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

#######################################################################
#
#                 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_lj177sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65.40 H56.80 Cl4 N12 O3 Zn2'
_chemical_formula_sum            'C65.40 H56.80 Cl4 N12 O3 Zn2'
_chemical_formula_weight         1331.37

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_Intl_table_symmetry_no          2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4229(5)
_cell_length_b                   11.1372(6)
_cell_length_c                   17.7581(11)
_cell_angle_alpha                79.110(3)
_cell_angle_beta                 79.382(4)
_cell_angle_gamma                84.189(3)
_cell_volume                     1604.02(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4739
_cell_measurement_theta_min      2.5049
_cell_measurement_theta_max      24.647

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             685
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
The crystal was coated in Exxon Paratone N hydrocarbon
oil and mounted on a thin mohair fibre attached to a copper pin.
Upon mounting on the diffractometer,
the crystal was quenched to 150(K) under a cold nitrogen gas stream
supplied by an Oxford Cryosystems Cryostream and data were
collected at this temperature. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39311
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         28.54
_reflns_number_total             7979
_reflns_number_gt                4912
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_reduction        
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_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)+(0.1018P)²+0.9483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7979
_refine_ls_number_parameters     378
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1133(5) 0.1048(4) 0.2978(2) 0.0378(9) Uani 1 1 d . . .
H1 H 0.0612 0.1432 0.2555 0.045 Uiso 1 1 calc R . .
C2 C 0.2255(5) 0.0053(4) 0.2883(3) 0.0428(10) Uani 1 1 d . . .
H2 H 0.2504 -0.0233 0.2401 0.051 Uiso 1 1 calc R . .
C3 C 0.2991(5) -0.0504(4) 0.3496(3) 0.0417(10) Uani 1 1 d . . .
H3 H 0.3748 -0.1189 0.3445 0.050 Uiso 1 1 calc R . .
C4 C 0.2628(5) -0.0065(3) 0.4194(3) 0.0364(9) Uani 1 1 d . . .
H4 H 0.3136 -0.0437 0.4624 0.044 Uiso 1 1 calc R . .
C5 C 0.1499(4) 0.0939(3) 0.4249(2) 0.0296(8) Uani 1 1 d . . .
C6 C 0.1045(4) 0.1508(3) 0.4966(2) 0.0278(8) Uani 1 1 d . . .
C7 C 0.1688(4) 0.1125(3) 0.5641(2) 0.0298(8) Uani 1 1 d . . .
H7 H 0.2443 0.0431 0.5681 0.036 Uiso 1 1 calc R . .
C8 C 0.1223(4) 0.1766(3) 0.6271(2) 0.0287(8) Uani 1 1 d . . .
C9 C 0.0097(4) 0.2782(3) 0.6164(2) 0.0290(8) Uani 1 1 d . . .
H9 H -0.0246 0.3247 0.6568 0.035 Uiso 1 1 calc R . .
C10 C -0.0505(4) 0.3105(3) 0.5488(2) 0.0269(8) Uani 1 1 d . . .
C11 C -0.1661(4) 0.4192(3) 0.5314(2) 0.0281(8) Uani 1 1 d . . .
C12 C -0.2255(5) 0.4980(3) 0.5839(2) 0.0345(9) Uani 1 1 d . . .
H12 H -0.1956 0.4838 0.6341 0.041 Uiso 1 1 calc R . .
C13 C -0.3297(5) 0.5979(3) 0.5612(3) 0.0371(10) Uani 1 1 d . . .
H13 H -0.3716 0.6534 0.5958 0.045 Uiso 1 1 calc R . .
C14 C -0.3717(5) 0.6161(3) 0.4885(2) 0.0330(9) Uani 1 1 d . . .
H14 H -0.4437 0.6834 0.4725 0.040 Uiso 1 1 calc R . .
C15 C -0.3073(4) 0.5349(3) 0.4392(2) 0.0319(8) Uani 1 1 d . . .
H15 H -0.3346 0.5483 0.3886 0.038 Uiso 1 1 calc R . .
C16 C 0.1952(5) 0.1433(3) 0.6980(2) 0.0312(8) Uani 1 1 d . . .
C17 C 0.2537(5) 0.0232(3) 0.7229(2) 0.0350(9) Uani 1 1 d . . .
H17 H 0.2450 -0.0387 0.6940 0.042 Uiso 1 1 calc R . .
C18 C 0.3237(5) -0.0069(4) 0.7890(2) 0.0382(9) Uani 1 1 d . . .
H18 H 0.3625 -0.0893 0.8048 0.046 Uiso 1 1 calc R . .
C19 C 0.3385(5) 0.0807(4) 0.8324(2) 0.0355(9) Uani 1 1 d . . .
C20 C 0.2813(5) 0.2003(3) 0.8080(2) 0.0388(10) Uani 1 1 d . . .
H20 H 0.2913 0.2619 0.8369 0.047 Uiso 1 1 calc R . .
C21 C 0.2102(5) 0.2313(3) 0.7423(2) 0.0377(9) Uani 1 1 d . . .
H21 H 0.1709 0.3136 0.7270 0.045 Uiso 1 1 calc R . .
C22 C 0.4167(6) 0.0429(4) 0.9051(3) 0.0464(11) Uani 1 1 d . . .
H22A H 0.3562 -0.0230 0.9407 0.056 Uiso 1 1 calc R . .
H22B H 0.5289 0.0090 0.8898 0.056 Uiso 1 1 calc R . .
C23 C 0.2821(5) 0.1718(4) 0.9993(3) 0.0429(10) Uani 1 1 d . . .
C24 C 0.2363(7) 0.2898(6) 1.0115(4) 0.0682(15) Uani 1 1 d . . .
H24 H 0.2987 0.3561 0.9845 0.082 Uiso 1 1 calc R . .
C25 C 0.0555(8) 0.1016(7) 1.0829(4) 0.0822(19) Uani 1 1 d . . .
H25 H -0.0091 0.0355 1.1077 0.099 Uiso 1 1 calc R . .
C26 C 0.0058(7) 0.2167(7) 1.0994(4) 0.0738(17) Uani 1 1 d . . .
H26 H -0.0909 0.2298 1.1348 0.089 Uiso 1 1 calc R . .
C27 C 0.0965(8) 0.3096(7) 1.0644(4) 0.0805(19) Uani 1 1 d . . .
H27 H 0.0654 0.3895 1.0757 0.097 Uiso 1 1 calc R . .
C28 C 0.5600(6) 0.2098(4) 0.9283(3) 0.0497(11) Uani 1 1 d DU . .
C29 C 0.602(2) 0.2834(13) 0.9705(9) 0.0671(10) Uiso 0.50 1 d PD A 1
H29 H 0.5356 0.2982 1.0176 0.081 Uiso 0.50 1 calc PR A 1
C30 C 0.8005(15) 0.2321(11) 0.8375(8) 0.0671(10) Uiso 0.50 1 d PD A 1
H30 H 0.8727 0.2084 0.7942 0.081 Uiso 0.50 1 calc PR A 1
C31 C 0.8442(17) 0.3106(12) 0.8765(7) 0.0671(10) Uiso 0.50 1 d PD A 1
H31 H 0.9437 0.3479 0.8577 0.081 Uiso 0.50 1 calc PR A 1
C32 C 0.7495(17) 0.3390(13) 0.9432(7) 0.0671(10) Uiso 0.50 1 d PD A 1
H32 H 0.7827 0.3953 0.9703 0.081 Uiso 0.50 1 calc PR A 1
N6 N 0.6555(15) 0.1868(10) 0.8592(8) 0.0671(10) Uiso 0.50 1 d PD A 1
C29A C 0.7855(15) 0.2768(10) 0.8449(8) 0.0671(10) Uiso 0.50 1 d PD A 2
H29A H 0.8486 0.2803 0.7944 0.081 Uiso 0.50 1 calc PR A 2
C30A C 0.8367(16) 0.3380(11) 0.8949(7) 0.0671(10) Uiso 0.50 1 d PD A 2
H30A H 0.9332 0.3802 0.8805 0.081 Uiso 0.50 1 calc PR A 2
C31A C 0.7400(16) 0.3354(12) 0.9686(7) 0.0671(10) Uiso 0.50 1 d PD A 2
H31A H 0.7688 0.3762 1.0060 0.081 Uiso 0.50 1 calc PR A 2
C32A C 0.6527(19) 0.2119(12) 0.8612(10) 0.0671(10) Uiso 0.50 1 d PD A 2
H32A H 0.6276 0.1686 0.8241 0.081 Uiso 0.50 1 calc PR A 2
N6A N 0.5988(17) 0.2703(11) 0.9853(7) 0.0671(10) Uiso 0.50 1 d PD A 2
N1 N 0.0770(4) 0.1479(3) 0.36542(19) 0.0313(7) Uani 1 1 d . . .
N2 N -0.0038(4) 0.2481(2) 0.48940(18) 0.0275(7) Uani 1 1 d . . .
N3 N -0.2068(4) 0.4372(3) 0.46060(19) 0.0291(7) Uani 1 1 d . . .
N4 N 0.4210(4) 0.1433(3) 0.9468(2) 0.0431(9) Uani 1 1 d . A .
N5 N 0.1930(6) 0.0780(5) 1.0328(3) 0.0706(13) Uani 1 1 d . . .
O1 O 0.445(2) 0.5107(15) 0.7599(8) 0.0745(15) Uiso 0.30 1 d P B 3
C33 C 0.451(3) 0.516(2) 0.7897(13) 0.0745(15) Uiso 0.30 1 d P C 4
H33A H 0.5148 0.5840 0.7902 0.112 Uiso 0.30 1 d PR C 4
H33B H 0.4282 0.5192 0.7371 0.112 Uiso 0.30 1 d PR C 4
H33C H 0.5113 0.4379 0.8056 0.112 Uiso 0.30 1 d PR C 4
O2 O 0.2941(17) 0.5241(12) 0.8447(8) 0.0745(15) Uiso 0.30 1 d P C 4
H2A H 0.3128 0.5339 0.8880 0.112 Uiso 0.30 1 d PR C 4
O4 O 0.4727(13) 0.6031(9) 0.8125(6) 0.0745(15) Uiso 0.40 1 d P D 5
H4A H 0.4256 0.6114 0.8574 0.112 Uiso 0.40 1 d PR D 5
C34 C 0.5923(19) 0.6768(14) 0.7842(9) 0.0745(15) Uiso 0.40 1 d P D 5
H34A H 0.5959 0.7235 0.8254 0.112 Uiso 0.40 1 d PR D 5
H34B H 0.5714 0.7334 0.7371 0.112 Uiso 0.40 1 d PR D 5
H34C H 0.6962 0.6301 0.7730 0.112 Uiso 0.40 1 d PR D 5
O5 O 0.3761(15) 0.6097(11) 0.8764(7) 0.0745(15) Uiso 0.35 1 d P E 7
O6 O 0.385(3) 0.696(3) 0.2931(16) 0.0745(15) Uiso 0.15 1 d P F 8
Cl1 Cl -0.33755(12) 0.20675(8) 0.39703(7) 0.0400(3) Uani 1 1 d . . .
Cl2 Cl -0.02711(15) 0.43455(9) 0.27796(6) 0.0476(3) Uani 1 1 d . . .
Zn1 Zn -0.10475(5) 0.29925(4) 0.38774(3) 0.03069(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 N1 1.349(5) . ?
C1 C2 1.397(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.334(5) . ?
C5 C6 1.499(5) . ?
C6 N2 1.347(4) . ?
C6 C7 1.383(5) . ?
C7 C8 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(5) . ?
C8 C16 1.470(6) . ?
C9 C10 1.361(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.348(5) . ?
C10 C11 1.497(5) . ?
C11 N3 1.337(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.350(5) . ?
C15 H15 0.9500 . ?
C16 C21 1.396(5) . ?
C16 C17 1.397(5) . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C22 1.526(6) . ?
C20 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N4 1.459(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.329(6) . ?
C23 C24 1.378(7) . ?
C23 N4 1.406(6) . ?
C24 C27 1.391(8) . ?
C24 H24 0.9500 . ?
C25 N5 1.360(7) . ?
C25 C26 1.375(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.335(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C32A 1.297(18) . ?
C28 C29 1.323(14) . ?
C28 N6 1.390(13) . ?
C28 N4 1.403(6) . ?
C28 N6A 1.417(12) . ?
C29 C32 1.405(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.329(13) . ?
C30 N6 1.331(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C29A C32A 1.350(14) . ?
C29A C30A 1.367(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.405(14) . ?
C30A H30A 0.9500 . ?
C31A N6A 1.411(13) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
N1 Zn1 2.201(3) . ?
N2 Zn1 2.094(3) . ?
N3 Zn1 2.201(3) . ?
O1 H33A 1.2981 . ?
O1 H33B 0.4432 . ?
O1 H33C 1.2080 . ?
C33 O2 1.50(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O2 H2A 0.8400 . ?
O4 C34 1.329(17) . ?
O4 H33A 0.5405 . ?
O4 H4A 0.8400 . ?
C34 H33A 1.2557 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O5 H2A 1.0121 . ?
O5 H4A 0.4845 . ?
Cl1 Zn1 2.2713(11) . ?
Cl2 Zn1 2.2624(11) . ?

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



N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 C7 121.4(3) . . ?
N2 C6 C5 113.8(3) . . ?
C7 C6 C5 124.8(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 C16 121.9(3) . . ?
C7 C8 C16 121.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 C11 113.8(3) . . ?
C9 C10 C11 124.4(3) . . ?
N3 C11 C12 121.8(3) . . ?
N3 C11 C10 115.1(3) . . ?
C12 C11 C10 123.0(4) . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 122.2(4) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C21 C16 C17 117.6(4) . . ?
C21 C16 C8 121.0(3) . . ?
C17 C16 C8 121.4(3) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 C22 119.2(4) . . ?
C20 C19 C22 122.5(4) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
N4 C22 C19 113.7(3) . . ?
N4 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N5 C23 C24 122.4(5) . . ?
N5 C23 N4 115.2(4) . . ?
C24 C23 N4 122.3(4) . . ?
C23 C24 C27 118.4(5) . . ?
C23 C24 H24 120.8 . . ?
C27 C24 H24 120.8 . . ?
N5 C25 C26 123.0(6) . . ?
N5 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 118.5(6) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C24 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C24 C27 H27 119.9 . . ?
C32A C28 C29 113.4(11) . . ?
C29 C28 N6 122.2(9) . . ?
C32A C28 N4 120.0(8) . . ?
C29 C28 N4 126.3(8) . . ?
N6 C28 N4 111.5(6) . . ?
C32A C28 N6A 121.3(9) . . ?
N6 C28 N6A 128.8(9) . . ?
N4 C28 N6A 118.7(6) . . ?
C28 C29 C32 117.6(13) . . ?
C28 C29 H29 121.2 . . ?
C32 C29 H29 121.2 . . ?
C31 C30 N6 119.9(12) . . ?
C31 C30 H30 120.0 . . ?
N6 C30 H30 120.0 . . ?
C30 C31 C32 121.8(13) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C29 118.8(13) . . ?
C31 C32 H32 120.6 . . ?
C29 C32 H32 120.6 . . ?
C30 N6 C28 119.3(11) . . ?
C32A C29A C30A 125.5(14) . . ?
C32A C29A H29A 117.3 . . ?
C30A C29A H29A 117.3 . . ?
C29A C30A C31A 116.9(12) . . ?
C29A C30A H30A 121.6 . . ?
C31A C30A H30A 121.6 . . ?
C30A C31A N6A 117.9(12) . . ?
C30A C31A H31A 121.0 . . ?
N6A C31A H31A 121.0 . . ?
C28 C32A C29A 118.8(14) . . ?
C28 C32A H32A 120.6 . . ?
C29A C32A H32A 120.6 . . ?
C31A N6A C28 119.6(10) . . ?
C5 N1 C1 119.1(3) . . ?
C5 N1 Zn1 116.3(2) . . ?
C1 N1 Zn1 124.5(3) . . ?
C6 N2 C10 119.7(3) . . ?
C6 N2 Zn1 120.2(2) . . ?
C10 N2 Zn1 120.1(2) . . ?
C11 N3 C15 119.1(3) . . ?
C11 N3 Zn1 116.1(2) . . ?
C15 N3 Zn1 124.9(3) . . ?
C28 N4 C23 124.2(4) . . ?
C28 N4 C22 117.8(4) . . ?
C23 N4 C22 117.9(4) . . ?
C23 N5 C25 117.3(5) . . ?
H33A O1 H33B 126.2 . . ?
H33A O1 H33C 79.3 . . ?
H33B O1 H33C 147.7 . . ?
O2 C33 H33A 109.6 . . ?
O2 C33 H33B 109.3 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.6 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 O2 H2A 109.3 . . ?
C34 O4 H33A 70.4 . . ?
C34 O4 H4A 113.7 . . ?
H33A O4 H4A 158.2 . . ?
O4 C34 H34A 105.3 . . ?
H33A C34 H34A 126.8 . . ?
O4 C34 H34B 111.7 . . ?
H33A C34 H34B 107.8 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 111.4 . . ?
H33A C34 H34C 92.0 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H2A O5 H4A 119.4 . . ?
N2 Zn1 N3 74.74(11) . . ?
N2 Zn1 N1 74.57(11) . . ?
N3 Zn1 N1 148.50(13) . . ?
N2 Zn1 Cl2 130.77(9) . . ?
N3 Zn1 Cl2 96.14(8) . . ?
N1 Zn1 Cl2 98.47(9) . . ?
N2 Zn1 Cl1 111.63(9) . . ?
N3 Zn1 Cl1 96.84(8) . . ?
N1 Zn1 Cl1 100.85(9) . . ?
Cl2 Zn1 Cl1 117.50(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
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 N1 -0.1(6) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
N1 C5 C6 N2 0.1(5) . . . . ?
C4 C5 C6 N2 178.6(3) . . . . ?
N1 C5 C6 C7 -177.8(3) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
N2 C6 C7 C8 -0.6(5) . . . . ?
C5 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C16 -176.3(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C16 C8 C9 C10 176.9(3) . . . . ?
C8 C9 C10 N2 -0.8(5) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
N2 C10 C11 N3 0.7(5) . . . . ?
C9 C10 C11 N3 178.0(3) . . . . ?
N2 C10 C11 C12 -178.1(3) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
N3 C11 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C13 178.6(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 N3 1.2(6) . . . . ?
C9 C8 C16 C21 -25.9(5) . . . . ?
C7 C8 C16 C21 150.2(4) . . . . ?
C9 C8 C16 C17 154.8(4) . . . . ?
C7 C8 C16 C17 -29.0(5) . . . . ?
C21 C16 C17 C18 -0.1(6) . . . . ?
C8 C16 C17 C18 179.2(4) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C17 C18 C19 C22 179.9(4) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C22 C19 C20 C21 -179.6(4) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C17 C16 C21 C20 0.5(6) . . . . ?
C8 C16 C21 C20 -178.8(4) . . . . ?
C18 C19 C22 N4 -178.5(4) . . . . ?
C20 C19 C22 N4 1.6(6) . . . . ?
N5 C23 C24 C27 3.9(9) . . . . ?
N4 C23 C24 C27 179.7(5) . . . . ?
N5 C25 C26 C27 0.1(11) . . . . ?
C25 C26 C27 C24 1.2(10) . . . . ?
C23 C24 C27 C26 -3.1(10) . . . . ?
C32A C28 C29 C32 -8.5(17) . . . . ?
N6 C28 C29 C32 0.0(14) . . . . ?
N4 C28 C29 C32 178.0(9) . . . . ?
N6A C28 C29 C32 130(7) . . . . ?
N6 C30 C31 C32 6(2) . . . . ?
C30 C31 C32 C29 0(2) . . . . ?
C28 C29 C32 C31 -2.7(18) . . . . ?
C31 C30 N6 C28 -8.2(18) . . . . ?
C32A C28 N6 C30 48(5) . . . . ?
C29 C28 N6 C30 5.5(13) . . . . ?
N4 C28 N6 C30 -172.8(9) . . . . ?
N6A C28 N6 C30 -5.0(17) . . . . ?
C32A C29A C30A C31A -1.8(17) . . . . ?
C29A C30A C31A N6A 0.1(13) . . . . ?
C29 C28 C32A C29A 6.0(18) . . . . ?
N6 C28 C32A C29A -135(7) . . . . ?
N4 C28 C32A C29A 179.9(9) . . . . ?
N6A C28 C32A C29A -2.2(16) . . . . ?
C30A C29A C32A C28 3(2) . . . . ?
C30A C31A N6A C28 0.4(15) . . . . ?
C32A C28 N6A C31A 0.6(15) . . . . ?
C29 C28 N6A C31A -44(6) . . . . ?
N6 C28 N6A C31A 11.5(17) . . . . ?
N4 C28 N6A C31A 178.6(8) . . . . ?
C4 C5 N1 C1 -0.1(5) . . . . ?
C6 C5 N1 C1 178.4(3) . . . . ?
C4 C5 N1 Zn1 177.4(3) . . . . ?
C6 C5 N1 Zn1 -4.1(4) . . . . ?
C2 C1 N1 C5 -0.1(6) . . . . ?
C2 C1 N1 Zn1 -177.5(3) . . . . ?
C7 C6 N2 C10 0.4(5) . . . . ?
C5 C6 N2 C10 -177.6(3) . . . . ?
C7 C6 N2 Zn1 -177.8(3) . . . . ?
C5 C6 N2 Zn1 4.2(4) . . . . ?
C9 C10 N2 C6 0.3(5) . . . . ?
C11 C10 N2 C6 177.7(3) . . . . ?
C9 C10 N2 Zn1 178.5(3) . . . . ?
C11 C10 N2 Zn1 -4.1(4) . . . . ?
C12 C11 N3 C15 0.5(5) . . . . ?
C10 C11 N3 C15 -178.3(3) . . . . ?
C12 C11 N3 Zn1 -178.4(3) . . . . ?
C10 C11 N3 Zn1 2.7(4) . . . . ?
C14 C15 N3 C11 -1.1(5) . . . . ?
C14 C15 N3 Zn1 177.8(3) . . . . ?
C32A C28 N4 C23 -152.7(9) . . . . ?
C29 C28 N4 C23 20.4(10) . . . . ?
N6 C28 N4 C23 -161.4(7) . . . . ?
N6A C28 N4 C23 29.4(9) . . . . ?
C32A C28 N4 C22 23.3(10) . . . . ?
C29 C28 N4 C22 -163.6(8) . . . . ?
N6 C28 N4 C22 14.6(7) . . . . ?
N6A C28 N4 C22 -154.6(7) . . . . ?
N5 C23 N4 C28 -154.4(4) . . . . ?
C24 C23 N4 C28 29.4(7) . . . . ?
N5 C23 N4 C22 29.6(6) . . . . ?
C24 C23 N4 C22 -146.5(5) . . . . ?
C19 C22 N4 C28 -92.7(5) . . . . ?
C19 C22 N4 C23 83.5(5) . . . . ?
C24 C23 N5 C25 -2.6(8) . . . . ?
N4 C23 N5 C25 -178.7(5) . . . . ?
C26 C25 N5 C23 0.6(10) . . . . ?
C6 N2 Zn1 N3 -177.6(3) . . . . ?
C10 N2 Zn1 N3 4.2(3) . . . . ?
C6 N2 Zn1 N1 -4.8(3) . . . . ?
C10 N2 Zn1 N1 177.0(3) . . . . ?
C6 N2 Zn1 Cl2 -92.7(3) . . . . ?
C10 N2 Zn1 Cl2 89.1(3) . . . . ?
C6 N2 Zn1 Cl1 91.0(3) . . . . ?
C10 N2 Zn1 Cl1 -87.2(3) . . . . ?
C11 N3 Zn1 N2 -3.6(2) . . . . ?
C15 N3 Zn1 N2 177.5(3) . . . . ?
C11 N3 Zn1 N1 -17.0(4) . . . . ?
C15 N3 Zn1 N1 164.1(3) . . . . ?
C11 N3 Zn1 Cl2 -134.3(2) . . . . ?
C15 N3 Zn1 Cl2 46.8(3) . . . . ?
C11 N3 Zn1 Cl1 107.0(2) . . . . ?
C15 N3 Zn1 Cl1 -71.9(3) . . . . ?
C5 N1 Zn1 N2 4.7(2) . . . . ?
C1 N1 Zn1 N2 -177.9(3) . . . . ?
C5 N1 Zn1 N3 18.0(4) . . . . ?
C1 N1 Zn1 N3 -164.6(3) . . . . ?
C5 N1 Zn1 Cl2 134.8(2) . . . . ?
C1 N1 Zn1 Cl2 -47.8(3) . . . . ?
C5 N1 Zn1 Cl1 -105.0(3) . . . . ?
C1 N1 Zn1 Cl1 72.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 988029'
#######################################################################
#
#                 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_lfld02

