# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mn2196
_database_code_depnum_ccdc_archive 'CCDC 1561657'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 Mn N7 O2, 2(Cl O4)'
_chemical_formula_sum            'C30 H29 Cl2 Mn N7 O10'
_chemical_formula_weight         773.44

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3017(5)
_cell_length_b                   14.0136(7)
_cell_length_c                   14.6344(8)
_cell_angle_alpha                111.6887(7)
_cell_angle_beta                 103.5835(7)
_cell_angle_gamma                100.6113(7)
_cell_volume                     1643.62(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.5

_exptl_crystal_description       block
_exptl_crystal_colour            'red yellow dichroic'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.633
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            27824
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         31.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10848
_reflns_number_gt                10170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Apex2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Distance restraints were used for refinement of the methyl
O-H hydrogen atom and the water O-H and H...H distances.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.7991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0108(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10848
_refine_ls_number_parameters     511
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Mn1 Mn 0.35969(2) 0.29393(2) 0.15729(2) 0.01143(4) Uani 1 1 d . . . . .
O1 O 0.16574(10) 0.24137(7) 0.20175(8) 0.02180(17) Uani 1 1 d D . . . .
H1A H 0.102(2) 0.2740(15) 0.2146(16) 0.039(5) Uiso 1 1 d D . . . .
H1B H 0.160(3) 0.1943(16) 0.224(2) 0.066(8) Uiso 1 1 d D . . . .
O2 O 0.55540(9) 0.32247(7) 0.09865(6) 0.01727(15) Uani 1 1 d D . . . .
H2A H 0.6380(16) 0.3686(14) 0.1411(14) 0.044(6) Uiso 1 1 d D . . . .
C30 C 0.54382(16) 0.32309(12) -0.00001(10) 0.0271(2) Uani 1 1 d . . . . .
H30A H 0.5249 0.3899 0.0010 0.041 Uiso 1 1 calc R U . . .
H30B H 0.4578 0.2614 -0.0546 0.041 Uiso 1 1 calc R U . . .
H30C H 0.6408 0.3184 -0.0142 0.041 Uiso 1 1 calc R U . . .
N1 N 0.32466(10) 0.11004(7) 0.04636(7) 0.01429(15) Uani 1 1 d . . . . .
N2 N 0.48633(10) 0.21512(7) 0.25233(7) 0.01366(15) Uani 1 1 d . . . . .
N3 N 0.57304(11) 0.27632(7) 0.35475(7) 0.01508(16) Uani 1 1 d . . . . .
N4 N 0.53112(10) 0.41896(7) 0.31886(7) 0.01275(15) Uani 1 1 d . . . . .
N5 N 0.48947(10) 0.55449(7) 0.27066(7) 0.01426(15) Uani 1 1 d . . . . .
N6 N 0.38112(10) 0.47312(7) 0.18390(7) 0.01288(15) Uani 1 1 d . . . . .
N7 N 0.16819(10) 0.30146(7) 0.02619(7) 0.01377(15) Uani 1 1 d . . . . .
C1 C 0.25234(12) 0.05580(9) -0.05696(8) 0.01688(18) Uani 1 1 d . . . . .
H1 H 0.2172 0.0947 -0.0942 0.020 Uiso 1 1 calc R U . . .
C2 C 0.22585(13) -0.05428(9) -0.11273(9) 0.0199(2) Uani 1 1 d . . . . .
H2 H 0.1746 -0.0891 -0.1860 0.024 Uiso 1 1 calc R U . . .
C3 C 0.27593(14) -0.11192(9) -0.05899(10) 0.0214(2) Uani 1 1 d . . . . .
H3 H 0.2574 -0.1874 -0.0944 0.026 Uiso 1 1 calc R U . . .
C4 C 0.35382(13) -0.05685(9) 0.04775(9) 0.01882(19) Uani 1 1 d . . . . .
H4 H 0.3908 -0.0941 0.0863 0.023 Uiso 1 1 calc R U . . .
C5 C 0.37723(12) 0.05384(8) 0.09768(8) 0.01444(17) Uani 1 1 d . . . . .
C6 C 0.46690(12) 0.11316(8) 0.20875(8) 0.01507(17) Uani 1 1 d . . . . .
H6 H 0.5095 0.0776 0.2475 0.018 Uiso 1 1 calc R U . . .
C7 C 0.60058(12) 0.38740(8) 0.38916(8) 0.01378(17) Uani 1 1 d . . . . .
C8 C 0.69555(13) 0.45909(9) 0.49062(8) 0.01801(19) Uani 1 1 d . . . . .
H8 H 0.7416 0.4343 0.5391 0.022 Uiso 1 1 calc R U . . .
C9 C 0.71982(13) 0.56816(9) 0.51771(8) 0.0190(2) Uani 1 1 d . . . . .
H9 H 0.7829 0.6192 0.5864 0.023 Uiso 1 1 calc R U . . .
C10 C 0.65351(13) 0.60381(8) 0.44613(8) 0.01650(18) Uani 1 1 d . . . . .
H10 H 0.6710 0.6783 0.4636 0.020 Uiso 1 1 calc R U . . .
