# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_rhl14_0m
#TrackingRef 'web_deposit_cif_file_0_RichardJHooley_1366068432.rhl14_0m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 Cl2 Fe N15 O8'
_chemical_formula_weight         826.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   21.4191(8)
_cell_length_b                   10.8147(4)
_cell_length_c                   15.1758(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.398(1)
_cell_angle_gamma                90.00
_cell_volume                     3335.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.29

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_iucr_refine_instructions_details 
;
TITL rhl14_0m in P2(1)/c
CELL 0.71073 21.4191 10.8147 15.1758 90.000 108.398 90.000
ZERR 4.00 0.0008 0.0004 0.0006 0.000 0.001 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O Cl Fe
UNIT 112 100 60 32 8 4
OMIT -3 2 5
OMIT -1 4 4
L.S. 8
ACTA
BOND $H
FMAP 2
PLAN 20
EQIV $1 -x+1, y-1/2, -z+3/2
EQIV $2 -x+1, -y+1, -z+1
EQIV $3 x, y, z-1
EQIV $4 x, -y+3/2, z-1/2
HTAB N19 O5
HTAB N19 N7A
HTAB N20 O4
HTAB N20 O3_$1
HTAB N19A O1_$2
HTAB N19A N7
HTAB N20A O1_$3
HTAB N20A N3_$4
HTAB
SIZE 0.056 0.328 0.46
SHEL 99 0.75
CONF
WGHT 0.038100 4.026100
FVAR 0.107080
TEMP -173
MOLE 1
Fe1 6 0.274071 0.304930 0.223498 11.000000 0.013790 0.012750 =
0.014100 0.001620 0.004710 0.001960
N1 3 0.316883 0.412591 0.337865 11.000000 0.015630 0.012000 =
0.015550 0.000740 0.005230 0.001170
C2 1 0.300110 0.521644 0.369793 11.000000 0.017240 0.014720 =
0.016500 0.000570 0.007360 0.000500
N3 3 0.337513 0.579561 0.446161 11.000000 0.019150 0.015850 =
0.018360 -0.001630 0.005760 0.001190
C4 1 0.393494 0.522641 0.494684 11.000000 0.018540 0.016750 =
0.017900 0.001230 0.007620 -0.000790
N5 3 0.413570 0.411636 0.471474 11.000000 0.018560 0.016450 =
0.016550 0.000210 0.004990 0.001240
C6 1 0.374124 0.364525 0.394400 11.000000 0.017560 0.014520 =
0.014440 0.002110 0.006880 0.000570
N7 3 0.345798 0.203318 0.286383 11.000000 0.015310 0.011860 =
0.014200 0.001070 0.005430 0.000170
C8 1 0.391464 0.243319 0.364519 11.000000 0.015890 0.014020 =
0.014250 0.000940 0.005860 0.000560
C9 1 0.447023 0.174481 0.408601 11.000000 0.017380 0.017770 =
0.016310 0.000960 0.004000 0.000440
AFIX 43
H9 2 0.478862 0.203958 0.463518 11.000000 -1.200000
AFIX 0
C10 1 0.455006 0.061129 0.370419 11.000000 0.018760 0.017090 =
0.022000 0.001890 0.004810 0.003950
AFIX 43
H10 2 0.493353 0.013206 0.398221 11.000000 -1.200000
AFIX 0
C11 1 0.406964 0.017694 0.291577 11.000000 0.022550 0.012800 =
0.021610 -0.000700 0.007570 0.002360
AFIX 43
H11 2 0.411709 -0.060514 0.265904 11.000000 -1.200000
AFIX 0
C12 1 0.351916 0.090449 0.250931 11.000000 0.018700 0.013580 =
0.015900 0.000200 0.007320 -0.000120
N13 3 0.255684 0.163167 0.136981 11.000000 0.016610 0.015340 =
0.015220 0.000020 0.006000 0.000140
C14 1 0.296230 0.063741 0.167540 11.000000 0.017360 0.015320 =
0.016760 -0.000200 0.006250 -0.000080
C15 1 0.283907 -0.050730 0.124876 11.000000 0.023940 0.018030 =
0.024090 -0.002010 0.010550 0.001100
AFIX 43
H15 2 0.312297 -0.118736 0.148678 11.000000 -1.200000
AFIX 0
C16 1 0.229121 -0.064230 0.046441 11.000000 0.024160 0.022060 =
0.026630 -0.007580 0.009600 -0.004640
AFIX 43
H16 2 0.219098 -0.142019 0.016178 11.000000 -1.200000
AFIX 0
C17 1 0.189529 0.037114 0.013238 11.000000 0.020160 0.027620 =
0.022720 -0.005480 0.004370 -0.004490
AFIX 43
H17 2 0.152762 0.030199 -0.041479 11.000000 -1.200000
AFIX 0
C18 1 0.203501 0.148914 0.059837 11.000000 0.017840 0.021160 =
0.019060 -0.001110 0.004230 -0.000650
AFIX 43
H18 2 0.175474 0.217623 0.036751 11.000000 -1.200000
AFIX 0
N19 3 0.242424 0.574263 0.324436 11.000000 0.018640 0.020010 =
0.022840 -0.005340 0.002130 0.004490
H19A 2 0.230693 0.645660 0.343845 11.000000 -1.200000
H19B 2 0.216153 0.544475 0.274762 11.000000 -1.200000
N20 3 0.431938 0.574827 0.571577 11.000000 0.021610 0.021070 =
0.021160 -0.005420 0.002220 0.002110
H20A 2 0.420393 0.652942 0.588097 11.000000 -1.200000
H20B 2 0.469464 0.542164 0.602108 11.000000 -1.200000
N1A 3 0.312485 0.407352 0.139642 11.000000 0.015040 0.013920 =
0.015220 0.002050 0.005350 0.002000
C2A 1 0.368785 0.398421 0.115593 11.000000 0.016110 0.013250 =
0.015970 -0.001130 0.003780 -0.000480
N3A 3 0.384159 0.474199 0.055737 11.000000 0.016540 0.015930 =
0.019950 0.001260 0.007400 0.000420
