# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_20240924-Vickie_Mn
_database_code_depnum_ccdc_archive 'CCDC 2490601'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H27 Fe Mn N2 O3 P, C H2 Cl2, Br'
_chemical_formula_sum            'C33 H29 Br Cl2 Fe Mn N2 O3 P'
_chemical_formula_weight         794.14
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.75840(10)
_cell_length_b                   15.39170(10)
_cell_length_c                   28.80400(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6543.03(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    93897
_cell_measurement_theta_min      3.0550
_cell_measurement_theta_max      79.7980

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.393
_exptl_absorpt_correction_T_min  0.0645
_exptl_absorpt_correction_T_max  0.1696
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.2000
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      103(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_number            141040
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         80.235
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_coverage         0.817
_reflns_number_total             14175
_reflns_number_gt                13945
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+4.6910P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14175
_refine_ls_number_parameters     801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 6051 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0005(12)
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Mn Mn -0.5299 2.8052 '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'
P P 0.2955 0.4335 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3392(3) 0.8353(3) 0.71189(14) 0.0266(8) Uani 1 1 d . . . . .
C2 C 0.4359(3) 0.9516(3) 0.74813(16) 0.0304(8) Uani 1 1 d . . . . .
C3 C 0.3531(3) 0.9900(3) 0.67469(14) 0.0275(8) Uani 1 1 d . . . . .
C4 C 0.5502(3) 1.0595(3) 0.67138(15) 0.0295(8) Uani 1 1 d . . . . .
H4 H 0.495412 1.091423 0.668512 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6316(3) 1.1040(3) 0.67167(17) 0.0328(9) Uani 1 1 d . . . . .
H5 H 0.632337 1.165588 0.669211 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7120(3) 1.0582(3) 0.67556(16) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.768567 1.087723 0.676017 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7084(3) 0.9682(3) 0.67879(15) 0.0295(8) Uani 1 1 d . . . . .
H7 H 0.762569 0.935246 0.681262 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6241(3) 0.9267(3) 0.67835(13) 0.0241(7) Uani 1 1 d . . . . .
C9 C 0.6154(3) 0.8302(3) 0.68094(14) 0.0250(7) Uani 1 1 d . . . . .
H9A H 0.618927 0.80511 0.649334 0.03 Uiso 1 1 calc R U . . .
H9B H 0.665848 0.805944 0.699555 0.03 Uiso 1 1 calc R U . . .
C10 C 0.5081(3) 0.7125(3) 0.69584(14) 0.0251(7) Uani 1 1 d . . . . .
H10A H 0.454417 0.696929 0.714683 0.03 Uiso 1 1 calc R U . . .
H10B H 0.560072 0.678457 0.707751 0.03 Uiso 1 1 calc R U . . .
C11 C 0.4908(3) 0.6864(2) 0.64627(14) 0.0222(7) Uani 1 1 d . . . . .
C12 C 0.5168(3) 0.6058(3) 0.62642(14) 0.0241(7) Uani 1 1 d . . . . .
H12 H 0.549772 0.558293 0.643003 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4862(3) 0.6023(3) 0.57946(14) 0.0263(8) Uani 1 1 d . . . . .
H13 H 0.494493 0.552577 0.557519 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4398(3) 0.6815(3) 0.56975(13) 0.0251(8) Uani 1 1 d . . . . .
H14 H 0.410598 0.697535 0.539621 0.03 Uiso 1 1 calc R U . . .
C15 C 0.4425(3) 0.7346(2) 0.61108(13) 0.0222(7) Uani 1 1 d . . . . .
C16 C 0.3064(3) 0.5840(4) 0.68105(18) 0.0396(11) Uani 1 1 d . . . . .
H16 H 0.324585 0.593763 0.714091 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3286(4) 0.5097(3) 0.6534(3) 0.0519(15) Uani 1 1 d . . . . .
H17 H 0.364733 0.458211 0.663656 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2891(3) 0.5221(3) 0.6087(2) 0.0466(14) Uani 1 1 d . . . . .
H18 H 0.292953 0.481172 0.581817 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2438(3) 0.6031(4) 0.60934(18) 0.0371(10) Uani 1 1 d . . . . .
H19 H 0.210715 0.629526 0.582545 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2537(3) 0.6410(3) 0.65347(16) 0.0314(9) Uani 1 1 d . . . . .
H20 H 0.228727 0.698432 0.663464 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4914(3) 0.8961(3) 0.57318(13) 0.0248(7) Uani 1 1 d . . . . .
C22 C 0.5654(3) 0.8507(3) 0.55530(14) 0.0270(8) Uani 1 1 d . . . . .
H22 H 0.574281 0.79145 0.563421 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6263(3) 0.8917(3) 0.52558(15) 0.0299(8) Uani 1 1 d . . . . .
H23 H 0.676429 0.860417 0.513438 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6139(3) 0.9784(3) 0.51363(14) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.655471 1.006302 0.493338 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5406(3) 1.0241(3) 0.53146(15) 0.0309(8) Uani 1 1 d . . . . .
H25 H 0.532438 1.083466 0.523566 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4792(3) 0.9833(3) 0.56079(15) 0.0290(8) Uani 1 1 d . . . . .
H26 H 0.428658 1.014645 0.572485 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3021(3) 0.8570(3) 0.58671(14) 0.0245(7) Uani 1 1 d . . . . .
C28 C 0.2240(3) 0.8721(3) 0.61264(15) 0.0270(8) Uani 1 1 d . . . . .
H28 H 0.228407 0.8784 0.645372 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1395(3) 0.8783(3) 0.59134(16) 0.0318(9) Uani 1 1 d . . . . .
H29 H 0.086751 0.888816 0.609409 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1328(3) 0.8688(3) 0.54376(17) 0.0336(9) Uani 1 1 d . . . . .
H30 H 0.075296 0.872944 0.529102 0.04 Uiso 1 1 calc R U . . .
C31 C 0.2096(3) 0.8534(3) 0.51731(16) 0.0344(9) Uani 1 1 d . . . . .
H31 H 0.204369 0.846362 0.484658 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2941(3) 0.8483(3) 0.53823(14) 0.0283(8) Uani 1 1 d . . . . .
H32 H 0.346628 0.838902 0.519831 0.034 Uiso 1 1 calc R U . . .
C33 C 0.0722(3) 0.8466(3) 0.73671(16) 0.0301(8) Uani 1 1 d . . . . .
C34 C 0.1482(3) 0.7998(3) 0.81133(15) 0.0268(8) Uani 1 1 d . . . . .
C35 C 0.1669(3) 0.9565(3) 0.77804(14) 0.0260(8) Uani 1 1 d . . . . .
C36 C -0.0497(3) 0.7333(3) 0.81553(15) 0.0287(8) Uani 1 1 d . . . . .
H36 H 0.005149 0.701723 0.819352 0.034 Uiso 1 1 calc R U . . .
C37 C -0.1310(3) 0.6887(3) 0.81790(17) 0.0339(9) Uani 1 1 d . . . . .
H37 H -0.13197 0.62792 0.823476 0.041 Uiso 1 1 calc R U . . .
C38 C -0.2114(3) 0.7347(3) 0.81195(18) 0.0338(9) Uani 1 1 d . . . . .
H38 H -0.268157 0.70572 0.813212 0.041 Uiso 1 1 calc R U . . .
C39 C -0.2073(3) 0.8236(3) 0.80416(15) 0.0293(8) Uani 1 1 d . . . . .
H39 H -0.261255 0.856213 0.799669 0.035 Uiso 1 1 calc R U . . .
C40 C -0.1232(3) 0.8644(3) 0.80300(13) 0.0244(7) Uani 1 1 d . . . . .
C41 C -0.1145(3) 0.9608(3) 0.79858(13) 0.0239(7) Uani 1 1 d . . . . .
H41A H -0.159088 0.982253 0.775586 0.029 Uiso 1 1 calc R U . . .
H41B H -0.128463 0.98826 0.828832 0.029 Uiso 1 1 calc R U . . .