C11 C 0.56005(11) 0.52510(8) 0.34743(8) 0.01285(16) Uani 1 1 d . . . . .
C12 C 0.31124(12) 0.48885(8) 0.10619(8) 0.01373(17) Uani 1 1 d . . . . .
H12 H 0.3380 0.5570 0.1048 0.016 Uiso 1 1 calc R U . . .
C13 C 0.18879(12) 0.39687(8) 0.02022(8) 0.01334(17) Uani 1 1 d . . . . .
C14 C 0.09323(13) 0.41092(9) -0.05939(8) 0.01740(19) Uani 1 1 d . . . . .
H14 H 0.1147 0.4779 -0.0634 0.021 Uiso 1 1 calc R U . . .
C15 C -0.03440(14) 0.32489(10) -0.13299(9) 0.0213(2) Uani 1 1 d . . . . .
H15 H -0.1003 0.3315 -0.1893 0.026 Uiso 1 1 calc R U . . .
C16 C -0.06376(13) 0.22943(9) -0.12267(9) 0.0203(2) Uani 1 1 d . . . . .
H16 H -0.1535 0.1708 -0.1693 0.024 Uiso 1 1 calc R U . . .
C17 C 0.04093(12) 0.22114(8) -0.04258(9) 0.01671(18) Uani 1 1 d . . . . .
H17 H 0.0210 0.1552 -0.0365 0.020 Uiso 1 1 calc R U . . .
C18 C 0.66877(12) 0.23353(8) 0.41215(8) 0.01454(17) Uani 1 1 d . . . . .
C19 C 0.60442(13) 0.17405(9) 0.45816(9) 0.01719(19) Uani 1 1 d . . . . .
H19 H 0.4993 0.1643 0.4550 0.021 Uiso 1 1 calc R U . . .
C20 C 0.69690(15) 0.12884(10) 0.50909(9) 0.0218(2) Uani 1 1 d . . . . .
H20 H 0.6539 0.0867 0.5397 0.026 Uiso 1 1 calc R U . . .
C21 C 0.85114(15) 0.14505(10) 0.51532(10) 0.0250(2) Uani 1 1 d . . . . .
H21 H 0.9135 0.1143 0.5505 0.030 Uiso 1 1 calc R U . . .
C22 C 0.91470(15) 0.20615(11) 0.47029(11) 0.0267(2) Uani 1 1 d . . . . .
H22 H 1.0209 0.2180 0.4756 0.032 Uiso 1 1 calc R U . . .
C23 C 0.82315(14) 0.25006(10) 0.41734(10) 0.0215(2) Uani 1 1 d . . . . .
H23 H 0.8655 0.2907 0.3852 0.026 Uiso 1 1 calc R U . . .
C24 C 0.54638(12) 0.66010(8) 0.27687(8) 0.01348(17) Uani 1 1 d . . . . .
C25 C 0.68830(13) 0.68853(9) 0.26313(9) 0.01742(19) Uani 1 1 d . . . . .
H25 H 0.7457 0.6385 0.2488 0.021 Uiso 1 1 calc R U . . .
C26 C 0.74531(13) 0.79123(9) 0.27059(9) 0.0201(2) Uani 1 1 d . . . . .
H26 H 0.8426 0.8118 0.2620 0.024 Uiso 1 1 calc R U . . .
C27 C 0.65979(14) 0.86389(9) 0.29065(9) 0.0208(2) Uani 1 1 d . . . . .
H27 H 0.6991 0.9340 0.2959 0.025 Uiso 1 1 calc R U . . .
C28 C 0.51712(14) 0.83406(9) 0.30292(10) 0.0211(2) Uani 1 1 d . . . . .
H28 H 0.4585 0.8835 0.3155 0.025 Uiso 1 1 calc R U . . .
C29 C 0.45971(13) 0.73184(9) 0.29684(9) 0.01721(19) Uani 1 1 d . . . . .
H29 H 0.3629 0.7115 0.3062 0.021 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15007(8) 0.04640(5) 0.30714(8) 0.01609(12) Uani 0.790(3) 1 d . . P A 1
O3 O 0.12239(14) 0.03551(10) 0.20166(9) 0.0269(3) Uani 0.790(3) 1 d . . P A 1
O4 O 0.2640(4) -0.0051(3) 0.3296(3) 0.0335(8) Uani 0.790(3) 1 d . . P A 1
O5 O 0.2095(2) 0.15973(16) 0.37779(18) 0.0293(4) Uani 0.790(3) 1 d . . P A 1
O6 O 0.0073(3) -0.0028(2) 0.3149(2) 0.0390(6) Uani 0.790(3) 1 d . . P A 1
Cl1B Cl 0.1629(3) 0.0573(2) 0.3431(3) 0.0192(5) Uani 0.210(3) 1 d . . P A 2
O3B O 0.1820(9) 0.0713(5) 0.4470(5) 0.0449(17) Uani 0.210(3) 1 d . . P A 2
O4B O 0.2696(14) 0.0015(11) 0.3091(11) 0.045(3) Uani 0.210(3) 1 d . . P A 2
O5B O 0.1967(12) 0.1625(7) 0.3450(5) 0.0309(18) Uani 0.210(3) 1 d . . P A 2
O6B O 0.0084(9) -0.0020(7) 0.2772(8) 0.043(2) Uani 0.210(3) 1 d . . P A 2
Cl2 Cl 0.95625(3) 0.44061(2) 0.23051(2) 0.01836(6) Uani 1 1 d . . . . .
