# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_p212121_jim

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 Cl2 N2 O2'
_chemical_formula_weight         397.33

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.3776(17)
_cell_length_b                   13.897(3)
_cell_length_c                   16.716(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1946.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4878
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 Ratio of minimum to maximum apparent transmission:  0.670189
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16659
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4662
_reflns_number_gt                3897
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of 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. Hydrogen atoms were assigned
 ideal positions and refined isotropically as riding atoms.  Due to disorder
 of the two chloride substituents of the phenyl rings, parts were defined as
 60% occupancy on one phenyl ring and 40% occupancy on the other phenyl ring.
 Methyl groups were modeled at similar occupancies at those positions in the
 absence of a chloride atom.  Due to the disorder, DFIX commands were used on
 the methyl groups as well as the chlorides to optimize the structure.  
;

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(10)
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     254
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_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 0.7362(2) 0.89760(16) 0.80703(13) 0.0200(5) Uani 1 1 d . . .
H1A H 0.7245 0.8307 0.8265 0.024 Uiso 1 1 calc R . .
H1B H 0.8281 0.9268 0.8353 0.024 Uiso 1 1 calc R . .
C2 C 0.7704(2) 0.89574(15) 0.71928(13) 0.0180(5) Uani 1 1 d . . .
C3 C 0.9245(3) 0.90634(16) 0.69095(13) 0.0202(5) Uani 1 1 d . C .
H3 H 1.0081 0.9216 0.7272 0.024 Uiso 1 1 calc R . .
C4 C 0.9581(3) 0.89511(17) 0.61100(13) 0.0231(5) Uani 1 1 d D . .
C5 C 0.8364(3) 0.87303(16) 0.55775(13) 0.0214(5) Uani 1 1 d . B .
H5 H 0.8594 0.8654 0.5025 0.026 Uiso 1 1 calc R . .
C6 C 0.6820(3) 0.86214(15) 0.58519(12) 0.0186(5) Uani 1 1 d D . .
C7 C 0.6473(3) 0.87472(15) 0.66488(13) 0.0190(5) Uani 1 1 d . B .
C8 C 0.5366(3) 0.92594(16) 0.90759(12) 0.0203(5) Uani 1 1 d . . .
H8A H 0.4609 0.9753 0.9273 0.024 Uiso 1 1 calc R . .
H8B H 0.6292 0.9244 0.9443 0.024 Uiso 1 1 calc R . .
C9 C 0.4569(3) 0.83010(15) 0.90740(12) 0.0189(5) Uani 1 1 d . . .
C10 C 0.5206(3) 0.75419(16) 0.94999(12) 0.0208(5) Uani 1 1 d . A .
H10 H 0.6152 0.7637 0.9803 0.025 Uiso 1 1 calc R . .
C11 C 0.4492(3) 0.66468(16) 0.94930(12) 0.0221(5) Uani 1 1 d D . .
C12 C 0.3132(3) 0.65120(17) 0.90396(13) 0.0230(5) Uani 1 1 d . A .
H12 H 0.2641 0.5896 0.9025 0.028 Uiso 1 1 calc R . .
C13 C 0.2482(3) 0.72550(17) 0.86118(13) 0.0215(5) Uani 1 1 d D . .
C14 C 0.3171(3) 0.81639(16) 0.86356(12) 0.0189(5) Uani 1 1 d . A .
C15 C 0.6179(3) 1.05475(17) 0.81645(14) 0.0227(5) Uani 1 1 d . . .
H15A H 0.6515 1.0671 0.7606 0.027 Uiso 1 1 calc R . .
H15B H 0.7059 1.0752 0.8521 0.027 Uiso 1 1 calc R . .
C16 C 0.4711(3) 1.11465(16) 0.83469(13) 0.0231(5) Uani 1 1 d . . .
H16A H 0.4608 1.1217 0.8934 0.028 Uiso 1 1 calc R . .
H16B H 0.4856 1.1797 0.8117 0.028 Uiso 1 1 calc R . .
C17 C 0.3169(3) 1.08496(18) 0.71631(14) 0.0281(6) Uani 1 1 d . . .
H17A H 0.2172 1.0572 0.6962 0.042 Uiso 1 1 calc R . .
H17B H 0.4078 1.0521 0.6915 0.042 Uiso 1 1 calc R . .
H17C H 0.3206 1.1536 0.7030 0.042 Uiso 1 1 calc R . .
C18 C 0.1855(3) 1.11777(18) 0.84057(14) 0.0281(6) Uani 1 1 d . . .
H18A H 0.1937 1.1117 0.8988 0.042 Uiso 1 1 calc R . .
H18B H 0.0882 1.0856 0.8220 0.042 Uiso 1 1 calc R . .
H18C H 0.1814 1.1860 0.8260 0.042 Uiso 1 1 calc R . .
C19 C 0.5263(7) 0.5870(3) 0.9956(3) 0.0245(3) Uani 0.60 1 d PD A 1
H19A H 0.5847 0.6149 1.0408 0.037 Uiso 0.60 1 calc PR A 1
H19B H 0.6007 0.5519 0.9611 0.037 Uiso 0.60 1 calc PR A 1
H19C H 0.4446 0.5427 1.0157 0.037 Uiso 0.60 1 calc PR A 1
C20 C 0.1028(6) 0.7083(4) 0.8104(3) 0.0264(3) Uani 0.60 1 d PD A 1
H20A H 0.0774 0.6395 0.8102 0.040 Uiso 0.60 1 calc PR A 1
H20B H 0.1239 0.7299 0.7556 0.040 Uiso 0.60 1 calc PR A 1
H20C H 0.0124 0.7444 0.8324 0.040 Uiso 0.60 1 calc PR A 1
C21 C 0.5357(10) 0.8387(6) 0.5367(4) 0.0336(3) Uani 0.40 1 d PD B 2
H21A H 0.5034 0.7721 0.5471 0.050 Uiso 0.40 1 calc PR B 2
H21B H 0.5597 0.8464 0.4796 0.050 Uiso 0.40 1 calc PR B 2
H21C H 0.4488 0.8823 0.5517 0.050 Uiso 0.40 1 calc PR B 2
C22 C 1.1257(10) 0.9277(7) 0.5788(6) 0.0418(3) Uani 0.40 1 d PD C 2
H22A H 1.1591 0.8848 0.5354 0.063 Uiso 0.40 1 calc PR C 2
H22B H 1.2040 0.9249 0.6223 0.063 Uiso 0.40 1 calc PR C 2
H22C H 1.1185 0.9938 0.5586 0.063 Uiso 0.40 1 calc PR C 2
Cl1 Cl 0.5246(3) 0.57202(11) 1.00406(11) 0.0245(3) Uani 0.40 1 d PD A 2
Cl2 Cl 0.0744(2) 0.71115(15) 0.80799(13) 0.0264(3) Uani 0.40 1 d PD A 2
Cl3 Cl 0.53440(18) 0.82679(10) 0.52132(7) 0.0336(3) Uani 0.60 1 d PD B 1
Cl4 Cl 1.14388(16) 0.90270(10) 0.57633(9) 0.0418(3) Uani 0.60 1 d PD C 1
N1 N 0.5908(2) 0.95199(13) 0.82682(11) 0.0180(4) Uani 1 1 d . . .
N2 N 0.3244(2) 1.07308(14) 0.80314(10) 0.0209(4) Uani 1 1 d . . .
O1 O 0.49430(18) 0.86343(11) 0.68911(9) 0.0222(4) Uani 1 1 d . . .
H1 H 0.4883 0.8729 0.7386 0.033 Uiso 1 1 calc R B .
O2 O 0.24426(19) 0.88649(12) 0.82153(9) 0.0235(4) Uani 1 1 d . . .
H2 H 0.3048 0.9345 0.8184 0.035 Uiso 1 1 calc R A .