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32.25 H25.50 Cl2.50 Co N6 O0.50'
_chemical_formula_sum            'C32.25 H25.50 Cl2.50 Co N6 O0.50'
_chemical_formula_weight         652.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Intl_tables_no         2


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2650(10)
_cell_length_b                   11.1740(10)
_cell_length_c                   16.397(2)
_cell_angle_alpha                91.485(5)
_cell_angle_beta                 91.295(5)
_cell_angle_gamma                94.105(5)
_cell_volume                     1509.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7442
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      35.90

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             669
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
; 
The crystal was coated in Exxon Paratone N hydrocarbon
oil and mounted on a thin mohair fibre attached to a copper pin.
Upon mounting on the diffractometer,
the crystal was quenched to 150(K) under a cold nitrogen gas stream
supplied by an Oxford Cryosystems Cryostream and data were
collected at this temperature. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            70587
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         36.40
_reflns_number_total             14630
_reflns_number_gt                11328
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_reduction        
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_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)+(0.0501P)²+0.5408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14630
_refine_ls_number_parameters     391
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.059
_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
C1 C 0.18577(14) -0.01737(10) 0.55941(7) 0.01990(19) Uani 1 1 d . . .
H1 H 0.1481 -0.0182 0.6137 0.024 Uiso 1 1 calc R . .
C2 C 0.13151(14) -0.11049(10) 0.50537(8) 0.0214(2) Uani 1 1 d . . .
H2 H 0.0583 -0.1739 0.5224 0.026 Uiso 1 1 calc R . .
C3 C 0.18647(14) -0.10877(11) 0.42628(8) 0.0233(2) Uani 1 1 d . . .
H3 H 0.1504 -0.1709 0.3881 0.028 Uiso 1 1 calc R . .
C4 C 0.29533(14) -0.01503(11) 0.40290(7) 0.0217(2) Uani 1 1 d . . .
H4 H 0.3350 -0.0126 0.3490 0.026 Uiso 1 1 calc R . .
C5 C 0.34408(12) 0.07475(9) 0.46071(7) 0.01690(17) Uani 1 1 d . . .
C6 C 0.46432(13) 0.17651(9) 0.44452(6) 0.01641(17) Uani 1 1 d . . .
C7 C 0.54714(13) 0.19176(10) 0.37223(7) 0.01786(17) Uani 1 1 d . . .
H7 H 0.5250 0.1370 0.3274 0.021 Uiso 1 1 calc R . .
C8 C 0.66368(13) 0.28865(10) 0.36590(7) 0.01720(17) Uani 1 1 d . . .
C9 C 0.69097(13) 0.36770(10) 0.43383(7) 0.01799(18) Uani 1 1 d . . .
H9 H 0.7683 0.4346 0.4316 0.022 Uiso 1 1 calc R . .
C10 C 0.60364(13) 0.34701(9) 0.50437(6) 0.01649(17) Uani 1 1 d . . .
C11 C 0.62639(13) 0.41983(10) 0.58167(7) 0.01735(17) Uani 1 1 d . . .
C12 C 0.73661(15) 0.51980(11) 0.59137(8) 0.0235(2) Uani 1 1 d . . .
H12 H 0.8008 0.5468 0.5472 0.028 Uiso 1 1 calc R . .
C13 C 0.75071(17) 0.57935(12) 0.66717(8) 0.0273(2) Uani 1 1 d . . .
H13 H 0.8252 0.6476 0.6753 0.033 Uiso 1 1 calc R . .
C14 C 0.65565(17) 0.53857(12) 0.73043(8) 0.0274(2) Uani 1 1 d . . .
H14 H 0.6641 0.5779 0.7826 0.033 Uiso 1 1 calc R . .
C15 C 0.54715(16) 0.43853(12) 0.71612(7) 0.0250(2) Uani 1 1 d . . .
H15 H 0.4812 0.4106 0.7594 0.030 Uiso 1 1 calc R . .
C16 C 0.75819(13) 0.30650(10) 0.29102(7) 0.01791(18) Uani 1 1 d . . .
C17 C 0.81929(15) 0.42212(10) 0.27078(7) 0.0216(2) Uani 1 1 d . . .
H17 H 0.8012 0.4886 0.3059 0.026 Uiso 1 1 calc R . .
C18 C 0.90575(16) 0.44046(11) 0.20021(7) 0.0224(2) Uani 1 1 d . . .
H18 H 0.9466 0.5193 0.1876 0.027 Uiso 1 1 calc R . .
C19 C 0.93364(14) 0.34460(11) 0.14735(7) 0.02047(19) Uani 1 1 d . . .
C20 C 0.87494(17) 0.22938(11) 0.16729(7) 0.0244(2) Uani 1 1 d . . .
H20 H 0.8940 0.1633 0.1321 0.029 Uiso 1 1 calc R . .
C21 C 0.78824(15) 0.20992(11) 0.23857(7) 0.0222(2) Uani 1 1 d . . .
H21 H 0.7494 0.1308 0.2515 0.027 Uiso 1 1 calc R . .
C22 C 1.02093(17) 0.37412(12) 0.06957(7) 0.0252(2) Uani 1 1 d . . .
H22A H 0.9518 0.4235 0.0361 0.030 Uiso 1 1 calc R . .
H22B H 1.1220 0.4238 0.0840 0.030 Uiso 1 1 calc R . .
C23 C 1.18547(16) 0.20175(13) 0.04765(8) 0.0262(2) Uani 1 1 d . . .
C24 C 1.3933(3) 0.1850(2) 0.14059(13) 0.0567(6) Uani 1 1 d . . .
H24 H 1.4596 0.2194 0.1844 0.068 Uiso 1 1 calc R . .
C25 C 1.4210(3) 0.0709(2) 0.11377(13) 0.0563(5) Uani 1 1 d . . .
H25 H 1.5050 0.0285 0.1375 0.068 Uiso 1 1 calc R . .
C26 C 1.3223(2) 0.02009(17) 0.05103(12) 0.0430(4) Uani 1 1 d . . .
H26 H 1.3364 -0.0592 0.0314 0.052 Uiso 1 1 calc R . .
C27 C 1.20340(18) 0.08508(14) 0.01706(9) 0.0314(3) Uani 1 1 d . . .
H27 H 1.1349 0.0515 -0.0262 0.038 Uiso 1 1 calc R . .
C28 C 0.98415(15) 0.25284(12) -0.05743(7) 0.0238(2) Uani 1 1 d . . .
C29 C 0.74933(19) 0.26513(17) -0.13286(10) 0.0377(3) Uani 1 1 d . . .
H29 H 0.6389 0.2834 -0.1355 0.045 Uiso 1 1 calc R . .
C30 C 0.8189(2) 0.22604(18) -0.20354(10) 0.0396(4) Uani 1 1 d . . .
H30 H 0.7573 0.2159 -0.2532 0.048 Uiso 1 1 calc R . .
C31 C 0.9809(2) 0.20197(16) -0.20012(9) 0.0359(3) Uani 1 1 d . . .
H31 H 1.0330 0.1762 -0.2479 0.043 Uiso 1 1 calc R . .
C32 C 1.06651(17) 0.21585(14) -0.12628(8) 0.0293(3) Uani 1 1 d . . .
H32 H 1.1780 0.2006 -0.1226 0.035 Uiso 1 1 calc R . .
N1 N 0.28893(11) 0.07329(8) 0.53771(6) 0.01772(16) Uani 1 1 d . . .
N2 N 0.49246(11) 0.25337(8) 0.50863(6) 0.01674(15) Uani 1 1 d . . .
N3 N 0.53246(12) 0.38011(9) 0.64339(6) 0.01977(17) Uani 1 1 d . . .
N4 N 1.06302(14) 0.27109(11) 0.01962(6) 0.0253(2) Uani 1 1 d . . .
N5 N 1.27855(18) 0.25148(15) 0.10905(8) 0.0402(3) Uani 1 1 d . . .
N6 N 0.82904(15) 0.27893(13) -0.06031(7) 0.0311(2) Uani 1 1 d . . .
Cl3 Cl 0.38392(16) 0.43754(15) 0.93453(7) 0.0598(3) Uani 0.50 1 d PD . 1
C33 C 0.4757(7) 0.5592(5) 0.9839(3) 0.0357(12) Uiso 0.25 1 d PD . 1
HL3A H 0.3865 0.6064 1.0033 0.043 Uiso 0.25 1 calc PR . 1
HL3B H 0.5300 0.6070 0.9410 0.043 Uiso 0.25 1 calc PR . 1
O1 O 0.4078(4) 0.4910(3) 0.9337(2) 0.0319(7) Uiso 0.40 1 d P A 2
O2 O 0.4618(14) 0.4726(10) 0.9723(7) 0.033(2) Uiso 0.10 1 d P . 4
Cl2 Cl 0.12900(3) 0.32513(2) 0.591952(19) 0.02226(6) Uani 1 1 d . . .
Cl1 Cl 0.38637(4) 0.12714(3) 0.731047(18) 0.02576(6) Uani 1 1 d . . .
Co1 Co 0.363736(18) 0.229228(14) 0.612736(9) 0.01736(4) 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 N1 1.3374(14) . ?
C1 C2 1.3916(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.3839(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.3982(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3938(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.3522(15) . ?
C5 C6 1.4889(15) . ?
C6 N2 1.3454(13) . ?
C6 C7 1.3903(15) . ?
C7 C8 1.4042(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.4075(15) . ?
C8 C16 1.4803(15) . ?
C9 C10 1.3928(15) . ?
C9 H9 0.9500 . ?
C10 N2 1.3464(14) . ?
C10 C11 1.4892(15) . ?
C11 N3 1.3540(15) . ?
C11 C12 1.3933(15) . ?
C12 C13 1.3930(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3935(18) . ?
C14 H14 0.9500 . ?
C15 N3 1.3436(15) . ?
C15 H15 0.9500 . ?
C16 C21 1.4021(16) . ?
C16 C17 1.4038(16) . ?
C17 C18 1.3858(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.3957(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.3926(17) . ?
C19 C22 1.5117(17) . ?
C20 C21 1.3983(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N4 1.4625(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.3375(18) . ?
C23 N4 1.3948(18) . ?
C23 C27 1.404(2) . ?
C24 N5 1.348(2) . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N6 1.3349(18) . ?
C28 C32 1.3998(18) . ?
C28 N4 1.4117(16) . ?
C29 N6 1.3467(19) . ?
C29 C30 1.380(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N1 Co1 2.1522(10) . ?
N2 Co1 2.0454(10) . ?
N3 Co1 2.1511(10) . ?
Cl3 C33 1.687(4) . ?
Cl3 C33 1.748(5) 2_667 ?
C33 Cl3 1.748(5) 2_667 ?
C33 HL3A 0.9900 . ?
C33 HL3B 0.9900 . ?
O2 O2 1.22(2) 2_667 ?
Cl2 Co1 2.3054(4) . ?
Cl1 Co1 2.2866(4) . ?

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
N1 C1 C2 122.42(11) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.58(11) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.62(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.29(11) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 121.90(10) . . ?
N1 C5 C6 114.56(9) . . ?
C4 C5 C6 123.50(10) . . ?
N2 C6 C7 121.37(10) . . ?
N2 C6 C5 113.58(9) . . ?
C7 C6 C5 125.01(9) . . ?
C6 C7 C8 119.56(10) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.98(10) . . ?
C7 C8 C16 121.46(9) . . ?
C9 C8 C16 120.55(10) . . ?
C10 C9 C8 119.43(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 121.27(9) . . ?
N2 C10 C11 113.81(9) . . ?
C9 C10 C11 124.88(9) . . ?
N3 C11 C12 121.89(10) . . ?
N3 C11 C10 114.55(9) . . ?
C12 C11 C10 123.56(10) . . ?
C13 C12 C11 118.62(12) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 119.62(11) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 118.61(11) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.41(12) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C21 C16 C17 118.40(10) . . ?
C21 C16 C8 121.48(10) . . ?
C17 C16 C8 120.12(10) . . ?
C18 C17 C16 120.77(10) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.86(11) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.82(11) . . ?
C20 C19 C22 124.04(11) . . ?
C18 C19 C22 117.09(11) . . ?
C19 C20 C21 120.73(11) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.41(11) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
N4 C22 C19 115.72(11) . . ?
N4 C22 H22A 108.4 . . ?
C19 C22 H22A 108.4 . . ?
N4 C22 H22B 108.4 . . ?
C19 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
N5 C23 N4 115.25(13) . . ?
N5 C23 C27 122.29(14) . . ?
N4 C23 C27 122.35(12) . . ?
N5 C24 C25 124.58(18) . . ?
N5 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C26 117.64(17) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C27 C26 C25 119.62(18) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C23 118.75(15) . . ?
C26 C27 H27 120.6 . . ?
C23 C27 H27 120.6 . . ?
N6 C28 C32 122.93(12) . . ?
N6 C28 N4 115.21(11) . . ?
C32 C28 N4 121.78(12) . . ?
N6 C29 C30 123.78(14) . . ?
N6 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C31 118.17(14) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C32 119.39(14) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C28 118.23(13) . . ?
C31 C32 H32 120.9 . . ?
C28 C32 H32 120.9 . . ?
C1 N1 C5 119.18(10) . . ?
C1 N1 Co1 125.43(8) . . ?
C5 N1 Co1 115.20(7) . . ?
C6 N2 C10 120.40(9) . . ?
C6 N2 Co1 119.88(7) . . ?
C10 N2 Co1 119.72(7) . . ?
C15 N3 C11 118.85(10) . . ?
C15 N3 Co1 125.79(9) . . ?
C11 N3 Co1 115.33(7) . . ?
C23 N4 C28 123.65(11) . . ?
C23 N4 C22 118.80(11) . . ?
C28 N4 C22 117.40(11) . . ?
C23 N5 C24 117.11(16) . . ?
C28 N6 C29 117.46(12) . . ?
C33 Cl3 C33 52.2(4) . 2_667 ?
Cl3 C33 Cl3 127.8(4) . 2_667 ?
Cl3 C33 HL3A 105.4 . . ?
Cl3 C33 HL3A 105.4 2_667 . ?
Cl3 C33 HL3B 105.4 . . ?
Cl3 C33 HL3B 105.4 2_667 . ?
HL3A C33 HL3B 106.0 . . ?
N2 Co1 N3 76.36(4) . . ?
N2 Co1 N1 76.15(4) . . ?
N3 Co1 N1 150.95(4) . . ?
N2 Co1 Cl1 137.36(3) . . ?
N3 Co1 Cl1 98.52(3) . . ?
N1 Co1 Cl1 95.34(3) . . ?
N2 Co1 Cl2 105.42(3) . . ?
N3 Co1 Cl2 100.56(3) . . ?
N1 Co1 Cl2 95.59(3) . . ?
Cl1 Co1 Cl2 117.042(14) . . ?

