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


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

data_FeNx3
_database_code_depnum_ccdc_archive 'CCDC 907842'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 B2 Fe N6 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C27 H32 B2 Cl2 Fe N6 O6 S2'
_chemical_formula_weight         749.08
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   11.6442(2)
_cell_length_b                   11.9248(2)
_cell_length_c                   13.3359(2)
_cell_angle_alpha                92.1880(10)
_cell_angle_beta                 104.0600(10)
_cell_angle_gamma                115.8470(10)
_cell_volume                     1594.41(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      66.51
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    7.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus tube with multilayer optics'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29309
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         63.99
_reflns_number_total             5148
_reflns_number_gt                4886
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5148
_refine_ls_number_parameters     427
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76494(3) 0.83924(3) 0.18739(2) 0.01773(10) Uani 1 1 d . . .
S2 S 1.33433(5) 1.12587(5) 0.35065(4) 0.02802(14) Uani 1 1 d . . .
Cl1 Cl 1.83751(7) 1.34560(7) 0.57215(5) 0.04995(18) Uani 1 1 d . . .
Cl2 Cl 1.71334(7) 1.26576(8) 0.73830(5) 0.0557(2) Uani 1 1 d . . .
C1S C 1.7780(3) 1.2233(3) 0.6455(2) 0.0435(6) Uani 1 1 d . . .
H1SA H 1.7075 1.1454 0.5976 0.052 Uiso 1 1 calc R . .
H1SB H 1.8516 1.2055 0.6819 0.052 Uiso 1 1 calc R . .
C1 C 0.6619(2) 1.01131(19) 0.18226(15) 0.0211(4) Uani 1 1 d . . .
C2 C 0.7915(2) 1.07425(19) 0.25840(15) 0.0202(4) Uani 1 1 d . . .
C3 C 0.8473(2) 1.20470(19) 0.31596(16) 0.0233(4) Uani 1 1 d . . .
H3A H 0.9378 1.2562 0.3094 0.028 Uiso 1 1 calc R . .
H3B H 0.8549 1.2017 0.3913 0.028 Uiso 1 1 calc R . .
C4 C 0.7592(2) 1.2665(2) 0.27320(17) 0.0266(5) Uani 1 1 d . . .
H4A H 0.7750 1.2954 0.2069 0.032 Uiso 1 1 calc R . .
H4B H 0.7834 1.3415 0.3241 0.032 Uiso 1 1 calc R . .
C5 C 0.6116(2) 1.1747(2) 0.25316(18) 0.0281(5) Uani 1 1 d . . .
H5A H 0.5580 1.2203 0.2340 0.034 Uiso 1 1 calc R . .
H5B H 0.5969 1.1410 0.3181 0.034 Uiso 1 1 calc R . .
C6 C 0.5655(2) 1.0652(2) 0.16511(17) 0.0255(4) Uani 1 1 d . . .
H6A H 0.4761 0.9986 0.1633 0.031 Uiso 1 1 calc R . .
H6B H 0.5590 1.0955 0.0969 0.031 Uiso 1 1 calc R . .
C7 C 0.6413(2) 0.65267(19) 0.30030(15) 0.0204(4) Uani 1 1 d . . .
C8 C 0.7811(2) 0.70988(18) 0.35586(15) 0.0204(4) Uani 1 1 d . . .
C9 C 0.8345(2) 0.67857(19) 0.45841(16) 0.0223(4) Uani 1 1 d . . .
H9A H 0.8975 0.7575 0.5083 0.027 Uiso 1 1 calc R . .
H9B H 0.8836 0.6310 0.4487 0.027 Uiso 1 1 calc R . .
C10 C 0.7208(2) 0.5993(2) 0.50340(16) 0.0246(4) Uani 1 1 d . . .
H10A H 0.7545 0.5633 0.5624 0.029 Uiso 1 1 calc R . .
H10B H 0.6873 0.6539 0.5307 0.029 Uiso 1 1 calc R . .
C11 C 0.6070(2) 0.49234(19) 0.41918(16) 0.0248(4) Uani 1 1 d . . .
H11A H 0.5402 0.4356 0.4518 0.030 Uiso 1 1 calc R . .
H11B H 0.6423 0.4423 0.3877 0.030 Uiso 1 1 calc R . .
C12 C 0.5397(2) 0.5440(2) 0.33305(17) 0.0251(4) Uani 1 1 d . . .
H12A H 0.4827 0.4762 0.2718 0.030 Uiso 1 1 calc R . .
H12B H 0.4821 0.5716 0.3592 0.030 Uiso 1 1 calc R . .
C13 C 0.7844(2) 0.74898(19) -0.00008(16) 0.0212(4) Uani 1 1 d . . .
C14 C 0.9192(2) 0.83344(19) 0.05864(16) 0.0214(4) Uani 1 1 d . . .
C15 C 1.0365(2) 0.8474(2) 0.02341(16) 0.0242(4) Uani 1 1 d . . .
H15A H 1.0793 0.8009 0.0639 0.029 Uiso 1 1 calc R . .
H15B H 1.1027 0.9377 0.0372 0.029 Uiso 1 1 calc R . .
C16 C 0.9943(2) 0.7963(2) -0.09371(17) 0.0287(5) Uani 1 1 d . . .
H16A H 0.9775 0.8579 -0.1346 0.034 Uiso 1 1 calc R . .
H16B H 1.0679 0.7868 -0.1111 0.034 Uiso 1 1 calc R . .
C17 C 0.8698(2) 0.6698(2) -0.12505(18) 0.0304(5) Uani 1 1 d . . .
H17A H 0.8859 0.6085 -0.0833 0.036 Uiso 1 1 calc R . .
H17B H 0.8503 0.6376 -0.1999 0.036 Uiso 1 1 calc R . .
C18 C 0.7490(2) 0.6799(2) -0.10791(16) 0.0249(4) Uani 1 1 d . . .
H18A H 0.7198 0.7254 -0.1607 0.030 Uiso 1 1 calc R . .
H18B H 0.6743 0.5942 -0.1168 0.030 Uiso 1 1 calc R . .
C19 C 0.33211(19) 0.61410(18) -0.02333(15) 0.0212(4) Uani 1 1 d D . .
C21 C 0.1469(2) 0.4582(2) -0.15628(17) 0.0262(5) Uani 1 1 d D . .
H21A H 0.0974 0.3888 -0.2123 0.031 Uiso 1 1 d R A .
C22 C 0.0889(2) 0.5113(2) -0.10867(17) 0.0285(5) Uani 1 1 d D A .
H22A H -0.0043 0.4849 -0.1295 0.034 Uiso 1 1 d R . .
C23 C 1.19879(19) 1.05310(18) 0.39746(16) 0.0204(4) Uani 1 1 d . . .
C24 C 1.2410(2) 1.05921(19) 0.50456(16) 0.0228(4) Uani 1 1 d . . .
H24A H 1.1818 1.0242 0.5458 0.027 Uiso 1 1 calc R . .
C25 C 1.3826(2) 1.1234(2) 0.54699(17) 0.0279(5) Uani 1 1 d . . .
H25A H 1.4277 1.1360 0.6193 0.034 Uiso 1 1 calc R . .
C26 C 1.4453(2) 1.1643(2) 0.47282(18) 0.0290(5) Uani 1 1 d . . .
H26A H 1.5394 1.2088 0.4867 0.035 Uiso 1 1 calc R . .
O1 O 0.51628(13) 0.83159(13) 0.06435(11) 0.0234(3) Uani 1 1 d . . .
O2 O 0.97841(13) 1.05676(13) 0.33749(11) 0.0219(3) Uani 1 1 d . . .
O3 O 0.48823(13) 0.65268(13) 0.15632(11) 0.0226(3) Uani 1 1 d . . .
O4 O 0.98714(13) 0.85693(13) 0.35721(11) 0.0224(3) Uani 1 1 d . . .
O5 O 0.56802(13) 0.66812(13) 0.00008(11) 0.0227(3) Uani 1 1 d . . .
O6 O 1.05193(13) 0.96505(13) 0.21313(11) 0.0219(3) Uani 1 1 d . . .
N1 N 0.64073(16) 0.90320(16) 0.13441(13) 0.0209(4) Uani 1 1 d . A .
N2 N 0.85018(16) 1.00234(16) 0.27110(13) 0.0198(3) Uani 1 1 d . . .
N3 N 0.61783(16) 0.70721(16) 0.22018(13) 0.0207(4) Uani 1 1 d . A .
N4 N 0.85259(16) 0.79239(16) 0.30624(13) 0.0203(4) Uani 1 1 d . . .
N5 N 0.70058(16) 0.73951(16) 0.05225(13) 0.0210(4) Uani 1 1 d . A .
N6 N 0.92574(16) 0.89027(15) 0.14703(13) 0.0205(4) Uani 1 1 d . . .
B1 B 0.4800(2) 0.6941(2) 0.05087(18) 0.0216(5) Uani 1 1 d . A .
B2 B 1.0504(2) 0.9828(2) 0.32379(18) 0.0205(5) Uani 1 1 d . . .