O7 O 0.82493(11) 0.47624(8) 0.24811(8) 0.02635(19) Uani 1 1 d . . . . .
O8 O 0.92185(13) 0.38349(8) 0.11860(8) 0.02824(19) Uani 1 1 d . . . . .
O9 O 1.09263(11) 0.53072(9) 0.27463(9) 0.0319(2) Uani 1 1 d . . . . .
O10 O 0.97797(13) 0.36590(9) 0.27547(8) 0.0303(2) 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
Mn1 O1 2.1533(9) . ?
Mn1 O2 2.2203(8) . ?
Mn1 N4 2.3111(9) . ?
Mn1 N2 2.3210(9) . ?
Mn1 N7 2.3406(9) . ?
Mn1 N6 2.3564(9) . ?
Mn1 N1 2.3943(9) . ?
O1 H1A 0.827(9) . ?
O1 H1B 0.834(9) . ?
O2 C30 1.4258(14) . ?
O2 H2A 0.831(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 C1 1.3420(13) . ?
N1 C5 1.3528(13) . ?
N2 C6 1.2877(13) . ?
N2 N3 1.3638(12) . ?
N3 C7 1.3984(13) . ?
N3 C18 1.4407(13) . ?
N4 C11 1.3416(13) . ?
N4 C7 1.3419(13) . ?
N5 N6 1.3541(12) . ?
N5 C11 1.3994(13) . ?
N5 C24 1.4381(13) . ?
N6 C12 1.2867(13) . ?
N7 C17 1.3392(13) . ?
N7 C13 1.3535(13) . ?
C1 C2 1.3934(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.3871(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3899(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3967(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.4621(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.3960(14) . ?
C8 C9 1.3883(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3870(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.3922(14) . ?
C10 H10 0.9500 . ?
C12 C13 1.4591(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.3906(14) . ?
C14 C15 1.3912(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3860(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3934(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3881(14) . ?
C18 C23 1.3910(15) . ?
C19 C20 1.3948(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.3862(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3928(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900(15) . ?
C24 C29 1.3922(14) . ?
C25 C26 1.3928(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.3938(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3897(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3952(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl1 O6 1.429(2) . ?
Cl1 O4 1.430(3) . ?
Cl1 O5 1.446(2) . ?
Cl1 O3 1.4481(15) . ?
Cl1B O6B 1.416(8) . ?
Cl1B O3B 1.422(7) . ?
Cl1B O5B 1.437(8) . ?
Cl1B O4B 1.440(12) . ?
Cl2 O9 1.4295(10) . ?
Cl2 O7 1.4440(9) . ?
Cl2 O10 1.4472(10) . ?
Cl2 O8 1.4546(10) . ?

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 Mn1 O2 171.53(3) . . ?
O1 Mn1 N4 99.83(4) . . ?
O2 Mn1 N4 85.68(3) . . ?
O1 Mn1 N2 84.95(3) . . ?
O2 Mn1 N2 91.34(3) . . ?
N4 Mn1 N2 67.35(3) . . ?
O1 Mn1 N7 83.25(3) . . ?
O2 Mn1 N7 97.52(3) . . ?
N4 Mn1 N7 134.49(3) . . ?
N2 Mn1 N7 156.80(3) . . ?
O1 Mn1 N6 106.70(3) . . ?
O2 Mn1 N6 81.33(3) . . ?
N4 Mn1 N6 66.93(3) . . ?
N2 Mn1 N6 134.09(3) . . ?
N7 Mn1 N6 68.74(3) . . ?
O1 Mn1 N1 89.23(3) . . ?
O2 Mn1 N1 82.34(3) . . ?
N4 Mn1 N1 135.09(3) . . ?
N2 Mn1 N1 69.85(3) . . ?
N7 Mn1 N1 90.06(3) . . ?
N6 Mn1 N1 151.11(3) . . ?
Mn1 O1 H1A 125.7(14) . . ?
Mn1 O1 H1B 122.4(17) . . ?
H1A O1 H1B 110.0(18) . . ?
C30 O2 Mn1 126.05(7) . . ?
C30 O2 H2A 106.8(16) . . ?
Mn1 O2 H2A 117.6(15) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C5 117.27(9) . . ?
C1 N1 Mn1 128.48(7) . . ?
C5 N1 Mn1 114.10(7) . . ?
C6 N2 N3 121.15(9) . . ?
C6 N2 Mn1 119.26(7) . . ?
N3 N2 Mn1 119.50(6) . . ?
N2 N3 C7 115.38(8) . . ?
N2 N3 C18 120.75(9) . . ?
C7 N3 C18 120.97(9) . . ?
