 1 1 d . . .
O6 O 0.5190(6) 0.6719(3) 0.2270(3) 0.0397(17) Uani 1 1 d . . .
C19 C 0.8719(8) 0.2633(5) -0.0366(4) 0.031(2) Uani 1 1 d . . .
C22 C 0.8806(8) 0.2420(5) 0.0802(4) 0.038(2) Uani 1 1 d . . .
H22 H 0.8841 0.2334 0.1207 0.045 Uiso 1 1 calc R . .
C9 C 0.5595(8) 0.4304(4) 0.2677(5) 0.034(2) Uani 1 1 d . . .
C2 C 1.0047(9) 0.4754(4) 0.2433(5) 0.035(2) Uani 1 1 d . . .
H2 H 1.0731 0.4731 0.2431 0.043 Uiso 1 1 calc R . .
O3 O 0.5739(6) 0.3137(3) 0.2981(4) 0.0459(19) Uani 1 1 d . . .
C20 C 0.7688(8) 0.2653(5) -0.0379(4) 0.040(2) Uani 1 1 d . . .
H20 H 0.6968 0.2738 -0.0791 0.047 Uiso 1 1 calc R . .
C17 C 0.9808(8) 0.2412(5) 0.0829(4) 0.035(2) Uani 1 1 d . . .
O16 O 0.9630(6) 0.2751(4) -0.0975(3) 0.056(2) Uani 1 1 d . . .
O5 O 0.4170(6) 0.6217(3) 0.2601(3) 0.0427(17) Uani 1 1 d . . .
O15 O 0.7737(6) 0.2845(4) -0.1551(3) 0.0494(19) Uani 1 1 d . . .
C30 C 0.5805(8) 0.2560(4) 0.1516(4) 0.031(2) Uani 1 1 d . . .
C31 C 0.3316(8) 0.2578(5) -0.1020(4) 0.032(2) Uani 1 1 d . . .
C5 C 0.8042(8) 0.4825(5) 0.2457(5) 0.033(2) Uani 1 1 d . . .
C6 C 0.8609(8) 0.4209(5) 0.2528(5) 0.039(2) Uani 1 1 d . . .
H6 H 0.8303 0.3805 0.2588 0.047 Uiso 1 1 calc R . .
C1 C 0.9586(8) 0.4165(5) 0.2514(5) 0.035(2) Uani 1 1 d . . .
C3 C 0.9522(8) 0.5375(5) 0.2356(5) 0.035(2) Uani 1 1 d . . .
C7 C 0.7010(8) 0.4866(5) 0.2513(5) 0.033(2) Uani 1 1 d . . .
C18 C 0.9785(8) 0.2514(5) 0.0239(4) 0.033(2) Uani 1 1 d . . .
H18 H 1.0480 0.2502 0.0248 0.039 Uiso 1 1 calc R . .
C26 C 0.4620(8) 0.2582(5) 0.0245(4) 0.034(2) Uani 1 1 d . . .
H26 H 0.3945 0.2573 0.0258 0.041 Uiso 1 1 calc R . .
C25 C 0.5695(8) 0.2597(5) 0.0843(4) 0.035(2) Uani 1 1 d . . .
C12 C 0.6457(8) 0.5475(5) 0.2453(5) 0.037(2) Uani 1 1 d . . .
H12 H 0.6735 0.5877 0.2369 0.045 Uiso 1 1 calc R . .
C27 C 0.4500(8) 0.2578(5) -0.0378(5) 0.036(2) Uani 1 1 d . . .
C8 C 0.6564(8) 0.4286(5) 0.2620(5) 0.038(2) Uani 1 1 d . . .
H8 H 0.6920 0.3862 0.2657 0.046 Uiso 1 1 calc R . .
O9 O 1.1878(6) 0.2435(4) 0.1532(3) 0.059(2) Uani 1 1 d . . .
C13 C 1.0203(9) 0.3513(5) 0.2622(5) 0.036(2) Uani 1 1 d . . .
C4 C 0.8513(8) 0.5402(5) 0.2360(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.8139 0.5825 0.2294 0.044 Uiso 1 1 calc R . .
C15 C 0.4929(8) 0.6192(5) 0.2467(5) 0.035(2) Uani 1 1 d . . .
C11 C 0.5509(8) 0.5517(5) 0.2512(5) 0.035(2) Uani 1 1 d . . .
O10 O 1.0927(6) 0.2068(3) 0.1983(3) 0.0490(19) Uani 1 1 d . . .
C24 C 0.6684(8) 0.2594(5) 0.0818(4) 0.039(2) Uani 1 1 d . . .
H24 H 0.7424 0.2607 0.1231 0.046 Uiso 1 1 calc R . .
C10 C 0.5066(8) 0.4932(5) 0.2624(5) 0.040(3) Uani 1 1 d . . .
H10 H 0.4420 0.4958 0.2663 0.048 Uiso 1 1 calc R . .
O4 O 0.4128(7) 0.3682(4) 0.2687(5) 0.078(3) Uani 1 1 d . . .
C14 C 0.5099(11) 0.3656(5) 0.2782(6) 0.046(3) Uani 1 1 d . . .
C21 C 0.7725(8) 0.2547(5) 0.0215(4) 0.036(2) Uani 1 1 d . . .
