# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mmfe1
_database_code_depnum_ccdc_archive 'CCDC 971157'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cl2 Fe N5 O3 +, B F4 -, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H40 B Cl6 F4 Fe N5 O3'
_chemical_formula_weight         970.11

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7289(6)
_cell_length_b                   15.3978(4)
_cell_length_c                   17.4980(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.213(3)
_cell_angle_gamma                90
_cell_volume                     4226.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    44734
_cell_measurement_theta_min      1.681
_cell_measurement_theta_max      25.698

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44734
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7959
_reflns_number_gt                6992
_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       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+11.7229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7959
_refine_ls_number_parameters     593
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.113
_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_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
Fe1 Fe 0.63582(4) 0.77720(4) 0.80432(3) 0.02836(16) Uani 1 1 d . . . . .
Cl1 Cl 0.75652(6) 0.81091(7) 0.55518(5) 0.0364(2) Uani 1 1 d . . . . .
Cl2 Cl 0.37450(7) 0.74983(9) 0.63485(6) 0.0458(3) Uani 1 1 d . . . . .
N1 N 0.7421(2) 0.7624(2) 0.87141(18) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.6421(2) 0.6496(2) 0.79570(18) 0.0322(7) Uani 1 1 d . . . . .
N3 N 0.5780(2) 0.7636(2) 0.89698(19) 0.0352(8) Uani 1 1 d . . . . .
N4 N 0.6552(2) 0.9008(2) 0.82482(18) 0.0349(8) Uani 1 1 d . . . . .
N5 N 0.5928(2) 0.7821(2) 0.43735(19) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.68590(17) 0.79175(17) 0.70465(15) 0.0301(6) Uani 1 1 d . . . . .
O2 O 0.53069(18) 0.78425(19) 0.73980(15) 0.0337(6) Uani 1 1 d . . . . .
O3 O 0.44023(19) 0.7539(2) 0.47813(16) 0.0405(7) Uani 1 1 d . . . . .
C1 C 0.7859(3) 0.6850(3) 0.8403(2) 0.0340(9) Uani 1 1 d . . . . .
H1A H 0.8145 0.7013 0.7939 0.041 Uiso 1 1 calc R U . . .
H1B H 0.8294 0.6623 0.8790 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7192(3) 0.6176(3) 0.8212(2) 0.0329(9) Uani 1 1 d . . . . .
C3 C 0.7330(3) 0.5288(3) 0.8263(2) 0.0413(10) Uani 1 1 d . . . . .
H3 H 0.7873 0.5070 0.8444 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6670(4) 0.4719(3) 0.8047(3) 0.0494(12) Uani 1 1 d . . . . .
H4 H 0.6751 0.4109 0.8087 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5895(3) 0.5056(3) 0.7775(3) 0.0462(11) Uani 1 1 d . . . . .
H5E H 0.5438 0.4681 0.7610 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5790(3) 0.5945(3) 0.7745(2) 0.0402(10) Uani 1 1 d . . . . .
H6 H 0.5250 0.6174 0.7567 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7213(3) 0.7477(3) 0.9524(2) 0.0434(11) Uani 1 1 d . . . . .
H7A H 0.7461 0.6916 0.9706 0.052 Uiso 1 1 calc R U . . .
H7B H 0.7476 0.7942 0.9852 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6279(3) 0.7464(3) 0.9606(2) 0.0390(10) Uani 1 1 d . . . . .
C9 C 0.5937(4) 0.7284(4) 1.0293(3) 0.0628(16) Uani 1 1 d . . . . .
H9 H 0.6296 0.7145 1.0736 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5063(4) 0.7311(7) 1.0325(3) 0.103(3) Uani 1 1 d . . . . .
H10 H 0.4816 0.7206 1.0796 0.123 Uiso 1 1 calc R U . . .
C11 C 0.4551(4) 0.7490(7) 0.9669(3) 0.096(3) Uani 1 1 d . . . . .
H11 H 0.3947 0.7498 0.9677 0.116 Uiso 1 1 calc R U . . .
C12 C 0.4934(3) 0.7657(4) 0.9004(3) 0.0570(15) Uani 1 1 d . . . . .
H12 H 0.4586 0.7792 0.8553 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7928(3) 0.8432(3) 0.8643(3) 0.0397(10) Uani 1 1 d . . . . .
H13A H 0.8260 0.8396 0.8185 0.048 Uiso 1 1 calc R U . . .
H13B H 0.8333 0.8501 0.9099 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7338(3) 0.9195(3) 0.8574(2) 0.0382(10) Uani 1 1 d . . . . .
C15 C 0.7578(4) 1.0039(3) 0.8776(3) 0.0485(11) Uani 1 1 d . . . . .
H15 H 0.8126 1.0155 0.9020 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7003(4) 1.0705(3) 0.8615(3) 0.0540(13) Uani 1 1 d . . . . .
H16 H 0.7154 1.1288 0.8740 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6217(4) 1.0517(3) 0.8275(3) 0.0532(13) Uani 1 1 d . . . . .
H17 H 0.5816 1.0968 0.8157 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6014(3) 0.9668(3) 0.8105(3) 0.0458(11) Uani 1 1 d . . . . .
H18 H 0.5461 0.9544 0.7874 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6311(2) 0.7880(2) 0.6483(2) 0.0282(8) Uani 1 1 d . . . . .