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 -0.09(18) . . . . ?
C1 C2 C3 C4 0.58(18) . . . . ?
C2 C3 C4 C5 -0.47(18) . . . . ?
C3 C4 C5 N1 -0.14(18) . . . . ?
C3 C4 C5 C6 177.43(11) . . . . ?
N1 C5 C6 N2 -2.86(14) . . . . ?
C4 C5 C6 N2 179.41(11) . . . . ?
N1 C5 C6 C7 174.75(10) . . . . ?
C4 C5 C6 C7 -2.98(18) . . . . ?
N2 C6 C7 C8 0.55(17) . . . . ?
C5 C6 C7 C8 -176.89(10) . . . . ?
C6 C7 C8 C9 -0.47(16) . . . . ?
C6 C7 C8 C16 178.22(10) . . . . ?
C7 C8 C9 C10 0.50(16) . . . . ?
C16 C8 C9 C10 -178.21(10) . . . . ?
C8 C9 C10 N2 -0.60(17) . . . . ?
C8 C9 C10 C11 176.82(10) . . . . ?
N2 C10 C11 N3 0.17(14) . . . . ?
C9 C10 C11 N3 -177.42(11) . . . . ?
N2 C10 C11 C12 179.15(11) . . . . ?
C9 C10 C11 C12 1.56(18) . . . . ?
N3 C11 C12 C13 0.58(19) . . . . ?
C10 C11 C12 C13 -178.33(12) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 N3 0.4(2) . . . . ?
C7 C8 C16 C21 -26.58(17) . . . . ?
C9 C8 C16 C21 152.09(12) . . . . ?
C7 C8 C16 C17 153.04(11) . . . . ?
C9 C8 C16 C17 -28.29(16) . . . . ?
C21 C16 C17 C18 0.68(18) . . . . ?
C8 C16 C17 C18 -178.96(11) . . . . ?
C16 C17 C18 C19 0.26(19) . . . . ?
C17 C18 C19 C20 -0.90(19) . . . . ?
C17 C18 C19 C22 176.67(12) . . . . ?
C18 C19 C20 C21 0.59(19) . . . . ?
C22 C19 C20 C21 -176.79(12) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C17 C16 C21 C20 -0.97(18) . . . . ?
C8 C16 C21 C20 178.65(11) . . . . ?
C20 C19 C22 N4 -8.60(19) . . . . ?
C18 C19 C22 N4 173.97(11) . . . . ?
N5 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C23 -0.2(3) . . . . ?
N5 C23 C27 C26 -0.7(2) . . . . ?
N4 C23 C27 C26 -176.63(14) . . . . ?
N6 C29 C30 C31 -1.4(3) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C28 0.6(3) . . . . ?
N6 C28 C32 C31 -2.2(2) . . . . ?
N4 C28 C32 C31 -178.88(14) . . . . ?
C2 C1 N1 C5 -0.51(17) . . . . ?
C2 C1 N1 Co1 174.23(9) . . . . ?
C4 C5 N1 C1 0.63(17) . . . . ?
C6 C5 N1 C1 -177.14(10) . . . . ?
C4 C5 N1 Co1 -174.64(9) . . . . ?
C6 C5 N1 Co1 7.59(12) . . . . ?
C7 C6 N2 C10 -0.64(16) . . . . ?
C5 C6 N2 C10 177.07(9) . . . . ?
C7 C6 N2 Co1 178.61(8) . . . . ?
C5 C6 N2 Co1 -3.69(12) . . . . ?
C9 C10 N2 C6 0.66(16) . . . . ?
C11 C10 N2 C6 -177.03(10) . . . . ?
C9 C10 N2 Co1 -178.58(8) . . . . ?
C11 C10 N2 Co1 3.73(13) . . . . ?
C14 C15 N3 C11 -0.03(19) . . . . ?
C14 C15 N3 Co1 -177.59(10) . . . . ?
C12 C11 N3 C15 -0.47(18) . . . . ?
C10 C11 N3 C15 178.53(11) . . . . ?
C12 C11 N3 Co1 177.34(9) . . . . ?
C10 C11 N3 Co1 -3.66(12) . . . . ?
N5 C23 N4 C28 160.84(13) . . . . ?
C27 C23 N4 C28 -23.0(2) . . . . ?
N5 C23 N4 C22 -14.50(18) . . . . ?
C27 C23 N4 C22 161.70(13) . . . . ?
N6 C28 N4 C23 147.88(13) . . . . ?
C32 C28 N4 C23 -35.2(2) . . . . ?
N6 C28 N4 C22 -36.71(17) . . . . ?
C32 C28 N4 C22 140.18(14) . . . . ?
C19 C22 N4 C23 -70.91(16) . . . . ?
C19 C22 N4 C28 113.45(13) . . . . ?
N4 C23 N5 C24 176.85(17) . . . . ?
C27 C23 N5 C24 0.6(3) . . . . ?
C25 C24 N5 C23 0.4(4) . . . . ?
C32 C28 N6 C29 1.9(2) . . . . ?
N4 C28 N6 C29 178.79(14) . . . . ?
C30 C29 N6 C28 -0.1(3) . . . . ?
C33 Cl3 C33 Cl3 0.0 2_667 . . 2_667 ?
C6 N2 Co1 N3 176.41(9) . . . . ?
C10 N2 Co1 N3 -4.34(8) . . . . ?
C6 N2 Co1 N1 5.87(8) . . . . ?
C10 N2 Co1 N1 -174.88(9) . . . . ?
C6 N2 Co1 Cl1 88.62(9) . . . . ?
C10 N2 Co1 Cl1 -92.14(9) . . . . ?
C6 N2 Co1 Cl2 -86.19(8) . . . . ?
C10 N2 Co1 Cl2 93.05(8) . . . . ?
C15 N3 Co1 N2 -178.12(11) . . . . ?
C11 N3 Co1 N2 4.24(8) . . . . ?
C15 N3 Co1 N1 -158.94(10) . . . . ?
C11 N3 Co1 N1 23.42(13) . . . . ?
C15 N3 Co1 Cl1 -41.31(11) . . . . ?
C11 N3 Co1 Cl1 141.05(8) . . . . ?
C15 N3 Co1 Cl2 78.40(11) . . . . ?
C11 N3 Co1 Cl2 -99.24(8) . . . . ?
C1 N1 Co1 N2 177.84(10) . . . . ?
C5 N1 Co1 N2 -7.24(8) . . . . ?
C1 N1 Co1 N3 158.64(9) . . . . ?
C5 N1 Co1 N3 -26.43(13) . . . . ?
C1 N1 Co1 Cl1 40.28(9) . . . . ?
C5 N1 Co1 Cl1 -144.79(8) . . . . ?
C1 N1 Co1 Cl2 -77.62(9) . . . . ?
C5 N1 Co1 Cl2 97.30(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        36.40
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 988030'
#######################################################################
#
#                 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_lfld03

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 N6 O4 Zn'
_chemical_formula_sum            'C36 H30 N6 O4 Zn'
_chemical_formula_weight         676.03