C4A 1 0.341995 0.566603 0.021737 11.000000 0.018760 0.016940 =
0.017630 0.001840 0.005390 -0.000040
N5A 3 0.282980 0.581146 0.036332 11.000000 0.018640 0.018350 =
0.019630 0.006120 0.007430 0.002710
C6A 1 0.271420 0.498179 0.093008 11.000000 0.017240 0.014930 =
0.016790 0.000690 0.005710 0.001700
N7A 3 0.200122 0.402417 0.161654 11.000000 0.016700 0.017180 =
0.015570 0.000960 0.005870 0.001980
C8A 1 0.205579 0.495091 0.104981 11.000000 0.018940 0.018100 =
0.017380 0.002530 0.006500 0.003180
C9A 1 0.153208 0.572184 0.062234 11.000000 0.021960 0.021440 =
0.021490 0.004650 0.007640 0.006380
AFIX 43
H9A 2 0.157945 0.637926 0.023312 11.000000 -1.200000
AFIX 0
C10A 1 0.093439 0.550994 0.077688 11.000000 0.020160 0.026430 =
0.025090 0.005440 0.006540 0.008760
AFIX 43
H10A 2 0.056610 0.602132 0.048715 11.000000 -1.200000
AFIX 0
C11A 1 0.087599 0.454962 0.135545 11.000000 0.017550 0.025420 =
0.025500 0.002130 0.008520 0.003070
AFIX 43
H11A 2 0.046886 0.439596 0.146143 11.000000 -1.200000
AFIX 0
C12A 1 0.142262 0.381815 0.177622 11.000000 0.017680 0.018890 =
0.018010 0.000200 0.006170 0.000950
N13A 3 0.210096 0.232518 0.277686 11.000000 0.018010 0.016750 =
0.016140 -0.000690 0.005830 0.000140
C14A 1 0.147918 0.279904 0.243842 11.000000 0.018670 0.018570 =
0.018660 0.000670 0.006690 0.001140
C15A 1 0.095892 0.233510 0.269098 11.000000 0.017970 0.028210 =
0.027500 0.002440 0.010100 -0.000130
AFIX 43
H15A 2 0.053720 0.271139 0.247180 11.000000 -1.200000
AFIX 0
C16A 1 0.106233 0.131339 0.326842 11.000000 0.024360 0.026280 =
0.028530 0.002420 0.013320 -0.005160
AFIX 43
H16A 2 0.070938 0.096597 0.343852 11.000000 -1.200000
AFIX 0
C17A 1 0.168718 0.080255 0.359590 11.000000 0.026980 0.021750 =
0.021230 0.003770 0.008760 -0.002010
AFIX 43
H17A 2 0.176709 0.009360 0.398530 11.000000 -1.200000
AFIX 0
C18A 1 0.219344 0.134412 0.334533 11.000000 0.022340 0.017450 =
0.016980 0.002110 0.005580 0.000540
AFIX 43
H18A 2 0.262344 0.100668 0.358603 11.000000 -1.200000
AFIX 0
N19A 3 0.411155 0.307251 0.150848 11.000000 0.017620 0.019450 =
0.027000 0.008000 0.011820 0.005720
H19C 2 0.447166 0.302511 0.136678 11.000000 -1.200000
H19D 2 0.407810 0.263990 0.197149 11.000000 -1.200000
N20A 3 0.357224 0.649353 -0.033743 11.000000 0.023550 0.023950 =
0.033100 0.011510 0.015400 0.003850
H20C 2 0.393255 0.642724 -0.045728 11.000000 -1.200000
H20D 2 0.336031 0.722572 -0.048138 11.000000 -1.200000
Cl1 5 0.426480 0.825345 0.782481 11.000000 0.017830 0.014860 =
0.015300 -0.002090 0.002810 0.000800
O1 4 0.454953 0.757127 0.868267 11.000000 0.019900 0.023990 =
0.016330 0.004130 0.003600 0.000390
O2 4 0.356203 0.812127 0.752918 11.000000 0.017060 0.033330 =
0.032570 -0.004720 -0.001150 -0.000530
O3 4 0.444242 0.953769 0.797442 11.000000 0.030410 0.013180 =
0.029380 -0.004620 0.000620 -0.001470
O4 4 0.451918 0.775262 0.712513 11.000000 0.038440 0.027010 =
0.019240 -0.002890 0.013110 0.005180
MOLE 2
Cl2 5 0.089725 0.736294 0.347378 11.000000 0.022810 0.022660 =
0.024030 -0.004100 0.003550 0.004420
O5 4 0.158809 0.764809 0.367665 11.000000 0.024020 0.033300 =
0.051720 -0.004120 0.014340 0.006260
O6 4 0.053798 0.850959 0.334590 11.000000 0.024970 0.025290 =
0.049220 0.002020 0.008140 0.005870
O7 4 0.081450 0.673143 0.425430 11.000000 0.044910 0.049000 =
0.056050 0.023630 0.020380 0.006960
O8 4 0.067066 0.663974 0.265633 11.000000 0.061660 0.062980 =
0.051960 -0.040090 0.002420 -0.000580
MOLE 3
N1S 3 1.045803 0.282150 0.470783 11.000000 0.035520 0.048260 =
0.056900 -0.007360 0.015360 -0.005290
C2S 1 1.003765 0.345547 0.433116 11.000000 0.042990 0.035690 =
0.037230 -0.005110 0.017280 -0.009040
C3S 1 0.949714 0.428054 0.385378 11.000000 0.085660 0.051220 =
0.037570 -0.000430 0.017550 0.017900
AFIX 137
H3A 2 0.920525 0.438654 0.423217 11.000000 -1.500000
H3B 2 0.924877 0.392274 0.325186 11.000000 -1.500000
H3C 2 0.967462 0.508612 0.375690 11.000000 -1.500000
AFIX 0
HKLF 4
END
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66601
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.28
_reflns_number_total             8277
_reflns_number_gt                6905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0381P)^2^+4.0261P] where P=(Fo^2^+2Fc^2^)/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         8277
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Fe1 Fe 0.274071(13) 0.30493(2) 0.223498(18) 0.01348(7) Uani 1 1 d . . .