_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 1.471(3) . ?
C1 C2 1.495(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.406(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.388(3) . ?
C4 C22 1.570(8) . ?
C4 Cl4 1.664(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.375(3) . ?
C6 C21 1.506(8) . ?
C6 Cl3 1.706(3) . ?
C7 O1 1.353(3) . ?
C8 N1 1.470(3) . ?
C8 C9 1.490(3) . ?
C9 C10 1.380(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.380(3) . ?
C11 C12 1.381(3) . ?
C11 C19 1.478(5) . ?
C11 Cl1 1.701(3) . ?
C12 C13 1.369(3) . ?
C13 C14 1.389(3) . ?
C13 C20 1.503(5) . ?
C13 Cl2 1.718(3) . ?
C14 O2 1.347(3) . ?
C15 N1 1.456(3) . ?
C15 C16 1.516(3) . ?
C16 N2 1.457(3) . ?
C17 N2 1.462(3) . ?
C18 N2 1.459(3) . ?

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 112.85(17) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.87(19) . . ?
C7 C2 C1 119.85(19) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 C22 118.9(4) . . ?
C5 C4 C22 120.0(4) . . ?
C3 C4 Cl4 121.55(19) . . ?
C5 C4 Cl4 118.53(18) . . ?
C6 C5 C4 120.0(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 C21 112.2(4) . . ?
C5 C6 C21 127.4(4) . . ?
C7 C6 Cl3 119.30(18) . . ?
C5 C6 Cl3 120.19(17) . . ?
O1 C7 C6 118.42(19) . . ?
O1 C7 C2 121.70(19) . . ?
C6 C7 C2 119.8(2) . . ?
N1 C8 C9 110.90(17) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 C8 120.6(2) . . ?
C14 C9 C8 119.96(19) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 C19 117.7(3) . . ?
C12 C11 C19 123.3(3) . . ?
C10 C11 Cl1 121.11(19) . . ?
C12 C11 Cl1 119.92(19) . . ?
C13 C12 C11 120.8(2) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 C20 119.8(3) . . ?
C14 C13 C20 119.8(3) . . ?
C12 C13 Cl2 121.3(2) . . ?
C14 C13 Cl2 118.20(19) . . ?
O2 C14 C13 117.0(2) . . ?
O2 C14 C9 123.8(2) . . ?
C13 C14 C9 119.2(2) . . ?
N1 C15 C16 112.85(18) . . ?
N2 C16 C15 113.20(18) . . ?
C15 N1 C8 113.51(18) . . ?
C15 N1 C1 110.37(17) . . ?
C8 N1 C1 109.63(17) . . ?
C16 N2 C18 110.40(18) . . ?
C16 N2 C17 110.53(18) . . ?
C18 N2 C17 110.08(19) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 961571'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 Cl Fe N2 O2'
_chemical_formula_weight         529.94

