# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_a-sr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H97 Fe2 N8 O12 Zn2'
_chemical_formula_weight         1809.27

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'
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   C2

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

_cell_length_a                   14.400(3)
_cell_length_b                   37.700(8)
_cell_length_c                   27.200(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.00(3)
_cell_angle_gamma                90.00
_cell_volume                     14542(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3772
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23666
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         24.39
_reflns_number_total             14901
_reflns_number_gt                8925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0873P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_number_reflns         14901
_refine_ls_number_parameters     803
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70006(9) 0.40655(3) 0.24046(4) 0.0784(4) Uani 1 1 d D . .
Zn2 Zn -0.19687(9) 0.61673(3) 0.25875(4) 0.0782(4) Uani 1 1 d U . .
Fe1 Fe 0.61249(14) 0.15513(4) -0.01437(5) 0.0933(6) Uani 1 1 d . . .
Fe2 Fe -0.38485(13) 0.36848(4) 0.48493(5) 0.0898(5) Uani 1 1 d . . .
O1 O 0.6570(6) 0.1065(2) -0.0049(2) 0.109(3) Uani 1 1 d U . .
O2 O 0.6960(6) 0.1711(2) 0.0458(3) 0.116(3) Uani 1 1 d U . .
O3 O 0.5000 0.1611(3) 0.0000 0.091(3) Uani 1 2 d S . .
O4 O -0.3473(6) 0.41681(17) 0.49180(19) 0.090(2) Uani 1 1 d . . .
O5 O -0.2966(6) 0.35379(17) 0.5401(3) 0.101(2) Uani 1 1 d . . .
O6 O -0.5000 0.3704(3) 0.5000 0.104(4) Uani 1 2 d S . .
O7 O 0.5875(6) 0.4259(2) 0.2569(3) 0.1091(12) Uani 1 1 d . . .
O8 O 0.5309(5) 0.4291(2) 0.1771(3) 0.1091(12) Uani 1 1 d . . .
O9 O 0.8043(5) 0.4407(2) 0.3018(2) 0.1091(12) Uani 1 1 d DU . .
O10 O 0.7641(5) 0.3888(2) 0.3055(2) 0.1091(12) Uani 1 1 d DU . .
O11 O -0.0278(7) 0.5984(3) 0.3229(3) 0.149(4) Uani 1 1 d . . .
O12 O -0.0820(5) 0.59714(14) 0.24063(19) 0.0698(15) Uani 1 1 d . . .
O13 O -0.2819(8) 0.6261(5) 0.1920(4) 0.210(6) Uani 1 1 d U . .
H13 H -0.3367 0.6215 0.1942 0.315 Uiso 1 1 calc R . .
N1 N 0.6231(7) 0.2073(2) -0.0431(3) 0.087(3) Uani 1 1 d . . .
N2 N 0.5946(7) 0.1484(2) -0.0922(3) 0.090(3) Uani 1 1 d . . .
N5 N -0.3875(6) 0.3754(2) 0.4091(3) 0.075(2) Uani 1 1 d . . .
N6 N -0.3843(8) 0.3173(2) 0.4611(3) 0.106(3) Uani 1 1 d . . .
C1 C 0.6225(10) 0.2105(3) -0.0952(3) 0.101(4) Uani 1 1 d . . .
H1 H 0.6870 0.2072 -0.1014 0.121 Uiso 1 1 calc R . .
C2 C 0.5670(12) 0.1825(3) -0.1174(4) 0.131(5) Uani 1 1 d U . .
H2 H 0.5027 0.1874 -0.1120 0.158 Uiso 1 1 calc R . .
C3 C 0.5630(12) 0.1826(4) -0.1744(3) 0.151(6) Uani 1 1 d U . .
H3A H 0.6259 0.1789 -0.1817 0.181 Uiso 1 1 calc R . .
H3B H 0.5234 0.1633 -0.1893 0.181 Uiso 1 1 calc R . .
C4 C 0.5262(12) 0.2156(3) -0.1954(4) 0.139(5) Uani 1 1 d U . .
H4A H 0.5356 0.2160 -0.2299 0.167 Uiso 1 1 calc R . .
H4B H 0.4586 0.2152 -0.1961 0.167 Uiso 1 1 calc R . .
C5 C 0.5593(14) 0.2477(5) -0.1742(5) 0.174(7) Uani 1 1 d . . .
H5A H 0.5112 0.2657 -0.1834 0.208 Uiso 1 1 calc R . .
H5B H 0.6143 0.2548 -0.1880 0.208 Uiso 1 1 calc R . .
C6 C 0.5863(12) 0.2465(3) -0.1165(4) 0.134(6) Uani 1 1 d . . .
H6A H 0.6346 0.2642 -0.1060 0.161 Uiso 1 1 calc R . .
H6B H 0.5314 0.2530 -0.1022 0.161 Uiso 1 1 calc R . .
C7 C 0.6092(9) 0.1185(3) -0.1143(3) 0.097(3) Uani 1 1 d . . .
H7 H 0.6004 0.1185 -0.1490 0.116 Uiso 1 1 calc R . .
C12 C 0.6732(5) 0.04547(15) -0.01737(13) 0.063(2) Uani 1 1 d GDU . .
C13 C 0.6502(5) 0.07903(13) -0.03691(17) 0.083(3) Uani 1 1 d GU . .
C8 C 0.6389(6) 0.08463(13) -0.08811(18) 0.103(4) Uani 1 1 d G . .
C9 C 0.6506(6) 0.05667(16) -0.11978(13) 0.090(2) Uani 1 1 d G . .
H9 H 0.6430 0.0604 -0.1540 0.108 Uiso 1 1 calc R . .
C10 C 0.6736(6) 0.02310(14) -0.10024(18) 0.101(4) Uani 1 1 d GDU . .
C11 C 0.6849(5) 0.01751(12) -0.04904(19) 0.090(2) Uani 1 1 d GDU . .
H11 H 0.7003 -0.0050 -0.0360 0.108 Uiso 1 1 calc R . .
C16 C 0.7158(4) -0.06664(10) -0.15153(19) 0.103(2) Uani 1 1 d G . .
H16 H 0.7033 -0.0902 -0.1447 0.124 Uiso 1 1 calc R . .
C15 C 0.6909(4) -0.03972(14) -0.12138(17) 0.090(2) Uani 1 1 d GU . .
H15 H 0.6619 -0.0452 -0.0944 0.108 Uiso 1 1 calc R . .
C14 C 0.7095(5) -0.00456(12) -0.13162(17) 0.095(3) Uani 1 1 d GDU . .
C18 C 0.7529(5) 0.00368(10) -0.17201(19) 0.090(2) Uani 1 1 d GU . .
H18 H 0.7653 0.0272 -0.1789 0.108 Uiso 1 1 calc R . .
C17 C 0.7777(4) -0.02324(13) -0.20216(16) 0.103(2) Uani 1 1 d G . .
H17 H 0.8068 -0.0177 -0.2292 0.124 Uiso 1 1 calc R . .
N3 N 0.7592(4) -0.05840(11) -0.19192(17) 0.074(2) Uani 1 1 d G . .
C19 C 0.6856(11) 0.0389(3) 0.0389(4) 0.133(4) Uani 1 1 d DU . .
C20 C 0.6930(11) -0.0012(3) 0.0514(4) 0.152(2) Uani 1 1 d D . .
H20A H 0.6369 -0.0131 0.0353 0.229 Uiso 1 1 calc R . .
H20B H 0.6999 -0.0043 0.0869 0.229 Uiso 1 1 calc R . .
H20C H 0.7468 -0.0111 0.0398 0.229 Uiso 1 1 calc R . .
C21 C 0.7758(10) 0.0576(3) 0.0651(5) 0.152(2) Uani 1 1 d DU . .
H21A H 0.8301 0.0446 0.0590 0.229 Uiso 1 1 calc R . .
H21B H 0.7758 0.0585 0.1003 0.229 Uiso 1 1 calc R . .
H21C H 0.7778 0.0812 0.0522 0.229 Uiso 1 1 calc R . .
C22 C 0.6022(10) 0.0535(3) 0.0603(5) 0.152(2) Uani 1 1 d D . .
H22A H 0.6070 0.0460 0.0944 0.229 Uiso 1 1 calc R . .
H22B H 0.5444 0.0448 0.0411 0.229 Uiso 1 1 calc R . .
H22C H 0.6028 0.0790 0.0589 0.229 Uiso 1 1 calc R . .
C23 C 0.6371(9) 0.2325(3) -0.0138(3) 0.097(3) Uani 1 1 d . . .
H23 H 0.6274 0.2549 -0.0279 0.116 Uiso 1 1 calc R . .
C24 C 0.6679(5) 0.23146(19) 0.04171(18) 0.092(3) Uani 1 1 d G . .
C29 C 0.6628(5) 0.26267(15) 0.0683(3) 0.093(3) Uani 1 1 d GU . .
H29 H 0.6443 0.2837 0.0515 0.112 Uiso 1 1 calc R . .
C28 C 0.6853(6) 0.26250(16) 0.1201(2) 0.105(4) Uani 1 1 d GU . .
C27 C 0.7129(6) 0.2311(2) 0.14532(18) 0.115(4) Uani 1 1 d GU . .
H27 H 0.7280 0.2310 0.1800 0.138 Uiso 1 1 calc R . .
C26 C 0.7180(7) 0.19992(16) 0.1187(2) 0.117(4) Uani 1 1 d GDU . .
C25 C 0.6955(6) 0.20008(16) 0.0669(2) 0.111(4) Uani 1 1 d GU . .
C33 C 0.7452(5) 0.33382(15) 0.22203(18) 0.094(4) Uani 1 1 d G . .
H33 H 0.7848 0.3372 0.2525 0.113 Uiso 1 1 calc R . .
C34 C 0.7482(5) 0.30215(13) 0.1962(2) 0.103(4) Uani 1 1 d G . .
H34 H 0.7898 0.2843 0.2094 0.124 Uiso 1 1 calc R . .
C30 C 0.6890(5) 0.29712(13) 0.1506(2) 0.075(3) Uani 1 1 d GU . .
C31 C 0.6268(5) 0.32375(18) 0.1309(2) 0.116(4) Uani 1 1 d GU . .
H31 H 0.5872 0.3204 0.1004 0.139 Uiso 1 1 calc R . .
C32 C 0.6237(4) 0.35542(15) 0.1567(2) 0.098(3) Uani 1 1 d GU . .
H32 H 0.5821 0.3732 0.1435 0.118 Uiso 1 1 calc R . .
N4 N 0.6829(4) 0.36045(11) 0.20230(19) 0.072(2) Uani 1 1 d GDU . .
C35 C 0.7447(10) 0.1649(3) 0.1507(4) 0.133(4) Uani 1 1 d D . .
C36 C 0.7606(11) 0.1700(3) 0.2079(4) 0.152(2) Uani 1 1 d D . .
H36A H 0.7043 0.1793 0.2175 0.229 Uiso 1 1 calc R . .
H36B H 0.8117 0.1862 0.2178 0.229 Uiso 1 1 calc R . .
H36C H 0.7757 0.1475 0.2240 0.229 Uiso 1 1 calc R . .
C37 C 0.8346(10) 0.1522(3) 0.1403(4) 0.152(2) Uani 1 1 d D . .
H37A H 0.8761 0.1719 0.1389 0.229 Uiso 1 1 calc R . .
H37B H 0.8247 0.1399 0.1089 0.229 Uiso 1 1 calc R . .
H37C H 0.8623 0.1362 0.1663 0.229 Uiso 1 1 calc R . .
C38 C 0.6647(10) 0.1377(3) 0.1352(4) 0.152(2) Uani 1 1 d D . .
H38A H 0.6910 0.1143 0.1356 0.229 Uiso 1 1 calc R . .
H38B H 0.6323 0.1432 0.1021 0.229 Uiso 1 1 calc R . .
H38C H 0.6211 0.1388 0.1581 0.229 Uiso 1 1 calc R . .
C39 C -0.3986(11) 0.3423(3) 0.3783(4) 0.112(4) Uani 1 1 d . . .
H39 H -0.3337 0.3347 0.3777 0.134 Uiso 1 1 calc R . .
C40 C -0.4382(8) 0.3132(2) 0.4073(3) 0.090(3) Uani 1 1 d . . .
H40 H -0.5054 0.3177 0.4068 0.108 Uiso 1 1 calc R . .
C41 C -0.4263(10) 0.2756(3) 0.3838(4) 0.121(5) Uani 1 1 d . . .
H41A H -0.4630 0.2578 0.3977 0.146 Uiso 1 1 calc R . .
H41B H -0.3607 0.2684 0.3893 0.146 Uiso 1 1 calc R . .
C42 C -0.4651(15) 0.2816(3) 0.3263(4) 0.202(10) Uani 1 1 d . . .
H42A H -0.4613 0.2588 0.3102 0.242 Uiso 1 1 calc R . .
H42B H -0.5317 0.2870 0.3235 0.242 Uiso 1 1 calc R . .
C43 C -0.4296(12) 0.3057(3) 0.2976(4) 0.154(6) Uani 1 1 d . . .
H43A H -0.4637 0.3049 0.2636 0.185 Uiso 1 1 calc R . .
H43B H -0.3636 0.3010 0.2973 0.185 Uiso 1 1 calc R . .
C44 C -0.4426(9) 0.3458(3) 0.3232(3) 0.100(4) Uani 1 1 d . . .
H44A H -0.4105 0.3639 0.3072 0.120 Uiso 1 1 calc R . .
H44B H -0.5088 0.3520 0.3196 0.120 Uiso 1 1 calc R . .
C45 C -0.3689(7) 0.2888(3) 0.4916(4) 0.082(3) Uani 1 1 d U . .
H45 H -0.3791 0.2662 0.4780 0.099 Uiso 1 1 calc R . .
C46 C -0.3384(5) 0.29240(19) 0.54249(17) 0.088(3) Uani 1 1 d GU . .
C51 C -0.3040(6) 0.32328(15) 0.5670(3) 0.096(4) Uani 1 1 d G . .
C50 C -0.2710(6) 0.32273(18) 0.6182(3) 0.108(4) Uani 1 1 d GDU . .
C49 C -0.2725(5) 0.2913(2) 0.64479(19) 0.112(4) Uani 1 1 d G . .
H49 H -0.2505 0.2909 0.6790 0.134 Uiso 1 1 calc R . .
C48 C -0.3070(6) 0.26044(16) 0.6202(2) 0.088(3) Uani 1 1 d GU . .
C47 C -0.3399(5) 0.26098(15) 0.5691(2) 0.088(3) Uani 1 1 d GU . .
H47 H -0.3630 0.2403 0.5527 0.106 Uiso 1 1 calc R . .
C55 C -0.2449(4) 0.1923(2) 0.7204(2) 0.113(4) Uani 1 1 d GU . .
H55 H -0.2010 0.1901 0.7497 0.135 Uiso 1 1 calc R . .
C56 C -0.2488(5) 0.22329(18) 0.6924(3) 0.109(4) Uani 1 1 d GU . .
H56 H -0.2075 0.2418 0.7030 0.131 Uiso 1 1 calc R . .
C52 C -0.3144(5) 0.22658(15) 0.6487(3) 0.106(4) Uani 1 1 d G . .
C53 C -0.3762(5) 0.19889(19) 0.63299(19) 0.081(3) Uani 1 1 d G . .
H53 H -0.4201 0.2011 0.6037 0.097 Uiso 1 1 calc R . .
C54 C -0.3723(4) 0.16790(16) 0.6610(2) 0.091(3) Uani 1 1 d G . .