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Intl_tables_no         2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7825(9)
_cell_length_b                   14.8655(10)
_cell_length_c                   18.2258(11)
_cell_angle_alpha                70.210(2)
_cell_angle_beta                 79.959(3)
_cell_angle_gamma                64.388(3)
_cell_volume                     3166.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9039
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
; 
The crystal was coated in Exxon Paratone N hydrocarbon
oil and mounted on a thin mohair fibre attached to a copper pin.
Upon mounting on the diffractometer,
the crystal was quenched to 150(K) under a cold nitrogen gas stream
supplied by an Oxford Cryosystems Cryostream and data were
collected at this temperature. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            84652
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         30.07
_reflns_number_total             18409
_reflns_number_gt                13160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_reduction        
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_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)+(0.0523P)²+1.5804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18409
_refine_ls_number_parameters     851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.305479(18) 0.332530(19) 0.043218(13) 0.02575(7) Uani 1 1 d . . .
Zn2 Zn 0.174454(18) 0.166078(17) 0.501634(13) 0.02325(6) Uani 1 1 d . . .
O1 O 0.43264(12) 0.35231(14) 0.05712(11) 0.0429(4) Uani 1 1 d . . .
O2 O 0.34923(14) 0.43295(14) 0.14617(10) 0.0422(4) Uani 1 1 d . . .
O3 O 0.37061(13) 0.26671(14) -0.04105(9) 0.0423(4) Uani 1 1 d . . .
O4 O 0.20619(14) 0.28898(15) -0.05220(12) 0.0514(5) Uani 1 1 d . . .
O5 O 0.25672(12) 0.13560(11) 0.59168(8) 0.0306(3) Uani 1 1 d . . .
O6 O 0.19059(12) 0.30714(11) 0.57451(9) 0.0321(3) Uani 1 1 d . . .
O7 O 0.16983(12) 0.03165(11) 0.51022(8) 0.0296(3) Uani 1 1 d . . .
O8 O 0.08328(13) 0.11951(11) 0.39913(9) 0.0325(3) Uani 1 1 d . . .
N1 N 0.20195(13) 0.49279(14) -0.01383(10) 0.0264(4) Uani 1 1 d . . .
N2 N 0.16609(12) 0.36175(12) 0.11357(9) 0.0205(3) Uani 1 1 d . . .
N3 N 0.33109(13) 0.18172(14) 0.13568(10) 0.0271(4) Uani 1 1 d . . .
N4 N -0.49028(14) 0.59049(13) 0.38874(10) 0.0257(3) Uani 1 1 d . . .
N5 N -0.58598(17) 0.73330(15) 0.28639(11) 0.0356(4) Uani 1 1 d . . .
N6 N -0.40613(14) 0.62101(14) 0.47188(10) 0.0283(4) Uani 1 1 d . . .
N7 N 0.31696(14) 0.14499(13) 0.41865(10) 0.0261(4) Uani 1 1 d . . .
N8 N 0.13476(13) 0.30719(12) 0.41512(9) 0.0217(3) Uani 1 1 d . . .
N9 N 0.01156(13) 0.25868(12) 0.53494(9) 0.0241(3) Uani 1 1 d . . .
N10 N -0.09873(15) 1.00045(14) 0.10406(11) 0.0353(4) Uani 1 1 d . . .
N11 N -0.27025(18) 1.12381(18) 0.05627(13) 0.0503(6) Uani 1 1 d . . .
N12 N -0.0164(2) 1.03752(19) 0.18469(15) 0.0584(7) Uani 1 1 d . . .
C1 C 0.22752(18) 0.55610(19) -0.07890(12) 0.0336(5) Uani 1 1 d . . .
H1 H 0.2936 0.5280 -0.1061 0.040 Uiso 1 1 calc R . .
C2 C 0.16153(19) 0.66066(19) -0.10795(13) 0.0374(5) Uani 1 1 d . . .
H2 H 0.1825 0.7039 -0.1536 0.045 Uiso 1 1 calc R . .
C3 C 0.0654(2) 0.70062(18) -0.06969(13) 0.0364(5) Uani 1 1 d . . .
H3 H 0.0188 0.7722 -0.0887 0.044 Uiso 1 1 calc R . .
C4 C 0.03598(18) 0.63620(17) -0.00287(12) 0.0303(4) Uani 1 1 d . . .
H4 H -0.0309 0.6625 0.0239 0.036 Uiso 1 1 calc R . .
C5 C 0.10719(16) 0.53261(16) 0.02340(11) 0.0241(4) Uani 1 1 d . . .
C6 C 0.08528(15) 0.45672(15) 0.09545(11) 0.0206(4) Uani 1 1 d . . .
C7 C -0.00934(15) 0.48034(15) 0.14055(11) 0.0223(4) Uani 1 1 d . . .
H7 H -0.0660 0.5479 0.1259 0.027 Uiso 1 1 calc R . .
C8 C -0.02066(15) 0.40400(14) 0.20778(11) 0.0204(4) Uani 1 1 d . . .
C9 C 0.06531(15) 0.30553(15) 0.22599(11) 0.0211(4) Uani 1 1 d . . .
H9 H 0.0611 0.2519 0.2715 0.025 Uiso 1 1 calc R . .
C10 C 0.15653(15) 0.28673(15) 0.17723(10) 0.0205(4) Uani 1 1 d . . .
C11 C 0.25061(15) 0.18431(15) 0.18992(11) 0.0226(4) Uani 1 1 d . . .
C12 C 0.25583(17) 0.09747(16) 0.25257(12) 0.0278(4) Uani 1 1 d . . .
H12 H 0.1986 0.1016 0.2906 0.033 Uiso 1 1 calc R . .
C13 C 0.34583(18) 0.00469(17) 0.25877(13) 0.0342(5) Uani 1 1 d . . .
H13 H 0.3511 -0.0560 0.3009 0.041 Uiso 1 1 calc R . .
C14 C 0.42825(18) 0.00164(18) 0.20252(14) 0.0371(5) Uani 1 1 d . . .
H14 H 0.4908 -0.0610 0.2055 0.044 Uiso 1 1 calc R . .
C15 C 0.41761(17) 0.09128(18) 0.14223(13) 0.0354(5) Uani 1 1 d . . .
H15 H 0.4740 0.0889 0.1037 0.042 Uiso 1 1 calc R . .
C16 C -0.12004(15) 0.42532(15) 0.25803(11) 0.0213(4) Uani 1 1 d . . .
C17 C -0.19345(18) 0.52667(17) 0.25341(14) 0.0363(5) Uani 1 1 d . . .
H17 H -0.1798 0.5837 0.2175 0.044 Uiso 1 1 calc R . .
C18 C -0.28643(19) 0.54615(17) 0.30037(14) 0.0381(5) Uani 1 1 d . . .
H18 H -0.3351 0.6163 0.2962 0.046 Uiso 1 1 calc R . .
C19 C -0.30962(16) 0.46576(15) 0.35300(11) 0.0245(4) Uani 1 1 d . . .
C20 C -0.2361(2) 0.36557(18) 0.35805(16) 0.0487(7) Uani 1 1 d . . .
H20 H -0.2498 0.3087 0.3942 0.058 Uiso 1 1 calc R . .
C21 C -0.1427(2) 0.34526(18) 0.31185(16) 0.0476(7) Uani 1 1 d . . .
H21 H -0.0934 0.2750 0.3173 0.057 Uiso 1 1 calc R . .
C22 C -0.40818(17) 0.48308(15) 0.40737(12) 0.0281(4) Uani 1 1 d . . .
H22A H -0.4415 0.4363 0.4065 0.034 Uiso 1 1 calc R . .
H22B H -0.3848 0.4625 0.4611 0.034 Uiso 1 1 calc R . .
C23 C -0.55011(17) 0.63072(17) 0.32102(11) 0.0278(4) Uani 1 1 d . . .
C24 C -0.5687(2) 0.5642(2) 0.29165(14) 0.0397(5) Uani 1 1 d . . .
H24 H -0.5418 0.4912 0.3170 0.048 Uiso 1 1 calc R . .
C25 C -0.6272(2) 0.6071(2) 0.22496(16) 0.0511(7) Uani 1 1 d . . .
H25 H -0.6403 0.5635 0.2036 0.061 Uiso 1 1 calc R . .
C26 C -0.6664(3) 0.7133(2) 0.18958(15) 0.0536(7) Uani 1 1 d . . .
H26 H -0.7079 0.7447 0.1442 0.064 Uiso 1 1 calc R . .
C27 C -0.6435(2) 0.7723(2) 0.22215(14) 0.0477(7) Uani 1 1 d . . .
H27 H -0.6700 0.8456 0.1977 0.057 Uiso 1 1 calc R . .
C28 C -0.49492(15) 0.65304(15) 0.43345(11) 0.0227(4) Uani 1 1 d . . .
C29 C -0.58966(16) 0.73866(15) 0.44168(11) 0.0258(4) Uani 1 1 d . . .
H29 H -0.6519 0.7596 0.4139 0.031 Uiso 1 1 calc R . .
C30 C -0.59033(18) 0.79138(16) 0.49084(13) 0.0319(5) Uani 1 1 d . . .
H30 H -0.6535 0.8493 0.4978 0.038 Uiso 1 1 calc R . .
C31 C -0.49787(19) 0.75951(18) 0.53047(13) 0.0354(5) Uani 1 1 d . . .
H31 H -0.4962 0.7954 0.5642 0.042 Uiso 1 1 calc R . .
C32 C -0.40922(18) 0.67463(18) 0.51930(13) 0.0328(5) Uani 1 1 d . . .
H32 H -0.3463 0.6524 0.5467 0.039 Uiso 1 1 calc R . .
C33 C 0.40829(18) 0.05862(16) 0.42470(13) 0.0317(5) Uani 1 1 d . . .
H33 H 0.4146 -0.0014 0.4678 0.038 Uiso 1 1 calc R . .
C34 C 0.49359(18) 0.05287(18) 0.37115(14) 0.0365(5) Uani 1 1 d . . .
H34 H 0.5582 -0.0087 0.3783 0.044 Uiso 1 1 calc R . .
C35 C 0.48246(18) 0.13889(18) 0.30697(14) 0.0353(5) Uani 1 1 d . . .
H35 H 0.5386 0.1364 0.2681 0.042 Uiso 1 1 calc R . .
C36 C 0.38837(17) 0.22934(17) 0.29962(12) 0.0304(4) Uani 1 1 d . . .
H36 H 0.3796 0.2895 0.2561 0.036 Uiso 1 1 calc R . .
C37 C 0.30762(16) 0.22982(15) 0.35720(11) 0.0230(4) Uani 1 1 d . . .
C38 C 0.20519(15) 0.32285(14) 0.35684(11) 0.0207(4) Uani 1 1 d . . .
C39 C 0.18354(16) 0.41962(15) 0.30206(11) 0.0231(4) Uani 1 1 d . . .
H39 H 0.2348 0.4292 0.2614 0.028 Uiso 1 1 calc R . .
C40 C 0.08560(15) 0.50324(14) 0.30697(11) 0.0215(4) Uani 1 1 d . . .
C41 C 0.01329(15) 0.48478(14) 0.36871(11) 0.0226(4) Uani 1 1 d . . .
H41 H -0.0538 0.5397 0.3742 0.027 Uiso 1 1 calc R . .
C42 C 0.04047(15) 0.38586(14) 0.42151(11) 0.0218(4) Uani 1 1 d . . .
C43 C -0.03022(16) 0.35849(15) 0.48899(11) 0.0233(4) Uani 1 1 d . . .
C44 C -0.13164(17) 0.42922(17) 0.50458(13) 0.0322(5) Uani 1 1 d . . .
H44 H -0.1599 0.4990 0.4714 0.039 Uiso 1 1 calc R . .
C45 C -0.19065(19) 0.39604(18) 0.56940(14) 0.0379(5) Uani 1 1 d . . .
H45 H -0.2604 0.4428 0.5808 0.046 Uiso 1 1 calc R . .
C46 C -0.14729(19) 0.29420(18) 0.61747(14) 0.0360(5) Uani 1 1 d . . .
H46 H -0.1860 0.2702 0.6626 0.043 Uiso 1 1 calc R . .
C47 C -0.04574(18) 0.22834(16) 0.59784(12) 0.0299(4) Uani 1 1 d . . .
H47 H -0.0156 0.1584 0.6306 0.036 Uiso 1 1 calc R . .
C48 C 0.06011(16) 0.60781(15) 0.24972(11) 0.0231(4) Uani 1 1 d . . .
C49 C 0.11969(18) 0.62290(17) 0.18008(12) 0.0306(4) Uani 1 1 d . . .
H49 H 0.1760 0.5645 0.1673 0.037 Uiso 1 1 calc R . .
C50 C 0.09744(19) 0.72254(17) 0.12921(12) 0.0325(5) Uani 1 1 d . . .
H50 H 0.1390 0.7313 0.0820 0.039 Uiso 1 1 calc R . .
C51 C 0.01629(17) 0.80907(16) 0.14580(12) 0.0310(5) Uani 1 1 d . . .
C52 C -0.0458(2) 0.79411(18) 0.21337(16) 0.0469(7) Uani 1 1 d . . .
H52 H -0.1043 0.8525 0.2246 0.056 Uiso 1 1 calc R . .
C53 C -0.02374(19) 0.69493(17) 0.26490(14) 0.0416(6) Uani 1 1 d . . .
H53 H -0.0667 0.6865 0.3114 0.050 Uiso 1 1 calc R . .
C54 C 0.00016(19) 0.91729(18) 0.09147(15) 0.0417(6) Uani 1 1 d . . .
H54A H 0.0609 0.9329 0.0971 0.050 Uiso 1 1 calc R . .
H54B H 0.0031 0.9163 0.0371 0.050 Uiso 1 1 calc R . .
C55 C -0.18957(18) 1.02779(17) 0.06290(12) 0.0327(5) Uani 1 1 d . . .
C56 C -0.1920(2) 0.9598(2) 0.02898(14) 0.0412(6) Uani 1 1 d . . .
H56 H -0.1347 0.8928 0.0354 0.049 Uiso 1 1 calc R . .
C57 C -0.2788(3) 0.9902(3) -0.01461(16) 0.0602(8) Uani 1 1 d . . .
H57 H -0.2806 0.9447 -0.0400 0.072 Uiso 1 1 calc R . .
C58 C -0.3621(2) 1.0849(3) -0.02165(16) 0.0589(8) Uani 1 1 d . . .
H58 H -0.4232 1.1054 -0.0505 0.071 Uiso 1 1 calc R . .
C59 C -0.3561(2) 1.1502(2) 0.01371(15) 0.0539(8) Uani 1 1 d . . .
H59 H -0.4140 1.2167 0.0084 0.065 Uiso 1 1 calc R . .
C60 C -0.1068(2) 1.03830(18) 0.16913(14) 0.0399(6) Uani 1 1 d . . .
C61 C -0.1999(3) 1.0636(2) 0.21557(16) 0.0526(7) Uani 1 1 d . . .
H61 H -0.2640 1.0650 0.2017 0.063 Uiso 1 1 calc R . .
C62 C -0.1976(3) 1.0869(3) 0.28261(19) 0.0686(9) Uani 1 1 d . . .
H62 H -0.2594 1.1025 0.3164 0.082 Uiso 1 1 calc R . .
C63 C -0.1046(3) 1.0871(2) 0.29917(19) 0.0652(9) Uani 1 1 d . . .
H63 H -0.1010 1.1034 0.3444 0.078 Uiso 1 1 calc R . .
C64 C -0.0193(3) 1.0639(2) 0.25085(19) 0.0646(9) Uani 1 1 d . . .
H64 H 0.0441 1.0657 0.2628 0.078 Uiso 1 1 calc R . .
C65 C 0.42794(18) 0.39918(18) 0.10511(14) 0.0344(5) Uani 1 1 d . . .
C66 C 0.5306(3) 0.4112(3) 0.1098(2) 0.0708(10) Uani 1 1 d . . .
H66A H 0.5224 0.4828 0.0810 0.106 Uiso 1 1 calc R . .
H66B H 0.5911 0.3622 0.0868 0.106 Uiso 1 1 calc R . .
H66C H 0.5444 0.3962 0.1645 0.106 Uiso 1 1 calc R . .
C67 C 0.30207(18) 0.25588(17) -0.07112(12) 0.0305(4) Uani 1 1 d . . .
C68 C 0.3422(3) 0.2017(2) -0.13309(15) 0.0503(7) Uani 1 1 d . . .
H68A H 0.2808 0.2070 -0.1571 0.075 Uiso 1 1 calc R . .
H68B H 0.3878 0.1279 -0.1097 0.075 Uiso 1 1 calc R . .
H68C H 0.3842 0.2346 -0.1730 0.075 Uiso 1 1 calc R . .
C69 C 0.24814(16) 0.21611(16) 0.60834(11) 0.0260(4) Uani 1 1 d . . .
C70 C 0.3154(2) 0.19282(19) 0.67516(14) 0.0400(6) Uani 1 1 d . . .
H70A H 0.3878 0.1877 0.6553 0.060 Uiso 1 1 calc R . .
H70B H 0.3202 0.1266 0.7138 0.060 Uiso 1 1 calc R . .
H70C H 0.2817 0.2491 0.6997 0.060 Uiso 1 1 calc R . .
C71 C 0.12383(16) 0.03838(15) 0.45220(12) 0.0251(4) Uani 1 1 d . . .
C72 C 0.12098(19) -0.06174(17) 0.45024(14) 0.0350(5) Uani 1 1 d . . .
H72A H 0.0485 -0.0477 0.4377 0.053 Uiso 1 1 calc R . .
H72B H 0.1397 -0.1142 0.5014 0.053 Uiso 1 1 calc R . .
H72C H 0.1728 -0.0880 0.4104 0.053 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 O1 1.9680(16) . ?
Zn1 O3 1.9747(16) . ?
Zn1 N2 2.0785(15) . ?
Zn1 N1 2.1665(18) . ?
Zn1 N3 2.2262(18) . ?
Zn2 O5 1.9712(14) . ?
Zn2 O7 1.9791(14) . ?
Zn2 N8 2.0627(16) . ?
Zn2 N9 2.1731(17) . ?
Zn2 N7 2.2353(18) . ?
O1 C65 1.268(3) . ?
O2 C65 1.220(3) . ?
O3 C67 1.261(3) . ?
O4 C67 1.225(3) . ?
O5 C69 1.284(2) . ?
O6 C69 1.232(2) . ?
O7 C71 1.280(2) . ?
O8 C71 1.232(2) . ?
N1 C1 1.342(3) . ?
N1 C5 1.346(3) . ?
N2 C6 1.340(2) . ?
N2 C10 1.344(2) . ?
N3 C15 1.341(3) . ?
N3 C11 1.347(2) . ?
N4 C28 1.406(2) . ?
N4 C23 1.411(3) . ?
N4 C22 1.466(3) . ?
N5 C23 1.332(3) . ?
N5 C27 1.342(3) . ?
N6 C28 1.336(3) . ?
N6 C32 1.345(3) . ?
N7 C33 1.342(3) . ?
N7 C37 1.347(3) . ?
N8 C38 1.339(2) . ?
N8 C42 1.340(2) . ?
N9 C47 1.336(3) . ?
N9 C43 1.350(2) . ?
N10 C55 1.406(3) . ?
N10 C54 1.437(3) . ?
N10 C60 1.445(3) . ?
N11 C55 1.359(3) . ?
N11 C59 1.366(4) . ?
N12 C60 1.320(3) . ?
N12 C64 1.378(4) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.497(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.399(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(3) . ?
C8 C16 1.483(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.378(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 C22 1.515(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.398(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.404(3) . ?
C29 C30 1.372(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.488(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.399(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(3) . ?
C40 C48 1.479(3) . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.488(3) . ?
C43 C44 1.391(3) . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.388(3) . ?
C48 C49 1.392(3) . ?
C49 C50 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(3) . ?
C51 C54 1.519(3) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.365(3) . ?
C56 C57 1.374(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.360(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.388(4) . ?
C61 C62 1.387(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.331(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.520(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.498(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.514(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.518(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
O1 Zn1 O3 95.86(7) . . ?
O1 Zn1 N2 125.20(7) . . ?
O3 Zn1 N2 138.48(7) . . ?
O1 Zn1 N1 99.72(7) . . ?
O3 Zn1 N1 105.76(7) . . ?
N2 Zn1 N1 75.77(6) . . ?
O1 Zn1 N3 100.01(7) . . ?
O3 Zn1 N3 94.18(7) . . ?
N2 Zn1 N3 74.64(6) . . ?
N1 Zn1 N3 150.20(6) . . ?
O5 Zn2 O7 104.83(6) . . ?
O5 Zn2 N8 120.83(6) . . ?
O7 Zn2 N8 133.47(6) . . ?
O5 Zn2 N9 102.26(6) . . ?
O7 Zn2 N9 103.68(6) . . ?
N8 Zn2 N9 76.41(6) . . ?
O5 Zn2 N7 94.30(6) . . ?
O7 Zn2 N7 94.49(6) . . ?
N8 Zn2 N7 74.85(6) . . ?
N9 Zn2 N7 151.17(6) . . ?
C65 O1 Zn1 119.89(14) . . ?
C67 O3 Zn1 111.70(14) . . ?
C69 O5 Zn2 115.15(12) . . ?
C71 O7 Zn2 111.67(12) . . ?
C1 N1 C5 118.39(19) . . ?
C1 N1 Zn1 125.73(15) . . ?
C5 N1 Zn1 115.71(13) . . ?
C6 N2 C10 119.73(16) . . ?
C6 N2 Zn1 119.56(12) . . ?
C10 N2 Zn1 120.71(12) . . ?
C15 N3 C11 118.35(18) . . ?
C15 N3 Zn1 126.49(14) . . ?
C11 N3 Zn1 115.16(13) . . ?
C28 N4 C23 122.72(17) . . ?
C28 N4 C22 117.70(17) . . ?
C23 N4 C22 118.97(17) . . ?
C23 N5 C27 117.6(2) . . ?
C28 N6 C32 117.63(18) . . ?
C33 N7 C37 118.46(19) . . ?
C33 N7 Zn2 126.86(15) . . ?
C37 N7 Zn2 114.68(13) . . ?
C38 N8 C42 120.26(16) . . ?
C38 N8 Zn2 120.77(13) . . ?
C42 N8 Zn2 118.76(13) . . ?
C47 N9 C43 118.67(18) . . ?
C47 N9 Zn2 126.47(14) . . ?
C43 N9 Zn2 114.70(13) . . ?
C55 N10 C54 118.8(2) . . ?
C55 N10 C60 121.8(2) . . ?
C54 N10 C60 118.2(2) . . ?
C55 N11 C59 116.7(3) . . ?
C60 N12 C64 115.8(3) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 122.36(18) . . ?
N1 C5 C6 114.85(17) . . ?
C4 C5 C6 122.79(18) . . ?
N2 C6 C7 121.84(17) . . ?
N2 C6 C5 113.96(16) . . ?
C7 C6 C5 124.20(17) . . ?
C6 C7 C8 119.53(17) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.63(17) . . ?
C7 C8 C16 121.64(17) . . ?
C9 C8 C16 120.72(17) . . ?
C10 C9 C8 119.70(17) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 121.54(17) . . ?
N2 C10 C11 114.50(16) . . ?
C9 C10 C11 123.96(17) . . ?
N3 C11 C12 122.10(18) . . ?
N3 C11 C10 114.93(17) . . ?
C12 C11 C10 122.97(17) . . ?
C13 C12 C11 118.93(19) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 122.8(2) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C16 C17 117.28(18) . . ?
C21 C16 C8 121.32(18) . . ?
C17 C16 C8 121.40(18) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 117.37(19) . . ?
C20 C19 C22 119.33(18) . . ?
C18 C19 C22 123.23(18) . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 121.1(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
N4 C22 C19 115.02(16) . . ?
N4 C22 H22A 108.5 . . ?
C19 C22 H22A 108.5 . . ?
N4 C22 H22B 108.5 . . ?
C19 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N5 C23 C24 122.2(2) . . ?
N5 C23 N4 117.23(18) . . ?
C24 C23 N4 120.6(2) . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 117.7(2) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
N5 C27 C26 124.2(3) . . ?
N5 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N6 C28 C29 122.46(18) . . ?
N6 C28 N4 115.55(17) . . ?
C29 C28 N4 121.81(18) . . ?
C30 C29 C28 118.45(19) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.0(2) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
N6 C32 C31 123.9(2) . . ?
N6 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N7 C33 C34 123.1(2) . . ?
N7 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 118.3(2) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 119.5(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 118.6(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N7 C37 C36 121.97(18) . . ?
N7 C37 C38 114.62(17) . . ?
C36 C37 C38 123.41(18) . . ?
N8 C38 C39 121.54(17) . . ?
N8 C38 C37 114.95(16) . . ?
C39 C38 C37 123.49(18) . . ?
C38 C39 C40 119.57(18) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 117.74(17) . . ?
C39 C40 C48 121.00(18) . . ?
C41 C40 C48 121.25(17) . . ?
C42 C41 C40 119.52(18) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
N8 C42 C41 121.36(18) . . ?
N8 C42 C43 114.99(16) . . ?
C41 C42 C43 123.65(17) . . ?
N9 C43 C44 121.79(18) . . ?
N9 C43 C42 114.86(17) . . ?
C44 C43 C42 123.35(17) . . ?
C45 C44 C43 118.79(19) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 118.1(2) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
N9 C47 C46 123.00(19) . . ?
N9 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C53 C48 C49 117.83(18) . . ?
C53 C48 C40 120.41(18) . . ?
C49 C48 C40 121.75(18) . . ?
C50 C49 C48 120.5(2) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 121.3(2) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 118.32(19) . . ?
C50 C51 C54 119.5(2) . . ?
C52 C51 C54 122.1(2) . . ?
C51 C52 C53 120.8(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C48 121.1(2) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
N10 C54 C51 115.36(19) . . ?
N10 C54 H54A 108.4 . . ?
C51 C54 H54A 108.4 . . ?
N10 C54 H54B 108.4 . . ?
C51 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
N11 C55 C56 122.7(2) . . ?
N11 C55 N10 117.7(2) . . ?
C56 C55 N10 119.6(2) . . ?
C55 C56 C57 118.7(3) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 118.6(3) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
N11 C59 C58 122.8(3) . . ?
N11 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
N12 C60 C61 123.2(3) . . ?
N12 C60 N10 114.7(2) . . ?
C61 C60 N10 121.9(2) . . ?
C62 C61 C60 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C63 C62 C61 118.8(3) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C64 C63 C62 118.9(3) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 N12 124.7(3) . . ?
C63 C64 H64 117.7 . . ?
N12 C64 H64 117.7 . . ?
O2 C65 O1 124.9(2) . . ?
O2 C65 C66 120.1(2) . . ?
O1 C65 C66 115.0(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O4 C67 O3 122.5(2) . . ?
O4 C67 C68 120.4(2) . . ?
O3 C67 C68 117.1(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C69 O5 124.96(19) . . ?
O6 C69 C70 119.95(19) . . ?
O5 C69 C70 115.09(18) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O8 C71 O7 124.30(19) . . ?
O8 C71 C72 119.33(19) . . ?
O7 C71 C72 116.37(18) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
O3 Zn1 O1 C65 176.38(18) . . . . ?
N2 Zn1 O1 C65 -10.1(2) . . . . ?
N1 Zn1 O1 C65 69.25(19) . . . . ?
N3 Zn1 O1 C65 -88.30(19) . . . . ?
O1 Zn1 O3 C67 -171.31(16) . . . . ?
N2 Zn1 O3 C67 16.7(2) . . . . ?
N1 Zn1 O3 C67 -69.46(17) . . . . ?
N3 Zn1 O3 C67 88.16(16) . . . . ?
O7 Zn2 O5 C69 -164.13(14) . . . . ?
N8 Zn2 O5 C69 25.16(17) . . . . ?
N9 Zn2 O5 C69 -56.20(15) . . . . ?
N7 Zn2 O5 C69 100.07(15) . . . . ?
O5 Zn2 O7 C71 -176.05(13) . . . . ?
N8 Zn2 O7 C71 -7.07(17) . . . . ?
N9 Zn2 O7 C71 77.06(14) . . . . ?
N7 Zn2 O7 C71 -80.39(14) . . . . ?
O1 Zn1 N1 C1 54.48(18) . . . . ?
O3 Zn1 N1 C1 -44.50(18) . . . . ?
N2 Zn1 N1 C1 178.53(18) . . . . ?
N3 Zn1 N1 C1 -174.68(15) . . . . ?
O1 Zn1 N1 C5 -120.64(14) . . . . ?
O3 Zn1 N1 C5 140.38(14) . . . . ?
N2 Zn1 N1 C5 3.41(13) . . . . ?
N3 Zn1 N1 C5 10.2(2) . . . . ?
O1 Zn1 N2 C6 90.13(15) . . . . ?
O3 Zn1 N2 C6 -99.66(16) . . . . ?
N1 Zn1 N2 C6 -1.83(13) . . . . ?
N3 Zn1 N2 C6 -178.34(15) . . . . ?
O1 Zn1 N2 C10 -89.37(16) . . . . ?
O3 Zn1 N2 C10 80.84(17) . . . . ?
N1 Zn1 N2 C10 178.67(15) . . . . ?
N3 Zn1 N2 C10 2.16(13) . . . . ?
O1 Zn1 N3 C15 -57.71(19) . . . . ?
O3 Zn1 N3 C15 39.01(19) . . . . ?
N2 Zn1 N3 C15 178.34(19) . . . . ?
N1 Zn1 N3 C15 171.51(16) . . . . ?
O1 Zn1 N3 C11 121.73(14) . . . . ?
O3 Zn1 N3 C11 -141.55(14) . . . . ?
N2 Zn1 N3 C11 -2.22(13) . . . . ?
N1 Zn1 N3 C11 -9.0(2) . . . . ?
O5 Zn2 N7 C33 59.07(17) . . . . ?
O7 Zn2 N7 C33 -46.20(17) . . . . ?
N8 Zn2 N7 C33 179.87(18) . . . . ?
N9 Zn2 N7 C33 -175.60(15) . . . . ?
O5 Zn2 N7 C37 -120.33(14) . . . . ?
O7 Zn2 N7 C37 134.40(14) . . . . ?
N8 Zn2 N7 C37 0.47(13) . . . . ?
N9 Zn2 N7 C37 5.0(2) . . . . ?
O5 Zn2 N8 C38 83.28(15) . . . . ?
O7 Zn2 N8 C38 -84.31(16) . . . . ?
N9 Zn2 N8 C38 179.60(15) . . . . ?
N7 Zn2 N8 C38 -2.64(14) . . . . ?
O5 Zn2 N8 C42 -91.45(15) . . . . ?
O7 Zn2 N8 C42 100.97(15) . . . . ?
N9 Zn2 N8 C42 4.88(14) . . . . ?
N7 Zn2 N8 C42 -177.36(15) . . . . ?
O5 Zn2 N9 C47 -60.13(18) . . . . ?
O7 Zn2 N9 C47 48.69(18) . . . . ?
N8 Zn2 N9 C47 -179.28(18) . . . . ?
N7 Zn2 N9 C47 176.23(15) . . . . ?
O5 Zn2 N9 C43 115.07(14) . . . . ?
O7 Zn2 N9 C43 -136.12(13) . . . . ?
N8 Zn2 N9 C43 -4.08(13) . . . . ?
N7 Zn2 N9 C43 -8.6(2) . . . . ?
C5 N1 C1 C2 1.5(3) . . . . ?
Zn1 N1 C1 C2 -173.54(16) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C1 N1 C5 C4 -0.3(3) . . . . ?
Zn1 N1 C5 C4 175.16(15) . . . . ?
C1 N1 C5 C6 -179.87(17) . . . . ?
Zn1 N1 C5 C6 -4.4(2) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C6 178.65(19) . . . . ?
C10 N2 C6 C7 -0.4(3) . . . . ?
Zn1 N2 C6 C7 -179.86(14) . . . . ?
C10 N2 C6 C5 179.66(16) . . . . ?
Zn1 N2 C6 C5 0.2(2) . . . . ?
N1 C5 C6 N2 2.9(2) . . . . ?
C4 C5 C6 N2 -176.68(18) . . . . ?
N1 C5 C6 C7 -177.13(17) . . . . ?
C4 C5 C6 C7 3.3(3) . . . . ?
N2 C6 C7 C8 1.3(3) . . . . ?
C5 C6 C7 C8 -178.75(17) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C16 179.89(17) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C16 C8 C9 C10 178.64(17) . . . . ?
C6 N2 C10 C9 -1.2(3) . . . . ?
Zn1 N2 C10 C9 178.30(13) . . . . ?
C6 N2 C10 C11 178.70(16) . . . . ?
Zn1 N2 C10 C11 -1.8(2) . . . . ?
C8 C9 C10 N2 1.8(3) . . . . ?
C8 C9 C10 C11 -178.08(17) . . . . ?
C15 N3 C11 C12 1.4(3) . . . . ?
Zn1 N3 C11 C12 -178.11(15) . . . . ?
C15 N3 C11 C10 -178.48(18) . . . . ?
Zn1 N3 C11 C10 2.0(2) . . . . ?
N2 C10 C11 N3 -0.3(2) . . . . ?
C9 C10 C11 N3 179.60(18) . . . . ?
N2 C10 C11 C12 179.84(18) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
N3 C11 C12 C13 -1.2(3) . . . . ?
C10 C11 C12 C13 178.70(19) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C11 N3 C15 C14 -1.0(3) . . . . ?
Zn1 N3 C15 C14 178.48(17) . . . . ?
C13 C14 C15 N3 0.3(4) . . . . ?
C7 C8 C16 C21 163.4(2) . . . . ?
C9 C8 C16 C21 -16.1(3) . . . . ?
C7 C8 C16 C17 -17.3(3) . . . . ?
C9 C8 C16 C17 163.2(2) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C8 C16 C17 C18 179.8(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C17 C18 C19 C22 177.9(2) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C22 C19 C20 C21 -177.6(3) . . . . ?
C17 C16 C21 C20 1.4(4) . . . . ?
C8 C16 C21 C20 -179.3(2) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C28 N4 C22 C19 -101.5(2) . . . . ?
C23 N4 C22 C19 69.7(2) . . . . ?
C20 C19 C22 N4 -170.0(2) . . . . ?
C18 C19 C22 N4 13.2(3) . . . . ?
C27 N5 C23 C24 1.3(3) . . . . ?
C27 N5 C23 N4 -179.7(2) . . . . ?
C28 N4 C23 N5 20.0(3) . . . . ?
C22 N4 C23 N5 -150.80(19) . . . . ?
C28 N4 C23 C24 -160.97(19) . . . . ?
C22 N4 C23 C24 28.2(3) . . . . ?
N5 C23 C24 C25 -0.6(4) . . . . ?
N4 C23 C24 C25 -179.6(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C23 N5 C27 C26 -0.8(4) . . . . ?
C25 C26 C27 N5 -0.4(5) . . . . ?
C32 N6 C28 C29 -0.7(3) . . . . ?
C32 N6 C28 N4 -175.88(17) . . . . ?
C23 N4 C28 N6 -151.46(18) . . . . ?
C22 N4 C28 N6 19.4(2) . . . . ?
C23 N4 C28 C29 33.3(3) . . . . ?
C22 N4 C28 C29 -155.80(18) . . . . ?
N6 C28 C29 C30 0.3(3) . . . . ?
N4 C28 C29 C30 175.27(18) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C28 N6 C32 C31 0.2(3) . . . . ?
C30 C31 C32 N6 0.6(4) . . . . ?
C37 N7 C33 C34 0.5(3) . . . . ?
Zn2 N7 C33 C34 -178.85(16) . . . . ?
N7 C33 C34 C35 -2.5(3) . . . . ?
C33 C34 C35 C36 2.4(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C33 N7 C37 C36 1.5(3) . . . . ?
Zn2 N7 C37 C36 -179.09(15) . . . . ?
C33 N7 C37 C38 -178.03(17) . . . . ?
Zn2 N7 C37 C38 1.4(2) . . . . ?
C35 C36 C37 N7 -1.4(3) . . . . ?
C35 C36 C37 C38 178.03(19) . . . . ?
C42 N8 C38 C39 0.2(3) . . . . ?
Zn2 N8 C38 C39 -174.41(14) . . . . ?
C42 N8 C38 C37 178.88(16) . . . . ?
Zn2 N8 C38 C37 4.2(2) . . . . ?
N7 C37 C38 N8 -3.6(2) . . . . ?
C36 C37 C38 N8 176.96(18) . . . . ?
N7 C37 C38 C39 175.06(18) . . . . ?
C36 C37 C38 C39 -4.4(3) . . . . ?
N8 C38 C39 C40 -0.5(3) . . . . ?
C37 C38 C39 C40 -178.99(17) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C38 C39 C40 C48 179.62(17) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C48 C40 C41 C42 -179.52(17) . . . . ?
C38 N8 C42 C41 -0.1(3) . . . . ?
Zn2 N8 C42 C41 174.62(14) . . . . ?
C38 N8 C42 C43 -179.63(16) . . . . ?
Zn2 N8 C42 C43 -4.9(2) . . . . ?
C40 C41 C42 N8 0.3(3) . . . . ?
C40 C41 C42 C43 179.72(18) . . . . ?
C47 N9 C43 C44 -1.4(3) . . . . ?
Zn2 N9 C43 C44 -176.99(16) . . . . ?
C47 N9 C43 C42 178.49(18) . . . . ?
Zn2 N9 C43 C42 2.9(2) . . . . ?
N8 C42 C43 N9 1.1(3) . . . . ?
C41 C42 C43 N9 -178.41(18) . . . . ?
N8 C42 C43 C44 -179.04(19) . . . . ?
C41 C42 C43 C44 1.5(3) . . . . ?
N9 C43 C44 C45 0.5(3) . . . . ?
C42 C43 C44 C45 -179.4(2) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 -0.9(4) . . . . ?
C43 N9 C47 C46 1.2(3) . . . . ?
Zn2 N9 C47 C46 176.24(17) . . . . ?
C45 C46 C47 N9 -0.1(4) . . . . ?
C39 C40 C48 C53 -164.6(2) . . . . ?
C41 C40 C48 C53 14.4(3) . . . . ?
C39 C40 C48 C49 14.2(3) . . . . ?
C41 C40 C48 C49 -166.80(19) . . . . ?
C53 C48 C49 C50 2.1(3) . . . . ?
C40 C48 C49 C50 -176.75(19) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C50 C51 C52 -2.5(4) . . . . ?
C49 C50 C51 C54 175.4(2) . . . . ?
C50 C51 C52 C53 2.9(4) . . . . ?
C54 C51 C52 C53 -174.9(3) . . . . ?
C51 C52 C53 C48 -0.9(4) . . . . ?
C49 C48 C53 C52 -1.6(4) . . . . ?
C40 C48 C53 C52 177.2(2) . . . . ?
C55 N10 C54 C51 -90.8(3) . . . . ?
C60 N10 C54 C51 77.1(3) . . . . ?
C50 C51 C54 N10 167.6(2) . . . . ?
C52 C51 C54 N10 -14.6(4) . . . . ?
C59 N11 C55 C56 0.3(4) . . . . ?
C59 N11 C55 N10 177.8(2) . . . . ?
C54 N10 C55 N11 -160.1(2) . . . . ?
C60 N10 C55 N11 32.4(3) . . . . ?
C54 N10 C55 C56 17.4(3) . . . . ?
C60 N10 C55 C56 -150.1(2) . . . . ?
N11 C55 C56 C57 0.9(4) . . . . ?
N10 C55 C56 C57 -176.5(2) . . . . ?
C55 C56 C57 C58 -2.0(4) . . . . ?
C56 C57 C58 C59 1.9(4) . . . . ?
C55 N11 C59 C58 -0.5(4) . . . . ?
C57 C58 C59 N11 -0.6(4) . . . . ?
C64 N12 C60 C61 -0.1(4) . . . . ?
C64 N12 C60 N10 -174.1(2) . . . . ?
C55 N10 C60 N12 -157.8(2) . . . . ?
C54 N10 C60 N12 34.6(3) . . . . ?
C55 N10 C60 C61 28.0(3) . . . . ?
C54 N10 C60 C61 -139.5(2) . . . . ?
N12 C60 C61 C62 -1.6(4) . . . . ?
N10 C60 C61 C62 172.1(2) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C63 C64 N12 -1.2(5) . . . . ?
C60 N12 C64 C63 1.5(4) . . . . ?
Zn1 O1 C65 O2 1.4(3) . . . . ?
Zn1 O1 C65 C66 -179.1(2) . . . . ?
Zn1 O3 C67 O4 4.2(3) . . . . ?
Zn1 O3 C67 C68 -176.87(16) . . . . ?
Zn2 O5 C69 O6 2.8(3) . . . . ?
Zn2 O5 C69 C70 -177.30(15) . . . . ?
Zn2 O7 C71 O8 -2.9(3) . . . . ?
Zn2 O7 C71 C72 176.80(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 988031'
#######################################################################
#
#                 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_lflj227