C20 C 0.5410(3) 0.7783(3) 0.6678(2) 0.0298(8) Uani 1 1 d . . . . .
C21 C 0.4777(3) 0.7654(3) 0.6110(2) 0.0325(9) Uani 1 1 d . . . . .
C22 C 0.4944(3) 0.7648(3) 0.5325(2) 0.0327(9) Uani 1 1 d . . . . .
C23 C 0.5858(3) 0.7811(2) 0.5133(2) 0.0285(8) Uani 1 1 d . . . . .
C24 C 0.6506(3) 0.7933(3) 0.5709(2) 0.0291(8) Uani 1 1 d . . . . .
C25 C 0.6618(3) 0.8139(3) 0.3960(2) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.6752(3) 0.9027(4) 0.3937(3) 0.0491(12) Uani 1 1 d . . . . .
C27 C 0.7424(4) 0.9333(5) 0.3541(3) 0.0739(19) Uani 1 1 d . . . . .
H27 H 0.7528 0.9940 0.3523 0.089 Uiso 1 1 calc R U . . .
C28 C 0.7929(5) 0.8790(6) 0.3181(4) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.8395 0.9015 0.2927 0.102 Uiso 1 1 calc R U . . .
C29 C 0.7780(4) 0.7917(6) 0.3178(3) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.8137 0.7546 0.2908 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7098(3) 0.7542(4) 0.3572(2) 0.0489(12) Uani 1 1 d . . . . .
C31 C 0.6171(4) 0.9665(3) 0.4301(3) 0.0586(14) Uani 1 1 d . . . . .
H31 H 0.5880 0.9342 0.4704 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6638(6) 1.0423(5) 0.4694(4) 0.096(3) Uani 1 1 d . . . . .
H32A H 0.7086 1.0203 0.5062 0.145 Uiso 1 1 calc R U . . .
H32B H 0.6236 1.0774 0.4963 0.145 Uiso 1 1 calc R U . . .
H32C H 0.6896 1.0781 0.4310 0.145 Uiso 1 1 calc R U . . .
C33 C 0.5476(4) 0.9992(4) 0.3716(4) 0.0738(18) Uani 1 1 d . . . . .
H33A H 0.5738 1.0308 0.3308 0.111 Uiso 1 1 calc R U . . .
H33B H 0.5090 1.0379 0.3969 0.111 Uiso 1 1 calc R U . . .
H33C H 0.5153 0.9496 0.3495 0.111 Uiso 1 1 calc R U . . .
C34 C 0.6911(4) 0.6592(4) 0.3600(3) 0.0629(16) Uani 1 1 d . . . . .
H34 H 0.6277 0.6526 0.3588 0.075 Uiso 1 1 calc R U . . .
C35 C 0.7290(5) 0.6170(4) 0.4349(3) 0.0738(19) Uani 1 1 d . . . . .
H35A H 0.7913 0.6213 0.4374 0.111 Uiso 1 1 calc R U . . .
H35B H 0.7123 0.5557 0.4359 0.111 Uiso 1 1 calc R U . . .
H35C H 0.7076 0.6471 0.4789 0.111 Uiso 1 1 calc R U . . .
C36 C 0.7213(6) 0.6091(5) 0.2910(3) 0.105(3) Uani 1 1 d . . . . .
H36A H 0.6981 0.6365 0.2434 0.157 Uiso 1 1 calc R U . . .
H36B H 0.7013 0.5489 0.2927 0.157 Uiso 1 1 calc R U . . .
H36C H 0.7837 0.6099 0.2929 0.157 Uiso 1 1 calc R U . . .
B1A B 0.4800(11) 0.732(2) 0.247(2) 0.031(3) Uani 0.637(6) 1 d . . P A 1
F1A F 0.4947(4) 0.8111(3) 0.2865(4) 0.0637(14) Uani 0.637(6) 1 d . . P A 1
F2A F 0.4821(5) 0.6668(4) 0.3093(4) 0.0446(13) Uani 0.637(6) 1 d . . P A 1
F3A F 0.4030(6) 0.7308(13) 0.2005(9) 0.0379(17) Uani 0.637(6) 1 d . . P A 1
F4A F 0.5547(4) 0.7119(6) 0.2076(4) 0.070(2) Uani 0.637(6) 1 d . . P A 1
B1B B 0.500(3) 0.725(5) 0.246(4) 0.031(3) Uani 0.363(6) 1 d . . P A 2
F1B F 0.5291(7) 0.8062(6) 0.2423(6) 0.0637(14) Uani 0.363(6) 1 d . . P A 2
F2B F 0.4809(11) 0.7019(6) 0.3120(9) 0.0446(13) Uani 0.363(6) 1 d . . P A 2
F3B F 0.4227(15) 0.733(3) 0.2085(19) 0.0379(17) Uani 0.363(6) 1 d . . P A 2
F4B F 0.5340(9) 0.6689(11) 0.2015(8) 0.070(2) Uani 0.363(6) 1 d . . P A 2
C41A C 1.0193(15) 0.982(6) 0.5554(15) 0.067(7) Uani 0.25 1 d D . P B -3