H54 H -0.4137 0.1494 0.6504 0.109 Uiso 1 1 calc R . .
N7 N -0.3067(4) 0.16461(16) 0.70468(19) 0.083(2) Uani 1 1 d GU . .
C57 C -0.2256(9) 0.3567(3) 0.6459(4) 0.146(3) Uani 1 1 d DU . .
C58 C -0.3011(9) 0.3856(3) 0.6399(4) 0.146(3) Uani 1 1 d D . .
H58A H -0.3581 0.3762 0.6484 0.219 Uiso 1 1 calc R . .
H58B H -0.3129 0.3937 0.6059 0.219 Uiso 1 1 calc R . .
H58C H -0.2796 0.4051 0.6616 0.219 Uiso 1 1 calc R . .
C59 C -0.1405(8) 0.3690(3) 0.6255(4) 0.146(3) Uani 1 1 d DU . .
H59A H -0.1457 0.3615 0.5914 0.219 Uiso 1 1 calc R . .
H59B H -0.0847 0.3589 0.6449 0.219 Uiso 1 1 calc R . .
H59C H -0.1366 0.3944 0.6272 0.219 Uiso 1 1 calc R . .
C60 C -0.1969(9) 0.3491(3) 0.7026(4) 0.146(3) Uani 1 1 d D . .
H60A H -0.1493 0.3310 0.7077 0.219 Uiso 1 1 calc R . .
H60B H -0.2511 0.3413 0.7157 0.219 Uiso 1 1 calc R . .
H60C H -0.1726 0.3704 0.7195 0.219 Uiso 1 1 calc R . .
C61 C -0.3776(8) 0.4036(3) 0.3874(3) 0.092(3) Uani 1 1 d . . .
H61 H -0.3828 0.4026 0.3528 0.110 Uiso 1 1 calc R . .
C66 C -0.3225(5) 0.47586(15) 0.48046(14) 0.100(4) Uani 1 1 d GD . .
C65 C -0.3123(5) 0.50402(12) 0.4488(2) 0.078(3) Uani 1 1 d G . .
H65 H -0.2966 0.5264 0.4620 0.094 Uiso 1 1 calc R . .
C64 C -0.3258(5) 0.49869(13) 0.39751(19) 0.063(2) Uani 1 1 d G . .
C63 C -0.3493(4) 0.46521(16) 0.37783(14) 0.079(3) Uani 1 1 d G . .
H63 H -0.3583 0.4616 0.3435 0.094 Uiso 1 1 calc R . .
C62 C -0.3595(5) 0.43705(12) 0.4095(2) 0.065(2) Uani 1 1 d G . .
C67 C -0.3460(5) 0.44237(13) 0.46077(18) 0.073(3) Uani 1 1 d G . .
C71 C -0.2452(5) 0.58662(13) 0.3520(2) 0.124(2) Uani 1 1 d GU . .
H71 H -0.2184 0.6076 0.3659 0.148 Uiso 1 1 calc R . .
C72 C -0.2726(6) 0.56050(16) 0.38259(16) 0.124(2) Uani 1 1 d GU . .
H72 H -0.2642 0.5640 0.4169 0.148 Uiso 1 1 calc R . .
C68 C -0.3127(5) 0.52918(14) 0.36184(19) 0.069(2) Uani 1 1 d GU . .
C69 C -0.3254(5) 0.52399(14) 0.3105(2) 0.124(2) Uani 1 1 d GU . .
H69 H -0.3522 0.5030 0.2966 0.148 Uiso 1 1 calc R . .
C70 C -0.2979(6) 0.55011(16) 0.27994(15) 0.124(2) Uani 1 1 d GU . .
H70 H -0.3064 0.5466 0.2456 0.148 Uiso 1 1 calc R . .
N8 N -0.2578(5) 0.58143(14) 0.3007(2) 0.096(3) Uani 1 1 d GU . .
C73 C -0.3119(7) 0.4839(2) 0.5387(3) 0.077(3) Uani 1 1 d DU . .
C74 C -0.4019(8) 0.4737(3) 0.5578(3) 0.107(2) Uani 1 1 d DU . .
H74A H -0.4504 0.4908 0.5464 0.161 Uiso 1 1 calc R . .
H74B H -0.3896 0.4733 0.5937 0.161 Uiso 1 1 calc R . .
H74C H -0.4221 0.4506 0.5455 0.161 Uiso 1 1 calc R . .
C75 C -0.2252(8) 0.4635(3) 0.5645(3) 0.107(2) Uani 1 1 d DU . .
H75A H -0.2256 0.4625 0.5997 0.161 Uiso 1 1 calc R . .
H75B H -0.1691 0.4754 0.5587 0.161 Uiso 1 1 calc R . .
H75C H -0.2266 0.4399 0.5513 0.161 Uiso 1 1 calc R . .
C76 C -0.2962(9) 0.5238(3) 0.5499(3) 0.107(2) Uani 1 1 d DU . .
H76A H -0.2860 0.5276 0.5853 0.161 Uiso 1 1 calc R . .
H76B H -0.3508 0.5369 0.5345 0.161 Uiso 1 1 calc R . .
H76C H -0.2421 0.5318 0.5368 0.161 Uiso 1 1 calc R . .
C77 C 0.5270(8) 0.4357(3) 0.2202(4) 0.0838(14) Uani 1 1 d U . .
C83 C 0.4176(5) 0.45817(18) 0.2744(2) 0.088(3) Uani 1 1 d G . .
H83 H 0.4494 0.4436 0.2994 0.106 Uiso 1 1 calc R . .
C82 C 0.3435(5) 0.4793(2) 0.2839(2) 0.119(5) Uani 1 1 d G . .
H82 H 0.3257 0.4788 0.3151 0.143 Uiso 1 1 calc R . .
C81 C 0.2959(5) 0.5010(2) 0.2465(3) 0.089(2) Uani 1 1 d GU . .
C80 C 0.3224(6) 0.5017(2) 0.1998(2) 0.153(6) Uani 1 1 d GU . .
H80 H 0.2906 0.5162 0.1748 0.184 Uiso 1 1 calc R . .
C79 C 0.3965(6) 0.4806(2) 0.19035(18) 0.154(5) Uani 1 1 d GU . .
H79 H 0.4143 0.4810 0.1591 0.185 Uiso 1 1 calc R . .
C78 C 0.4441(5) 0.4588(2) 0.2277(2) 0.089(2) Uani 1 1 d GU . .
C87 C 0.0630(5) 0.5663(2) 0.2686(3) 0.085(3) Uani 1 1 d G . .
C86 C 0.0800(5) 0.55929(19) 0.2208(2) 0.106(4) Uani 1 1 d G . .
H86 H 0.0401 0.5685 0.1932 0.127 Uiso 1 1 calc R . .
C85 C 0.1567(5) 0.5385(2) 0.21424(18) 0.101(4) Uani 1 1 d G . .
H85 H 0.1680 0.5338 0.1823 0.121 Uiso 1 1 calc R . .
C84 C 0.2164(5) 0.5248(2) 0.2555(2) 0.115(4) Uani 1 1 d GU . .
C89 C 0.1994(6) 0.5319(3) 0.3033(2) 0.162(6) Uani 1 1 d GU . .
H89 H 0.2394 0.5227 0.3310 0.194 Uiso 1 1 calc R . .
C88 C 0.1228(6) 0.5526(3) 0.30987(19) 0.186(7) Uani 1 1 d GU . .
H88 H 0.1114 0.5573 0.3419 0.223 Uiso 1 1 calc R . .
C90 C -0.0211(8) 0.5889(3) 0.2781(4) 0.0838(14) Uani 1 1 d . . .
C91 C 0.8153(7) 0.4117(3) 0.3224(3) 0.087(3) Uani 1 1 d DU . .
C92 C 0.8645(4) 0.40825(16) 0.37718(16) 0.1033(13) Uani 1 1 d GDU . .
C93 C 0.9197(4) 0.43718(14) 0.39545(19) 0.1033(13) Uani 1 1 d G . .
H93 H 0.9209 0.4573 0.3757 0.124 Uiso 1 1 calc R . .
C94 C 0.9732(4) 0.43607(14) 0.4432(2) 0.1033(13) Uani 1 1 d G . .
H94 H 1.0101 0.4554 0.4554 0.124 Uiso 1 1 calc R . .
C95 C 0.9714(4) 0.40603(16) 0.47262(16) 0.1033(13) Uani 1 1 d G . .
C96 C 0.9162(4) 0.37710(14) 0.45435(19) 0.1033(13) Uani 1 1 d G . .
H96 H 0.9150 0.3570 0.4741 0.124 Uiso 1 1 calc R . .
C97 C 0.8627(4) 0.37821(14) 0.4066(2) 0.1033(13) Uani 1 1 d G . .
H97 H 0.8257 0.3589 0.3944 0.124 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
Zn1 O7 1.901(8) . ?
Zn1 O10 1.965(7) . ?
Zn1 N4 2.017(4) . ?
Zn1 N3 2.03(2) 4_655 ?
Zn1 O9 2.413(7) . ?
Zn1 C91 2.545(9) . ?
Zn2 O12 1.952(6) . ?
Zn2 O13 2.037(10) . ?
Zn2 N8 2.047(4) . ?
Zn2 N7 2.057(11) 4_456 ?
Fe1 O3 1.746(2) . ?
Fe1 O1 1.944(7) . ?
Fe1 O2 1.951(7) . ?
Fe1 N2 2.104(7) . ?
Fe1 N1 2.131(8) . ?
Fe2 O6 1.7773(18) . ?
Fe2 O5 1.874(8) . ?
Fe2 O4 1.900(7) . ?
Fe2 N6 2.034(9) . ?
Fe2 N5 2.072(7) . ?
O1 C13 1.345(8) . ?
O2 C25 1.236(8) . ?
O3 Fe1 1.746(2) 2_655 ?
O4 C67 1.283(7) . ?
O5 C51 1.378(8) . ?
O6 Fe2 1.7773(18) 2_456 ?
O7 C77 1.260(11) . ?
O8 C77 1.208(10) . ?
O9 C91 1.227(11) . ?
O10 C91 1.176(11) . ?
O11 C90 1.291(11) . ?
O12 C90 1.263(11) . ?
N1 C23 1.236(12) . ?
N1 C1 1.420(11) . ?
N2 C7 1.310(12) . ?
N2 C2 1.478(13) . ?
N5 C61 1.238(11) . ?
N5 C39 1.495(11) . ?
N6 C45 1.353(12) . ?
N6 C40 1.542(13) . ?
C1 C2 1.395(16) . ?
C1 C6 1.532(14) . ?
C2 C3 1.542(13) . ?
C3 C4 1.434(15) . ?
C4 C5 1.389(19) . ?
C5 C6 1.551(16) . ?
C7 C8 1.490(12) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C12 C19 1.529(10) . ?
C13 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C14 1.496(5) . ?
C16 C15 1.3900 . ?
C16 N3 1.3900 . ?
C15 C14 1.3900 . ?
C14 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 N3 1.3900 . ?
N3 Zn1 2.026(3) 4_645 ?
C19 C22 1.527(13) . ?
C19 C21 1.540(13) . ?
C19 C20 1.548(12) . ?
C23 C24 1.498(10) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C30 1.542(6) . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 C35 1.590(10) . ?
C33 C34 1.3900 . ?
C33 N4 1.3900 . ?
C34 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 N4 1.3900 . ?
C35 C37 1.454(13) . ?
C35 C36 1.543(11) . ?
C35 C38 1.546(13) . ?
C39 C40 1.519(12) . ?
C39 C44 1.529(14) . ?
C40 C41 1.578(13) . ?
C41 C42 1.583(15) . ?
C42 C43 1.355(16) . ?
C43 C44 1.686(15) . ?
C45 C46 1.385(11) . ?
C46 C51 1.3900 . ?
C46 C47 1.3900 . ?
C51 C50 1.3900 . ?
C50 C49 1.3900 . ?
C50 C57 1.571(11) . ?
C49 C48 1.3900 . ?
C48 C47 1.3900 . ?
C48 C52 1.507(7) . ?
C55 C56 1.3900 . ?
C55 N7 1.3900 . ?
C56 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 N7 1.3900 . ?
N7 Zn2 2.057(5) 4_446 ?
C57 C59 1.502(13) . ?
C57 C58 1.527(14) . ?
C57 C60 1.553(12) . ?
C61 C62 1.400(11) . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C66 C73 1.594(8) . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C64 C68 1.537(6) . ?
C63 C62 1.3900 . ?
C62 C67 1.3900 . ?
C71 C72 1.3900 . ?
C71 N8 1.3900 . ?
C72 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 N8 1.3900 . ?
C73 C74 1.527(11) . ?
C73 C75 1.529(11) . ?
C73 C76 1.543(11) . ?
C77 C78 1.522(11) . ?
C83 C82 1.3900 . ?
C83 C78 1.3900 . ?
C82 C81 1.3900 . ?
C81 C80 1.3900 . ?
C81 C84 1.507(5) . ?
C80 C79 1.3900 . ?
C79 C78 1.3900 . ?
C87 C86 1.3900 . ?
C87 C88 1.3900 . ?
C87 C90 1.537(12) . ?
C86 C85 1.3900 . ?
C85 C84 1.3900 . ?
C84 C89 1.3900 . ?
C89 C88 1.3900 . ?
C91 C92 1.540(9) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 C95 1.572(7) 2_756 ?
C96 C97 1.3900 . ?

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 Zn1 O10 101.8(3) . . ?
O7 Zn1 N4 114.8(3) . . ?
O10 Zn1 N4 99.6(3) . . ?
O7 Zn1 N3 105.0(17) . 4_655 ?
O10 Zn1 N3 132(2) . 4_655 ?
N4 Zn1 N3 104.5(15) . 4_655 ?
O7 Zn1 O9 94.9(3) . . ?
O10 Zn1 O9 54.6(3) . . ?
N4 Zn1 O9 145.2(3) . . ?
N3 Zn1 O9 83.5(19) 4_655 . ?
O7 Zn1 C91 102.6(3) . . ?
O10 Zn1 C91 26.4(3) . . ?
N4 Zn1 C91 121.3(3) . . ?
N3 Zn1 C91 108(2) 4_655 . ?
O9 Zn1 C91 28.5(2) . . ?
O12 Zn2 O13 104.2(4) . . ?
O12 Zn2 N8 111.0(2) . . ?
O13 Zn2 N8 111.1(5) . . ?
O12 Zn2 N7 120(2) . 4_456 ?
O13 Zn2 N7 104(2) . 4_456 ?
N8 Zn2 N7 106(2) . 4_456 ?
O3 Fe1 O1 112.9(4) . . ?
O3 Fe1 O2 103.5(3) . . ?
O1 Fe1 O2 92.2(3) . . ?
O3 Fe1 N2 106.6(3) . . ?
O1 Fe1 N2 90.0(3) . . ?
O2 Fe1 N2 146.3(4) . . ?
O3 Fe1 N1 95.2(4) . . ?
O1 Fe1 N1 151.1(3) . . ?
O2 Fe1 N1 87.2(3) . . ?
N2 Fe1 N1 75.3(3) . . ?
O6 Fe2 O5 110.9(2) . . ?
O6 Fe2 O4 101.5(4) . . ?
O5 Fe2 O4 93.6(3) . . ?
O6 Fe2 N6 99.6(4) . . ?
O5 Fe2 N6 86.3(4) . . ?
O4 Fe2 N6 157.4(3) . . ?
O6 Fe2 N5 111.6(3) . . ?