C42 C -0.0037(3) 1.0784(2) 0.79690(14) 0.0231(7) Uani 1 1 d . . . . .
H42A H -0.052113 1.115645 0.783875 0.028 Uiso 1 1 calc R U . . .
H42B H 0.054229 1.096384 0.782424 0.028 Uiso 1 1 calc R U . . .
C43 C 0.0022(3) 1.0944(2) 0.84840(13) 0.0214(7) Uani 1 1 d . . . . .
C44 C 0.0460(3) 1.0404(2) 0.88308(13) 0.0214(7) Uani 1 1 d . . . . .
C45 C 0.0394(3) 1.0847(2) 0.92670(13) 0.0239(7) Uani 1 1 d . . . . .
H45 H 0.064279 1.063753 0.956986 0.029 Uiso 1 1 calc R U . . .
C46 C -0.0068(3) 1.1645(3) 0.91930(14) 0.0259(8) Uani 1 1 d . . . . .
H46 H -0.020465 1.209219 0.94348 0.031 Uiso 1 1 calc R U . . .
C47 C -0.0300(3) 1.1698(3) 0.87137(14) 0.0244(7) Uani 1 1 d . . . . .
H47 H -0.06257 1.219262 0.856267 0.029 Uiso 1 1 calc R U . . .
C48 C 0.1728(3) 1.2284(4) 0.82767(17) 0.0399(11) Uani 1 1 d . . . . .
H48 H 0.149391 1.239826 0.795669 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2264(3) 1.1571(3) 0.84137(16) 0.0352(10) Uani 1 1 d . . . . .
H49 H 0.246996 1.108748 0.820715 0.042 Uiso 1 1 calc R U . . .
C50 C 0.2451(3) 1.1646(3) 0.88958(16) 0.0310(9) Uani 1 1 d . . . . .
H50 H 0.281507 1.12308 0.90868 0.037 Uiso 1 1 calc R U . . .
C51 C 0.2031(3) 1.2423(3) 0.90576(17) 0.0325(9) Uani 1 1 d . . . . .
H51 H 0.204676 1.264699 0.938335 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1579(3) 1.2818(3) 0.86780(19) 0.0375(10) Uani 1 1 d . . . . .
H52 H 0.122568 1.337204 0.868759 0.045 Uiso 1 1 calc R U . . .
C53 C 0.0107(3) 0.8647(2) 0.90927(14) 0.0234(7) Uani 1 1 d . . . . .
C54 C -0.0786(3) 0.8885(3) 0.91746(14) 0.0265(8) Uani 1 1 d . . . . .
H54 H -0.099372 0.944331 0.90824 0.032 Uiso 1 1 calc R U . . .
C55 C -0.1377(3) 0.8311(3) 0.93908(15) 0.0300(8) Uani 1 1 d . . . . .
H55 H -0.198912 0.847445 0.944314 0.036 Uiso 1 1 calc R U . . .
C56 C -0.1076(3) 0.7503(3) 0.95296(17) 0.0367(10) Uani 1 1 d . . . . .
H56 H -0.147847 0.711543 0.968211 0.044 Uiso 1 1 calc R U . . .
C57 C -0.0191(3) 0.7256(3) 0.94478(18) 0.0376(10) Uani 1 1 d . . . . .
H57 H 0.00076 0.669431 0.953881 0.045 Uiso 1 1 calc R U . . .
C58 C 0.0413(3) 0.7823(3) 0.92330(16) 0.0318(9) Uani 1 1 d . . . . .
H58 H 0.102453 0.765565 0.918191 0.038 Uiso 1 1 calc R U . . .
C59 C 0.1933(3) 0.9254(3) 0.90343(14) 0.0251(7) Uani 1 1 d . . . . .
C60 C 0.1953(3) 0.9314(3) 0.95202(15) 0.0301(8) Uani 1 1 d . . . . .
H60 H 0.140143 0.935575 0.968881 0.036 Uiso 1 1 calc R U . . .
C61 C 0.2770(3) 0.9312(3) 0.97557(17) 0.0353(9) Uani 1 1 d . . . . .
H61 H 0.277535 0.937668 1.008368 0.042 Uiso 1 1 calc R U . . .
C62 C 0.3572(3) 0.9218(3) 0.95206(18) 0.0354(10) Uani 1 1 d . . . . .
H62 H 0.412863 0.921254 0.968639 0.042 Uiso 1 1 calc R U . . .
C63 C 0.3573(3) 0.9129(3) 0.90379(18) 0.0342(9) Uani 1 1 d . . . . .
H63 H 0.41278 0.905333 0.887589 0.041 Uiso 1 1 calc R U . . .
C64 C 0.2754(3) 0.9153(3) 0.87936(15) 0.0277(8) Uani 1 1 d . . . . .
H64 H 0.275265 0.910097 0.8465 0.033 Uiso 1 1 calc R U . . .
C65 C 0.8164(4) 0.0116(4) 0.57126(18) 0.0466(12) Uani 1 1 d . . . . .
H65A H 0.763574 -0.022606 0.582001 0.056 Uiso 1 1 calc R U . . .
H65B H 0.860758 0.014108 0.59699 0.056 Uiso 1 1 calc R U . . .
C66 C 0.4415(4) 0.2531(4) 0.5663(2) 0.0449(12) Uani 1 1 d . . . . .
H66A H 0.470055 0.25297 0.597429 0.054 Uiso 1 1 calc R U . . .
H66B H 0.486919 0.232397 0.543627 0.054 Uiso 1 1 calc R U . . .
N1 N 0.5460(2) 0.9720(2) 0.67505(12) 0.0245(6) Uani 1 1 d . . . . .
N2 N 0.5277(2) 0.8067(2) 0.70257(12) 0.0231(6) Uani 1 1 d . . . . .
N3 N -0.0451(2) 0.8199(2) 0.80800(11) 0.0242(6) Uani 1 1 d . . . . .
N4 N -0.0225(2) 0.9862(2) 0.78387(11) 0.0222(6) Uani 1 1 d . . . . .
O1 O 0.2829(2) 0.7945(2) 0.72887(11) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.4314(3) 0.9895(2) 0.78196(11) 0.0414(8) Uani 1 1 d . . . . .
O3 O 0.3050(2) 1.0454(2) 0.66525(12) 0.0340(7) Uani 1 1 d . . . . .
O4 O 0.0824(3) 0.8152(2) 0.70108(11) 0.0392(7) Uani 1 1 d . . . . .
O5 O 0.1953(2) 0.7437(2) 0.82068(12) 0.0349(7) Uani 1 1 d . . . . .
O6 O 0.2249(2) 0.9968(2) 0.76342(11) 0.0319(6) Uani 1 1 d . . . . .
Mn1 Mn 0.42954(4) 0.90243(4) 0.68972(2) 0.02107(12) Uani 1 1 d . . . . .
Mn2 Mn 0.07336(4) 0.88876(4) 0.79643(2) 0.02118(12) Uani 1 1 d . . . . .
Fe1 Fe 0.37861(4) 0.62004(4) 0.62385(2) 0.02313(13) Uani 1 1 d . . . . .
Fe2 Fe 0.10763(4) 1.15946(4) 0.87871(2) 0.02176(12) Uani 1 1 d . . . . .
P1 P 0.41295(6) 0.84746(6) 0.61511(3) 0.02064(17) Uani 1 1 d . . . . .
P2 P 0.08507(6) 0.93168(6) 0.87330(3) 0.02087(18) Uani 1 1 d . . . . .
Cl1 Cl 0.78052(10) 0.11851(10) 0.55750(5) 0.0530(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86652(10) -0.04128(11) 0.52288(5) 0.0517(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40934(10) 0.35904(10) 0.55213(6) 0.0564(4) Uani 1 1 d . . . . .
Cl4 Cl 0.34893(13) 0.18231(11) 0.56646(10) 0.0809(6) Uani 1 1 d . . . . .