H41C H 1.0317 0.9280 0.5848 0.081 Uiso 0.25 1 calc R U P B -3
H41D H 1.0246 1.0319 0.5911 0.081 Uiso 0.25 1 calc R U P B -3
Cl1A Cl 0.9145(7) 0.9780(7) 0.5089(8) 0.065(2) Uani 0.25 1 d D . P B -3
Cl2A Cl 1.0917(11) 0.9939(13) 0.4819(16) 0.086(2) Uani 0.25 1 d D . P B -3
C41B C 0.9860(15) 1.009(6) 0.4549(18) 0.067(7) Uani 0.25 1 d D . P C -4
H41E H 0.9937 0.9487 0.4379 0.081 Uiso 0.25 1 calc R U P C -4
H41F H 0.9802 1.0470 0.4090 0.081 Uiso 0.25 1 calc R U P C -4
Cl1B Cl 0.8925(7) 1.0175(12) 0.5069(11) 0.065(2) Uani 0.25 1 d D . P C -4
Cl2B Cl 1.0759(8) 1.0425(8) 0.5163(7) 0.086(2) Uani 0.25 1 d D . P C -4
C42 C 0.0141(10) 0.9535(10) 0.9634(8) 0.076(4) Uani 0.5 1 d . . P D -5
H42A H 0.0641 0.9143 0.9641 0.091 Uiso 0.5 1 calc R U P D -5
H42B H -0.0339 0.9242 0.9341 0.091 Uiso 0.5 1 calc R U P D -5
Cl21 Cl 0.0370(7) 1.0459(4) 0.9181(4) 0.144(3) Uani 0.5 1 d . . P D -5
Cl22 Cl -0.0122(8) 0.9692(6) 1.0547(5) 0.172(4) Uani 0.5 1 d . . P D -5
C43A C 0.6235(5) 0.9237(7) 0.1454(7) 0.117(5) Uani 0.880(6) 1 d D . P E 6
H43A H 0.5879 0.8742 0.1599 0.140 Uiso 0.880(6) 1 calc R U P E 6
H43B H 0.6312 0.9629 0.1902 0.140 Uiso 0.880(6) 1 calc R U P E 6
Cl3A Cl 0.72243(17) 0.88472(18) 0.12405(15) 0.0656(6) Uani 0.880(6) 1 d D . P E
6
Cl4A Cl 0.57078(18) 0.9788(2) 0.0709(4) 0.190(3) Uani 0.880(6) 1 d D . P E 6
Cl4B Cl 0.6007(14) 1.0178(16) 0.161(2) 0.190(3) Uani 0.120(6) 1 d D . P E 7
Cl3B Cl 0.7146(16) 0.8991(16) 0.1013(12) 0.0656(6) Uani 0.120(6) 1 d D . P E 7
C43B C 0.607(3) 0.908(4) 0.128(9) 0.117(5) Uani 0.120(6) 1 d D . P E 7
H43C H 0.5658 0.8972 0.0838 0.140 Uiso 0.120(6) 1 calc R U P E 7
H43D H 0.5963 0.8665 0.1695 0.140 Uiso 0.120(6) 1 calc R U P E 7
H5 H 0.547(3) 0.767(3) 0.419(3) 0.033(13) Uiso 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
Fe1 N3 1.927(3) . ?
Fe1 O2 1.936(3) . ?
Fe1 N4 1.957(4) . ?
Fe1 N2 1.973(4) . ?
Fe1 O1 1.978(3) . ?
Fe1 N1 1.984(3) . ?
Cl1 C24 1.730(4) . ?
Cl2 C21 1.722(4) . ?
N1 C13 1.488(6) . ?
N1 C7 1.495(5) . ?
N1 C1 1.498(5) . ?
N2 C6 1.338(6) . ?
N2 C2 1.353(5) . ?
N3 C12 1.338(6) . ?
N3 C8 1.340(5) . ?
N4 C18 1.336(6) . ?
N4 C14 1.353(6) . ?
N5 C23 1.342(5) . ?
N5 C25 1.434(6) . ?
O1 C19 1.263(5) . ?
O2 C20 1.285(5) . ?
O3 C22 1.241(5) . ?
C1 C2 1.497(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.389(7) . ?
C4 C5 1.378(7) . ?
C5 C6 1.379(7) . ?
C7 C8 1.486(7) . ?
C8 C9 1.381(6) . ?
C9 C10 1.379(9) . ?
C10 C11 1.382(9) . ?
C11 C12 1.373(7) . ?
C13 C14 1.497(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.383(7) . ?
C16 C17 1.363(8) . ?
C17 C18 1.373(7) . ?
C19 C24 1.411(5) . ?
C19 C20 1.490(5) . ?
C20 C21 1.368(6) . ?
C21 C22 1.418(5) . ?
C22 C23 1.521(6) . ?
C23 C24 1.392(5) . ?
C25 C26 1.385(7) . ?
C25 C30 1.396(6) . ?
C26 C27 1.389(8) . ?
C26 C31 1.513(8) . ?
C27 C28 1.342(11) . ?
C28 C29 1.364(11) . ?
C29 C30 1.438(9) . ?
C30 C34 1.494(9) . ?
C31 C32 1.517(9) . ?
C31 C33 1.527(8) . ?
C34 C36 1.537(7) . ?
C34 C35 1.543(7) . ?
B1A F3A 1.41(3) . ?
B1A F1A 1.42(4) . ?
B1A F4A 1.44(2) . ?