N1 N 0.31688(7) 0.41259(14) 0.33786(10) 0.0143(3) Uani 1 1 d . . .
C2 C 0.30011(9) 0.52164(17) 0.36979(13) 0.0157(3) Uani 1 1 d . . .
N3 N 0.33751(8) 0.57956(15) 0.44616(11) 0.0178(3) Uani 1 1 d . . .
C4 C 0.39349(9) 0.52264(18) 0.49468(13) 0.0173(4) Uani 1 1 d . . .
N5 N 0.41357(8) 0.41164(15) 0.47147(11) 0.0173(3) Uani 1 1 d . . .
C6 C 0.37412(9) 0.36452(17) 0.39440(12) 0.0151(3) Uani 1 1 d . . .
N7 N 0.34580(7) 0.20332(14) 0.28638(10) 0.0136(3) Uani 1 1 d . . .
C8 C 0.39146(9) 0.24332(17) 0.36452(12) 0.0145(3) Uani 1 1 d . . .
C9 C 0.44702(9) 0.17448(18) 0.40860(13) 0.0175(4) Uani 1 1 d . . .
H9 H 0.4789 0.2040 0.4635 0.021 Uiso 1 1 calc R . .
C10 C 0.45501(10) 0.06113(18) 0.37042(14) 0.0197(4) Uani 1 1 d . . .
H10 H 0.4934 0.0132 0.3982 0.024 Uiso 1 1 calc R . .
C11 C 0.40696(10) 0.01769(17) 0.29158(13) 0.0188(4) Uani 1 1 d . . .
H11 H 0.4117 -0.0605 0.2659 0.023 Uiso 1 1 calc R . .
C12 C 0.35192(9) 0.09045(17) 0.25093(13) 0.0156(3) Uani 1 1 d . . .
N13 N 0.25568(8) 0.16317(14) 0.13698(11) 0.0155(3) Uani 1 1 d . . .
C14 C 0.29623(9) 0.06374(17) 0.16754(13) 0.0163(4) Uani 1 1 d . . .
C15 C 0.28391(10) -0.05073(19) 0.12488(14) 0.0213(4) Uani 1 1 d . . .
H15 H 0.3123 -0.1187 0.1487 0.026 Uiso 1 1 calc R . .
C16 C 0.22912(10) -0.0642(2) 0.04644(15) 0.0239(4) Uani 1 1 d . . .
H16 H 0.2191 -0.1420 0.0162 0.029 Uiso 1 1 calc R . .
C17 C 0.18953(10) 0.0371(2) 0.01324(15) 0.0241(4) Uani 1 1 d . . .
H17 H 0.1528 0.0302 -0.0415 0.029 Uiso 1 1 calc R . .
C18 C 0.20350(10) 0.14891(19) 0.05984(13) 0.0197(4) Uani 1 1 d . . .
H18 H 0.1755 0.2176 0.0368 0.024 Uiso 1 1 calc R . .
N19 N 0.24242(9) 0.57426(17) 0.32444(13) 0.0215(3) Uani 1 1 d . . .
H19A H 0.2307(12) 0.646(3) 0.3438(17) 0.026 Uiso 1 1 d . . .
H19B H 0.2162(12) 0.544(2) 0.2748(18) 0.026 Uiso 1 1 d . . .
N20 N 0.43194(9) 0.57483(17) 0.57158(12) 0.0223(4) Uani 1 1 d . . .
H20A H 0.4204(12) 0.653(3) 0.5881(17) 0.027 Uiso 1 1 d . . .
H20B H 0.4695(13) 0.542(2) 0.6021(18) 0.027 Uiso 1 1 d . . .
N1A N 0.31249(7) 0.40735(14) 0.13964(10) 0.0146(3) Uani 1 1 d . . .
C2A C 0.36878(9) 0.39842(17) 0.11559(13) 0.0154(3) Uani 1 1 d . . .
N3A N 0.38416(8) 0.47420(15) 0.05574(11) 0.0171(3) Uani 1 1 d . . .
C4A C 0.34199(9) 0.56660(18) 0.02174(13) 0.0179(4) Uani 1 1 d . . .
N5A N 0.28298(8) 0.58115(15) 0.03633(11) 0.0185(3) Uani 1 1 d . . .
C6A C 0.27142(9) 0.49818(17) 0.09301(13) 0.0162(4) Uani 1 1 d . . .
N7A N 0.20012(8) 0.40242(15) 0.16165(11) 0.0163(3) Uani 1 1 d . . .
C8A C 0.20558(9) 0.49509(18) 0.10498(13) 0.0180(4) Uani 1 1 d . . .
C9A C 0.15321(10) 0.57218(19) 0.06223(14) 0.0214(4) Uani 1 1 d . . .
H9A H 0.1579 0.6379 0.0233 0.026 Uiso 1 1 calc R . .
C10A C 0.09344(10) 0.5510(2) 0.07769(15) 0.0240(4) Uani 1 1 d . . .
H10A H 0.0566 0.6021 0.0487 0.029 Uiso 1 1 calc R . .
C11A C 0.08760(10) 0.45496(19) 0.13554(14) 0.0224(4) Uani 1 1 d . . .
H11A H 0.0469 0.4396 0.1461 0.027 Uiso 1 1 calc R . .
C12A C 0.14226(9) 0.38181(18) 0.17762(13) 0.0181(4) Uani 1 1 d . . .
N13A N 0.21010(8) 0.23252(15) 0.27769(11) 0.0169(3) Uani 1 1 d . . .
C14A C 0.14792(10) 0.27990(18) 0.24384(13) 0.0184(4) Uani 1 1 d . . .
C15A C 0.09589(10) 0.2335(2) 0.26910(15) 0.0239(4) Uani 1 1 d . . .