C32 C 0.8697(8) 0.2744(5) -0.1002(5) 0.035(2) Uani 1 1 d . . .
C23 C 0.6629(8) 0.2573(5) 0.0218(5) 0.038(2) Uani 1 1 d . . .
C28 C 0.5501(8) 0.2561(5) -0.0392(5) 0.040(2) Uani 1 1 d . . .
H28 H 0.5427 0.2539 -0.0814 0.048 Uiso 1 1 calc R . .
Na2 Na 0.8719(3) 0.21381(17) 0.28198(17) 0.0320(8) Uani 1 1 d . . .
Na1 Na 1.3535(3) 0.25600(18) 0.26014(17) 0.0352(9) Uani 1 1 d . . .
Na3 Na 1.1513(3) 0.15999(19) 0.44278(18) 0.0397(10) Uani 1 1 d . . .
O1W O 1.2539(7) 0.2136(5) 0.5653(4) 0.081(3) Uani 1 1 d . . .
O18 O 1.3166(11) 0.0872(7) 0.4682(6) 0.135(5) Uani 1 1 d . . .
C39 C 0.8218(17) 0.0464(10) 0.3593(10) 0.142(7) Uani 1 1 d U . .
H39A H 0.7783 0.0474 0.3808 0.213 Uiso 1 1 calc R . .
H39B H 0.7678 0.0408 0.3104 0.213 Uiso 1 1 calc R . .
H39C H 0.8646 0.0889 0.3686 0.213 Uiso 1 1 calc R . .
O17 O 1.0500(12) 0.0576(6) 0.4395(7) 0.145(5) Uani 1 1 d . . .
N1 N 0.9084(14) -0.0139(8) 0.3881(7) 0.115(5) Uani 1 1 d . . .
C38 C 0.8582(16) -0.0829(7) 0.3724(8) 0.123(7) Uani 1 1 d . . .
H38A H 0.9107 -0.1141 0.3697 0.184 Uiso 1 1 calc R . .
H38B H 0.7830 -0.0824 0.3290 0.184 Uiso 1 1 calc R . .
H38C H 0.8476 -0.0980 0.4080 0.184 Uiso 1 1 calc R . .
C40 C 1.4116(16) 0.0599(9) 0.5899(8) 0.129(7) Uani 1 1 d . . .
H40A H 1.3913 0.0238 0.6099 0.193 Uiso 1 1 calc R . .
H40B H 1.3749 0.1023 0.5901 0.193 Uiso 1 1 calc R . .
H40C H 1.4959 0.0657 0.6163 0.193 Uiso 1 1 calc R . .
N2 N 1.3830(17) -0.0166(10) 0.5059(12) 0.177(10) Uani 1 1 d . . .
C36 C 1.1001(17) -0.0636(10) 0.4586(11) 0.174(10) Uani 1 1 d . . .
H36A H 1.0588 -0.1026 0.4612 0.262 Uiso 1 1 calc R . .
H36B H 1.1648 -0.0515 0.5042 0.262 Uiso 1 1 calc R . .
H36C H 1.1299 -0.0753 0.4307 0.262 Uiso 1 1 calc R . .
C43 C 1.3377(19) -0.0377(12) 0.4290(9) 0.177(10) Uani 1 1 d . . .
H43A H 1.3458 0.0010 0.4060 0.265 Uiso 1 1 calc R . .
H43B H 1.2560 -0.0511 0.4048 0.265 Uiso 1 1 calc R . .
H43C H 1.3840 -0.0757 0.4297 0.265 Uiso 1 1 calc R . .
C37 C 1.012(2) -0.0003(11) 0.4253(10) 0.115(6) Uani 1 1 d U . .
C41 C 1.3676(16) 0.0407(13) 0.5153(12) 0.120(6) Uani 1 1 d . . .
C42 C 1.4356(19) -0.0712(8) 0.5522(11) 0.167(10) Uani 1 1 d . . .
H42A H 1.4863 -0.0963 0.5428 0.250 Uiso 1 1 calc R . .
H42B H 1.3753 -0.1015 0.5474 0.250 Uiso 1 1 calc R . .
H42C H 1.4815 -0.0535 0.5985 0.250 Uiso 1 1 calc R . .
O19 O 1.043(2) 0.0797(18) 0.0489(14) 0.401(12) Uani 1 1 d DU . .
N3 N 0.838(2) 0.075(2) 0.0196(12) 0.401(12) Uani 1 1 d DU . .
C45 C 0.9306(19) 0.078(3) 0.0031(13) 0.398(12) Uani 1 1 d DU . .
C47 C 0.707(2) 0.074(2) -0.0284(16) 0.418(14) Uani 1 1 d DU . .
H47A H 0.6716 0.0823 -0.0030 0.628 Uiso 1 1 calc R . .
H47B H 0.6828 0.0302 -0.0508 0.628 Uiso 1 1 calc R . .
H47C H 0.6831 0.1100 -0.0625 0.628 Uiso 1 1 calc R . .
C49 C 0.272(3) 0.1133(18) 0.0710(13) 0.138(12) Uani 0.50 1 d PDU . .
H49A H 0.2825 0.0757 0.1009 0.207 Uiso 0.50 1 calc PR . .
H49B H 0.2853 0.1563 0.0950 0.207 Uiso 0.50 1 calc PR . .