B1A F2A 1.48(4) . ?
B1B F2B 1.26(8) . ?
B1B F4B 1.31(7) . ?
B1B F1B 1.34(7) . ?
B1B F3B 1.35(5) . ?
C41A Cl1A 1.784(19) . ?
C41A Cl2A 1.788(19) . ?
C41B Cl2B 1.786(19) . ?
C41B Cl1B 1.789(18) . ?
C42 Cl21 1.680(15) . ?
C42 Cl22 1.697(15) . ?
C43A Cl4A 1.717(14) . ?
C43A Cl3A 1.733(7) . ?
Cl4B C43B 1.79(2) . ?
Cl3B C43B 1.79(2) . ?

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
N3 Fe1 O2 93.52(13) . . ?
N3 Fe1 N4 91.63(15) . . ?
O2 Fe1 N4 99.65(14) . . ?
N3 Fe1 N2 89.17(15) . . ?
O2 Fe1 N2 93.25(13) . . ?
N4 Fe1 N2 167.00(15) . . ?
N3 Fe1 O1 175.35(13) . . ?
O2 Fe1 O1 81.83(11) . . ?
N4 Fe1 O1 89.12(13) . . ?
N2 Fe1 O1 91.14(12) . . ?
N3 Fe1 N1 85.33(14) . . ?
O2 Fe1 N1 176.52(14) . . ?
N4 Fe1 N1 83.68(14) . . ?
N2 Fe1 N1 83.46(14) . . ?
O1 Fe1 N1 99.32(12) . . ?
C13 N1 C7 111.3(3) . . ?
C13 N1 C1 111.8(3) . . ?
C7 N1 C1 111.2(3) . . ?
C13 N1 Fe1 106.7(2) . . ?
C7 N1 Fe1 110.1(3) . . ?
C1 N1 Fe1 105.4(2) . . ?
C6 N2 C2 119.2(4) . . ?
C6 N2 Fe1 127.8(3) . . ?
C2 N2 Fe1 112.7(3) . . ?
C12 N3 C8 119.4(4) . . ?
C12 N3 Fe1 124.6(3) . . ?
C8 N3 Fe1 115.9(3) . . ?
C18 N4 C14 117.6(4) . . ?
C18 N4 Fe1 128.2(3) . . ?
C14 N4 Fe1 114.2(3) . . ?
C23 N5 C25 128.6(4) . . ?
C19 O1 Fe1 113.0(2) . . ?
C20 O2 Fe1 113.8(3) . . ?
C2 C1 N1 107.4(3) . . ?
N2 C2 C3 120.9(4) . . ?
N2 C2 C1 114.6(4) . . ?
C3 C2 C1 124.5(4) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 118.8(5) . . ?
C4 C5 C6 119.2(5) . . ?
N2 C6 C5 122.3(5) . . ?
C8 C7 N1 112.4(3) . . ?
N3 C8 C9 121.4(5) . . ?
N3 C8 C7 116.0(4) . . ?
C9 C8 C7 122.5(4) . . ?
C10 C9 C8 118.8(5) . . ?
C9 C10 C11 119.7(5) . . ?
C12 C11 C10 118.4(6) . . ?
N3 C12 C11 122.3(5) . . ?
N1 C13 C14 109.2(4) . . ?
N4 C14 C15 121.9(4) . . ?
N4 C14 C13 114.1(4) . . ?
C15 C14 C13 123.8(4) . . ?
C16 C15 C14 118.6(5) . . ?
C17 C16 C15 119.4(5) . . ?
C16 C17 C18 119.0(5) . . ?
N4 C18 C17 123.3(5) . . ?
O1 C19 C24 124.2(4) . . ?
O1 C19 C20 115.6(3) . . ?
C24 C19 C20 120.2(3) . . ?
O2 C20 C21 125.8(4) . . ?
O2 C20 C19 114.1(3) . . ?
C21 C20 C19 120.1(3) . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 Cl2 119.6(3) . . ?
C22 C21 Cl2 118.6(3) . . ?
O3 C22 C21 125.3(4) . . ?
O3 C22 C23 117.3(3) . . ?
C21 C22 C23 117.3(3) . . ?
N5 C23 C24 127.4(4) . . ?
N5 C23 C22 111.6(3) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C19 119.2(4) . . ?
C23 C24 Cl1 124.6(3) . . ?
C19 C24 Cl1 116.2(3) . . ?
C26 C25 C30 123.1(5) . . ?
C26 C25 N5 118.2(4) . . ?
C30 C25 N5 118.5(5) . . ?
C25 C26 C27 118.1(6) . . ?
C25 C26 C31 122.1(5) . . ?
C27 C26 C31 119.7(6) . . ?
C28 C27 C26 121.5(7) . . ?
C27 C28 C29 120.6(6) . . ?
C28 C29 C30 121.8(6) . . ?
C25 C30 C29 114.7(6) . . ?
C25 C30 C34 120.9(5) . . ?
C29 C30 C34 124.4(5) . . ?
C26 C31 C32 113.7(6) . . ?
C26 C31 C33 110.9(4) . . ?
C32 C31 C33 110.5(5) . . ?
C30 C34 C36 113.1(6) . . ?
C30 C34 C35 112.1(5) . . ?
C36 C34 C35 109.4(5) . . ?
F3A B1A F1A 113.2(18) . . ?