Br1 Br 0.53975(3) 0.79112(3) 0.81335(2) 0.03412(11) Uani 1 1 d . . . . .
Br2 Br -0.04079(3) 1.00586(3) 0.67223(2) 0.03007(10) Uani 1 1 d . . . . .
H4A H -0.023(3) 0.987(3) 0.7518(17) 0.013(10) Uiso 1 1 d . . . . .
H2 H 0.534(3) 0.812(3) 0.7322(18) 0.018(11) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.151(5) . ?
C1 Mn1 1.803(4) . ?
C2 O2 1.138(6) . ?
C2 Mn1 1.847(5) . ?
C3 O3 1.143(5) . ?
C3 Mn1 1.810(4) . ?
C4 N1 1.352(5) . ?
C4 C5 1.383(6) . ?
C4 H4 0.95 . ?
C5 C6 1.386(7) . ?
C5 H5 0.95 . ?
C6 C7 1.389(6) . ?
C6 H6 0.95 . ?
C7 C8 1.398(6) . ?
C7 H7 0.95 . ?
C8 N1 1.351(5) . ?
C8 C9 1.494(5) . ?
C9 N2 1.481(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N2 1.491(5) . ?
C10 C11 1.505(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.418(5) . ?
C11 C15 1.444(5) . ?
C11 Fe1 2.049(4) . ?
C12 C13 1.427(6) . ?
C12 Fe1 2.053(4) . ?
C12 H12 1 . ?
C13 C14 1.426(6) . ?
C13 Fe1 2.057(4) . ?
C13 H13 1 . ?
C14 C15 1.444(5) . ?
C14 Fe1 2.035(4) . ?
C14 H14 1 . ?
C15 P1 1.795(4) . ?
C15 Fe1 2.033(4) . ?
C16 C20 1.416(7) . ?
C16 C17 1.432(9) . ?
C16 Fe1 2.039(5) . ?
C16 H16 1 . ?
C17 C18 1.426(10) . ?
C17 Fe1 2.038(5) . ?
C17 H17 1 . ?
C18 C19 1.415(8) . ?
C18 Fe1 2.051(4) . ?
C18 H18 1 . ?
C19 C20 1.406(7) . ?
C19 Fe1 2.050(4) . ?
C19 H19 1 . ?
C20 Fe1 2.057(4) . ?
C20 H20 1 . ?
C21 C22 1.395(6) . ?
C21 C26 1.401(6) . ?
C21 P1 1.833(4) . ?
C22 C23 1.393(6) . ?
C22 H22 0.95 . ?
C23 C24 1.389(6) . ?
C23 H23 0.95 . ?
C24 C25 1.389(7) . ?
C24 H24 0.95 . ?
C25 C26 1.389(6) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.393(6) . ?
C27 C32 1.408(6) . ?
C27 P1 1.835(4) . ?
C28 C29 1.393(6) . ?
C28 H28 0.95 . ?
C29 C30 1.381(7) . ?
C29 H29 0.95 . ?
C30 C31 1.387(7) . ?
C30 H30 0.95 . ?
C31 C32 1.387(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 O4 1.144(6) . ?
C33 Mn2 1.839(5) . ?
C34 O5 1.141(5) . ?
C34 Mn2 1.811(4) . ?
C35 O6 1.139(5) . ?
C35 Mn2 1.809(4) . ?
C36 N3 1.353(5) . ?
C36 C37 1.384(6) . ?
C36 H36 0.95 . ?
C37 C38 1.392(6) . ?
C37 H37 0.95 . ?
C38 C39 1.388(6) . ?
C38 H38 0.95 . ?
C39 C40 1.391(6) . ?
C39 H39 0.95 . ?
C40 N3 1.348(5) . ?
C40 C41 1.495(5) . ?
C41 N4 1.475(5) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 N4 1.495(5) . ?
C42 C43 1.506(5) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C47 1.417(5) . ?
C43 C44 1.452(5) . ?
C43 Fe2 2.046(4) . ?
C44 C45 1.433(5) . ?
C44 P2 1.792(4) . ?
C44 Fe2 2.050(4) . ?
C45 C46 1.421(6) . ?
C45 Fe2 2.061(4) . ?
C45 H45 1 . ?
C46 C47 1.424(6) . ?
C46 Fe2 2.056(4) . ?
C46 H46 1 . ?
C47 Fe2 2.048(4) . ?
C47 H47 1 . ?
C48 C49 1.410(8) . ?
C48 C52 1.435(8) . ?
C48 Fe2 2.053(4) . ?
C48 H48 1 . ?
C49 C50 1.420(7) . ?
C49 Fe2 2.057(4) . ?
C49 H49 1 . ?
C50 C51 1.425(6) . ?
C50 Fe2 2.054(4) . ?
C50 H50 1 . ?
C51 C52 1.418(7) . ?
C51 Fe2 2.053(4) . ?
C51 H51 1 . ?
C52 Fe2 2.049(4) . ?
C52 H52 1 . ?
C53 C54 1.387(6) . ?
C53 C58 1.406(6) . ?
C53 P2 1.828(4) . ?
C54 C55 1.390(6) . ?
C54 H54 0.95 . ?
C55 C56 1.380(7) . ?
C55 H55 0.95 . ?
C56 C57 1.380(7) . ?
C56 H56 0.95 . ?
C57 C58 1.393(6) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 C60 1.403(6) . ?
C59 C64 1.404(6) . ?
C59 P2 1.820(4) . ?
C60 C61 1.383(6) . ?
C60 H60 0.95 . ?
C61 C62 1.372(7) . ?
C61 H61 0.95 . ?
C62 C63 1.397(7) . ?
C62 H62 0.95 . ?
C63 C64 1.399(6) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 Cl1 1.773(7) . ?
C65 Cl2 1.776(6) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 Cl3 1.746(6) . ?
C66 Cl4 1.747(6) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
N1 Mn1 2.068(3) . ?
N2 Mn1 2.099(3) . ?
N2 H2 0.86(5) . ?
N3 Mn2 2.071(3) . ?
N4 Mn2 2.093(3) . ?
N4 H4A 0.92(5) . ?
Mn1 P1 2.3224(11) . ?
Mn2 P2 2.3170(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 175.5(4) . . ?
O2 C2 Mn1 170.8(4) . . ?
O3 C3 Mn1 179.8(5) . . ?
N1 C4 C5 122.2(4) . . ?
N1 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 121.6(4) . . ?
N1 C8 C9 116.3(3) . . ?
C7 C8 C9 122.1(4) . . ?
N2 C9 C8 109.8(3) . . ?
N2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 114.6(3) . . ?
N2 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C15 107.5(3) . . ?
C12 C11 C10 124.7(4) . . ?
C15 C11 C10 127.8(3) . . ?
C12 C11 Fe1 69.9(2) . . ?
C15 C11 Fe1 68.7(2) . . ?
C10 C11 Fe1 124.7(3) . . ?
C11 C12 C13 109.2(3) . . ?
C11 C12 Fe1 69.6(2) . . ?
C13 C12 Fe1 69.8(2) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
Fe1 C12 H12 125.4 . . ?
C14 C13 C12 107.8(3) . . ?
C14 C13 Fe1 68.8(2) . . ?
C12 C13 Fe1 69.5(2) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Fe1 C13 H13 126.1 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 Fe1 70.4(2) . . ?
C15 C14 Fe1 69.1(2) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
Fe1 C14 H14 126 . . ?
C14 C15 C11 107.5(3) . . ?
C14 C15 P1 126.5(3) . . ?
C11 C15 P1 124.9(3) . . ?
C14 C15 Fe1 69.3(2) . . ?
C11 C15 Fe1 69.9(2) . . ?
P1 C15 Fe1 135.6(2) . . ?
C20 C16 C17 108.0(5) . . ?
C20 C16 Fe1 70.4(3) . . ?
C17 C16 Fe1 69.4(3) . . ?
C20 C16 H16 126 . . ?
C17 C16 H16 126 . . ?
Fe1 C16 H16 126 . . ?