H49C H 0.3264 0.1088 0.0573 0.207 Uiso 0.50 1 calc PR . .
N4 N 0.152(2) 0.1121(19) 0.0106(14) 0.218(16) Uani 0.50 1 d PDU . .
H4A H 0.1226 0.0695 0.0071 0.261 Uiso 0.50 1 calc PR . .
H4B H 0.1087 0.1418 0.0176 0.261 Uiso 0.50 1 calc PR . .
C51 C 0.368(3) 0.5734(12) 0.3655(15) 0.098(9) Uani 0.50 1 d PDU . .
H51A H 0.3804 0.5719 0.3287 0.147 Uiso 0.50 1 calc PR . .
H51B H 0.4429 0.5737 0.4090 0.147 Uiso 0.50 1 calc PR . .
H51C H 0.3247 0.6145 0.3614 0.147 Uiso 0.50 1 calc PR . .
C50 C 0.344(3) 0.4470(13) 0.356(2) 0.134(11) Uani 0.50 1 d PDU . .
H50A H 0.4287 0.4460 0.3856 0.201 Uiso 0.50 1 calc PR . .
H50B H 0.3193 0.4391 0.3094 0.201 Uiso 0.50 1 calc PR . .
H50C H 0.3118 0.4116 0.3704 0.201 Uiso 0.50 1 calc PR . .
N5 N 0.302(2) 0.5137(14) 0.362(2) 0.196(14) Uani 0.50 1 d PDU . .
H5A H 0.2269 0.5188 0.3249 0.235 Uiso 0.50 1 calc PR . .
H5B H 0.2987 0.5133 0.3994 0.235 Uiso 0.50 1 calc PR . .


_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
C48 N4 1.429(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C44 C45 1.482(12) . ?
C44 H44A 0.9894 . ?
C44 H44B 0.9858 . ?
C44 H44C 0.9914 . ?
C46 N3 1.476(11) . ?
C46 H46A 1.0862 . ?
C46 H46B 1.0839 . ?
C46 H46C 1.1165 . ?
Fe2 O3 1.949(6) . ?
Fe2 O15 1.975(7) 4_566 ?
Fe2 O11 2.119(6) . ?
Fe2 O5 2.165(6) 2_645 ?
Fe2 O6 2.170(6) 2_645 ?
Fe2 O12 2.228(6) . ?
Fe2 C30 2.495(9) . ?
Fe2 C15 2.496(9) 2_645 ?
Fe2 Na2 3.369(4) . ?
Fe2 Na1 3.441(4) 1_455 ?
O7 C16 1.266(11) . ?
O7 Fe1 2.006(6) 2_755 ?
O7 Na2 2.671(7) 2_755 ?
O7 Na3 2.690(7) 2_755 ?
O8 C16 1.208(11) . ?
O8 Na2 2.311(8) 2_755 ?
C16 C3 1.483(13) . ?
C16 Na2 2.833(10) 2_755 ?
Fe1 O10 1.980(7) . ?
Fe1 O7 2.006(6) 2_745 ?
Fe1 O14 2.144(6) 4_666 ?
Fe1 O2 2.150(6) . ?
Fe1 O13 2.186(6) 4_666 ?
Fe1 O1 2.196(6) . ?
Fe1 C31 2.503(9) 4_666 ?
Fe1 Na2 3.418(4) . ?
Fe1 Na1 3.482(4) . ?
C29 O9 1.234(11) . ?
C29 O10 1.247(11) . ?
C29 C17 1.475(12) . ?
C29 Na1 3.036(10) . ?
O13 C31 1.260(11) . ?
O13 Fe1 2.186(6) 4_465 ?
O13 Na3 2.591(7) 4_465 ?
O12 C30 1.230(10) . ?
O14 C31 1.226(10) . ?
O14 Fe1 2.144(6) 4_465 ?
O14 Na1 2.242(7) 4_465 ?
O2 C13 1.270(10) . ?
O2 Na2 2.270(7) . ?
O11 C30 1.237(10) . ?
O11 Na2 2.306(7) . ?
O1 C13 1.220(10) . ?
O6 C15 1.245(10) . ?
O6 Fe2 2.170(6) 2_655 ?
O6 Na1 2.269(7) 2_755 ?
C19 C18 1.370(12) . ?
C19 C20 1.381(12) . ?
C19 C32 1.476(12) . ?
C22 C17 1.324(12) . ?
C22 C21 1.365(12) . ?
C22 H22 0.9300 . ?
C9 C10 1.381(12) . ?
C9 C8 1.390(12) . ?
C9 C14 1.504(13) . ?
C2 C3 1.355(12) . ?
C2 C1 1.361(12) . ?
C2 H2 0.9300 . ?
O3 C14 1.236(12) . ?
O3 Na1 2.834(8) 1_455 ?
C20 C21 1.367(12) . ?
C20 H20 0.9300 . ?
C17 C18 1.368(12) . ?
O16 C32 1.231(10) . ?
O16 Na2 2.364(7) 4_565 ?
O16 Na3 2.514(8) 4_565 ?
O5 C15 1.228(11) . ?
O5 Fe2 2.165(6) 2_655 ?
O15 C32 1.236(10) . ?
O15 Fe2 1.975(7) 4_565 ?