C11 N4 C7 117.61(9) . . ?
C11 N4 Mn1 121.58(7) . . ?
C7 N4 Mn1 120.75(7) . . ?
N6 N5 C11 115.47(8) . . ?
N6 N5 C24 122.24(8) . . ?
C11 N5 C24 121.55(8) . . ?
C12 N6 N5 121.61(9) . . ?
C12 N6 Mn1 117.71(7) . . ?
N5 N6 Mn1 119.21(6) . . ?
C17 N7 C13 117.28(9) . . ?
C17 N7 Mn1 126.43(7) . . ?
C13 N7 Mn1 116.29(7) . . ?
N1 C1 C2 123.76(10) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.58(10) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.56(10) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.31(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.48(10) . . ?
N1 C5 C6 118.00(9) . . ?
C4 C5 C6 119.47(10) . . ?
N2 C6 C5 117.86(9) . . ?
N2 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
N4 C7 C8 123.30(10) . . ?
N4 C7 N3 115.81(9) . . ?
C8 C7 N3 120.89(9) . . ?
C9 C8 C7 117.21(10) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C10 C9 C8 121.06(10) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 116.76(10) . . ?
C9 C10 H10 121.6 . . ?
C11 C10 H10 121.6 . . ?
N4 C11 C10 124.01(9) . . ?
N4 C11 N5 115.73(9) . . ?
C10 C11 N5 120.25(9) . . ?
N6 C12 C13 116.69(9) . . ?
N6 C12 H12 121.7 . . ?
C13 C12 H12 121.7 . . ?
N7 C13 C14 122.92(9) . . ?
N7 C13 C12 116.87(9) . . ?
C14 C13 C12 120.08(9) . . ?
C13 C14 C15 118.66(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.80(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 118.69(10) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N7 C17 C16 123.31(10) . . ?
N7 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C19 C18 C23 121.41(10) . . ?
C19 C18 N3 119.61(9) . . ?
C23 C18 N3 118.95(10) . . ?
C18 C19 C20 118.82(10) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.42(11) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.16(11) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.16(11) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.02(11) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C29 121.28(10) . . ?
C25 C24 N5 118.87(9) . . ?
C29 C24 N5 119.85(9) . . ?
C24 C25 C26 119.21(10) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 120.10(11) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.16(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.23(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.00(10) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
O6 Cl1 O4 110.8(2) . . ?
O6 Cl1 O5 111.22(16) . . ?
O4 Cl1 O5 109.0(2) . . ?
O6 Cl1 O3 108.58(14) . . ?
O4 Cl1 O3 108.70(16) . . ?
O5 Cl1 O3 108.44(12) . . ?
O6B Cl1B O3B 110.7(6) . . ?
O6B Cl1B O5B 108.7(6) . . ?
O3B Cl1B O5B 107.5(5) . . ?
O6B Cl1B O4B 110.9(7) . . ?
O3B Cl1B O4B 107.1(7) . . ?
O5B Cl1B O4B 111.9(7) . . ?
O9 Cl2 O7 110.30(6) . . ?
O9 Cl2 O10 110.58(7) . . ?
O7 Cl2 O10 109.55(6) . . ?
O9 Cl2 O8 110.29(6) . . ?
O7 Cl2 O8 108.13(6) . . ?
O10 Cl2 O8 107.93(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C7 172.56(10) . . . . ?
Mn1 N2 N3 C7 -11.06(12) . . . . ?
C6 N2 N3 C18 11.65(15) . . . . ?
Mn1 N2 N3 C18 -171.96(7) . . . . ?
C11 N5 N6 C12 -177.76(9) . . . . ?
C24 N5 N6 C12 -7.47(15) . . . . ?
C11 N5 N6 Mn1 -11.93(11) . . . . ?
C24 N5 N6 Mn1 158.37(7) . . . . ?
C5 N1 C1 C2 1.57(16) . . . . ?
Mn1 N1 C1 C2 -173.76(8) . . . . ?
N1 C1 C2 C3 0.36(17) . . . . ?
C1 C2 C3 C4 -1.60(17) . . . . ?
C2 C3 C4 C5 0.93(17) . . . . ?
C1 N1 C5 C4 -2.28(15) . . . . ?
Mn1 N1 C5 C4 173.71(8) . . . . ?
C1 N1 C5 C6 175.28(9) . . . . ?
Mn1 N1 C5 C6 -8.73(12) . . . . ?
C3 C4 C5 N1 1.07(17) . . . . ?
C3 C4 C5 C6 -176.46(10) . . . . ?
N3 N2 C6 C5 -177.75(9) . . . . ?
Mn1 N2 C6 C5 5.86(13) . . . . ?
N1 C5 C6 N2 2.33(15) . . . . ?
C4 C5 C6 N2 179.97(10) . . . . ?
C11 N4 C7 C8 2.51(15) . . . . ?
Mn1 N4 C7 C8 -174.83(8) . . . . ?
C11 N4 C7 N3 -177.18(9) . . . . ?
Mn1 N4 C7 N3 5.47(12) . . . . ?
N2 N3 C7 N4 3.63(13) . . . . ?
