# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1482265'
_audit_update_record             
;
2016-09-02 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H132 Cd2 Fe2 N10 Na O38'
_chemical_formula_weight         2417.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   24.5760(19)
_cell_length_b                   12.4160(10)
_cell_length_c                   18.0940(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.534(6)
_cell_angle_gamma                90.00
_cell_volume                     5389.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      3.4440
_cell_measurement_theta_max      23.1350

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2506
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23610
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         29.34
_reflns_number_total             12480
_reflns_number_gt                5800
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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.

The distances of O1W...O11, O1W...O2 and O2W...O10 were restrained to 2.85+-0.01 
Å. The distance of Na1...O11 was restrained to 2.9+-0.01Å. 
The anisotropic displacement ellipsoids of Cd1...O13 and O atoms were 
rather elongated, which led us to use the DELU and SIMU restraints.
;





_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)+(0.1155P)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         12480
_refine_ls_number_parameters     569
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2849
_refine_ls_wR_factor_gt          0.2526
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.348
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13949(4) 0.26931(8) 0.07877(4) 0.0430(3) Uani 1 1 d . . .
Cd1 Cd 0.63076(3) 0.32710(8) 0.71056(5) 0.1043(4) Uani 1 1 d U . .
Na1 Na 0.5000 0.5000 0.5000 0.0835(14) Uani 1 2 d SD . .
C1 C -0.1663(3) 0.6540(6) -0.4787(4) 0.0545(18) Uani 1 1 d . . .
C2 C -0.1742(3) 0.5830(6) -0.4132(3) 0.0480(16) Uani 1 1 d . . .
C3 C -0.2244(3) 0.5376(6) -0.4122(4) 0.0584(19) Uani 1 1 d . . .
H3 H -0.2554 0.5524 -0.4506 0.070 Uiso 1 1 calc R . .
C4 C -0.2291(3) 0.4677(6) -0.3524(4) 0.0544(18) Uani 1 1 d . . .
C5 C -0.1832(3) 0.4512(6) -0.2936(3) 0.0484(16) Uani 1 1 d . . .
H5 H -0.1860 0.4049 -0.2542 0.058 Uiso 1 1 calc R . .
C6 C -0.1328(3) 0.5033(6) -0.2930(3) 0.0445(15) Uani 1 1 d . . .
C7 C -0.1288(3) 0.5680(5) -0.3542(3) 0.0452(15) Uani 1 1 d . . .
H7 H -0.0952 0.6016 -0.3554 0.054 Uiso 1 1 calc R . .
C8 C -0.2818(4) 0.4184(9) -0.3455(5) 0.078(3) Uani 1 1 d . . .
C9 C -0.0835(3) 0.4904(6) -0.2285(3) 0.0498(16) Uani 1 1 d . . .
H9A H -0.0520 0.4634 -0.2473 0.060 Uiso 1 1 calc R . .
H9B H -0.0734 0.5598 -0.2050 0.060 Uiso 1 1 calc R . .
C10 C -0.0538(3) 0.3951(5) -0.1133(3) 0.0452(15) Uani 1 1 d . . .
C11 C -0.0683(3) 0.3263(5) -0.0594(3) 0.0444(15) Uani 1 1 d . . .
H11 H -0.1047 0.3008 -0.0672 0.053 Uiso 1 1 calc R . .
C12 C -0.0301(3) 0.2947(5) 0.0053(3) 0.0394(14) Uani 1 1 d . . .
C13 C 0.0257(3) 0.3294(5) 0.0145(3) 0.0399(14) Uani 1 1 d . . .
C14 C 0.0398(3) 0.3997(5) -0.0406(3) 0.0424(14) Uani 1 1 d . . .
C15 C 0.0001(3) 0.4327(5) -0.1038(3) 0.0457(15) Uani 1 1 d . . .
H15 H 0.0098 0.4793 -0.1391 0.055 Uiso 1 1 calc R . .
C16 C -0.0479(3) 0.2176(5) 0.0627(3) 0.0458(15) Uani 1 1 d . . .
C17 C -0.1111(3) 0.1990(7) 0.0453(4) 0.0621(19) Uani 1 1 d . . .
H17A H -0.1204 0.1509 0.0822 0.093 Uiso 1 1 calc R . .
H17B H -0.1227 0.1680 -0.0043 0.093 Uiso 1 1 calc R . .
H17C H -0.1298 0.2665 0.0470 0.093 Uiso 1 1 calc R . .
C18 C -0.0200(4) 0.1083(6) 0.0580(5) 0.069(2) Uani 1 1 d . . .
H18A H -0.0308 0.0592 0.0932 0.104 Uiso 1 1 calc R . .
H18B H 0.0198 0.1171 0.0702 0.104 Uiso 1 1 calc R . .
H18C H -0.0314 0.0802 0.0076 0.104 Uiso 1 1 calc R . .
C19 C -0.0312(3) 0.2619(6) 0.1441(4) 0.0610(19) Uani 1 1 d . . .
H19A H -0.0430 0.2125 0.1784 0.092 Uiso 1 1 calc R . .
H19B H -0.0488 0.3304 0.1467 0.092 Uiso 1 1 calc R . .
H19C H 0.0085 0.2703 0.1580 0.092 Uiso 1 1 calc R . .
C20 C 0.0951(3) 0.4431(5) -0.0327(3) 0.0441(15) Uani 1 1 d . . .
H20 H 0.0991 0.5039 -0.0611 0.053 Uiso 1 1 calc R . .
C21 C 0.1913(3) 0.4616(6) 0.0220(4) 0.0533(17) Uani 1 1 d . . .
H21A H 0.1866 0.5312 -0.0029 0.064 Uiso 1 1 calc R . .
H21B H 0.2184 0.4203 0.0022 0.064 Uiso 1 1 calc R . .
C22 C 0.2104(3) 0.4754(6) 0.1075(4) 0.0588(19) Uani 1 1 d . . .
H22A H 0.2495 0.4952 0.1206 0.071 Uiso 1 1 calc R . .
H22B H 0.1889 0.5316 0.1252 0.071 Uiso 1 1 calc R . .
C23 C 0.2340(3) 0.3457(6) 0.2070(3) 0.0517(17) Uani 1 1 d . . .
H23 H 0.2616 0.3951 0.2274 0.062 Uiso 1 1 calc R . .
C24 C 0.2315(3) 0.2496(6) 0.2497(3) 0.0489(16) Uani 1 1 d . . .
C25 C 0.1928(3) 0.1659(6) 0.2258(3) 0.0471(16) Uani 1 1 d . . .
C26 C 0.1957(3) 0.0705(6) 0.2687(3) 0.0469(15) Uani 1 1 d . . .
C27 C 0.2362(3) 0.0656(6) 0.3344(4) 0.0564(18) Uani 1 1 d . . .
H27 H 0.2386 0.0034 0.3636 0.068 Uiso 1 1 calc R . .
C28 C 0.2734(3) 0.1481(7) 0.3595(4) 0.063(2) Uani 1 1 d . . .
C29 C 0.2718(3) 0.2414(7) 0.3178(4) 0.064(2) Uani 1 1 d . . .
H29 H 0.2967 0.2974 0.3342 0.077 Uiso 1 1 calc R . .
C30 C 0.1542(3) -0.0234(7) 0.2430(4) 0.064(2) Uani 1 1 d . . .
C31 C 0.1595(5) -0.0601(8) 0.1627(5) 0.098(3) Uani 1 1 d . . .
H31A H 0.1342 -0.1184 0.1461 0.147 Uiso 1 1 calc R . .
H31B H 0.1970 -0.0836 0.1644 0.147 Uiso 1 1 calc R . .
H31C H 0.1507 -0.0009 0.1280 0.147 Uiso 1 1 calc R . .
C32 C 0.0967(4) 0.0147(9) 0.2436(5) 0.086(3) Uani 1 1 d . . .
H32A H 0.0706 -0.0427 0.2277 0.129 Uiso 1 1 calc R . .
H32B H 0.0874 0.0746 0.2097 0.129 Uiso 1 1 calc R . .
H32C H 0.0950 0.0367 0.2939 0.129 Uiso 1 1 calc R . .
C33 C 0.1672(4) -0.1189(8) 0.2968(5) 0.083(3) Uani 1 1 d . . .
H33A H 0.1411 -0.1759 0.2795 0.125 Uiso 1 1 calc R . .
H33B H 0.1642 -0.0971 0.3467 0.125 Uiso 1 1 calc R . .
H33C H 0.2043 -0.1438 0.2981 0.125 Uiso 1 1 calc R . .
C34 C 0.3420(5) 0.2206(9) 0.4597(5) 0.100(4) Uani 1 1 d . . .
H34A H 0.3176 0.2772 0.4703 0.120 Uiso 1 1 calc R . .
H34B H 0.3635 0.2483 0.4248 0.120 Uiso 1 1 calc R . .
C35 C 0.3805(4) 0.1831(8) 0.5324(5) 0.079(3) Uani 1 1 d . . .
C36 C 0.3658(4) 0.1088(9) 0.5801(5) 0.089(3) Uani 1 1 d . . .
H36 H 0.3308 0.0770 0.5669 0.106 Uiso 1 1 calc R . .
C37 C 0.4012(3) 0.0792(9) 0.6472(4) 0.080(3) Uani 1 1 d . . .
C38 C 0.4517(3) 0.1311(8) 0.6692(5) 0.080(3) Uani 1 1 d . . .
H38 H 0.4752 0.1142 0.7153 0.096 Uiso 1 1 calc R . .
C39 C 0.4674(4) 0.2073(8) 0.6235(5) 0.080(3) Uani 1 1 d . . .
C40 C 0.4324(4) 0.2333(8) 0.5547(5) 0.078(2) Uani 1 1 d . . .
H40 H 0.4435 0.2843 0.5234 0.093 Uiso 1 1 calc R . .
C41 C 0.3854(4) -0.0081(10) 0.6947(5) 0.090(3) Uani 1 1 d . . .
C42 C 0.5235(5) 0.2568(11) 0.6479(6) 0.099(3) Uani 1 1 d . . .
N1 N 0.1389(2) 0.4053(5) 0.0098(3) 0.0495(14) Uani 1 1 d . . .
N2 N 0.2015(2) 0.3708(4) 0.1428(3) 0.0464(13) Uani 1 1 d . . .
O1 O -0.2831(3) 0.3501(6) -0.2949(4) 0.1011(19) Uani 1 1 d U . .
O3 O -0.2063(2) 0.6948(5) -0.5225(3) 0.0728(14) Uani 1 1 d U . .
O2W' O 0.4319(10) 0.390(2) 0.3856(14) 0.104(3) Uiso 0.30 1 d PU . .