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.477(4)
_cell_length_b                   17.017(6)
_cell_length_c                   14.198(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.999(6)
_cell_angle_gamma                90.00
_cell_volume                     2752.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4489
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measure'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
Ratio of minimum to maximum apparent transmission:  0.896795
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22950
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5984
_reflns_number_gt                4907
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0495P)²+0.7202P] 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         5984
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.74195(17) 0.24191(11) 0.18112(12) 0.0176(4) Uani 1 1 d . . .
C2 C 0.85975(17) 0.22441(11) 0.17255(14) 0.0224(4) Uani 1 1 d . . .
C3 C 0.94233(17) 0.28456(11) 0.18612(14) 0.0222(4) Uani 1 1 d . . .
H3 H 1.0222 0.2729 0.1806 0.027 Uiso 1 1 calc R . .
C4 C 0.91227(17) 0.36119(11) 0.20741(13) 0.0195(4) Uani 1 1 d . . .
C5 C 0.79493(16) 0.37725(11) 0.21487(12) 0.0182(4) Uani 1 1 d . . .
H5 H 0.7724 0.4293 0.2289 0.022 Uiso 1 1 calc R . .
C6 C 0.70975(16) 0.31868(10) 0.20225(12) 0.0161(4) Uani 1 1 d . . .
C7 C 0.8927(2) 0.14201(12) 0.14847(18) 0.0358(6) Uani 1 1 d . . .
H7A H 0.8575 0.1293 0.0839 0.054 Uiso 1 1 calc R . .
H7B H 0.8637 0.1052 0.1934 0.054 Uiso 1 1 calc R . .
H7C H 0.9783 0.1378 0.1525 0.054 Uiso 1 1 calc R . .
C8 C 1.00404(17) 0.42481(12) 0.22172(14) 0.0252(4) Uani 1 1 d . . .
H8A H 0.9975 0.4590 0.1658 0.038 Uiso 1 1 calc R . .
H8B H 1.0823 0.4009 0.2309 0.038 Uiso 1 1 calc R . .
H8C H 0.9921 0.4560 0.2778 0.038 Uiso 1 1 calc R . .
C9 C 0.58246(16) 0.33536(10) 0.20758(13) 0.0166(4) Uani 1 1 d . . .
H9A H 0.5737 0.3912 0.2251 0.020 Uiso 1 1 calc R . .
H9B H 0.5381 0.3274 0.1440 0.020 Uiso 1 1 calc R . .
C10 C 0.33592(16) 0.19771(10) 0.14731(12) 0.0157(4) Uani 1 1 d . . .
C11 C 0.26853(16) 0.17248(10) 0.06269(13) 0.0163(4) Uani 1 1 d . . .
C12 C 0.21199(16) 0.23126(11) 0.00517(13) 0.0178(4) Uani 1 1 d . . .
H12 H 0.1669 0.2156 -0.0523 0.021 Uiso 1 1 calc R . .
C13 C 0.21746(16) 0.31138(11) 0.02664(13) 0.0168(4) Uani 1 1 d . . .
C14 C 0.28037(16) 0.33315(10) 0.11276(13) 0.0166(4) Uani 1 1 d . . .
H14 H 0.2841 0.3870 0.1305 0.020 Uiso 1 1 calc R . .
C15 C 0.33803(15) 0.27726(11) 0.17336(12) 0.0159(4) Uani 1 1 d . . .
C16 C 0.25909(16) 0.08540(10) 0.03463(13) 0.0177(4) Uani 1 1 d . . .
C17 C 0.37883(18) 0.05353(12) 0.01647(14) 0.0250(4) Uani 1 1 d . . .
H17A H 0.4076 0.0834 -0.0350 0.038 Uiso 1 1 calc R . .
H17B H 0.3713 -0.0020 -0.0015 0.038 Uiso 1 1 calc R . .
H17C H 0.4344 0.0587 0.0743 0.038 Uiso 1 1 calc R . .
C18 C 0.21351(18) 0.03703(11) 0.11416(14) 0.0243(4) Uani 1 1 d . . .
H18A H 0.2076 -0.0184 0.0954 0.036 Uiso 1 1 calc R . .
H18B H 0.1359 0.0564 0.1252 0.036 Uiso 1 1 calc R . .
H18C H 0.2680 0.0422 0.1726 0.036 Uiso 1 1 calc R . .
C19 C 0.1740(2) 0.07294(12) -0.05604(15) 0.0286(5) Uani 1 1 d . . .
H19A H 0.2029 0.1010 -0.1088 0.043 Uiso 1 1 calc R . .
H19B H 0.0963 0.0931 -0.0465 0.043 Uiso 1 1 calc R . .
H19C H 0.1683 0.0167 -0.0708 0.043 Uiso 1 1 calc R . .
C20 C 0.15331(16) 0.37059(11) -0.04292(13) 0.0179(4) Uani 1 1 d . . .
C21 C 0.19044(18) 0.35991(12) -0.14292(14) 0.0240(4) Uani 1 1 d . . .
H21A H 0.1481 0.3977 -0.1866 0.036 Uiso 1 1 calc R . .
H21B H 0.1717 0.3064 -0.1653 0.036 Uiso 1 1 calc R . .
H21C H 0.2751 0.3689 -0.1405 0.036 Uiso 1 1 calc R . .
C22 C 0.02044(17) 0.35736(12) -0.04902(15) 0.0235(4) Uani 1 1 d . . .
H22A H -0.0049 0.3648 0.0138 0.035 Uiso 1 1 calc R . .
H22B H 0.0016 0.3038 -0.0711 0.035 Uiso 1 1 calc R . .
H22C H -0.0203 0.3951 -0.0937 0.035 Uiso 1 1 calc R . .
C23 C 0.18080(18) 0.45539(11) -0.01149(14) 0.0236(4) Uani 1 1 d . . .
H23A H 0.1419 0.4917 -0.0589 0.035 Uiso 1 1 calc R . .
H23B H 0.2658 0.4639 -0.0054 0.035 Uiso 1 1 calc R . .
H23C H 0.1523 0.4648 0.0498 0.035 Uiso 1 1 calc R . .
C24 C 0.40110(16) 0.30058(11) 0.26843(13) 0.0169(4) Uani 1 1 d . . .
H24A H 0.3884 0.3573 0.2786 0.020 Uiso 1 1 calc R . .
H24B H 0.3668 0.2714 0.3187 0.020 Uiso 1 1 calc R . .
C25 C 0.58442(17) 0.30351(11) 0.37536(12) 0.0182(4) Uani 1 1 d . . .
H25A H 0.5515 0.3534 0.3966 0.022 Uiso 1 1 calc R . .
H25B H 0.6702 0.3103 0.3762 0.022 Uiso 1 1 calc R . .
C26 C 0.56017(17) 0.23790(11) 0.44187(12) 0.0182(4) Uani 1 1 d . . .
H26A H 0.6030 0.2479 0.5056 0.022 Uiso 1 1 calc R . .
H26B H 0.4752 0.2360 0.4479 0.022 Uiso 1 1 calc R . .
C27 C 0.54644(18) 0.09641(11) 0.45674(14) 0.0233(4) Uani 1 1 d . . .
H27A H 0.5788 0.0979 0.5238 0.035 Uiso 1 1 calc R . .
H27B H 0.5652 0.0458 0.4293 0.035 Uiso 1 1 calc R . .
H27C H 0.4610 0.1029 0.4511 0.035 Uiso 1 1 calc R . .
C28 C 0.72848(17) 0.15452(11) 0.42254(14) 0.0221(4) Uani 1 1 d . . .
H28A H 0.7542 0.1602 0.4906 0.033 Uiso 1 1 calc R . .
H28B H 0.7641 0.1960 0.3876 0.033 Uiso 1 1 calc R . .
H28C H 0.7528 0.1030 0.4009 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.60448(4) 0.02296(3) 0.25282(3) 0.02454(13) Uani 1 1 d . . .
Fe1 Fe 0.55644(2) 0.154221(15) 0.251314(18) 0.01517(9) Uani 1 1 d . . .
N1 N 0.53045(13) 0.28478(9) 0.27755(10) 0.0147(3) Uani 1 1 d . . .
N2 N 0.59833(13) 0.16105(9) 0.40502(11) 0.0165(3) Uani 1 1 d . . .
O1 O 0.65970(12) 0.18513(7) 0.16682(9) 0.0206(3) Uani 1 1 d . . .
O2 O 0.39846(11) 0.14626(7) 0.20606(9) 0.0168(3) 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 O1 1.349(2) . ?
C1 C6 1.400(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.391(3) . ?
C4 C8 1.507(3) . ?
C5 C6 1.392(3) . ?
C6 C9 1.499(3) . ?
C9 N1 1.493(2) . ?
C10 O2 1.353(2) . ?
C10 C15 1.403(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.535(2) . ?
C12 C13 1.397(3) . ?
C13 C14 1.392(3) . ?
C13 C20 1.535(3) . ?
C14 C15 1.394(3) . ?
C15 C24 1.505(2) . ?
C16 C17 1.528(3) . ?
C16 C19 1.533(3) . ?
C16 C18 1.539(3) . ?
C20 C23 1.532(3) . ?
C20 C22 1.533(3) . ?
C20 C21 1.542(3) . ?
C24 N1 1.499(2) . ?
C25 N1 1.485(2) . ?
C25 C26 1.510(3) . ?
C26 N2 1.494(2) . ?
C27 N2 1.487(2) . ?
C28 N2 1.488(2) . ?
Cl1 Fe1 2.3001(9) . ?
Fe1 O2 1.8533(14) . ?
Fe1 O1 1.8619(14) . ?
Fe1 N2 2.1799(17) . ?
Fe1 N1 2.2782(16) . ?