C18 N3 C7 N4 164.49(9) . . . . ?
N2 N3 C7 C8 -176.07(10) . . . . ?
C18 N3 C7 C8 -15.21(15) . . . . ?
N4 C7 C8 C9 -1.18(17) . . . . ?
N3 C7 C8 C9 178.50(10) . . . . ?
C7 C8 C9 C10 -0.73(17) . . . . ?
C8 C9 C10 C11 1.16(17) . . . . ?
C7 N4 C11 C10 -2.04(15) . . . . ?
Mn1 N4 C11 C10 175.29(8) . . . . ?
C7 N4 C11 N5 177.92(9) . . . . ?
Mn1 N4 C11 N5 -4.75(12) . . . . ?
C9 C10 C11 N4 0.25(16) . . . . ?
C9 C10 C11 N5 -179.71(10) . . . . ?
N6 N5 C11 N4 10.71(13) . . . . ?
C24 N5 C11 N4 -159.66(9) . . . . ?
N6 N5 C11 C10 -169.33(9) . . . . ?
C24 N5 C11 C10 20.30(15) . . . . ?
N5 N6 C12 C13 -175.65(9) . . . . ?
Mn1 N6 C12 C13 18.31(12) . . . . ?
C17 N7 C13 C14 -6.60(15) . . . . ?
Mn1 N7 C13 C14 173.68(8) . . . . ?
C17 N7 C13 C12 169.18(9) . . . . ?
Mn1 N7 C13 C12 -10.54(12) . . . . ?
N6 C12 C13 N7 -5.11(14) . . . . ?
N6 C12 C13 C14 170.79(10) . . . . ?
N7 C13 C14 C15 3.73(17) . . . . ?
C12 C13 C14 C15 -171.92(10) . . . . ?
C13 C14 C15 C16 1.65(17) . . . . ?
C14 C15 C16 C17 -3.82(18) . . . . ?
C13 N7 C17 C16 4.26(16) . . . . ?
Mn1 N7 C17 C16 -176.05(8) . . . . ?
C15 C16 C17 N7 0.87(18) . . . . ?
N2 N3 C18 C19 -85.26(13) . . . . ?
C7 N3 C18 C19 114.90(12) . . . . ?
N2 N3 C18 C23 92.72(13) . . . . ?
C7 N3 C18 C23 -67.12(14) . . . . ?
C23 C18 C19 C20 -1.01(17) . . . . ?
N3 C18 C19 C20 176.91(10) . . . . ?
C18 C19 C20 C21 1.31(18) . . . . ?
C19 C20 C21 C22 -0.34(19) . . . . ?
C20 C21 C22 C23 -1.0(2) . . . . ?
C19 C18 C23 C22 -0.26(18) . . . . ?
N3 C18 C23 C22 -178.20(11) . . . . ?
C21 C22 C23 C18 1.2(2) . . . . ?
N6 N5 C24 C25 -100.14(12) . . . . ?
C11 N5 C24 C25 69.58(13) . . . . ?
N6 N5 C24 C29 80.15(13) . . . . ?
C11 N5 C24 C29 -110.13(12) . . . . ?
C29 C24 C25 C26 0.67(16) . . . . ?
N5 C24 C25 C26 -179.04(10) . . . . ?
C24 C25 C26 C27 -0.60(17) . . . . ?
C25 C26 C27 C28 -0.22(18) . . . . ?
C26 C27 C28 C29 0.98(18) . . . . ?
C25 C24 C29 C28 0.08(16) . . . . ?
N5 C24 C29 C28 179.78(10) . . . . ?
C27 C28 C29 C24 -0.91(17) . . . . ?

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
O1 H1A O10 0.827(9) 1.992(10) 2.8065(13) 168(2) 1_455
O1 H1B O3 0.834(9) 2.075(14) 2.8378(15) 152(2) .
O1 H1B O5 0.834(9) 2.435(17) 3.157(3) 146(2) .
O1 H1B O5B 0.834(9) 1.955(18) 2.692(6) 147(2) .
O2 H2A O7 0.831(9) 1.939(10) 2.7684(12) 176(2) .

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1561658'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 Cl Fe N7 O5, (Cl O4)'
_chemical_formula_sum            'C29 H25 Cl2 Fe N7 O9'
_chemical_formula_weight         742.31

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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   16.2831(10)
_cell_length_b                   8.1985(5)
_cell_length_c                   24.4790(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.909(3)
_cell_angle_gamma                90.00
_cell_volume                     3197.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.13

_exptl_crystal_description       squar
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50724
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.89
_reflns_number_total             7537
_reflns_number_gt                5433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_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. 
;

_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+0.8730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7637
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
N1 N 0.75364(13) 0.1445(3) 0.47946(8) 0.0401(5) Uani 1 1 d . . .
N2 N 0.97302(13) 0.3449(3) 0.61191(8) 0.0395(5) Uani 1 1 d . . .
C31 C 0.83930(16) 0.1815(3) 0.49184(10) 0.0353(5) Uani 1 1 d . . .