O2W O 0.4796(3) 0.4736(7) 0.3804(4) 0.0728(17) Uani 0.70 1 d PDU . .
O4 O -0.1175(2) 0.6673(4) -0.4897(3) 0.0645(13) Uani 1 1 d U . .
O5 O -0.09597(19) 0.4185(4) -0.1747(2) 0.0573(12) Uani 1 1 d U . .
O6 O 0.06369(18) 0.3001(4) 0.0758(2) 0.0462(10) Uani 1 1 d U . .
O7 O 0.15381(19) 0.1776(4) 0.1630(2) 0.0524(11) Uani 1 1 d U . .
O8 O 0.3106(3) 0.1304(5) 0.4283(3) 0.0841(15) Uani 1 1 d U . .
O9 O 0.3518(4) -0.0797(8) 0.6680(5) 0.129(3) Uani 1 1 d U . .
O12 O 0.5513(4) 0.2391(8) 0.7117(6) 0.134(2) Uani 1 1 d U . .
O13 O 0.6692(8) 0.1654(19) 0.7888(13) 0.157(4) Uani 0.50 1 d PU . .
O13' O 0.6591(9) 0.1447(19) 0.7180(14) 0.162(5) Uani 0.50 1 d PU . .
O1W O 0.4228(3) 0.5309(8) 0.4722(5) 0.141(3) Uani 1 1 d DU . .
O11 O 0.4615(3) 0.6839(6) 0.3963(4) 0.117(2) Uani 1 1 d DU . .
O2 O 0.3222(3) 0.5574(8) 0.3870(5) 0.127(2) Uani 1 1 d DU . .
O10 O 0.4078(3) 0.5183(7) 0.2575(4) 0.116(2) Uani 1 1 d DU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.874(4) . ?
Fe1 O6 1.891(4) . ?
Fe1 O4 2.029(5) 2_544 ?
Fe1 N1 2.097(6) . ?
Fe1 N2 2.118(5) . ?
Fe1 O3 2.305(6) 2_544 ?
Fe1 C1 2.506(8) 2_544 ?
Cd1 O1 2.159(7) 1_656 ?
Cd1 O12 2.241(9) . ?
Cd1 O10 2.269(8) 3_666 ?
Cd1 O13' 2.36(2) . ?
Cd1 O9 2.438(7) 2_656 ?
Cd1 O13 2.52(2) . ?
Cd1 O11 2.645(7) 3_666 ?
Cd1 C41 2.753(10) 2_656 ?
Na1 O1W 1.893(8) 3_666 ?
Na1 O1W 1.893(8) . ?
Na1 O2W 2.138(7) . ?
Na1 O2W 2.138(7) 3_666 ?
Na1 O2W' 2.73(3) 3_666 ?
Na1 O2W' 2.73(2) . ?
C1 O3 1.231(8) . ?
C1 O4 1.268(9) . ?
C1 C2 1.523(10) . ?
C1 Fe1 2.506(8) 2_554 ?
C2 C3 1.361(10) . ?
C2 C7 1.379(9) . ?
C3 C4 1.411(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(9) . ?
C4 C8 1.460(12) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(9) . ?
C6 C9 1.497(8) . ?
C7 H7 0.9300 . ?
C8 O2 1.149(10) 3_565 ?
C8 O1 1.254(11) . ?
C9 O5 1.403(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.374(7) . ?
C10 C15 1.379(9) . ?
C10 C11 1.400(9) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(9) . ?
C12 C16 1.544(9) . ?
C13 O6 1.336(7) . ?
C13 C14 1.423(9) . ?
C14 C15 1.394(8) . ?
C14 C20 1.441(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.534(10) . ?
C16 C18 1.531(10) . ?
C16 C19 1.543(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N1 1.269(8) . ?
C20 H20 0.9300 . ?
C21 N1 1.440(8) . ?
C21 C22 1.525(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N2 1.485(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N2 1.297(8) . ?
C23 C24 1.429(10) . ?
C23 H23 0.9300 . ?
C24 C29 1.408(9) . ?
C24 C25 1.412(10) . ?
C25 O7 1.325(7) . ?
C25 C26 1.409(9) . ?
C26 C27 1.377(9) . ?
C26 C30 1.552(10) . ?
C27 C28 1.383(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(11) . ?
C28 O8 1.392(8) . ?
C29 H29 0.9300 . ?
C30 C32 1.494(12) . ?
C30 C33 1.523(11) . ?
C30 C31 1.554(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O8 1.408(11) . ?
C34 C35 1.517(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.364(12) . ?
C35 C40 1.396(12) . ?
C36 C37 1.382(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(11) . ?
C37 C41 1.485(14) . ?
C38 C39 1.365(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(12) . ?
C39 C42 1.486(13) . ?
C40 H40 0.9300 . ?
C41 O10 1.158(10) 4_566 ?
C41 O9 1.237(12) . ?
C41 Cd1 2.753(10) 2_646 ?
C42 O11 1.201(12) 3_666 ?
C42 O12 1.228(12) . ?
O1 Cd1 2.159(7) 1_454 ?
O3 Fe1 2.305(6) 2_554 ?
O2W' O2W 1.58(3) . ?
O4 Fe1 2.029(5) 2_554 ?
O9 Cd1 2.438(7) 2_646 ?
O13 O13' 1.28(3) . ?
O11 C42 1.201(12) 3_666 ?
O11 Cd1 2.645(7) 3_666 ?
O2 C8 1.149(10) 3_565 ?
O10 C41 1.158(10) 4_565 ?
O10 Cd1 2.269(8) 3_666 ?

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 O6 98.9(2) . . ?
O7 Fe1 O4 103.8(2) . 2_544 ?
O6 Fe1 O4 90.7(2) . 2_544 ?
O7 Fe1 N1 161.6(2) . . ?
O6 Fe1 N1 86.6(2) . . ?
O4 Fe1 N1 93.6(2) 2_544 . ?
O7 Fe1 N2 86.00(19) . . ?
O6 Fe1 N2 118.9(2) . . ?
O4 Fe1 N2 147.4(2) 2_544 . ?
N1 Fe1 N2 76.0(2) . . ?
O7 Fe1 O3 95.1(2) . 2_544 ?
O6 Fe1 O3 149.38(18) . 2_544 ?
O4 Fe1 O3 59.4(2) 2_544 2_544 ?
N1 Fe1 O3 88.5(2) . 2_544 ?
N2 Fe1 O3 89.0(2) . 2_544 ?
O7 Fe1 C1 102.0(2) . 2_544 ?
O6 Fe1 C1 120.4(2) . 2_544 ?
O4 Fe1 C1 30.2(2) 2_544 2_544 ?
N1 Fe1 C1 89.9(2) . 2_544 ?
N2 Fe1 C1 117.7(2) . 2_544 ?
O3 Fe1 C1 29.3(2) 2_544 2_544 ?
O1 Cd1 O12 158.3(3) 1_656 . ?
O1 Cd1 O10 111.5(3) 1_656 3_666 ?
O12 Cd1 O10 89.9(3) . 3_666 ?
O1 Cd1 O13' 81.4(6) 1_656 . ?
O12 Cd1 O13' 77.2(6) . . ?
O10 Cd1 O13' 158.3(7) 3_666 . ?
O1 Cd1 O9 89.8(3) 1_656 2_656 ?
O12 Cd1 O9 101.9(4) . 2_656 ?
O10 Cd1 O9 51.0(3) 3_666 2_656 ?
O13' Cd1 O9 114.3(6) . 2_656 ?
O1 Cd1 O13 83.1(5) 1_656 . ?
O12 Cd1 O13 80.0(5) . . ?
O10 Cd1 O13 131.1(6) 3_666 . ?
O13' Cd1 O13 30.1(7) . . ?
O9 Cd1 O13 84.3(6) 2_656 . ?
O1 Cd1 O11 131.9(3) 1_656 3_666 ?
O12 Cd1 O11 51.0(3) . 3_666 ?
O10 Cd1 O11 83.7(3) 3_666 3_666 ?
O13' Cd1 O11 100.8(6) . 3_666 ?
O9 Cd1 O11 129.7(3) 2_656 3_666 ?
O13 Cd1 O11 121.8(5) . 3_666 ?
O1 Cd1 C41 101.8(3) 1_656 2_656 ?
O12 Cd1 C41 96.5(4) . 2_656 ?
O10 Cd1 C41 24.3(3) 3_666 2_656 ?
O13' Cd1 C41 139.2(7) . 2_656 ?
O9 Cd1 C41 26.7(2) 2_656 2_656 ?
O13 Cd1 C41 109.2(6) . 2_656 ?
O11 Cd1 C41 106.1(3) 3_666 2_656 ?
O1W Na1 O1W 180.000(1) 3_666 . ?
O1W Na1 O2W 103.8(3) 3_666 . ?
O1W Na1 O2W 76.2(3) . . ?
O1W Na1 O2W 76.2(3) 3_666 3_666 ?
O1W Na1 O2W 103.8(3) . 3_666 ?
O2W Na1 O2W 180.000(1) . 3_666 ?
O1W Na1 O2W' 59.1(6) 3_666 3_666 ?
O1W Na1 O2W' 120.9(6) . 3_666 ?
O2W Na1 O2W' 144.6(5) . 3_666 ?
O2W Na1 O2W' 35.4(5) 3_666 3_666 ?
O1W Na1 O2W' 120.9(6) 3_666 . ?
O1W Na1 O2W' 59.1(6) . . ?
O2W Na1 O2W' 35.4(5) . . ?
O2W Na1 O2W' 144.6(5) 3_666 . ?
O2W' Na1 O2W' 180.000(2) 3_666 . ?
O3 C1 O4 119.8(7) . . ?
O3 C1 C2 121.3(7) . . ?
O4 C1 C2 118.9(6) . . ?
O3 C1 Fe1 66.3(4) . 2_554 ?
O4 C1 Fe1 53.6(3) . 2_554 ?
C2 C1 Fe1 172.3(5) . 2_554 ?
C3 C2 C7 121.1(6) . . ?
C3 C2 C1 121.4(6) . . ?
C7 C2 C1 117.5(6) . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 C8 117.4(7) . . ?
C3 C4 C8 123.0(7) . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 C9 120.0(6) . . ?
C5 C6 C9 121.5(6) . . ?
C2 C7 C6 120.7(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O2 C8 O1 119.9(10) 3_565 . ?
O2 C8 C4 119.4(10) 3_565 . ?
O1 C8 C4 120.7(8) . . ?
O5 C9 C6 110.4(5) . . ?
O5 C9 H9A 109.6 . . ?
C6 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C6 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C15 124.4(5) . . ?