S1A S 0.19773(7) 0.63060(9) -0.00838(8) 0.02203(17) Uani 0.80 1 d PD A 1
C20A C 0.2853(3) 0.5176(3) -0.1022(2) 0.0246(7) Uani 0.80 1 d PDU A 1
H20A H 0.3433 0.4899 -0.1212 0.030 Uiso 0.80 1 calc PR A 1
S1B S 0.3060(3) 0.5144(3) -0.1283(2) 0.02203(17) Uani 0.20 1 d PD A 2
C20B C 0.2058(6) 0.6027(12) -0.0262(9) 0.020(5) Uani 0.20 1 d PDU A 2
H20B H 0.1967 0.6537 0.0247 0.024 Uiso 0.20 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01678(17) 0.01758(17) 0.01755(17) 0.00207(12) 0.00421(13) 0.00723(13)
S2 0.0203(2) 0.0338(3) 0.0260(3) 0.0066(2) 0.0073(2) 0.0085(2)
Cl1 0.0529(4) 0.0584(4) 0.0476(4) 0.0096(3) 0.0175(3) 0.0319(3)
Cl2 0.0428(4) 0.0758(5) 0.0359(3) -0.0103(3) 0.0082(3) 0.0194(4)
C1S 0.0431(14) 0.0500(16) 0.0438(15) 0.0031(12) 0.0089(12) 0.0292(13)
C1 0.0216(10) 0.0228(10) 0.0194(10) 0.0051(8) 0.0072(8) 0.0098(9)
C2 0.0227(10) 0.0215(10) 0.0180(10) 0.0055(8) 0.0086(8) 0.0100(9)
C3 0.0239(10) 0.0224(10) 0.0227(10) 0.0010(8) 0.0062(8) 0.0102(9)
C4 0.0299(11) 0.0241(11) 0.0271(11) 0.0029(9) 0.0076(9) 0.0139(10)
C5 0.0281(11) 0.0294(11) 0.0314(12) 0.0027(9) 0.0087(9) 0.0173(10)
C6 0.0230(10) 0.0263(11) 0.0284(11) 0.0037(9) 0.0057(9) 0.0133(9)
C7 0.0211(10) 0.0196(10) 0.0198(10) 0.0022(8) 0.0060(8) 0.0086(8)
C8 0.0219(10) 0.0182(10) 0.0211(10) 0.0021(8) 0.0069(8) 0.0090(8)
C9 0.0208(10) 0.0228(10) 0.0207(10) 0.0036(8) 0.0033(8) 0.0091(9)
C10 0.0244(10) 0.0242(11) 0.0220(10) 0.0058(8) 0.0052(9) 0.0090(9)
C11 0.0246(10) 0.0202(10) 0.0256(11) 0.0059(8) 0.0079(9) 0.0064(9)
C12 0.0215(10) 0.0236(10) 0.0243(11) 0.0040(9) 0.0050(9) 0.0059(9)
C13 0.0237(10) 0.0201(10) 0.0203(10) 0.0042(8) 0.0062(8) 0.0104(9)
C14 0.0246(10) 0.0204(10) 0.0208(10) 0.0044(8) 0.0073(8) 0.0113(9)
C15 0.0244(10) 0.0239(10) 0.0263(11) 0.0057(9) 0.0112(9) 0.0107(9)
C16 0.0304(11) 0.0331(12) 0.0262(11) 0.0045(9) 0.0125(9) 0.0155(10)
C17 0.0351(12) 0.0310(12) 0.0270(11) 0.0018(9) 0.0124(10) 0.0154(10)
C18 0.0269(11) 0.0237(10) 0.0211(10) 0.0010(8) 0.0068(9) 0.0095(9)
C19 0.0195(10) 0.0222(10) 0.0213(10) 0.0054(8) 0.0050(8) 0.0095(9)
C21 0.0245(10) 0.0205(10) 0.0280(11) 0.0019(9) 0.0051(9) 0.0070(9)
C22 0.0226(10) 0.0286(12) 0.0309(12) 0.0060(9) 0.0067(9) 0.0092(10)
C23 0.0196(10) 0.0184(9) 0.0236(10) 0.0028(8) 0.0074(8) 0.0086(8)
C24 0.0205(10) 0.0235(10) 0.0236(11) 0.0018(8) 0.0066(8) 0.0094(9)
C25 0.0260(11) 0.0298(11) 0.0236(11) -0.0008(9) 0.0007(9) 0.0127(10)
C26 0.0185(10) 0.0300(11) 0.0320(12) 0.0011(9) 0.0021(9) 0.0084(9)
O1 0.0191(7) 0.0215(7) 0.0237(7) 0.0014(6) 0.0002(6) 0.0075(6)
O2 0.0179(6) 0.0222(7) 0.0222(7) 0.0002(6) 0.0025(6) 0.0083(6)
O3 0.0158(6) 0.0243(7) 0.0214(7) 0.0023(6) 0.0017(6) 0.0058(6)
O4 0.0153(6) 0.0215(7) 0.0251(7) 0.0048(6) 0.0024(6) 0.0055(6)
O5 0.0171(7) 0.0241(7) 0.0213(7) -0.0001(6) 0.0026(6) 0.0063(6)
O6 0.0167(6) 0.0227(7) 0.0210(7) -0.0001(6) 0.0036(6) 0.0057(6)
N1 0.0188(8) 0.0196(8) 0.0204(8) 0.0021(7) 0.0034(7) 0.0067(7)
N2 0.0170(8) 0.0218(8) 0.0174(8) 0.0023(7) 0.0034(7) 0.0070(7)
N3 0.0166(8) 0.0221(8) 0.0202(9) -0.0003(7) 0.0030(7) 0.0077(7)
N4 0.0160(8) 0.0199(8) 0.0227(9) 0.0011(7) 0.0040(7) 0.0072(7)
N5 0.0182(8) 0.0198(8) 0.0219(9) 0.0029(7) 0.0037(7) 0.0072(7)
N6 0.0183(8) 0.0188(8) 0.0206(8) 0.0023(7) 0.0031(7) 0.0066(7)
B1 0.0208(11) 0.0219(12) 0.0210(11) 0.0038(9) 0.0052(9) 0.0092(10)
B2 0.0183(11) 0.0202(11) 0.0208(11) 0.0024(9) 0.0050(9) 0.0074(9)
S1A 0.0191(3) 0.0251(4) 0.0211(4) -0.0026(3) 0.0052(3) 0.0103(3)
C20A 0.0268(14) 0.0331(14) 0.0283(15) 0.0049(12) 0.0224(11) 0.0188(12)
S1B 0.0191(3) 0.0251(4) 0.0211(4) -0.0026(3) 0.0052(3) 0.0103(3)
C20B 0.027(5) 0.021(5) 0.018(5) -0.001(3) 0.012(3) 0.013(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9044(17) . ?
Fe1 N5 1.9045(17) . ?
Fe1 N4 1.9091(17) . ?
Fe1 N3 1.9155(17) . ?
Fe1 N1 1.9182(17) . ?
Fe1 N6 1.9201(17) . ?
S2 C26 1.714(2) . ?
S2 C23 1.720(2) . ?
Cl1 C1S 1.766(3) . ?
Cl2 C1S 1.758(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1 N1 1.309(3) . ?
C1 C2 1.442(3) . ?
C1 C6 1.497(3) . ?
C2 N2 1.302(3) . ?
C2 C3 1.489(3) . ?
C3 C4 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.529(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.306(3) . ?
C7 C8 1.439(3) . ?
C7 C12 1.492(3) . ?
C8 N4 1.305(3) . ?
C8 C9 1.491(3) . ?
C9 C10 1.531(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N5 1.301(3) . ?
C13 C14 1.434(3) . ?
C13 C18 1.498(3) . ?
C14 N6 1.306(3) . ?
C14 C15 1.495(3) . ?
C15 C16 1.532(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20A 1.345(3) . ?
C19 C20B 1.407(6) . ?
C19 B1 1.588(3) . ?
C19 S1B 1.678(3) . ?
C19 S1A 1.716(2) . ?
C21 C22 1.346(3) . ?
C21 C20A 1.421(3) . ?
C21 S1B 1.607(3) . ?
C21 H21A 0.9500 . ?
C22 C20B 1.462(6) . ?
C22 S1A 1.696(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(3) . ?
C23 B2 1.582(3) . ?
C24 C25 1.427(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.352(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
O1 N1 1.380(2) . ?
O1 B1 1.495(3) . ?
O2 N2 1.380(2) . ?
O2 B2 1.490(3) . ?
O3 N3 1.380(2) . ?
O3 B1 1.503(3) . ?
O4 N4 1.378(2) . ?
O4 B2 1.497(3) . ?
O5 N5 1.371(2) . ?
O5 B1 1.484(3) . ?
O6 N6 1.378(2) . ?
O6 B2 1.488(3) . ?
C20A H20A 0.9500 . ?
C20B H20B 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 148.62(7) . . ?
N2 Fe1 N4 84.97(7) . . ?
N5 Fe1 N4 120.43(7) . . ?
N2 Fe1 N3 118.61(7) . . ?
N5 Fe1 N3 86.75(7) . . ?