C10 C 0.62981(17) 0.1947(4) 0.50853(11) 0.0446(6) Uani 1 1 d . . .
H10 H 0.5984 0.1466 0.4766 0.054 Uiso 1 1 calc R . .
C13 C 0.59038(17) 0.2721(4) 0.54979(11) 0.0441(6) Uani 1 1 d . . .
C30 C 1.00514(18) 0.2647(4) 0.52251(11) 0.0466(7) Uani 1 1 d . . .
H30 H 1.0611 0.2958 0.5333 0.056 Uiso 1 1 calc R . .
N3 N 0.79055(13) 0.2845(2) 0.69728(8) 0.0346(5) Uani 1 1 d . . .
N4 N 0.64267(13) 0.3260(3) 0.59671(9) 0.0398(5) Uani 1 1 d . . .
C3 C 0.86511(15) 0.3380(3) 0.72690(9) 0.0347(5) Uani 1 1 d . . .
O4 O 0.78684(13) 0.5473(2) 0.58819(8) 0.0538(5) Uani 1 1 d . . .
C5 C 1.05977(15) 0.3684(3) 0.63878(10) 0.0388(6) Uani 1 1 d . . .
C29 C 0.93022(16) 0.3681(3) 0.69561(10) 0.0379(6) Uani 1 1 d . . .
H29 H 0.9822 0.4104 0.7127 0.046 Uiso 1 1 calc R . .
O7 O 0.81705(19) 0.7748(3) 0.53837(11) 0.0830(8) Uani 1 1 d . . .
C22 C 0.89082(18) 0.1546(4) 0.45387(10) 0.0466(7) Uani 1 1 d . . .
H22 H 0.8701 0.1090 0.4190 0.056 Uiso 1 1 calc R . .
C28 C 0.88216(18) 0.3500(4) 0.78477(10) 0.0456(7) Uani 1 1 d . . .
H28 H 0.9333 0.3913 0.8039 0.055 Uiso 1 1 calc R . .
O16 O 0.68175(19) 0.7218(4) 0.54361(13) 0.1025(10) Uani 1 1 d . . .
C18 C 0.60831(18) 0.4182(4) 0.63162(11) 0.0475(7) Uani 1 1 d . . .
H18 H 0.6432 0.4576 0.6638 0.057 Uiso 1 1 calc R . .
C1 C 0.8220(2) 0.2995(4) 0.81356(11) 0.0510(7) Uani 1 1 d . . .
H1 H 0.8316 0.3080 0.8522 0.061 Uiso 1 1 calc R . .
C2 C 0.70907(16) 0.1053(3) 0.42365(9) 0.0400(6) Uani 1 1 d . . .
C27 C 0.74785(19) 0.2368(4) 0.78409(12) 0.0481(7) Uani 1 1 d . . .
H27 H 0.7073 0.1980 0.8026 0.058 Uiso 1 1 calc R . .
C26 C 0.6414(2) 0.1905(5) 0.33240(12) 0.0621(9) Uani 1 1 d . . .
H26 H 0.6259 0.2722 0.3059 0.075 Uiso 1 1 calc R . .
C24 C 0.6409(2) -0.0899(4) 0.35770(12) 0.0602(8) Uani 1 1 d . . .
H24 H 0.6246 -0.1968 0.3485 0.072 Uiso 1 1 calc R . .
C6 C 0.50474(18) 0.3029(5) 0.53864(13) 0.0601(8) Uani 1 1 d . . .
H6 H 0.4702 0.2609 0.5067 0.072 Uiso 1 1 calc R . .
C7 C 1.1093(2) 0.2351(4) 0.65737(13) 0.0571(8) Uani 1 1 d . . .
H7 H 1.0885 0.1297 0.6511 0.069 Uiso 1 1 calc R . .
C8 C 1.08981(19) 0.5248(4) 0.64873(12) 0.0525(7) Uani 1 1 d . . .
H8 H 1.0558 0.6139 0.6363 0.063 Uiso 1 1 calc R . .
O9 O 1.5266(2) 0.2247(3) 0.75634(15) 0.1020(10) Uani 1 1 d . . .
C25 C 0.61968(19) 0.0317(5) 0.31913(11) 0.0610(9) Uani 1 1 d . . .
H25 H 0.5901 0.0063 0.2834 0.073 Uiso 1 1 calc R . .
C23 C 0.6868(2) -0.0536(4) 0.41034(11) 0.0523(7) Uani 1 1 d . . .
H23 H 0.7024 -0.1360 0.4365 0.063 Uiso 1 1 calc R . .
C12 C 1.1908(2) 0.2626(7) 0.68556(16) 0.0816(13) Uani 1 1 d . . .
H12 H 1.2253 0.1743 0.6982 0.098 Uiso 1 1 calc R . .
O13 O 1.5775(3) 0.4829(4) 0.76951(15) 0.1229(13) Uani 1 1 d . . .
C14 C 1.2211(2) 0.4164(8) 0.69507(16) 0.0913(15) Uani 1 1 d . . .
H14 H 1.2763 0.4325 0.7137 0.110 Uiso 1 1 calc R . .