O5 Fe2 N5 136.6(3) . . ?
O4 Fe2 N5 86.2(3) . . ?
N6 Fe2 N5 78.6(3) . . ?
C13 O1 Fe1 130.9(5) . . ?
C25 O2 Fe1 127.5(6) . . ?
Fe1 O3 Fe1 165.2(7) 2_655 . ?
C67 O4 Fe2 133.8(5) . . ?
C51 O5 Fe2 124.7(6) . . ?
Fe2 O6 Fe2 175.3(7) 2_456 . ?
C77 O7 Zn1 115.2(6) . . ?
C91 O9 Zn1 81.8(6) . . ?
C91 O10 Zn1 105.5(8) . . ?
C90 O12 Zn2 113.0(5) . . ?
C23 N1 C1 123.4(9) . . ?
C23 N1 Fe1 119.1(7) . . ?
C1 N1 Fe1 117.2(6) . . ?
C7 N2 C2 125.9(8) . . ?
C7 N2 Fe1 124.4(7) . . ?
C2 N2 Fe1 109.7(7) . . ?
C61 N5 C39 117.3(7) . . ?
C61 N5 Fe2 126.9(7) . . ?
C39 N5 Fe2 115.8(5) . . ?
C45 N6 C40 120.2(9) . . ?
C45 N6 Fe2 124.6(7) . . ?
C40 N6 Fe2 111.6(6) . . ?
C2 C1 N1 105.6(9) . . ?
C2 C1 C6 112.1(11) . . ?
N1 C1 C6 113.3(8) . . ?
C1 C2 N2 111.7(11) . . ?
C1 C2 C3 110.5(11) . . ?
N2 C2 C3 115.3(10) . . ?
C4 C3 C2 110.5(10) . . ?
C5 C4 C3 120.9(14) . . ?
C4 C5 C6 113.8(12) . . ?
C1 C6 C5 114.6(11) . . ?
N2 C7 C8 124.9(8) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C19 120.6(6) . . ?
C11 C12 C19 119.4(6) . . ?
O1 C13 C12 117.9(5) . . ?
O1 C13 C8 120.9(5) . . ?
C12 C13 C8 120.0 . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 125.7(5) . . ?
C9 C8 C7 114.2(5) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 118.3(4) . . ?
C9 C10 C14 120.0(4) . . ?
C10 C11 C12 120.0 . . ?
C15 C16 N3 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 C18 120.0 . . ?
C15 C14 C10 116.9(4) . . ?
C18 C14 C10 122.9(4) . . ?
C17 C18 C14 120.0 . . ?
C18 C17 N3 120.0 . . ?
C17 N3 C16 120.0 . . ?
C17 N3 Zn1 113.8(3) . 4_645 ?
C16 N3 Zn1 126.2(3) . 4_645 ?
C22 C19 C12 111.1(10) . . ?
C22 C19 C21 108.3(10) . . ?
C12 C19 C21 109.3(10) . . ?
C22 C19 C20 107.3(11) . . ?
C12 C19 C20 111.8(8) . . ?
C21 C19 C20 108.9(11) . . ?
N1 C23 C24 128.1(10) . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C23 118.0(7) . . ?
C25 C24 C23 121.9(7) . . ?
C28 C29 C24 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C30 121.4(5) . . ?
C27 C28 C30 118.3(5) . . ?
C28 C27 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C35 116.5(6) . . ?
C25 C26 C35 123.4(6) . . ?
O2 C25 C26 116.6(6) . . ?
O2 C25 C24 123.3(6) . . ?
C26 C25 C24 120.0 . . ?
C34 C33 N4 120.0 . . ?
C33 C34 C30 120.0 . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C28 116.4(5) . . ?
C34 C30 C28 123.6(5) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 N4 120.0 . . ?
C32 N4 C33 120.0 . . ?
C32 N4 Zn1 125.3(3) . . ?
C33 N4 Zn1 114.2(3) . . ?
C37 C35 C36 104.8(10) . . ?
C37 C35 C38 111.9(9) . . ?
C36 C35 C38 109.3(10) . . ?
C37 C35 C26 107.9(9) . . ?
C36 C35 C26 115.5(8) . . ?
C38 C35 C26 107.6(9) . . ?
N5 C39 C40 108.9(7) . . ?
N5 C39 C44 117.7(9) . . ?
C40 C39 C44 116.2(10) . . ?
C39 C40 N6 104.4(8) . . ?
C39 C40 C41 111.2(8) . . ?
N6 C40 C41 113.8(9) . . ?
C40 C41 C42 103.2(10) . . ?
C43 C42 C41 124.1(15) . . ?
C42 C43 C44 106.6(9) . . ?
C39 C44 C43 105.7(9) . . ?
N6 C45 C46 121.6(9) . . ?
C45 C46 C51 126.0(7) . . ?
C45 C46 C47 114.0(7) . . ?
C51 C46 C47 120.0 . . ?
O5 C51 C50 120.0(6) . . ?
O5 C51 C46 119.8(6) . . ?
C50 C51 C46 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 C57 120.6(7) . . ?
C49 C50 C57 119.3(7) . . ?
C48 C49 C50 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C52 120.9(6) . . ?
C47 C48 C52 119.0(6) . . ?
C48 C47 C46 120.0 . . ?
C56 C55 N7 120.0 . . ?
C52 C56 C55 120.0 . . ?
C56 C52 C53 120.0 . . ?
C56 C52 C48 114.6(6) . . ?
C53 C52 C48 125.2(6) . . ?
C52 C53 C54 120.0 . . ?
N7 C54 C53 120.0 . . ?
C54 N7 C55 120.0 . . ?
C54 N7 Zn2 116.6(4) . 4_446 ?
C55 N7 Zn2 123.3(4) . 4_446 ?
C59 C57 C58 110.6(9) . . ?
C59 C57 C60 109.2(9) . . ?
C58 C57 C60 107.4(9) . . ?
C59 C57 C50 111.9(10) . . ?
C58 C57 C50 107.5(9) . . ?
C60 C57 C50 110.0(9) . . ?
N5 C61 C62 126.6(8) . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C73 117.8(5) . . ?
C67 C66 C73 122.1(5) . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C68 121.0(4) . . ?
C63 C64 C68 119.0(4) . . ?
C62 C63 C64 120.0 . . ?
C67 C62 C63 120.0 . . ?
C67 C62 C61 123.0(5) . . ?
C63 C62 C61 116.9(5) . . ?
O4 C67 C62 122.4(5) . . ?
O4 C67 C66 117.3(5) . . ?
C62 C67 C66 120.0 . . ?
C72 C71 N8 120.0 . . ?
C71 C72 C68 120.0 . . ?
C72 C68 C69 120.0 . . ?
C72 C68 C64 117.8(4) . . ?
C69 C68 C64 121.3(4) . . ?
C68 C69 C70 120.0 . . ?
N8 C70 C69 120.0 . . ?
C70 N8 C71 120.0 . . ?
C70 N8 Zn2 120.9(3) . . ?
C71 N8 Zn2 118.3(3) . . ?
C74 C73 C75 112.9(8) . . ?
C74 C73 C76 106.4(8) . . ?
C75 C73 C76 108.7(9) . . ?
C74 C73 C66 110.5(7) . . ?
C75 C73 C66 106.8(6) . . ?
C76 C73 C66 111.6(6) . . ?
O8 C77 O7 124.6(10) . . ?
O8 C77 C78 114.6(9) . . ?
O7 C77 C78 120.7(8) . . ?
C82 C83 C78 120.0 . . ?
C81 C82 C83 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 C84 121.6(4) . . ?
C80 C81 C84 118.4(4) . . ?
C79 C80 C81 120.0 . . ?
C80 C79 C78 120.0 . . ?
C79 C78 C83 120.0 . . ?
C79 C78 C77 122.6(6) . . ?
C83 C78 C77 117.4(6) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C90 122.3(6) . . ?
C88 C87 C90 117.7(6) . . ?
C87 C86 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C89 C84 C85 120.0 . . ?
C89 C84 C81 121.8(4) . . ?
C85 C84 C81 118.1(4) . . ?
C84 C89 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
O12 C90 O11 122.6(10) . . ?
O12 C90 C87 117.3(8) . . ?
O11 C90 C87 120.2(9) . . ?
O10 C91 O9 116.9(9) . . ?
O10 C91 C92 117.8(9) . . ?
O9 C91 C92 121.4(7) . . ?
O10 C91 Zn1 48.1(5) . . ?
O9 C91 Zn1 69.8(5) . . ?
C92 C91 Zn1 164.0(7) . . ?
C93 C92 C97 120.0 . . ?
C93 C92 C91 114.7(5) . . ?
C97 C92 C91 125.1(5) . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C95 120.8(4) . 2_756 ?
C94 C95 C95 119.1(3) . 2_756 ?
C95 C96 C97 120.0 . . ?
C96 C97 C92 120.0 . . ?

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 Fe1 O1 C13 91.9(8) . . . . ?
O2 Fe1 O1 C13 -162.5(9) . . . . ?
N2 Fe1 O1 C13 -16.1(9) . . . . ?
N1 Fe1 O1 C13 -74.3(12) . . . . ?
O3 Fe1 O2 C25 -55.1(10) . . . . ?
O1 Fe1 O2 C25 -169.3(10) . . . . ?
N2 Fe1 O2 C25 97.5(11) . . . . ?
N1 Fe1 O2 C25 39.7(10) . . . . ?
O1 Fe1 O3 Fe1 -12.2(2) . . . 2_655 ?
O2 Fe1 O3 Fe1 -110.5(3) . . . 2_655 ?
N2 Fe1 O3 Fe1 84.9(3) . . . 2_655 ?
N1 Fe1 O3 Fe1 161.1(2) . . . 2_655 ?
O6 Fe2 O4 C67 -98.5(9) . . . . ?
O5 Fe2 O4 C67 149.3(9) . . . . ?
N6 Fe2 O4 C67 60.3(15) . . . . ?
N5 Fe2 O4 C67 12.8(9) . . . . ?
O6 Fe2 O5 C51 53.9(8) . . . . ?
O4 Fe2 O5 C51 157.6(7) . . . . ?
N6 Fe2 O5 C51 -45.0(7) . . . . ?
N5 Fe2 O5 C51 -114.2(7) . . . . ?
O5 Fe2 O6 Fe2 -72.5(3) . . . 2_456 ?
O4 Fe2 O6 Fe2 -170.89(18) . . . 2_456 ?
N6 Fe2 O6 Fe2 17.2(3) . . . 2_456 ?
N5 Fe2 O6 Fe2 98.7(3) . . . 2_456 ?
O10 Zn1 O7 C77 -172.0(8) . . . . ?
N4 Zn1 O7 C77 -65.5(9) . . . . ?
N3 Zn1 O7 C77 49(2) 4_655 . . . ?
O9 Zn1 O7 C77 133.1(8) . . . . ?
C91 Zn1 O7 C77 160.9(8) . . . . ?
O7 Zn1 O9 C91 107.4(6) . . . . ?
O10 Zn1 O9 C91 6.4(6) . . . . ?
N4 Zn1 O9 C91 -42.0(7) . . . . ?
N3 Zn1 O9 C91 -148.0(17) 4_655 . . . ?
O7 Zn1 O10 C91 -94.5(7) . . . . ?
N4 Zn1 O10 C91 147.5(6) . . . . ?
N3 Zn1 O10 C91 28(2) 4_655 . . . ?
O9 Zn1 O10 C91 -6.8(6) . . . . ?
O13 Zn2 O12 C90 -178.4(8) . . . . ?
N8 Zn2 O12 C90 -58.8(7) . . . . ?
N7 Zn2 O12 C90 66(3) 4_456 . . . ?
O3 Fe1 N1 C23 74.4(10) . . . . ?
O1 Fe1 N1 C23 -118.4(10) . . . . ?
O2 Fe1 N1 C23 -28.9(10) . . . . ?
N2 Fe1 N1 C23 -179.9(11) . . . . ?
O3 Fe1 N1 C1 -111.5(8) . . . . ?
O1 Fe1 N1 C1 55.7(12) . . . . ?
O2 Fe1 N1 C1 145.2(9) . . . . ?
N2 Fe1 N1 C1 -5.8(8) . . . . ?
O3 Fe1 N2 C7 -110.9(10) . . . . ?
O1 Fe1 N2 C7 3.1(11) . . . . ?
O2 Fe1 N2 C7 97.0(11) . . . . ?
N1 Fe1 N2 C7 158.0(11) . . . . ?
O3 Fe1 N2 C2 71.2(10) . . . . ?
O1 Fe1 N2 C2 -174.8(9) . . . . ?
O2 Fe1 N2 C2 -80.9(11) . . . . ?
N1 Fe1 N2 C2 -20.0(9) . . . . ?
O6 Fe2 N5 C61 93.4(11) . . . . ?
O5 Fe2 N5 C61 -98.7(10) . . . . ?
O4 Fe2 N5 C61 -7.5(10) . . . . ?
N6 Fe2 N5 C61 -170.7(11) . . . . ?
O6 Fe2 N5 C39 -89.3(9) . . . . ?
O5 Fe2 N5 C39 78.7(9) . . . . ?
O4 Fe2 N5 C39 169.8(9) . . . . ?
N6 Fe2 N5 C39 6.6(8) . . . . ?
O6 Fe2 N6 C45 -79.8(10) . . . . ?
O5 Fe2 N6 C45 30.8(10) . . . . ?
O4 Fe2 N6 C45 121.3(9) . . . . ?
N5 Fe2 N6 C45 169.9(11) . . . . ?
O6 Fe2 N6 C40 79.0(6) . . . . ?
O5 Fe2 N6 C40 -170.3(7) . . . . ?
O4 Fe2 N6 C40 -79.9(13) . . . . ?
N5 Fe2 N6 C40 -31.2(6) . . . . ?
C23 N1 C1 C2 -155.2(13) . . . . ?
Fe1 N1 C1 C2 31.0(13) . . . . ?
C23 N1 C1 C6 -32.1(18) . . . . ?
Fe1 N1 C1 C6 154.1(10) . . . . ?
N1 C1 C2 N2 -48.7(14) . . . . ?
C6 C1 C2 N2 -172.6(9) . . . . ?
N1 C1 C2 C3 -178.5(10) . . . . ?
C6 C1 C2 C3 57.7(15) . . . . ?
C7 N2 C2 C1 -132.2(13) . . . . ?
Fe1 N2 C2 C1 45.7(13) . . . . ?
C7 N2 C2 C3 -5(2) . . . . ?
Fe1 N2 C2 C3 173.0(11) . . . . ?
C1 C2 C3 C4 -58.2(18) . . . . ?
N2 C2 C3 C4 174.0(13) . . . . ?
C2 C3 C4 C5 47(2) . . . . ?
C3 C4 C5 C6 -35(2) . . . . ?
C2 C1 C6 C5 -45.0(17) . . . . ?
N1 C1 C6 C5 -164.4(13) . . . . ?
C4 C5 C6 C1 31(2) . . . . ?
C2 N2 C7 C8 178.8(12) . . . . ?
Fe1 N2 C7 C8 1.2(18) . . . . ?
Fe1 O1 C13 C12 -168.2(5) . . . . ?
Fe1 O1 C13 C8 24.3(11) . . . . ?
C11 C12 C13 O1 -167.7(8) . . . . ?
C19 C12 C13 O1 12.5(10) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C19 C12 C13 C8 -179.8(9) . . . . ?
O1 C13 C8 C9 167.3(8) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
O1 C13 C8 C7 -16.3(10) . . . . ?