H15A H 0.0537 0.2711 0.2472 0.029 Uiso 1 1 calc R . .
C16A C 0.10623(11) 0.1313(2) 0.32684(15) 0.0252(4) Uani 1 1 d . . .
H16A H 0.0709 0.0966 0.3439 0.030 Uiso 1 1 calc R . .
C17A C 0.16872(10) 0.0803(2) 0.35959(14) 0.0231(4) Uani 1 1 d . . .
H17A H 0.1767 0.0094 0.3985 0.028 Uiso 1 1 calc R . .
C18A C 0.21934(10) 0.13441(18) 0.33453(13) 0.0191(4) Uani 1 1 d . . .
H18A H 0.2623 0.1007 0.3586 0.023 Uiso 1 1 calc R . .
N19A N 0.41115(8) 0.30725(16) 0.15085(13) 0.0202(3) Uani 1 1 d . . .
H19C H 0.4472(13) 0.303(2) 0.1367(17) 0.024 Uiso 1 1 d . . .
H19D H 0.4078(12) 0.264(2) 0.1971(18) 0.024 Uiso 1 1 d . . .
N20A N 0.35722(9) 0.64935(18) -0.03374(13) 0.0254(4) Uani 1 1 d . . .
H20C H 0.3933(14) 0.643(2) -0.0457(18) 0.030 Uiso 1 1 d . . .
H20D H 0.3360(13) 0.723(3) -0.0481(18) 0.030 Uiso 1 1 d . . .
Cl1 Cl 0.42648(2) 0.82535(4) 0.78248(3) 0.01657(10) Uani 1 1 d . . .
O1 O 0.45495(7) 0.75713(13) 0.86827(9) 0.0206(3) Uani 1 1 d . . .
O2 O 0.35620(7) 0.81213(15) 0.75292(11) 0.0298(3) Uani 1 1 d . . .
O3 O 0.44424(8) 0.95377(13) 0.79744(11) 0.0264(3) Uani 1 1 d . . .
O4 O 0.45192(8) 0.77526(14) 0.71251(10) 0.0273(3) Uani 1 1 d . . .
Cl2 Cl 0.08972(2) 0.73629(5) 0.34738(3) 0.02407(11) Uani 1 1 d . . .
O5 O 0.15881(8) 0.76481(16) 0.36766(13) 0.0358(4) Uani 1 1 d . . .
O6 O 0.05380(8) 0.85096(15) 0.33459(13) 0.0340(4) Uani 1 1 d . . .
O7 O 0.08145(10) 0.67314(19) 0.42543(15) 0.0489(5) Uani 1 1 d . . .
O8 O 0.06707(11) 0.6640(2) 0.26563(15) 0.0625(7) Uani 1 1 d . . .
N1S N 1.04580(12) 0.2821(2) 0.47078(18) 0.0467(6) Uani 1 1 d . . .
C2S C 1.00377(14) 0.3455(3) 0.43312(18) 0.0376(6) Uani 1 1 d . . .
C3S C 0.94971(18) 0.4281(3) 0.3854(2) 0.0586(9) Uani 1 1 d . . .
H3A H 0.9205 0.4387 0.4232 0.088 Uiso 1 1 calc R . .
H3B H 0.9249 0.3923 0.3252 0.088 Uiso 1 1 calc R . .
H3C H 0.9675 0.5086 0.3757 0.088 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01379(13) 0.01275(13) 0.01410(13) 0.00162(9) 0.00471(10) 0.00196(10)
N1 0.0156(7) 0.0120(7) 0.0156(7) 0.0007(6) 0.0052(6) 0.0012(6)
C2 0.0172(9) 0.0147(8) 0.0165(8) 0.0006(7) 0.0074(7) 0.0005(7)
N3 0.0191(8) 0.0159(8) 0.0184(8) -0.0016(6) 0.0058(6) 0.0012(6)
C4 0.0185(9) 0.0167(9) 0.0179(9) 0.0012(7) 0.0076(7) -0.0008(7)
N5 0.0186(8) 0.0164(8) 0.0165(7) 0.0002(6) 0.0050(6) 0.0012(6)
C6 0.0176(9) 0.0145(8) 0.0144(8) 0.0021(7) 0.0069(7) 0.0006(7)
N7 0.0153(7) 0.0119(7) 0.0142(7) 0.0011(6) 0.0054(6) 0.0002(6)
C8 0.0159(8) 0.0140(8) 0.0142(8) 0.0009(7) 0.0059(7) 0.0006(7)
C9 0.0174(9) 0.0178(9) 0.0163(8) 0.0010(7) 0.0040(7) 0.0004(7)
C10 0.0188(9) 0.0171(9) 0.0220(9) 0.0019(7) 0.0048(7) 0.0040(7)
C11 0.0225(10) 0.0128(9) 0.0216(9) -0.0007(7) 0.0076(8) 0.0024(7)
C12 0.0187(9) 0.0136(8) 0.0159(8) 0.0002(7) 0.0073(7) -0.0001(7)
N13 0.0166(7) 0.0153(7) 0.0152(7) 0.0000(6) 0.0060(6) 0.0001(6)
C14 0.0174(9) 0.0153(9) 0.0168(8) -0.0002(7) 0.0063(7) -0.0001(7)
C15 0.0239(10) 0.0180(9) 0.0241(10) -0.0020(8) 0.0106(8) 0.0011(8)
C16 0.0242(10) 0.0221(10) 0.0266(10) -0.0076(8) 0.0096(8) -0.0046(8)
C17 0.0202(10) 0.0276(11) 0.0227(10) -0.0055(8) 0.0044(8) -0.0045(8)
C18 0.0178(9) 0.0212(9) 0.0191(9) -0.0011(7) 0.0042(7) -0.0007(7)
N19 0.0186(8) 0.0200(8) 0.0228(9) -0.0053(7) 0.0021(7) 0.0045(7)
N20 0.0216(9) 0.0211(9) 0.0212(8) -0.0054(7) 0.0022(7) 0.0021(7)