C15 C 0.52426(19) 0.4572(4) 0.62229(13) 0.0601(8) Uani 1 1 d . . .
H15 H 0.5037 0.5235 0.6473 0.072 Uiso 1 1 calc R . .
C16 C 0.4713(2) 0.3971(5) 0.57573(14) 0.0662(9) Uani 1 1 d . . .
H16 H 0.4140 0.4190 0.5692 0.079 Uiso 1 1 calc R . .
O17 O 1.5172(3) 0.3811(5) 0.83545(12) 0.1311(14) Uani 1 1 d . . .
O18 O 1.4357(2) 0.4358(6) 0.74921(19) 0.1625(19) Uani 1 1 d . . .
C19 C 1.1714(3) 0.5471(6) 0.67751(15) 0.0812(12) Uani 1 1 d . . .
H19 H 1.1924 0.6521 0.6849 0.097 Uiso 1 1 calc R . .
O1 O 0.7471(2) 0.5528(3) 0.48985(9) 0.0872(9) Uani 1 1 d . . .
H106 H 0.803(2) -0.033(5) 0.5983(16) 0.067(13) Uiso 1 1 d . . .
H250 H 0.829(3) -0.014(6) 0.646(2) 0.114(19) Uiso 1 1 d . . .
Fe1 Fe 0.78196(2) 0.27316(4) 0.602162(13) 0.03129(13) Uani 1 1 d . . .
Cl2 Cl 0.75870(4) 0.64610(8) 0.53906(3) 0.04231(18) Uani 1 1 d . . .
Cl1 Cl 1.51109(5) 0.37967(9) 0.77752(3) 0.0553(2) Uani 1 1 d . . .
C4 C 0.73446(18) 0.2323(3) 0.72635(11) 0.0428(6) Uani 1 1 d . . .
H4 H 0.6838 0.1907 0.7067 0.051 Uiso 1 1 calc R . .
N5 N 0.91290(12) 0.3337(3) 0.64337(8) 0.0339(4) Uani 1 1 d . . .
N6 N 0.86740(13) 0.2427(2) 0.54294(8) 0.0341(5) Uani 1 1 d . . .
N7 N 0.71036(13) 0.1961(3) 0.51842(8) 0.0366(5) Uani 1 1 d . . .
O10 O 0.79529(15) 0.0190(3) 0.62103(11) 0.0484(5) Uani 1 1 d . . .
C9 C 0.94931(16) 0.2826(3) 0.55791(10) 0.0357(5) Uani 1 1 d . . .
C21 C 0.6864(2) 0.2292(4) 0.38523(12) 0.0495(7) Uani 1 1 d . . .
H21 H 0.7010 0.3367 0.3947 0.059 Uiso 1 1 calc R . .
C11 C 0.97387(18) 0.1986(4) 0.47034(11) 0.0497(7) Uani 1 1 d . . .
H11 H 1.0098 0.1835 0.4458 0.060 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
N1 N7 1.365(3) . ?
N1 C31 1.398(3) . ?
N1 C2 1.445(3) . ?
N2 N5 1.368(3) . ?
N2 C9 1.395(3) . ?
N2 C5 1.443(3) . ?
C31 N6 1.338(3) . ?
C31 C22 1.392(4) . ?
C10 N7 1.284(3) . ?
C10 C13 1.450(4) . ?
C13 N4 1.355(3) . ?
C13 C6 1.388(4) . ?
C30 C11 1.384(4) . ?
C30 C9 1.387(4) . ?
N3 C4 1.339(3) . ?
N3 C3 1.352(3) . ?
N3 Fe1 2.305(2) . ?
N4 C18 1.346(3) . ?
N4 Fe1 2.286(2) . ?
C3 C28 1.390(3) . ?
C3 C29 1.452(3) . ?
O4 Cl2 1.4437(19) . ?
O4 Fe1 2.278(2) . ?
C5 C8 1.376(4) . ?
C5 C7 1.378(4) . ?
C29 N5 1.283(3) . ?
O7 Cl2 1.422(2) . ?
C22 C11 1.377(4) . ?
C28 C1 1.383(4) . ?
O16 Cl2 1.423(3) . ?
C18 C15 1.378(4) . ?
C1 C27 1.372(4) . ?
C2 C23 1.373(4) . ?
C2 C21 1.382(4) . ?
C27 C4 1.386(4) . ?
C26 C25 1.370(5) . ?
C26 C21 1.385(4) . ?
C24 C25 1.368(5) . ?
C24 C23 1.382(4) . ?
C6 C16 1.386(5) . ?
C7 C12 1.382(5) . ?
C8 C19 1.382(5) . ?
O9 Cl1 1.414(3) . ?
C12 C14 1.357(7) . ?
O13 Cl1 1.419(3) . ?
C14 C19 1.358(7) . ?
C15 C16 1.371(5) . ?
O17 Cl1 1.401(3) . ?
O18 Cl1 1.359(3) . ?
O1 Cl2 1.406(2) . ?
Fe1 O10 2.136(2) . ?
Fe1 N5 2.219(2) . ?
Fe1 N6 2.221(2) . ?