F3A B1A F4A 115(3) . . ?
F1A B1A F4A 107.9(19) . . ?
F3A B1A F2A 113(2) . . ?
F1A B1A F2A 103(3) . . ?
F4A B1A F2A 103.6(16) . . ?
F2B B1B F4B 120(5) . . ?
F2B B1B F1B 115(6) . . ?
F4B B1B F1B 115(4) . . ?
F2B B1B F3B 102(4) . . ?
F4B B1B F3B 99(5) . . ?
F1B B1B F3B 101(4) . . ?
Cl1A C41A Cl2A 107.0(14) . . ?
Cl2B C41B Cl1B 108.6(15) . . ?
Cl21 C42 Cl22 113.5(10) . . ?
Cl4A C43A Cl3A 113.5(7) . . ?
Cl4B C43B Cl3B 103.5(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O3 0.80(5) 2.05(5) 2.590(5) 124(4) .
N5 H5 F1A 0.80(5) 2.49(5) 2.991(6) 122(4) .
N5 H5 F2B 0.80(5) 2.30(5) 2.978(16) 143(4) .

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_sar447m
_audit_block_doi                 10.5517/cc149wr2
_database_code_depnum_ccdc_archive 'CCDC 1052194'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cl2 Co N5 O3 +, B F4 -, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H40 B Cl6 Co F4 N5 O3'
_chemical_formula_weight         973.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.925(3)
_cell_length_b                   15.360(3)
_cell_length_c                   17.764(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.216(4)
_cell_angle_gamma                90
_cell_volume                     4342.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5201
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      25.11

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.824
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34967
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.685
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_full        25.112
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7707
_reflns_number_gt                5201
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+10.0749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7707
_refine_ls_number_parameters     580
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.069
_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
Co1 Co 0.62246(4) 0.27136(4) 0.80420(3) 0.03183(18) Uani 1 1 d . . . . .
Cl1 Cl 0.74185(7) 0.31272(8) 0.54726(6) 0.0388(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36547(7) 0.23951(10) 0.63398(7) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.7777(3) 0.1800(3) 0.8532(2) 0.0377(11) Uani 1 1 d . . . . .
H1A H 0.8172 0.1566 0.8926 0.045 Uiso 1 1 calc R U . . .
H1B H 0.8110 0.2010 0.8109 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7192(3) 0.1095(3) 0.8260(2) 0.0392(11) Uani 1 1 d . . . . .
C3 C 0.7381(3) 0.0210(3) 0.8317(3) 0.0460(12) Uani 1 1 d . . . . .
H3 H 0.7895 0.0024 0.8554 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6816(4) -0.0390(4) 0.8027(3) 0.0546(14) Uani 1 1 d . . . . .
H4 H 0.6934 -0.0995 0.8063 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6073(4) -0.0101(4) 0.7681(3) 0.0589(15) Uani 1 1 d . . . . .
H5E H 0.5676 -0.0504 0.7472 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5921(3) 0.0773(3) 0.7647(3) 0.0467(12) Uani 1 1 d . . . . .
H6 H 0.5409 0.0969 0.7412 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6950(3) 0.2274(5) 0.9580(3) 0.0609(17) Uani 1 1 d . . . . .
H7A H 0.7081 0.1652 0.9669 0.073 Uiso 1 1 calc R U . . .
H7B H 0.7246 0.2613 0.9983 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6032(3) 0.2399(3) 0.9650(2) 0.0400(11) Uani 1 1 d . . . . .
C9 C 0.5658(4) 0.2301(4) 1.0340(3) 0.0567(15) Uani 1 1 d . . . . .
H9 H 0.5988 0.2172 1.0783 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4797(4) 0.2397(5) 1.0367(3) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.4527 0.2337 1.0831 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4332(4) 0.2580(5) 0.9711(3) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.3740 0.2650 0.9718 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4745(3) 0.2658(4) 0.9056(3) 0.0527(14) Uani 1 1 d . . . . .
H12 H 0.4425 0.2777 0.8605 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7784(3) 0.3337(3) 0.8874(3) 0.0554(15) Uani 1 1 d . . . . .
H13A H 0.8239 0.3297 0.8512 0.066 Uiso 1 1 calc R U . . .
H13B H 0.8049 0.3401 0.9385 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7261(3) 0.4130(3) 0.8695(3) 0.0445(12) Uani 1 1 d . . . . .
C15 C 0.7500(4) 0.4947(4) 0.8923(3) 0.0626(16) Uani 1 1 d . . . . .
H15 H 0.7983 0.5021 0.9247 0.075 Uiso 1 1 calc R U . . .
C16 C 0.7039(4) 0.5667(4) 0.8683(4) 0.0703(18) Uani 1 1 d . . . . .
H16 H 0.7209 0.6238 0.8827 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6332(4) 0.5535(4) 0.8231(3) 0.0610(16) Uani 1 1 d . . . . .
H17 H 0.5997 0.6012 0.8059 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6121(3) 0.4702(4) 0.8035(3) 0.0485(13) Uani 1 1 d . . . . .
H18 H 0.5630 0.4612 0.7724 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6188(3) 0.2865(3) 0.6423(2) 0.0288(9) Uani 1 1 d . . . . .
C20 C 0.5284(3) 0.2730(3) 0.6652(2) 0.0315(10) Uani 1 1 d . . . . .