C12 C13 C8 C7 176.4(9) . . . . ?
N2 C7 C8 C13 3.9(16) . . . . ?
N2 C7 C8 C9 -179.5(10) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -176.8(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C14 -164.8(7) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C14 C10 C11 C12 165.0(7) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C19 C12 C11 C10 179.8(8) . . . . ?
N3 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C18 0.0 . . . . ?
C16 C15 C14 C10 175.0(6) . . . . ?
C11 C10 C14 C15 43.7(6) . . . . ?
C9 C10 C14 C15 -151.2(4) . . . . ?
C11 C10 C14 C18 -141.4(4) . . . . ?
C9 C10 C14 C18 23.6(8) . . . . ?
C15 C14 C18 C17 0.0 . . . . ?
C10 C14 C18 C17 -174.7(7) . . . . ?
C14 C18 C17 N3 0.0 . . . . ?
C18 C17 N3 C16 0.0 . . . . ?
C18 C17 N3 Zn1 179.6(4) . . . 4_645 ?
C15 C16 N3 C17 0.0 . . . . ?
C15 C16 N3 Zn1 -179.5(4) . . . 4_645 ?
C13 C12 C19 C22 49.8(12) . . . . ?
C11 C12 C19 C22 -130.0(9) . . . . ?
C13 C12 C19 C21 -69.6(11) . . . . ?
C11 C12 C19 C21 110.6(9) . . . . ?
C13 C12 C19 C20 169.7(9) . . . . ?
C11 C12 C19 C20 -10.2(14) . . . . ?
C1 N1 C23 C24 -160.0(11) . . . . ?
Fe1 N1 C23 C24 13.7(17) . . . . ?
N1 C23 C24 C29 -168.5(11) . . . . ?
N1 C23 C24 C25 7.7(16) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C23 C24 C29 C28 176.2(8) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C29 C28 C30 174.5(8) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C30 C28 C27 C26 -174.7(7) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C35 -176.7(9) . . . . ?
Fe1 O2 C25 C26 144.6(6) . . . . ?
Fe1 O2 C25 C24 -31.0(13) . . . . ?
C27 C26 C25 O2 -175.8(10) . . . . ?
C35 C26 C25 O2 0.7(10) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C35 C26 C25 C24 176.5(10) . . . . ?
C29 C24 C25 O2 175.5(10) . . . . ?
C23 C24 C25 O2 -0.6(11) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C26 -176.1(8) . . . . ?
N4 C33 C34 C30 0.0 . . . . ?
C33 C34 C30 C31 0.0 . . . . ?
C33 C34 C30 C28 -178.1(7) . . . . ?
C29 C28 C30 C31 32.1(7) . . . . ?
C27 C28 C30 C31 -153.2(5) . . . . ?
C29 C28 C30 C34 -149.7(5) . . . . ?
C27 C28 C30 C34 24.9(8) . . . . ?
C34 C30 C31 C32 0.0 . . . . ?
C28 C30 C31 C32 178.2(6) . . . . ?
C30 C31 C32 N4 0.0 . . . . ?
C31 C32 N4 C33 0.0 . . . . ?
C31 C32 N4 Zn1 171.7(4) . . . . ?
C34 C33 N4 C32 0.0 . . . . ?
C34 C33 N4 Zn1 -172.6(4) . . . . ?
O7 Zn1 N4 C32 57.7(5) . . . . ?
O10 Zn1 N4 C32 165.6(4) . . . . ?
N3 Zn1 N4 C32 -57(2) 4_655 . . . ?
O9 Zn1 N4 C32 -156.2(4) . . . . ?
C91 Zn1 N4 C32 -178.1(4) . . . . ?
O7 Zn1 N4 C33 -130.1(4) . . . . ?
O10 Zn1 N4 C33 -22.3(4) . . . . ?
N3 Zn1 N4 C33 115(2) 4_655 . . . ?
O9 Zn1 N4 C33 15.9(5) . . . . ?
C91 Zn1 N4 C33 -6.0(4) . . . . ?
C27 C26 C35 C37 -116.1(8) . . . . ?
C25 C26 C35 C37 67.3(11) . . . . ?
C27 C26 C35 C36 0.7(14) . . . . ?
C25 C26 C35 C36 -175.9(8) . . . . ?
C27 C26 C35 C38 123.1(8) . . . . ?
C25 C26 C35 C38 -53.5(12) . . . . ?
C61 N5 C39 C40 -163.3(11) . . . . ?
Fe2 N5 C39 C40 19.1(13) . . . . ?
C61 N5 C39 C44 -28.3(16) . . . . ?
Fe2 N5 C39 C44 154.2(8) . . . . ?
N5 C39 C40 N6 -41.7(13) . . . . ?
C44 C39 C40 N6 -177.5(9) . . . . ?
N5 C39 C40 C41 -164.8(10) . . . . ?
C44 C39 C40 C41 59.4(14) . . . . ?
C45 N6 C40 C39 -150.9(10) . . . . ?
Fe2 N6 C40 C39 49.2(10) . . . . ?
C45 N6 C40 C41 -29.5(13) . . . . ?
Fe2 N6 C40 C41 170.6(7) . . . . ?
C39 C40 C41 C42 -48.7(15) . . . . ?
N6 C40 C41 C42 -166.2(10) . . . . ?
C40 C41 C42 C43 59(2) . . . . ?
C41 C42 C43 C44 -60(2) . . . . ?
N5 C39 C44 C43 171.5(10) . . . . ?
C40 C39 C44 C43 -56.7(13) . . . . ?
C42 C43 C44 C39 52.2(17) . . . . ?
C40 N6 C45 C46 -166.6(8) . . . . ?
Fe2 N6 C45 C46 -9.5(16) . . . . ?
N6 C45 C46 C51 -12.5(14) . . . . ?
N6 C45 C46 C47 170.7(9) . . . . ?
Fe2 O5 C51 C50 -145.6(5) . . . . ?
Fe2 O5 C51 C46 38.8(9) . . . . ?
C45 C46 C51 O5 -1.0(9) . . . . ?
C47 C46 C51 O5 175.6(8) . . . . ?
C45 C46 C51 C50 -176.6(8) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
O5 C51 C50 C49 -175.6(8) . . . . ?
C46 C51 C50 C49 0.0 . . . . ?
O5 C51 C50 C57 0.3(10) . . . . ?
C46 C51 C50 C57 175.8(9) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C57 C50 C49 C48 -175.9(9) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C50 C49 C48 C52 -176.5(7) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C52 C48 C47 C46 176.6(7) . . . . ?
C45 C46 C47 C48 177.0(8) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
N7 C55 C56 C52 0.0 . . . . ?
C55 C56 C52 C53 0.0 . . . . ?
C55 C56 C52 C48 -176.2(6) . . . . ?
C49 C48 C52 C56 -28.8(7) . . . . ?
C47 C48 C52 C56 154.7(4) . . . . ?
C49 C48 C52 C53 155.3(5) . . . . ?
C47 C48 C52 C53 -21.2(8) . . . . ?
C56 C52 C53 C54 0.0 . . . . ?
C48 C52 C53 C54 175.7(7) . . . . ?
C52 C53 C54 N7 0.0 . . . . ?
C53 C54 N7 C55 0.0 . . . . ?
C53 C54 N7 Zn2 -177.2(4) . . . 4_446 ?
C56 C55 N7 C54 0.0 . . . . ?
C56 C55 N7 Zn2 177.0(4) . . . 4_446 ?
C51 C50 C57 C59 -59.6(11) . . . . ?
C49 C50 C57 C59 116.3(8) . . . . ?
C51 C50 C57 C58 62.1(10) . . . . ?
C49 C50 C57 C58 -122.0(8) . . . . ?
C51 C50 C57 C60 178.8(7) . . . . ?
C49 C50 C57 C60 -5.3(12) . . . . ?
C39 N5 C61 C62 -175.1(11) . . . . ?
Fe2 N5 C61 C62 2.2(18) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C73 C66 C65 C64 -176.7(7) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C66 C65 C64 C68 -178.6(6) . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C68 C64 C63 C62 178.6(6) . . . . ?
C64 C63 C62 C67 0.0 . . . . ?
C64 C63 C62 C61 -176.3(8) . . . . ?
N5 C61 C62 C67 2.8(16) . . . . ?
N5 C61 C62 C63 178.9(10) . . . . ?
Fe2 O4 C67 C62 -12.1(12) . . . . ?
Fe2 O4 C67 C66 173.3(6) . . . . ?
C63 C62 C67 O4 -174.5(8) . . . . ?
C61 C62 C67 O4 1.5(9) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C61 C62 C67 C66 176.0(8) . . . . ?
C65 C66 C67 O4 174.8(7) . . . . ?
C73 C66 C67 O4 -8.7(8) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C73 C66 C67 C62 176.5(7) . . . . ?
N8 C71 C72 C68 0.0 . . . . ?
C71 C72 C68 C69 0.0 . . . . ?
C71 C72 C68 C64 169.5(6) . . . . ?
C65 C64 C68 C72 10.2(7) . . . . ?
C63 C64 C68 C72 -168.4(4) . . . . ?
C65 C64 C68 C69 179.5(4) . . . . ?
C63 C64 C68 C69 0.9(7) . . . . ?
C72 C68 C69 C70 0.0 . . . . ?
C64 C68 C69 C70 -169.1(6) . . . . ?
C68 C69 C70 N8 0.0 . . . . ?
C69 C70 N8 C71 0.0 . . . . ?
C69 C70 N8 Zn2 169.8(5) . . . . ?
C72 C71 N8 C70 0.0 . . . . ?
C72 C71 N8 Zn2 -170.0(5) . . . . ?
O12 Zn2 N8 C70 -68.2(5) . . . . ?
O13 Zn2 N8 C70 47.3(7) . . . . ?
N7 Zn2 N8 C70 160(2) 4_456 . . . ?
O12 Zn2 N8 C71 101.8(4) . . . . ?
O13 Zn2 N8 C71 -142.8(6) . . . . ?
N7 Zn2 N8 C71 -30(2) 4_456 . . . ?
C65 C66 C73 C74 121.0(7) . . . . ?
C67 C66 C73 C74 -55.6(9) . . . . ?
C65 C66 C73 C75 -115.8(7) . . . . ?
C67 C66 C73 C75 67.6(8) . . . . ?
C65 C66 C73 C76 2.8(10) . . . . ?
C67 C66 C73 C76 -173.8(7) . . . . ?
Zn1 O7 C77 O8 10.4(16) . . . . ?
Zn1 O7 C77 C78 -166.3(7) . . . . ?
C78 C83 C82 C81 0.0 . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C83 C82 C81 C84 -178.8(6) . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C84 C81 C80 C79 178.9(6) . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 C83 0.0 . . . . ?
C80 C79 C78 C77 -178.8(8) . . . . ?
C82 C83 C78 C79 0.0 . . . . ?
C82 C83 C78 C77 178.8(8) . . . . ?
O8 C77 C78 C79 -21.2(13) . . . . ?
O7 C77 C78 C79 155.9(8) . . . . ?
O8 C77 C78 C83 160.0(8) . . . . ?
O7 C77 C78 C83 -22.9(13) . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C90 C87 C86 C85 -179.5(8) . . . . ?
C87 C86 C85 C84 0.0 . . . . ?
C86 C85 C84 C89 0.0 . . . . ?
C86 C85 C84 C81 177.2(7) . . . . ?
C82 C81 C84 C89 13.6(8) . . . . ?
C80 C81 C84 C89 -165.2(6) . . . . ?
C82 C81 C84 C85 -163.5(6) . . . . ?
C80 C81 C84 C85 17.7(8) . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C81 C84 C89 C88 -177.1(7) . . . . ?
C84 C89 C88 C87 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C90 C87 C88 C89 179.5(8) . . . . ?
Zn2 O12 C90 O11 -11.8(14) . . . . ?
Zn2 O12 C90 C87 167.8(6) . . . . ?
C86 C87 C90 O12 8.9(12) . . . . ?
C88 C87 C90 O12 -170.6(7) . . . . ?
C86 C87 C90 O11 -171.5(9) . . . . ?
C88 C87 C90 O11 9.0(13) . . . . ?
Zn1 O10 C91 O9 12.4(11) . . . . ?
Zn1 O10 C91 C92 170.5(6) . . . . ?
Zn1 O9 C91 O10 -9.8(9) . . . . ?
Zn1 O9 C91 C92 -167.1(8) . . . . ?
O7 Zn1 C91 O10 91.3(7) . . . . ?
N4 Zn1 C91 O10 -38.3(8) . . . . ?
N3 Zn1 C91 O10 -158.3(17) 4_655 . . . ?
O9 Zn1 C91 O10 168.3(10) . . . . ?
O7 Zn1 C91 O9 -76.9(6) . . . . ?
O10 Zn1 C91 O9 -168.3(10) . . . . ?
N4 Zn1 C91 O9 153.4(5) . . . . ?
N3 Zn1 C91 O9 33.5(16) 4_655 . . . ?
O7 Zn1 C91 C92 60(2) . . . . ?
O10 Zn1 C91 C92 -31.8(19) . . . . ?
N4 Zn1 C91 C92 -70(2) . . . . ?
N3 Zn1 C91 C92 170(3) 4_655 . . . ?
O9 Zn1 C91 C92 136(2) . . . . ?
O10 C91 C92 C93 -176.6(7) . . . . ?
O9 C91 C92 C93 -19.4(11) . . . . ?
Zn1 C91 C92 C93 -150.2(19) . . . . ?
O10 C91 C92 C97 8.5(11) . . . . ?
O9 C91 C92 C97 165.7(7) . . . . ?
Zn1 C91 C92 C97 35(2) . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C91 C92 C93 C94 -175.2(6) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C95 C95 -177.1(9) . . . 2_756 ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C95 C96 C97 177.1(9) 2_756 . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C91 C92 C97 C96 174.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.826
_diffrn_reflns_theta_full        24.39
_diffrn_measured_fraction_theta_full 0.826
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.062
# 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 -0.005 0.013 -0.010 7203 1928 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 999633'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H100 Cd2 Fe2 N8 O13'
_chemical_formula_weight         2006.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           22
_space_group_name_H-M_alt        'F 2 2 2'
_space_group_name_Hall           'F 2 2'

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

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

_cell_length_a                   19.2468(5)
_cell_length_b                   54.9054(13)
_cell_length_c                   64.1439(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     67784(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.786
_exptl_crystal_F_000             16512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83697
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         67.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             28626
_reflns_number_gt                24133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.918

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1880P)²+264.1430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.077(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28626
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.2456
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8423(10) -0.2789(2) 1.0741(2) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.8399 -0.2933 1.0817 0.078 Uiso 1 1 calc R U . . .
C2 C 0.8424(12) -0.2797(2) 1.0531(2) 0.081(6) Uani 1 1 d . . . . .
H2 H 0.8418 -0.2945 1.0461 0.098 Uiso 1 1 calc R U . . .
C3 C 0.8435(11) -0.2580(2) 1.0419(2) 0.076(5) Uani 1 1 d . . . . .
H3 H 0.8407 -0.2582 1.0275 0.092 Uiso 1 1 calc R U . . .
C4 C 0.8489(11) -0.2355(2) 1.0525(2) 0.071(4) Uani 1 1 d . . . . .
C5 C 0.8480(9) -0.2365(2) 1.0740(2) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.8491 -0.2219 1.0815 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7885(9) -0.1459(2) 1.0515(2) 0.063(4) Uani 1 1 d . . . . .