O15 Na2 2.460(7) 4_565 ?
C30 C25 1.488(12) . ?
C31 C27 1.469(11) . ?
C31 Fe1 2.503(8) 4_465 ?
C5 C4 1.366(12) . ?
C5 C6 1.377(12) . ?
C5 C7 1.475(12) . ?
C6 C1 1.344(12) . ?
C6 H6 0.9300 . ?
C1 C13 1.457(12) . ?
C3 C4 1.373(12) . ?
C7 C8 1.360(12) . ?
C7 C12 1.362(12) . ?
C18 H18 0.9300 . ?
C26 C25 1.349(12) . ?
C26 C27 1.365(12) . ?
C26 H26 0.9300 . ?
C25 C24 1.372(12) . ?
C12 C11 1.368(12) . ?
C12 H12 0.9300 . ?
C27 C28 1.374(12) . ?
C8 H8 0.9300 . ?
O9 Na1 2.262(7) . ?
C4 H4 0.9300 . ?
C15 C11 1.496(12) . ?
C15 Fe2 2.496(9) 2_655 ?
C11 C10 1.371(12) . ?
C24 C23 1.355(12) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
O4 C14 1.209(12) . ?
O4 Na1 2.285(8) 1_455 ?
C14 Na1 2.859(11) 1_455 ?
C21 C23 1.489(13) . ?
C32 Na2 2.762(10) 4_565 ?
C23 C28 1.397(12) . ?
C28 H28 0.9300 . ?
Na2 O8 2.311(8) 2_745 ?
Na2 O16 2.364(7) 4_566 ?
Na2 O15 2.460(7) 4_566 ?
Na2 O7 2.671(7) 2_745 ?
Na2 C32 2.762(10) 4_566 ?
Na2 C16 2.833(10) 2_745 ?
Na2 Na3 3.710(5) . ?
Na1 O14 2.242(7) 4_666 ?
Na1 O6 2.269(7) 2_745 ?
Na1 O4 2.285(8) 1_655 ?
Na1 O3 2.834(8) 1_655 ?
Na1 C14 2.859(11) 1_655 ?
Na1 Fe2 3.441(4) 1_655 ?
Na3 O17 2.385(12) . ?
Na3 O18 2.426(14) . ?
Na3 O16 2.514(8) 4_566 ?
Na3 O13 2.591(7) 4_666 ?
Na3 O1W 2.597(9) . ?
Na3 O7 2.690(7) 2_745 ?
O18 C41 1.28(2) . ?
C39 N1 1.52(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O17 C37 1.200(19) . ?
N1 C37 1.21(2) . ?
N1 C38 1.451(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.53(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N2 C41 1.17(2) . ?
N2 C42 1.39(2) . ?
N2 C43 1.59(2) . ?
C36 C37 1.58(2) . ?
C36 H36A 0.9602 . ?
C36 H36B 0.9602 . ?
C36 H36C 0.9602 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O19 C45 1.291(13) . ?
N3 C47 1.485(11) . ?
N3 C45 1.499(14) . ?
C47 H47A 0.9687 . ?
C47 H47B 0.9720 . ?
C47 H47C 0.9650 . ?
C49 N4 1.442(10) . ?
C49 H49A 0.9601 . ?
C49 H49B 0.9601 . ?
C49 H49C 0.9601 . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C51 N5 1.434(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 N5 1.445(10) . ?
C50 H50A 0.9608 . ?
C50 H50B 0.9608 . ?
C50 H50C 0.9608 . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?

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
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.7 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.3 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C44 H44A 117.1 . . ?
C45 C44 H44B 106.7 . . ?
H44A C44 H44B 106.8 . . ?
C45 C44 H44C 113.2 . . ?
H44A C44 H44C 106.4 . . ?
H44B C44 H44C 106.1 . . ?
N3 C46 H46A 125.6 . . ?
N3 C46 H46B 121.0 . . ?
H46A C46 H46B 93.7 . . ?
N3 C46 H46C 123.4 . . ?
H46A C46 H46C 92.8 . . ?
H46B C46 H46C 91.5 . . ?
O3 Fe2 O15 98.7(3) . 4_566 ?
O3 Fe2 O11 114.1(3) . . ?
O15 Fe2 O11 87.8(3) 4_566 . ?
O3 Fe2 O5 150.3(3) . 2_645 ?
O15 Fe2 O5 92.5(3) 4_566 2_645 ?
O11 Fe2 O5 93.6(2) . 2_645 ?
O3 Fe2 O6 90.9(3) . 2_645 ?
O15 Fe2 O6 112.7(3) 4_566 2_645 ?
O11 Fe2 O6 145.4(2) . 2_645 ?
O5 Fe2 O6 59.4(2) 2_645 2_645 ?
O3 Fe2 O12 96.2(3) . . ?
O15 Fe2 O12 146.9(3) 4_566 . ?
O11 Fe2 O12 59.1(2) . . ?
O5 Fe2 O12 88.9(3) 2_645 . ?
O6 Fe2 O12 96.4(2) 2_645 . ?
O3 Fe2 C30 108.8(3) . . ?
O15 Fe2 C30 117.4(3) 4_566 . ?
O11 Fe2 C30 29.7(3) . . ?
O5 Fe2 C30 89.8(3) 2_645 . ?