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H53 F12 Fe N12 O2.50 P2'
_chemical_formula_sum            'C64 H53 F12 Fe N12 O2.50 P2'
_chemical_formula_weight         1375.97

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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Intl_tables_no         14

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

_cell_length_a                   13.964(2)
_cell_length_b                   14.768(2)
_cell_length_c                   31.254(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.320(9)
_cell_angle_gamma                90.00
_cell_volume                     6296.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3134
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      20.36

_exptl_crystal_description       blade
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2820
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
; 
The crystal was coated in Exxon Paratone N hydrocarbon
oil and mounted on a thin mohair fibre attached to a copper pin.
Upon mounting on the diffractometer,
the crystal was quenched to 150(K) under a cold nitrogen gas stream
supplied by an Oxford Cryosystems Cryostream and data were
collected at this temperature. 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27263
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         20.80
_reflns_number_total             6373
_reflns_number_gt                4043
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_reduction        
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'

_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)+(0.0828P)²+4.8947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6373
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33910(7) -0.00408(6) 0.13478(3) 0.0402(3) Uani 1 1 d . . .
P1 P 0.76913(15) 0.19357(13) 0.04730(6) 0.0546(6) Uani 1 1 d . . .
P2 P 0.03966(16) 0.07389(13) 0.25001(7) 0.0579(6) Uani 1 1 d . . .
F1 F 0.6706(3) 0.1542(3) 0.01719(13) 0.0650(12) Uani 1 1 d . . .
F2 F 0.8286(3) 0.1630(3) 0.01086(13) 0.0683(12) Uani 1 1 d . . .
F3 F 0.7897(3) 0.0962(2) 0.06994(13) 0.0627(12) Uani 1 1 d . . .
F4 F 0.8680(3) 0.2310(3) 0.07676(15) 0.0803(13) Uani 1 1 d . . .
F5 F 0.7085(3) 0.2226(3) 0.08279(13) 0.0772(13) Uani 1 1 d . . .
F6 F 0.7472(3) 0.2897(3) 0.02358(15) 0.0779(13) Uani 1 1 d . . .
F7 F 0.0685(3) -0.0225(3) 0.23167(16) 0.0865(15) Uani 1 1 d . . .
F8 F 0.1400(3) 0.1144(3) 0.24218(17) 0.0871(15) Uani 1 1 d . . .
F9 F -0.0114(4) 0.1018(3) 0.20205(15) 0.0941(15) Uani 1 1 d . . .
F10 F 0.0130(3) 0.1701(3) 0.26693(15) 0.0784(13) Uani 1 1 d . . .
F11 F -0.0593(4) 0.0325(3) 0.25798(18) 0.1011(17) Uani 1 1 d . . .
F12 F 0.0924(4) 0.0450(3) 0.29797(16) 0.1032(17) Uani 1 1 d . . .
O1 O 0.4971(5) 0.3146(4) 0.4587(2) 0.0626(18) Uani 0.75 1 d P A 1
O2 O 0.4630(6) 0.2963(5) 0.3661(3) 0.053(3) Uani 0.50 1 d P B 2
O3 O 0.5954(4) 0.3850(4) 0.3249(2) 0.0622(18) Uani 0.75 1 d P C 3
O4 O 0.4401(7) 0.1302(6) 0.3407(3) 0.059(3) Uani 0.50 1 d P D 4
N1 N 0.4825(4) -0.0130(3) 0.13877(19) 0.0423(14) Uani 1 1 d . . .
N2 N 0.3443(4) 0.0343(3) 0.07818(17) 0.0355(14) Uani 1 1 d . . .
N3 N 0.1976(4) 0.0164(3) 0.11178(18) 0.0404(14) Uani 1 1 d . . .
N4 N 0.2646(4) 0.3432(4) -0.1890(2) 0.0550(16) Uani 1 1 d . . .
C24 C 0.1407(6) 0.4619(5) -0.2022(3) 0.061(2) Uani 1 1 d . . .
H24 H 0.1061 0.4308 -0.2274 0.073 Uiso 1 1 calc R . .
N6 N 0.1887(5) 0.2202(5) -0.2314(2) 0.081(2) Uani 1 1 d . . .
N7 N 0.3165(4) -0.1350(3) 0.12442(17) 0.0397(14) Uani 1 1 d . . .
N8 N 0.3357(4) -0.0402(3) 0.19221(17) 0.0374(14) Uani 1 1 d . . .
N9 N 0.3602(4) 0.1162(3) 0.16474(18) 0.0393(14) Uani 1 1 d . . .
N10 N 0.2826(5) -0.1454(4) 0.48040(18) 0.0466(15) Uani 1 1 d . . .
N11 N 0.4294(5) -0.1350(4) 0.5309(2) 0.0673(18) Uani 1 1 d . . .
N12 N 0.1251(5) -0.1807(4) 0.4456(2) 0.0573(17) Uani 1 1 d . . .
C1 C 0.5501(6) -0.0453(4) 0.1721(2) 0.0487(19) Uani 1 1 d . . .
H1 H 0.5289 -0.0684 0.1969 0.058 Uiso 1 1 calc R . .
C2 C 0.6491(6) -0.0469(5) 0.1725(2) 0.059(2) Uani 1 1 d . . .
H2 H 0.6948 -0.0710 0.1967 0.071 Uiso 1 1 calc R . .
C3 C 0.6803(6) -0.0118(5) 0.1359(3) 0.058(2) Uani 1 1 d . . .
H3 H 0.7479 -0.0106 0.1351 0.070 Uiso 1 1 calc R . .
C4 C 0.6106(5) 0.0209(4) 0.1013(2) 0.0465(18) Uani 1 1 d . . .
H4 H 0.6305 0.0447 0.0763 0.056 Uiso 1 1 calc R . .
C5 C 0.5126(5) 0.0193(4) 0.1024(2) 0.0374(17) Uani 1 1 d . . .
C6 C 0.4317(5) 0.0490(4) 0.0678(2) 0.0333(16) Uani 1 1 d . . .
C7 C 0.4378(5) 0.0887(4) 0.0275(2) 0.0382(17) Uani 1 1 d . . .
H7 H 0.4998 0.0994 0.0205 0.046 Uiso 1 1 calc R . .
C8 C 0.3518(5) 0.1121(4) -0.0022(2) 0.0358(16) Uani 1 1 d . . .
C9 C 0.2614(5) 0.0905(4) 0.0088(2) 0.0351(16) Uani 1 1 d . . .
H9 H 0.2018 0.1008 -0.0118 0.042 Uiso 1 1 calc R . .
C10 C 0.2596(5) 0.0545(4) 0.0493(2) 0.0330(16) Uani 1 1 d . . .
C11 C 0.1736(5) 0.0399(4) 0.0689(2) 0.0367(17) Uani 1 1 d . . .
C12 C 0.0789(5) 0.0501(4) 0.0467(2) 0.0441(18) Uani 1 1 d . . .
H12 H 0.0648 0.0654 0.0165 0.053 Uiso 1 1 calc R . .
C13 C 0.0034(5) 0.0380(4) 0.0687(3) 0.052(2) Uani 1 1 d . . .
H13 H -0.0631 0.0440 0.0537 0.063 Uiso 1 1 calc R . .
C14 C 0.0263(6) 0.0172(4) 0.1123(3) 0.053(2) Uani 1 1 d . . .
H14 H -0.0241 0.0102 0.1282 0.063 Uiso 1 1 calc R . .
C15 C 0.1230(6) 0.0065(4) 0.1330(2) 0.0477(19) Uani 1 1 d . . .
H15 H 0.1381 -0.0084 0.1633 0.057 Uiso 1 1 calc R . .
C16 C 0.3513(5) 0.1627(4) -0.0438(2) 0.0407(17) Uani 1 1 d . . .
C17 C 0.4398(5) 0.1819(4) -0.0568(2) 0.0460(18) Uani 1 1 d . . .
H17 H 0.5004 0.1623 -0.0393 0.055 Uiso 1 1 calc R . .
C18 C 0.4386(5) 0.2296(4) -0.0953(2) 0.0472(19) Uani 1 1 d . . .
H18 H 0.4989 0.2410 -0.1038 0.057 Uiso 1 1 calc R . .
C19 C 0.3533(6) 0.2608(4) -0.1214(2) 0.0472(19) Uani 1 1 d . . .
C20 C 0.2665(6) 0.2438(5) -0.1083(2) 0.059(2) Uani 1 1 d . . .
H20 H 0.2064 0.2650 -0.1256 0.070 Uiso 1 1 calc R . .
C21 C 0.2664(5) 0.1954(5) -0.0697(2) 0.0503(19) Uani 1 1 d . . .
H21 H 0.2059 0.1851 -0.0612 0.060 Uiso 1 1 calc R . .
C22 C 0.3571(6) 0.3103(6) -0.1634(2) 0.067(2) Uani 1 1 d . . .
H22A H 0.4018 0.3627 -0.1559 0.080 Uiso 1 1 calc R . .
H22B H 0.3863 0.2692 -0.1821 0.080 Uiso 1 1 calc R . .
C23 C 0.2273(7) 0.4265(6) -0.1772(3) 0.059(2) Uani 1 1 d . . .
N5 N 0.2768(5) 0.4674(5) -0.1405(2) 0.075(2) Uani 1 1 d . . .
C25 C 0.2401(10) 0.5452(7) -0.1286(3) 0.087(3) Uani 1 1 d . . .
H25 H 0.2744 0.5742 -0.1027 0.105 Uiso 1 1 calc R . .
C26 C 0.1555(9) 0.5857(7) -0.1517(4) 0.089(3) Uani 1 1 d . . .
H26 H 0.1319 0.6407 -0.1421 0.106 Uiso 1 1 calc R . .
C27 C 0.1063(7) 0.5426(6) -0.1895(4) 0.081(3) Uani 1 1 d . . .
H27 H 0.0487 0.5690 -0.2067 0.097 Uiso 1 1 calc R . .
C28 C 0.2288(5) 0.3028(5) -0.2305(3) 0.056(2) Uani 1 1 d . . .
C29 C 0.2399(8) 0.3433(6) -0.2682(3) 0.105(4) Uani 1 1 d . . .
H29 H 0.2698 0.4012 -0.2675 0.126 Uiso 1 1 calc R . .
C30 C 0.2072(9) 0.2990(8) -0.3081(3) 0.117(4) Uani 1 1 d . . .
H30 H 0.2123 0.3278 -0.3347 0.140 Uiso 1 1 calc R . .
C31 C 0.1682(7) 0.2154(7) -0.3088(3) 0.085(3) Uani 1 1 d . . .
H31 H 0.1467 0.1842 -0.3357 0.102 Uiso 1 1 calc R . .
C32 C 0.1606(6) 0.1783(6) -0.2721(4) 0.078(3) Uani 1 1 d . . .
H32 H 0.1341 0.1188 -0.2730 0.094 Uiso 1 1 calc R . .
C33 C 0.3015(5) -0.1790(5) 0.0855(2) 0.0470(19) Uani 1 1 d . . .
H33 H 0.3049 -0.1456 0.0599 0.056 Uiso 1 1 calc R . .
C34 C 0.2814(5) -0.2715(5) 0.0816(2) 0.057(2) Uani 1 1 d . . .
H34 H 0.2714 -0.3005 0.0539 0.069 Uiso 1 1 calc R . .
C35 C 0.2762(6) -0.3200(5) 0.1187(3) 0.066(2) Uani 1 1 d . . .
H35 H 0.2636 -0.3832 0.1169 0.079 Uiso 1 1 calc R . .
C36 C 0.2894(6) -0.2767(5) 0.1582(2) 0.058(2) Uani 1 1 d . . .
H36 H 0.2849 -0.3093 0.1838 0.069 Uiso 1 1 calc R . .
C37 C 0.3093(5) -0.1847(4) 0.1604(2) 0.0415(17) Uani 1 1 d . . .
C38 C 0.3233(5) -0.1295(4) 0.2007(2) 0.0392(17) Uani 1 1 d . . .
C39 C 0.3235(5) -0.1573(4) 0.2428(2) 0.0444(18) Uani 1 1 d . . .
H39 H 0.3164 -0.2198 0.2487 0.053 Uiso 1 1 calc R . .
C40 C 0.3339(5) -0.0948(4) 0.2770(2) 0.0367(17) Uani 1 1 d . . .
C41 C 0.3451(5) -0.0033(4) 0.2668(2) 0.0439(18) Uani 1 1 d . . .
H41 H 0.3517 0.0411 0.2893 0.053 Uiso 1 1 calc R . .
C42 C 0.3468(4) 0.0227(4) 0.2247(2) 0.0357(17) Uani 1 1 d . . .
C43 C 0.3636(5) 0.1128(4) 0.2085(2) 0.0391(17) Uani 1 1 d . . .
C44 C 0.3826(5) 0.1896(5) 0.2347(2) 0.0512(19) Uani 1 1 d . . .
H44 H 0.3834 0.1862 0.2651 0.061 Uiso 1 1 calc R . .
C45 C 0.4005(5) 0.2718(5) 0.2158(3) 0.053(2) Uani 1 1 d . . .
H45 H 0.4146 0.3248 0.2332 0.064 Uiso 1 1 calc R . .
C46 C 0.3975(5) 0.2748(5) 0.1718(3) 0.0503(19) Uani 1 1 d . . .
H46 H 0.4100 0.3301 0.1584 0.060 Uiso 1 1 calc R . .
C47 C 0.3760(5) 0.1963(5) 0.1466(2) 0.0456(18) Uani 1 1 d . . .
H47 H 0.3724 0.1994 0.1159 0.055 Uiso 1 1 calc R . .
C48 C 0.3325(5) -0.1222(4) 0.3221(2) 0.0386(17) Uani 1 1 d . . .
C49 C 0.3775(5) -0.2025(4) 0.3402(2) 0.0451(18) Uani 1 1 d . . .
H49 H 0.4110 -0.2394 0.3233 0.054 Uiso 1 1 calc R . .
C50 C 0.3741(5) -0.2286(4) 0.3820(2) 0.0429(18) Uani 1 1 d . . .
H50 H 0.4058 -0.2829 0.3937 0.051 Uiso 1 1 calc R . .
C51 C 0.3244(5) -0.1760(4) 0.4076(2) 0.0403(17) Uani 1 1 d . . .
C52 C 0.2805(5) -0.0958(4) 0.3899(2) 0.0410(17) Uani 1 1 d . . .
H52 H 0.2470 -0.0589 0.4069 0.049 Uiso 1 1 calc R . .
C53 C 0.2848(5) -0.0692(4) 0.3483(2) 0.0407(17) Uani 1 1 d . . .
H53 H 0.2550 -0.0138 0.3370 0.049 Uiso 1 1 calc R . .
C54 C 0.3181(6) -0.2116(4) 0.4520(2) 0.052(2) Uani 1 1 d . . .
H54A H 0.2737 -0.2647 0.4481 0.063 Uiso 1 1 calc R . .
H54B H 0.3839 -0.2328 0.4671 0.063 Uiso 1 1 calc R . .
C55 C 0.3500(6) -0.0923(5) 0.5094(2) 0.0459(18) Uani 1 1 d . . .
C56 C 0.3361(6) -0.0002(5) 0.5136(2) 0.057(2) Uani 1 1 d . . .
H56 H 0.2806 0.0293 0.4964 0.069 Uiso 1 1 calc R . .
C57 C 0.4044(7) 0.0478(5) 0.5434(3) 0.067(2) Uani 1 1 d . . .
H57 H 0.3952 0.1107 0.5474 0.080 Uiso 1 1 calc R . .
C58 C 0.4853(7) 0.0049(7) 0.5671(3) 0.085(3) Uani 1 1 d . . .
H58 H 0.5326 0.0365 0.5882 0.102 Uiso 1 1 calc R . .
C59 C 0.4954(7) -0.0868(7) 0.5591(4) 0.097(3) Uani 1 1 d . . .
H59 H 0.5525 -0.1169 0.5746 0.116 Uiso 1 1 calc R . .
C60 C 0.1830(6) -0.1420(4) 0.4802(2) 0.0460(18) Uani 1 1 d . . .
C61 C 0.1461(6) -0.1044(4) 0.5147(2) 0.054(2) Uani 1 1 d . . .
H61 H 0.1892 -0.0791 0.5395 0.065 Uiso 1 1 calc R . .
C62 C 0.0456(6) -0.1050(5) 0.5118(3) 0.062(2) Uani 1 1 d . . .
H62 H 0.0188 -0.0783 0.5343 0.074 Uiso 1 1 calc R . .
C63 C -0.0150(6) -0.1443(5) 0.4763(3) 0.066(2) Uani 1 1 d . . .
H63 H -0.0840 -0.1462 0.4738 0.079 Uiso 1 1 calc R . .
C64 C 0.0274(8) -0.1809(5) 0.4445(3) 0.072(2) Uani 1 1 d . . .
H64 H -0.0146 -0.2081 0.4199 0.086 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
Fe1 N2 1.874(5) . ?
Fe1 N8 1.883(5) . ?
Fe1 N7 1.975(5) . ?
Fe1 N3 1.976(6) . ?
Fe1 N1 1.984(6) . ?
Fe1 N9 2.000(5) . ?
P1 F4 1.586(5) . ?
P1 F5 1.591(4) . ?
P1 F6 1.600(4) . ?
P1 F1 1.602(4) . ?
P1 F3 1.601(4) . ?
P1 F2 1.611(4) . ?
P2 F9 1.571(5) . ?
P2 F11 1.579(5) . ?
P2 F12 1.582(5) . ?
P2 F10 1.587(4) . ?
P2 F8 1.589(4) . ?
P2 F7 1.618(4) . ?
N1 C1 1.336(8) . ?
N1 C5 1.377(8) . ?
N2 C6 1.346(7) . ?
N2 C10 1.360(8) . ?
N3 C11 1.356(8) . ?
N3 C15 1.356(8) . ?
N4 C23 1.413(9) . ?
N4 C28 1.420(9) . ?
N4 C22 1.451(9) . ?
C24 C27 1.375(10) . ?
C24 C23 1.393(10) . ?
C24 H24 0.9500 . ?
N6 C28 1.340(9) . ?
N6 C32 1.393(10) . ?
N7 C33 1.355(8) . ?
N7 C37 1.365(8) . ?
N8 C42 1.361(8) . ?
N8 C38 1.363(7) . ?
N9 C47 1.351(7) . ?
N9 C43 1.361(8) . ?
N10 C60 1.392(9) . ?
N10 C55 1.399(9) . ?
N10 C54 1.474(8) . ?
N11 C55 1.327(9) . ?
N11 C59 1.336(11) . ?
N12 C60 1.333(9) . ?
N12 C64 1.357(10) . ?
C1 C2 1.379(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.455(9) . ?
C6 C7 1.409(8) . ?
C7 C8 1.395(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(8) . ?
C8 C16 1.499(9) . ?
C9 C10 1.378(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.477(8) . ?
C11 C12 1.363(9) . ?
C12 C13 1.387(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.374(9) . ?
C16 C17 1.410(8) . ?
C17 C18 1.390(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(9) . ?
C19 C22 1.514(9) . ?
C20 C21 1.402(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.349(10) . ?
N5 C25 1.343(11) . ?
C25 C26 1.383(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.361(10) . ?
C29 C30 1.394(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.349(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.295(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.394(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.477(9) . ?
C38 C39 1.379(8) . ?
C39 C40 1.397(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(8) . ?
C40 C48 1.470(8) . ?
C41 C42 1.377(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.460(8) . ?
C43 C44 1.390(9) . ?
C44 C45 1.396(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C53 1.399(8) . ?
C48 C49 1.404(8) . ?
C49 C50 1.371(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(8) . ?
C51 C54 1.506(8) . ?
C52 C53 1.374(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.385(9) . ?
C56 C57 1.377(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.403(9) . ?
C61 C62 1.388(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?