N1A 0.0150(7) 0.0139(7) 0.0152(7) 0.0020(6) 0.0054(6) 0.0020(6)
C2A 0.0161(8) 0.0132(8) 0.0160(8) -0.0011(7) 0.0038(7) -0.0005(7)
N3A 0.0165(8) 0.0159(8) 0.0200(8) 0.0013(6) 0.0074(6) 0.0004(6)
C4A 0.0188(9) 0.0169(9) 0.0176(9) 0.0018(7) 0.0054(7) 0.0000(7)
N5A 0.0186(8) 0.0184(8) 0.0196(8) 0.0061(6) 0.0074(6) 0.0027(6)
C6A 0.0172(9) 0.0149(8) 0.0168(8) 0.0007(7) 0.0057(7) 0.0017(7)
N7A 0.0167(8) 0.0172(8) 0.0156(7) 0.0010(6) 0.0059(6) 0.0020(6)
C8A 0.0189(9) 0.0181(9) 0.0174(9) 0.0025(7) 0.0065(7) 0.0032(7)
C9A 0.0220(10) 0.0214(10) 0.0215(9) 0.0047(8) 0.0076(8) 0.0064(8)
C10A 0.0202(10) 0.0264(11) 0.0251(10) 0.0054(8) 0.0065(8) 0.0088(8)
C11A 0.0175(9) 0.0254(10) 0.0255(10) 0.0021(8) 0.0085(8) 0.0031(8)
C12A 0.0177(9) 0.0189(9) 0.0180(9) 0.0002(7) 0.0062(7) 0.0009(7)
N13A 0.0180(8) 0.0168(8) 0.0161(7) -0.0007(6) 0.0058(6) 0.0001(6)
C14A 0.0187(9) 0.0186(9) 0.0187(9) 0.0007(7) 0.0067(7) 0.0011(7)
C15A 0.0180(9) 0.0282(11) 0.0275(10) 0.0024(8) 0.0101(8) -0.0001(8)
C16A 0.0244(10) 0.0263(11) 0.0285(11) 0.0024(9) 0.0133(9) -0.0052(8)
C17A 0.0270(10) 0.0217(10) 0.0212(10) 0.0038(8) 0.0088(8) -0.0020(8)
C18A 0.0223(10) 0.0175(9) 0.0170(9) 0.0021(7) 0.0056(7) 0.0005(7)
N19A 0.0176(8) 0.0195(8) 0.0270(9) 0.0080(7) 0.0118(7) 0.0057(6)
N20A 0.0235(9) 0.0240(9) 0.0331(10) 0.0115(8) 0.0154(8) 0.0039(7)
Cl1 0.0178(2) 0.0149(2) 0.0153(2) -0.00209(15) 0.00281(16) 0.00080(16)
O1 0.0199(7) 0.0240(7) 0.0163(7) 0.0041(5) 0.0036(5) 0.0004(6)
O2 0.0171(7) 0.0333(9) 0.0326(8) -0.0047(7) -0.0012(6) -0.0005(6)
O3 0.0304(8) 0.0132(7) 0.0294(8) -0.0046(6) 0.0006(6) -0.0015(6)
O4 0.0384(9) 0.0270(8) 0.0192(7) -0.0029(6) 0.0131(6) 0.0052(7)
Cl2 0.0228(2) 0.0227(2) 0.0240(2) -0.00410(18) 0.00355(19) 0.00442(18)
O5 0.0240(8) 0.0333(9) 0.0517(11) -0.0041(8) 0.0143(8) 0.0063(7)
O6 0.0250(8) 0.0253(8) 0.0492(10) 0.0020(7) 0.0081(7) 0.0059(6)
O7 0.0449(11) 0.0490(12) 0.0560(12) 0.0236(10) 0.0204(10) 0.0070(9)
O8 0.0617(14) 0.0630(14) 0.0520(13) -0.0401(11) 0.0024(11) -0.0006(11)
N1S 0.0355(12) 0.0483(14) 0.0569(15) -0.0074(12) 0.0154(11) -0.0053(11)
C2S 0.0430(15) 0.0357(13) 0.0372(13) -0.0051(11) 0.0173(11) -0.0090(12)
C3S 0.086(2) 0.0512(19) 0.0376(15) -0.0004(13) 0.0176(16) 0.0179(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N7 1.8850(15) . ?
Fe1 N7A 1.8875(16) . ?
Fe1 N13A 1.9694(16) . ?
Fe1 N13 1.9756(16) . ?
Fe1 N1A 2.0456(15) . ?
Fe1 N1 2.0504(15) . ?
N1 C6 1.358(2) . ?
N1 C2 1.366(2) . ?
C2 N19 1.337(2) . ?
C2 N3 1.338(2) . ?
N3 C4 1.342(2) . ?
C4 N20 1.324(3) . ?
C4 N5 1.359(2) . ?
N5 C6 1.311(2) . ?
C6 C8 1.472(3) . ?
N7 C8 1.348(2) . ?
N7 C12 1.357(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.468(3) . ?
N13 C18 1.348(2) . ?
N13 C14 1.368(2) . ?
C14 C15 1.383(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N19 H19A 0.89(3) . ?
N19 H19B 0.85(3) . ?
N20 H20A 0.94(3) . ?
N20 H20B 0.87(3) . ?
N1A C6A 1.359(2) . ?
N1A C2A 1.369(2) . ?
C2A N19A 1.332(2) . ?
C2A N3A 1.339(2) . ?
N3A C4A 1.337(2) . ?
C4A N20A 1.338(3) . ?
C4A N5A 1.360(2) . ?
N5A C6A 1.319(2) . ?
C6A C8A 1.478(3) . ?
N7A C8A 1.350(2) . ?
N7A C12A 1.354(2) . ?
C8A C9A 1.384(3) . ?
C9A C10A 1.391(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.391(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(3) . ?
C11A H11A 0.9500 . ?
C12A C14A 1.471(3) . ?
N13A C18A 1.342(2) . ?