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 C1 C6 120.16(17) . . ?
O1 C1 C2 119.92(17) . . ?
C6 C1 C2 119.91(17) . . ?
C3 C2 C1 118.58(17) . . ?
C3 C2 C7 122.13(18) . . ?
C1 C2 C7 119.28(18) . . ?
C2 C3 C4 122.44(18) . . ?
C5 C4 C3 117.94(18) . . ?
C5 C4 C8 121.07(18) . . ?
C3 C4 C8 120.99(18) . . ?
C4 C5 C6 121.39(18) . . ?
C5 C6 C1 119.73(17) . . ?
C5 C6 C9 122.09(16) . . ?
C1 C6 C9 118.16(16) . . ?
N1 C9 C6 113.30(14) . . ?
O2 C10 C15 118.10(16) . . ?
O2 C10 C11 121.42(16) . . ?
C15 C10 C11 120.47(16) . . ?
C12 C11 C10 116.45(16) . . ?
C12 C11 C16 121.70(16) . . ?
C10 C11 C16 121.85(16) . . ?
C11 C12 C13 124.39(17) . . ?
C14 C13 C12 117.14(16) . . ?
C14 C13 C20 123.17(16) . . ?
C12 C13 C20 119.68(16) . . ?
C13 C14 C15 121.11(17) . . ?
C14 C15 C10 120.26(17) . . ?
C14 C15 C24 120.91(16) . . ?
C10 C15 C24 118.81(16) . . ?
C17 C16 C19 107.66(16) . . ?
C17 C16 C11 110.48(15) . . ?
C19 C16 C11 111.66(15) . . ?
C17 C16 C18 109.09(15) . . ?
C19 C16 C18 107.65(16) . . ?
C11 C16 C18 110.21(15) . . ?
C23 C20 C13 111.43(15) . . ?
C23 C20 C22 108.83(16) . . ?
C13 C20 C22 109.62(15) . . ?
C23 C20 C21 108.00(16) . . ?
C13 C20 C21 110.52(15) . . ?
C22 C20 C21 108.37(16) . . ?
N1 C24 C15 113.15(15) . . ?
N1 C25 C26 109.79(15) . . ?
N2 C26 C25 110.12(15) . . ?
O2 Fe1 O1 118.02(6) . . ?
O2 Fe1 N2 115.99(6) . . ?
O1 Fe1 N2 123.36(6) . . ?
O2 Fe1 N1 89.19(5) . . ?
O1 Fe1 N1 86.34(6) . . ?
N2 Fe1 N1 78.56(5) . . ?
O2 Fe1 Cl1 98.95(4) . . ?
O1 Fe1 Cl1 96.30(4) . . ?
N2 Fe1 Cl1 91.09(4) . . ?
N1 Fe1 Cl1 168.94(4) . . ?
C25 N1 C9 110.10(14) . . ?
C25 N1 C24 109.77(14) . . ?
C9 N1 C24 108.13(13) . . ?
C25 N1 Fe1 108.32(10) . . ?
C9 N1 Fe1 112.49(11) . . ?
C24 N1 Fe1 108.00(10) . . ?
C27 N2 C28 108.45(14) . . ?
C27 N2 C26 108.81(14) . . ?
C28 N2 C26 109.75(14) . . ?
C27 N2 Fe1 113.72(12) . . ?
C28 N2 Fe1 104.94(11) . . ?
C26 N2 Fe1 111.04(11) . . ?
C1 O1 Fe1 126.45(11) . . ?
C10 O2 Fe1 126.11(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 961572'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cl3 Fe N2 O2'
_chemical_formula_weight         570.77