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
N2 Fe1 N8 178.6(2) . . ?
N2 Fe1 N7 100.3(2) . . ?
N8 Fe1 N7 81.0(2) . . ?
N2 Fe1 N3 81.2(2) . . ?
N8 Fe1 N3 99.4(2) . . ?
N7 Fe1 N3 88.7(2) . . ?
N2 Fe1 N1 80.6(2) . . ?
N8 Fe1 N1 98.7(2) . . ?
N7 Fe1 N1 94.0(2) . . ?
N3 Fe1 N1 161.9(2) . . ?
N2 Fe1 N9 98.2(2) . . ?
N8 Fe1 N9 80.6(2) . . ?
N7 Fe1 N9 161.6(2) . . ?
N3 Fe1 N9 94.0(2) . . ?
N1 Fe1 N9 89.1(2) . . ?
F4 P1 F5 91.6(3) . . ?
F4 P1 F6 91.0(2) . . ?
F5 P1 F6 90.3(2) . . ?
F4 P1 F1 178.8(3) . . ?
F5 P1 F1 89.4(2) . . ?
F6 P1 F1 89.7(2) . . ?
F4 P1 F3 90.3(2) . . ?
F5 P1 F3 90.3(2) . . ?
F6 P1 F3 178.6(3) . . ?
F1 P1 F3 89.1(2) . . ?
F4 P1 F2 89.5(2) . . ?
F5 P1 F2 178.9(3) . . ?
F6 P1 F2 89.8(2) . . ?
F1 P1 F2 89.5(2) . . ?
F3 P1 F2 89.4(2) . . ?
F9 P2 F11 91.0(3) . . ?
F9 P2 F12 179.0(3) . . ?
F11 P2 F12 89.6(3) . . ?
F9 P2 F10 89.6(3) . . ?
F11 P2 F10 91.1(3) . . ?
F12 P2 F10 91.2(3) . . ?
F9 P2 F8 89.4(3) . . ?
F11 P2 F8 179.3(3) . . ?
F12 P2 F8 90.0(3) . . ?
F10 P2 F8 89.5(2) . . ?
F9 P2 F7 89.4(3) . . ?
F11 P2 F7 90.4(3) . . ?
F12 P2 F7 89.8(3) . . ?
F10 P2 F7 178.2(3) . . ?
F8 P2 F7 89.0(2) . . ?
C1 N1 C5 118.5(6) . . ?
C1 N1 Fe1 127.5(4) . . ?
C5 N1 Fe1 114.0(5) . . ?
C6 N2 C10 120.6(5) . . ?
C6 N2 Fe1 119.8(5) . . ?
C10 N2 Fe1 119.4(4) . . ?
C11 N3 C15 117.2(6) . . ?
C11 N3 Fe1 114.6(4) . . ?
C15 N3 Fe1 128.2(5) . . ?
C23 N4 C28 121.7(6) . . ?
C23 N4 C22 118.8(7) . . ?
C28 N4 C22 117.5(6) . . ?
C27 C24 C23 118.6(8) . . ?
C27 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C28 N6 C32 117.4(7) . . ?
C33 N7 C37 117.2(5) . . ?
C33 N7 Fe1 127.3(4) . . ?
C37 N7 Fe1 115.4(4) . . ?
C42 N8 C38 120.9(5) . . ?
C42 N8 Fe1 119.7(4) . . ?
C38 N8 Fe1 119.3(4) . . ?
C47 N9 C43 118.8(6) . . ?
C47 N9 Fe1 127.0(5) . . ?
C43 N9 Fe1 114.1(4) . . ?
C60 N10 C55 121.1(6) . . ?
C60 N10 C54 119.0(6) . . ?
C55 N10 C54 119.7(6) . . ?
C55 N11 C59 117.7(7) . . ?
C60 N12 C64 117.0(7) . . ?
N1 C1 C2 123.7(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.0(7) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 120.5(6) . . ?
N1 C5 C6 113.1(6) . . ?
C4 C5 C6 126.4(6) . . ?
N2 C6 C7 120.9(6) . . ?
N2 C6 C5 111.8(5) . . ?
C7 C6 C5 127.3(6) . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.0(6) . . ?
C7 C8 C16 122.9(6) . . ?
C9 C8 C16 119.0(6) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 C11 111.2(6) . . ?
C9 C10 C11 127.9(7) . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 C10 113.4(6) . . ?
C12 C11 C10 124.0(6) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.4(7) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C21 C16 C17 117.3(6) . . ?
C21 C16 C8 122.0(6) . . ?
C17 C16 C8 120.6(6) . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 118.0(6) . . ?
C18 C19 C22 119.5(6) . . ?
C20 C19 C22 122.6(7) . . ?
C19 C20 C21 120.5(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.8(6) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
N4 C22 C19 116.7(6) . . ?
N4 C22 H22A 108.1 . . ?
C19 C22 H22A 108.1 . . ?
N4 C22 H22B 108.1 . . ?
C19 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
N5 C23 C24 122.3(8) . . ?
N5 C23 N4 117.4(8) . . ?
C24 C23 N4 120.3(8) . . ?
C25 N5 C23 117.6(8) . . ?
N5 C25 C26 124.0(9) . . ?
N5 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 117.4(9) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 H26 121.3 . . ?
C24 C27 C26 120.2(9) . . ?
C24 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N6 C28 C29 120.4(8) . . ?
N6 C28 N4 117.8(7) . . ?
C29 C28 N4 121.7(7) . . ?
C28 C29 C30 119.5(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 119.9(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 118.8(9) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 N6 124.0(8) . . ?
C31 C32 H32 118.0 . . ?
N6 C32 H32 118.0 . . ?
N7 C33 C34 122.6(6) . . ?
N7 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 118.7(7) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
N7 C37 C36 122.3(6) . . ?
N7 C37 C38 112.7(5) . . ?
C36 C37 C38 125.0(6) . . ?
N8 C38 C39 120.0(6) . . ?
N8 C38 C37 111.6(5) . . ?
C39 C38 C37 128.4(6) . . ?
C38 C39 C40 120.8(6) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 117.5(6) . . ?
C39 C40 C48 122.0(5) . . ?
C41 C40 C48 120.5(6) . . ?
C42 C41 C40 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
N8 C42 C41 120.1(5) . . ?
N8 C42 C43 111.4(5) . . ?
C41 C42 C43 128.4(6) . . ?
N9 C43 C44 121.5(6) . . ?
N9 C43 C42 114.1(6) . . ?
C44 C43 C42 124.4(6) . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 119.0(6) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 119.8(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
N9 C47 C46 121.6(6) . . ?
N9 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C53 C48 C49 117.7(6) . . ?
C53 C48 C40 120.7(6) . . ?
C49 C48 C40 121.6(5) . . ?
C50 C49 C48 121.2(6) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.6(6) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 118.4(5) . . ?
C52 C51 C54 123.7(5) . . ?
C50 C51 C54 117.8(5) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C48 121.1(6) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
N10 C54 C51 114.6(5) . . ?
N10 C54 H54A 108.6 . . ?
C51 C54 H54A 108.6 . . ?
N10 C54 H54B 108.6 . . ?
C51 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
N11 C55 C56 122.5(7) . . ?
N11 C55 N10 115.8(7) . . ?
C56 C55 N10 121.6(7) . . ?
C57 C56 C55 118.6(8) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C58 C57 C56 120.1(8) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 117.2(8) . . ?
C57 C58 H58 121.4 . . ?
C59 C58 H58 121.4 . . ?
N11 C59 C58 123.8(9) . . ?
N11 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
N12 C60 N10 114.9(6) . . ?
N12 C60 C61 122.3(7) . . ?
N10 C60 C61 122.8(7) . . ?
C62 C61 C60 118.7(7) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 117.8(8) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 H63 121.1 . . ?
N12 C64 C63 124.6(8) . . ?
N12 C64 H64 117.7 . . ?
C63 C64 H64 117.7 . . ?

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
N2 Fe1 N1 C1 -175.0(5) . . . . ?
N8 Fe1 N1 C1 6.3(6) . . . . ?
N7 Fe1 N1 C1 -75.2(5) . . . . ?
N3 Fe1 N1 C1 -173.3(6) . . . . ?
N9 Fe1 N1 C1 86.6(5) . . . . ?
N2 Fe1 N1 C5 5.6(4) . . . . ?
N8 Fe1 N1 C5 -173.2(4) . . . . ?
N7 Fe1 N1 C5 105.4(4) . . . . ?
N3 Fe1 N1 C5 7.3(9) . . . . ?
N9 Fe1 N1 C5 -92.8(4) . . . . ?
N8 Fe1 N2 C6 54(10) . . . . ?
N7 Fe1 N2 C6 -100.3(4) . . . . ?
N3 Fe1 N2 C6 172.7(4) . . . . ?
N1 Fe1 N2 C6 -7.9(4) . . . . ?
N9 Fe1 N2 C6 79.8(4) . . . . ?
N8 Fe1 N2 C10 -120(10) . . . . ?
N7 Fe1 N2 C10 85.5(4) . . . . ?
N3 Fe1 N2 C10 -1.6(4) . . . . ?
N1 Fe1 N2 C10 177.9(4) . . . . ?
N9 Fe1 N2 C10 -94.5(4) . . . . ?
N2 Fe1 N3 C11 4.3(4) . . . . ?
N8 Fe1 N3 C11 -177.0(4) . . . . ?
N7 Fe1 N3 C11 -96.3(4) . . . . ?
N1 Fe1 N3 C11 2.6(9) . . . . ?
N9 Fe1 N3 C11 101.9(4) . . . . ?
N2 Fe1 N3 C15 -178.5(5) . . . . ?
N8 Fe1 N3 C15 0.3(5) . . . . ?
N7 Fe1 N3 C15 80.9(5) . . . . ?
N1 Fe1 N3 C15 179.8(6) . . . . ?
N9 Fe1 N3 C15 -80.9(5) . . . . ?
N2 Fe1 N7 C33 -4.7(6) . . . . ?
N8 Fe1 N7 C33 175.9(5) . . . . ?
N3 Fe1 N7 C33 76.2(5) . . . . ?
N1 Fe1 N7 C33 -85.9(5) . . . . ?
N9 Fe1 N7 C33 175.1(6) . . . . ?
N2 Fe1 N7 C37 179.7(4) . . . . ?
N8 Fe1 N7 C37 0.2(4) . . . . ?
N3 Fe1 N7 C37 -99.5(4) . . . . ?
N1 Fe1 N7 C37 98.5(5) . . . . ?
N9 Fe1 N7 C37 -0.5(9) . . . . ?
N2 Fe1 N8 C42 26(10) . . . . ?
N7 Fe1 N8 C42 -179.3(5) . . . . ?
N3 Fe1 N8 C42 -92.1(5) . . . . ?
N1 Fe1 N8 C42 88.0(5) . . . . ?
N9 Fe1 N8 C42 0.5(4) . . . . ?
N2 Fe1 N8 C38 -153(10) . . . . ?
N7 Fe1 N8 C38 1.5(4) . . . . ?
N3 Fe1 N8 C38 88.7(5) . . . . ?
N1 Fe1 N8 C38 -91.2(5) . . . . ?
N9 Fe1 N8 C38 -178.7(5) . . . . ?
N2 Fe1 N9 C47 -1.9(5) . . . . ?
N8 Fe1 N9 C47 177.6(5) . . . . ?
N7 Fe1 N9 C47 178.3(6) . . . . ?
N3 Fe1 N9 C47 -83.6(5) . . . . ?
N1 Fe1 N9 C47 78.5(5) . . . . ?
N2 Fe1 N9 C43 -178.1(4) . . . . ?
N8 Fe1 N9 C43 1.3(4) . . . . ?
N7 Fe1 N9 C43 2.1(9) . . . . ?
N3 Fe1 N9 C43 100.1(4) . . . . ?
N1 Fe1 N9 C43 -97.8(4) . . . . ?
C5 N1 C1 C2 1.0(9) . . . . ?
Fe1 N1 C1 C2 -178.4(5) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C1 N1 C5 C4 -2.1(9) . . . . ?
Fe1 N1 C5 C4 177.4(5) . . . . ?
C1 N1 C5 C6 177.6(5) . . . . ?
Fe1 N1 C5 C6 -2.9(6) . . . . ?
C3 C4 C5 N1 1.6(10) . . . . ?
C3 C4 C5 C6 -178.1(6) . . . . ?
C10 N2 C6 C7 2.3(8) . . . . ?
Fe1 N2 C6 C7 -171.9(4) . . . . ?
C10 N2 C6 C5 -177.5(5) . . . . ?
Fe1 N2 C6 C5 8.3(6) . . . . ?
N1 C5 C6 N2 -3.0(7) . . . . ?
C4 C5 C6 N2 176.7(6) . . . . ?
N1 C5 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C7 -3.1(10) . . . . ?
N2 C6 C7 C8 -0.6(8) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
C6 C7 C8 C9 -3.2(8) . . . . ?
C6 C7 C8 C16 173.8(5) . . . . ?
C7 C8 C9 C10 5.4(8) . . . . ?
C16 C8 C9 C10 -171.7(5) . . . . ?
C6 N2 C10 C9 -0.1(8) . . . . ?
Fe1 N2 C10 C9 174.2(4) . . . . ?
C6 N2 C10 C11 -175.3(5) . . . . ?
Fe1 N2 C10 C11 -1.1(6) . . . . ?
C8 C9 C10 N2 -3.9(8) . . . . ?
C8 C9 C10 C11 170.5(5) . . . . ?
C15 N3 C11 C12 -2.5(8) . . . . ?
Fe1 N3 C11 C12 175.1(5) . . . . ?
C15 N3 C11 C10 176.5(5) . . . . ?
Fe1 N3 C11 C10 -5.9(6) . . . . ?
N2 C10 C11 N3 4.6(7) . . . . ?
C9 C10 C11 N3 -170.2(5) . . . . ?
N2 C10 C11 C12 -176.4(5) . . . . ?
C9 C10 C11 C12 8.7(9) . . . . ?
N3 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C12 C13 -177.6(5) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -1.7(9) . . . . ?
C11 N3 C15 C14 1.6(8) . . . . ?
Fe1 N3 C15 C14 -175.6(5) . . . . ?
C13 C14 C15 N3 0.5(10) . . . . ?
C7 C8 C16 C21 -171.3(6) . . . . ?
C9 C8 C16 C21 5.7(9) . . . . ?
C7 C8 C16 C17 5.8(9) . . . . ?
C9 C8 C16 C17 -177.1(5) . . . . ?
C21 C16 C17 C18 -2.1(9) . . . . ?
C8 C16 C17 C18 -179.4(6) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C17 C18 C19 C22 -178.6(6) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
C22 C19 C20 C21 178.3(7) . . . . ?
C17 C16 C21 C20 1.9(10) . . . . ?
C8 C16 C21 C20 179.1(6) . . . . ?
C19 C20 C21 C16 -0.6(11) . . . . ?
C23 N4 C22 C19 82.4(8) . . . . ?
C28 N4 C22 C19 -113.2(7) . . . . ?
C18 C19 C22 N4 -178.7(7) . . . . ?
C20 C19 C22 N4 2.6(11) . . . . ?
C27 C24 C23 N5 1.9(11) . . . . ?
C27 C24 C23 N4 179.4(6) . . . . ?
C28 N4 C23 N5 -168.7(6) . . . . ?
C22 N4 C23 N5 -5.0(9) . . . . ?
C28 N4 C23 C24 13.7(9) . . . . ?
C22 N4 C23 C24 177.4(6) . . . . ?
C24 C23 N5 C25 -0.6(10) . . . . ?
N4 C23 N5 C25 -178.2(6) . . . . ?
C23 N5 C25 C26 -0.3(12) . . . . ?
N5 C25 C26 C27 -0.1(13) . . . . ?
C23 C24 C27 C26 -2.3(12) . . . . ?
C25 C26 C27 C24 1.5(13) . . . . ?
C32 N6 C28 C29 0.6(12) . . . . ?
C32 N6 C28 N4 -175.3(7) . . . . ?
C23 N4 C28 N6 -120.1(7) . . . . ?
C22 N4 C28 N6 76.0(8) . . . . ?
C23 N4 C28 C29 64.1(10) . . . . ?
C22 N4 C28 C29 -99.9(9) . . . . ?
N6 C28 C29 C30 1.6(15) . . . . ?
N4 C28 C29 C30 177.3(9) . . . . ?
C28 C29 C30 C31 -2.5(17) . . . . ?
C29 C30 C31 C32 1.1(16) . . . . ?
C30 C31 C32 N6 1.2(15) . . . . ?
C28 N6 C32 C31 -2.1(13) . . . . ?
C37 N7 C33 C34 -1.1(9) . . . . ?
Fe1 N7 C33 C34 -176.7(5) . . . . ?
N7 C33 C34 C35 0.2(10) . . . . ?
C33 C34 C35 C36 1.0(11) . . . . ?
C34 C35 C36 C37 -1.0(12) . . . . ?
C33 N7 C37 C36 1.1(9) . . . . ?
Fe1 N7 C37 C36 177.2(5) . . . . ?
C33 N7 C37 C38 -177.9(5) . . . . ?
Fe1 N7 C37 C38 -1.7(7) . . . . ?
C35 C36 C37 N7 0.0(11) . . . . ?
C35 C36 C37 C38 178.8(7) . . . . ?
C42 N8 C38 C39 -1.1(9) . . . . ?
Fe1 N8 C38 C39 178.1(5) . . . . ?
C42 N8 C38 C37 178.0(5) . . . . ?
Fe1 N8 C38 C37 -2.8(7) . . . . ?
N7 C37 C38 N8 2.8(7) . . . . ?
C36 C37 C38 N8 -176.1(6) . . . . ?
N7 C37 C38 C39 -178.2(6) . . . . ?
C36 C37 C38 C39 2.9(11) . . . . ?
N8 C38 C39 C40 1.5(9) . . . . ?
C37 C38 C39 C40 -177.4(6) . . . . ?
C38 C39 C40 C41 -0.6(9) . . . . ?
C38 C39 C40 C48 178.8(6) . . . . ?
C39 C40 C41 C42 -0.7(9) . . . . ?
C48 C40 C41 C42 179.8(6) . . . . ?
C38 N8 C42 C41 -0.3(9) . . . . ?
Fe1 N8 C42 C41 -179.5(4) . . . . ?
C38 N8 C42 C43 177.3(5) . . . . ?
Fe1 N8 C42 C43 -1.9(7) . . . . ?
C40 C41 C42 N8 1.2(9) . . . . ?
C40 C41 C42 C43 -175.9(6) . . . . ?
C47 N9 C43 C44 0.1(9) . . . . ?
Fe1 N9 C43 C44 176.8(5) . . . . ?
C47 N9 C43 C42 -179.2(5) . . . . ?
Fe1 N9 C43 C42 -2.6(7) . . . . ?
N8 C42 C43 N9 2.9(7) . . . . ?
C41 C42 C43 N9 -179.8(6) . . . . ?
N8 C42 C43 C44 -176.5(6) . . . . ?
C41 C42 C43 C44 0.8(11) . . . . ?
N9 C43 C44 C45 -1.3(10) . . . . ?
C42 C43 C44 C45 178.1(6) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C44 C45 C46 C47 0.5(10) . . . . ?
C43 N9 C47 C46 1.3(9) . . . . ?
Fe1 N9 C47 C46 -174.8(5) . . . . ?
C45 C46 C47 N9 -1.6(10) . . . . ?
C39 C40 C48 C53 -140.4(6) . . . . ?
C41 C40 C48 C53 39.0(9) . . . . ?
C39 C40 C48 C49 38.9(9) . . . . ?
C41 C40 C48 C49 -141.7(6) . . . . ?
C53 C48 C49 C50 0.7(10) . . . . ?
C40 C48 C49 C50 -178.6(6) . . . . ?
C48 C49 C50 C51 0.7(10) . . . . ?
C49 C50 C51 C52 -1.4(10) . . . . ?
C49 C50 C51 C54 176.2(6) . . . . ?
C50 C51 C52 C53 0.7(10) . . . . ?
C54 C51 C52 C53 -176.7(6) . . . . ?
C51 C52 C53 C48 0.7(10) . . . . ?
C49 C48 C53 C52 -1.4(10) . . . . ?
C40 C48 C53 C52 177.9(6) . . . . ?
C60 N10 C54 C51 92.7(7) . . . . ?
C55 N10 C54 C51 -92.3(8) . . . . ?
C52 C51 C54 N10 -14.3(10) . . . . ?
C50 C51 C54 N10 168.3(6) . . . . ?
C59 N11 C55 C56 3.0(10) . . . . ?
C59 N11 C55 N10 -179.7(7) . . . . ?
C60 N10 C55 N11 132.4(6) . . . . ?
C54 N10 C55 N11 -42.5(8) . . . . ?
C60 N10 C55 C56 -50.2(9) . . . . ?
C54 N10 C55 C56 134.9(6) . . . . ?
N11 C55 C56 C57 -4.0(10) . . . . ?
N10 C55 C56 C57 178.8(6) . . . . ?
C55 C56 C57 C58 1.8(11) . . . . ?
C56 C57 C58 C59 1.2(12) . . . . ?
C55 N11 C59 C58 0.3(13) . . . . ?
C57 C58 C59 N11 -2.3(14) . . . . ?
C64 N12 C60 N10 178.6(6) . . . . ?
C64 N12 C60 C61 1.3(10) . . . . ?
C55 N10 C60 N12 166.7(6) . . . . ?
C54 N10 C60 N12 -18.3(8) . . . . ?
C55 N10 C60 C61 -16.0(9) . . . . ?
C54 N10 C60 C61 159.0(6) . . . . ?
N12 C60 C61 C62 -2.2(10) . . . . ?
N10 C60 C61 C62 -179.3(6) . . . . ?
C60 C61 C62 C63 1.9(10) . . . . ?
C61 C62 C63 C64 -0.8(11) . . . . ?
C60 N12 C64 C63 -0.1(11) . . . . ?
C62 C63 C64 N12 -0.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        20.80
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 988032'
#######################################################################
#
#                 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_lj243sad