O6 Fe2 C30 121.6(3) 2_645 . ?
O12 Fe2 C30 29.5(2) . . ?
O3 Fe2 C15 120.8(3) . 2_645 ?
O15 Fe2 C15 104.3(3) 4_566 2_645 ?
O11 Fe2 C15 120.5(3) . 2_645 ?
O5 Fe2 C15 29.5(3) 2_645 2_645 ?
O6 Fe2 C15 29.9(3) 2_645 2_645 ?
O12 Fe2 C15 93.0(3) . 2_645 ?
C30 Fe2 C15 107.3(3) . 2_645 ?
O3 Fe2 Na2 120.6(2) . . ?
O15 Fe2 Na2 46.3(2) 4_566 . ?
O11 Fe2 Na2 42.52(17) . . ?
O5 Fe2 Na2 86.81(18) 2_645 . ?
O6 Fe2 Na2 141.63(18) 2_645 . ?
O12 Fe2 Na2 100.87(17) . . ?
C30 Fe2 Na2 71.5(2) . . ?
C15 Fe2 Na2 114.6(2) 2_645 . ?
O3 Fe2 Na1 55.5(2) . 1_455 ?
O15 Fe2 Na1 130.3(2) 4_566 1_455 ?
O11 Fe2 Na1 139.80(17) . 1_455 ?
O5 Fe2 Na1 96.61(19) 2_645 1_455 ?
O6 Fe2 Na1 40.24(17) 2_645 1_455 ?
O12 Fe2 Na1 82.29(17) . 1_455 ?
C30 Fe2 Na1 111.5(2) . 1_455 ?
C15 Fe2 Na1 68.3(2) 2_645 1_455 ?
Na2 Fe2 Na1 175.43(9) . 1_455 ?
C16 O7 Fe1 137.4(6) . 2_755 ?
C16 O7 Na2 83.9(6) . 2_755 ?
Fe1 O7 Na2 92.8(2) 2_755 2_755 ?
C16 O7 Na3 118.6(6) . 2_755 ?
Fe1 O7 Na3 103.6(3) 2_755 2_755 ?
Na2 O7 Na3 87.6(2) 2_755 2_755 ?
C16 O8 Na2 102.7(7) . 2_755 ?
O8 C16 O7 122.4(9) . . ?
O8 C16 C3 119.1(9) . . ?
O7 C16 C3 118.6(9) . . ?
O8 C16 Na2 52.8(5) . 2_755 ?
O7 C16 Na2 69.7(5) . 2_755 ?
C3 C16 Na2 171.5(7) . 2_755 ?
O10 Fe1 O7 95.3(3) . 2_745 ?
O10 Fe1 O14 96.4(3) . 4_666 ?
O7 Fe1 O14 110.7(3) 2_745 4_666 ?
O10 Fe1 O2 104.4(3) . . ?
O7 Fe1 O2 92.0(2) 2_745 . ?
O14 Fe1 O2 147.6(2) 4_666 . ?
O10 Fe1 O13 154.3(3) . 4_666 ?
O7 Fe1 O13 86.4(2) 2_745 4_666 ?
O14 Fe1 O13 59.5(2) 4_666 4_666 ?
O2 Fe1 O13 101.1(2) . 4_666 ?
O10 Fe1 O1 95.9(3) . . ?
O7 Fe1 O1 150.5(3) 2_745 . ?
O14 Fe1 O1 95.0(3) 4_666 . ?
O2 Fe1 O1 58.8(2) . . ?
O13 Fe1 O1 94.9(3) 4_666 . ?
O10 Fe1 C31 125.2(3) . 4_666 ?
O7 Fe1 C31 99.8(3) 2_745 4_666 ?
O14 Fe1 C31 29.3(3) 4_666 4_666 ?
O2 Fe1 C31 127.1(3) . 4_666 ?
O13 Fe1 C31 30.2(3) 4_666 4_666 ?
O1 Fe1 C31 95.7(3) . 4_666 ?
O10 Fe1 Na2 105.2(2) . . ?
O7 Fe1 Na2 51.33(19) 2_745 . ?
O14 Fe1 Na2 152.61(17) 4_666 . ?
O2 Fe1 Na2 40.66(17) . . ?
O13 Fe1 Na2 95.91(18) 4_666 . ?
O1 Fe1 Na2 99.33(19) . . ?
C31 Fe1 Na2 125.2(2) 4_666 . ?
O10 Fe1 Na1 63.3(2) . . ?
O7 Fe1 Na1 129.38(19) 2_745 . ?
O14 Fe1 Na1 38.44(16) 4_666 . ?
O2 Fe1 Na1 136.15(17) . . ?
O13 Fe1 Na1 96.01(18) 4_666 . ?
O1 Fe1 Na1 79.88(18) . . ?
C31 Fe1 Na1 66.6(2) 4_666 . ?
Na2 Fe1 Na1 168.08(9) . . ?
O9 C29 O10 122.9(9) . . ?
O9 C29 C17 119.4(9) . . ?
O10 C29 C17 117.7(9) . . ?
O9 C29 Na1 41.3(4) . . ?
O10 C29 Na1 83.0(5) . . ?
C17 C29 Na1 156.2(7) . . ?
C31 O13 Fe1 89.0(5) . 4_465 ?
C31 O13 Na3 128.6(6) . 4_465 ?