O5 C10 C11 115.5(5) . . ?
C15 C10 C11 120.1(5) . . ?
C12 C11 C10 122.2(6) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 C16 120.3(6) . . ?
C13 C12 C16 121.3(5) . . ?
O6 C13 C12 120.0(5) . . ?
O6 C13 C14 121.1(5) . . ?
C12 C13 C14 118.8(5) . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 C20 116.7(5) . . ?
C13 C14 C20 121.8(5) . . ?
C10 C15 C14 119.0(6) . . ?
C10 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C18 107.6(6) . . ?
C17 C16 C19 107.3(6) . . ?
C18 C16 C19 109.9(6) . . ?
C17 C16 C12 112.1(5) . . ?
C18 C16 C12 108.5(5) . . ?
C19 C16 C12 111.5(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C14 125.4(6) . . ?
N1 C20 H20 117.3 . . ?
C14 C20 H20 117.3 . . ?
N1 C21 C22 106.2(5) . . ?
N1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
N1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
N2 C22 C21 107.2(5) . . ?
N2 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
N2 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
N2 C23 C24 126.4(6) . . ?
N2 C23 H23 116.8 . . ?
C24 C23 H23 116.8 . . ?
C29 C24 C25 120.9(7) . . ?
C29 C24 C23 115.4(6) . . ?
C25 C24 C23 123.7(6) . . ?
O7 C25 C26 120.3(6) . . ?
O7 C25 C24 119.6(6) . . ?
C26 C25 C24 120.0(5) . . ?
C27 C26 C25 117.0(6) . . ?
C27 C26 C30 122.0(6) . . ?
C25 C26 C30 121.0(6) . . ?
C26 C27 C28 123.7(7) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C29 C28 O8 123.9(7) . . ?
C29 C28 C27 120.2(6) . . ?
O8 C28 C27 115.9(7) . . ?
C28 C29 C24 118.1(7) . . ?
C28 C29 H29 120.9 . . ?
C24 C29 H29 120.9 . . ?
C32 C30 C33 108.0(7) . . ?
C32 C30 C31 111.8(7) . . ?
C33 C30 C31 108.7(8) . . ?
C32 C30 C26 108.7(7) . . ?
C33 C30 C26 111.1(6) . . ?
C31 C30 C26 108.5(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 C35 106.9(8) . . ?
O8 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O8 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C40 118.0(7) . . ?
C36 C35 C34 123.6(8) . . ?
C40 C35 C34 118.2(8) . . ?
C35 C36 C37 122.3(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 118.9(8) . . ?
C38 C37 C41 120.5(7) . . ?
C36 C37 C41 120.6(8) . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.1(7) . . ?
C38 C39 C42 118.2(8) . . ?
C40 C39 C42 121.6(9) . . ?
C35 C40 C39 120.3(8) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
O10 C41 O9 116.0(10) 4_566 . ?
O10 C41 C37 121.3(10) 4_566 . ?
O9 C41 C37 122.3(8) . . ?
O10 C41 Cd1 53.7(6) 4_566 2_646 ?
O9 C41 Cd1 62.3(6) . 2_646 ?
C37 C41 Cd1 173.3(6) . 2_646 ?
O11 C42 O12 123.1(11) 3_666 . ?
O11 C42 C39 117.1(10) 3_666 . ?
O12 C42 C39 119.8(11) . . ?
C20 N1 C21 121.7(6) . . ?
C20 N1 Fe1 123.6(5) . . ?
C21 N1 Fe1 114.2(4) . . ?
C23 N2 C22 118.5(5) . . ?
C23 N2 Fe1 125.3(5) . . ?
C22 N2 Fe1 116.1(4) . . ?
C8 O1 Cd1 107.7(6) . 1_454 ?
C1 O3 Fe1 84.4(5) . 2_554 ?
O2W O2W' Na1 51.5(7) . . ?
O2W' O2W Na1 93.1(9) . . ?
C1 O4 Fe1 96.2(4) . 2_554 ?
C10 O5 C9 117.1(5) . . ?
C13 O6 Fe1 125.8(4) . . ?
C25 O7 Fe1 137.5(4) . . ?
C28 O8 C34 115.5(6) . . ?
C41 O9 Cd1 91.0(6) . 2_646 ?
C42 O12 Cd1 102.3(8) . . ?
O13' O13 Cd1 68.2(15) . . ?
O13 O13' Cd1 81.7(17) . . ?
C42 O11 Cd1 83.3(6) 3_666 3_666 ?
C41 O10 Cd1 102.0(7) 4_565 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 18.5(10) . . . . ?
O4 C1 C2 C3 -158.6(7) . . . . ?
Fe1 C1 C2 C3 -169(3) 2_554 . . . ?
O3 C1 C2 C7 -160.3(7) . . . . ?
O4 C1 C2 C7 22.6(9) . . . . ?
Fe1 C1 C2 C7 12(4) 2_554 . . . ?
C7 C2 C3 C4 -4.6(10) . . . . ?
C1 C2 C3 C4 176.6(7) . . . . ?
C2 C3 C4 C5 3.4(11) . . . . ?
C2 C3 C4 C8 177.8(7) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C8 C4 C5 C6 -174.4(7) . . . . ?
C4 C5 C6 C7 -3.0(10) . . . . ?
C4 C5 C6 C9 177.2(6) . . . . ?
C3 C2 C7 C6 1.9(10) . . . . ?
C1 C2 C7 C6 -179.2(6) . . . . ?
C5 C6 C7 C2 1.9(10) . . . . ?
C9 C6 C7 C2 -178.3(6) . . . . ?
C5 C4 C8 O2 168.8(9) . . . 3_565 ?
C3 C4 C8 O2 -5.7(14) . . . 3_565 ?
C5 C4 C8 O1 -11.3(12) . . . . ?
C3 C4 C8 O1 174.1(8) . . . . ?
C7 C6 C9 O5 -177.6(6) . . . . ?
C5 C6 C9 O5 2.2(9) . . . . ?
O5 C10 C11 C12 179.6(6) . . . . ?
C15 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C13 -3.3(9) . . . . ?
C10 C11 C12 C16 -179.3(6) . . . . ?
C11 C12 C13 O6 -179.6(6) . . . . ?
C16 C12 C13 O6 -3.6(9) . . . . ?
C11 C12 C13 C14 3.4(8) . . . . ?
C16 C12 C13 C14 179.4(6) . . . . ?
O6 C13 C14 C15 -178.5(6) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
O6 C13 C14 C20 -0.5(9) . . . . ?
C12 C13 C14 C20 176.4(6) . . . . ?
O5 C10 C15 C14 -177.4(6) . . . . ?
C11 C10 C15 C14 1.0(10) . . . . ?
C13 C14 C15 C10 -0.7(10) . . . . ?
C20 C14 C15 C10 -178.8(6) . . . . ?
C11 C12 C16 C17 -9.2(8) . . . . ?
C13 C12 C16 C17 174.9(6) . . . . ?
C11 C12 C16 C18 109.4(7) . . . . ?
C13 C12 C16 C18 -66.5(8) . . . . ?
C11 C12 C16 C19 -129.5(6) . . . . ?
C13 C12 C16 C19 54.6(8) . . . . ?
C15 C14 C20 N1 -162.9(6) . . . . ?
C13 C14 C20 N1 19.1(10) . . . . ?
N1 C21 C22 N2 44.8(8) . . . . ?
N2 C23 C24 C29 179.7(7) . . . . ?
N2 C23 C24 C25 1.4(12) . . . . ?
C29 C24 C25 O7 177.2(6) . . . . ?
C23 C24 C25 O7 -4.6(10) . . . . ?
C29 C24 C25 C26 -2.7(10) . . . . ?
C23 C24 C25 C26 175.5(6) . . . . ?
O7 C25 C26 C27 -178.0(6) . . . . ?
C24 C25 C26 C27 1.9(10) . . . . ?
O7 C25 C26 C30 1.0(10) . . . . ?
C24 C25 C26 C30 -179.1(6) . . . . ?
C25 C26 C27 C28 -0.3(11) . . . . ?
C30 C26 C27 C28 -179.3(7) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C26 C27 C28 O8 178.3(7) . . . . ?
O8 C28 C29 C24 -178.9(7) . . . . ?
C27 C28 C29 C24 0.0(12) . . . . ?
C25 C24 C29 C28 1.7(11) . . . . ?
C23 C24 C29 C28 -176.7(7) . . . . ?
C27 C26 C30 C32 115.5(8) . . . . ?
C25 C26 C30 C32 -63.5(8) . . . . ?
C27 C26 C30 C33 -3.3(10) . . . . ?
C25 C26 C30 C33 177.8(7) . . . . ?
C27 C26 C30 C31 -122.7(8) . . . . ?
C25 C26 C30 C31 58.3(10) . . . . ?
O8 C34 C35 C36 -36.4(15) . . . . ?
O8 C34 C35 C40 148.6(10) . . . . ?
C40 C35 C36 C37 -2.7(16) . . . . ?
C34 C35 C36 C37 -177.6(11) . . . . ?
C35 C36 C37 C38 4.1(16) . . . . ?
C35 C36 C37 C41 -175.2(10) . . . . ?
C36 C37 C38 C39 -2.8(16) . . . . ?
C41 C37 C38 C39 176.5(10) . . . . ?
C37 C38 C39 C40 0.3(16) . . . . ?
C37 C38 C39 C42 -176.9(10) . . . . ?
C36 C35 C40 C39 0.1(15) . . . . ?
C34 C35 C40 C39 175.3(10) . . . . ?
C38 C39 C40 C35 1.1(16) . . . . ?
C42 C39 C40 C35 178.2(10) . . . . ?
C38 C37 C41 O10 17.9(17) . . . 4_566 ?
C36 C37 C41 O10 -162.9(11) . . . 4_566 ?
C38 C37 C41 O9 -155.0(11) . . . . ?
C36 C37 C41 O9 24.3(17) . . . . ?
C38 C37 C41 Cd1 -23(7) . . . 2_646 ?
C36 C37 C41 Cd1 156(6) . . . 2_646 ?
C38 C39 C42 O11 173.3(11) . . . 3_666 ?
C40 C39 C42 O11 -3.9(17) . . . 3_666 ?
C38 C39 C42 O12 -9.1(17) . . . . ?
C40 C39 C42 O12 173.7(11) . . . . ?
C14 C20 N1 C21 -171.6(6) . . . . ?
C14 C20 N1 Fe1 -0.2(9) . . . . ?
C22 C21 N1 C20 124.3(6) . . . . ?
C22 C21 N1 Fe1 -47.9(7) . . . . ?
O7 Fe1 N1 C20 -132.3(7) . . . . ?