C21 C 0.4678(3) 0.2595(3) 0.6096(2) 0.0343(10) Uani 1 1 d . . . . .
C22 C 0.4844(3) 0.2628(3) 0.5321(2) 0.0341(10) Uani 1 1 d . . . . .
C23 C 0.5755(3) 0.2814(3) 0.5096(2) 0.0304(10) Uani 1 1 d . . . . .
C24 C 0.6371(3) 0.2941(3) 0.5653(2) 0.0294(9) Uani 1 1 d . . . . .
C25 C 0.6511(3) 0.3105(3) 0.3924(2) 0.0369(11) Uani 1 1 d . . . . .
C26 C 0.6693(3) 0.3989(4) 0.3891(2) 0.0448(12) Uani 1 1 d . . . . .
C27 C 0.7384(4) 0.4225(5) 0.3473(3) 0.0705(19) Uani 1 1 d . . . . .
H27 H 0.7540 0.4820 0.3444 0.085 Uiso 1 1 calc R U . . .
C28 C 0.7838(4) 0.3611(7) 0.3104(3) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.8306 0.3787 0.2826 0.101 Uiso 1 1 calc R U . . .
C29 C 0.7627(4) 0.2758(6) 0.3132(3) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.7947 0.2347 0.2865 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6957(3) 0.2469(4) 0.3539(2) 0.0517(15) Uani 1 1 d . . . . .
C31 C 0.6167(4) 0.4661(4) 0.4269(3) 0.0571(15) Uani 1 1 d . . . . .
H31 H 0.5894 0.4365 0.4697 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6672(5) 0.5420(4) 0.4600(4) 0.093(3) Uani 1 1 d . . . . .
H32A H 0.7127 0.5198 0.4933 0.139 Uiso 1 1 calc R U . . .
H32B H 0.6304 0.5795 0.4887 0.139 Uiso 1 1 calc R U . . .
H32C H 0.6911 0.5757 0.4191 0.139 Uiso 1 1 calc R U . . .
C33 C 0.5467(4) 0.4992(4) 0.3738(4) 0.085(2) Uani 1 1 d . . . . .
H33A H 0.5712 0.5267 0.3300 0.127 Uiso 1 1 calc R U . . .
H33B H 0.5127 0.5418 0.4001 0.127 Uiso 1 1 calc R U . . .
H33C H 0.5111 0.4502 0.3571 0.127 Uiso 1 1 calc R U . . .
C34 C 0.6723(4) 0.1520(4) 0.3589(3) 0.0621(17) Uani 1 1 d . . . . .
H34 H 0.6098 0.1488 0.3623 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6961(6) 0.0984(5) 0.2891(4) 0.114(4) Uani 1 1 d . . . . .
H35A H 0.7575 0.0954 0.2869 0.171 Uiso 1 1 calc R U . . .
H35B H 0.6729 0.1266 0.2434 0.171 Uiso 1 1 calc R U . . .
H35C H 0.6732 0.0395 0.2928 0.171 Uiso 1 1 calc R U . . .
C36 C 0.7109(5) 0.1098(4) 0.4296(3) 0.0722(19) Uani 1 1 d . . . . .
H36A H 0.7722 0.1136 0.4287 0.108 Uiso 1 1 calc R U . . .
H36B H 0.6939 0.0485 0.4314 0.108 Uiso 1 1 calc R U . . .
H36C H 0.6913 0.1401 0.4741 0.108 Uiso 1 1 calc R U . . .
N1 N 0.7292(2) 0.2532(2) 0.8844(2) 0.0362(9) Uani 1 1 d . . . . .
N2 N 0.6468(2) 0.1372(3) 0.7931(2) 0.0372(9) Uani 1 1 d . . . . .
N3 N 0.5577(2) 0.2574(3) 0.9020(2) 0.0379(9) Uani 1 1 d . . . . .
N4 N 0.6572(2) 0.4004(3) 0.82596(19) 0.0374(9) Uani 1 1 d . . . . .
N5 N 0.5810(3) 0.2831(3) 0.43532(19) 0.0341(9) Uani 1 1 d . . . . .
O1 O 0.51703(18) 0.2742(2) 0.73582(15) 0.0365(7) Uani 1 1 d . . . . .
O2 O 0.67274(18) 0.2911(2) 0.69441(15) 0.0344(7) Uani 1 1 d . . . . .
O3 O 0.43139(19) 0.2537(2) 0.48017(16) 0.0447(8) Uani 1 1 d . . . . .
B1 B 0.4751(4) 0.2362(4) 0.2512(3) 0.0460(14) Uani 1 1 d . . . . .
F1 F 0.4940(3) 0.3184(3) 0.2745(3) 0.138(2) Uani 1 1 d . . . . .
F2 F 0.39754(17) 0.2365(2) 0.21267(15) 0.0497(7) Uani 1 1 d . . . . .
F3 F 0.5338(2) 0.2039(4) 0.20776(18) 0.122(2) Uani 1 1 d . . . . .
F4 F 0.4708(2) 0.1875(2) 0.31581(15) 0.0664(9) Uani 1 1 d . . . . .