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.359(15)
_cell_length_b                   16.93(2)
_cell_length_c                   14.284(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.78(2)
_cell_angle_gamma                90.00
_cell_volume                     2728(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2104
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.54

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 Ratio of minimum to maximum apparent transmission:  0.776900
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21398
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5926
_reflns_number_gt                4002
_reflns_threshold_expression     >2sigma(I)

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

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

_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)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5926
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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 0.1670(2) 0.19785(16) 0.35382(19) 0.0147(6) Uani 1 1 d . . .
C2 C 0.2342(2) 0.17199(16) 0.43773(19) 0.0158(6) Uani 1 1 d . . .
C3 C 0.2913(2) 0.23061(17) 0.49540(19) 0.0168(6) Uani 1 1 d . . .
H3 H 0.3364 0.2146 0.5525 0.020 Uiso 1 1 calc R . .
C4 C 0.2862(2) 0.31155(16) 0.47436(19) 0.0152(6) Uani 1 1 d . . .
C5 C 0.2232(2) 0.33372(16) 0.38837(19) 0.0151(6) Uani 1 1 d . . .
H5 H 0.2200 0.3879 0.3708 0.018 Uiso 1 1 calc R . .
C6 C 0.1649(2) 0.27775(16) 0.32771(18) 0.0136(6) Uani 1 1 d . . .
C7 C 0.2449(2) 0.08444(16) 0.46549(19) 0.0178(6) Uani 1 1 d . . .
C8 C 0.3326(3) 0.07196(18) 0.5552(2) 0.0296(8) Uani 1 1 d . . .
H8A H 0.4108 0.0920 0.5446 0.044 Uiso 1 1 calc R . .
H8B H 0.3383 0.0155 0.5700 0.044 Uiso 1 1 calc R . .
H8C H 0.3043 0.1004 0.6079 0.044 Uiso 1 1 calc R . .
C9 C 0.1246(2) 0.05235(18) 0.4848(2) 0.0242(7) Uani 1 1 d . . .
H9A H 0.0941 0.0842 0.5339 0.036 Uiso 1 1 calc R . .
H9B H 0.1335 -0.0026 0.5061 0.036 Uiso 1 1 calc R . .
H9C H 0.0691 0.0548 0.4270 0.036 Uiso 1 1 calc R . .
C10 C 0.2896(3) 0.03629(17) 0.3855(2) 0.0240(7) Uani 1 1 d . . .
H10A H 0.2312 0.0389 0.3294 0.036 Uiso 1 1 calc R . .
H10B H 0.3009 -0.0189 0.4054 0.036 Uiso 1 1 calc R . .
H10C H 0.3652 0.0581 0.3709 0.036 Uiso 1 1 calc R . .
C11 C 0.3513(2) 0.37085(16) 0.54431(19) 0.0164(6) Uani 1 1 d . . .
C12 C 0.4854(2) 0.35665(18) 0.5513(2) 0.0226(7) Uani 1 1 d . . .
H12A H 0.5131 0.3676 0.4902 0.034 Uiso 1 1 calc R . .
H12B H 0.5027 0.3016 0.5690 0.034 Uiso 1 1 calc R . .
H12C H 0.5260 0.3917 0.5993 0.034 Uiso 1 1 calc R . .
C13 C 0.3128(3) 0.36019(17) 0.64379(19) 0.0210(7) Uani 1 1 d . . .
H13A H 0.3556 0.3980 0.6873 0.031 Uiso 1 1 calc R . .
H13B H 0.3311 0.3063 0.6659 0.031 Uiso 1 1 calc R . .
H13C H 0.2274 0.3695 0.6412 0.031 Uiso 1 1 calc R . .
C14 C 0.3262(3) 0.45628(16) 0.5130(2) 0.0226(7) Uani 1 1 d . . .
H14A H 0.3683 0.4923 0.5591 0.034 Uiso 1 1 calc R . .
H14B H 0.2408 0.4665 0.5087 0.034 Uiso 1 1 calc R . .
H14C H 0.3535 0.4647 0.4512 0.034 Uiso 1 1 calc R . .
C15 C 0.1023(2) 0.30068(16) 0.23245(18) 0.0163(6) Uani 1 1 d . . .
H15A H 0.1151 0.3577 0.2221 0.020 Uiso 1 1 calc R . .
H15B H 0.1381 0.2712 0.1830 0.020 Uiso 1 1 calc R . .
C16 C -0.0812(2) 0.33533(16) 0.29217(19) 0.0159(6) Uani 1 1 d . . .
H16A H -0.0372 0.3267 0.3554 0.019 Uiso 1 1 calc R . .
H16B H -0.0716 0.3915 0.2753 0.019 Uiso 1 1 calc R . .
C17 C -0.2092(2) 0.31895(16) 0.29641(18) 0.0145(6) Uani 1 1 d . . .
C18 C -0.2936(2) 0.37919(17) 0.28610(19) 0.0172(6) Uani 1 1 d . . .
H18 H -0.2702 0.4317 0.2739 0.021 Uiso 1 1 calc R . .
C19 C -0.4113(2) 0.36236(17) 0.29362(19) 0.0179(6) Uani 1 1 d . . .
C20 C -0.4475(3) 0.28690(17) 0.3122(2) 0.0208(7) Uani 1 1 d . . .
H20 H -0.5285 0.2760 0.3176 0.025 Uiso 1 1 calc R . .
C21 C -0.3636(2) 0.22734(17) 0.32278(19) 0.0186(6) Uani 1 1 d . . .
C22 C -0.2438(2) 0.24187(17) 0.31552(18) 0.0167(6) Uani 1 1 d . . .
C23 C -0.2249(2) 0.15403(18) 0.0764(2) 0.0224(7) Uani 1 1 d . . .
H23A H -0.2505 0.1586 0.0087 0.034 Uiso 1 1 calc R . .
H23B H -0.2612 0.1963 0.1101 0.034 Uiso 1 1 calc R . .
H23C H -0.2493 0.1027 0.0991 0.034 Uiso 1 1 calc R . .