O6 Fe1 N1 C20 -23.9(5) . . . . ?
O4 Fe1 N1 C20 66.6(5) 2_544 . . . ?
N2 Fe1 N1 C20 -144.8(5) . . . . ?
O3 Fe1 N1 C20 125.8(5) 2_544 . . . ?
C1 Fe1 N1 C20 96.6(5) 2_544 . . . ?
O7 Fe1 N1 C21 39.7(9) . . . . ?
O6 Fe1 N1 C21 148.1(5) . . . . ?
O4 Fe1 N1 C21 -121.4(5) 2_544 . . . ?
N2 Fe1 N1 C21 27.2(4) . . . . ?
O3 Fe1 N1 C21 -62.2(4) 2_544 . . . ?
C1 Fe1 N1 C21 -91.4(5) 2_544 . . . ?
C24 C23 N2 C22 179.3(7) . . . . ?
C24 C23 N2 Fe1 -5.3(10) . . . . ?
C21 C22 N2 C23 151.0(6) . . . . ?
C21 C22 N2 Fe1 -24.8(7) . . . . ?
O7 Fe1 N2 C23 8.7(6) . . . . ?
O6 Fe1 N2 C23 106.7(6) . . . . ?
O4 Fe1 N2 C23 -100.8(6) 2_544 . . . ?
N1 Fe1 N2 C23 -175.2(6) . . . . ?
O3 Fe1 N2 C23 -86.5(6) 2_544 . . . ?
C1 Fe1 N2 C23 -92.8(6) 2_544 . . . ?
O7 Fe1 N2 C22 -175.8(5) . . . . ?
O6 Fe1 N2 C22 -77.8(5) . . . . ?
O4 Fe1 N2 C22 74.7(6) 2_544 . . . ?
N1 Fe1 N2 C22 0.3(5) . . . . ?
O3 Fe1 N2 C22 89.0(5) 2_544 . . . ?
C1 Fe1 N2 C22 82.7(5) 2_544 . . . ?
O2 C8 O1 Cd1 -12.8(12) 3_565 . . 1_454 ?
C4 C8 O1 Cd1 167.3(6) . . . 1_454 ?
O4 C1 O3 Fe1 -4.1(7) . . . 2_554 ?
C2 C1 O3 Fe1 178.8(6) . . . 2_554 ?
O1W Na1 O2W' O2W -68.8(10) 3_666 . . . ?
O1W Na1 O2W' O2W 111.2(10) . . . . ?
O2W Na1 O2W' O2W 180.000(2) 3_666 . . . ?
O2W' Na1 O2W' O2W 126(99) 3_666 . . . ?
O1W Na1 O2W O2W' 124.5(10) 3_666 . . . ?
O1W Na1 O2W O2W' -55.5(10) . . . . ?
O2W Na1 O2W O2W' -25(100) 3_666 . . . ?
O2W' Na1 O2W O2W' 180.000(2) 3_666 . . . ?
O3 C1 O4 Fe1 4.7(7) . . . 2_554 ?
C2 C1 O4 Fe1 -178.2(5) . . . 2_554 ?
C15 C10 O5 C9 -3.8(10) . . . . ?
C11 C10 O5 C9 177.8(6) . . . . ?
C6 C9 O5 C10 177.4(6) . . . . ?
C12 C13 O6 Fe1 144.9(5) . . . . ?
C14 C13 O6 Fe1 -38.2(8) . . . . ?
O7 Fe1 O6 C13 -154.6(5) . . . . ?
O4 Fe1 O6 C13 -50.6(5) 2_544 . . . ?
N1 Fe1 O6 C13 43.0(5) . . . . ?
N2 Fe1 O6 C13 115.0(5) . . . . ?
O3 Fe1 O6 C13 -38.3(7) 2_544 . . . ?
C1 Fe1 O6 C13 -44.9(5) 2_544 . . . ?
C26 C25 O7 Fe1 -165.4(5) . . . . ?
C24 C25 O7 Fe1 14.7(10) . . . . ?
O6 Fe1 O7 C25 -133.1(6) . . . . ?
O4 Fe1 O7 C25 133.9(6) 2_544 . . . ?
N1 Fe1 O7 C25 -26.6(11) . . . . ?
N2 Fe1 O7 C25 -14.5(6) . . . . ?
O3 Fe1 O7 C25 74.2(6) 2_544 . . . ?
C1 Fe1 O7 C25 103.0(7) 2_544 . . . ?
C29 C28 O8 C34 9.1(13) . . . . ?
C27 C28 O8 C34 -169.9(9) . . . . ?
C35 C34 O8 C28 -178.3(8) . . . . ?
O10 C41 O9 Cd1 1.2(11) 4_566 . . 2_646 ?
C37 C41 O9 Cd1 174.3(9) . . . 2_646 ?
O11 C42 O12 Cd1 -5.5(15) 3_666 . . . ?
C39 C42 O12 Cd1 177.1(9) . . . . ?
O1 Cd1 O12 C42 -104.1(10) 1_656 . . . ?
O10 Cd1 O12 C42 84.7(9) 3_666 . . . ?
O13' Cd1 O12 C42 -112.8(11) . . . . ?
O9 Cd1 O12 C42 134.6(9) 2_656 . . . ?
O13 Cd1 O12 C42 -143.4(11) . . . . ?
O11 Cd1 O12 C42 2.7(8) 3_666 . . . ?
C41 Cd1 O12 C42 108.1(9) 2_656 . . . ?
O1 Cd1 O13 O13' -84.7(14) 1_656 . . . ?
O12 Cd1 O13 O13' 81.6(14) . . . . ?
O10 Cd1 O13 O13' 162.6(12) 3_666 . . . ?
O9 Cd1 O13 O13' -175.2(14) 2_656 . . . ?
O11 Cd1 O13 O13' 50.9(16) 3_666 . . . ?
C41 Cd1 O13 O13' 175.1(13) 2_656 . . . ?
O1 Cd1 O13' O13 91.1(14) 1_656 . . . ?
O12 Cd1 O13' O13 -92.2(14) . . . . ?
O10 Cd1 O13' O13 -38(2) 3_666 . . . ?
O9 Cd1 O13' O13 5.3(16) 2_656 . . . ?
O11 Cd1 O13' O13 -137.8(13) 3_666 . . . ?
C41 Cd1 O13' O13 -7.1(19) 2_656 . . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.120

# 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 0.500 0.000 0.500 552 69 ' '
2 0.500 0.500 1.000 552 69 ' '
3 0.018 0.208 0.834 31 3 ' '
4 0.018 0.291 0.334 31 3 ' '
5 -0.018 0.708 0.666 31 3 ' '
6 0.982 0.791 0.166 31 3 ' '
_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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1482266'
_audit_update_record             
;
2016-09-02 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58 Fe N4 Na O17 Zn'
_chemical_formula_weight         1107.19

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'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   24.05(2)
_cell_length_b                   12.458(13)
_cell_length_c                   18.14(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.466(8)
_cell_angle_gamma                90.00
_cell_volume                     5263(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3855
_cell_measurement_theta_min      3.5100
_cell_measurement_theta_max      22.1700

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22406
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         29.30
_reflns_number_total             12190
_reflns_number_gt                4602
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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.

The distance of C37...C42 was restrained to 1.5+-0.01Å.
The distances of Na1...O2w and Na1...O2w were restrained to 2.6+-0.1Å. 
The anisotropic displacement ellipsoids of O2w'...O5 and O atoms were 
rather elongated, which led us to use the DELU and ISOR restraints.
;


_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)+(0.0716P)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         12190
_refine_ls_number_parameters     554
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2714
_refine_ls_wR_factor_gt          0.2424
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.307
_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
Na1 Na 1.08198(14) 0.0247(3) 1.1067(2) 0.0878(12) Uani 1 1 d D . .
Fe1 Fe 0.64219(4) 0.23009(8) 0.58440(5) 0.0395(3) Uani 1 1 d . . .
Zn1 Zn 0.14402(5) 0.16886(13) 0.23442(7) 0.1066(5) Uani 1 1 d . . .
C1 C 0.2066(3) 0.0682(8) 0.1378(5) 0.078(3) Uani 1 1 d . . .
C2 C 0.2630(3) 0.0226(6) 0.1363(3) 0.0474(18) Uani 1 1 d . . .
C3 C 0.2692(3) -0.0446(6) 0.0773(4) 0.0543(19) Uani 1 1 d . . .
H38 H 0.2376 -0.0602 0.0374 0.065 Uiso 1 1 calc R . .
C4 C 0.3220(3) -0.0875(5) 0.0783(3) 0.0401(16) Uani 1 1 d . . .
C5 C 0.3687(3) -0.0688(5) 0.1408(3) 0.0392(15) Uani 1 1 d . . .
H36 H 0.4040 -0.1005 0.1421 0.047 Uiso 1 1 calc R . .
C6 C 0.3634(3) -0.0038(5) 0.2007(3) 0.0390(15) Uani 1 1 d . . .
C7 C 0.3099(3) 0.0431(6) 0.1954(3) 0.0443(17) Uani 1 1 d . . .
H40 H 0.3058 0.0902 0.2334 0.053 Uiso 1 1 calc R . .
C8 C 0.3322(3) -0.1557(6) 0.0149(3) 0.0474(18) Uani 1 1 d . . .
C9 C 0.4137(3) 0.0105(6) 0.2660(3) 0.0453(17) Uani 1 1 d . . .
H34A H 0.4250 -0.0582 0.2903 0.054 Uiso 1 1 calc R . .
H34B H 0.4457 0.0387 0.2485 0.054 Uiso 1 1 calc R . .
C10 C 0.4442(3) 0.1057(5) 0.3838(3) 0.0386(15) Uani 1 1 d . . .
C11 C 0.4982(3) 0.0679(5) 0.3954(3) 0.0386(16) Uani 1 1 d . . .
H29 H 0.5080 0.0214 0.3606 0.046 Uiso 1 1 calc R . .
C12 C 0.5395(3) 0.1002(6) 0.4613(3) 0.0434(17) Uani 1 1 d . . .
C13 C 0.5249(3) 0.1711(5) 0.5156(3) 0.0362(15) Uani 1 1 d . . .
C14 C 0.4676(3) 0.2060(5) 0.5027(3) 0.0336(14) Uani 1 1 d . . .
C15 C 0.4282(3) 0.1732(5) 0.4365(3) 0.0359(15) Uani 1 1 d . . .
H27 H 0.3904 0.1969 0.4271 0.043 Uiso 1 1 calc R . .
C16 C 0.4488(3) 0.2835(5) 0.5576(3) 0.0380(15) Uani 1 1 d . . .