N13A C14A 1.367(2) . ?
C14A C15A 1.382(3) . ?
C15A C16A 1.384(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.387(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.387(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
N19A H19C 0.87(3) . ?
N19A H19D 0.87(3) . ?
N20A H20C 0.85(3) . ?
N20A H20D 0.90(3) . ?
Cl1 O2 1.4357(15) . ?
Cl1 O3 1.4390(14) . ?
Cl1 O4 1.4432(15) . ?
Cl1 O1 1.4526(14) . ?
Cl2 O8 1.4164(19) . ?
Cl2 O7 1.4260(19) . ?
Cl2 O6 1.4399(16) . ?
Cl2 O5 1.4463(17) . ?
N1S C2S 1.133(4) . ?
C2S C3S 1.460(4) . ?
C3S H3A 0.9800 . ?
C3S H3B 0.9800 . ?
C3S H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Fe1 N7A 177.86(7) . . ?
N7 Fe1 N13A 96.90(7) . . ?
N7A Fe1 N13A 81.05(7) . . ?
N7 Fe1 N13 81.01(6) . . ?
N7A Fe1 N13 98.22(7) . . ?
N13A Fe1 N13 87.13(6) . . ?
N7 Fe1 N1A 101.95(6) . . ?
N7A Fe1 N1A 80.06(6) . . ?
N13A Fe1 N1A 160.84(6) . . ?
N13 Fe1 N1A 92.39(6) . . ?
N7 Fe1 N1 80.05(6) . . ?
N7A Fe1 N1 100.64(7) . . ?
N13A Fe1 N1 93.24(6) . . ?
N13 Fe1 N1 160.96(6) . . ?
N1A Fe1 N1 93.37(6) . . ?
C6 N1 C2 113.11(15) . . ?
C6 N1 Fe1 113.00(12) . . ?
C2 N1 Fe1 133.89(13) . . ?
N19 C2 N3 116.74(17) . . ?
N19 C2 N1 119.26(17) . . ?
N3 C2 N1 123.98(17) . . ?
C2 N3 C4 116.58(16) . . ?
N20 C4 N3 119.18(18) . . ?
N20 C4 N5 116.46(18) . . ?
N3 C4 N5 124.34(17) . . ?
C6 N5 C4 114.03(16) . . ?
N5 C6 N1 127.88(17) . . ?
N5 C6 C8 117.82(16) . . ?
N1 C6 C8 114.28(16) . . ?
C8 N7 C12 120.22(16) . . ?
C8 N7 Fe1 120.49(12) . . ?
C12 N7 Fe1 119.27(13) . . ?
N7 C8 C9 121.80(17) . . ?
N7 C8 C6 111.90(15) . . ?
C9 C8 C6 126.30(17) . . ?
C8 C9 C10 118.25(18) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 C11 120.12(18) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.98(17) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N7 C12 C11 120.53(17) . . ?
N7 C12 C14 111.41(16) . . ?
C11 C12 C14 128.03(17) . . ?
C18 N13 C14 117.91(16) . . ?
C18 N13 Fe1 127.05(13) . . ?
C14 N13 Fe1 114.37(12) . . ?
N13 C14 C15 122.54(17) . . ?
N13 C14 C12 113.19(16) . . ?
C15 C14 C12 124.24(18) . . ?
C14 C15 C16 118.65(19) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 118.98(19) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.87(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N13 C18 C17 121.97(19) . . ?
N13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C2 N19 H19A 120.7(16) . . ?
C2 N19 H19B 122.8(17) . . ?
H19A N19 H19B 116(2) . . ?
C4 N20 H20A 118.5(16) . . ?
C4 N20 H20B 120.8(17) . . ?
H20A N20 H20B 120(2) . . ?
C6A N1A C2A 113.08(15) . . ?
C6A N1A Fe1 113.21(12) . . ?
C2A N1A Fe1 133.53(12) . . ?
N19A C2A N3A 116.29(17) . . ?
N19A C2A N1A 119.39(17) . . ?
N3A C2A N1A 124.29(17) . . ?
C4A N3A C2A 116.01(16) . . ?
N3A C4A N20A 118.29(18) . . ?
N3A C4A N5A 124.98(17) . . ?
N20A C4A N5A 116.69(18) . . ?
C6A N5A C4A 113.76(16) . . ?
N5A C6A N1A 127.40(17) . . ?
N5A C6A C8A 118.57(17) . . ?
N1A C6A C8A 113.92(16) . . ?
C8A N7A C12A 120.30(16) . . ?
C8A N7A Fe1 120.25(13) . . ?
C12A N7A Fe1 119.40(13) . . ?
N7A C8A C9A 121.72(18) . . ?
N7A C8A C6A 111.90(16) . . ?
C9A C8A C6A 126.33(18) . . ?
C8A C9A C10A 118.33(19) . . ?
C8A C9A H9A 120.8 . . ?
C10A C9A H9A 120.8 . . ?
C11A C10A C9A 120.02(19) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C12A C11A C10A 118.97(18) . . ?
C12A C11A H11A 120.5 . . ?
C10A C11A H11A 120.5 . . ?
N7A C12A C11A 120.65(18) . . ?
N7A C12A C14A 111.28(16) . . ?
C11A C12A C14A 128.04(18) . . ?
C18A N13A C14A 117.81(17) . . ?
C18A N13A Fe1 127.00(14) . . ?
C14A N13A Fe1 114.70(13) . . ?
N13A C14A C15A 122.34(18) . . ?
N13A C14A C12A 113.46(16) . . ?
C15A C14A C12A 124.19(18) . . ?
C14A C15A C16A 118.92(19) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
C15A C16A C17A 119.24(19) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A C18A 118.89(19) . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A H17A 120.6 . . ?
N13A C18A C17A 122.72(19) . . ?
N13A C18A H18A 118.6 . . ?
C17A C18A H18A 118.6 . . ?
C2A N19A H19C 119.5(16) . . ?
C2A N19A H19D 120.4(17) . . ?