N4 Fe1 N3 77.95(7) . . ?
N2 Fe1 N1 78.34(7) . . ?
N5 Fe1 N1 86.73(7) . . ?
N4 Fe1 N1 146.19(7) . . ?
N3 Fe1 N1 84.55(7) . . ?
N2 Fe1 N6 86.46(7) . . ?
N5 Fe1 N6 78.13(7) . . ?
N4 Fe1 N6 85.82(7) . . ?
N3 Fe1 N6 148.22(7) . . ?
N1 Fe1 N6 121.75(7) . . ?
C26 S2 C23 92.80(10) . . ?
Cl2 C1S Cl1 110.87(15) . . ?
Cl2 C1S H1SA 109.5 . . ?
Cl1 C1S H1SA 109.5 . . ?
Cl2 C1S H1SB 109.5 . . ?
Cl1 C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
N1 C1 C2 111.64(17) . . ?
N1 C1 C6 125.94(18) . . ?
C2 C1 C6 122.39(18) . . ?
N2 C2 C1 111.79(17) . . ?
N2 C2 C3 125.27(18) . . ?
C1 C2 C3 122.92(18) . . ?
C2 C3 C4 111.26(17) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.33(18) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.18(18) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 110.17(17) . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C8 111.59(17) . . ?
N3 C7 C12 126.08(18) . . ?
C8 C7 C12 122.33(18) . . ?
N4 C8 C7 111.62(17) . . ?
N4 C8 C9 125.24(18) . . ?
C7 C8 C9 123.13(18) . . ?
C8 C9 C10 110.46(17) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.63(17) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.26(17) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 110.81(17) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N5 C13 C14 111.95(18) . . ?
N5 C13 C18 125.64(18) . . ?
C14 C13 C18 122.41(18) . . ?
N6 C14 C13 111.90(18) . . ?
N6 C14 C15 125.16(19) . . ?
C13 C14 C15 122.86(18) . . ?
C14 C15 C16 110.99(17) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 112.17(18) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 111.89(18) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 110.07(17) . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C20A C19 C20B 94.8(4) . . ?
C20A C19 B1 128.64(19) . . ?
C20B C19 B1 136.1(3) . . ?
C20A C19 S1B 13.13(15) . . ?
C20B C19 S1B 105.5(3) . . ?
B1 C19 S1B 118.42(17) . . ?
C20A C19 S1A 107.07(17) . . ?
C20B C19 S1A 12.4(3) . . ?
B1 C19 S1A 124.13(15) . . ?
S1B C19 S1A 117.30(16) . . ?
C22 C21 C20A 107.7(2) . . ?
C22 C21 S1B 122.2(2) . . ?
C20A C21 S1B 16.79(13) . . ?
C22 C21 H21A 122.6 . . ?
C20A C21 H21A 129.5 . . ?
S1B C21 H21A 115.0 . . ?
C21 C22 C20B 99.7(3) . . ?
C21 C22 S1A 113.78(16) . . ?
C20B C22 S1A 14.3(3) . . ?
C21 C22 H22A 123.2 . . ?
C20B C22 H22A 137.0 . . ?
S1A C22 H22A 123.0 . . ?
C24 C23 B2 126.97(18) . . ?
C24 C23 S2 109.87(15) . . ?
B2 C23 S2 123.03(15) . . ?
C23 C24 C25 113.15(19) . . ?
C23 C24 H24A 123.4 . . ?
C25 C24 H24A 123.4 . . ?
C26 C25 C24 112.49(19) . . ?
C26 C25 H25A 123.8 . . ?
C24 C25 H25A 123.8 . . ?
C25 C26 S2 111.68(16) . . ?
C25 C26 H26A 124.2 . . ?
S2 C26 H26A 124.2 . . ?
N1 O1 B1 111.72(14) . . ?
N2 O2 B2 112.14(14) . . ?
N3 O3 B1 111.63(14) . . ?
N4 O4 B2 111.48(14) . . ?
N5 O5 B1 112.72(14) . . ?
N6 O6 B2 111.57(15) . . ?
C1 N1 O1 116.33(16) . . ?
C1 N1 Fe1 118.27(14) . . ?
O1 N1 Fe1 123.87(12) . . ?
C2 N2 O2 116.26(16) . . ?
C2 N2 Fe1 119.23(14) . . ?
O2 N2 Fe1 124.12(12) . . ?
C7 N3 O3 116.22(16) . . ?
C7 N3 Fe1 119.08(13) . . ?
O3 N3 Fe1 124.08(12) . . ?
C8 N4 O4 115.32(16) . . ?
C8 N4 Fe1 119.15(14) . . ?
O4 N4 Fe1 124.26(12) . . ?
C13 N5 O5 116.47(16) . . ?
C13 N5 Fe1 119.27(14) . . ?
O5 N5 Fe1 123.80(12) . . ?
C14 N6 O6 116.10(16) . . ?
C14 N6 Fe1 118.40(14) . . ?
O6 N6 Fe1 124.28(12) . . ?
O5 B1 O1 111.22(16) . . ?
O5 B1 O3 110.97(16) . . ?
O1 B1 O3 108.87(16) . . ?
O5 B1 C19 106.74(16) . . ?
O1 B1 C19 110.13(16) . . ?
O3 B1 C19 108.86(16) . . ?
O6 B2 O2 111.31(16) . . ?
O6 B2 O4 109.84(17) . . ?
O2 B2 O4 110.25(16) . . ?
O6 B2 C23 109.15(17) . . ?
O2 B2 C23 109.93(16) . . ?
O4 B2 C23 106.23(16) . . ?
C22 S1A C19 92.92(11) . . ?
C19 C20A C21 118.4(2) . . ?
C19 C20A H20A 120.8 . . ?
C21 C20A H20A 120.8 . . ?
C21 S1B C19 92.61(19) . . ?
C19 C20B C22 119.1(6) . . ?
C19 C20B H20B 120.5 . . ?
C22 C20B H20B 120.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -8.0(2) . . . . ?
C6 C1 C2 N2 170.43(18) . . . . ?
N1 C1 C2 C3 173.34(18) . . . . ?
C6 C1 C2 C3 -8.3(3) . . . . ?
N2 C2 C3 C4 173.76(19) . . . . ?
C1 C2 C3 C4 -7.7(3) . . . . ?
C2 C3 C4 C5 43.3(2) . . . . ?
C3 C4 C5 C6 -66.0(2) . . . . ?
N1 C1 C6 C5 165.86(19) . . . . ?
C2 C1 C6 C5 -12.3(3) . . . . ?
C4 C5 C6 C1 47.8(2) . . . . ?
N3 C7 C8 N4 -7.5(2) . . . . ?
C12 C7 C8 N4 172.15(18) . . . . ?
N3 C7 C8 C9 171.48(18) . . . . ?
C12 C7 C8 C9 -8.9(3) . . . . ?
N4 C8 C9 C10 168.18(19) . . . . ?
C7 C8 C9 C10 -10.6(3) . . . . ?
C8 C9 C10 C11 46.6(2) . . . . ?
C9 C10 C11 C12 -66.6(2) . . . . ?
N3 C7 C12 C11 170.70(19) . . . . ?
C8 C7 C12 C11 -8.9(3) . . . . ?
C10 C11 C12 C7 45.2(2) . . . . ?
N5 C13 C14 N6 -5.9(2) . . . . ?
C18 C13 C14 N6 175.19(18) . . . . ?
N5 C13 C14 C15 171.04(18) . . . . ?
C18 C13 C14 C15 -7.9(3) . . . . ?
N6 C14 C15 C16 -165.21(19) . . . . ?
C13 C14 C15 C16 18.2(3) . . . . ?
C14 C15 C16 C17 -44.9(2) . . . . ?
C15 C16 C17 C18 63.2(2) . . . . ?
N5 C13 C18 C17 -156.2(2) . . . . ?
C14 C13 C18 C17 22.5(3) . . . . ?
C16 C17 C18 C13 -49.1(2) . . . . ?
C20A C21 C22 C20B 0.1(7) . . . . ?
S1B C21 C22 C20B -9.2(7) . . . . ?
C20A C21 C22 S1A 2.7(3) . . . . ?
S1B C21 C22 S1A -6.7(3) . . . . ?
C26 S2 C23 C24 -0.26(17) . . . . ?
C26 S2 C23 B2 -176.39(17) . . . . ?
B2 C23 C24 C25 176.26(19) . . . . ?
S2 C23 C24 C25 0.3(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 S2 0.0(3) . . . . ?
C23 S2 C26 C25 0.14(19) . . . . ?
C2 C1 N1 O1 176.20(15) . . . . ?
C6 C1 N1 O1 -2.1(3) . . . . ?
C2 C1 N1 Fe1 9.8(2) . . . . ?
C6 C1 N1 Fe1 -168.52(16) . . . . ?
B1 O1 N1 C1 -154.65(17) . . . . ?
B1 O1 N1 Fe1 10.9(2) . . . . ?
N2 Fe1 N1 C1 -6.60(15) . . . . ?
N5 Fe1 N1 C1 -158.84(16) . . . . ?
N4 Fe1 N1 C1 55.4(2) . . . . ?