C24 C -0.0416(3) 0.09629(17) 0.0421(2) 0.0235(7) Uani 1 1 d . . .
H24A H -0.0615 0.0453 0.0685 0.035 Uiso 1 1 calc R . .
H24B H 0.0448 0.1025 0.0485 0.035 Uiso 1 1 calc R . .
H24C H -0.0731 0.0984 -0.0248 0.035 Uiso 1 1 calc R . .
C25 C -0.0819(2) 0.30405(16) 0.12419(18) 0.0171(6) Uani 1 1 d . . .
H25A H -0.0484 0.3543 0.1038 0.020 Uiso 1 1 calc R . .
H25B H -0.1686 0.3107 0.1228 0.020 Uiso 1 1 calc R . .
C26 C -0.0560(2) 0.23834(16) 0.05761(19) 0.0170(6) Uani 1 1 d . . .
H26A H -0.0986 0.2485 -0.0058 0.020 Uiso 1 1 calc R . .
H26B H 0.0300 0.2368 0.0520 0.020 Uiso 1 1 calc R . .
Cl1 Cl -0.09890(7) 0.02150(4) 0.24492(5) 0.02407(19) Uani 1 1 d . . .
Cl2 Cl -0.51564(6) 0.43811(4) 0.27933(5) 0.02327(18) Uani 1 1 d . . .
Cl3 Cl -0.40616(7) 0.13198(5) 0.34679(6) 0.0356(2) Uani 1 1 d . . .
Fe1 Fe -0.05352(3) 0.15317(2) 0.24705(3) 0.01522(12) Uani 1 1 d . . .
N1 N -0.02830(19) 0.28458(13) 0.22233(15) 0.0140(5) Uani 1 1 d . . .
N2 N -0.0944(2) 0.16092(13) 0.09362(15) 0.0165(5) Uani 1 1 d . . .
O1 O 0.10377(16) 0.14596(11) 0.29469(13) 0.0164(4) Uani 1 1 d . . .
O2 O -0.16320(16) 0.18368(11) 0.32846(13) 0.0190(5) 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 O1 1.363(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.536(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.398(4) . ?
C4 C11 1.543(4) . ?
C5 C6 1.397(4) . ?
C6 C15 1.509(4) . ?
C7 C9 1.526(4) . ?
C7 C10 1.537(4) . ?
C7 C8 1.541(4) . ?
C11 C14 1.531(4) . ?
C11 C12 1.533(4) . ?
C11 C13 1.546(4) . ?
C15 N1 1.499(4) . ?
C16 C17 1.489(4) . ?
C16 N1 1.495(3) . ?
C17 C18 1.395(4) . ?
C17 C22 1.399(4) . ?
C18 C19 1.384(4) . ?
C19 C20 1.377(4) . ?
C19 Cl2 1.742(3) . ?
C20 C21 1.384(4) . ?
C21 C22 1.398(4) . ?
C21 Cl3 1.731(4) . ?
C22 O2 1.343(3) . ?
C23 N2 1.477(4) . ?
C24 N2 1.485(4) . ?
C25 N1 1.498(4) . ?
C25 C26 1.515(4) . ?
C26 N2 1.492(4) . ?
Cl1 Fe1 2.288(3) . ?
Fe1 O1 1.839(3) . ?
Fe1 O2 1.875(2) . ?
Fe1 N2 2.190(4) . ?
Fe1 N1 2.276(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
O1 C1 C6 117.8(2) . . ?
O1 C1 C2 121.2(2) . . ?
C6 C1 C2 121.0(2) . . ?
C3 C2 C1 116.5(3) . . ?
C3 C2 C7 121.1(3) . . ?
C1 C2 C7 122.4(2) . . ?
C2 C3 C4 124.2(3) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C11 123.4(3) . . ?
C3 C4 C11 119.5(2) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C15 121.5(3) . . ?
C1 C6 C15 118.6(2) . . ?
C9 C7 C2 110.2(2) . . ?
C9 C7 C10 109.1(2) . . ?
C2 C7 C10 110.1(2) . . ?
C9 C7 C8 107.8(2) . . ?
C2 C7 C8 111.7(2) . . ?
C10 C7 C8 107.9(2) . . ?
C14 C11 C12 108.5(2) . . ?
C14 C11 C4 111.6(2) . . ?
C12 C11 C4 109.7(2) . . ?
C14 C11 C13 108.4(2) . . ?
C12 C11 C13 107.9(2) . . ?
C4 C11 C13 110.7(2) . . ?
N1 C15 C6 113.3(2) . . ?
C17 C16 N1 113.0(2) . . ?
C18 C17 C22 119.8(3) . . ?
C18 C17 C16 121.4(3) . . ?
C22 C17 C16 118.7(2) . . ?
C19 C18 C17 119.9(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 Cl2 119.4(2) . . ?
C18 C19 Cl2 119.3(2) . . ?
C19 C20 C21 118.6(3) . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 Cl3 119.7(2) . . ?
C22 C21 Cl3 118.4(2) . . ?
O2 C22 C21 120.9(3) . . ?
O2 C22 C17 120.5(3) . . ?
C21 C22 C17 118.5(3) . . ?
N1 C25 C26 109.8(2) . . ?
N2 C26 C25 110.0(2) . . ?
O1 Fe1 O2 118.46(12) . . ?
O1 Fe1 N2 117.15(9) . . ?
O2 Fe1 N2 121.76(11) . . ?
O1 Fe1 N1 89.29(8) . . ?
O2 Fe1 N1 86.09(9) . . ?
N2 Fe1 N1 78.58(8) . . ?
O1 Fe1 Cl1 98.50(7) . . ?
O2 Fe1 Cl1 96.41(8) . . ?
N2 Fe1 Cl1 91.39(6) . . ?
N1 Fe1 Cl1 169.37(6) . . ?
C16 N1 C25 110.3(2) . . ?
C16 N1 C15 107.6(2) . . ?
C25 N1 C15 109.8(2) . . ?
C16 N1 Fe1 112.98(17) . . ?
C25 N1 Fe1 108.41(16) . . ?
C15 N1 Fe1 107.71(15) . . ?
C23 N2 C24 108.4(2) . . ?
C23 N2 C26 109.9(2) . . ?
C24 N2 C26 108.9(2) . . ?
C23 N2 Fe1 104.59(16) . . ?
C24 N2 Fe1 113.67(18) . . ?
C26 N2 Fe1 111.19(16) . . ?
C1 O1 Fe1 127.16(17) . . ?
C22 O2 Fe1 127.53(17) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 961573'
#######################################################################
#
#                 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_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 Cl3 Fe N2 O2'
_chemical_formula_weight         486.61