Fe1 O13 Na3 101.8(2) 4_465 4_465 ?
C30 O12 Fe2 87.4(5) . . ?
C31 O14 Fe1 91.8(5) . 4_465 ?
C31 O14 Na1 153.7(6) . 4_465 ?
Fe1 O14 Na1 105.1(2) 4_465 4_465 ?
C13 O2 Fe1 91.9(5) . . ?
C13 O2 Na2 164.9(6) . . ?
Fe1 O2 Na2 101.2(2) . . ?
C30 O11 Fe2 92.3(6) . . ?
C30 O11 Na2 160.9(6) . . ?
Fe2 O11 Na2 99.1(2) . . ?
C13 O1 Fe1 91.2(6) . . ?
C15 O6 Fe2 89.7(5) . 2_655 ?
C15 O6 Na1 152.6(6) . 2_755 ?
Fe2 O6 Na1 101.6(3) 2_655 2_755 ?
C18 C19 C20 120.5(8) . . ?
C18 C19 C32 118.7(8) . . ?
C20 C19 C32 120.8(8) . . ?
C17 C22 C21 123.9(9) . . ?
C17 C22 H22 118.0 . . ?
C21 C22 H22 118.1 . . ?
C10 C9 C8 119.0(9) . . ?
C10 C9 C14 119.5(9) . . ?
C8 C9 C14 121.5(9) . . ?
C3 C2 C1 120.8(9) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C14 O3 Fe2 142.9(7) . . ?
C14 O3 Na1 78.6(6) . 1_455 ?
Fe2 O3 Na1 90.0(3) . 1_455 ?
C21 C20 C19 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C17 C18 119.6(9) . . ?
C22 C17 C29 120.9(9) . . ?
C18 C17 C29 119.6(9) . . ?
C32 O16 Na2 95.2(6) . 4_565 ?
C32 O16 Na3 145.8(7) . 4_565 ?
Na2 O16 Na3 99.0(3) 4_565 4_565 ?
C15 O5 Fe2 90.3(6) . 2_655 ?
C32 O15 Fe2 160.5(7) . 4_565 ?
C32 O15 Na2 90.5(6) . 4_565 ?
Fe2 O15 Na2 98.3(3) 4_565 4_565 ?
O12 C30 O11 120.9(8) . . ?
O12 C30 C25 120.2(8) . . ?
O11 C30 C25 118.8(9) . . ?
O12 C30 Fe2 63.1(5) . . ?
O11 C30 Fe2 58.1(5) . . ?
C25 C30 Fe2 170.9(7) . . ?
O14 C31 O13 119.7(8) . . ?
O14 C31 C27 121.4(9) . . ?
O13 C31 C27 118.9(8) . . ?
O14 C31 Fe1 58.9(4) . 4_465 ?
O13 C31 Fe1 60.8(4) . 4_465 ?
C27 C31 Fe1 177.6(7) . 4_465 ?
C4 C5 C6 116.4(9) . . ?
C4 C5 C7 121.5(8) . . ?
C6 C5 C7 122.0(8) . . ?
C1 C6 C5 122.9(9) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C1 C2 118.9(9) . . ?
C6 C1 C13 121.9(9) . . ?
C2 C1 C13 119.1(8) . . ?
C2 C3 C4 119.0(9) . . ?
C2 C3 C16 121.3(9) . . ?
C4 C3 C16 119.8(9) . . ?
C8 C7 C12 117.3(9) . . ?
C8 C7 C5 120.6(8) . . ?
C12 C7 C5 122.1(8) . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C25 C26 C27 121.4(9) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C25 C24 118.8(8) . . ?
C26 C25 C30 120.4(8) . . ?
C24 C25 C30 120.6(8) . . ?
C7 C12 C11 122.3(9) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.9 . . ?
C26 C27 C28 118.8(9) . . ?
C26 C27 C31 120.1(8) . . ?
C28 C27 C31 121.1(9) . . ?
C7 C8 C9 122.3(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.9 . . ?
C29 O9 Na1 117.6(6) . . ?
O1 C13 O2 117.9(9) . . ?
O1 C13 C1 121.9(8) . . ?
O2 C13 C1 120.2(8) . . ?
C5 C4 C3 121.9(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.1 . . ?
O5 C15 O6 120.6(9) . . ?
O5 C15 C11 119.7(9) . . ?
O6 C15 C11 119.7(9) . . ?
O5 C15 Fe2 60.2(5) . 2_655 ?
O6 C15 Fe2 60.4(5) . 2_655 ?
C11 C15 Fe2 177.9(7) . 2_655 ?
C12 C11 C10 120.2(9) . . ?
C12 C11 C15 122.0(9) . . ?
C10 C11 C15 117.8(9) . . ?
C29 O10 Fe1 139.9(7) . . ?
C23 C24 C25 122.8(9) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C11 C10 C9 119.0(9) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C14 O4 Na1 105.7(7) . 1_455 ?
O4 C14 O3 124.8(10) . . ?
O4 C14 C9 118.2(10) . . ?
O3 C14 C9 116.9(10) . . ?
O4 C14 Na1 50.3(6) . 1_455 ?
O3 C14 Na1 76.3(6) . 1_455 ?
C9 C14 Na1 162.7(8) . 1_455 ?