N3 Fe1 N1 C1 114.12(15) . . . . ?
N6 Fe1 N1 C1 -84.95(16) . . . . ?
N2 Fe1 N1 O1 -171.92(15) . . . . ?
N5 Fe1 N1 O1 35.84(14) . . . . ?
N4 Fe1 N1 O1 -109.91(16) . . . . ?
N3 Fe1 N1 O1 -51.20(14) . . . . ?
N6 Fe1 N1 O1 109.73(14) . . . . ?
C1 C2 N2 O2 176.00(15) . . . . ?
C3 C2 N2 O2 -5.3(3) . . . . ?
C1 C2 N2 Fe1 3.0(2) . . . . ?
C3 C2 N2 Fe1 -178.37(15) . . . . ?
B2 O2 N2 C2 -163.52(17) . . . . ?
B2 O2 N2 Fe1 9.2(2) . . . . ?
N5 Fe1 N2 C2 64.9(2) . . . . ?
N4 Fe1 N2 C2 -148.83(16) . . . . ?
N3 Fe1 N2 C2 -75.50(16) . . . . ?
N1 Fe1 N2 C2 1.61(15) . . . . ?
N6 Fe1 N2 C2 125.05(15) . . . . ?
N5 Fe1 N2 O2 -107.60(17) . . . . ?
N4 Fe1 N2 O2 38.70(14) . . . . ?
N3 Fe1 N2 O2 112.04(14) . . . . ?
N1 Fe1 N2 O2 -170.85(15) . . . . ?
N6 Fe1 N2 O2 -47.41(14) . . . . ?
C8 C7 N3 O3 174.70(15) . . . . ?
C12 C7 N3 O3 -4.9(3) . . . . ?
C8 C7 N3 Fe1 3.4(2) . . . . ?
C12 C7 N3 Fe1 -176.25(16) . . . . ?
B1 O3 N3 C7 -161.58(17) . . . . ?
B1 O3 N3 Fe1 9.3(2) . . . . ?
N2 Fe1 N3 C7 -76.54(16) . . . . ?
N5 Fe1 N3 C7 122.90(15) . . . . ?
N4 Fe1 N3 C7 0.83(15) . . . . ?
N1 Fe1 N3 C7 -150.08(16) . . . . ?
N6 Fe1 N3 C7 61.8(2) . . . . ?
N2 Fe1 N3 O3 112.84(14) . . . . ?
N5 Fe1 N3 O3 -47.72(15) . . . . ?
N4 Fe1 N3 O3 -169.78(15) . . . . ?
N1 Fe1 N3 O3 39.30(14) . . . . ?
N6 Fe1 N3 O3 -108.86(17) . . . . ?
C7 C8 N4 O4 176.44(16) . . . . ?
C9 C8 N4 O4 -2.5(3) . . . . ?
C7 C8 N4 Fe1 8.7(2) . . . . ?
C9 C8 N4 Fe1 -170.19(15) . . . . ?
B2 O4 N4 C8 -154.38(17) . . . . ?
B2 O4 N4 Fe1 12.6(2) . . . . ?
N2 Fe1 N4 C8 115.09(16) . . . . ?
N5 Fe1 N4 C8 -84.49(16) . . . . ?
N3 Fe1 N4 C8 -5.59(15) . . . . ?
N1 Fe1 N4 C8 54.8(2) . . . . ?
N6 Fe1 N4 C8 -158.11(16) . . . . ?
N2 Fe1 N4 O4 -51.44(15) . . . . ?
N5 Fe1 N4 O4 108.98(15) . . . . ?
N3 Fe1 N4 O4 -172.12(16) . . . . ?
N1 Fe1 N4 O4 -111.68(16) . . . . ?
N6 Fe1 N4 O4 35.36(15) . . . . ?
C14 C13 N5 O5 175.38(15) . . . . ?
C18 C13 N5 O5 -5.8(3) . . . . ?
C14 C13 N5 Fe1 2.9(2) . . . . ?
C18 C13 N5 Fe1 -178.27(15) . . . . ?
B1 O5 N5 C13 -161.89(17) . . . . ?
B1 O5 N5 Fe1 10.3(2) . . . . ?
N2 Fe1 N5 C13 62.6(2) . . . . ?
N4 Fe1 N5 C13 -77.50(17) . . . . ?
N3 Fe1 N5 C13 -151.49(16) . . . . ?
N1 Fe1 N5 C13 123.80(16) . . . . ?
N6 Fe1 N5 C13 0.39(15) . . . . ?
N2 Fe1 N5 O5 -109.30(17) . . . . ?
N4 Fe1 N5 O5 110.57(14) . . . . ?
N3 Fe1 N5 O5 36.58(14) . . . . ?
N1 Fe1 N5 O5 -48.13(14) . . . . ?
N6 Fe1 N5 O5 -171.54(15) . . . . ?
C13 C14 N6 O6 174.54(15) . . . . ?
C15 C14 N6 O6 -2.3(3) . . . . ?
C13 C14 N6 Fe1 6.6(2) . . . . ?
C15 C14 N6 Fe1 -170.25(15) . . . . ?
B2 O6 N6 C14 -157.16(17) . . . . ?
B2 O6 N6 Fe1 10.0(2) . . . . ?
N2 Fe1 N6 C14 -156.60(16) . . . . ?
N5 Fe1 N6 C14 -4.10(15) . . . . ?
N4 Fe1 N6 C14 118.20(15) . . . . ?
N3 Fe1 N6 C14 59.2(2) . . . . ?
N1 Fe1 N6 C14 -82.65(16) . . . . ?
N2 Fe1 N6 O6 36.54(14) . . . . ?
N5 Fe1 N6 O6 -170.95(15) . . . . ?
N4 Fe1 N6 O6 -48.66(14) . . . . ?
N3 Fe1 N6 O6 -107.64(17) . . . . ?
N1 Fe1 N6 O6 110.49(14) . . . . ?
N5 O5 B1 O1 55.0(2) . . . . ?
N5 O5 B1 O3 -66.4(2) . . . . ?
N5 O5 B1 C19 175.14(15) . . . . ?
N1 O1 B1 O5 -66.2(2) . . . . ?
N1 O1 B1 O3 56.35(19) . . . . ?
N1 O1 B1 C19 175.64(15) . . . . ?
N3 O3 B1 O5 55.2(2) . . . . ?
N3 O3 B1 O1 -67.55(19) . . . . ?
N3 O3 B1 C19 172.37(15) . . . . ?
C20A C19 B1 O5 15.5(3) . . . . ?
C20B C19 B1 O5 -174.2(10) . . . . ?
S1B C19 B1 O5 5.5(3) . . . . ?
S1A C19 B1 O5 -169.81(14) . . . . ?
C20A C19 B1 O1 136.3(2) . . . . ?
C20B C19 B1 O1 -53.3(10) . . . . ?
S1B C19 B1 O1 126.4(2) . . . . ?
S1A C19 B1 O1 -49.0(2) . . . . ?
C20A C19 B1 O3 -104.4(3) . . . . ?
C20B C19 B1 O3 66.0(10) . . . . ?
S1B C19 B1 O3 -114.3(2) . . . . ?
S1A C19 B1 O3 70.3(2) . . . . ?
N6 O6 B2 O2 -66.2(2) . . . . ?
N6 O6 B2 O4 56.2(2) . . . . ?
N6 O6 B2 C23 172.32(15) . . . . ?
N2 O2 B2 O6 56.0(2) . . . . ?
N2 O2 B2 O4 -66.1(2) . . . . ?
N2 O2 B2 C23 177.08(15) . . . . ?
N4 O4 B2 O6 -68.9(2) . . . . ?
N4 O4 B2 O2 54.1(2) . . . . ?
N4 O4 B2 C23 173.17(15) . . . . ?
C24 C23 B2 O6 -162.38(19) . . . . ?
S2 C23 B2 O6 13.1(2) . . . . ?
C24 C23 B2 O2 75.3(3) . . . . ?
S2 C23 B2 O2 -109.29(18) . . . . ?
C24 C23 B2 O4 -44.0(3) . . . . ?
S2 C23 B2 O4 131.45(16) . . . . ?
C21 C22 S1A C19 -1.00(19) . . . . ?
C20B C22 S1A C19 9(3) . . . . ?
C20A C19 S1A C22 -1.1(2) . . . . ?
C20B C19 S1A C22 -11(3) . . . . ?
B1 C19 S1A C22 -176.81(18) . . . . ?
S1B C19 S1A C22 7.8(2) . . . . ?
C20B C19 C20A C21 5.2(8) . . . . ?
B1 C19 C20A C21 178.5(2) . . . . ?
S1B C19 C20A C21 -139.6(11) . . . . ?
S1A C19 C20A C21 3.0(3) . . . . ?
C22 C21 C20A C19 -3.8(3) . . . . ?
S1B C21 C20A C19 147.8(10) . . . . ?
C22 C21 S1B C19 10.3(3) . . . . ?
C20A C21 S1B C19 -22.1(7) . . . . ?
C20A C19 S1B C21 30.3(9) . . . . ?
C20B C19 S1B C21 -6.3(8) . . . . ?