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.471(6)
_cell_length_b                   24.118(16)
_cell_length_c                   12.526(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.195(13)
_cell_angle_gamma                90.00
_cell_volume                     2417(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    871
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      18.12

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 Ratio of minimum to maximum apparent transmission:  0.725654 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20152
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5257
_reflns_number_gt                2723
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Hydrogen atoms were assigned
 ideal positions and refined isotropically as riding atoms. The solvent
 methylene chloride (two molecules per unit cell) were modeled as a diffuse
 contribution to the reflection array without specific atom positions using
 the SQUEEZE program. 
;

_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)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5257
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_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 0.8593(5) 0.1499(2) 0.6479(4) 0.0281(11) Uani 1 1 d . . .
C2 C 0.8463(5) 0.0982(2) 0.6954(4) 0.0284(11) Uani 1 1 d . . .
C3 C 0.9799(5) 0.06251(19) 0.7341(4) 0.0310(11) Uani 1 1 d . . .
H3 H 0.9677 0.0279 0.7667 0.037 Uiso 1 1 calc R . .
C4 C 1.1308(5) 0.0778(2) 0.7247(4) 0.0318(12) Uani 1 1 d . . .
C5 C 1.1500(5) 0.1284(2) 0.6751(4) 0.0279(11) Uani 1 1 d . . .
H5 H 1.2548 0.1383 0.6682 0.033 Uiso 1 1 calc R . .
C6 C 1.0139(5) 0.16363(19) 0.6362(4) 0.0271(11) Uani 1 1 d . . .
C7 C 1.0229(5) 0.2151(2) 0.5725(4) 0.0303(11) Uani 1 1 d . . .
H7A H 0.9473 0.2110 0.4937 0.036 Uiso 1 1 calc R . .
H7B H 1.1381 0.2192 0.5704 0.036 Uiso 1 1 calc R . .
C8 C 1.0925(5) 0.27436(18) 0.7403(4) 0.0249(11) Uani 1 1 d . . .
H8A H 1.2091 0.2761 0.7398 0.030 Uiso 1 1 calc R . .
H8B H 1.0830 0.2418 0.7858 0.030 Uiso 1 1 calc R . .
C9 C 0.8923(5) 0.33454(18) 0.7963(4) 0.0252(10) Uani 1 1 d . . .
C10 C 0.8534(5) 0.38291(18) 0.8475(4) 0.0251(10) Uani 1 1 d . . .
C11 C 0.9799(6) 0.42060(19) 0.8954(4) 0.0299(11) Uani 1 1 d . . .
H11 H 0.9547 0.4531 0.9296 0.036 Uiso 1 1 calc R . .
C12 C 1.1425(6) 0.41282(18) 0.8955(4) 0.0287(11) Uani 1 1 d . . .
C13 C 1.1777(5) 0.36562(19) 0.8443(4) 0.0285(11) Uani 1 1 d . . .
H13 H 1.2880 0.3598 0.8430 0.034 Uiso 1 1 calc R . .
C14 C 1.0538(5) 0.32653(17) 0.7946(4) 0.0240(10) Uani 1 1 d . . .
C15 C 0.6752(5) 0.39085(18) 0.8493(4) 0.0290(11) Uani 1 1 d . . .
H15A H 0.6512 0.3629 0.8986 0.044 Uiso 1 1 calc R . .
H15B H 0.5960 0.3868 0.7726 0.044 Uiso 1 1 calc R . .
H15C H 0.6642 0.4279 0.8781 0.044 Uiso 1 1 calc R . .
C16 C 1.2813(5) 0.45467(18) 0.9533(4) 0.0334(12) Uani 1 1 d . . .
H16A H 1.3346 0.4442 1.0326 0.050 Uiso 1 1 calc R . .
H16B H 1.2328 0.4918 0.9493 0.050 Uiso 1 1 calc R . .
H16C H 1.3650 0.4547 0.9147 0.050 Uiso 1 1 calc R . .
C17 C 0.9899(5) 0.31562(19) 0.5509(4) 0.0292(11) Uani 1 1 d . . .
H17A H 1.0954 0.3133 0.5332 0.035 Uiso 1 1 calc R . .
H17B H 0.9912 0.3505 0.5928 0.035 Uiso 1 1 calc R . .
C18 C 0.8418(5) 0.3155(2) 0.4421(4) 0.0344(12) Uani 1 1 d . . .
H18A H 0.8438 0.3495 0.3982 0.041 Uiso 1 1 calc R . .
H18B H 0.8491 0.2831 0.3955 0.041 Uiso 1 1 calc R . .
C19 C 0.5464(6) 0.2945(2) 0.3641(4) 0.0378(13) Uani 1 1 d . . .