C7 C 0.8480(11) -0.1259(2) 1.0545(2) 0.078(5) Uani 1 1 d . . . . .
H7A H 0.8680 -0.1220 1.0412 0.117 Uiso 1 1 calc R U . . .
H7B H 0.8835 -0.1322 1.0635 0.117 Uiso 1 1 calc R U . . .
H7C H 0.8284 -0.1115 1.0606 0.117 Uiso 1 1 calc R U . . .
C8 C 0.7317(11) -0.1359(3) 1.0379(2) 0.081(5) Uani 1 1 d . . . . .
H8A H 0.7182 -0.1201 1.0429 0.122 Uiso 1 1 calc R U . . .
H8B H 0.6924 -0.1467 1.0384 0.122 Uiso 1 1 calc R U . . .
H8C H 0.7481 -0.1346 1.0238 0.122 Uiso 1 1 calc R U . . .
C9 C 0.7586(11) -0.1518(2) 1.0732(2) 0.073(5) Uani 1 1 d . . . . .
H9A H 0.7928 -0.1603 1.0812 0.110 Uiso 1 1 calc R U . . .
H9B H 0.7180 -0.1618 1.0716 0.110 Uiso 1 1 calc R U . . .
H9C H 0.7463 -0.1369 1.0801 0.110 Uiso 1 1 calc R U . . .
C10 C 0.8232(9) -0.1685(2) 1.0406(2) 0.061(4) Uani 1 1 d . . . . .
C11 C 0.8243(9) -0.1914(2) 1.0502(2) 0.062(4) Uani 1 1 d . . . . .
H11 H 0.8072 -0.1926 1.0637 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8489(10) -0.2122(2) 1.0410(2) 0.067(4) Uani 1 1 d . . . . .
C13 C 0.8744(10) -0.2107(2) 1.0211(2) 0.076(5) Uani 1 1 d . . . . .
H13 H 0.8917 -0.2246 1.0146 0.092 Uiso 1 1 calc R U . . .
C14 C 0.8747(10) -0.1879(2) 1.0103(2) 0.068(4) Uani 1 1 d . . . . .
C15 C 0.8510(11) -0.1665(2) 1.0205(2) 0.076(5) Uani 1 1 d . . . . .
C16 C 0.8972(10) -0.1884(2) 0.9889(2) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.9053 -0.2036 0.9831 0.081 Uiso 1 1 calc R U . . .
C17 C 0.9186(10) -0.1730(2) 0.95462(19) 0.071(4) Uani 1 1 d . . . . .
H17 H 0.8738 -0.1708 0.9476 0.085 Uiso 1 1 calc R U . . .
C18 C 0.9484(11) -0.1975(3) 0.9477(2) 0.083(5) Uani 1 1 d . . . . .
H18A H 0.9938 -0.1999 0.9540 0.100 Uiso 1 1 calc R U . . .
H18B H 0.9182 -0.2105 0.9523 0.100 Uiso 1 1 calc R U . . .
C19 C 0.9546(11) -0.1979(3) 0.9245(2) 0.089(5) Uani 1 1 d . . . . .
H19A H 0.9091 -0.1959 0.9182 0.106 Uiso 1 1 calc R U . . .
H19B H 0.9733 -0.2135 0.9200 0.106 Uiso 1 1 calc R U . . .
C20 C 1.0054(11) -0.1762(3) 0.9172(2) 0.081(5) Uani 1 1 d . . . . .
H20A H 1.0510 -0.1783 0.9234 0.097 Uiso 1 1 calc R U . . .
H20B H 1.0104 -0.1763 0.9022 0.097 Uiso 1 1 calc R U . . .
C21 C 0.9746(10) -0.1522(3) 0.92412(19) 0.073(5) Uani 1 1 d . . . . .
H21A H 0.9295 -0.1499 0.9177 0.087 Uiso 1 1 calc R U . . .
H21B H 1.0045 -0.1389 0.9197 0.087 Uiso 1 1 calc R U . . .
C22 C 0.9669(9) -0.1518(2) 0.94790(19) 0.065(4) Uani 1 1 d . . . . .
H22 H 1.0128 -0.1545 0.9541 0.077 Uiso 1 1 calc R U . . .
C23 C 0.9363(8) -0.1098(3) 0.94725(19) 0.060(4) Uani 1 1 d . . . . .
H23 H 0.9531 -0.1097 0.9337 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9102(10) -0.0862(2) 0.95588(17) 0.061(4) Uani 1 1 d . . . . .
C25 C 0.9171(9) -0.0656(2) 0.94318(19) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.9371 -0.0670 0.9300 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8935(8) -0.0424(2) 0.95042(19) 0.058(3) Uani 1 1 d . . . . .
C27 C 0.8645(9) -0.0415(2) 0.97041(19) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.8506 -0.0264 0.9754 0.076 Uiso 1 1 calc R U . . .
C28 C 0.8549(11) -0.0614(2) 0.98319(19) 0.072(5) Uani 1 1 d . . . . .
C29 C 0.8771(9) -0.0844(2) 0.97590(18) 0.064(4) Uani 1 1 d . . . . .
C30 C 0.8207(13) -0.0594(2) 1.0046(2) 0.098(7) Uani 1 1 d . . . . .
C31 C 0.8796(13) -0.0673(3) 1.0214(2) 0.110(5) Uani 1 1 d . . . . .
H31A H 0.8813 -0.0847 1.0223 0.165 Uiso 1 1 calc R U . . .
H31B H 0.8683 -0.0606 1.0348 0.165 Uiso 1 1 calc R U . . .
H31C H 0.9239 -0.0612 1.0169 0.165 Uiso 1 1 calc R U . . .
C32 C 0.7581(15) -0.0745(3) 1.0068(2) 0.110(5) Uani 1 1 d . . . . .
H32A H 0.7301 -0.0728 0.9945 0.165 Uiso 1 1 calc R U . . .
H32B H 0.7320 -0.0692 1.0187 0.165 Uiso 1 1 calc R U . . .
H32C H 0.7713 -0.0912 1.0085 0.165 Uiso 1 1 calc R U . . .
C33 C 0.8033(13) -0.0331(3) 1.0097(2) 0.110(5) Uani 1 1 d . . . . .
H33A H 0.8387 -0.0226 1.0041 0.165 Uiso 1 1 calc R U . . .
H33B H 0.8010 -0.0310 1.0245 0.165 Uiso 1 1 calc R U . . .
H33C H 0.7593 -0.0289 1.0036 0.165 Uiso 1 1 calc R U . . .
C34 C 0.8972(7) -0.0212(2) 0.91586(16) 0.043(2) Uani 1 1 d . . . . .
H34 H 0.8876 -0.0360 0.9094 0.052 Uiso 1 1 calc R U . . .
C35 C 0.9019(8) -0.0204(2) 0.93791(18) 0.055(3) Uani 1 1 d . . . . .
C36 C 0.9139(9) 0.0020(3) 0.9470(2) 0.072(4) Uani 1 1 d . . . . .
H36 H 0.9190 0.0032 0.9614 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9186(9) 0.0232(2) 0.9344(2) 0.062(4) Uani 1 1 d . . . . .
H37 H 0.9239 0.0385 0.9404 0.074 Uiso 1 1 calc R U . . .
C38 C 0.9150(7) 0.0206(2) 0.91306(17) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.9189 0.0343 0.9046 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9023(9) -0.03023(19) 0.82226(18) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.9020 -0.0447 0.8298 0.061 Uiso 1 1 calc R U . . .
C40 C 0.9002(11) -0.0313(2) 0.80048(19) 0.067(4) Uani 1 1 d . . . . .
H40 H 0.8976 -0.0462 0.7936 0.081 Uiso 1 1 calc R U . . .
C41 C 0.9020(10) -0.0097(2) 0.78932(18) 0.071(5) Uani 1 1 d . . . . .
H41 H 0.9015 -0.0101 0.7748 0.086 Uiso 1 1 calc R U . . .
C42 C 0.9045(8) 0.01243(18) 0.79970(16) 0.045(3) Uani 1 1 d . . . . .
C43 C 0.9041(7) 0.01151(17) 0.82122(16) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.9033 0.0262 0.8284 0.045 Uiso 1 1 calc R U . . .
C44 C 0.9631(9) 0.1023(2) 0.79874(19) 0.061(4) Uani 1 1 d . . . . .
C45 C 1.0189(10) 0.1135(3) 0.7845(2) 0.077(5) Uani 1 1 d . . . . .
H45A H 0.9981 0.1184 0.7716 0.115 Uiso 1 1 calc R U . . .
H45B H 1.0544 0.1016 0.7818 0.115 Uiso 1 1 calc R U . . .
H45C H 1.0392 0.1274 0.7913 0.115 Uiso 1 1 calc R U . . .
C46 C 0.9048(10) 0.1218(2) 0.8033(2) 0.071(4) Uani 1 1 d . . . . .
H46A H 0.9254 0.1360 0.8095 0.106 Uiso 1 1 calc R U . . .
H46B H 0.8711 0.1150 0.8127 0.106 Uiso 1 1 calc R U . . .
H46C H 0.8823 0.1262 0.7905 0.106 Uiso 1 1 calc R U . . .
C47 C 0.9972(8) 0.0955(2) 0.81935(18) 0.056(3) Uani 1 1 d . . . . .
H47A H 1.0350 0.0845 0.8168 0.084 Uiso 1 1 calc R U . . .
H47B H 0.9636 0.0878 0.8282 0.084 Uiso 1 1 calc R U . . .
H47C H 1.0143 0.1100 0.8260 0.084 Uiso 1 1 calc R U . . .
C48 C 0.9307(8) 0.0796(2) 0.78856(17) 0.056(4) Uani 1 1 d . . . . .
C49 C 0.9317(7) 0.0575(2) 0.79751(18) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.9535 0.0560 0.8104 0.061 Uiso 1 1 calc R U . . .
C50 C 0.9018(9) 0.0362(2) 0.78874(17) 0.054(3) Uani 1 1 d . . . . .
C51 C 0.8700(8) 0.0386(2) 0.76957(18) 0.058(4) Uani 1 1 d . . . . .
H51 H 0.8522 0.0248 0.7630 0.070 Uiso 1 1 calc R U . . .
C52 C 0.8639(10) 0.0613(2) 0.75971(19) 0.065(4) Uani 1 1 d . . . . .
C53 C 0.8962(9) 0.0820(2) 0.76883(17) 0.058(4) Uani 1 1 d . . . . .
C54 C 0.8307(10) 0.0613(2) 0.73970(19) 0.069(5) Uani 1 1 d . . . . .
H54 H 0.8180 0.0463 0.7341 0.083 Uiso 1 1 calc R U . . .
C55 C 0.7864(9) 0.0800(2) 0.70792(17) 0.059(4) Uani 1 1 d . . . . .
H55 H 0.7392 0.0866 0.7088 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7820(8) 0.0537(2) 0.69800(19) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.8275 0.0461 0.6980 0.069 Uiso 1 1 calc R U . . .
H56B H 0.7506 0.0435 0.7060 0.069 Uiso 1 1 calc R U . . .
C57 C 0.7556(8) 0.0563(2) 0.67585(17) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.7086 0.0627 0.6762 0.068 Uiso 1 1 calc R U . . .
H57B H 0.7541 0.0404 0.6694 0.068 Uiso 1 1 calc R U . . .
C58 C 0.8005(8) 0.0731(2) 0.66267(17) 0.056(3) Uani 1 1 d . . . . .
H58A H 0.8475 0.0668 0.6620 0.067 Uiso 1 1 calc R U . . .
H58B H 0.7823 0.0738 0.6486 0.067 Uiso 1 1 calc R U . . .
C59 C 0.8018(9) 0.0987(2) 0.67186(17) 0.060(4) Uani 1 1 d . . . . .
H59A H 0.7553 0.1055 0.6718 0.072 Uiso 1 1 calc R U . . .
H59B H 0.8314 0.1091 0.6635 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8300(9) 0.0973(2) 0.69462(17) 0.063(4) Uani 1 1 d . . . . .
H60 H 0.8770 0.0906 0.6939 0.076 Uiso 1 1 calc R U . . .
C61 C 0.8379(9) 0.1405(2) 0.69653(19) 0.067(4) Uani 1 1 d . . . . .
H61 H 0.8315 0.1404 0.6822 0.080 Uiso 1 1 calc R U . . .
C62 C 0.8515(11) 0.1642(2) 0.7067(2) 0.070(4) Uani 1 1 d . . . . .
C63 C 0.8443(12) 0.1846(2) 0.6944(2) 0.087(6) Uani 1 1 d . . . . .
H63 H 0.8261 0.1832 0.6811 0.104 Uiso 1 1 calc R U . . .
C64 C 0.8638(13) 0.2071(3) 0.7017(2) 0.091(7) Uani 1 1 d . . . . .
C65 C 0.8921(13) 0.2095(3) 0.7217(2) 0.094(7) Uani 1 1 d . . . . .
H65 H 0.9056 0.2248 0.7265 0.113 Uiso 1 1 calc R U . . .
C66 C 0.9003(13) 0.1889(3) 0.7348(2) 0.085(6) Uani 1 1 d . . . . .
C67 C 0.8763(11) 0.1655(2) 0.7274(2) 0.077(6) Uani 1 1 d . . . . .
C68 C 0.9307(15) 0.1920(3) 0.7563(2) 0.122(9) Uani 1 1 d . U . . .
C69 C 0.991(2) 0.1770(3) 0.7602(3) 0.160(8) Uani 1 1 d . U . . .
H69A H 0.9828 0.1608 0.7551 0.241 Uiso 1 1 calc R U . . .
H69B H 0.9999 0.1764 0.7749 0.241 Uiso 1 1 calc R U . . .
H69C H 1.0306 0.1838 0.7532 0.241 Uiso 1 1 calc R U . . .
C70 C 0.8839(19) 0.1828(3) 0.7726(3) 0.160(8) Uani 1 1 d . . . . .
H70A H 0.8423 0.1924 0.7728 0.241 Uiso 1 1 calc R U . . .
H70B H 0.9066 0.1838 0.7859 0.241 Uiso 1 1 calc R U . . .
H70C H 0.8723 0.1661 0.7697 0.241 Uiso 1 1 calc R U . . .
C71 C 0.9495(18) 0.2185(3) 0.7611(3) 0.160(8) Uani 1 1 d . . . . .
H71A H 0.9774 0.2249 0.7500 0.241 Uiso 1 1 calc R U . . .
H71B H 0.9753 0.2192 0.7739 0.241 Uiso 1 1 calc R U . . .
H71C H 0.9078 0.2279 0.7624 0.241 Uiso 1 1 calc R U . . .
C72 C 0.8539(11) 0.2296(2) 0.6680(2) 0.074(5) Uani 1 1 d . . . . .
H72 H 0.8643 0.2149 0.6616 0.088 Uiso 1 1 calc R U . . .
C73 C 0.8507(14) 0.2301(2) 0.6895(3) 0.097(7) Uani 1 1 d . . . . .
C74 C 0.8341(17) 0.2519(4) 0.6988(3) 0.140(12) Uani 1 1 d . . . . .
H74 H 0.8313 0.2524 0.7132 0.168 Uiso 1 1 calc R U . . .
C75 C 0.8209(17) 0.2742(4) 0.6873(3) 0.145(13) Uani 1 1 d . . . . .
H75 H 0.8103 0.2891 0.6934 0.174 Uiso 1 1 calc R U . . .
C76 C 0.8260(13) 0.2705(3) 0.6656(3) 0.102(8) Uani 1 1 d . . . . .