C18 C17 C16 107.6(4) . . ?
C18 C17 Fe1 70.1(3) . . ?
C16 C17 Fe1 69.5(3) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe1 C17 H17 126.2 . . ?
C19 C18 C17 107.4(5) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 Fe1 69.1(3) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
Fe1 C18 H18 126.3 . . ?
C20 C19 C18 109.2(5) . . ?
C20 C19 Fe1 70.2(3) . . ?
C18 C19 Fe1 69.9(3) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
Fe1 C19 H19 125.4 . . ?
C19 C20 C16 107.9(4) . . ?
C19 C20 Fe1 69.7(3) . . ?
C16 C20 Fe1 69.1(3) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe1 C20 H20 126.1 . . ?
C22 C21 C26 119.1(4) . . ?
C22 C21 P1 122.2(3) . . ?
C26 C21 P1 118.5(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 118.6(4) . . ?
C28 C27 P1 120.8(3) . . ?
C32 C27 P1 120.6(3) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120 . . ?
C27 C32 H32 120 . . ?
O4 C33 Mn2 170.8(4) . . ?
O5 C34 Mn2 179.9(5) . . ?
O6 C35 Mn2 175.2(4) . . ?
N3 C36 C37 122.6(4) . . ?
N3 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 119.2(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
N3 C40 C39 122.1(4) . . ?
N3 C40 C41 116.1(4) . . ?
C39 C40 C41 121.8(4) . . ?
N4 C41 C40 111.5(3) . . ?
N4 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
N4 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108 . . ?
N4 C42 C43 114.4(3) . . ?
N4 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
N4 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C47 C43 C44 107.3(3) . . ?
C47 C43 C42 125.1(3) . . ?
C44 C43 C42 127.5(3) . . ?
C47 C43 Fe2 69.8(2) . . ?
C44 C43 Fe2 69.4(2) . . ?
C42 C43 Fe2 122.9(3) . . ?
C45 C44 C43 107.5(3) . . ?
C45 C44 P2 127.2(3) . . ?
C43 C44 P2 124.7(3) . . ?
C45 C44 Fe2 70.0(2) . . ?
C43 C44 Fe2 69.1(2) . . ?
P2 C44 Fe2 133.0(2) . . ?
C46 C45 C44 108.2(3) . . ?
C46 C45 Fe2 69.6(2) . . ?
C44 C45 Fe2 69.2(2) . . ?
C46 C45 H45 125.9 . . ?
C44 C45 H45 125.9 . . ?
Fe2 C45 H45 125.9 . . ?
C45 C46 C47 108.1(3) . . ?
C45 C46 Fe2 70.0(2) . . ?
C47 C46 Fe2 69.4(2) . . ?
C45 C46 H46 126 . . ?
C47 C46 H46 126 . . ?
Fe2 C46 H46 126 . . ?
C43 C47 C46 109.0(3) . . ?
C43 C47 Fe2 69.7(2) . . ?
C46 C47 Fe2 70.0(2) . . ?
C43 C47 H47 125.5 . . ?
C46 C47 H47 125.5 . . ?
Fe2 C47 H47 125.5 . . ?
C49 C48 C52 107.8(4) . . ?
C49 C48 Fe2 70.1(3) . . ?
C52 C48 Fe2 69.4(3) . . ?
C49 C48 H48 126.1 . . ?
C52 C48 H48 126.1 . . ?
Fe2 C48 H48 126.1 . . ?
C48 C49 C50 108.6(4) . . ?
C48 C49 Fe2 69.8(3) . . ?
C50 C49 Fe2 69.7(2) . . ?
C48 C49 H49 125.7 . . ?
C50 C49 H49 125.7 . . ?
Fe2 C49 H49 125.7 . . ?
C49 C50 C51 107.7(4) . . ?
C49 C50 Fe2 69.9(3) . . ?
C51 C50 Fe2 69.7(2) . . ?
C49 C50 H50 126.2 . . ?
C51 C50 H50 126.2 . . ?
Fe2 C50 H50 126.2 . . ?
C52 C51 C50 108.2(4) . . ?
C52 C51 Fe2 69.6(2) . . ?
C50 C51 Fe2 69.7(2) . . ?
C52 C51 H51 125.9 . . ?
C50 C51 H51 125.9 . . ?
Fe2 C51 H51 125.9 . . ?
C51 C52 C48 107.7(4) . . ?
C51 C52 Fe2 70.0(3) . . ?
C48 C52 Fe2 69.7(2) . . ?
C51 C52 H52 126.2 . . ?
C48 C52 H52 126.2 . . ?
Fe2 C52 H52 126.2 . . ?
C54 C53 C58 119.7(4) . . ?
C54 C53 P2 121.2(3) . . ?
C58 C53 P2 118.5(3) . . ?
C53 C54 C55 120.3(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H55 120 . . ?
C54 C55 H55 120 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C53 119.1(4) . . ?
C57 C58 H58 120.4 . . ?
C53 C58 H58 120.4 . . ?
C60 C59 C64 118.8(4) . . ?
C60 C59 P2 119.4(3) . . ?
C64 C59 P2 121.8(3) . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.7(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 120.1(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C59 120.0(4) . . ?
C63 C64 H64 120 . . ?
C59 C64 H64 120 . . ?
Cl1 C65 Cl2 112.0(3) . . ?
Cl1 C65 H65A 109.2 . . ?
Cl2 C65 H65A 109.2 . . ?
Cl1 C65 H65B 109.2 . . ?
Cl2 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
Cl3 C66 Cl4 111.8(3) . . ?
Cl3 C66 H66A 109.3 . . ?
Cl4 C66 H66A 109.3 . . ?
Cl3 C66 H66B 109.3 . . ?
Cl4 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C8 N1 C4 118.7(4) . . ?
C8 N1 Mn1 115.4(3) . . ?
C4 N1 Mn1 124.7(3) . . ?
C9 N2 C10 110.6(3) . . ?
C9 N2 Mn1 111.0(2) . . ?
C10 N2 Mn1 121.7(2) . . ?
C9 N2 H2 108(3) . . ?
C10 N2 H2 104(3) . . ?
Mn1 N2 H2 100(3) . . ?
C40 N3 C36 118.3(4) . . ?
C40 N3 Mn2 116.4(3) . . ?
C36 N3 Mn2 124.9(3) . . ?
C41 N4 C42 110.5(3) . . ?
C41 N4 Mn2 112.5(2) . . ?
C42 N4 Mn2 120.8(2) . . ?
C41 N4 H4A 106(3) . . ?
C42 N4 H4A 104(3) . . ?
Mn2 N4 H4A 101(3) . . ?
C1 Mn1 C3 92.92(19) . . ?
C1 Mn1 C2 87.16(19) . . ?
C3 Mn1 C2 86.83(19) . . ?
C1 Mn1 N1 169.42(17) . . ?
C3 Mn1 N1 94.80(16) . . ?
C2 Mn1 N1 86.07(17) . . ?
C1 Mn1 N2 92.59(16) . . ?
C3 Mn1 N2 174.20(16) . . ?
C2 Mn1 N2 95.27(16) . . ?
N1 Mn1 N2 79.97(13) . . ?
C1 Mn1 P1 92.34(13) . . ?
C3 Mn1 P1 89.09(13) . . ?
C2 Mn1 P1 175.85(14) . . ?
N1 Mn1 P1 95.00(10) . . ?
N2 Mn1 P1 88.86(10) . . ?
C35 Mn2 C34 92.27(18) . . ?
C35 Mn2 C33 86.37(19) . . ?
C34 Mn2 C33 87.73(19) . . ?
C35 Mn2 N3 170.36(16) . . ?
C34 Mn2 N3 95.18(16) . . ?
C33 Mn2 N3 87.83(17) . . ?
C35 Mn2 N4 92.99(16) . . ?
C34 Mn2 N4 174.27(16) . . ?
C33 Mn2 N4 94.88(16) . . ?
N3 Mn2 N4 79.84(13) . . ?