C17 C 0.4776(3) 0.3923(6) 0.5552(4) 0.063(2) Uani 1 1 d . . .
H32A H 0.5185 0.3831 0.5678 0.094 Uiso 1 1 calc R . .
H32B H 0.4674 0.4399 0.5913 0.094 Uiso 1 1 calc R . .
H32C H 0.4650 0.4222 0.5050 0.094 Uiso 1 1 calc R . .
C18 C 0.3849(3) 0.3025(6) 0.5384(4) 0.0539(19) Uani 1 1 d . . .
H33A H 0.3654 0.2354 0.5393 0.081 Uiso 1 1 calc R . .
H33B H 0.3728 0.3337 0.4886 0.081 Uiso 1 1 calc R . .
H33C H 0.3758 0.3504 0.5752 0.081 Uiso 1 1 calc R . .
C19 C 0.4661(3) 0.2365(6) 0.6420(3) 0.056(2) Uani 1 1 d . . .
H31A H 0.4479 0.1681 0.6430 0.083 Uiso 1 1 calc R . .
H31B H 0.4538 0.2852 0.6758 0.083 Uiso 1 1 calc R . .
H31C H 0.5070 0.2279 0.6580 0.083 Uiso 1 1 calc R . .
C20 C 0.5970(3) 0.0559(6) 0.4716(3) 0.0393(16) Uani 1 1 d . . .
H23 H 0.6011 -0.0047 0.4436 0.047 Uiso 1 1 calc R . .
C21 C 0.6961(3) 0.0385(6) 0.5306(3) 0.0450(17) Uani 1 1 d . . .
H22A H 0.7239 0.0794 0.5115 0.054 Uiso 1 1 calc R . .
H22B H 0.6914 -0.0314 0.5063 0.054 Uiso 1 1 calc R . .
C22 C 0.7156(3) 0.0271(6) 0.6167(3) 0.0459(17) Uani 1 1 d . . .
H21A H 0.6937 -0.0288 0.6338 0.055 Uiso 1 1 calc R . .
H21B H 0.7559 0.0077 0.6318 0.055 Uiso 1 1 calc R . .
C23 C 0.7403(3) 0.1566(6) 0.7158(3) 0.0488(18) Uani 1 1 d . . .
H20 H 0.7696 0.1085 0.7367 0.059 Uiso 1 1 calc R . .
C24 C 0.7373(3) 0.2513(5) 0.7579(3) 0.0436(17) Uani 1 1 d . . .
C25 C 0.7797(3) 0.2614(7) 0.8297(4) 0.064(2) Uani 1 1 d . . .
H11 H 0.8057 0.2063 0.8473 0.076 Uiso 1 1 calc R . .
C26 C 0.7810(3) 0.3527(7) 0.8709(4) 0.060(2) Uani 1 1 d . . .
C27 C 0.7425(3) 0.4346(6) 0.8450(4) 0.0520(18) Uani 1 1 d . . .
H15 H 0.7445 0.4963 0.8744 0.062 Uiso 1 1 calc R . .
C28 C 0.7004(3) 0.4286(6) 0.7762(3) 0.0467(17) Uani 1 1 d . . .
C29 C 0.6972(3) 0.3328(6) 0.7332(3) 0.0451(17) Uani 1 1 d . . .
C30 C 0.6573(3) 0.5218(6) 0.7498(4) 0.0523(19) Uani 1 1 d . . .
C31 C 0.6595(4) 0.5566(7) 0.6692(4) 0.082(3) Uani 1 1 d . . .
H19A H 0.6977 0.5802 0.6700 0.124 Uiso 1 1 calc R . .
H19B H 0.6330 0.6143 0.6524 0.124 Uiso 1 1 calc R . .
H19C H 0.6494 0.4969 0.6350 0.124 Uiso 1 1 calc R . .
C32 C 0.5970(3) 0.4830(8) 0.7480(4) 0.079(3) Uani 1 1 d . . .
H18A H 0.5701 0.5405 0.7315 0.118 Uiso 1 1 calc R . .
H18B H 0.5955 0.4602 0.7980 0.118 Uiso 1 1 calc R . .
H18C H 0.5872 0.4239 0.7132 0.118 Uiso 1 1 calc R . .
C33 C 0.6713(4) 0.6214(8) 0.8014(4) 0.082(3) Uani 1 1 d . . .
H17A H 0.7094 0.6459 0.8026 0.123 Uiso 1 1 calc R . .
H17B H 0.6692 0.6030 0.8520 0.123 Uiso 1 1 calc R . .
H17C H 0.6442 0.6773 0.7818 0.123 Uiso 1 1 calc R . .
C34 C 0.8520(4) 0.2824(8) 0.9731(5) 0.095(3) Uani 1 1 d . . .
H9A H 0.8750 0.2569 0.9397 0.114 Uiso 1 1 calc R . .
H9B H 0.8268 0.2246 0.9801 0.114 Uiso 1 1 calc R . .
C35 C 0.8908(3) 0.3134(7) 1.0490(4) 0.069(2) Uani 1 1 d . . .
C36 C 0.9447(3) 0.2646(8) 1.0702(5) 0.080(3) Uani 1 1 d . . .
H5 H 0.9557 0.2187 1.0359 0.096 Uiso 1 1 calc R . .
C37 C 0.9816(3) 0.2815(8) 1.1389(6) 0.085(3) Uani 1 1 d D . .
C38 C 0.9652(4) 0.3496(8) 1.1875(5) 0.078(3) Uani 1 1 d . . .
H3 H 0.9899 0.3615 1.2351 0.094 Uiso 1 1 calc R . .
C39 C 0.9148(4) 0.4003(8) 1.1692(5) 0.078(3) Uani 1 1 d . . .
C40 C 0.8762(3) 0.3818(8) 1.1007(5) 0.080(3) Uani 1 1 d . . .
H7 H 0.8405 0.4152 1.0893 0.096 Uiso 1 1 calc R . .
C41 C 0.8967(6) 0.4756(12) 1.2244(8) 0.131(5) Uani 1 1 d . . .
C42 C 1.0419(5) 0.2301(9) 1.1575(7) 0.121(5) Uani 1 1 d D . .
N1 N 0.7066(2) 0.1306(5) 0.6514(3) 0.0422(13) Uani 1 1 d . . .
N2 N 0.6421(2) 0.0944(4) 0.5165(3) 0.0406(13) Uani 1 1 d . . .
O1 O 0.2035(2) 0.1368(5) 0.1859(3) 0.0770(16) Uani 1 1 d U . .
O2 O 0.1637(3) 0.0264(7) 0.0931(4) 0.117(2) Uani 1 1 d U . .
O1W O 0.1877(5) 0.2726(11) 0.3176(7) 0.170(4) Uani 0.80 1 d PU . .
O3 O 0.2898(2) -0.1985(5) -0.0321(3) 0.0639(14) Uani 1 1 d U . .
O2W O 1.0732(5) 0.0667(11) 0.9983(6) 0.167(5) Uani 0.70 1 d PDU . .
O2W' O 1.0260(13) -0.141(2) 1.0787(17) 0.163(6) Uiso 0.30 1 d PDU . .
O4 O 0.3820(2) -0.1681(4) 0.0079(2) 0.0534(12) Uani 1 1 d U . .
O5 O 1.0523(4) 0.1725(9) 1.1055(5) 0.145(3) Uani 1 1 d U . .
O6 O 1.0692(4) 0.2347(8) 1.2171(6) 0.161(3) Uani 1 1 d U . .
O7 O 0.9285(4) 0.4756(8) 1.2891(5) 0.155(3) Uani 1 1 d U . .
O8 O 0.8608(4) 0.5416(8) 1.1991(5) 0.137(3) Uani 1 1 d U . .
O9 O 0.39964(18) 0.0829(4) 0.3196(2) 0.0541(12) Uani 1 1 d U . .
O10 O 0.8193(2) 0.3701(5) 0.9398(3) 0.0872(17) Uani 1 1 d U . .
O11 O 0.56406(17) 0.1968(3) 0.5783(2) 0.0377(10) Uani 1 1 d U . .
O12 O 0.65612(18) 0.3213(4) 0.6688(2) 0.0490(12) Uani 1 1 d U . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Na1 O2W' 2.443(19) . ?
Na1 O2W 1.996(12) . ?
Na1 O5 1.972(11) . ?
Na1 O2 2.041(8) 1_656 ?
Na1 O7 2.061(10) 2_747 ?
Na1 C42 2.961(12) . ?
Na1 C1 2.958(10) 1_656 ?
Na1 Zn1 3.015(5) 1_656 ?
Na1 C41 3.040(15) 2_747 ?
Fe1 O12 1.868(5) . ?
Fe1 O11 1.900(4) . ?
Fe1 O4 2.065(5) 2_655 ?
Fe1 N2 2.091(6) . ?
Fe1 N1 2.114(5) . ?
Fe1 O3 2.269(5) 2_655 ?
Fe1 C8 2.491(7) 2_655 ?
Zn1 O1 1.900(6) . ?
Zn1 O6 1.931(8) 1_454 ?
Zn1 O8 2.013(8) 2_646 ?
Zn1 O1W 2.063(10) . ?
Zn1 C42 2.617(10) 1_454 ?
Zn1 Na1 3.015(5) 1_454 ?
C1 O1 1.237(9) . ?
C1 O2 1.254(9) . ?
C1 C2 1.479(10) . ?
C1 Na1 2.957(10) 1_454 ?
C2 C7 1.371(8) . ?
C2 C3 1.394(9) . ?
C3 C4 1.374(9) . ?
C3 H38 0.9300 . ?
C4 C5 1.403(8) . ?
C4 C8 1.497(9) . ?
C5 C6 1.386(8) . ?
C5 H36 0.9300 . ?
C6 C7 1.396(9) . ?
C6 C9 1.477(8) . ?
C7 H40 0.9300 . ?
C8 O4 1.245(8) . ?
C8 O3 1.272(8) . ?
C8 Fe1 2.491(7) 2_645 ?
C9 O9 1.426(7) . ?
C9 H34A 0.9700 . ?
C9 H34B 0.9700 . ?
C10 C11 1.348(8) . ?
C10 O9 1.400(7) . ?
C10 C15 1.398(8) . ?
C11 C12 1.408(8) . ?
C11 H29 0.9300 . ?
C12 C13 1.431(9) . ?
C12 C20 1.456(9) . ?
C13 O11 1.321(7) . ?
C13 C14 1.408(8) . ?
C14 C15 1.392(8) . ?
C14 C16 1.533(8) . ?
C15 H27 0.9300 . ?
C16 C17 1.528(9) . ?
C16 C18 1.507(9) . ?
C16 C19 1.595(9) . ?
C17 H32A 0.9600 . ?