H76 H 0.8170 0.2838 0.6571 0.122 Uiso 1 1 calc R U . . .
C77 C 0.9644(5) 0.06885(16) 0.87147(13) 0.027(2) Uani 1 1 d . . . . .
C78 C 0.8944(6) 0.06938(18) 0.86703(19) 0.044(2) Uani 1 1 d . . . . .
H78 H 0.8709 0.0550 0.8642 0.053 Uiso 1 1 calc R U . . .
C79 C 0.8584(6) 0.09148(18) 0.8668(2) 0.049(3) Uani 1 1 d . . . . .
H79 H 0.8117 0.0917 0.8631 0.059 Uiso 1 1 calc R U . . .
C80 C 0.8912(5) 0.11323(17) 0.87203(14) 0.032(2) Uani 1 1 d . . . . .
C81 C 0.9622(6) 0.11238(18) 0.87669(18) 0.039(2) Uani 1 1 d . . . . .
H81 H 0.9861 0.1267 0.8797 0.046 Uiso 1 1 calc R U . . .
C82 C 0.9971(6) 0.09032(19) 0.87676(18) 0.041(2) Uani 1 1 d . . . . .
H82 H 1.0437 0.0900 0.8805 0.049 Uiso 1 1 calc R U . . .
C83 C 1.0056(5) 0.04599(16) 0.87001(14) 0.028(2) Uani 1 1 d . . . . .
C84 C 0.8531(6) 0.13682(17) 0.87225(14) 0.033(2) Uani 1 1 d . . . . .
C85 C 0.7805(6) 0.13716(19) 0.87135(17) 0.042(3) Uani 1 1 d . . . . .
H85 H 0.7561 0.1226 0.8699 0.050 Uiso 1 1 calc R U . . .
C86 C 0.7448(6) 0.15886(18) 0.87265(17) 0.040(3) Uani 1 1 d . . . . .
H86 H 0.6965 0.1590 0.8720 0.048 Uiso 1 1 calc R U . . .
C87 C 0.7808(5) 0.18043(18) 0.87491(16) 0.033(2) Uani 1 1 d . . . . .
C88 C 0.8523(6) 0.18040(19) 0.8756(2) 0.050(3) Uani 1 1 d . . . . .
H88 H 0.8766 0.1949 0.8773 0.060 Uiso 1 1 calc R U . . .
C89 C 0.8877(6) 0.15852(19) 0.8736(2) 0.052(3) Uani 1 1 d . . . . .
H89 H 0.9360 0.1586 0.8733 0.063 Uiso 1 1 calc R U . . .
C90 C 0.7423(7) 0.20422(19) 0.87751(17) 0.040(2) Uani 1 1 d . . . . .
C91 C 0.6450(4) -0.02357(12) 0.8719(2) 0.079(2) Uani 1 1 d G . . . .
H91 H 0.6675 -0.0384 0.8736 0.095 Uiso 1 1 calc R U . . .
C92 C 0.6834(3) -0.00240(15) 0.86904(18) 0.057(3) Uani 1 1 d G U . . .
C93 C 0.6497(4) 0.01979(13) 0.8665(2) 0.079(2) Uani 1 1 d G . . . .
H93 H 0.6755 0.0340 0.8646 0.095 Uiso 1 1 calc R U . . .
C94 C 0.5776(4) 0.02082(13) 0.8668(2) 0.079(2) Uani 1 1 d G . . . .
H94 H 0.5551 0.0357 0.8651 0.095 Uiso 1 1 calc R U . . .
C95 C 0.5391(3) -0.00034(16) 0.8696(2) 0.073(4) Uani 1 1 d G . . . .
C96 C 0.5728(4) -0.02254(14) 0.8722(2) 0.079(2) Uani 1 1 d G . . . .
H96 H 0.5471 -0.0367 0.8741 0.095 Uiso 1 1 calc R U . . .
C97 C 0.7619(6) -0.0032(2) 0.8685(2) 0.051(3) Uani 1 1 d . U . . .
C98 C 0.4346(3) 0.24979(18) 0.8780(3) 0.098(7) Uani 1 1 d G U . . .
C99 C 0.3979(5) 0.22802(15) 0.8769(3) 0.197(18) Uani 1 1 d G U . . .
H99 H 0.4216 0.2133 0.8762 0.236 Uiso 1 1 calc R U . . .
C100 C 0.3256(5) 0.22826(16) 0.8770(3) 0.124(7) Uani 1 1 d G . . . .
H100 H 0.3011 0.2137 0.8763 0.149 Uiso 1 1 calc R U . . .
C101 C 0.2901(3) 0.2503(2) 0.8781(3) 0.120(9) Uani 1 1 d G . . . .
C102 C 0.3268(4) 0.27203(16) 0.8791(3) 0.124(7) Uani 1 1 d G . . . .
H102 H 0.3031 0.2868 0.8798 0.149 Uiso 1 1 calc R U . . .
C104 C 0.3990(4) 0.27180(15) 0.87903(18) 0.055(3) Uani 1 1 d G U . . .
H104 H 0.4236 0.2864 0.8797 0.066 Uiso 1 1 calc R U . . .
C105 C 0.5102(7) 0.2486(3) 0.8786(3) 0.084(6) Uani 1 1 d . . . . .
Cd1 Cd 0.90143(4) -0.00692(2) 0.86819(2) 0.02919(19) Uani 1 1 d . . . . .
Cd2 Cd 0.65064(4) 0.24403(2) 0.87963(2) 0.0415(2) Uani 1 1 d . . . . .
Fe1 Fe 0.91541(16) -0.13458(3) 0.98911(3) 0.0643(7) Uani 1 1 d . . . . .
Fe2 Fe 0.83250(17) 0.11649(4) 0.73906(3) 0.0721(9) Uani 1 1 d . . . . .
N1 N 0.8454(6) -0.25731(16) 1.08447(16) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.9074(8) -0.16960(19) 0.97708(16) 0.070(4) Uani 1 1 d . . . . .
N3 N 0.9373(7) -0.12985(18) 0.95702(15) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.9059(5) -0.00166(17) 0.90404(13) 0.0399(19) Uani 1 1 d . . . . .
N5 N 0.9048(5) -0.00923(15) 0.83252(13) 0.0390(19) Uani 1 1 d . . . . .
N6 N 0.8172(8) 0.08042(19) 0.72890(15) 0.071(4) Uani 1 1 d . . . . .
N7 N 0.8343(8) 0.12036(19) 0.70616(16) 0.067(4) Uani 1 1 d . . . . .
N8 N 0.8428(9) 0.2493(2) 0.6559(2) 0.085(5) Uani 1 1 d . . . . .
O1 O 0.8524(8) -0.14556(15) 1.01072(14) 0.083(4) Uani 1 1 d . . . . .
O2 O 0.8686(7) -0.10415(16) 0.98738(13) 0.073(3) Uani 1 1 d . . . . .
O3 O 1.0000 -0.1330(3) 1.0000 0.075(4) Uani 1 2 d S T P . .
O4 O 0.8943(7) 0.10314(15) 0.75947(14) 0.079(4) Uani 1 1 d . . . . .
O5 O 0.8845(7) 0.14682(14) 0.73879(13) 0.080(4) Uani 1 1 d . . . . .
O6 O 0.7500 0.1228(2) 0.7500 0.076(5) Uani 1 2 d S T P . .
O7 O 0.9753(4) 0.02634(11) 0.86536(11) 0.0312(15) Uani 1 1 d . . . . .
O8 O 1.0686(4) 0.04712(13) 0.87304(13) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.6758(5) 0.20300(15) 0.87550(14) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.7728(4) 0.22345(13) 0.88145(13) 0.0445(19) Uani 1 1 d . . . . .
O11 O 0.5400(5) 0.22799(17) 0.8771(2) 0.084(3) Uani 1 1 d . . . . .
O12 O 0.5459(5) 0.26801(17) 0.8810(2) 0.084(3) Uani 1 1 d . . . . .
O13 O 0.7891(5) -0.02384(17) 0.8699(2) 0.078(3) Uani 1 1 d . . . . .
O14 O 0.7963(3) 0.01629(12) 0.86704(12) 0.0381(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.35(2) . ?
C1 N1 1.359(16) . ?
C2 C3 1.390(19) . ?
C3 C4 1.410(19) . ?
C4 C5 1.38(2) . ?
C4 C12 1.477(17) . ?
C5 N1 1.327(14) . ?
C6 C8 1.50(2) . ?
C6 C9 1.538(17) . ?
C6 C10 1.573(18) . ?
C6 C7 1.60(2) . ?
C10 C15 1.401(18) . ?
C10 C11 1.401(17) . ?
C11 C12 1.372(18) . ?
C12 C13 1.368(19) . ?
C13 C14 1.434(18) . ?
C14 C15 1.42(2) . ?
C14 C16 1.441(18) . ?
C15 O1 1.309(16) . ?
C16 N2 1.295(16) . ?
C17 N2 1.469(16) . ?
C17 C18 1.52(2) . ?
C17 C22 1.551(19) . ?
C18 C19 1.49(2) . ?
C19 C20 1.61(2) . ?
C20 C21 1.51(2) . ?
C21 C22 1.532(16) . ?
C22 N3 1.456(17) . ?
C23 N3 1.268(16) . ?
C23 C24 1.497(19) . ?
C24 C25 1.400(17) . ?
C24 C29 1.437(18) . ?
C25 C26 1.43(2) . ?
C26 C27 1.400(19) . ?
C26 C35 1.456(17) . ?
C27 C28 1.377(17) . ?
C28 C29 1.413(19) . ?
C28 C30 1.530(18) . ?
C29 O2 1.320(14) . ?
C30 C32 1.47(3) . ?
C30 C33 1.52(2) . ?
C30 C31 1.62(3) . ?
C34 N4 1.325(13) . ?
C34 C35 1.418(17) . ?
C35 C36 1.38(2) . ?
C36 C37 1.420(18) . ?
C37 C38 1.378(18) . ?
C38 N4 1.365(16) . ?
C39 N5 1.329(14) . ?
C39 C40 1.398(17) . ?
C40 C41 1.386(17) . ?
C41 C42 1.387(15) . ?
C42 C43 1.381(15) . ?
C42 C50 1.483(15) . ?
C43 N5 1.350(12) . ?
C44 C47 1.522(16) . ?
C44 C48 1.537(17) . ?
C44 C45 1.54(2) . ?
C44 C46 1.58(2) . ?
C48 C49 1.345(16) . ?
C48 C53 1.435(17) . ?
C49 C50 1.419(17) . ?
C50 C51 1.380(16) . ?
C51 C52 1.403(17) . ?
C52 C53 1.421(18) . ?
C52 C54 1.434(17) . ?
C53 O4 1.309(13) . ?
C54 N6 1.286(16) . ?
C55 N6 1.470(14) . ?
C55 C60 1.53(2) . ?
C55 C56 1.582(15) . ?
C56 C57 1.516(15) . ?
C57 C58 1.521(19) . ?
C58 C59 1.521(16) . ?
C59 C60 1.559(15) . ?
C60 N7 1.468(15) . ?
C61 N7 1.268(16) . ?
C61 C62 1.479(18) . ?
C62 C63 1.376(18) . ?
C62 C67 1.412(19) . ?
C63 C64 1.37(2) . ?
C64 C65 1.40(2) . ?
C64 C73 1.510(19) . ?
C65 C66 1.417(19) . ?
C66 C67 1.45(2) . ?
C66 C68 1.51(2) . ?
C67 O5 1.268(15) . ?
C68 C69 1.45(4) . ?
C68 C70 1.47(4) . ?
C68 C71 1.53(2) . ?
C72 N8 1.351(16) . ?
C72 C73 1.38(2) . ?
C73 C74 1.38(3) . ?
C74 C75 1.45(3) . ?
C75 C76 1.41(3) . ?
C76 N8 1.36(2) . ?
C77 C78 1.379(15) . ?
C77 C82 1.378(14) . ?
C77 C83 1.487(12) . ?
C78 C79 1.396(14) . ?
C79 C80 1.392(14) . ?
C80 C81 1.400(14) . ?
C80 C84 1.488(11) . ?
C81 C82 1.384(14) . ?
C83 O8 1.229(12) . ?
C83 O7 1.262(11) . ?
C84 C89 1.368(15) . ?
C84 C85 1.400(16) . ?
C85 C86 1.378(14) . ?
C86 C87 1.380(15) . ?
C87 C88 1.377(16) . ?
C87 C90 1.511(14) . ?
C88 C89 1.386(14) . ?
C90 O10 1.233(14) . ?
C90 O9 1.288(15) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 C97 1.512(13) . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 C95 1.506(11) 2_655 ?
C97 O13 1.254(14) . ?
C97 O14 1.260(14) . ?
C97 Cd1 2.693(12) . ?
C98 C99 1.3900 . ?
C98 C104 1.3900 . ?
C98 C105 1.459(15) . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C101 C101 1.545(12) 14 ?
C102 C104 1.3900 . ?
C105 O12 1.277(19) . ?
C105 O11 1.273(19) . ?
C105 Cd2 2.715(14) . ?
Cd1 N5 2.292(8) . ?
Cd1 O8 2.303(7) 2_755 ?
Cd1 N4 2.319(8) . ?
Cd1 O7 2.321(7) . ?
Cd1 O13 2.355(10) . ?
Cd1 O14 2.392(6) . ?
Cd1 O7 2.607(7) 2_755 ?
Cd2 N1 2.305(11) 16_657 ?
Cd2 N8 2.300(14) 12_656 ?
Cd2 O11 2.309(10) . ?
Cd2 O9 2.320(8) . ?
Cd2 O10 2.318(8) 14_655 ?
Cd2 O12 2.409(9) . ?
Cd2 O10 2.611(8) . ?
Fe1 O3 1.774(3) . ?
Fe1 O2 1.901(10) . ?
Fe1 O1 1.938(11) . ?
Fe1 N2 2.078(11) . ?
Fe1 N3 2.117(10) . ?
Fe2 O6 1.771(4) . ?
Fe2 O4 1.915(10) . ?
Fe2 O5 1.943(10) . ?
Fe2 N6 2.106(10) . ?
Fe2 N7 2.121(10) . ?
N1 Cd2 2.305(11) 16_647 ?
N8 Cd2 2.300(14) 12_656 ?
O3 Fe1 1.774(3) 4_757 ?
O6 Fe2 1.771(4) 12_656 ?
O7 Cd1 2.607(7) 2_755 ?
O8 Cd1 2.303(7) 2_755 ?
O10 Cd2 2.319(8) 14_655 ?

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
C2 C1 N1 121.1(12) . . ?
C1 C2 C3 119.1(12) . . ?
C2 C3 C4 120.2(13) . . ?
C5 C4 C3 116.6(12) . . ?
C5 C4 C12 122.2(12) . . ?
C3 C4 C12 121.0(13) . . ?
N1 C5 C4 122.5(12) . . ?
C8 C6 C9 109.1(14) . . ?
C8 C6 C10 109.8(13) . . ?
C9 C6 C10 113.2(10) . . ?
C8 C6 C7 110.0(12) . . ?
C9 C6 C7 107.7(12) . . ?
C10 C6 C7 107.0(13) . . ?
C15 C10 C11 118.0(12) . . ?
C15 C10 C6 120.6(11) . . ?
C11 C10 C6 121.3(11) . . ?
C12 C11 C10 124.4(12) . . ?
C13 C12 C11 118.3(11) . . ?
C13 C12 C4 121.2(12) . . ?
C11 C12 C4 120.5(12) . . ?