C22 C21 C20 117.2(9) . . ?
C22 C21 C23 121.7(8) . . ?
C20 C21 C23 121.1(8) . . ?
O16 C32 O15 121.2(9) . . ?
O16 C32 C19 119.8(8) . . ?
O15 C32 C19 119.0(9) . . ?
O16 C32 Na2 58.5(5) . 4_565 ?
O15 C32 Na2 62.9(5) . 4_565 ?
C19 C32 Na2 176.0(7) . 4_565 ?
C24 C23 C28 116.9(9) . . ?
C24 C23 C21 121.1(9) . . ?
C28 C23 C21 122.0(8) . . ?
C27 C28 C23 121.2(9) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
O2 Na2 O11 101.3(3) . . ?
O2 Na2 O8 111.0(3) . 2_745 ?
O11 Na2 O8 107.8(3) . 2_745 ?
O2 Na2 O16 99.4(3) . 4_566 ?
O11 Na2 O16 121.3(3) . 4_566 ?
O8 Na2 O16 114.7(3) 2_745 4_566 ?
O2 Na2 O15 132.3(3) . 4_566 ?
O11 Na2 O15 73.1(2) . 4_566 ?
O8 Na2 O15 115.8(3) 2_745 4_566 ?
O16 Na2 O15 52.9(2) 4_566 4_566 ?
O2 Na2 O7 74.0(2) . 2_745 ?
O11 Na2 O7 150.3(2) . 2_745 ?
O8 Na2 O7 50.9(2) 2_745 2_745 ?
O16 Na2 O7 88.3(2) 4_566 2_745 ?
O15 Na2 O7 132.0(2) 4_566 2_745 ?
O2 Na2 C32 116.7(3) . 4_566 ?
O11 Na2 C32 96.9(3) . 4_566 ?
O8 Na2 C32 119.8(3) 2_745 4_566 ?
O16 Na2 C32 26.4(2) 4_566 4_566 ?
O15 Na2 C32 26.6(2) 4_566 4_566 ?
O7 Na2 C32 111.6(3) 2_745 4_566 ?
O2 Na2 C16 93.7(3) . 2_745 ?
O11 Na2 C16 130.1(3) . 2_745 ?
O8 Na2 C16 24.6(3) 2_745 2_745 ?
O16 Na2 C16 102.4(3) 4_566 2_745 ?
O15 Na2 C16 126.9(3) 4_566 2_745 ?
O7 Na2 C16 26.4(2) 2_745 2_745 ?
C32 Na2 C16 118.2(3) 4_566 2_745 ?
O2 Na2 Fe2 128.45(19) . . ?
O11 Na2 Fe2 38.40(16) . . ?
O8 Na2 Fe2 111.9(2) 2_745 . ?
O16 Na2 Fe2 87.48(19) 4_566 . ?
O15 Na2 Fe2 35.45(16) 4_566 . ?
O7 Na2 Fe2 157.56(18) 2_745 . ?
C32 Na2 Fe2 61.2(2) 4_566 . ?
C16 Na2 Fe2 134.9(2) 2_745 . ?
O2 Na2 Fe1 38.11(16) . . ?
O11 Na2 Fe1 132.80(19) . . ?
O8 Na2 Fe1 79.5(2) 2_745 . ?
O16 Na2 Fe1 94.3(2) 4_566 . ?
O15 Na2 Fe1 146.9(2) 4_566 . ?
O7 Na2 Fe1 35.89(14) 2_745 . ?
C32 Na2 Fe1 120.4(2) 4_566 . ?
C16 Na2 Fe1 57.7(2) 2_745 . ?
Fe2 Na2 Fe1 166.55(11) . . ?
O2 Na2 Na3 88.77(19) . . ?
O11 Na2 Na3 162.5(2) . . ?
O8 Na2 Na3 81.4(2) 2_745 . ?
O16 Na2 Na3 42.01(19) 4_566 . ?
O15 Na2 Na3 89.51(18) 4_566 . ?
O7 Na2 Na3 46.41(15) 2_745 . ?
C32 Na2 Na3 65.7(2) 4_566 . ?
C16 Na2 Na3 62.5(2) 2_745 . ?
Fe2 Na2 Na3 124.59(11) . . ?
Fe1 Na2 Na3 62.66(8) . . ?
O14 Na1 O9 111.2(3) 4_666 . ?
O14 Na1 O6 104.6(3) 4_666 2_745 ?
O9 Na1 O6 106.8(3) . 2_745 ?
O14 Na1 O4 109.9(3) 4_666 1_655 ?
O9 Na1 O4 106.6(3) . 1_655 ?
O6 Na1 O4 117.7(3) 2_745 1_655 ?
O14 Na1 O3 119.7(2) 4_666 1_655 ?
O9 Na1 O3 128.3(3) . 1_655 ?
O6 Na1 O3 69.3(2) 2_745 1_655 ?
O4 Na1 O3 48.6(2) 1_655 1_655 ?
O14 Na1 C14 120.6(3) 4_666 1_655 ?
O9 Na1 C14 116.5(3) . 1_655 ?
O6 Na1 C14 93.6(3) 2_745 1_655 ?
O4 Na1 C14 24.0(3) 1_655 1_655 ?
O3 Na1 C14 25.1(3) 1_655 1_655 ?