B1 C19 S1B C21 173.90(18) . . . . ?
S1A C19 S1B C21 -10.4(2) . . . . ?
C20A C19 C20B C22 -5.2(12) . . . . ?
B1 C19 C20B C22 -177.6(5) . . . . ?
S1B C19 C20B C22 2.7(14) . . . . ?
S1A C19 C20B C22 165(4) . . . . ?
C21 C22 C20B C19 3.4(13) . . . . ?
S1A C22 C20B C19 -167(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        63.99
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.047


data_CoNx3
_database_code_depnum_ccdc_archive 'CCDC 907843'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 B2 Co N6 O6 S2, C H Cl3'
_chemical_formula_sum            'C27 H31 B2 Cl3 Co N6 O6 S2'
_chemical_formula_weight         786.60
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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                   11.1528(8)
_cell_length_b                   18.4231(14)
_cell_length_c                   15.9011(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.971(2)
_cell_angle_gamma                90.00
_cell_volume                     3265.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1346
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.89
_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_special_details           
;
?
;
_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       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32200
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7887
_reflns_number_gt                5580
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7887
_refine_ls_number_parameters     416
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
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
Co1 Co 0.76907(3) 0.046775(17) 0.82162(2) 0.01060(8) Uani 1 1 d . . .
S2 S 1.17950(6) 0.23292(4) 0.85412(5) 0.02219(17) Uani 1 1 d . . .
N1 N 0.79941(19) -0.05300(10) 0.83785(13) 0.0119(4) Uani 1 1 d . . .
N2 N 0.93404(18) 0.04944(11) 0.85749(13) 0.0128(4) Uani 1 1 d . . .
N3 N 0.61079(18) 0.03449(10) 0.86219(13) 0.0128(4) Uani 1 1 d . . .
N4 N 0.74392(19) 0.13877(10) 0.87049(13) 0.0118(4) Uani 1 1 d . . .
N5 N 0.68354(19) 0.01044(11) 0.70852(13) 0.0135(5) Uani 1 1 d . . .
N6 N 0.83294(19) 0.11038(11) 0.72222(13) 0.0131(4) Uani 1 1 d . . .
O1 O 0.71478(16) -0.10618(9) 0.82697(11) 0.0141(4) Uani 1 1 d . . .
O2 O 1.00330(15) 0.11105(9) 0.86194(11) 0.0157(4) Uani 1 1 d . . .
O3 O 0.54132(16) -0.02617(9) 0.84943(11) 0.0150(4) Uani 1 1 d . . .
O4 O 0.82907(15) 0.19283(9) 0.87512(11) 0.0137(4) Uani 1 1 d . . .
O5 O 0.60742(16) -0.04850(9) 0.70576(11) 0.0146(4) Uani 1 1 d . . .
O6 O 0.91076(15) 0.16791(9) 0.73571(11) 0.0138(4) Uani 1 1 d . . .
C1 C 0.9060(2) -0.07285(13) 0.86496(15) 0.0128(5) Uani 1 1 d . . .
C2 C 0.9870(2) -0.01201(13) 0.87464(15) 0.0131(5) Uani 1 1 d . . .
C3 C 1.1171(2) -0.02055(14) 0.89863(17) 0.0173(6) Uani 1 1 d . . .
H3A H 1.1405 0.0165 0.9413 0.021 Uiso 1 1 calc R . .
H3B H 1.1657 -0.0125 0.8485 0.021 Uiso 1 1 calc R . .
C4 C 1.1430(3) -0.09598(14) 0.93414(19) 0.0235(6) Uani 1 1 d . . .
H4A H 1.2306 -0.1046 0.9351 0.028 Uiso 1 1 calc R . .
H4B H 1.1164 -0.0982 0.9928 0.028 Uiso 1 1 calc R . .
C5 C 1.0810(3) -0.15499(15) 0.8836(2) 0.0277(7) Uani 1 1 d . . .
H5A H 1.1059 -0.2028 0.9066 0.033 Uiso 1 1 calc R . .
H5B H 1.1067 -0.1524 0.8247 0.033 Uiso 1 1 calc R . .
C6 C 0.9440(2) -0.14907(13) 0.88445(18) 0.0179(6) Uani 1 1 d . . .
H6A H 0.9075 -0.1825 0.8421 0.022 Uiso 1 1 calc R . .
H6B H 0.9158 -0.1632 0.9405 0.022 Uiso 1 1 calc R . .
C7 C 0.5618(2) 0.08949(13) 0.89927(15) 0.0119(5) Uani 1 1 d . . .
C8 C 0.6422(2) 0.15124(13) 0.90542(15) 0.0115(5) Uani 1 1 d . . .
C9 C 0.6084(2) 0.22046(13) 0.94784(17) 0.0167(6) Uani 1 1 d . . .
H9A H 0.6378 0.2623 0.9154 0.020 Uiso 1 1 calc R . .
H9B H 0.6467 0.2223 1.0049 0.020 Uiso 1 1 calc R . .
C10 C 0.4719(2) 0.22546(14) 0.95418(18) 0.0184(6) Uani 1 1 d . . .
H10A H 0.4518 0.2667 0.9910 0.022 Uiso 1 1 calc R . .
H10B H 0.4352 0.2348 0.8976 0.022 Uiso 1 1 calc R . .
C11 C 0.4203(3) 0.15577(14) 0.98954(17) 0.0185(6) Uani 1 1 d . . .
H11A H 0.3337 0.1627 0.9989 0.022 Uiso 1 1 calc R . .
H11B H 0.4606 0.1449 1.0445 0.022 Uiso 1 1 calc R . .
C12 C 0.4367(2) 0.09182(14) 0.93007(17) 0.0160(6) Uani 1 1 d . . .
H12A H 0.4193 0.0460 0.9598 0.019 Uiso 1 1 calc R . .
H12B H 0.3793 0.0962 0.8815 0.019 Uiso 1 1 calc R . .
C13 C 0.7064(2) 0.04008(13) 0.63781(16) 0.0129(5) Uani 1 1 d . . .
C14 C 0.7923(2) 0.10099(13) 0.64609(16) 0.0128(5) Uani 1 1 d . . .
C15 C 0.8224(3) 0.14655(14) 0.57201(16) 0.0174(6) Uani 1 1 d . . .
H15A H 0.9097 0.1565 0.5739 0.021 Uiso 1 1 calc R . .
H15B H 0.7800 0.1936 0.5754 0.021 Uiso 1 1 calc R . .
C16 C 0.7877(3) 0.10989(15) 0.48872(17) 0.0219(6) Uani 1 1 d . . .
H16A H 0.8452 0.0703 0.4779 0.026 Uiso 1 1 calc R . .
H16B H 0.7927 0.1456 0.4425 0.026 Uiso 1 1 calc R . .
C17 C 0.6610(3) 0.07892(15) 0.48953(17) 0.0241(7) Uani 1 1 d . . .
H17A H 0.6378 0.0604 0.4328 0.029 Uiso 1 1 calc R . .
H17B H 0.6040 0.1178 0.5039 0.029 Uiso 1 1 calc R . .
C18 C 0.6543(3) 0.01739(14) 0.55374(16) 0.0211(6) Uani 1 1 d . . .
H18A H 0.5695 0.0030 0.5597 0.025 Uiso 1 1 calc R . .
H18B H 0.6987 -0.0253 0.5332 0.025 Uiso 1 1 calc R . .
C19 C 0.5119(2) -0.14920(13) 0.78508(16) 0.0135(5) Uani 1 1 d D . .
C23 C 1.0269(2) 0.24438(13) 0.84011(16) 0.0133(5) Uani 1 1 d . . .
C24 C 1.0015(2) 0.31703(13) 0.83875(16) 0.0165(6) Uani 1 1 d . . .
H24A H 0.9222 0.3354 0.8319 0.020 Uiso 1 1 calc R . .
C25 C 1.1034(2) 0.36261(14) 0.84843(16) 0.0174(6) Uani 1 1 d . . .
H25A H 1.0995 0.4141 0.8489 0.021 Uiso 1 1 calc R . .
C26 C 1.2074(3) 0.32443(14) 0.85700(17) 0.0196(6) Uani 1 1 d . . .
H26A H 1.2848 0.3455 0.8637 0.024 Uiso 1 1 calc R . .
B1 B 0.5966(3) -0.08049(15) 0.79142(19) 0.0135(6) Uani 1 1 d . A .
B2 B 0.9395(3) 0.17700(15) 0.82806(19) 0.0132(6) Uani 1 1 d . . .
C1S C 0.1908(3) 0.10046(16) 0.6706(2) 0.0306(7) Uani 1 1 d . . .
H1SA H 0.1641 0.1332 0.7165 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.09081(8) 0.02703(4) 0.66164(5) 0.0354(2) Uani 1 1 d . . .
Cl2 Cl 0.33627(8) 0.06850(5) 0.69755(6) 0.0423(2) Uani 1 1 d . . .
Cl3 Cl 0.19133(9) 0.15008(5) 0.57629(6) 0.0479(2) Uani 1 1 d . . .