C12 C13 C14 120.2(12) . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 C16 123.4(12) . . ?
C13 C14 C16 116.4(13) . . ?
O1 C15 C10 121.2(13) . . ?
O1 C15 C14 120.0(12) . . ?
C10 C15 C14 118.7(12) . . ?
N2 C16 C14 126.1(13) . . ?
N2 C17 C18 116.9(12) . . ?
N2 C17 C22 105.4(11) . . ?
C18 C17 C22 110.8(13) . . ?
C19 C18 C17 109.5(14) . . ?
C18 C19 C20 109.0(13) . . ?
C21 C20 C19 108.9(13) . . ?
C20 C21 C22 110.0(12) . . ?
N3 C22 C21 116.7(12) . . ?
N3 C22 C17 106.0(11) . . ?
C21 C22 C17 109.0(12) . . ?
N3 C23 C24 125.1(11) . . ?
C25 C24 C29 120.6(12) . . ?
C25 C24 C23 116.9(11) . . ?
C29 C24 C23 122.5(11) . . ?
C24 C25 C26 120.0(12) . . ?
C27 C26 C25 117.0(11) . . ?
C27 C26 C35 121.4(12) . . ?
C25 C26 C35 121.5(12) . . ?
C28 C27 C26 124.9(12) . . ?
C27 C28 C29 118.1(11) . . ?
C27 C28 C30 122.5(13) . . ?
C29 C28 C30 119.4(11) . . ?
O2 C29 C28 120.8(11) . . ?
O2 C29 C24 119.9(12) . . ?
C28 C29 C24 119.3(11) . . ?
C32 C30 C33 109.6(19) . . ?
C32 C30 C28 113.4(15) . . ?
C33 C30 C28 110.7(11) . . ?
C32 C30 C31 111.3(13) . . ?
C33 C30 C31 105.5(15) . . ?
C28 C30 C31 105.9(17) . . ?
N4 C34 C35 122.6(11) . . ?
C36 C35 C34 117.3(11) . . ?
C36 C35 C26 121.5(11) . . ?
C34 C35 C26 121.2(12) . . ?
C35 C36 C37 120.0(12) . . ?
C38 C37 C36 118.6(12) . . ?
N4 C38 C37 121.3(10) . . ?
N5 C39 C40 122.2(10) . . ?
C41 C40 C39 118.6(10) . . ?
C42 C41 C40 120.2(10) . . ?
C43 C42 C41 116.6(9) . . ?
C43 C42 C50 120.4(9) . . ?
C41 C42 C50 122.9(10) . . ?
N5 C43 C42 124.6(9) . . ?
C47 C44 C48 110.2(10) . . ?
C47 C44 C45 108.1(13) . . ?
C48 C44 C45 110.8(12) . . ?
C47 C44 C46 108.1(11) . . ?
C48 C44 C46 109.9(13) . . ?
C45 C44 C46 109.7(11) . . ?
C49 C48 C53 117.7(11) . . ?
C49 C48 C44 123.0(11) . . ?
C53 C48 C44 119.3(10) . . ?
C48 C49 C50 124.7(11) . . ?
C51 C50 C49 117.1(11) . . ?
C51 C50 C42 121.3(11) . . ?
C49 C50 C42 121.5(10) . . ?
C50 C51 C52 121.4(12) . . ?
C51 C52 C53 119.3(11) . . ?
C51 C52 C54 116.1(12) . . ?
C53 C52 C54 124.3(12) . . ?
O4 C53 C52 120.6(11) . . ?
O4 C53 C48 119.8(11) . . ?
C52 C53 C48 119.6(10) . . ?
N6 C54 C52 124.9(12) . . ?
N6 C55 C60 106.3(11) . . ?
N6 C55 C56 113.8(9) . . ?
C60 C55 C56 111.9(11) . . ?
C57 C56 C55 107.9(9) . . ?
C56 C57 C58 112.9(11) . . ?
C59 C58 C57 110.6(11) . . ?
C58 C59 C60 109.0(9) . . ?
N7 C60 C55 106.6(11) . . ?
N7 C60 C59 116.8(9) . . ?
C55 C60 C59 111.2(12) . . ?
N7 C61 C62 124.2(11) . . ?
C63 C62 C67 122.1(13) . . ?
C63 C62 C61 116.6(12) . . ?
C67 C62 C61 121.1(11) . . ?
C64 C63 C62 120.7(14) . . ?
C63 C64 C65 120.2(13) . . ?
C63 C64 C73 122.1(14) . . ?
C65 C64 C73 117.5(13) . . ?
C64 C65 C66 120.6(15) . . ?
C65 C66 C67 118.8(14) . . ?
C65 C66 C68 119.6(14) . . ?
C67 C66 C68 121.6(12) . . ?
O5 C67 C62 123.0(12) . . ?
O5 C67 C66 119.3(12) . . ?
C62 C67 C66 117.3(12) . . ?
C69 C68 C70 100.0(17) . . ?
C69 C68 C66 114.1(19) . . ?
C70 C68 C66 112(2) . . ?
C69 C68 C71 108(2) . . ?
C70 C68 C71 109(2) . . ?
C66 C68 C71 112.5(14) . . ?
N8 C72 C73 123.5(15) . . ?
C72 C73 C74 117.5(15) . . ?
C72 C73 C64 119.6(14) . . ?
C74 C73 C64 122.9(16) . . ?
C73 C74 C75 124(2) . . ?
C76 C75 C74 111(2) . . ?
N8 C76 C75 126.4(15) . . ?
C78 C77 C82 118.6(9) . . ?
C78 C77 C83 121.7(9) . . ?
C82 C77 C83 119.7(9) . . ?
C77 C78 C79 120.3(10) . . ?
C80 C79 C78 121.2(10) . . ?
C81 C80 C79 117.8(9) . . ?
C81 C80 C84 120.5(8) . . ?
C79 C80 C84 121.7(8) . . ?
C82 C81 C80 120.2(10) . . ?
C77 C82 C81 121.8(10) . . ?
O8 C83 O7 122.4(8) . . ?
O8 C83 C77 118.2(9) . . ?
O7 C83 C77 119.4(9) . . ?
C89 C84 C85 118.5(10) . . ?
C89 C84 C80 121.3(9) . . ?
C85 C84 C80 120.2(9) . . ?
C86 C85 C84 120.5(10) . . ?
C85 C86 C87 119.9(11) . . ?
C86 C87 C88 120.3(9) . . ?
C86 C87 C90 120.5(10) . . ?
C88 C87 C90 119.2(10) . . ?
C87 C88 C89 119.3(11) . . ?
C84 C89 C88 121.5(11) . . ?
O10 C90 O9 122.5(10) . . ?
O10 C90 C87 122.0(11) . . ?
O9 C90 C87 115.5(10) . . ?
C92 C91 C96 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 C97 119.2(7) . . ?
C91 C92 C97 120.8(6) . . ?
C92 C93 C94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C95 119.2(11) . 2_655 ?
C94 C95 C95 120.8(11) . 2_655 ?
C95 C96 C91 120.0 . . ?
O13 C97 O14 123.6(11) . . ?
O13 C97 C92 116.2(11) . . ?
O14 C97 C92 120.2(9) . . ?
O13 C97 Cd1 61.0(7) . . ?
O14 C97 Cd1 62.6(6) . . ?
C92 C97 Cd1 177.1(8) . . ?
C99 C98 C104 120.0 . . ?
C99 C98 C105 118.1(9) . . ?
C104 C98 C105 121.9(9) . . ?
C98 C99 C100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 C101 118.4(13) . 14 ?
C102 C101 C101 121.6(13) . 14 ?
C101 C102 C104 120.0 . . ?
C102 C104 C98 120.0 . . ?
O12 C105 O11 120.6(13) . . ?
O12 C105 C98 120.3(13) . . ?
O11 C105 C98 119.1(13) . . ?
O12 C105 Cd2 62.5(7) . . ?
O11 C105 Cd2 58.1(7) . . ?
C98 C105 Cd2 177.2(11) . . ?
N5 Cd1 O8 94.3(3) . 2_755 ?
N5 Cd1 N4 174.5(3) . . ?
O8 Cd1 N4 88.6(3) 2_755 . ?
N5 Cd1 O7 87.0(3) . . ?
O8 Cd1 O7 127.7(3) 2_755 . ?
N4 Cd1 O7 87.5(3) . . ?
N5 Cd1 O13 92.9(4) . . ?
O8 Cd1 O13 81.1(3) 2_755 . ?
N4 Cd1 O13 92.1(4) . . ?
O7 Cd1 O13 151.2(3) . . ?
N5 Cd1 O14 91.3(3) . . ?
O8 Cd1 O14 136.6(3) 2_755 . ?
N4 Cd1 O14 89.7(3) . . ?
O7 Cd1 O14 95.5(2) . . ?
O13 Cd1 O14 55.6(3) . . ?
N5 Cd1 O7 83.2(3) . 2_755 ?
O8 Cd1 O7 52.3(2) 2_755 2_755 ?
N4 Cd1 O7 95.0(3) . 2_755 ?
O7 Cd1 O7 76.0(2) . 2_755 ?
O13 Cd1 O7 132.6(3) . 2_755 ?
O14 Cd1 O7 170.1(2) . 2_755 ?
N5 Cd1 C97 92.3(4) . . ?
O8 Cd1 C97 108.8(3) 2_755 . ?
N4 Cd1 C97 91.1(4) . . ?
O7 Cd1 C97 123.4(3) . . ?
O13 Cd1 C97 27.7(3) . . ?
O14 Cd1 C97 27.9(3) . . ?
O7 Cd1 C97 159.9(3) 2_755 . ?
N1 Cd2 N8 172.6(5) 16_657 12_656 ?
N1 Cd2 O11 95.0(5) 16_657 . ?
N8 Cd2 O11 91.7(6) 12_656 . ?
N1 Cd2 O9 94.4(3) 16_657 . ?
N8 Cd2 O9 89.9(4) 12_656 . ?
O11 Cd2 O9 79.3(3) . . ?
N1 Cd2 O10 87.3(3) 16_657 14_655 ?
N8 Cd2 O10 85.3(4) 12_656 14_655 ?
O11 Cd2 O10 152.1(3) . 14_655 ?
O9 Cd2 O10 128.4(3) . 14_655 ?
N1 Cd2 O12 90.5(4) 16_657 . ?
N8 Cd2 O12 90.8(5) 12_656 . ?
O11 Cd2 O12 55.9(3) . . ?
O9 Cd2 O12 135.2(3) . . ?
O10 Cd2 O12 96.3(3) 14_655 . ?
N1 Cd2 O10 84.9(3) 16_657 . ?
N8 Cd2 O10 92.8(4) 12_656 . ?
O11 Cd2 O10 131.9(3) . . ?
O9 Cd2 O10 52.9(3) . . ?
O10 Cd2 O10 76.0(3) 14_655 . ?
O12 Cd2 O10 171.2(3) . . ?
N1 Cd2 C105 93.4(5) 16_657 . ?
N8 Cd2 C105 91.1(6) 12_656 . ?
O11 Cd2 C105 27.9(4) . . ?
O9 Cd2 C105 107.2(4) . . ?
O10 Cd2 C105 124.3(4) 14_655 . ?
O12 Cd2 C105 28.1(4) . . ?
O10 Cd2 C105 159.6(4) . . ?
O3 Fe1 O2 114.4(6) . . ?
O3 Fe1 O1 107.9(5) . . ?
O2 Fe1 O1 91.1(4) . . ?
O3 Fe1 N2 105.1(6) . . ?
O2 Fe1 N2 139.2(6) . . ?
O1 Fe1 N2 86.0(4) . . ?
O3 Fe1 N3 101.2(4) . . ?
O2 Fe1 N3 86.0(4) . . ?
O1 Fe1 N3 149.1(6) . . ?
N2 Fe1 N3 76.5(4) . . ?
O6 Fe2 O4 111.2(4) . . ?
O6 Fe2 O5 107.2(6) . . ?
O4 Fe2 O5 90.8(4) . . ?
O6 Fe2 N6 100.5(6) . . ?
O4 Fe2 N6 86.5(4) . . ?
O5 Fe2 N6 151.1(6) . . ?
O6 Fe2 N7 112.9(4) . . ?
O4 Fe2 N7 135.1(6) . . ?
O5 Fe2 N7 84.1(4) . . ?
N6 Fe2 N7 77.8(4) . . ?
C5 N1 C1 120.4(11) . . ?
C5 N1 Cd2 118.4(8) . 16_647 ?
C1 N1 Cd2 121.1(8) . 16_647 ?
C16 N2 C17 119.7(11) . . ?
C16 N2 Fe1 122.0(9) . . ?
C17 N2 Fe1 118.1(8) . . ?
C23 N3 C22 121.8(10) . . ?
C23 N3 Fe1 125.8(9) . . ?
C22 N3 Fe1 111.5(7) . . ?
C34 N4 C38 120.0(9) . . ?
C34 N4 Cd1 117.5(8) . . ?
C38 N4 Cd1 122.5(7) . . ?
C39 N5 C43 117.8(9) . . ?
C39 N5 Cd1 122.8(7) . . ?
C43 N5 Cd1 119.3(6) . . ?
C54 N6 C55 124.2(10) . . ?
C54 N6 Fe2 125.0(8) . . ?
C55 N6 Fe2 110.7(7) . . ?
C61 N7 C60 120.6(10) . . ?
C61 N7 Fe2 124.9(9) . . ?
C60 N7 Fe2 114.5(7) . . ?
C72 N8 C76 117.4(14) . . ?
C72 N8 Cd2 117.6(11) . 12_656 ?
C76 N8 Cd2 125.0(9) . 12_656 ?
C15 O1 Fe1 129.0(11) . . ?
C29 O2 Fe1 134.1(10) . . ?
Fe1 O3 Fe1 174.2(9) 4_757 . ?
C53 O4 Fe2 132.2(10) . . ?
C67 O5 Fe2 129.3(11) . . ?
Fe2 O6 Fe2 157.3(8) . 12_656 ?
C83 O7 Cd1 159.5(6) . . ?
C83 O7 Cd1 85.0(5) . 2_755 ?
Cd1 O7 Cd1 103.3(2) . 2_755 ?
C83 O8 Cd1 100.2(6) . 2_755 ?
C90 O9 Cd2 98.4(7) . . ?
C90 O10 Cd2 162.0(8) . 14_655 ?
C90 O10 Cd2 86.2(7) . . ?
Cd2 O10 Cd2 103.7(3) 14_655 . ?
C105 O11 Cd2 94.0(9) . . ?
C105 O12 Cd2 89.4(8) . . ?
C97 O13 Cd1 91.3(8) . . ?
C97 O14 Cd1 89.5(6) . . ?

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
N1 C1 C2 C3 -2(3) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C2 C3 C4 C12 -179(2) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C12 C4 C5 N1 177.5(17) . . . . ?
C8 C6 C10 C15 56(2) . . . . ?
C9 C6 C10 C15 177.9(18) . . . . ?
C7 C6 C10 C15 -64(2) . . . . ?
C8 C6 C10 C11 -121.2(17) . . . . ?
C9 C6 C10 C11 1(2) . . . . ?
C7 C6 C10 C11 119.4(16) . . . . ?
C15 C10 C11 C12 -2(3) . . . . ?
C6 C10 C11 C12 175.0(17) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C10 C11 C12 C4 179.0(18) . . . . ?
C5 C4 C12 C13 156.1(19) . . . . ?
C3 C4 C12 C13 -30(3) . . . . ?
C5 C4 C12 C11 -23(3) . . . . ?