C17 H32B 0.9600 . ?
C17 H32C 0.9600 . ?
C18 H33A 0.9600 . ?
C18 H33B 0.9600 . ?
C18 H33C 0.9600 . ?
C19 H31A 0.9600 . ?
C19 H31B 0.9600 . ?
C19 H31C 0.9600 . ?
C20 N2 1.275(7) . ?
C20 H23 0.9300 . ?
C21 N2 1.440(8) . ?
C21 C22 1.521(8) . ?
C21 H22A 0.9700 . ?
C21 H22B 0.9700 . ?
C22 N1 1.475(8) . ?
C22 H21A 0.9700 . ?
C22 H21B 0.9700 . ?
C23 N1 1.285(7) . ?
C23 C24 1.418(9) . ?
C23 H20 0.9300 . ?
C24 C29 1.394(9) . ?
C24 C25 1.447(8) . ?
C25 C26 1.357(11) . ?
C25 H11 0.9300 . ?
C26 C27 1.379(10) . ?
C26 O10 1.373(8) . ?
C27 C28 1.398(8) . ?
C27 H15 0.9300 . ?
C28 C29 1.417(10) . ?
C28 C30 1.552(10) . ?
C29 O12 1.336(7) . ?
C30 C32 1.521(10) . ?
C30 C31 1.538(10) . ?
C30 C33 1.540(10) . ?
C31 H19A 0.9600 . ?
C31 H19B 0.9600 . ?
C31 H19C 0.9600 . ?
C32 H18A 0.9600 . ?
C32 H18B 0.9600 . ?
C32 H18C 0.9600 . ?
C33 H17A 0.9600 . ?
C33 H17B 0.9600 . ?
C33 H17C 0.9600 . ?
C34 O10 1.393(9) . ?
C34 C35 1.508(10) . ?
C34 H9A 0.9700 . ?
C34 H9B 0.9700 . ?
C35 C36 1.396(10) . ?
C35 C40 1.377(11) . ?
C36 C37 1.353(11) . ?
C36 H5 0.9300 . ?
C37 C38 1.349(12) . ?
C37 C42 1.545(9) . ?
C38 C39 1.335(11) . ?
C38 H3 0.9300 . ?
C39 C40 1.371(10) . ?
C39 C41 1.512(17) . ?
C40 H7 0.9300 . ?
C41 O8 1.197(14) . ?
C41 O7 1.231(12) . ?
C41 Na1 3.040(15) 2_757 ?
C42 O6 1.116(11) . ?
C42 O5 1.260(12) . ?
C42 Zn1 2.617(10) 1_656 ?
O2 Na1 2.041(8) 1_454 ?
O3 Fe1 2.269(5) 2_645 ?
O4 Fe1 2.065(5) 2_645 ?
O6 Zn1 1.931(8) 1_656 ?
O7 Na1 2.061(10) 2_757 ?
O8 Zn1 2.013(8) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2W' Na1 O2W 95.6(8) . . ?
O2W' Na1 O5 127.3(8) . . ?
O2W Na1 O5 78.2(4) . . ?
O2W' Na1 O2 118.7(8) . 1_656 ?
O2W Na1 O2 75.3(4) . 1_656 ?
O5 Na1 O2 110.2(4) . 1_656 ?
O2W' Na1 O7 75.7(8) . 2_747 ?
O2W Na1 O7 167.2(5) . 2_747 ?
O5 Na1 O7 99.3(4) . 2_747 ?
O2 Na1 O7 117.1(4) 1_656 2_747 ?
O2W' Na1 C42 126.0(8) . . ?
O2W Na1 C42 96.8(4) . . ?
O5 Na1 C42 18.6(3) . . ?
O2 Na1 C42 115.3(4) 1_656 . ?
O7 Na1 C42 81.2(4) 2_747 . ?
O2W' Na1 C1 132.3(8) . 1_656 ?
O2W Na1 C1 89.5(4) . 1_656 ?
O5 Na1 C1 100.2(4) . 1_656 ?
O2 Na1 C1 20.1(2) 1_656 1_656 ?
O7 Na1 C1 103.3(3) 2_747 1_656 ?
C42 Na1 C1 100.1(3) . 1_656 ?
O2W' Na1 Zn1 143.4(7) . 1_656 ?
O2W Na1 Zn1 120.8(4) . 1_656 ?
O5 Na1 Zn1 64.0(3) . 1_656 ?
O2 Na1 Zn1 77.3(2) 1_656 1_656 ?
O7 Na1 Zn1 67.8(3) 2_747 1_656 ?
C42 Na1 Zn1 51.9(2) . 1_656 ?
C1 Na1 Zn1 57.39(19) 1_656 1_656 ?
O2W' Na1 C41 89.2(8) . 2_747 ?
O2W Na1 C41 175.0(5) . 2_747 ?
O5 Na1 C41 99.7(4) . 2_747 ?
O2 Na1 C41 101.5(4) 1_656 2_747 ?
O7 Na1 C41 17.1(4) 2_747 2_747 ?
C42 Na1 C41 81.2(4) . 2_747 ?
C1 Na1 C41 86.4(3) 1_656 2_747 ?
Zn1 Na1 C41 54.5(3) 1_656 2_747 ?
O12 Fe1 O11 98.83(18) . . ?
O12 Fe1 O4 104.3(2) . 2_655 ?
O11 Fe1 O4 90.74(18) . 2_655 ?
O12 Fe1 N2 161.43(19) . . ?
O11 Fe1 N2 86.16(19) . . ?
O4 Fe1 N2 93.4(2) 2_655 . ?
O12 Fe1 N1 86.0(2) . . ?
O11 Fe1 N1 118.5(2) . . ?
O4 Fe1 N1 147.5(2) 2_655 . ?
N2 Fe1 N1 76.0(2) . . ?
O12 Fe1 O3 96.0(2) . 2_655 ?
O11 Fe1 O3 150.14(17) . 2_655 ?
O4 Fe1 O3 60.40(18) 2_655 2_655 ?
N2 Fe1 O3 88.0(2) . 2_655 ?
N1 Fe1 O3 88.2(2) . 2_655 ?
O12 Fe1 C8 102.6(2) . 2_655 ?
O11 Fe1 C8 120.1(2) . 2_655 ?
O4 Fe1 C8 29.89(19) 2_655 2_655 ?
N2 Fe1 C8 90.0(2) . 2_655 ?
N1 Fe1 C8 118.2(2) . 2_655 ?
O3 Fe1 C8 30.53(19) 2_655 2_655 ?
O1 Zn1 O6 142.5(4) . 1_454 ?
O1 Zn1 O8 106.0(4) . 2_646 ?
O6 Zn1 O8 103.9(4) 1_454 2_646 ?
O1 Zn1 O1W 99.5(4) . . ?
O6 Zn1 O1W 97.8(4) 1_454 . ?
O8 Zn1 O1W 98.7(5) 2_646 . ?
O1 Zn1 C42 122.0(3) . 1_454 ?
O6 Zn1 C42 22.6(4) 1_454 1_454 ?
O8 Zn1 C42 111.2(4) 2_646 1_454 ?
O1W Zn1 C42 116.4(4) . 1_454 ?
O1 Zn1 Na1 78.7(2) . 1_454 ?
O6 Zn1 Na1 82.3(3) 1_454 1_454 ?
O8 Zn1 Na1 84.2(3) 2_646 1_454 ?
O1W Zn1 Na1 177.0(4) . 1_454 ?
C42 Zn1 Na1 63.0(3) 1_454 1_454 ?
O1 C1 O2 124.0(8) . . ?
O1 C1 C2 119.7(7) . . ?
O2 C1 C2 116.0(8) . . ?
O1 C1 Na1 91.5(5) . 1_454 ?
O2 C1 Na1 34.0(4) . 1_454 ?
C2 C1 Na1 144.8(6) . 1_454 ?
C7 C2 C3 119.2(6) . . ?
C7 C2 C1 119.5(6) . . ?
C3 C2 C1 121.3(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H38 120.0 . . ?
C2 C3 H38 120.0 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 C8 122.6(6) . . ?
C5 C4 C8 117.6(6) . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H36 119.4 . . ?
C4 C5 H36 119.4 . . ?
C5 C6 C7 117.0(6) . . ?
C5 C6 C9 118.8(6) . . ?
C7 C6 C9 124.2(6) . . ?
C2 C7 C6 122.7(6) . . ?
C2 C7 H40 118.6 . . ?
C6 C7 H40 118.6 . . ?
O4 C8 O3 120.7(6) . . ?
O4 C8 C4 119.6(6) . . ?
O3 C8 C4 119.7(7) . . ?
O4 C8 Fe1 55.7(3) . 2_645 ?
O3 C8 Fe1 65.0(4) . 2_645 ?
C4 C8 Fe1 175.1(5) . 2_645 ?
O9 C9 C6 109.7(5) . . ?
O9 C9 H34A 109.7 . . ?
C6 C9 H34A 109.7 . . ?
O9 C9 H34B 109.7 . . ?
C6 C9 H34B 109.7 . . ?
H34A C9 H34B 108.2 . . ?
C11 C10 O9 124.5(5) . . ?
C11 C10 C15 121.4(5) . . ?
O9 C10 C15 114.0(5) . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H29 120.6 . . ?
C12 C11 H29 120.6 . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 C20 116.6(6) . . ?
C13 C12 C20 122.3(5) . . ?
O11 C13 C14 121.7(5) . . ?
O11 C13 C12 119.8(6) . . ?
C14 C13 C12 118.4(5) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C16 119.8(5) . . ?
C13 C14 C16 121.5(5) . . ?
C14 C15 C10 121.6(6) . . ?
C14 C15 H27 119.2 . . ?
C10 C15 H27 119.2 . . ?
C17 C16 C18 107.3(6) . . ?
C17 C16 C14 109.3(5) . . ?
C18 C16 C14 113.5(5) . . ?
C17 C16 C19 110.0(5) . . ?
C18 C16 C19 106.6(5) . . ?
C14 C16 C19 110.1(5) . . ?
C16 C17 H32A 109.5 . . ?
C16 C17 H32B 109.5 . . ?
H32A C17 H32B 109.5 . . ?
C16 C17 H32C 109.5 . . ?
H32A C17 H32C 109.5 . . ?
H32B C17 H32C 109.5 . . ?
C16 C18 H33A 109.5 . . ?
C16 C18 H33B 109.5 . . ?
H33A C18 H33B 109.5 . . ?
C16 C18 H33C 109.5 . . ?
H33A C18 H33C 109.5 . . ?
H33B C18 H33C 109.5 . . ?
C16 C19 H31A 109.5 . . ?
C16 C19 H31B 109.5 . . ?