S1A S 0.36052(10) -0.14098(5) 0.76799(7) 0.0172(2) Uiso 0.70 1 d P A 1
C20A C 0.5398(4) -0.2196(2) 0.7944(3) 0.0259(12) Uiso 0.70 1 d PD A 1
H20A H 0.6207 -0.2350 0.8030 0.031 Uiso 0.70 1 calc PR A 1
C21A C 0.4394(5) -0.2726(4) 0.7910(6) 0.0206(12) Uiso 0.70 1 d PD A 1
H21A H 0.4447 -0.3239 0.7966 0.025 Uiso 0.70 1 calc PR A 1
C22A C 0.3392(6) -0.2326(3) 0.7780(4) 0.0169(12) Uiso 0.70 1 d PD A 1
H22A H 0.2617 -0.2540 0.7747 0.020 Uiso 0.70 1 calc PR A 1
S1B S 0.5663(2) -0.23560(15) 0.79875(18) 0.0172(2) Uiso 0.30 1 d P A 2
C20B C 0.3885(5) -0.1524(6) 0.7810(7) 0.0259(12) Uiso 0.30 1 d PD A 2
H20B H 0.3401 -0.1103 0.7861 0.031 Uiso 0.30 1 calc PR A 2
C22B C 0.4344(13) -0.2664(9) 0.7857(14) 0.0169(12) Uiso 0.30 1 d PD A 2
H22B H 0.4243 -0.3174 0.7907 0.020 Uiso 0.30 1 calc PR A 2
C21B C 0.3350(14) -0.2266(6) 0.7681(11) 0.0206(12) Uiso 0.30 1 d PD A 2
H21B H 0.2556 -0.2411 0.7524 0.025 Uiso 0.30 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.00916(17) 0.00858(15) 0.01402(17) -0.00042(13) -0.00023(13) 0.00014(13)
S2 0.0110(3) 0.0149(3) 0.0404(4) -0.0015(3) -0.0033(3) -0.0014(3)
N1 0.0133(11) 0.0093(10) 0.0130(11) -0.0003(8) 0.0010(9) -0.0022(8)
N2 0.0096(11) 0.0114(10) 0.0175(11) -0.0004(8) -0.0001(9) -0.0011(8)
N3 0.0090(11) 0.0100(10) 0.0194(11) -0.0020(8) -0.0002(9) -0.0012(8)
N4 0.0100(11) 0.0101(10) 0.0152(11) -0.0001(8) -0.0025(9) -0.0016(8)
N5 0.0135(12) 0.0087(10) 0.0181(11) -0.0004(8) -0.0015(9) -0.0018(8)
N6 0.0115(11) 0.0108(10) 0.0170(11) -0.0004(8) 0.0009(9) -0.0018(8)
O1 0.0130(10) 0.0097(8) 0.0193(10) -0.0001(7) -0.0004(8) -0.0029(7)
O2 0.0107(9) 0.0102(8) 0.0259(10) 0.0002(7) -0.0025(8) -0.0015(7)
O3 0.0128(10) 0.0108(8) 0.0215(10) -0.0038(7) 0.0030(8) -0.0038(7)
O4 0.0089(9) 0.0103(8) 0.0217(10) -0.0030(7) -0.0001(8) -0.0030(7)
O5 0.0160(10) 0.0109(8) 0.0168(9) 0.0001(7) -0.0016(8) -0.0054(7)
O6 0.0130(10) 0.0112(8) 0.0169(9) -0.0009(7) -0.0008(8) -0.0043(7)
C1 0.0129(13) 0.0124(12) 0.0130(12) 0.0003(10) 0.0010(11) 0.0023(10)
C2 0.0133(14) 0.0150(12) 0.0111(12) 0.0017(10) 0.0023(10) 0.0018(10)
C3 0.0132(14) 0.0169(13) 0.0219(14) -0.0008(11) -0.0004(12) 0.0040(11)
C4 0.0186(16) 0.0230(14) 0.0286(16) 0.0025(12) -0.0028(13) 0.0065(12)
C5 0.0232(17) 0.0186(14) 0.0407(19) -0.0011(13) -0.0058(14) 0.0061(12)
C6 0.0193(15) 0.0121(12) 0.0223(14) 0.0027(10) -0.0003(12) 0.0026(11)
C7 0.0109(13) 0.0125(12) 0.0122(12) 0.0020(9) -0.0006(10) 0.0014(10)
C8 0.0111(13) 0.0120(12) 0.0114(12) 0.0004(9) -0.0008(10) 0.0034(10)
C9 0.0145(14) 0.0150(12) 0.0205(14) -0.0053(10) 0.0014(11) 0.0028(10)
C10 0.0175(15) 0.0154(13) 0.0223(14) -0.0026(11) 0.0021(12) 0.0037(11)
C11 0.0160(15) 0.0203(14) 0.0195(14) -0.0019(11) 0.0061(12) 0.0023(11)
C12 0.0137(14) 0.0160(12) 0.0185(14) -0.0011(10) 0.0021(11) 0.0004(10)
C13 0.0117(13) 0.0121(12) 0.0148(13) 0.0005(10) 0.0002(10) 0.0039(10)
C14 0.0103(13) 0.0108(11) 0.0172(13) 0.0001(10) 0.0000(11) 0.0027(10)
C15 0.0199(15) 0.0146(12) 0.0177(14) 0.0027(10) 0.0015(12) -0.0010(11)
C16 0.0301(17) 0.0201(14) 0.0157(14) 0.0009(11) 0.0051(12) -0.0027(12)
C17 0.0345(18) 0.0233(14) 0.0142(14) 0.0031(11) -0.0049(13) -0.0075(13)
C18 0.0308(17) 0.0160(13) 0.0162(14) -0.0020(11) -0.0028(12) -0.0070(12)
C19 0.0120(13) 0.0156(12) 0.0130(12) -0.0007(10) 0.0024(11) -0.0004(10)
C23 0.0109(13) 0.0158(12) 0.0133(12) 0.0005(10) 0.0005(10) -0.0002(10)
C24 0.0135(14) 0.0154(12) 0.0204(14) -0.0011(10) -0.0010(11) -0.0001(10)
C25 0.0202(15) 0.0118(12) 0.0202(14) -0.0024(10) 0.0022(12) -0.0035(11)
C26 0.0192(15) 0.0158(13) 0.0239(15) -0.0014(11) -0.0010(12) -0.0064(11)
B1 0.0128(15) 0.0121(13) 0.0157(15) -0.0003(11) 0.0004(12) -0.0009(11)
B2 0.0109(15) 0.0113(13) 0.0175(15) 0.0007(11) -0.0004(12) -0.0005(11)
C1S 0.037(2) 0.0269(16) 0.0277(17) -0.0057(13) 0.0021(15) -0.0023(14)
Cl1 0.0302(5) 0.0324(4) 0.0441(5) -0.0088(3) 0.0085(4) -0.0018(3)
Cl2 0.0364(5) 0.0473(5) 0.0422(5) -0.0022(4) -0.0114(4) -0.0045(4)
Cl3 0.0477(6) 0.0505(5) 0.0459(5) 0.0176(4) 0.0055(5) 0.0059(4)
_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
Co1 N1 1.885(2) . ?
Co1 N4 1.889(2) . ?
Co1 N2 1.908(2) . ?
Co1 N3 1.914(2) . ?
Co1 N6 2.111(2) . ?
Co1 N5 2.115(2) . ?
S2 C26 1.715(3) . ?
S2 C23 1.722(3) . ?
N1 C1 1.303(3) . ?
N1 O1 1.367(2) . ?
N2 C2 1.301(3) . ?
N2 O2 1.373(3) . ?
N3 C7 1.302(3) . ?
N3 O3 1.371(2) . ?
N4 C8 1.301(3) . ?
N4 O4 1.376(2) . ?
N5 C13 1.283(3) . ?
N5 O5 1.378(3) . ?
N6 C14 1.290(3) . ?
N6 O6 1.382(2) . ?
O1 B1 1.493(3) . ?
O2 B2 1.499(3) . ?
O3 B1 1.507(3) . ?
O4 B2 1.492(4) . ?
O5 B1 1.493(3) . ?
O6 B2 1.502(3) . ?
C1 C2 1.444(3) . ?
C1 C6 1.496(3) . ?
C2 C3 1.496(3) . ?
C3 C4 1.524(4) . ?
C4 C5 1.506(4) . ?
C5 C6 1.532(4) . ?
C7 C8 1.450(3) . ?
C7 C12 1.495(4) . ?
C8 C9 1.497(3) . ?
C9 C10 1.532(4) . ?
C10 C11 1.523(4) . ?
C11 C12 1.526(3) . ?
C13 C14 1.479(3) . ?
C13 C18 1.499(3) . ?
C14 C15 1.494(3) . ?
C15 C16 1.525(4) . ?
C16 C17 1.525(4) . ?
C17 C18 1.529(4) . ?
C19 C20A 1.341(4) . ?
C19 C20B 1.377(5) . ?
C19 B1 1.581(4) . ?
C19 S1A 1.707(3) . ?
C19 S1B 1.715(4) . ?
C23 C24 1.368(3) . ?
C23 B2 1.585(4) . ?