H19C N19A H19D 119(2) . . ?
C4A N20A H20C 119.8(18) . . ?
C4A N20A H20D 122.3(17) . . ?
H20C N20A H20D 116(2) . . ?
O2 Cl1 O3 110.14(9) . . ?
O2 Cl1 O4 109.56(10) . . ?
O3 Cl1 O4 109.63(10) . . ?
O2 Cl1 O1 109.37(9) . . ?
O3 Cl1 O1 109.48(9) . . ?
O4 Cl1 O1 108.64(9) . . ?
O8 Cl2 O7 111.41(15) . . ?
O8 Cl2 O6 109.68(13) . . ?
O7 Cl2 O6 108.86(12) . . ?
O8 Cl2 O5 110.42(13) . . ?
O7 Cl2 O5 108.20(12) . . ?
O6 Cl2 O5 108.20(10) . . ?
N1S C2S C3S 179.4(3) . . ?
C2S C3S H3A 109.5 . . ?
C2S C3S H3B 109.5 . . ?
H3A C3S H3B 109.5 . . ?
C2S C3S H3C 109.5 . . ?
H3A C3S H3C 109.5 . . ?
H3B C3S H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Fe1 N1 C6 4.23(12) . . . . ?
N7A Fe1 N1 C6 -177.83(12) . . . . ?
N13A Fe1 N1 C6 100.67(13) . . . . ?
N13 Fe1 N1 C6 10.1(3) . . . . ?
N1A Fe1 N1 C6 -97.32(13) . . . . ?
N7 Fe1 N1 C2 -175.25(18) . . . . ?
N7A Fe1 N1 C2 2.69(18) . . . . ?
N13A Fe1 N1 C2 -78.81(17) . . . . ?
N13 Fe1 N1 C2 -169.41(18) . . . . ?
N1A Fe1 N1 C2 83.20(17) . . . . ?
C6 N1 C2 N19 -175.04(17) . . . . ?
Fe1 N1 C2 N19 4.4(3) . . . . ?
C6 N1 C2 N3 3.4(3) . . . . ?
Fe1 N1 C2 N3 -177.12(14) . . . . ?
N19 C2 N3 C4 176.03(17) . . . . ?
N1 C2 N3 C4 -2.4(3) . . . . ?
C2 N3 C4 N20 -179.03(18) . . . . ?
C2 N3 C4 N5 -0.5(3) . . . . ?
N20 C4 N5 C6 -179.41(17) . . . . ?
N3 C4 N5 C6 2.0(3) . . . . ?
C4 N5 C6 N1 -0.8(3) . . . . ?
C4 N5 C6 C8 -179.10(16) . . . . ?
C2 N1 C6 N5 -1.7(3) . . . . ?
Fe1 N1 C6 N5 178.72(16) . . . . ?
C2 N1 C6 C8 176.62(15) . . . . ?
Fe1 N1 C6 C8 -2.98(19) . . . . ?
N13A Fe1 N7 C8 -97.16(14) . . . . ?
N13 Fe1 N7 C8 176.86(14) . . . . ?
N1A Fe1 N7 C8 86.31(14) . . . . ?
N1 Fe1 N7 C8 -5.06(13) . . . . ?
N13A Fe1 N7 C12 84.44(14) . . . . ?
N13 Fe1 N7 C12 -1.53(13) . . . . ?
N1A Fe1 N7 C12 -92.09(14) . . . . ?
N1 Fe1 N7 C12 176.54(14) . . . . ?
C12 N7 C8 C9 3.0(3) . . . . ?
Fe1 N7 C8 C9 -175.42(14) . . . . ?
C12 N7 C8 C6 -176.86(15) . . . . ?
Fe1 N7 C8 C6 4.8(2) . . . . ?
N5 C6 C8 N7 177.72(16) . . . . ?
N1 C6 C8 N7 -0.8(2) . . . . ?
N5 C6 C8 C9 -2.1(3) . . . . ?
N1 C6 C8 C9 179.42(17) . . . . ?
N7 C8 C9 C10 -0.2(3) . . . . ?
C6 C8 C9 C10 179.60(18) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C8 N7 C12 C11 -3.6(3) . . . . ?
Fe1 N7 C12 C11 174.82(14) . . . . ?
C8 N7 C12 C14 178.42(16) . . . . ?
Fe1 N7 C12 C14 -3.2(2) . . . . ?
C10 C11 C12 N7 1.4(3) . . . . ?
C10 C11 C12 C14 179.08(18) . . . . ?
N7 Fe1 N13 C18 176.74(17) . . . . ?
N7A Fe1 N13 C18 -1.23(17) . . . . ?
N13A Fe1 N13 C18 79.29(16) . . . . ?
N1A Fe1 N13 C18 -81.53(16) . . . . ?
N1 Fe1 N13 C18 170.92(17) . . . . ?
N7 Fe1 N13 C14 6.35(13) . . . . ?
N7A Fe1 N13 C14 -171.63(13) . . . . ?
N13A Fe1 N13 C14 -91.10(13) . . . . ?
N1A Fe1 N13 C14 108.07(13) . . . . ?
N1 Fe1 N13 C14 0.5(3) . . . . ?
C18 N13 C14 C15 -3.0(3) . . . . ?
Fe1 N13 C14 C15 168.38(15) . . . . ?
C18 N13 C14 C12 179.00(16) . . . . ?
Fe1 N13 C14 C12 -9.66(19) . . . . ?
N7 C12 C14 N13 8.3(2) . . . . ?
C11 C12 C14 N13 -169.53(18) . . . . ?
N7 C12 C14 C15 -169.71(18) . . . . ?
C11 C12 C14 C15 12.5(3) . . . . ?
N13 C14 C15 C16 1.7(3) . . . . ?
C12 C14 C15 C16 179.57(18) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C14 N13 C18 C17 1.6(3) . . . . ?
Fe1 N13 C18 C17 -168.50(15) . . . . ?
C16 C17 C18 N13 0.9(3) . . . . ?