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C64 H49 Fe N12, (H2 O), 1.5(C H4 O), 2.5(Cl O4), 0.5(P F6)
;
_chemical_formula_sum            'C65.50 H57 Cl2.50 F3 Fe N12 O12.50 P0.50'
_chemical_formula_weight         1429.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.1075(10)
_cell_length_b                   33.618(4)
_cell_length_c                   11.0207(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.945(2)
_cell_angle_gamma                90
_cell_volume                     3210.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5370
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.37

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.435
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
;
The crystal was coated in Exxon Paratone N hydrocarbon
oil and mounted on a thin mohair fibre attached to a copper pin.
Upon mounting on the diffractometer,
the crystal was quenched to 150(K) under a cold nitrogen gas stream
supplied by an Oxford Cryosystems Cryostream and data were
collected at this temperature.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31618
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14651
_reflns_number_gt                9266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.872
_reflns_Friedel_fraction_full    0.971

_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       'SMART (Bruker, 1995)'
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_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)+(0.1437P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3346 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.047(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14651
_refine_ls_number_parameters     859
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1855(10) 0.7829(3) 0.7747(9) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.2012 0.8036 0.7213 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0684(11) 0.7872(3) 0.8292(11) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.0073 0.8107 0.8160 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0428(12) 0.7567(3) 0.9028(11) 0.049(3) Uani 1 1 d . . . . .
H3 H -0.0379 0.7586 0.9403 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1333(11) 0.7235(3) 0.9221(10) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.1167 0.7022 0.9732 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2480(9) 0.7213(3) 0.8669(8) 0.0306(18) Uani 1 1 d . . . . .
C6 C 0.3502(9) 0.6866(3) 0.8768(8) 0.0302(18) Uani 1 1 d . . . . .
C7 C 0.3523(10) 0.6518(2) 0.9417(8) 0.0294(17) Uani 1 1 d . . . . .
H7 H 0.2833 0.6483 0.9902 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4558(10) 0.6211(3) 0.9374(8) 0.0298(18) Uani 1 1 d . . . . .
C9 C 0.5571(10) 0.6277(2) 0.8647(8) 0.0300(18) Uani 1 1 d . . . . .
H9 H 0.6272 0.6075 0.8578 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5528(9) 0.6642(2) 0.8030(7) 0.0257(17) Uani 1 1 d . . . . .
C11 C 0.6499(10) 0.6772(2) 0.7271(8) 0.0301(18) Uani 1 1 d . . . . .
C12 C 0.7638(11) 0.6541(3) 0.7011(8) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.7811 0.6275 0.7311 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8504(13) 0.6702(3) 0.6317(11) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.9279 0.6547 0.6131 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8257(12) 0.7091(3) 0.5885(10) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.8870 0.7210 0.5424 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7089(10) 0.7301(3) 0.6150(8) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.6894 0.7566 0.5848 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4575(10) 0.5833(3) 1.0075(7) 0.0309(19) Uani 1 1 d . . . . .
C17 C 0.5892(11) 0.5590(3) 1.0447(8) 0.0321(19) Uani 1 1 d . . . . .
H17 H 0.6814 0.5674 1.0292 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5859(11) 0.5227(3) 1.1038(9) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.6749 0.5062 1.1261 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4537(11) 0.5103(3) 1.1307(9) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.3296(11) 0.5345(3) 1.0973(9) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.2390 0.5264 1.1159 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3287(11) 0.5709(3) 1.0365(8) 0.0353(19) Uani 1 1 d . . . . .
H21 H 0.2389 0.5871 1.0152 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4392(13) 0.4711(3) 1.1928(11) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.4385 0.4762 1.2810 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3389 0.4588 1.1457 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6943(13) 0.4428(3) 1.3001(10) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.9321(17) 0.4107(6) 1.4048(14) 0.099(6) Uani 1 1 d . . . . .
H24 H 1.0024 0.3896 1.4064 0.119 Uiso 1 1 calc R U . . .
C25 C 0.965(2) 0.4392(8) 1.4943(17) 0.117(7) Uani 1 1 d . . . . .
H25 H 1.0598 0.4380 1.5615 0.140 Uiso 1 1 calc R U . . .
C26 C 0.863(3) 0.4706(6) 1.4909(14) 0.103(6) Uani 1 1 d . . . . .
H26 H 0.8869 0.4904 1.5553 0.124 Uiso 1 1 calc R U . . .
C27 C 0.7247(16) 0.4720(4) 1.3914(10) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.6528 0.4929 1.3867 0.077 Uiso 1 1 calc R U . . .
C28 C 0.5379(11) 0.4177(3) 1.0863(10) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.6054(15) 0.3611(4) 0.9996(14) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.6686 0.3381 1.0086 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4962(16) 0.3689(4) 0.8794(13) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.4842 0.3515 0.8090 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4094(15) 0.4023(4) 0.8688(12) 0.066(4) Uani 1 1 d . . . . .
H31 H 0.3345 0.4084 0.7896 0.080 Uiso 1 1 calc R U . . .
C32 C 0.4287(13) 0.4281(3) 0.9737(11) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.3688 0.4516 0.9667 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2294(11) 0.6923(2) 0.5221(9) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.2514 0.6711 0.5819 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1230(12) 0.6857(3) 0.4017(10) 0.043(2) Uani 1 1 d . . . . .
H34 H 0.0738 0.6607 0.3798 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0919(13) 0.7165(3) 0.3164(10) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.0208 0.7128 0.2336 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1623(12) 0.7525(3) 0.3496(9) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.1386 0.7739 0.2907 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2699(10) 0.7576(3) 0.4708(8) 0.0336(19) Uani 1 1 d . . . . .
C38 C 0.3532(10) 0.7938(2) 0.5178(7) 0.0281(17) Uani 1 1 d . . . . .
C39 C 0.3500(10) 0.8293(2) 0.4532(7) 0.0303(18) Uani 1 1 d . . . . .
H39 H 0.2866 0.8317 0.3671 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4385(10) 0.8612(3) 0.5133(8) 0.0318(19) Uani 1 1 d . . . . .
C41 C 0.5359(10) 0.8555(2) 0.6421(8) 0.0323(19) Uani 1 1 d . . . . .
H41 H 0.6004 0.8765 0.6860 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5355(9) 0.8196(3) 0.7015(8) 0.0295(17) Uani 1 1 d . . . . .
C43 C 0.6209(10) 0.8085(2) 0.8330(8) 0.0306(18) Uani 1 1 d . . . . .
C44 C 0.6606(10) 0.7591(3) 0.9843(8) 0.0343(19) Uani 1 1 d . . . . .
H44 H 0.6406 0.7329 1.0077 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7592(11) 0.7830(3) 1.0752(8) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.8056 0.7733 1.1593 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7906(11) 0.8217(3) 1.0427(8) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.8572 0.8387 1.1044 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7231(10) 0.8344(3) 0.9203(8) 0.035(2) Uani 1 1 d . . . . .
H47 H 0.7443 0.8602 0.8944 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4416(10) 0.8991(3) 0.4486(8) 0.0325(19) Uani 1 1 d . . . . .
C49 C 0.3184(11) 0.9108(3) 0.3431(8) 0.037(2) Uani 1 1 d . . . . .
H49 H 0.2296 0.8943 0.3162 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3213(12) 0.9455(3) 0.2770(9) 0.041(2) Uani 1 1 d . . . . .
H50 H 0.2374 0.9523 0.2041 0.049 Uiso 1 1 calc R U . . .
C51 C 0.4494(10) 0.9703(3) 0.3189(8) 0.036(2) Uani 1 1 d . . . . .
C52 C 0.5715(12) 0.9601(3) 0.4214(10) 0.045(2) Uani 1 1 d . . . . .
H52 H 0.6586 0.9772 0.4486 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5695(11) 0.9250(3) 0.4859(9) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.6558 0.9182 0.5567 0.047 Uiso 1 1 calc R U . . .
C54 C 0.4555(12) 1.0074(3) 0.2386(10) 0.050(3) Uani 1 1 d . . . . .
H54A H 0.4796 0.9988 0.1609 0.059 Uiso 1 1 calc R U . . .
H54B H 0.3520 1.0199 0.2112 0.059 Uiso 1 1 calc R U . . .
C55 C 0.7104(13) 1.0371(3) 0.2796(10) 0.047(3) Uani 1 1 d . . . . .
C56 C 0.8860(14) 1.0035(4) 0.2052(11) 0.063(3) Uani 1 1 d . . . . .
H56 H 0.9161 0.9800 0.1713 0.075 Uiso 1 1 calc R U . . .
C57 C 0.9782(15) 1.0365(5) 0.2200(13) 0.073(4) Uani 1 1 d . . . . .
H57 H 1.0725 1.0356 0.2001 0.088 Uiso 1 1 calc R U . . .
C58 C 0.9306(18) 1.0706(5) 0.2643(12) 0.082(5) Uani 1 1 d . . . . .
H58 H 0.9928 1.0938 0.2747 0.099 Uiso 1 1 calc R U . . .
C59 C 0.7937(15) 1.0721(4) 0.2942(9) 0.056(3) Uani 1 1 d . . . . .
H59 H 0.7589 1.0959 0.3231 0.068 Uiso 1 1 calc R U . . .
C60 C 0.5349(14) 1.0569(3) 0.4061(10) 0.055(3) Uani 1 1 d . . . . .
C61 C 0.353(2) 1.0746(5) 0.5013(14) 0.082(4) Uani 1 1 d . . . . .
H61 H 0.2481 1.0753 0.4982 0.098 Uiso 1 1 calc R U . . .
C62 C 0.454(3) 1.0902(5) 0.6034(15) 0.094(5) Uani 1 1 d . . . . .
H62 H 0.4208 1.1003 0.6714 0.113 Uiso 1 1 calc R U . . .
C63 C 0.610(3) 1.0915(6) 0.6092(15) 0.109(6) Uani 1 1 d . . . . .
H63 H 0.6851 1.1035 0.6792 0.130 Uiso 1 1 calc R U . . .
C64 C 0.651(2) 1.0740(5) 0.5053(12) 0.088(5) Uani 1 1 d . . . . .
H64 H 0.7548 1.0742 0.5045 0.106 Uiso 1 1 calc R U . . .
N1 N 0.2772(8) 0.75116(19) 0.7932(6) 0.0288(15) Uani 1 1 d . . . . .
N2 N 0.4517(8) 0.6925(2) 0.8090(6) 0.0271(15) Uani 1 1 d . . . . .
N3 N 0.6214(8) 0.7146(2) 0.6817(6) 0.0282(15) Uani 1 1 d . . . . .
N4 N 0.5625(9) 0.4426(2) 1.1969(8) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.7959(12) 0.4132(4) 1.3129(10) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.7715 0.3938 1.2566 0.086 Uiso 1 1 calc R U . . .
N6 N 0.6235(10) 0.3845(3) 1.1010(10) 0.055(2) Uani 1 1 d . . . . .
N7 N 0.3013(8) 0.7269(2) 0.5568(7) 0.0333(16) Uani 1 1 d . . . . .
N8 N 0.4468(8) 0.7893(2) 0.6397(7) 0.0310(16) Uani 1 1 d . . . . .
N9 N 0.5922(8) 0.7711(2) 0.8648(6) 0.0287(15) Uani 1 1 d . . . . .
N10 N 0.5673(10) 1.0369(3) 0.3038(8) 0.047(2) Uani 1 1 d . . . . .
N11 N 0.3839(13) 1.0578(3) 0.4010(10) 0.069(3) Uani 1 1 d . . . . .
N12 N 0.7538(11) 1.0030(3) 0.2368(9) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.8805(11) 0.6263(3) 0.1644(9) 0.076(3) Uani 1 1 d . . . . .
O2 O 0.9274(10) 0.6061(3) -0.0233(8) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.8861(9) 0.6737(2) 0.0152(9) 0.066(2) Uani 1 1 d . . . . .
O4 O 1.1151(8) 0.6430(2) 0.1309(7) 0.0524(18) Uani 1 1 d . . . . .
O5 O 0.8766(18) 0.9310(6) 0.7962(19) 0.086(3) Uani 0.6 1 d . . P A 1
O6 O 0.9249(18) 0.9264(6) 1.0139(18) 0.086(3) Uani 0.6 1 d . . P A 1
O7 O 1.056(2) 0.8811(6) 0.9183(18) 0.086(3) Uani 0.6 1 d . . P A 1
O5A O 1.025(3) 0.8867(10) 0.852(3) 0.086(3) Uani 0.4 1 d . . P A 2
O6A O 1.003(3) 0.9084(8) 1.043(3) 0.086(3) Uani 0.4 1 d . . P A 2
O7A O 0.827(3) 0.9172(9) 0.843(3) 0.086(3) Uani 0.4 1 d . . P A 2
O8 O 1.1274(11) 0.9473(3) 0.9304(10) 0.079(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9528(3) 0.63691(8) 0.0711(2) 0.0471(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9954(3) 0.92284(11) 0.9170(4) 0.0703(9) Uani 1 1 d . . . . .
Fe1 Fe 0.44860(13) 0.74086(3) 0.72364(11) 0.0277(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8318(16) 0.8204(4) 0.4322(12) 0.0779(10) Uani 0.5 1 d D . P B 1
O9 O 0.864(2) 0.8516(4) 0.3578(14) 0.0779(10) Uani 0.5 1 d D . P B 1
O10 O 0.839(2) 0.8341(5) 0.5535(14) 0.0779(10) Uani 0.5 1 d D . P B 1
O11 O 0.922(2) 0.7869(4) 0.4305(15) 0.0779(10) Uani 0.5 1 d D . P B 1
O12 O 0.6726(18) 0.8086(5) 0.3687(14) 0.0779(10) Uani 0.5 1 d D . P B 1
P1 P 0.852(2) 0.8216(5) 0.4389(14) 0.0779(10) Uani 0.5 1 d . . P C 2
F2 F 0.751(2) 0.7884(5) 0.3647(13) 0.0779(10) Uani 0.5 1 d . . P C 2
F3 F 0.939(2) 0.7837(5) 0.5003(14) 0.0779(10) Uani 0.5 1 d . . P C 2
F4 F 0.822(2) 0.8209(5) 0.5758(13) 0.0779(10) Uani 0.5 1 d . . P C 2
F1 F 1.039(2) 0.8394(4) 0.5374(13) 0.0779(10) Uani 0.5 1 d . . P C 2
F5 F 0.942(2) 0.8266(4) 0.3384(12) 0.0779(10) Uani 0.5 1 d . . P C 2
F6 F 0.808(2) 0.8668(4) 0.4153(13) 0.0779(10) Uani 0.5 1 d . . P C 2
O1M O 0.485(3) 0.7102(7) 0.262(2) 0.094(6) Uiso 0.5 1 d . . P D 1
H1M H 0.4270 0.6926 0.2180 0.141 Uiso 0.5 1 d R U P D 1
C1M C 0.452(3) 0.7492(9) 0.197(3) 0.080(8) Uiso 0.5 1 d . . P D 1
H1M1 H 0.4440 0.7696 0.2586 0.120 Uiso 0.5 1 d R U P D 1
H1M2 H 0.3532 0.7473 0.1290 0.120 Uiso 0.5 1 d R U P D 1
H1M3 H 0.5335 0.7565 0.1608 0.120 Uiso 0.5 1 d R U P D 1
C2M C 0.633(3) 0.6908(7) 0.2699(18) 0.049(5) Uiso 0.5 1 d D . P E 2
H2M1 H 0.6860 0.6694 0.3271 0.073 Uiso 0.5 1 calc R U P E 2
H2M2 H 0.5230 0.6905 0.2627 0.073 Uiso 0.5 1 calc R U P E 2
H2M3 H 0.6778 0.7165 0.3044 0.073 Uiso 0.5 1 calc R U P E 2
O2M O 0.650(4) 0.6851(11) 0.148(2) 0.145(11) Uiso 0.5 1 d D . P E 2
H2M H 0.7415 0.6905 0.1512 0.217 Uiso 0.5 1 calc R U P E 2
O1W O -0.032(2) 0.5903(5) 0.3975(16) 0.070(5) Uiso 0.5 1 d . . P F 1
O3M O 0.019(3) 0.5338(7) 0.275(2) 0.094(6) Uiso 0.5 1 d . . P G 2
H3M H 0.1119 0.5400 0.2910 0.140 Uiso 0.5 1 d R U P G 2
C3M C -0.041(3) 0.5516(8) 0.363(3) 0.069(7) Uiso 0.5 1 d . . P G 2
H3M1 H -0.0092 0.5362 0.4418 0.103 Uiso 0.5 1 d R U P G 2
H3M2 H -0.1536 0.5523 0.3291 0.103 Uiso 0.5 1 d R U P G 2
H3M3 H -0.0006 0.5788 0.3796 0.103 Uiso 0.5 1 d R U P G 2
O2W O 0.153(3) 0.8250(9) 0.144(3) 0.123(8) Uiso 0.5 1 d . . P H 3