C35 Mn2 P2 93.36(13) . . ?
C34 Mn2 P2 86.76(14) . . ?
C33 Mn2 P2 174.47(14) . . ?
N3 Mn2 P2 93.15(10) . . ?
N4 Mn2 P2 90.65(9) . . ?
C15 Fe1 C14 41.59(15) . . ?
C15 Fe1 C17 165.1(2) . . ?
C14 Fe1 C17 150.3(2) . . ?
C15 Fe1 C16 128.64(19) . . ?
C14 Fe1 C16 167.8(2) . . ?
C17 Fe1 C16 41.1(3) . . ?
C15 Fe1 C11 41.43(15) . . ?
C14 Fe1 C11 69.57(16) . . ?
C17 Fe1 C11 125.2(2) . . ?
C16 Fe1 C11 107.63(19) . . ?
C15 Fe1 C19 121.59(19) . . ?
C14 Fe1 C19 109.52(19) . . ?
C17 Fe1 C19 68.1(2) . . ?
C16 Fe1 C19 67.8(2) . . ?
C11 Fe1 C19 155.75(18) . . ?
C15 Fe1 C18 153.8(2) . . ?
C14 Fe1 C18 117.7(2) . . ?
C17 Fe1 C18 40.8(3) . . ?
C16 Fe1 C18 68.6(2) . . ?
C11 Fe1 C18 162.4(2) . . ?
C19 Fe1 C18 40.4(2) . . ?
C15 Fe1 C12 68.79(15) . . ?
C14 Fe1 C12 68.66(16) . . ?
C17 Fe1 C12 104.83(19) . . ?
C16 Fe1 C12 117.45(18) . . ?
C11 Fe1 C12 40.46(15) . . ?
C19 Fe1 C12 163.39(19) . . ?
C18 Fe1 C12 124.68(19) . . ?
C15 Fe1 C20 110.77(17) . . ?
C14 Fe1 C20 129.99(18) . . ?
C17 Fe1 C20 68.5(2) . . ?
C16 Fe1 C20 40.5(2) . . ?
C11 Fe1 C20 121.00(17) . . ?
C19 Fe1 C20 40.06(19) . . ?
C18 Fe1 C20 68.07(19) . . ?
C12 Fe1 C20 153.16(18) . . ?
C15 Fe1 C13 69.19(16) . . ?
C14 Fe1 C13 40.79(16) . . ?
C17 Fe1 C13 115.4(2) . . ?
C16 Fe1 C13 150.4(2) . . ?
C11 Fe1 C13 68.81(16) . . ?
C19 Fe1 C13 127.27(18) . . ?
C18 Fe1 C13 105.49(19) . . ?
C12 Fe1 C13 40.65(16) . . ?
C20 Fe1 C13 166.07(18) . . ?
C43 Fe2 C47 40.50(15) . . ?
C43 Fe2 C52 131.29(19) . . ?
C47 Fe2 C52 105.79(18) . . ?
C43 Fe2 C44 41.53(15) . . ?
C47 Fe2 C44 68.64(15) . . ?
C52 Fe2 C44 172.82(18) . . ?
C43 Fe2 C48 107.69(17) . . ?
C47 Fe2 C48 110.53(18) . . ?
C52 Fe2 C48 41.0(2) . . ?
C44 Fe2 C48 135.58(19) . . ?
C43 Fe2 C51 170.91(17) . . ?
C47 Fe2 C51 132.17(17) . . ?
C52 Fe2 C51 40.4(2) . . ?
C44 Fe2 C51 146.72(17) . . ?
C48 Fe2 C51 68.2(2) . . ?
C43 Fe2 C50 146.63(17) . . ?
C47 Fe2 C50 172.76(18) . . ?
C52 Fe2 C50 68.28(19) . . ?
C44 Fe2 C50 117.60(17) . . ?
C48 Fe2 C50 68.06(19) . . ?
C51 Fe2 C50 40.59(18) . . ?
C43 Fe2 C46 68.65(16) . . ?
C47 Fe2 C46 40.62(16) . . ?
C52 Fe2 C46 110.52(19) . . ?
C44 Fe2 C46 68.53(16) . . ?
C48 Fe2 C46 140.6(2) . . ?
C51 Fe2 C46 108.95(18) . . ?
C50 Fe2 C46 136.33(18) . . ?
C43 Fe2 C49 114.61(17) . . ?
C47 Fe2 C49 142.43(18) . . ?
C52 Fe2 C49 68.1(2) . . ?
C44 Fe2 C49 113.23(18) . . ?
C48 Fe2 C49 40.1(2) . . ?
C51 Fe2 C49 67.96(19) . . ?
C50 Fe2 C49 40.43(18) . . ?
C46 Fe2 C49 176.65(18) . . ?
C43 Fe2 C45 69.00(15) . . ?
C47 Fe2 C45 68.17(16) . . ?
C52 Fe2 C45 142.46(19) . . ?
C44 Fe2 C45 40.80(14) . . ?
C48 Fe2 C45 176.31(19) . . ?
C51 Fe2 C45 115.28(18) . . ?
C50 Fe2 C45 113.68(18) . . ?
C46 Fe2 C45 40.37(16) . . ?
C49 Fe2 C45 139.20(19) . . ?
C15 P1 C21 101.47(18) . . ?
C15 P1 C27 105.38(18) . . ?
C21 P1 C27 103.69(18) . . ?
C15 P1 Mn1 112.76(13) . . ?
C21 P1 Mn1 113.24(13) . . ?
C27 P1 Mn1 118.51(13) . . ?
C44 P2 C59 104.86(18) . . ?
C44 P2 C53 104.11(18) . . ?
C59 P2 C53 103.14(18) . . ?
C44 P2 Mn2 113.11(12) . . ?
C59 P2 Mn2 120.40(14) . . ?
C53 P2 Mn2 109.64(13) . . ?

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 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 N1 -0.3(6) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
N1 C8 C9 N2 -28.5(5) . . . . ?
C7 C8 C9 N2 152.2(4) . . . . ?
N2 C10 C11 C12 145.1(4) . . . . ?
N2 C10 C11 C15 -37.9(5) . . . . ?
N2 C10 C11 Fe1 -126.6(3) . . . . ?
C15 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C13 177.7(4) . . . . ?
Fe1 C11 C12 C13 58.7(3) . . . . ?
C15 C11 C12 Fe1 -58.6(3) . . . . ?
C10 C11 C12 Fe1 118.9(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
Fe1 C12 C13 C14 58.3(3) . . . . ?
C11 C12 C13 Fe1 -58.6(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
Fe1 C13 C14 C15 59.2(3) . . . . ?
C12 C13 C14 Fe1 -58.8(3) . . . . ?
C13 C14 C15 C11 -0.3(4) . . . . ?
Fe1 C14 C15 C11 59.6(3) . . . . ?
C13 C14 C15 P1 167.9(3) . . . . ?
Fe1 C14 C15 P1 -132.1(3) . . . . ?
C13 C14 C15 Fe1 -60.0(3) . . . . ?
C12 C11 C15 C14 0.1(4) . . . . ?
C10 C11 C15 C14 -177.3(4) . . . . ?
Fe1 C11 C15 C14 -59.3(3) . . . . ?
C12 C11 C15 P1 -168.3(3) . . . . ?
C10 C11 C15 P1 14.2(6) . . . . ?
Fe1 C11 C15 P1 132.3(3) . . . . ?
C12 C11 C15 Fe1 59.4(3) . . . . ?
C10 C11 C15 Fe1 -118.1(4) . . . . ?
C20 C16 C17 C18 0.2(5) . . . . ?
Fe1 C16 C17 C18 -60.0(3) . . . . ?
C20 C16 C17 Fe1 60.1(3) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
Fe1 C17 C18 C19 -59.5(3) . . . . ?
C16 C17 C18 Fe1 59.6(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
Fe1 C18 C19 C20 -59.4(3) . . . . ?
C17 C18 C19 Fe1 59.1(3) . . . . ?