C43A C 0.6082(7) 0.4265(9) 0.1526(7) 0.125(5) Uani 0.777(6) 1 d D . P A 1
H43A H 0.5699 0.3776 0.1629 0.150 Uiso 0.777(6) 1 calc R U P A 1
H43B H 0.6190 0.4600 0.1996 0.150 Uiso 0.777(6) 1 calc R U P A 1
Cl1A Cl 0.70372(13) 0.38839(13) 0.11552(12) 0.0652(8) Uani 0.777(6) 1 d D . P A
1
Cl2A Cl 0.5659(4) 0.4937(6) 0.0806(10) 0.412(12) Uani 0.777(6) 1 d D . P A 1
C43B C 0.627(4) 0.426(2) 0.137(3) 0.125(5) Uani 0.223(6) 1 d D . P A 2
H43C H 0.6874 0.4122 0.1440 0.150 Uiso 0.223(6) 1 calc R U P A 2
H43D H 0.5923 0.3767 0.1546 0.150 Uiso 0.223(6) 1 calc R U P A 2
Cl1B Cl 0.5989(8) 0.5278(7) 0.1780(12) 0.157(8) Uani 0.223(6) 1 d D . P A 2
Cl2B Cl 0.598(3) 0.461(2) 0.044(2) 0.45(4) Uani 0.223(6) 1 d D . P A 2
C41 C 0.5046(11) -0.0529(6) 0.5250(7) 0.108(6) Uani 0.5 1 d D . P B -3
H41A H 0.4470 -0.0761 0.5290 0.130 Uiso 0.5 1 calc R U P B -3
H41B H 0.5450 -0.0959 0.5466 0.130 Uiso 0.5 1 calc R U P B -3
Cl21 Cl 0.5148(3) 0.0451(3) 0.5710(3) 0.0862(13) Uani 0.5 1 d D . P B -3
Cl22 Cl 0.5264(8) -0.0304(7) 0.4284(6) 0.222(6) Uani 0.5 1 d D . P B -3
C42 C 0.5068(7) 0.0060(12) 0.0616(7) 0.110(6) Uani 0.5 1 d D . P C -4
H42A H 0.5154 0.0648 0.0833 0.132 Uiso 0.5 1 calc R U P C -4
H42B H 0.5043 -0.0357 0.1040 0.132 Uiso 0.5 1 calc R U P C -4
Cl23 Cl 0.4118(4) 0.0041(4) 0.0113(4) 0.0922(17) Uani 0.5 1 d D . P C -4
Cl24 Cl 0.5916(8) -0.0196(11) 0.0089(9) 0.277(8) Uani 0.5 1 d D . P C -4
H5 H 0.534(3) 0.274(3) 0.413(3) 0.035(13) Uiso 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
Co1 O1 2.034(3) . ?
Co1 N3 2.065(4) . ?
Co1 N4 2.090(4) . ?
Co1 N2 2.107(4) . ?
Co1 O2 2.158(3) . ?
Co1 N1 2.193(4) . ?
Cl1 C24 1.735(4) . ?
Cl2 C21 1.730(4) . ?
C1 N1 1.484(6) . ?
C1 C2 1.496(7) . ?
C2 N2 1.341(6) . ?
C2 C3 1.396(7) . ?
C3 C4 1.374(7) . ?
C4 C5 1.385(8) . ?
C5 C6 1.365(8) . ?
C6 N2 1.352(6) . ?
C7 C8 1.484(7) . ?
C7 N1 1.490(6) . ?
C8 N3 1.338(6) . ?
C8 C9 1.391(7) . ?
C9 C10 1.382(8) . ?
C10 C11 1.385(8) . ?
C11 C12 1.363(7) . ?
C12 N3 1.336(6) . ?
C13 N1 1.464(7) . ?
C13 C14 1.502(7) . ?
C14 N4 1.333(6) . ?
C14 C15 1.369(7) . ?
C15 C16 1.385(8) . ?
C16 C17 1.373(9) . ?
C17 C18 1.364(8) . ?
C18 N4 1.342(6) . ?
C19 O2 1.240(5) . ?
C19 C24 1.415(5) . ?
C19 C20 1.524(6) . ?
C20 O1 1.275(5) . ?
C20 C21 1.369(6) . ?
C21 C22 1.413(6) . ?
C22 O3 1.233(5) . ?
C22 C23 1.546(6) . ?
C23 N5 1.327(5) . ?
C23 C24 1.380(6) . ?
C25 C26 1.389(7) . ?
C25 C30 1.402(6) . ?
C25 N5 1.439(6) . ?
C26 C27 1.398(8) . ?
C26 C31 1.504(7) . ?
C27 C28 1.369(10) . ?
C28 C29 1.354(10) . ?
C29 C30 1.386(9) . ?
C30 C34 1.508(9) . ?
C31 C33 1.520(8) . ?
C31 C32 1.522(8) . ?
C34 C36 1.521(7) . ?
C34 C35 1.547(7) . ?
B1 F3 1.330(7) . ?
B1 F1 1.360(7) . ?
B1 F4 1.374(7) . ?
B1 F2 1.389(6) . ?
C43A Cl2A 1.756(9) . ?
C43A Cl1A 1.780(7) . ?
C43B Cl2B 1.783(10) . ?
C43B Cl1B 1.788(10) . ?
C41 Cl21 1.718(9) . ?
C41 Cl22 1.797(9) . ?
C42 Cl24 1.718(9) . ?
C42 Cl23 1.728(9) . ?