O14 Na1 C29 90.1(3) 4_666 . ?
O9 Na1 C29 21.1(2) . . ?
O6 Na1 C29 115.3(3) 2_745 . ?
O4 Na1 C29 114.8(3) 1_655 . ?
O3 Na1 C29 148.6(3) 1_655 . ?
C14 Na1 C29 131.5(3) 1_655 . ?
O14 Na1 Fe2 128.71(19) 4_666 1_655 ?
O9 Na1 Fe2 113.2(2) . 1_655 ?
O6 Na1 Fe2 38.14(16) 2_745 1_655 ?
O4 Na1 Fe2 80.4(2) 1_655 1_655 ?
O3 Na1 Fe2 34.50(14) 1_655 1_655 ?
C14 Na1 Fe2 56.5(2) 1_655 1_655 ?
C29 Na1 Fe2 132.3(2) . 1_655 ?
O14 Na1 Fe1 36.47(16) 4_666 . ?
O9 Na1 Fe1 76.1(2) . . ?
O6 Na1 Fe1 125.6(2) 2_745 . ?
O4 Na1 Fe1 112.7(2) 1_655 . ?
O3 Na1 Fe1 149.79(18) 1_655 . ?
C14 Na1 Fe1 134.9(3) 1_655 . ?
C29 Na1 Fe1 55.1(2) . . ?
Fe2 Na1 Fe1 161.93(11) 1_655 . ?
O17 Na3 O18 87.9(5) . . ?
O17 Na3 O16 87.4(4) . 4_566 ?
O18 Na3 O16 172.2(4) . 4_566 ?
O17 Na3 O13 157.3(4) . 4_666 ?
O18 Na3 O13 84.9(3) . 4_666 ?
O16 Na3 O13 97.1(2) 4_566 4_666 ?
O17 Na3 O1W 108.5(4) . . ?
O18 Na3 O1W 95.8(4) . . ?
O16 Na3 O1W 91.7(3) 4_566 . ?
O13 Na3 O1W 93.7(3) 4_666 . ?
O17 Na3 O7 92.5(4) . 2_745 ?
O18 Na3 O7 89.1(3) . 2_745 ?
O16 Na3 O7 84.9(2) 4_566 2_745 ?
O13 Na3 O7 65.9(2) 4_666 2_745 ?
O1W Na3 O7 158.5(3) . 2_745 ?
O17 Na3 Na2 87.2(3) . . ?
O18 Na3 Na2 134.4(3) . . ?
O16 Na3 Na2 39.01(16) 4_566 . ?
O13 Na3 Na2 82.58(16) 4_666 . ?
O1W Na3 Na2 128.6(2) . . ?
O7 Na3 Na2 46.00(15) 2_745 . ?
C41 O18 Na3 127.2(13) . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.4 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 O17 Na3 159.0(15) . . ?
C37 N1 C38 126(2) . . ?
C37 N1 C39 117.4(18) . . ?
C38 N1 C39 117.0(15) . . ?
N1 C38 H38A 109.6 . . ?
N1 C38 H38B 109.4 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N2 C42 130(3) . . ?
C41 N2 C43 117(2) . . ?
C42 N2 C43 113.0(18) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.4 . . ?
H36B C36 H36C 109.5 . . ?
N2 C43 H43A 109.6 . . ?
N2 C43 H43B 109.6 . . ?
H43A C43 H43B 109.5 . . ?
N2 C43 H43C 109.2 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O17 C37 N1 124(2) . . ?
O17 C37 C36 120(2) . . ?
N1 C37 C36 117(2) . . ?
N2 C41 O18 125(3) . . ?
N2 C41 C40 116(2) . . ?
O18 C41 C40 119(2) . . ?
N2 C42 H42A 109.3 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.6 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 N3 C47 111.1(10) . . ?
C46 N3 C45 119.2(16) . . ?
C47 N3 C45 128.9(14) . . ?
O19 C45 C44 123.0(16) . . ?
O19 C45 N3 124.3(17) . . ?
C44 C45 N3 110.7(13) . . ?
N3 C47 H47A 110.7 . . ?
N3 C47 H47B 114.2 . . ?
H47A C47 H47B 108.0 . . ?
N3 C47 H47C 105.9 . . ?
H47A C47 H47C 108.3 . . ?
H47B C47 H47C 109.6 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N4 C49 H49C 109.4 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 N4 C49 117.3(12) . . ?
C48 N4 H4A 108.2 . . ?
C49 N4 H4A 108.0 . . ?
C48 N4 H4B 107.9 . . ?
C49 N4 H4B 107.9 . . ?
H4A N4 H4B 107.2 . . ?
N5 C51 H51A 109.2 . . ?
N5 C51 H51B 109.8 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C50 H50A 109.9 . . ?
N5 C50 H50B 109.1 . . ?
H50A C50 H50B 109.4 . . ?
N5 C50 H50C 109.6 . . ?
H50A C50 H50C 109.4 . . ?
H50B C50 H50C 109.4 . . ?
C51 N5 C50 117.4(12) . . ?
C51 N5 H5A 108.2 . . ?
C50 N5 H5A 108.4 . . ?
C51 N5 H5B 107.6 . . ?
C50 N5 H5B 107.6 . . ?
H5A N5 H5B 107.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.127