Fe1 N7 2.230(2) . ?
N6 C9 1.349(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
N7 N1 C31 114.64(19) . . ?
N7 N1 C2 119.9(2) . . ?
C31 N1 C2 122.5(2) . . ?
N5 N2 C9 114.74(19) . . ?
N5 N2 C5 119.96(18) . . ?
C9 N2 C5 122.3(2) . . ?
N6 C31 C22 123.1(2) . . ?
N6 C31 N1 114.7(2) . . ?
C22 C31 N1 122.2(2) . . ?
N7 C10 C13 116.5(2) . . ?
N4 C13 C6 122.5(3) . . ?
N4 C13 C10 116.2(2) . . ?
C6 C13 C10 120.9(3) . . ?
C11 C30 C9 117.0(3) . . ?
C4 N3 C3 117.0(2) . . ?
C4 N3 Fe1 128.18(18) . . ?
C3 N3 Fe1 114.54(15) . . ?
C18 N4 C13 116.8(2) . . ?
C18 N4 Fe1 127.36(18) . . ?
C13 N4 Fe1 115.47(17) . . ?
N3 C3 C28 122.5(2) . . ?
N3 C3 C29 116.4(2) . . ?
C28 C3 C29 120.8(2) . . ?
Cl2 O4 Fe1 131.58(12) . . ?
C8 C5 C7 121.2(3) . . ?
C8 C5 N2 118.9(2) . . ?
C7 C5 N2 119.8(3) . . ?
N5 C29 C3 117.0(2) . . ?
C11 C22 C31 117.0(2) . . ?
C1 C28 C3 119.0(3) . . ?
N4 C18 C15 123.6(3) . . ?
C27 C1 C28 118.9(3) . . ?
C23 C2 C21 121.0(2) . . ?
C23 C2 N1 119.4(2) . . ?
C21 C2 N1 119.5(2) . . ?
C1 C27 C4 118.9(3) . . ?
C25 C26 C21 120.0(3) . . ?
C25 C24 C23 119.9(3) . . ?
C16 C6 C13 119.2(3) . . ?
C5 C7 C12 118.2(4) . . ?
C5 C8 C19 118.9(3) . . ?
C24 C25 C26 120.8(3) . . ?
C2 C23 C24 119.4(3) . . ?
C14 C12 C7 121.0(4) . . ?
C12 C14 C19 120.5(3) . . ?
C16 C15 C18 119.2(3) . . ?
C15 C16 C6 118.7(3) . . ?
C14 C19 C8 120.3(4) . . ?
O10 Fe1 N5 94.29(9) . . ?
O10 Fe1 N6 88.97(8) . . ?
N5 Fe1 N6 69.47(7) . . ?
O10 Fe1 N7 86.15(9) . . ?
N5 Fe1 N7 138.79(7) . . ?
N6 Fe1 N7 69.34(8) . . ?
O10 Fe1 O4 172.02(8) . . ?
N5 Fe1 O4 77.73(8) . . ?
N6 Fe1 O4 88.12(8) . . ?
N7 Fe1 O4 99.75(7) . . ?
O10 Fe1 N4 104.65(9) . . ?
N5 Fe1 N4 146.41(8) . . ?
N6 Fe1 N4 136.96(8) . . ?
N7 Fe1 N4 71.08(8) . . ?
O4 Fe1 N4 82.47(8) . . ?
O10 Fe1 N3 80.72(9) . . ?
N5 Fe1 N3 71.31(7) . . ?
N6 Fe1 N3 138.44(8) . . ?
N7 Fe1 N3 148.31(8) . . ?
O4 Fe1 N3 96.61(7) . . ?
N4 Fe1 N3 84.49(7) . . ?
O1 Cl2 O7 111.42(18) . . ?
O1 Cl2 O16 109.85(19) . . ?
O7 Cl2 O16 106.2(2) . . ?
O1 Cl2 O4 111.83(13) . . ?
O7 Cl2 O4 109.16(15) . . ?
O16 Cl2 O4 108.22(16) . . ?
O18 Cl1 O17 112.4(3) . . ?
O18 Cl1 O9 109.2(2) . . ?
O17 Cl1 O9 113.5(2) . . ?
O18 Cl1 O13 111.2(3) . . ?
O17 Cl1 O13 103.8(2) . . ?
O9 Cl1 O13 106.6(2) . . ?
N3 C4 C27 123.5(3) . . ?
C29 N5 N2 120.7(2) . . ?
C29 N5 Fe1 119.69(16) . . ?
N2 N5 Fe1 119.43(14) . . ?
C31 N6 C9 118.3(2) . . ?
C31 N6 Fe1 120.87(16) . . ?
C9 N6 Fe1 120.86(15) . . ?
C10 N7 N1 121.4(2) . . ?
C10 N7 Fe1 119.72(17) . . ?
N1 N7 Fe1 118.86(15) . . ?
N6 C9 C30 122.9(2) . . ?
N6 C9 N2 114.3(2) . . ?
C30 C9 N2 122.8(2) . . ?
C2 C21 C26 118.9(3) . . ?
C22 C11 C30 121.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.129