C3 C4 C12 C11 151.4(19) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C4 C12 C13 C14 -179.2(18) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C16 -175.1(18) . . . . ?
C11 C10 C15 O1 -179.1(18) . . . . ?
C6 C10 C15 O1 4(3) . . . . ?
C11 C10 C15 C14 4(3) . . . . ?
C6 C10 C15 C14 -173.1(17) . . . . ?
C13 C14 C15 O1 178.8(19) . . . . ?
C16 C14 C15 O1 -4(3) . . . . ?
C13 C14 C15 C10 -4(3) . . . . ?
C16 C14 C15 C10 173.2(18) . . . . ?
C15 C14 C16 N2 9(3) . . . . ?
C13 C14 C16 N2 -173.2(19) . . . . ?
N2 C17 C18 C19 178.6(16) . . . . ?
C22 C17 C18 C19 -61(2) . . . . ?
C17 C18 C19 C20 60(2) . . . . ?
C18 C19 C20 C21 -60(2) . . . . ?
C19 C20 C21 C22 59.7(19) . . . . ?
C20 C21 C22 N3 -179.5(14) . . . . ?
C20 C21 C22 C17 -59.6(19) . . . . ?
N2 C17 C22 N3 -47.1(16) . . . . ?
C18 C17 C22 N3 -174.4(13) . . . . ?
N2 C17 C22 C21 -173.5(14) . . . . ?
C18 C17 C22 C21 59.3(18) . . . . ?
N3 C23 C24 C25 176.2(16) . . . . ?
N3 C23 C24 C29 -6(3) . . . . ?
C29 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C26 -179.9(15) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C24 C25 C26 C35 178.0(15) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C35 C26 C27 C28 -179.9(17) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C26 C27 C28 C30 -178.0(19) . . . . ?
C27 C28 C29 O2 -179.3(17) . . . . ?
C30 C28 C29 O2 0(3) . . . . ?
C27 C28 C29 C24 2(3) . . . . ?
C30 C28 C29 C24 -179.0(18) . . . . ?
C25 C24 C29 O2 177.5(16) . . . . ?
C23 C24 C29 O2 0(3) . . . . ?
C25 C24 C29 C28 -4(3) . . . . ?
C23 C24 C29 C28 178.8(17) . . . . ?
C27 C28 C30 C32 121(2) . . . . ?
C29 C28 C30 C32 -58(3) . . . . ?
C27 C28 C30 C33 -3(3) . . . . ?
C29 C28 C30 C33 178(2) . . . . ?
C27 C28 C30 C31 -116.7(19) . . . . ?
C29 C28 C30 C31 64(2) . . . . ?
N4 C34 C35 C36 2(2) . . . . ?
N4 C34 C35 C26 -178.7(13) . . . . ?
C27 C26 C35 C36 31(2) . . . . ?
C25 C26 C35 C36 -146.3(17) . . . . ?
C27 C26 C35 C34 -148.0(15) . . . . ?
C25 C26 C35 C34 35(2) . . . . ?
C34 C35 C36 C37 2(3) . . . . ?
C26 C35 C36 C37 -177.0(15) . . . . ?
C35 C36 C37 C38 -4(3) . . . . ?
C36 C37 C38 N4 1(2) . . . . ?
N5 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C40 C41 C42 C50 -175.9(19) . . . . ?
C41 C42 C43 N5 3(2) . . . . ?
C50 C42 C43 N5 178.4(14) . . . . ?
C47 C44 C48 C49 2(2) . . . . ?
C45 C44 C48 C49 121.7(16) . . . . ?
C46 C44 C48 C49 -117.0(16) . . . . ?
C47 C44 C48 C53 -179.6(14) . . . . ?
C45 C44 C48 C53 -59.9(19) . . . . ?
C46 C44 C48 C53 61.4(18) . . . . ?
C53 C48 C49 C50 1(2) . . . . ?
C44 C48 C49 C50 179.3(15) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C48 C49 C50 C42 -179.4(15) . . . . ?
C43 C42 C50 C51 -148.6(15) . . . . ?
C41 C42 C50 C51 26(3) . . . . ?
C43 C42 C50 C49 31(2) . . . . ?
C41 C42 C50 C49 -153.8(17) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C42 C50 C51 C52 176.3(16) . . . . ?
C50 C51 C52 C53 5(3) . . . . ?
C50 C51 C52 C54 179.1(17) . . . . ?
C51 C52 C53 O4 176.6(16) . . . . ?
C54 C52 C53 O4 3(3) . . . . ?
C51 C52 C53 C48 -4(3) . . . . ?
C54 C52 C53 C48 -177.1(17) . . . . ?
C49 C48 C53 O4 -179.6(15) . . . . ?
C44 C48 C53 O4 2(2) . . . . ?
C49 C48 C53 C52 1(2) . . . . ?
C44 C48 C53 C52 -177.6(16) . . . . ?
C51 C52 C54 N6 176.1(18) . . . . ?
C53 C52 C54 N6 -10(3) . . . . ?
N6 C55 C56 C57 -174.9(13) . . . . ?
C60 C55 C56 C57 -54.4(16) . . . . ?
C55 C56 C57 C58 56.8(16) . . . . ?
C56 C57 C58 C59 -61.1(14) . . . . ?
C57 C58 C59 C60 58.2(16) . . . . ?
N6 C55 C60 N7 -51.1(14) . . . . ?
C56 C55 C60 N7 -175.9(11) . . . . ?
N6 C55 C60 C59 -179.5(11) . . . . ?
C56 C55 C60 C59 55.7(15) . . . . ?
C58 C59 C60 N7 -179.5(14) . . . . ?
C58 C59 C60 C55 -56.8(16) . . . . ?
N7 C61 C62 C63 -171(2) . . . . ?
N7 C61 C62 C67 14(3) . . . . ?
C67 C62 C63 C64 3(4) . . . . ?
C61 C62 C63 C64 -172(2) . . . . ?
C62 C63 C64 C65 1(4) . . . . ?
C62 C63 C64 C73 -174(2) . . . . ?
C63 C64 C65 C66 -1(4) . . . . ?
C73 C64 C65 C66 175(2) . . . . ?
C64 C65 C66 C67 -3(4) . . . . ?
C64 C65 C66 C68 -180(2) . . . . ?
C63 C62 C67 O5 -179(2) . . . . ?
C61 C62 C67 O5 -4(3) . . . . ?
C63 C62 C67 C66 -6(3) . . . . ?
C61 C62 C67 C66 169(2) . . . . ?
C65 C66 C67 O5 179(2) . . . . ?
C68 C66 C67 O5 -4(4) . . . . ?
C65 C66 C67 C62 6(3) . . . . ?
C68 C66 C67 C62 -177(2) . . . . ?
C65 C66 C68 C69 -124(2) . . . . ?
C67 C66 C68 C69 59(3) . . . . ?
C65 C66 C68 C70 123(2) . . . . ?
C67 C66 C68 C70 -54(3) . . . . ?
C65 C66 C68 C71 0(4) . . . . ?
C67 C66 C68 C71 -177(2) . . . . ?
N8 C72 C73 C74 1(4) . . . . ?
N8 C72 C73 C64 180(2) . . . . ?
C63 C64 C73 C72 -34(4) . . . . ?
C65 C64 C73 C72 150(2) . . . . ?
C63 C64 C73 C74 145(3) . . . . ?
C65 C64 C73 C74 -31(4) . . . . ?
C72 C73 C74 C75 -1(5) . . . . ?
C64 C73 C74 C75 -180(3) . . . . ?
C73 C74 C75 C76 1(5) . . . . ?
C74 C75 C76 N8 -2(4) . . . . ?
C82 C77 C78 C79 3.4(17) . . . . ?
C83 C77 C78 C79 -174.5(10) . . . . ?
C77 C78 C79 C80 -3.2(19) . . . . ?
C78 C79 C80 C81 2.6(18) . . . . ?
C78 C79 C80 C84 -178.8(10) . . . . ?
C79 C80 C81 C82 -2.3(17) . . . . ?
C84 C80 C81 C82 179.0(10) . . . . ?
C78 C77 C82 C81 -3.3(17) . . . . ?
C83 C77 C82 C81 174.7(10) . . . . ?
C80 C81 C82 C77 2.7(18) . . . . ?
C78 C77 C83 O8 175.9(10) . . . . ?
C82 C77 C83 O8 -2.0(14) . . . . ?
C78 C77 C83 O7 -2.7(14) . . . . ?
C82 C77 C83 O7 179.3(9) . . . . ?
C81 C80 C84 C89 10.7(15) . . . . ?
C79 C80 C84 C89 -167.9(12) . . . . ?
C81 C80 C84 C85 -168.4(11) . . . . ?
C79 C80 C84 C85 13.0(15) . . . . ?
C89 C84 C85 C86 -2.5(17) . . . . ?
C80 C84 C85 C86 176.6(9) . . . . ?
C84 C85 C86 C87 -0.1(17) . . . . ?
C85 C86 C87 C88 0.9(17) . . . . ?
C85 C86 C87 C90 -176.7(10) . . . . ?
C86 C87 C88 C89 0.9(19) . . . . ?
C90 C87 C88 C89 178.6(11) . . . . ?
C85 C84 C89 C88 4.4(18) . . . . ?
C80 C84 C89 C88 -174.6(11) . . . . ?
C87 C88 C89 C84 -4(2) . . . . ?
C86 C87 C90 O10 173.3(11) . . . . ?
C88 C87 C90 O10 -4.4(17) . . . . ?
C86 C87 C90 O9 -6.3(15) . . . . ?
C88 C87 C90 O9 176.1(11) . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C91 C92 C97 -179.6(12) . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C97 C92 C93 C94 179.6(11) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C94 C95 C95 -178.9(2) . . . 2_655 ?
C94 C95 C96 C91 0.0 . . . . ?
C95 C95 C96 C91 178.96(17) 2_655 . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C93 C92 C97 O13 -176.7(11) . . . . ?
C91 C92 C97 O13 2.9(17) . . . . ?
C93 C92 C97 O14 4.2(17) . . . . ?
C91 C92 C97 O14 -176.2(10) . . . . ?
C104 C98 C99 C100 0.0 . . . . ?
C105 C98 C99 C100 177.8(16) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C101 C101 179.91(8) . . . 14 ?
C100 C101 C102 C104 0.0 . . . . ?
C101 C101 C102 C104 -179.90(8) 14 . . . ?
C101 C102 C104 C98 0.0 . . . . ?
C99 C98 C104 C102 0.0 . . . . ?
C105 C98 C104 C102 -177.8(17) . . . . ?
C99 C98 C105 O12 -175.1(15) . . . . ?
C104 C98 C105 O12 3(3) . . . . ?
C99 C98 C105 O11 4(2) . . . . ?
C104 C98 C105 O11 -178.5(15) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C4 C5 N1 Cd2 177.1(14) . . . 16_647 ?
C2 C1 N1 C5 1(3) . . . . ?
C2 C1 N1 Cd2 -177.6(15) . . . 16_647 ?
C14 C16 N2 C17 -169.4(18) . . . . ?
C14 C16 N2 Fe1 15(3) . . . . ?
C18 C17 N2 C16 -26(3) . . . . ?
C22 C17 N2 C16 -149.3(17) . . . . ?
C18 C17 N2 Fe1 150.0(13) . . . . ?
C22 C17 N2 Fe1 26.4(18) . . . . ?
C24 C23 N3 C22 -176.7(15) . . . . ?
C24 C23 N3 Fe1 -9(2) . . . . ?
C21 C22 N3 C23 -20(2) . . . . ?
C17 C22 N3 C23 -141.1(15) . . . . ?
C21 C22 N3 Fe1 170.8(12) . . . . ?
C17 C22 N3 Fe1 49.3(14) . . . . ?
C35 C34 N4 C38 -4.7(19) . . . . ?
C35 C34 N4 Cd1 177.1(10) . . . . ?
C37 C38 N4 C34 3(2) . . . . ?
C37 C38 N4 Cd1 -178.9(11) . . . . ?
C40 C39 N5 C43 1(2) . . . . ?
C40 C39 N5 Cd1 176.0(14) . . . . ?
C42 C43 N5 C39 -3.4(19) . . . . ?
C42 C43 N5 Cd1 -178.6(11) . . . . ?
C52 C54 N6 C55 176.7(17) . . . . ?
C52 C54 N6 Fe2 -6(3) . . . . ?
C60 C55 N6 C54 -132.9(17) . . . . ?
C56 C55 N6 C54 -9(2) . . . . ?
C60 C55 N6 Fe2 49.1(14) . . . . ?
C56 C55 N6 Fe2 172.7(11) . . . . ?
C62 C61 N7 C60 -171.7(17) . . . . ?
C62 C61 N7 Fe2 9(3) . . . . ?
C55 C60 N7 C61 -147.8(16) . . . . ?
C59 C60 N7 C61 -23(2) . . . . ?
C55 C60 N7 Fe2 31.3(15) . . . . ?
C59 C60 N7 Fe2 156.3(12) . . . . ?
C73 C72 N8 C76 -2(3) . . . . ?
C73 C72 N8 Cd2 -179.1(18) . . . 12_656 ?
C75 C76 N8 C72 2(4) . . . . ?
C75 C76 N8 Cd2 179(2) . . . 12_656 ?
C10 C15 O1 Fe1 153.8(14) . . . . ?
C14 C15 O1 Fe1 -29(3) . . . . ?
C28 C29 O2 Fe1 -153.6(14) . . . . ?
C24 C29 O2 Fe1 25(2) . . . . ?
C52 C53 O4 Fe2 23(2) . . . . ?
C48 C53 O4 Fe2 -156.8(12) . . . . ?
C62 C67 O5 Fe2 -32(3) . . . . ?
C66 C67 O5 Fe2 155.5(15) . . . . ?
O4 Fe2 O6 Fe2 -70.1(3) . . . 12_656 ?
O5 Fe2 O6 Fe2 -167.9(3) . . . 12_656 ?
N6 Fe2 O6 Fe2 20.2(3) . . . 12_656 ?
N7 Fe2 O6 Fe2 101.3(4) . . . 12_656 ?
O8 C83 O7 Cd1 116.0(16) . . . . ?
C77 C83 O7 Cd1 -65(2) . . . . ?
O8 C83 O7 Cd1 0.7(9) . . . 2_755 ?
C77 C83 O7 Cd1 179(100) . . . 2_755 ?
O7 C83 O8 Cd1 -0.8(11) . . . 2_755 ?
C77 C83 O8 Cd1 -179.4(6) . . . 2_755 ?
O10 C90 O9 Cd2 2.8(13) . . . . ?
C87 C90 O9 Cd2 -177.7(8) . . . . ?
O9 C90 O10 Cd2 -127(2) . . . 14_655 ?
C87 C90 O10 Cd2 54(3) . . . 14_655 ?
O9 C90 O10 Cd2 -2.5(11) . . . . ?
C87 C90 O10 Cd2 178.0(10) . . . . ?
O12 C105 O11 Cd2 -1(2) . . . . ?
C98 C105 O11 Cd2 -180(100) . . . . ?
O11 C105 O12 Cd2 1.2(19) . . . . ?
C98 C105 O12 Cd2 180(100) . . . . ?
O14 C97 O13 Cd1 -0.3(15) . . . . ?
C92 C97 O13 Cd1 -179.4(10) . . . . ?
O13 C97 O14 Cd1 0.3(15) . . . . ?
C92 C97 O14 Cd1 179(100) . . . . ?

_refine_diff_density_max         1.523
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.233

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 999634'