H31A C19 H31B 109.5 . . ?
C16 C19 H31C 109.5 . . ?
H31A C19 H31C 109.5 . . ?
H31B C19 H31C 109.5 . . ?
N2 C20 C12 124.6(6) . . ?
N2 C20 H23 117.7 . . ?
C12 C20 H23 117.7 . . ?
N2 C21 C22 105.2(5) . . ?
N2 C21 H22A 110.7 . . ?
C22 C21 H22A 110.7 . . ?
N2 C21 H22B 110.7 . . ?
C22 C21 H22B 110.7 . . ?
H22A C21 H22B 108.8 . . ?
N1 C22 C21 108.4(5) . . ?
N1 C22 H21A 110.0 . . ?
C21 C22 H21A 110.0 . . ?
N1 C22 H21B 110.0 . . ?
C21 C22 H21B 110.0 . . ?
H21A C22 H21B 108.4 . . ?
N1 C23 C24 126.3(6) . . ?
N1 C23 H20 116.8 . . ?
C24 C23 H20 116.8 . . ?
C29 C24 C23 123.9(6) . . ?
C29 C24 C25 120.1(6) . . ?
C23 C24 C25 115.9(6) . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H11 120.6 . . ?
C24 C25 H11 120.6 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 O10 123.5(7) . . ?
C27 C26 O10 115.8(7) . . ?
C26 C27 C28 122.6(7) . . ?
C26 C27 H15 118.7 . . ?
C28 C27 H15 118.7 . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 C30 120.9(6) . . ?
C29 C28 C30 121.3(6) . . ?
O12 C29 C24 120.2(6) . . ?
O12 C29 C28 119.9(6) . . ?
C24 C29 C28 119.8(6) . . ?
C32 C30 C31 109.2(6) . . ?
C32 C30 C33 109.4(6) . . ?
C31 C30 C33 107.3(7) . . ?
C32 C30 C28 109.2(6) . . ?
C31 C30 C28 108.9(6) . . ?
C33 C30 C28 112.7(6) . . ?
C30 C31 H19A 109.5 . . ?
C30 C31 H19B 109.5 . . ?
H19A C31 H19B 109.5 . . ?
C30 C31 H19C 109.5 . . ?
H19A C31 H19C 109.5 . . ?
H19B C31 H19C 109.5 . . ?
C30 C32 H18A 109.5 . . ?
C30 C32 H18B 109.5 . . ?
H18A C32 H18B 109.5 . . ?
C30 C32 H18C 109.5 . . ?
H18A C32 H18C 109.5 . . ?
H18B C32 H18C 109.5 . . ?
C30 C33 H17A 109.5 . . ?
C30 C33 H17B 109.5 . . ?
H17A C33 H17B 109.5 . . ?
C30 C33 H17C 109.5 . . ?
H17A C33 H17C 109.5 . . ?
H17B C33 H17C 109.5 . . ?
O10 C34 C35 110.4(7) . . ?
O10 C34 H9A 109.6 . . ?
C35 C34 H9A 109.6 . . ?
O10 C34 H9B 109.6 . . ?
C35 C34 H9B 109.6 . . ?
H9A C34 H9B 108.1 . . ?
C36 C35 C40 117.4(7) . . ?
C36 C35 C34 117.4(8) . . ?
C40 C35 C34 125.1(8) . . ?
C37 C36 C35 122.3(8) . . ?
C37 C36 H5 118.8 . . ?
C35 C36 H5 118.8 . . ?
C36 C37 C38 118.0(7) . . ?
C36 C37 C42 120.0(9) . . ?
C38 C37 C42 121.9(8) . . ?
C39 C38 C37 122.1(7) . . ?
C39 C38 H3 119.0 . . ?
C37 C38 H3 119.0 . . ?
C38 C39 C40 120.8(8) . . ?
C38 C39 C41 121.6(8) . . ?
C40 C39 C41 117.5(9) . . ?
C39 C40 C35 119.4(8) . . ?
C39 C40 H7 120.3 . . ?
C35 C40 H7 120.3 . . ?
O8 C41 O7 125.6(16) . . ?
O8 C41 C39 118.1(11) . . ?
O7 C41 C39 114.7(13) . . ?
O8 C41 Na1 99.9(10) . 2_757 ?
O7 C41 Na1 29.6(7) . 2_757 ?
C39 C41 Na1 142.0(9) . 2_757 ?
O6 C42 O5 125.1(11) . . ?
O6 C42 C37 118.9(11) . . ?
O5 C42 C37 115.1(9) . . ?
O6 C42 Zn1 41.7(6) . 1_656 ?
O5 C42 Zn1 84.1(6) . 1_656 ?
C37 C42 Zn1 160.6(8) . 1_656 ?
O6 C42 Na1 100.8(8) . . ?
O5 C42 Na1 29.9(6) . . ?
C37 C42 Na1 130.7(7) . . ?
Zn1 C42 Na1 65.1(2) 1_656 . ?
C23 N1 C22 118.7(6) . . ?
C23 N1 Fe1 125.5(5) . . ?
C22 N1 Fe1 115.6(4) . . ?
C20 N2 C21 121.2(6) . . ?
C20 N2 Fe1 123.7(5) . . ?
C21 N2 Fe1 114.7(4) . . ?
C1 O1 Zn1 131.0(6) . . ?
C1 O2 Na1 126.0(6) . 1_454 ?
C8 O3 Fe1 84.5(4) . 2_645 ?
C8 O4 Fe1 94.4(4) . 2_645 ?
C42 O5 Na1 131.5(9) . . ?
C42 O6 Zn1 115.7(9) . 1_656 ?
C41 O7 Na1 133.3(10) . 2_757 ?
C41 O8 Zn1 117.1(9) . 2_656 ?
C10 O9 C9 115.6(5) . . ?
C26 O10 C34 116.7(7) . . ?
C13 O11 Fe1 125.8(4) . . ?
C29 O12 Fe1 136.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 10.7(14) . . . . ?
O2 C1 C2 C7 -163.2(8) . . . . ?
Na1 C1 C2 C7 -138.6(8) 1_454 . . . ?
O1 C1 C2 C3 -171.8(8) . . . . ?
O2 C1 C2 C3 14.3(13) . . . . ?
Na1 C1 C2 C3 38.9(14) 1_454 . . . ?
C7 C2 C3 C4 -1.2(11) . . . . ?
C1 C2 C3 C4 -178.7(8) . . . . ?
C2 C3 C4 C5 3.8(11) . . . . ?
C2 C3 C4 C8 -176.9(7) . . . . ?
C3 C4 C5 C6 -2.7(10) . . . . ?
C8 C4 C5 C6 178.0(6) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C4 C5 C6 C9 178.3(6) . . . . ?
C3 C2 C7 C6 -2.5(11) . . . . ?
C1 C2 C7 C6 175.0(7) . . . . ?
C5 C6 C7 C2 3.5(10) . . . . ?
C9 C6 C7 C2 -175.5(7) . . . . ?
C3 C4 C8 O4 160.5(7) . . . . ?
C5 C4 C8 O4 -20.2(10) . . . . ?
C3 C4 C8 O3 -18.1(11) . . . . ?
C5 C4 C8 O3 161.2(6) . . . . ?
C3 C4 C8 Fe1 178(6) . . . 2_645 ?
C5 C4 C8 Fe1 -3(6) . . . 2_645 ?
C5 C6 C9 O9 177.9(6) . . . . ?
C7 C6 C9 O9 -3.0(10) . . . . ?
O9 C10 C11 C12 177.7(6) . . . . ?
C15 C10 C11 C12 -1.8(10) . . . . ?
C10 C11 C12 C13 0.5(10) . . . . ?
C10 C11 C12 C20 179.2(6) . . . . ?
C11 C12 C13 O11 177.5(6) . . . . ?
C20 C12 C13 O11 -1.1(9) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C20 C12 C13 C14 -177.0(6) . . . . ?
O11 C13 C14 C15 -178.1(5) . . . . ?
C12 C13 C14 C15 -2.3(9) . . . . ?
O11 C13 C14 C16 5.3(9) . . . . ?
C12 C13 C14 C16 -178.9(6) . . . . ?
C13 C14 C15 C10 1.1(9) . . . . ?
C16 C14 C15 C10 177.7(6) . . . . ?
C11 C10 C15 C14 1.1(10) . . . . ?
O9 C10 C15 C14 -178.5(5) . . . . ?
C15 C14 C16 C17 -110.5(7) . . . . ?
C13 C14 C16 C17 66.1(7) . . . . ?
C15 C14 C16 C18 9.3(8) . . . . ?
C13 C14 C16 C18 -174.2(6) . . . . ?
C15 C14 C16 C19 128.7(6) . . . . ?
C13 C14 C16 C19 -54.8(7) . . . . ?
C11 C12 C20 N2 162.4(6) . . . . ?
C13 C12 C20 N2 -18.9(10) . . . . ?
N2 C21 C22 N1 -44.6(7) . . . . ?
N1 C23 C24 C29 -2.2(12) . . . . ?
N1 C23 C24 C25 178.9(7) . . . . ?
C29 C24 C25 C26 -2.3(11) . . . . ?
C23 C24 C25 C26 176.7(7) . . . . ?
C24 C25 C26 C27 0.0(12) . . . . ?
C24 C25 C26 O10 179.7(7) . . . . ?
C25 C26 C27 C28 0.3(12) . . . . ?
O10 C26 C27 C28 -179.4(7) . . . . ?
C26 C27 C28 C29 1.5(11) . . . . ?
C26 C27 C28 C30 179.0(7) . . . . ?
C23 C24 C29 O12 4.5(11) . . . . ?
C25 C24 C29 O12 -176.6(6) . . . . ?
C23 C24 C29 C28 -174.7(6) . . . . ?
C25 C24 C29 C28 4.1(10) . . . . ?
C27 C28 C29 O12 177.1(6) . . . . ?
C30 C28 C29 O12 -0.4(10) . . . . ?
C27 C28 C29 C24 -3.7(10) . . . . ?
C30 C28 C29 C24 178.9(6) . . . . ?
C27 C28 C30 C32 -114.8(7) . . . . ?
C29 C28 C30 C32 62.5(8) . . . . ?
C27 C28 C30 C31 126.0(7) . . . . ?
C29 C28 C30 C31 -56.7(9) . . . . ?
C27 C28 C30 C33 7.1(10) . . . . ?
C29 C28 C30 C33 -175.6(7) . . . . ?
O10 C34 C35 C36 -145.6(9) . . . . ?
O10 C34 C35 C40 38.0(14) . . . . ?
C40 C35 C36 C37 0.8(16) . . . . ?
C34 C35 C36 C37 -175.9(10) . . . . ?