C18 C19 C20 C16 0.4(5) . . . . ?
Fe1 C19 C20 C16 -58.7(3) . . . . ?
C18 C19 C20 Fe1 59.2(3) . . . . ?
C17 C16 C20 C19 -0.4(5) . . . . ?
Fe1 C16 C20 C19 59.1(3) . . . . ?
C17 C16 C20 Fe1 -59.5(3) . . . . ?
C26 C21 C22 C23 0.1(6) . . . . ?
P1 C21 C22 C23 -176.3(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
P1 C21 C26 C25 175.8(3) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?
P1 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C27 1.3(7) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
P1 C27 C32 C31 178.4(3) . . . . ?
N3 C36 C37 C38 0.5(7) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C38 C39 C40 N3 1.8(6) . . . . ?
C38 C39 C40 C41 -175.0(4) . . . . ?
N3 C40 C41 N4 20.5(5) . . . . ?
C39 C40 C41 N4 -162.6(4) . . . . ?
N4 C42 C43 C47 -143.0(4) . . . . ?
N4 C42 C43 C44 41.6(5) . . . . ?
N4 C42 C43 Fe2 129.7(3) . . . . ?
C47 C43 C44 C45 -0.1(4) . . . . ?
C42 C43 C44 C45 176.1(4) . . . . ?
Fe2 C43 C44 C45 59.8(3) . . . . ?
C47 C43 C44 P2 171.6(3) . . . . ?
C42 C43 C44 P2 -12.3(6) . . . . ?
Fe2 C43 C44 P2 -128.6(3) . . . . ?
C47 C43 C44 Fe2 -59.8(3) . . . . ?
C42 C43 C44 Fe2 116.3(4) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
P2 C44 C45 C46 -171.7(3) . . . . ?
Fe2 C44 C45 C46 58.9(3) . . . . ?
C43 C44 C45 Fe2 -59.2(3) . . . . ?
P2 C44 C45 Fe2 129.5(3) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
Fe2 C45 C46 C47 59.2(3) . . . . ?
C44 C45 C46 Fe2 -58.6(3) . . . . ?
C44 C43 C47 C46 0.4(4) . . . . ?
C42 C43 C47 C46 -175.8(4) . . . . ?
Fe2 C43 C47 C46 -59.1(3) . . . . ?
C44 C43 C47 Fe2 59.5(3) . . . . ?
C42 C43 C47 Fe2 -116.7(4) . . . . ?
C45 C46 C47 C43 -0.6(5) . . . . ?
Fe2 C46 C47 C43 58.9(3) . . . . ?
C45 C46 C47 Fe2 -59.5(3) . . . . ?
C52 C48 C49 C50 0.3(5) . . . . ?
Fe2 C48 C49 C50 -59.0(3) . . . . ?
C52 C48 C49 Fe2 59.3(3) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
Fe2 C49 C50 C51 -59.7(3) . . . . ?
C48 C49 C50 Fe2 59.1(3) . . . . ?
C49 C50 C51 C52 0.6(5) . . . . ?
Fe2 C50 C51 C52 -59.2(3) . . . . ?
C49 C50 C51 Fe2 59.8(3) . . . . ?
C50 C51 C52 C48 -0.5(5) . . . . ?
Fe2 C51 C52 C48 -59.7(3) . . . . ?
C50 C51 C52 Fe2 59.2(3) . . . . ?
C49 C48 C52 C51 0.1(5) . . . . ?
Fe2 C48 C52 C51 59.9(3) . . . . ?
C49 C48 C52 Fe2 -59.8(3) . . . . ?
C58 C53 C54 C55 -0.5(6) . . . . ?
P2 C53 C54 C55 170.6(3) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 C55 C56 C57 -1.1(7) . . . . ?
C55 C56 C57 C58 1.3(8) . . . . ?
C56 C57 C58 C53 -1.1(8) . . . . ?
C54 C53 C58 C57 0.7(7) . . . . ?
P2 C53 C58 C57 -170.6(4) . . . . ?
C64 C59 C60 C61 2.9(6) . . . . ?
P2 C59 C60 C61 -176.8(3) . . . . ?
C59 C60 C61 C62 -2.6(7) . . . . ?
C60 C61 C62 C63 0.5(7) . . . . ?
C61 C62 C63 C64 1.2(7) . . . . ?
C62 C63 C64 C59 -0.8(6) . . . . ?
C60 C59 C64 C63 -1.2(6) . . . . ?
P2 C59 C64 C63 178.4(3) . . . . ?
C7 C8 N1 C4 1.0(6) . . . . ?
C9 C8 N1 C4 -178.3(4) . . . . ?
C7 C8 N1 Mn1 -166.8(3) . . . . ?
C9 C8 N1 Mn1 13.9(4) . . . . ?
C5 C4 N1 C8 -1.1(6) . . . . ?
C5 C4 N1 Mn1 165.5(3) . . . . ?
C8 C9 N2 C10 167.1(3) . . . . ?
C8 C9 N2 Mn1 28.9(4) . . . . ?
C11 C10 N2 C9 -67.1(4) . . . . ?
C11 C10 N2 Mn1 65.9(4) . . . . ?
C39 C40 N3 C36 -1.7(6) . . . . ?
C41 C40 N3 C36 175.3(4) . . . . ?
C39 C40 N3 Mn2 172.0(3) . . . . ?
C41 C40 N3 Mn2 -11.1(4) . . . . ?
C37 C36 N3 C40 0.5(6) . . . . ?
C37 C36 N3 Mn2 -172.5(3) . . . . ?
C40 C41 N4 C42 -158.2(3) . . . . ?
C40 C41 N4 Mn2 -19.9(4) . . . . ?
C43 C42 N4 C41 67.1(4) . . . . ?
C43 C42 N4 Mn2 -67.2(4) . . . . ?
C14 C15 P1 C21 -58.4(4) . . . . ?
C11 C15 P1 C21 107.9(3) . . . . ?
Fe1 C15 P1 C21 -155.6(3) . . . . ?
C14 C15 P1 C27 49.5(4) . . . . ?
C11 C15 P1 C27 -144.3(3) . . . . ?
Fe1 C15 P1 C27 -47.8(3) . . . . ?
C14 C15 P1 Mn1 -179.8(3) . . . . ?
C11 C15 P1 Mn1 -13.6(4) . . . . ?
Fe1 C15 P1 Mn1 82.9(3) . . . . ?
C22 C21 P1 C15 -13.8(4) . . . . ?
C26 C21 P1 C15 169.8(3) . . . . ?
C22 C21 P1 C27 -123.0(4) . . . . ?
C26 C21 P1 C27 60.7(4) . . . . ?
C22 C21 P1 Mn1 107.3(3) . . . . ?
C26 C21 P1 Mn1 -69.1(3) . . . . ?
C28 C27 P1 C15 108.4(3) . . . . ?
C32 C27 P1 C15 -70.9(4) . . . . ?
C28 C27 P1 C21 -145.4(3) . . . . ?
C32 C27 P1 C21 35.3(4) . . . . ?
C28 C27 P1 Mn1 -18.9(4) . . . . ?
C32 C27 P1 Mn1 161.8(3) . . . . ?
C45 C44 P2 C59 -50.6(4) . . . . ?
C43 C44 P2 C59 139.4(3) . . . . ?
Fe2 C44 P2 C59 46.3(3) . . . . ?
C45 C44 P2 C53 57.4(4) . . . . ?
C43 C44 P2 C53 -112.6(3) . . . . ?
Fe2 C44 P2 C53 154.3(3) . . . . ?
C45 C44 P2 Mn2 176.3(3) . . . . ?
C43 C44 P2 Mn2 6.4(4) . . . . ?
Fe2 C44 P2 Mn2 -86.7(3) . . . . ?
C60 C59 P2 C44 66.4(4) . . . . ?
C64 C59 P2 C44 -113.2(3) . . . . ?
C60 C59 P2 C53 -42.3(4) . . . . ?