N7 Fe1 N1A C6A -173.67(13) . . . . ?
N7A Fe1 N1A C6A 7.08(13) . . . . ?
N13A Fe1 N1A C6A 16.9(3) . . . . ?
N13 Fe1 N1A C6A 105.02(13) . . . . ?
N1 Fe1 N1A C6A -93.14(13) . . . . ?
N7 Fe1 N1A C2A 11.76(18) . . . . ?
N7A Fe1 N1A C2A -167.49(18) . . . . ?
N13A Fe1 N1A C2A -157.69(18) . . . . ?
N13 Fe1 N1A C2A -69.56(17) . . . . ?
N1 Fe1 N1A C2A 92.29(17) . . . . ?
C6A N1A C2A N19A -175.01(17) . . . . ?
Fe1 N1A C2A N19A -0.4(3) . . . . ?
C6A N1A C2A N3A 3.0(3) . . . . ?
Fe1 N1A C2A N3A 177.57(13) . . . . ?
N19A C2A N3A C4A -178.99(17) . . . . ?
N1A C2A N3A C4A 3.0(3) . . . . ?
C2A N3A C4A N20A 175.86(18) . . . . ?
C2A N3A C4A N5A -6.7(3) . . . . ?
N3A C4A N5A C6A 3.8(3) . . . . ?
N20A C4A N5A C6A -178.75(18) . . . . ?
C4A N5A C6A N1A 3.4(3) . . . . ?
C4A N5A C6A C8A -172.52(17) . . . . ?
C2A N1A C6A N5A -6.5(3) . . . . ?
Fe1 N1A C6A N5A 177.78(16) . . . . ?
C2A N1A C6A C8A 169.56(16) . . . . ?
Fe1 N1A C6A C8A -6.2(2) . . . . ?
N13A Fe1 N7A C8A 176.18(15) . . . . ?
N13 Fe1 N7A C8A -98.06(15) . . . . ?
N1A Fe1 N7A C8A -7.06(14) . . . . ?
N1 Fe1 N7A C8A 84.54(15) . . . . ?
N13A Fe1 N7A C12A -1.13(14) . . . . ?
N13 Fe1 N7A C12A 84.63(15) . . . . ?
N1A Fe1 N7A C12A 175.63(15) . . . . ?
N1 Fe1 N7A C12A -92.77(15) . . . . ?
C12A N7A C8A C9A 0.5(3) . . . . ?
Fe1 N7A C8A C9A -176.74(15) . . . . ?
C12A N7A C8A C6A -177.13(17) . . . . ?
Fe1 N7A C8A C6A 5.6(2) . . . . ?
N5A C6A C8A N7A 177.33(17) . . . . ?
N1A C6A C8A N7A 0.9(2) . . . . ?
N5A C6A C8A C9A -0.2(3) . . . . ?
N1A C6A C8A C9A -176.65(19) . . . . ?
N7A C8A C9A C10A -1.0(3) . . . . ?
C6A C8A C9A C10A 176.28(19) . . . . ?
C8A C9A C10A C11A 0.6(3) . . . . ?
C9A C10A C11A C12A 0.4(3) . . . . ?
C8A N7A C12A C11A 0.5(3) . . . . ?
Fe1 N7A C12A C11A 177.76(15) . . . . ?
C8A N7A C12A C14A -177.87(17) . . . . ?
Fe1 N7A C12A C14A -0.6(2) . . . . ?
C10A C11A C12A N7A -0.9(3) . . . . ?
C10A C11A C12A C14A 177.1(2) . . . . ?
N7 Fe1 N13A C18A -4.96(17) . . . . ?
N7A Fe1 N13A C18A 174.41(17) . . . . ?
N13 Fe1 N13A C18A 75.62(16) . . . . ?
N1A Fe1 N13A C18A 164.64(18) . . . . ?
N1 Fe1 N13A C18A -85.32(16) . . . . ?
N7 Fe1 N13A C14A -176.65(13) . . . . ?
N7A Fe1 N13A C14A 2.72(14) . . . . ?
N13 Fe1 N13A C14A -96.07(14) . . . . ?
N1A Fe1 N13A C14A -7.0(3) . . . . ?
N1 Fe1 N13A C14A 102.99(14) . . . . ?
C18A N13A C14A C15A 2.6(3) . . . . ?
Fe1 N13A C14A C15A 175.14(16) . . . . ?
C18A N13A C14A C12A -176.24(17) . . . . ?
Fe1 N13A C14A C12A -3.7(2) . . . . ?
N7A C12A C14A N13A 2.8(2) . . . . ?
C11A C12A C14A N13A -175.37(19) . . . . ?
N7A C12A C14A C15A -176.05(19) . . . . ?
C11A C12A C14A C15A 5.8(3) . . . . ?
N13A C14A C15A C16A -3.5(3) . . . . ?
C12A C14A C15A C16A 175.26(19) . . . . ?
C14A C15A C16A C17A 1.6(3) . . . . ?
C15A C16A C17A C18A 1.0(3) . . . . ?
C14A N13A C18A C17A 0.1(3) . . . . ?
Fe1 N13A C18A C17A -171.37(15) . . . . ?
C16A C17A C18A N13A -1.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N19 H19A O5 0.89(3) 2.12(3) 2.937(2) 151(2) .
N19 H19B N7A 0.85(3) 2.25(3) 2.994(2) 147(2) .
N20 H20A O4 0.94(3) 2.23(3) 2.980(2) 137(2) .
N20 H20B O3 0.87(3) 2.21(3) 3.061(2) 168(2) 2_646
N19A H19C O1 0.87(3) 2.22(3) 3.053(2) 162(2) 3_666
N19A H19D N7 0.87(3) 2.27(3) 3.045(2) 149(2) .
N20A H20C O1 0.85(3) 2.46(3) 3.149(2) 138(2) 1_554
N20A H20D N3 0.90(3) 2.14(3) 2.964(3) 151(2) 4_575

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.066


_database_code_depnum_ccdc_archive 'CCDC 934197'