_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 N1 1.330(10) . ?
C1 C2 1.384(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.367(11) . ?
C5 C6 1.476(12) . ?
C6 C7 1.368(12) . ?
C6 N2 1.370(10) . ?
C7 C8 1.409(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(12) . ?
C8 C16 1.483(12) . ?
C9 C10 1.400(11) . ?
C9 H9 0.9500 . ?
C10 N2 1.339(10) . ?
C10 C11 1.459(11) . ?
C11 N3 1.347(11) . ?
C11 C12 1.396(12) . ?
C12 C13 1.368(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(12) . ?
C14 H14 0.9500 . ?
C15 N3 1.345(11) . ?
C15 H15 0.9500 . ?
C16 C21 1.373(13) . ?
C16 C17 1.406(12) . ?
C17 C18 1.387(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.347(14) . ?
C19 C22 1.511(13) . ?
C20 C21 1.393(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N4 1.464(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.336(16) . ?
C23 C27 1.373(17) . ?
C23 N4 1.377(13) . ?
C24 N5 1.340(16) . ?
C24 C25 1.34(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N6 1.345(14) . ?
C28 C32 1.375(14) . ?
C28 N4 1.438(14) . ?
C29 N6 1.334(16) . ?
C29 C30 1.415(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.357(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.413(18) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N7 1.331(11) . ?
C33 C34 1.398(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(12) . ?
C36 H36 0.9500 . ?
C37 N7 1.371(11) . ?
C37 C38 1.442(12) . ?
C38 N8 1.359(11) . ?
C38 C39 1.386(11) . ?
C39 C40 1.383(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.436(13) . ?
C40 C48 1.463(12) . ?
C41 C42 1.376(12) . ?
C41 H41 0.9500 . ?
C42 N8 1.345(11) . ?
C42 C43 1.466(12) . ?
C43 N9 1.350(11) . ?
C43 C47 1.415(12) . ?
C44 N9 1.335(11) . ?
C44 C45 1.379(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.401(13) . ?
C48 C53 1.411(13) . ?
C49 C50 1.378(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(14) . ?
C51 C54 1.539(13) . ?
C52 C53 1.379(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 N10 1.445(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N12 1.344(14) . ?
C55 C59 1.383(15) . ?
C55 N10 1.409(14) . ?
C56 N12 1.352(15) . ?
C56 C57 1.37(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 N11 1.359(16) . ?
C60 C64 1.389(17) . ?
C60 N10 1.420(16) . ?
C61 C62 1.32(2) . ?
C61 N11 1.344(18) . ?
C61 H61 0.9500 . ?
C62 C63 1.40(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.44(2) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
N1 Fe1 1.970(7) . ?
N2 Fe1 1.874(7) . ?
N3 Fe1 1.980(7) . ?
N5 H5 0.8800 . ?
N7 Fe1 1.970(7) . ?
N8 Fe1 1.872(7) . ?
N9 Fe1 1.978(7) . ?
O1 Cl1 1.426(8) . ?
O2 Cl1 1.435(8) . ?
O3 Cl1 1.431(8) . ?
O4 Cl1 1.436(7) . ?
O5 Cl2 1.460(19) . ?
O6 Cl2 1.411(18) . ?
O7 Cl2 1.51(2) . ?
O5A Cl2 1.48(3) . ?
O6A Cl2 1.45(3) . ?
O7A Cl2 1.51(2) . ?
O8 Cl2 1.427(9) . ?
Cl3 O11 1.396(13) . ?
Cl3 O10 1.397(13) . ?
Cl3 O9 1.416(13) . ?
Cl3 O12 1.457(13) . ?
P1 F2 1.52(2) . ?
P1 F3 1.54(2) . ?
P1 F6 1.57(2) . ?
P1 F5 1.58(2) . ?
P1 F4 1.61(2) . ?
P1 F1 1.82(2) . ?
O1M C1M 1.48(4) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
C2M O2M 1.410(13) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2M H2M 0.8400 . ?
O3M C3M 1.38(3) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 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
N1 C1 C2 123.3(9) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.1(9) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 N1 122.9(8) . . ?
C4 C5 C6 124.1(8) . . ?
N1 C5 C6 113.0(7) . . ?
C7 C6 N2 120.3(7) . . ?
C7 C6 C5 128.5(8) . . ?
N2 C6 C5 111.2(7) . . ?
C6 C7 C8 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 117.7(8) . . ?
C7 C8 C16 120.6(7) . . ?
C9 C8 C16 121.7(8) . . ?
C10 C9 C8 119.2(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 121.1(7) . . ?
N2 C10 C11 111.3(7) . . ?
C9 C10 C11 127.6(7) . . ?
N3 C11 C12 120.9(8) . . ?
N3 C11 C10 114.2(7) . . ?
C12 C11 C10 124.8(8) . . ?
C13 C12 C11 119.1(9) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 117.6(9) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N3 C15 C14 122.9(8) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C16 C17 117.9(8) . . ?
C21 C16 C8 120.7(8) . . ?
C17 C16 C8 121.4(8) . . ?
C18 C17 C16 120.6(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.0(8) . . ?
C20 C19 C22 117.9(9) . . ?
C18 C19 C22 124.1(9) . . ?
C19 C20 C21 122.8(9) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C20 120.1(9) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N4 C22 C19 114.3(9) . . ?
N4 C22 H22A 108.7 . . ?
C19 C22 H22A 108.7 . . ?
N4 C22 H22B 108.7 . . ?
C19 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N5 C23 C27 118.7(11) . . ?
N5 C23 N4 119.0(11) . . ?
C27 C23 N4 122.4(12) . . ?
N5 C24 C25 117.1(18) . . ?
N5 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C24 C25 C26 121.5(16) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118.7(16) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C23 C27 C26 118.8(15) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N6 C28 C32 123.5(11) . . ?
N6 C28 N4 116.6(8) . . ?
C32 C28 N4 119.9(10) . . ?
N6 C29 C30 123.0(12) . . ?
N6 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 117.2(13) . . ?
C31 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
C30 C31 C32 121.1(11) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C28 C32 C31 117.1(11) . . ?
C28 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
N7 C33 C34 123.1(9) . . ?
N7 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 117.9(9) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C36 C35 C34 120.3(9) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.8(9) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N7 C37 C36 120.1(8) . . ?
N7 C37 C38 114.4(7) . . ?
C36 C37 C38 125.6(8) . . ?
N8 C38 C39 120.6(8) . . ?
N8 C38 C37 111.3(7) . . ?
C39 C38 C37 128.0(7) . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 117.5(8) . . ?
C39 C40 C48 122.5(8) . . ?
C41 C40 C48 119.9(8) . . ?
C42 C41 C40 119.7(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N8 C42 C41 120.8(8) . . ?
N8 C42 C43 111.2(7) . . ?
C41 C42 C43 128.0(8) . . ?
N9 C43 C47 122.5(8) . . ?
N9 C43 C42 114.0(7) . . ?
C47 C43 C42 123.5(8) . . ?
N9 C44 C45 122.7(8) . . ?
N9 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 118.5(9) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C43 118.6(8) . . ?
C46 C47 H47 120.7 . . ?
C43 C47 H47 120.7 . . ?
C49 C48 C53 116.5(8) . . ?
C49 C48 C40 121.2(8) . . ?
C53 C48 C40 122.2(8) . . ?
C50 C49 C48 122.4(9) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 118.8(9) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C52 C51 C50 120.6(8) . . ?
C52 C51 C54 121.1(8) . . ?
C50 C51 C54 118.0(8) . . ?
C51 C52 C53 120.4(9) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 121.3(9) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
N10 C54 C51 114.5(8) . . ?
N10 C54 H54A 108.6 . . ?
C51 C54 H54A 108.6 . . ?
N10 C54 H54B 108.6 . . ?
C51 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
N12 C55 C59 123.8(12) . . ?
N12 C55 N10 116.8(9) . . ?
C59 C55 N10 119.2(11) . . ?
N12 C56 C57 122.9(14) . . ?
N12 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C58 C57 C56 118.0(13) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C57 C58 C59 121.5(12) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C55 C59 C58 116.3(13) . . ?
C55 C59 H59 121.9 . . ?
C58 C59 H59 121.9 . . ?
N11 C60 C64 122.5(13) . . ?
N11 C60 N10 115.6(10) . . ?
C64 C60 N10 121.9(12) . . ?
C62 C61 N11 127.2(17) . . ?
C62 C61 H61 116.4 . . ?
N11 C61 H61 116.4 . . ?
C61 C62 C63 118.4(18) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C62 C63 C64 117.4(17) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 H63 121.3 . . ?
C60 C64 C63 118.4(17) . . ?
C60 C64 H64 120.8 . . ?
C63 C64 H64 120.8 . . ?
C1 N1 C5 116.8(7) . . ?
C1 N1 Fe1 128.0(6) . . ?
C5 N1 Fe1 115.2(5) . . ?
C10 N2 C6 121.0(7) . . ?
C10 N2 Fe1 119.7(5) . . ?
C6 N2 Fe1 119.4(5) . . ?
C15 N3 C11 119.1(7) . . ?
C15 N3 Fe1 127.0(6) . . ?
C11 N3 Fe1 113.9(5) . . ?
C23 N4 C28 124.8(9) . . ?
C23 N4 C22 119.3(10) . . ?
C28 N4 C22 115.8(8) . . ?
C23 N5 C24 125.1(14) . . ?
C23 N5 H5 117.4 . . ?
C24 N5 H5 117.4 . . ?
C29 N6 C28 118.1(10) . . ?
C33 N7 C37 118.7(8) . . ?
C33 N7 Fe1 127.6(6) . . ?
C37 N7 Fe1 113.7(6) . . ?
C42 N8 C38 120.9(7) . . ?
C42 N8 Fe1 119.6(6) . . ?
C38 N8 Fe1 119.4(6) . . ?
C44 N9 C43 118.0(8) . . ?
C44 N9 Fe1 127.9(6) . . ?
C43 N9 Fe1 114.1(5) . . ?
C55 N10 C60 125.4(9) . . ?
C55 N10 C54 117.4(9) . . ?
C60 N10 C54 115.7(9) . . ?
C61 N11 C60 116.0(13) . . ?
C55 N12 C56 117.4(11) . . ?
O1 Cl1 O3 107.4(6) . . ?
O1 Cl1 O2 109.6(5) . . ?
O3 Cl1 O2 111.0(5) . . ?
O1 Cl1 O4 110.1(5) . . ?
O3 Cl1 O4 108.3(5) . . ?
O2 Cl1 O4 110.4(5) . . ?
O6 Cl2 O8 116.0(8) . . ?
O8 Cl2 O6A 107.6(11) . . ?
O6 Cl2 O5 107.0(10) . . ?
O8 Cl2 O5 110.5(9) . . ?
O8 Cl2 O5A 104.4(12) . . ?
O6A Cl2 O5A 103.1(16) . . ?
O6 Cl2 O7 108.7(11) . . ?
O8 Cl2 O7 104.1(8) . . ?
O5 Cl2 O7 110.4(10) . . ?
O8 Cl2 O7A 144.3(13) . . ?
O6A Cl2 O7A 102.3(16) . . ?
O5A Cl2 O7A 86.9(15) . . ?
N8 Fe1 N2 179.5(4) . . ?
N8 Fe1 N7 81.2(3) . . ?
N2 Fe1 N7 99.3(3) . . ?
N8 Fe1 N1 98.7(3) . . ?
N2 Fe1 N1 81.3(3) . . ?
N7 Fe1 N1 90.7(3) . . ?
N8 Fe1 N9 81.0(3) . . ?
N2 Fe1 N9 98.5(3) . . ?
N7 Fe1 N9 162.1(3) . . ?
N1 Fe1 N9 90.8(3) . . ?
N8 Fe1 N3 99.2(3) . . ?
N2 Fe1 N3 80.8(3) . . ?
N7 Fe1 N3 92.2(3) . . ?
N1 Fe1 N3 162.1(3) . . ?
N9 Fe1 N3 91.9(3) . . ?
O11 Cl3 O10 115.2(8) . . ?
O11 Cl3 O9 111.4(8) . . ?
O10 Cl3 O9 110.6(8) . . ?
O11 Cl3 O12 106.1(8) . . ?
O10 Cl3 O12 107.1(8) . . ?
O9 Cl3 O12 105.9(8) . . ?
F2 P1 F3 77.0(12) . . ?
F2 P1 F6 122.8(14) . . ?
F3 P1 F6 160.1(15) . . ?
F2 P1 F5 93.5(12) . . ?
F3 P1 F5 95.0(12) . . ?
F6 P1 F5 86.5(11) . . ?
F2 P1 F4 104.2(13) . . ?
F3 P1 F4 78.0(11) . . ?
F6 P1 F4 93.5(11) . . ?
F5 P1 F4 158.8(15) . . ?
F2 P1 F1 150.1(14) . . ?
F3 P1 F1 75.4(11) . . ?
F6 P1 F1 85.5(11) . . ?
F5 P1 F1 77.7(11) . . ?
F4 P1 F1 81.1(10) . . ?
C1M O1M H1M 110.5 . . ?
O1M C1M H1M1 109.8 . . ?
O1M C1M H1M2 108.4 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 110.2 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
C3M O3M H3M 109.7 . . ?
O3M C3M H3M1 108.9 . . ?
O3M C3M H3M2 109.9 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.7 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 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
N1 C1 C2 C3 -2.1(15) . . . . ?
C1 C2 C3 C4 1.0(16) . . . . ?
C2 C3 C4 C5 -0.2(16) . . . . ?
C3 C4 C5 N1 0.4(14) . . . . ?
C3 C4 C5 C6 -177.9(9) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
N1 C5 C6 C7 -179.6(8) . . . . ?
C4 C5 C6 N2 178.4(8) . . . . ?
N1 C5 C6 N2 0.0(10) . . . . ?
N2 C6 C7 C8 -1.6(12) . . . . ?
C5 C6 C7 C8 178.0(8) . . . . ?
C6 C7 C8 C9 0.4(12) . . . . ?
C6 C7 C8 C16 -179.8(8) . . . . ?
C7 C8 C9 C10 1.3(12) . . . . ?
C16 C8 C9 C10 -178.5(8) . . . . ?
C8 C9 C10 N2 -1.9(12) . . . . ?
C8 C9 C10 C11 178.2(8) . . . . ?
N2 C10 C11 N3 1.5(10) . . . . ?
C9 C10 C11 N3 -178.5(8) . . . . ?
N2 C10 C11 C12 -178.5(8) . . . . ?
C9 C10 C11 C12 1.4(14) . . . . ?
N3 C11 C12 C13 2.0(14) . . . . ?
C10 C11 C12 C13 -178.0(9) . . . . ?
C11 C12 C13 C14 0.4(16) . . . . ?
C12 C13 C14 C15 -1.8(17) . . . . ?
C13 C14 C15 N3 1.1(15) . . . . ?
C7 C8 C16 C21 24.8(12) . . . . ?
C9 C8 C16 C21 -155.5(8) . . . . ?
C7 C8 C16 C17 -156.2(8) . . . . ?
C9 C8 C16 C17 23.6(12) . . . . ?
C21 C16 C17 C18 2.8(12) . . . . ?
C8 C16 C17 C18 -176.3(8) . . . . ?
C16 C17 C18 C19 -1.9(14) . . . . ?
C17 C18 C19 C20 0.2(15) . . . . ?
C17 C18 C19 C22 178.9(9) . . . . ?
C18 C19 C20 C21 0.5(15) . . . . ?
C22 C19 C20 C21 -178.3(9) . . . . ?
C17 C16 C21 C20 -2.0(12) . . . . ?
C8 C16 C21 C20 177.1(8) . . . . ?
C19 C20 C21 C16 0.4(14) . . . . ?
C20 C19 C22 N4 165.4(9) . . . . ?
C18 C19 C22 N4 -13.3(15) . . . . ?
N5 C24 C25 C26 -1(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
N5 C23 C27 C26 2.4(17) . . . . ?
N4 C23 C27 C26 -178.2(11) . . . . ?
C25 C26 C27 C23 0(2) . . . . ?
N6 C29 C30 C31 1.2(19) . . . . ?
C29 C30 C31 C32 0.4(18) . . . . ?
N6 C28 C32 C31 -1.1(15) . . . . ?
N4 C28 C32 C31 -179.6(9) . . . . ?
C30 C31 C32 C28 -0.5(17) . . . . ?
N7 C33 C34 C35 -0.2(15) . . . . ?
C33 C34 C35 C36 -0.6(16) . . . . ?
C34 C35 C36 C37 1.4(16) . . . . ?
C35 C36 C37 N7 -1.6(14) . . . . ?
C35 C36 C37 C38 179.6(9) . . . . ?
N7 C37 C38 N8 0.1(10) . . . . ?
C36 C37 C38 N8 179.0(8) . . . . ?
N7 C37 C38 C39 177.9(8) . . . . ?
C36 C37 C38 C39 -3.2(14) . . . . ?
N8 C38 C39 C40 -2.1(12) . . . . ?
C37 C38 C39 C40 -179.7(8) . . . . ?
C38 C39 C40 C41 1.9(12) . . . . ?
C38 C39 C40 C48 178.8(8) . . . . ?
C39 C40 C41 C42 -1.5(12) . . . . ?
C48 C40 C41 C42 -178.5(8) . . . . ?
C40 C41 C42 N8 1.2(12) . . . . ?
C40 C41 C42 C43 -177.3(8) . . . . ?
N8 C42 C43 N9 -0.8(10) . . . . ?
C41 C42 C43 N9 177.9(8) . . . . ?
N8 C42 C43 C47 -179.9(8) . . . . ?
C41 C42 C43 C47 -1.3(14) . . . . ?
N9 C44 C45 C46 -0.1(13) . . . . ?
C44 C45 C46 C47 -0.8(13) . . . . ?
C45 C46 C47 C43 1.9(13) . . . . ?
N9 C43 C47 C46 -2.5(13) . . . . ?
C42 C43 C47 C46 176.6(8) . . . . ?
C39 C40 C48 C49 24.1(13) . . . . ?
C41 C40 C48 C49 -159.0(8) . . . . ?
C39 C40 C48 C53 -153.8(9) . . . . ?
C41 C40 C48 C53 23.1(13) . . . . ?
C53 C48 C49 C50 1.0(13) . . . . ?
C40 C48 C49 C50 -177.0(9) . . . . ?
C48 C49 C50 C51 -2.0(14) . . . . ?
C49 C50 C51 C52 1.7(14) . . . . ?
C49 C50 C51 C54 175.9(9) . . . . ?
C50 C51 C52 C53 -0.5(15) . . . . ?
C54 C51 C52 C53 -174.5(10) . . . . ?
C51 C52 C53 C48 -0.5(15) . . . . ?
C49 C48 C53 C52 0.2(14) . . . . ?
C40 C48 C53 C52 178.2(9) . . . . ?
C52 C51 C54 N10 -21.9(15) . . . . ?
C50 C51 C54 N10 164.0(9) . . . . ?
N12 C56 C57 C58 -2.5(19) . . . . ?
C56 C57 C58 C59 0.3(19) . . . . ?
N12 C55 C59 C58 -1.3(16) . . . . ?
N10 C55 C59 C58 -177.7(9) . . . . ?
C57 C58 C59 C55 1.4(17) . . . . ?
N11 C61 C62 C63 3(2) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
N11 C60 C64 C63 3(2) . . . . ?
N10 C60 C64 C63 -176.1(13) . . . . ?
C62 C63 C64 C60 0(2) . . . . ?
C2 C1 N1 C5 2.2(13) . . . . ?
C2 C1 N1 Fe1 -179.6(7) . . . . ?
C4 C5 N1 C1 -1.3(12) . . . . ?
C6 C5 N1 C1 177.1(7) . . . . ?
C4 C5 N1 Fe1 -179.8(7) . . . . ?
C6 C5 N1 Fe1 -1.3(9) . . . . ?
C9 C10 N2 C6 0.7(12) . . . . ?
C11 C10 N2 C6 -179.3(7) . . . . ?
C9 C10 N2 Fe1 -179.4(6) . . . . ?
C11 C10 N2 Fe1 0.5(9) . . . . ?
C7 C6 N2 C10 1.1(12) . . . . ?
C5 C6 N2 C10 -178.6(7) . . . . ?
C7 C6 N2 Fe1 -178.8(6) . . . . ?
C5 C6 N2 Fe1 1.5(9) . . . . ?
C14 C15 N3 C11 1.2(13) . . . . ?
C14 C15 N3 Fe1 -178.8(7) . . . . ?
C12 C11 N3 C15 -2.7(12) . . . . ?
C10 C11 N3 C15 177.2(7) . . . . ?
C12 C11 N3 Fe1 177.3(7) . . . . ?
C10 C11 N3 Fe1 -2.8(9) . . . . ?
N5 C23 N4 C28 -13.6(14) . . . . ?
C27 C23 N4 C28 167.1(9) . . . . ?
N5 C23 N4 C22 170.0(10) . . . . ?
C27 C23 N4 C22 -9.3(14) . . . . ?
N6 C28 N4 C23 22.2(13) . . . . ?
C32 C28 N4 C23 -159.1(9) . . . . ?
N6 C28 N4 C22 -161.3(8) . . . . ?
C32 C28 N4 C22 17.4(12) . . . . ?
C19 C22 N4 C23 89.6(11) . . . . ?
C19 C22 N4 C28 -87.1(11) . . . . ?
C27 C23 N5 C24 -4(2) . . . . ?
N4 C23 N5 C24 176.3(13) . . . . ?
C25 C24 N5 C23 4(2) . . . . ?
C30 C29 N6 C28 -2.6(17) . . . . ?
C32 C28 N6 C29 2.6(15) . . . . ?
N4 C28 N6 C29 -178.8(9) . . . . ?
C34 C33 N7 C37 0.0(14) . . . . ?
C34 C33 N7 Fe1 178.1(7) . . . . ?
C36 C37 N7 C33 0.9(12) . . . . ?
C38 C37 N7 C33 179.8(8) . . . . ?
C36 C37 N7 Fe1 -177.5(7) . . . . ?
C38 C37 N7 Fe1 1.4(9) . . . . ?
C41 C42 N8 C38 -1.3(12) . . . . ?
C43 C42 N8 C38 177.5(7) . . . . ?
C41 C42 N8 Fe1 -179.8(6) . . . . ?
C43 C42 N8 Fe1 -1.1(9) . . . . ?
C39 C38 N8 C42 1.7(12) . . . . ?
C37 C38 N8 C42 179.7(7) . . . . ?
C39 C38 N8 Fe1 -179.7(6) . . . . ?
C37 C38 N8 Fe1 -1.7(9) . . . . ?
C45 C44 N9 C43 -0.4(12) . . . . ?
C45 C44 N9 Fe1 -179.9(6) . . . . ?
C47 C43 N9 C44 1.7(12) . . . . ?
C42 C43 N9 C44 -177.5(7) . . . . ?
C47 C43 N9 Fe1 -178.7(7) . . . . ?
C42 C43 N9 Fe1 2.2(9) . . . . ?
N12 C55 N10 C60 142.4(10) . . . . ?
C59 C55 N10 C60 -40.9(14) . . . . ?
N12 C55 N10 C54 -22.8(12) . . . . ?
C59 C55 N10 C54 153.8(9) . . . . ?
N11 C60 N10 C55 170.4(9) . . . . ?
C64 C60 N10 C55 -10.1(17) . . . . ?
N11 C60 N10 C54 -24.1(13) . . . . ?
C64 C60 N10 C54 155.3(11) . . . . ?
C51 C54 N10 C55 98.6(11) . . . . ?
C51 C54 N10 C60 -68.1(12) . . . . ?
C62 C61 N11 C60 0(2) . . . . ?
C64 C60 N11 C61 -3.2(18) . . . . ?
N10 C60 N11 C61 176.2(11) . . . . ?
C59 C55 N12 C56 -0.7(15) . . . . ?
N10 C55 N12 C56 175.8(9) . . . . ?
C57 C56 N12 C55 2.7(17) . . . . ?
C42 N8 Fe1 N7 -179.4(7) . . . . ?
C38 N8 Fe1 N7 2.0(6) . . . . ?
C42 N8 Fe1 N1 91.2(6) . . . . ?
C38 N8 Fe1 N1 -87.3(6) . . . . ?
C42 N8 Fe1 N9 1.8(6) . . . . ?
C38 N8 Fe1 N9 -176.8(6) . . . . ?
C42 N8 Fe1 N3 -88.7(6) . . . . ?
C38 N8 Fe1 N3 92.8(6) . . . . ?
C10 N2 Fe1 N7 89.1(6) . . . . ?
C6 N2 Fe1 N7 -91.0(6) . . . . ?
C10 N2 Fe1 N1 178.3(7) . . . . ?
C6 N2 Fe1 N1 -1.8(6) . . . . ?
C10 N2 Fe1 N9 -92.1(6) . . . . ?
C6 N2 Fe1 N9 87.8(6) . . . . ?
C10 N2 Fe1 N3 -1.6(6) . . . . ?
C6 N2 Fe1 N3 178.3(6) . . . . ?

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
N5 H5 N6 0.88 1.85 2.567(14) 137.0 .

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.091





_database_code_depnum_ccdc_archive 'CCDC 988033'