C64 C59 P2 C53 138.1(3) . . . . ?
C60 C59 P2 Mn2 -164.8(3) . . . . ?
C64 C59 P2 Mn2 15.6(4) . . . . ?
C54 C53 P2 C44 31.8(4) . . . . ?
C58 C53 P2 C44 -157.0(3) . . . . ?
C54 C53 P2 C59 141.1(3) . . . . ?
C58 C53 P2 C59 -47.7(4) . . . . ?
C54 C53 P2 Mn2 -89.5(3) . . . . ?
C58 C53 P2 Mn2 81.7(3) . . . . ?

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

data_20241015-Vickie
_database_code_depnum_ccdc_archive 'CCDC 2490602'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C33 H29 Fe Mn N2 O4 P), Br4 Mn, C H2 Cl2'
_chemical_formula_sum            'C67 H60 Br4 Cl2 Fe2 Mn3 N4 O8 P2'
_chemical_formula_weight         1778.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9449(2)
_cell_length_b                   14.3934(2)
_cell_length_c                   22.72820(10)
_cell_angle_alpha                83.0710(10)
_cell_angle_beta                 89.5920(10)
_cell_angle_gamma                61.467(2)
_cell_volume                     3971.86(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49749
_cell_measurement_theta_min      3.5150
_cell_measurement_theta_max      79.6850

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1770

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.394
_exptl_absorpt_correction_T_min  0.57278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            83136
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.527
_diffrn_reflns_theta_max         80.685
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_reflns_Friedel_coverage         0
_reflns_number_total             16830
_reflns_number_gt                15933
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+8.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16830
_refine_ls_number_parameters     994
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.139
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3048(3) 0.8649(3) 0.57482(18) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.2897(4) 0.6935(3) 0.61149(18) 0.0406(9) Uani 1 1 d . . . . .
C3 C 0.2957(3) 0.8137(3) 0.68443(17) 0.0318(7) Uani 1 1 d . . . . .
C4 C 0.4821(4) 0.6639(3) 0.50990(17) 0.0370(8) Uani 1 1 d . . . . .
C5 C 0.5600(4) 0.5947(4) 0.47450(19) 0.0473(11) Uani 1 1 d . . . . .
H5 H 0.550583 0.60832 0.432418 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6495(4) 0.5074(4) 0.5022(2) 0.0521(12) Uani 1 1 d . . . . .
H6 H 0.703864 0.459641 0.479264 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6617(4) 0.4877(4) 0.5634(2) 0.0439(10) Uani 1 1 d . . . . .
H7 H 0.722297 0.425276 0.582959 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5837(3) 0.5610(3) 0.59531(17) 0.0325(8) Uani 1 1 d . . . . .
C9 C 0.5948(3) 0.5487(3) 0.66128(17) 0.0333(8) Uani 1 1 d . . . . .
H9A H 0.626942 0.472228 0.677439 0.04 Uiso 1 1 calc R U . . .
H9B H 0.644594 0.574949 0.673432 0.04 Uiso 1 1 calc R U . . .
C10 C 0.4988(3) 0.6205(3) 0.74917(15) 0.0309(7) Uani 1 1 d . . . . .
H10A H 0.531482 0.549167 0.773108 0.037 Uiso 1 1 calc R U . . .
H10B H 0.425542 0.664626 0.763657 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5690(3) 0.6710(3) 0.75764(15) 0.0304(7) Uani 1 1 d . . . . .
C12 C 0.6498(3) 0.6358(3) 0.80557(17) 0.0372(8) Uani 1 1 d . . . . .
H12 H 0.665741 0.579178 0.83662 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7022(3) 0.6999(3) 0.79878(18) 0.0400(9) Uani 1 1 d . . . . .
H13 H 0.75883 0.693565 0.824641 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6557(3) 0.7752(3) 0.74686(17) 0.0345(8) Uani 1 1 d . . . . .
H14 H 0.675473 0.828051 0.732326 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5732(3) 0.7576(3) 0.71996(15) 0.0295(7) Uani 1 1 d . . . . .
C21 C 0.6027(3) 0.7960(3) 0.59586(16) 0.0312(7) Uani 1 1 d . . . . .
C22 C 0.7131(4) 0.7320(3) 0.60893(19) 0.0408(9) Uani 1 1 d . . . . .
H22 H 0.738934 0.696513 0.648108 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7874(4) 0.7188(4) 0.5651(2) 0.0548(12) Uani 1 1 d . . . . .
H23 H 0.863547 0.674005 0.574279 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7501(5) 0.7709(5) 0.5083(2) 0.0600(13) Uani 1 1 d . . . . .
H24 H 0.800614 0.762145 0.478475 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6398(4) 0.8355(4) 0.4947(2) 0.0471(10) Uani 1 1 d . . . . .
H25 H 0.614811 0.871113 0.455511 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5650(4) 0.8489(3) 0.53775(17) 0.0366(8) Uani 1 1 d . . . . .
H26 H 0.488948 0.893406 0.528164 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4412(3) 0.9619(3) 0.65246(16) 0.0327(8) Uani 1 1 d . . . . .
C28 C 0.5145(4) 1.0027(3) 0.65627(19) 0.0426(9) Uani 1 1 d . . . . .
H28 H 0.590359 0.957835 0.65243 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4772(5) 1.1077(4) 0.6656(2) 0.0515(12) Uani 1 1 d . . . . .
H29 H 0.527628 1.133517 0.669994 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3673(5) 1.1742(3) 0.6683(2) 0.0528(13) Uani 1 1 d . . . . .
H30 H 0.341531 1.246425 0.674101 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2931(5) 1.1359(3) 0.66272(19) 0.0504(12) Uani 1 1 d . . . . .
H31 H 0.216907 1.182476 0.66396 0.06 Uiso 1 1 calc R U . . .
C32 C 0.3305(4) 1.0295(3) 0.65531(17) 0.0383(9) Uani 1 1 d . . . . .
H32 H 0.279996 1.003393 0.65221 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3656(6) 0.7717(5) 0.4266(2) 0.0694(16) Uani 1 1 d . . . . .
H33A H 0.422632 0.783478 0.407254 0.104 Uiso 1 1 calc R U . . .
H33B H 0.294517 0.83578 0.417275 0.104 Uiso 1 1 calc R U . . .
H33C H 0.363754 0.711064 0.412158 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2020(3) 0.5710(3) 0.75781(15) 0.0304(7) Uani 1 1 d . . . . .
C35 C 0.0231(3) 0.5756(3) 0.72992(16) 0.0339(8) Uani 1 1 d . . . . .
C36 C 0.1938(3) 0.4558(3) 0.68489(17) 0.0332(8) Uani 1 1 d . . . . .
C37 C 0.0492(3) 0.3360(3) 0.73666(19) 0.0363(8) Uani 1 1 d . . . . .
C38 C 0.0323(3) 0.2473(3) 0.7445(2) 0.0427(9) Uani 1 1 d . . . . .
H37 H -0.025321 0.246497 0.722967 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1019(4) 0.1609(3) 0.7845(2) 0.0431(10) Uani 1 1 d . . . . .
H38 H 0.090786 0.100436 0.791894 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1877(3) 0.1620(3) 0.81403(18) 0.0360(8) Uani 1 1 d . . . . .
H39 H 0.237012 0.10234 0.841039 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1996(3) 0.2528(3) 0.80307(16) 0.0292(7) Uani 1 1 d . . . . .
C42 C 0.2904(3) 0.2583(3) 0.83393(16) 0.0306(7) Uani 1 1 d . . . . .
H41A H 0.274872 0.265787 0.876173 0.037 Uiso 1 1 calc R U . . .
H41B H 0.359401 0.19119 0.832351 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3672(3) 0.3743(3) 0.84852(15) 0.0280(7) Uani 1 1 d . . . . .
H42A H 0.381603 0.430877 0.828241 0.034 Uiso 1 1 calc R U . . .