C24 C25 1.418(4) . ?
C25 C26 1.359(4) . ?
C1S Cl1 1.756(3) . ?
C1S Cl3 1.757(3) . ?
C1S Cl2 1.765(3) . ?
S1A C22A 1.714(5) . ?
C20A C21A 1.486(5) . ?
C21A C22A 1.348(4) . ?
S1B C22B 1.583(14) . ?
C20B C21B 1.503(5) . ?
C22B C21B 1.350(5) . ?
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 Co1 N4 147.87(9) . . ?
N1 Co1 N2 79.48(9) . . ?
N4 Co1 N2 90.53(9) . . ?
N1 Co1 N3 90.11(9) . . ?
N4 Co1 N3 79.38(9) . . ?
N2 Co1 N3 142.51(9) . . ?
N1 Co1 N6 125.46(9) . . ?
N4 Co1 N6 82.45(9) . . ?
N2 Co1 N6 82.11(9) . . ?
N3 Co1 N6 131.07(8) . . ?
N1 Co1 N5 83.19(8) . . ?
N4 Co1 N5 124.37(8) . . ?
N2 Co1 N5 131.63(9) . . ?
N3 Co1 N5 81.66(9) . . ?
N6 Co1 N5 72.12(8) . . ?
C26 S2 C23 93.46(13) . . ?
C1 N1 O1 117.30(19) . . ?
C1 N1 Co1 118.45(17) . . ?
O1 N1 Co1 124.16(15) . . ?
C2 N2 O2 117.3(2) . . ?
C2 N2 Co1 117.78(17) . . ?
O2 N2 Co1 124.85(15) . . ?
C7 N3 O3 117.2(2) . . ?
C7 N3 Co1 117.84(17) . . ?
O3 N3 Co1 124.73(15) . . ?
C8 N4 O4 117.4(2) . . ?
C8 N4 Co1 118.55(17) . . ?
O4 N4 Co1 124.00(16) . . ?
C13 N5 O5 116.6(2) . . ?
C13 N5 Co1 120.85(17) . . ?
O5 N5 Co1 122.39(15) . . ?
C14 N6 O6 116.6(2) . . ?
C14 N6 Co1 120.78(17) . . ?
O6 N6 Co1 122.40(14) . . ?
N1 O1 B1 114.66(18) . . ?
N2 O2 B2 113.11(18) . . ?
N3 O3 B1 112.99(19) . . ?
N4 O4 B2 114.32(18) . . ?
N5 O5 B1 110.54(18) . . ?
N6 O6 B2 110.45(18) . . ?
N1 C1 C2 112.2(2) . . ?
N1 C1 C6 125.5(2) . . ?
C2 C1 C6 122.3(2) . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 C3 125.0(2) . . ?
C1 C2 C3 122.9(2) . . ?
C2 C3 C4 111.1(2) . . ?
C5 C4 C3 112.5(2) . . ?
C4 C5 C6 112.5(2) . . ?
C1 C6 C5 109.9(2) . . ?
N3 C7 C8 111.9(2) . . ?
N3 C7 C12 125.6(2) . . ?
C8 C7 C12 122.5(2) . . ?
N4 C8 C7 112.3(2) . . ?
N4 C8 C9 125.4(2) . . ?
C7 C8 C9 122.3(2) . . ?
C8 C9 C10 110.3(2) . . ?
C11 C10 C9 111.3(2) . . ?
C10 C11 C12 111.5(2) . . ?
C7 C12 C11 111.0(2) . . ?
N5 C13 C14 113.1(2) . . ?
N5 C13 C18 125.5(2) . . ?
C14 C13 C18 121.4(2) . . ?
N6 C14 C13 113.0(2) . . ?
N6 C14 C15 125.7(2) . . ?
C13 C14 C15 121.2(2) . . ?
C14 C15 C16 112.3(2) . . ?
C15 C16 C17 111.5(2) . . ?
C16 C17 C18 110.5(2) . . ?
C13 C18 C17 111.2(2) . . ?
C20A C19 C20B 101.1(5) . . ?
C20A C19 B1 129.1(3) . . ?
C20B C19 B1 129.2(5) . . ?
C20A C19 S1A 109.2(3) . . ?
C20B C19 S1A 9.9(5) . . ?
B1 C19 S1A 121.65(18) . . ?
C20A C19 S1B 7.3(2) . . ?
C20B C19 S1B 108.4(5) . . ?
B1 C19 S1B 121.8(2) . . ?
S1A C19 S1B 116.51(17) . . ?
C24 C23 B2 129.6(2) . . ?
C24 C23 S2 108.98(19) . . ?
B2 C23 S2 121.34(18) . . ?
C23 C24 C25 114.4(2) . . ?
C26 C25 C24 112.5(2) . . ?
C25 C26 S2 110.7(2) . . ?
O5 B1 O1 111.9(2) . . ?
O5 B1 O3 110.1(2) . . ?
O1 B1 O3 110.7(2) . . ?
O5 B1 C19 109.0(2) . . ?
O1 B1 C19 106.8(2) . . ?
O3 B1 C19 108.3(2) . . ?
O4 B2 O2 111.6(2) . . ?
O4 B2 O6 111.1(2) . . ?
O2 B2 O6 110.1(2) . . ?
O4 B2 C23 107.5(2) . . ?
O2 B2 C23 108.0(2) . . ?
O6 B2 C23 108.4(2) . . ?
Cl1 C1S Cl3 110.62(17) . . ?
Cl1 C1S Cl2 109.79(17) . . ?
Cl3 C1S Cl2 110.56(19) . . ?
C19 S1A C22A 92.1(2) . . ?
C19 C20A C21A 117.4(4) . . ?
C22A C21A C20A 105.4(5) . . ?
C21A C22A S1A 115.8(5) . . ?
C22B S1B C19 89.6(6) . . ?
C19 C20B C21B 115.9(9) . . ?
C21B C22B S1B 125.8(12) . . ?
C22B C21B C20B 98.4(12) . . ?
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
N4 Co1 N1 C1 -72.5(3) . . . . ?
N2 Co1 N1 C1 1.41(19) . . . . ?
N3 Co1 N1 C1 -142.4(2) . . . . ?
N6 Co1 N1 C1 73.7(2) . . . . ?
N5 Co1 N1 C1 136.1(2) . . . . ?
N4 Co1 N1 O1 104.2(2) . . . . ?
N2 Co1 N1 O1 178.0(2) . . . . ?
N3 Co1 N1 O1 34.26(19) . . . . ?
N6 Co1 N1 O1 -109.64(18) . . . . ?
N5 Co1 N1 O1 -47.33(18) . . . . ?
N1 Co1 N2 C2 0.26(19) . . . . ?
N4 Co1 N2 C2 149.5(2) . . . . ?
N3 Co1 N2 C2 76.4(2) . . . . ?
N6 Co1 N2 C2 -128.2(2) . . . . ?
N5 Co1 N2 C2 -70.7(2) . . . . ?
N1 Co1 N2 O2 176.3(2) . . . . ?
N4 Co1 N2 O2 -34.45(19) . . . . ?
N3 Co1 N2 O2 -107.6(2) . . . . ?
N6 Co1 N2 O2 47.85(19) . . . . ?
N5 Co1 N2 O2 105.32(19) . . . . ?
N1 Co1 N3 C7 150.84(19) . . . . ?
N4 Co1 N3 C7 1.38(18) . . . . ?
N2 Co1 N3 C7 78.1(2) . . . . ?
N6 Co1 N3 C7 -68.7(2) . . . . ?
N5 Co1 N3 C7 -126.07(19) . . . . ?
N1 Co1 N3 O3 -34.45(18) . . . . ?
N4 Co1 N3 O3 176.09(19) . . . . ?
N2 Co1 N3 O3 -107.1(2) . . . . ?
N6 Co1 N3 O3 106.01(18) . . . . ?
N5 Co1 N3 O3 48.65(18) . . . . ?
N1 Co1 N4 C8 -73.1(2) . . . . ?
N2 Co1 N4 C8 -143.90(19) . . . . ?
N3 Co1 N4 C8 -0.23(18) . . . . ?
N6 Co1 N4 C8 134.12(19) . . . . ?
N5 Co1 N4 C8 71.9(2) . . . . ?
N1 Co1 N4 O4 103.7(2) . . . . ?
N2 Co1 N4 O4 32.87(18) . . . . ?
N3 Co1 N4 O4 176.54(19) . . . . ?
N6 Co1 N4 O4 -49.10(17) . . . . ?
N5 Co1 N4 O4 -111.33(17) . . . . ?
N1 Co1 N5 C13 -130.7(2) . . . . ?
N4 Co1 N5 C13 67.2(2) . . . . ?
N2 Co1 N5 C13 -61.3(2) . . . . ?
N3 Co1 N5 C13 138.2(2) . . . . ?
N6 Co1 N5 C13 0.06(19) . . . . ?
N1 Co1 N5 O5 45.00(17) . . . . ?
N4 Co1 N5 O5 -117.10(17) . . . . ?
N2 Co1 N5 O5 114.38(18) . . . . ?