C35 C36 C37 C38 -1.0(17) . . . . ?
C35 C36 C37 C42 -176.7(10) . . . . ?
C36 C37 C38 C39 -0.7(17) . . . . ?
C42 C37 C38 C39 174.9(11) . . . . ?
C37 C38 C39 C40 2.6(17) . . . . ?
C37 C38 C39 C41 179.4(11) . . . . ?
C38 C39 C40 C35 -2.7(16) . . . . ?
C41 C39 C40 C35 -179.7(10) . . . . ?
C36 C35 C40 C39 1.1(15) . . . . ?
C34 C35 C40 C39 177.5(9) . . . . ?
C38 C39 C41 O8 158.1(12) . . . . ?
C40 C39 C41 O8 -24.9(19) . . . . ?
C38 C39 C41 O7 -8.5(18) . . . . ?
C40 C39 C41 O7 168.4(11) . . . . ?
C38 C39 C41 Na1 -24(2) . . . 2_757 ?
C40 C39 C41 Na1 153.3(10) . . . 2_757 ?
C36 C37 C42 O6 -170.9(12) . . . . ?
C38 C37 C42 O6 14(2) . . . . ?
C36 C37 C42 O5 -1.1(18) . . . . ?
C38 C37 C42 O5 -176.6(12) . . . . ?
C36 C37 C42 Zn1 -172(2) . . . 1_656 ?
C38 C37 C42 Zn1 13(3) . . . 1_656 ?
C36 C37 C42 Na1 -31.9(16) . . . . ?
C38 C37 C42 Na1 152.6(9) . . . . ?
O2W' Na1 C42 O6 111.8(13) . . . . ?
O2W Na1 C42 O6 -146.2(11) . . . . ?
O5 Na1 C42 O6 -147.4(19) . . . . ?
O2 Na1 C42 O6 -69.3(11) 1_656 . . . ?
O7 Na1 C42 O6 46.6(10) 2_747 . . . ?
C1 Na1 C42 O6 -55.4(10) 1_656 . . . ?
Zn1 Na1 C42 O6 -22.0(9) 1_656 . . . ?
C41 Na1 C42 O6 29.3(10) 2_747 . . . ?
O2W' Na1 C42 O5 -100.8(15) . . . . ?
O2W Na1 C42 O5 1.3(12) . . . . ?
O2 Na1 C42 O5 78.1(12) 1_656 . . . ?
O7 Na1 C42 O5 -166.0(12) 2_747 . . . ?
C1 Na1 C42 O5 92.0(12) 1_656 . . . ?
Zn1 Na1 C42 O5 125.4(13) 1_656 . . . ?
C41 Na1 C42 O5 176.7(12) 2_747 . . . ?
O2W' Na1 C42 C37 -32.5(15) . . . . ?
O2W Na1 C42 C37 69.6(11) . . . . ?
O5 Na1 C42 C37 68.3(12) . . . . ?
O2 Na1 C42 C37 146.4(10) 1_656 . . . ?
O7 Na1 C42 C37 -97.6(11) 2_747 . . . ?
C1 Na1 C42 C37 160.3(10) 1_656 . . . ?
Zn1 Na1 C42 C37 -166.3(12) 1_656 . . . ?
C41 Na1 C42 C37 -115.0(11) 2_747 . . . ?
O2W' Na1 C42 Zn1 133.8(9) . . . 1_656 ?
O2W Na1 C42 Zn1 -124.1(4) . . . 1_656 ?
O5 Na1 C42 Zn1 -125.4(13) . . . 1_656 ?
O2 Na1 C42 Zn1 -47.3(4) 1_656 . . 1_656 ?
O7 Na1 C42 Zn1 68.7(3) 2_747 . . 1_656 ?
C1 Na1 C42 Zn1 -33.4(3) 1_656 . . 1_656 ?
C41 Na1 C42 Zn1 51.3(3) 2_747 . . 1_656 ?
C24 C23 N1 C22 -178.7(6) . . . . ?
C24 C23 N1 Fe1 7.0(10) . . . . ?
C21 C22 N1 C23 -149.9(6) . . . . ?
C21 C22 N1 Fe1 25.0(7) . . . . ?
O12 Fe1 N1 C23 -10.3(6) . . . . ?
O11 Fe1 N1 C23 -108.1(5) . . . . ?
O4 Fe1 N1 C23 100.3(6) 2_655 . . . ?
N2 Fe1 N1 C23 174.2(6) . . . . ?
O3 Fe1 N1 C23 85.8(6) 2_655 . . . ?
C8 Fe1 N1 C23 91.9(6) 2_655 . . . ?
O12 Fe1 N1 C22 175.3(5) . . . . ?
O11 Fe1 N1 C22 77.4(5) . . . . ?
O4 Fe1 N1 C22 -74.1(6) 2_655 . . . ?
N2 Fe1 N1 C22 -0.2(4) . . . . ?
O3 Fe1 N1 C22 -88.6(5) 2_655 . . . ?
C8 Fe1 N1 C22 -82.5(5) 2_655 . . . ?
C12 C20 N2 C21 172.2(6) . . . . ?
C12 C20 N2 Fe1 0.0(9) . . . . ?
C22 C21 N2 C20 -125.5(6) . . . . ?
C22 C21 N2 Fe1 47.4(6) . . . . ?
O12 Fe1 N2 C20 131.2(7) . . . . ?
O11 Fe1 N2 C20 24.8(5) . . . . ?
O4 Fe1 N2 C20 -65.7(5) 2_655 . . . ?
N1 Fe1 N2 C20 145.4(5) . . . . ?
O3 Fe1 N2 C20 -125.9(5) 2_655 . . . ?
C8 Fe1 N2 C20 -95.4(5) 2_655 . . . ?
O12 Fe1 N2 C21 -41.5(9) . . . . ?
O11 Fe1 N2 C21 -147.9(5) . . . . ?
O4 Fe1 N2 C21 121.6(4) 2_655 . . . ?
N1 Fe1 N2 C21 -27.3(4) . . . . ?
O3 Fe1 N2 C21 61.4(4) 2_655 . . . ?
C8 Fe1 N2 C21 91.9(5) 2_655 . . . ?
O2 C1 O1 Zn1 23.7(16) . . . . ?
C2 C1 O1 Zn1 -149.7(6) . . . . ?
Na1 C1 O1 Zn1 13.2(8) 1_454 . . . ?
O6 Zn1 O1 C1 -74.3(10) 1_454 . . . ?
O8 Zn1 O1 C1 67.4(9) 2_646 . . . ?
O1W Zn1 O1 C1 169.3(9) . . . . ?
C42 Zn1 O1 C1 -61.1(9) 1_454 . . . ?
Na1 Zn1 O1 C1 -13.2(8) 1_454 . . . ?
O1 C1 O2 Na1 -19.0(16) . . . 1_454 ?
C2 C1 O2 Na1 154.6(6) . . . 1_454 ?
O4 C8 O3 Fe1 2.9(6) . . . 2_645 ?
C4 C8 O3 Fe1 -178.5(6) . . . 2_645 ?
O3 C8 O4 Fe1 -3.2(7) . . . 2_645 ?
C4 C8 O4 Fe1 178.3(5) . . . 2_645 ?
O6 C42 O5 Na1 40(2) . . . . ?
C37 C42 O5 Na1 -128.9(9) . . . . ?
Zn1 C42 O5 Na1 48.0(11) 1_656 . . . ?
O2W' Na1 O5 C42 93.1(15) . . . . ?
O2W Na1 O5 C42 -178.7(13) . . . . ?
O2 Na1 O5 C42 -109.4(12) 1_656 . . . ?
O7 Na1 O5 C42 14.1(12) 2_747 . . . ?
C1 Na1 O5 C42 -91.4(12) 1_656 . . . ?
Zn1 Na1 O5 C42 -45.6(11) 1_656 . . . ?
C41 Na1 O5 C42 -3.3(12) 2_747 . . . ?
O5 C42 O6 Zn1 12(2) . . . 1_656 ?
C37 C42 O6 Zn1 -179.6(8) . . . 1_656 ?
Na1 C42 O6 Zn1 30.8(11) . . . 1_656 ?
O8 C41 O7 Na1 34(2) . . . 2_757 ?
C39 C41 O7 Na1 -161.0(9) . . . 2_757 ?
O7 C41 O8 Zn1 5(2) . . . 2_656 ?
C39 C41 O8 Zn1 -160.3(8) . . . 2_656 ?
Na1 C41 O8 Zn1 20.7(11) 2_757 . . 2_656 ?
C11 C10 O9 C9 3.0(10) . . . . ?
C15 C10 O9 C9 -177.4(6) . . . . ?
C6 C9 O9 C10 -178.5(5) . . . . ?
C25 C26 O10 C34 -10.1(12) . . . . ?
C27 C26 O10 C34 169.6(8) . . . . ?
C35 C34 O10 C26 -178.6(8) . . . . ?
C14 C13 O11 Fe1 -142.5(5) . . . . ?
C12 C13 O11 Fe1 41.8(8) . . . . ?
O12 Fe1 O11 C13 151.7(5) . . . . ?
O4 Fe1 O11 C13 47.1(5) 2_655 . . . ?
N2 Fe1 O11 C13 -46.3(5) . . . . ?
N1 Fe1 O11 C13 -118.1(5) . . . . ?
O3 Fe1 O11 C13 32.9(7) 2_655 . . . ?
C8 Fe1 O11 C13 41.4(5) 2_655 . . . ?
C24 C29 O12 Fe1 -14.8(10) . . . . ?
C28 C29 O12 Fe1 164.5(5) . . . . ?
O11 Fe1 O12 C29 133.3(6) . . . . ?
O4 Fe1 O12 C29 -133.6(6) 2_655 . . . ?
N2 Fe1 O12 C29 28.8(11) . . . . ?
N1 Fe1 O12 C29 15.1(6) . . . . ?
O3 Fe1 O12 C29 -72.7(6) 2_655 . . . ?
C8 Fe1 O12 C29 -102.9(6) 2_655 . . . ?

_diffrn_measured_fraction_theta_max 0.847
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.108

# 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 1.000 -0.257 0.238 1333 210 ' '
2 0.517 0.206 0.836 31 4 ' '
3 0.517 0.294 0.336 32 4 ' '
4 0.301 0.217 0.329 6 0 ' '
5 0.301 0.283 0.829 6 0 ' '
6 0.483 0.706 0.664 32 5 ' '
7 0.699 0.717 0.171 7 0 ' '
8 0.483 0.794 0.164 31 5 ' '
9 0.699 0.783 0.671 7 0 ' '
_platon_squeeze_details          
;
;

#=========================END