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 Co1 N3 94.41(13) . . ?
O1 Co1 N4 107.24(14) . . ?
N3 Co1 N4 94.60(15) . . ?
O1 Co1 N2 96.65(14) . . ?
N3 Co1 N2 94.40(15) . . ?
N4 Co1 N2 153.68(15) . . ?
O1 Co1 O2 77.51(11) . . ?
N3 Co1 O2 171.66(13) . . ?
N4 Co1 O2 85.93(13) . . ?
N2 Co1 O2 88.68(13) . . ?
O1 Co1 N1 172.61(14) . . ?
N3 Co1 N1 80.82(14) . . ?
N4 Co1 N1 78.91(14) . . ?
N2 Co1 N1 78.20(14) . . ?
O2 Co1 N1 107.42(13) . . ?
N1 C1 C2 110.0(4) . . ?
N2 C2 C3 121.4(5) . . ?
N2 C2 C1 115.2(4) . . ?
C3 C2 C1 123.4(4) . . ?
C4 C3 C2 119.3(5) . . ?
C3 C4 C5 119.2(5) . . ?
C6 C5 C4 118.8(5) . . ?
N2 C6 C5 122.8(5) . . ?
C8 C7 N1 115.7(4) . . ?
N3 C8 C9 121.5(5) . . ?
N3 C8 C7 117.3(4) . . ?
C9 C8 C7 121.1(4) . . ?
C10 C9 C8 118.5(5) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 118.4(6) . . ?
N3 C12 C11 123.0(5) . . ?
N1 C13 C14 112.7(4) . . ?
N4 C14 C15 121.2(5) . . ?
N4 C14 C13 116.3(4) . . ?
C15 C14 C13 122.4(5) . . ?
C14 C15 C16 120.3(5) . . ?
C17 C16 C15 118.3(6) . . ?
C18 C17 C16 118.4(5) . . ?
N4 C18 C17 123.4(5) . . ?
O2 C19 C24 123.7(4) . . ?
O2 C19 C20 116.3(3) . . ?
C24 C19 C20 120.0(4) . . ?
O1 C20 C21 126.0(4) . . ?
O1 C20 C19 115.6(4) . . ?
C21 C20 C19 118.4(4) . . ?
C20 C21 C22 123.0(4) . . ?
C20 C21 Cl2 119.4(3) . . ?
C22 C21 Cl2 117.6(3) . . ?
O3 C22 C21 125.2(4) . . ?
O3 C22 C23 116.7(4) . . ?
C21 C22 C23 118.0(4) . . ?
N5 C23 C24 129.6(4) . . ?
N5 C23 C22 111.1(4) . . ?
C24 C23 C22 119.4(3) . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 Cl1 123.6(3) . . ?
C19 C24 Cl1 115.3(3) . . ?
C26 C25 C30 123.4(5) . . ?
C26 C25 N5 118.4(4) . . ?
C30 C25 N5 118.1(5) . . ?
C25 C26 C27 116.4(5) . . ?
C25 C26 C31 122.1(5) . . ?
C27 C26 C31 121.5(6) . . ?
C28 C27 C26 121.1(7) . . ?
C29 C28 C27 120.8(6) . . ?
C28 C29 C30 121.8(6) . . ?
C29 C30 C25 116.4(6) . . ?
C29 C30 C34 122.6(5) . . ?
C25 C30 C34 121.0(5) . . ?
C26 C31 C33 111.1(5) . . ?
C26 C31 C32 113.8(6) . . ?
C33 C31 C32 110.3(5) . . ?
C30 C34 C36 111.5(5) . . ?
C30 C34 C35 113.5(6) . . ?
C36 C34 C35 109.3(5) . . ?
C13 N1 C1 111.7(4) . . ?
C13 N1 C7 113.9(4) . . ?
C1 N1 C7 109.8(4) . . ?
C13 N1 Co1 108.5(3) . . ?
C1 N1 Co1 104.8(3) . . ?
C7 N1 Co1 107.6(3) . . ?
C2 N2 C6 118.5(4) . . ?
C2 N2 Co1 115.3(3) . . ?
C6 N2 Co1 125.6(3) . . ?
C12 N3 C8 119.0(4) . . ?
C12 N3 Co1 124.0(3) . . ?
C8 N3 Co1 116.9(3) . . ?
C14 N4 C18 118.4(4) . . ?
C14 N4 Co1 116.8(3) . . ?
C18 N4 Co1 124.6(3) . . ?
C23 N5 C25 128.0(4) . . ?
C20 O1 Co1 116.2(3) . . ?
C19 O2 Co1 113.3(3) . . ?
F3 B1 F1 111.8(6) . . ?
F3 B1 F4 109.9(5) . . ?
F1 B1 F4 105.6(5) . . ?
F3 B1 F2 110.3(5) . . ?
F1 B1 F2 109.2(5) . . ?
F4 B1 F2 110.0(4) . . ?
Cl2A C43A Cl1A 103.5(5) . . ?
Cl2B C43B Cl1B 92.7(19) . . ?
Cl21 C41 Cl22 105.5(7) . . ?
Cl24 C42 Cl23 113.8(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O3 0.84(5) 2.08(5) 2.581(5) 118(4) .
N5 H5 F4 0.84(5) 2.38(5) 3.075(5) 141(4) .

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.083