N3 Co1 N5 O5 -46.11(17) . . . . ?
N6 Co1 N5 O5 175.72(19) . . . . ?
N1 Co1 N6 C14 69.6(2) . . . . ?
N4 Co1 N6 C14 -127.7(2) . . . . ?
N2 Co1 N6 C14 140.7(2) . . . . ?
N3 Co1 N6 C14 -59.0(2) . . . . ?
N5 Co1 N6 C14 2.13(19) . . . . ?
N1 Co1 N6 O6 -116.51(17) . . . . ?
N4 Co1 N6 O6 46.13(17) . . . . ?
N2 Co1 N6 O6 -45.46(17) . . . . ?
N3 Co1 N6 O6 114.91(17) . . . . ?
N5 Co1 N6 O6 176.00(19) . . . . ?
C1 N1 O1 B1 -176.8(2) . . . . ?
Co1 N1 O1 B1 6.5(3) . . . . ?
C2 N2 O2 B2 170.8(2) . . . . ?
Co1 N2 O2 B2 -5.2(3) . . . . ?
C7 N3 O3 B1 168.5(2) . . . . ?
Co1 N3 O3 B1 -6.3(3) . . . . ?
C8 N4 O4 B2 -175.5(2) . . . . ?
Co1 N4 O4 B2 7.7(3) . . . . ?
C13 N5 O5 B1 175.7(2) . . . . ?
Co1 N5 O5 B1 -0.1(2) . . . . ?
C14 N6 O6 B2 173.8(2) . . . . ?
Co1 N6 O6 B2 -0.4(2) . . . . ?
O1 N1 C1 C2 -179.5(2) . . . . ?
Co1 N1 C1 C2 -2.6(3) . . . . ?
O1 N1 C1 C6 0.6(4) . . . . ?
Co1 N1 C1 C6 177.4(2) . . . . ?
O2 N2 C2 C1 -178.0(2) . . . . ?
Co1 N2 C2 C1 -1.7(3) . . . . ?
O2 N2 C2 C3 -0.1(4) . . . . ?
Co1 N2 C2 C3 176.2(2) . . . . ?
N1 C1 C2 N2 2.7(3) . . . . ?
C6 C1 C2 N2 -177.4(2) . . . . ?
N1 C1 C2 C3 -175.3(2) . . . . ?
C6 C1 C2 C3 4.7(4) . . . . ?
N2 C2 C3 C4 166.6(2) . . . . ?
C1 C2 C3 C4 -15.7(4) . . . . ?
C2 C3 C4 C5 43.8(3) . . . . ?
C3 C4 C5 C6 -63.2(3) . . . . ?
N1 C1 C6 C5 159.7(3) . . . . ?
C2 C1 C6 C5 -20.2(4) . . . . ?
C4 C5 C6 C1 48.5(3) . . . . ?
O3 N3 C7 C8 -177.23(19) . . . . ?
Co1 N3 C7 C8 -2.1(3) . . . . ?
O3 N3 C7 C12 0.8(4) . . . . ?
Co1 N3 C7 C12 175.91(19) . . . . ?
O4 N4 C8 C7 -177.78(19) . . . . ?
Co1 N4 C8 C7 -0.8(3) . . . . ?
O4 N4 C8 C9 2.1(3) . . . . ?
Co1 N4 C8 C9 179.11(19) . . . . ?
N3 C7 C8 N4 1.8(3) . . . . ?
C12 C7 C8 N4 -176.3(2) . . . . ?
N3 C7 C8 C9 -178.1(2) . . . . ?
C12 C7 C8 C9 3.8(4) . . . . ?
N4 C8 C9 C10 160.6(2) . . . . ?
C7 C8 C9 C10 -19.5(3) . . . . ?
C8 C9 C10 C11 49.0(3) . . . . ?
C9 C10 C11 C12 -65.4(3) . . . . ?
N3 C7 C12 C11 165.2(2) . . . . ?
C8 C7 C12 C11 -16.9(3) . . . . ?
C10 C11 C12 C7 46.5(3) . . . . ?
O5 N5 C13 C14 -177.75(19) . . . . ?
Co1 N5 C13 C14 -1.8(3) . . . . ?
O5 N5 C13 C18 2.1(4) . . . . ?
Co1 N5 C13 C18 178.0(2) . . . . ?
O6 N6 C14 C13 -177.87(19) . . . . ?
Co1 N6 C14 C13 -3.7(3) . . . . ?
O6 N6 C14 C15 0.2(4) . . . . ?
Co1 N6 C14 C15 174.40(19) . . . . ?
N5 C13 C14 N6 3.5(3) . . . . ?
C18 C13 C14 N6 -176.4(2) . . . . ?
N5 C13 C14 C15 -174.7(2) . . . . ?
C18 C13 C14 C15 5.4(4) . . . . ?
N6 C14 C15 C16 164.5(3) . . . . ?
C13 C14 C15 C16 -17.6(3) . . . . ?
C14 C15 C16 C17 46.9(3) . . . . ?
C15 C16 C17 C18 -65.4(3) . . . . ?
N5 C13 C18 C17 158.4(3) . . . . ?
C14 C13 C18 C17 -21.7(4) . . . . ?
C16 C17 C18 C13 50.5(3) . . . . ?
C26 S2 C23 C24 -0.5(2) . . . . ?
C26 S2 C23 B2 177.5(2) . . . . ?
B2 C23 C24 C25 -177.5(3) . . . . ?
S2 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 S2 -0.6(3) . . . . ?
C23 S2 C26 C25 0.6(2) . . . . ?
N5 O5 B1 O1 -60.5(2) . . . . ?
N5 O5 B1 O3 63.0(2) . . . . ?
N5 O5 B1 C19 -178.30(19) . . . . ?
N1 O1 B1 O5 61.7(3) . . . . ?
N1 O1 B1 O3 -61.5(3) . . . . ?
N1 O1 B1 C19 -179.2(2) . . . . ?
N3 O3 B1 O5 -63.6(2) . . . . ?
N3 O3 B1 O1 60.6(3) . . . . ?
N3 O3 B1 C19 177.32(19) . . . . ?
C20A C19 B1 O5 110.1(4) . . . . ?
C20B C19 B1 O5 -80.6(7) . . . . ?
S1A C19 B1 O5 -72.6(3) . . . . ?
S1B C19 B1 O5 109.8(2) . . . . ?
C20A C19 B1 O1 -10.9(5) . . . . ?
C20B C19 B1 O1 158.4(7) . . . . ?
S1A C19 B1 O1 166.37(18) . . . . ?
S1B C19 B1 O1 -11.2(3) . . . . ?
C20A C19 B1 O3 -130.1(4) . . . . ?
C20B C19 B1 O3 39.1(7) . . . . ?
S1A C19 B1 O3 47.1(3) . . . . ?
S1B C19 B1 O3 -130.5(2) . . . . ?
N4 O4 B2 O2 -61.8(2) . . . . ?
N4 O4 B2 O6 61.5(2) . . . . ?
N4 O4 B2 C23 179.97(18) . . . . ?
N2 O2 B2 O4 59.8(3) . . . . ?
N2 O2 B2 O6 -64.0(3) . . . . ?
N2 O2 B2 C23 177.8(2) . . . . ?
N6 O6 B2 O4 -61.1(2) . . . . ?
N6 O6 B2 O2 63.1(3) . . . . ?
N6 O6 B2 C23 -178.97(19) . . . . ?
C24 C23 B2 O4 -41.6(4) . . . . ?
S2 C23 B2 O4 140.91(18) . . . . ?
C24 C23 B2 O2 -162.1(3) . . . . ?
S2 C23 B2 O2 20.4(3) . . . . ?
C24 C23 B2 O6 78.6(3) . . . . ?
S2 C23 B2 O6 -98.9(2) . . . . ?
C20A C19 S1A C22A 2.1(4) . . . . ?
C20B C19 S1A C22A -34(3) . . . . ?
B1 C19 S1A C22A -175.6(3) . . . . ?
S1B C19 S1A C22A 2.1(3) . . . . ?
C20B C19 C20A C21A 4.2(8) . . . . ?
B1 C19 C20A C21A 175.8(5) . . . . ?
S1A C19 C20A C21A -1.8(7) . . . . ?
S1B C19 C20A C21A 178(3) . . . . ?
C19 C20A C21A C22A 0.2(9) . . . . ?
C20A C21A C22A S1A 1.5(9) . . . . ?
C19 S1A C22A C21A -2.2(6) . . . . ?
C20A C19 S1B C22B 1(2) . . . . ?
C20B C19 S1B C22B 7.1(10) . . . . ?
B1 C19 S1B C22B 178.6(9) . . . . ?
S1A C19 S1B C22B 0.9(9) . . . . ?
C20A C19 C20B C21B -13.4(12) . . . . ?
B1 C19 C20B C21B 175.1(8) . . . . ?
S1A C19 C20B C21B 132(3) . . . . ?
S1B C19 C20B C21B -14.2(12) . . . . ?
C19 S1B C22B C21B 2(2) . . . . ?
S1B C22B C21B C20B -9(2) . . . . ?
C19 C20B C21B C22B 14.2(18) . . . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.084