H19A H 0.4383 0.2960 0.3768 0.057 Uiso 1 1 calc R . .
H19B H 0.5688 0.2564 0.3461 0.057 Uiso 1 1 calc R . .
H19C H 0.5437 0.3189 0.3010 0.057 Uiso 1 1 calc R . .
C20 C 0.6379(6) 0.3697(2) 0.4996(4) 0.0403(13) Uani 1 1 d . . .
H20A H 0.7285 0.3835 0.5653 0.060 Uiso 1 1 calc R . .
H20B H 0.5342 0.3678 0.5181 0.060 Uiso 1 1 calc R . .
H20C H 0.6224 0.3950 0.4356 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.42601(15) 0.26348(6) 0.58079(11) 0.0424(4) Uani 1 1 d . . .
Cl2 Cl 0.65250(14) 0.07880(5) 0.70375(11) 0.0394(3) Uani 1 1 d . . .
Cl3 Cl 1.30450(15) 0.03413(5) 0.77480(12) 0.0431(4) Uani 1 1 d . . .
Fe1 Fe 0.70842(8) 0.26082(3) 0.61329(6) 0.0280(2) Uani 1 1 d . . .
N1 N 0.9764(4) 0.26727(14) 0.6216(3) 0.0245(9) Uani 1 1 d . . .
N2 N 0.6815(4) 0.31315(16) 0.4687(3) 0.0325(10) Uani 1 1 d . . .
O2 O 0.7267(3) 0.18330(12) 0.6098(3) 0.0297(8) Uani 1 1 d . . .
O1 O 0.7722(4) 0.29611(12) 0.7522(3) 0.0310(8) 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 O2 1.337(5) . ?
C1 C2 1.400(6) . ?
C1 C6 1.404(6) . ?
C2 C3 1.377(6) . ?
C2 Cl2 1.743(4) . ?
C3 C4 1.373(6) . ?
C4 C5 1.402(6) . ?
C4 Cl3 1.750(5) . ?
C5 C6 1.386(6) . ?
C6 C7 1.492(6) . ?
C7 N1 1.507(5) . ?
C8 N1 1.498(5) . ?
C8 C14 1.517(6) . ?
C9 O1 1.352(5) . ?
C9 C14 1.389(6) . ?
C9 C10 1.421(6) . ?
C10 C11 1.383(6) . ?
C10 C15 1.529(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.387(6) . ?
C12 C16 1.538(6) . ?
C13 C14 1.396(6) . ?
C17 N1 1.491(5) . ?
C17 C18 1.519(6) . ?
C18 N2 1.502(5) . ?
C19 N2 1.497(5) . ?
C20 N2 1.498(6) . ?
Cl1 Fe1 2.292(2) . ?
Fe1 O1 1.851(3) . ?
Fe1 O2 1.878(3) . ?
Fe1 N2 2.158(4) . ?
Fe1 N1 2.243(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
O2 C1 C2 120.9(4) . . ?
O2 C1 C6 121.6(4) . . ?
C2 C1 C6 117.4(4) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 Cl2 119.4(4) . . ?
C1 C2 Cl2 118.2(3) . . ?
C4 C3 C2 118.8(5) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 Cl3 120.3(4) . . ?
C5 C4 Cl3 118.4(3) . . ?
C6 C5 C4 119.0(4) . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 C7 121.1(4) . . ?
C1 C6 C7 117.7(4) . . ?
C6 C7 N1 114.3(4) . . ?
N1 C8 C14 111.8(3) . . ?
O1 C9 C14 120.7(4) . . ?
O1 C9 C10 119.5(4) . . ?
C14 C9 C10 119.8(4) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 C15 122.6(4) . . ?
C9 C10 C15 119.1(4) . . ?
C10 C11 C12 122.6(4) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C16 120.6(4) . . ?
C11 C12 C16 121.1(4) . . ?
C12 C13 C14 121.1(4) . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 C8 118.8(4) . . ?
C13 C14 C8 121.2(4) . . ?
N1 C17 C18 109.2(4) . . ?
N2 C18 C17 110.0(4) . . ?
O1 Fe1 O2 118.61(14) . . ?
O1 Fe1 N2 115.98(15) . . ?
O2 Fe1 N2 123.35(14) . . ?
O1 Fe1 N1 86.94(13) . . ?
O2 Fe1 N1 88.88(12) . . ?
N2 Fe1 N1 79.88(13) . . ?
O1 Fe1 Cl1 96.83(10) . . ?
O2 Fe1 Cl1 96.47(9) . . ?
N2 Fe1 Cl1 91.05(10) . . ?
N1 Fe1 Cl1 170.93(10) . . ?
C17 N1 C8 110.3(3) . . ?
C17 N1 C7 109.2(3) . . ?
C8 N1 C7 109.0(3) . . ?
C17 N1 Fe1 107.5(2) . . ?
C8 N1 Fe1 112.2(3) . . ?
C7 N1 Fe1 108.6(3) . . ?
C19 N2 C20 108.5(4) . . ?
C19 N2 C18 107.7(4) . . ?
C20 N2 C18 109.9(4) . . ?
C19 N2 Fe1 113.5(3) . . ?
C20 N2 Fe1 106.4(3) . . ?
C18 N2 Fe1 110.8(3) . . ?
C1 O2 Fe1 131.1(3) . . ?
C9 O1 Fe1 130.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.106

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 0.000 0.000 174.8 39.8
2 0.001 0.500 0.500 174.8 39.8
_platon_squeeze_details          
; ?
;
_database_code_depnum_ccdc_archive 'CCDC 961574'