H42B H 0.438673 0.309771 0.859157 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3113(3) 0.4102(3) 0.90470(15) 0.0273(7) Uani 1 1 d . . . . .
C45 C 0.1964(3) 0.4741(3) 0.91221(15) 0.0266(7) Uani 1 1 d . . . . .
C46 C 0.1837(3) 0.4895(3) 0.97413(15) 0.0290(7) Uani 1 1 d . . . . .
H45 H 0.116657 0.529354 0.991814 0.035 Uiso 1 1 calc R U . . .
C47 C 0.2891(3) 0.4345(3) 1.00375(15) 0.0312(7) Uani 1 1 d . . . . .
H46 H 0.304746 0.431017 1.044813 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3675(3) 0.3854(3) 0.96129(15) 0.0296(7) Uani 1 1 d . . . . .
H47 H 0.444204 0.343181 0.969401 0.036 Uiso 1 1 calc R U . . .
C49 C 0.2327(4) 0.6905(3) 0.88338(17) 0.0363(8) Uani 1 1 d . . . . .
H49 H 0.180311 0.719772 0.850675 0.044 Uiso 1 1 calc R U . . .
C50 C 0.3465(4) 0.6209(3) 0.88105(18) 0.0400(9) Uani 1 1 d . . . . .
H48 H 0.383284 0.594859 0.846494 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3959(4) 0.5968(4) 0.9395(2) 0.0431(9) Uani 1 1 d . . . . .
H52 H 0.471402 0.552386 0.950663 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3123(4) 0.6509(4) 0.97801(19) 0.0442(10) Uani 1 1 d . . . . .
H51 H 0.322005 0.648998 1.019549 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2112(4) 0.7086(3) 0.94360(19) 0.0405(9) Uani 1 1 d . . . . .
H50 H 0.141704 0.751453 0.958162 0.049 Uiso 1 1 calc R U . . .
C54 C 0.0271(3) 0.4260(3) 0.88345(15) 0.0269(7) Uani 1 1 d . . . . .
C55 C 0.0717(3) 0.3443(3) 0.93114(16) 0.0303(7) Uani 1 1 d . . . . .
H54 H 0.135158 0.332386 0.953133 0.036 Uiso 1 1 calc R U . . .
C56 C 0.0234(4) 0.2803(3) 0.94656(18) 0.0360(8) Uani 1 1 d . . . . .
H55 H 0.054157 0.224242 0.978785 0.043 Uiso 1 1 calc R U . . .
C57 C -0.0698(4) 0.2985(3) 0.91480(19) 0.0385(9) Uani 1 1 d . . . . .
H56 H -0.102863 0.255044 0.925549 0.046 Uiso 1 1 calc R U . . .
C58 C -0.1151(3) 0.3796(3) 0.86752(19) 0.0377(8) Uani 1 1 d . . . . .
H57 H -0.17877 0.391372 0.845846 0.045 Uiso 1 1 calc R U . . .
C59 C -0.0669(3) 0.4436(3) 0.85188(18) 0.0326(7) Uani 1 1 d . . . . .
H58 H -0.098138 0.499526 0.819605 0.039 Uiso 1 1 calc R U . . .
C60 C -0.0168(3) 0.6419(3) 0.86675(16) 0.0291(7) Uani 1 1 d . . . . .
C61 C -0.0876(3) 0.6554(3) 0.91260(16) 0.0307(7) Uani 1 1 d . . . . .
H60 H -0.079695 0.594945 0.938585 0.037 Uiso 1 1 calc R U . . .
C62 C -0.1698(3) 0.7567(3) 0.92049(17) 0.0344(8) Uani 1 1 d . . . . .
H61 H -0.217522 0.764984 0.951812 0.041 Uiso 1 1 calc R U . . .
C63 C -0.1823(4) 0.8449(3) 0.88334(19) 0.0439(10) Uani 1 1 d . . . . .
H62 H -0.238998 0.913959 0.8885 0.053 Uiso 1 1 calc R U . . .
C64 C -0.1108(4) 0.8320(3) 0.8379(2) 0.0539(12) Uani 1 1 d . . . . .
H63 H -0.118031 0.892833 0.812616 0.065 Uiso 1 1 calc R U . . .
C65 C -0.0295(4) 0.7315(3) 0.82936(19) 0.0400(9) Uani 1 1 d . . . . .
H64 H 0.017916 0.72362 0.797875 0.048 Uiso 1 1 calc R U . . .
C66 C -0.1036(5) 0.4291(4) 0.6669(3) 0.0669(16) Uani 1 1 d . . . . .
H65A H -0.077073 0.371468 0.642025 0.1 Uiso 1 1 calc R U . . .
H65B H -0.142527 0.498068 0.641649 0.1 Uiso 1 1 calc R U . . .
H65C H -0.153438 0.421043 0.695088 0.1 Uiso 1 1 calc R U . . .
N1 N 0.4949(3) 0.6496(3) 0.56960(13) 0.0313(6) Uani 1 1 d . . . . .
N2 N 0.4868(3) 0.6093(2) 0.68569(13) 0.0287(6) Uani 1 1 d . . . . .
N3 N 0.1295(3) 0.3408(2) 0.76618(13) 0.0300(6) Uani 1 1 d . . . . .
N4 N 0.3036(2) 0.3497(2) 0.80603(13) 0.0269(6) Uani 1 1 d . . . . .
O1 O 0.2508(3) 0.9411(3) 0.54305(14) 0.0502(8) Uani 1 1 d . . . . .
O2 O 0.2293(3) 0.6696(3) 0.60294(15) 0.0519(8) Uani 1 1 d . . . . .
O3 O 0.2349(2) 0.8549(2) 0.71968(13) 0.0391(6) Uani 1 1 d . . . . .
O4 O 0.3887(3) 0.7495(3) 0.48928(12) 0.0465(7) Uani 1 1 d . . . . .
O5 O 0.2337(2) 0.6321(2) 0.75105(12) 0.0375(6) Uani 1 1 d . . . . .
O6 O -0.0588(3) 0.6432(2) 0.70861(14) 0.0457(7) Uani 1 1 d . . . . .
O7 O 0.2051(3) 0.4555(3) 0.63515(12) 0.0424(7) Uani 1 1 d . . . . .
O8 O -0.0125(2) 0.4244(2) 0.69883(14) 0.0445(7) Uani 1 1 d . . . . .
Fe1 Fe 0.53692(5) 0.79474(5) 0.80410(3) 0.03125(13) Uani 1 1 d D . . . .
C16 C 0.3866(11) 0.8385(16) 0.8397(8) 0.031(3) Uani 0.46(3) 1 d D U P A 1
H16 H 0.339305 0.809677 0.833616 0.038 Uiso 0.46(3) 1 calc R U P A 1
C17 C 0.4691(13) 0.8022(14) 0.8860(5) 0.036(3) Uani 0.46(3) 1 d D U P A 1
H17 H 0.48747 0.744311 0.916603 0.044 Uiso 0.46(3) 1 calc R U P A 1
C18 C 0.5194(11) 0.8687(18) 0.8782(8) 0.041(4) Uani 0.46(3) 1 d D U P A 1
H18 H 0.576884 0.862852 0.90323 0.05 Uiso 0.46(3) 1 calc R U P A 1
C19 C 0.4696(16) 0.9448(11) 0.8271(11) 0.038(4) Uani 0.46(3) 1 d D U P A 1
H19 H 0.488105 0.998126 0.811494 0.045 Uiso 0.46(3) 1 calc R U P A 1
C20 C 0.3879(11) 0.9267(13) 0.8037(8) 0.034(4) Uani 0.46(3) 1 d D U P A 1
H20 H 0.340914 0.966675 0.769543 0.041 Uiso 0.46(3) 1 calc R U P A 1
C16' C 0.4034(14) 0.8340(13) 0.8541(9) 0.043(4) Uani 0.54(3) 1 d D U P A 2
H16' H 0.365124 0.794655 0.862327 0.052 Uiso 0.54(3) 1 calc R U P A 2
C17' C 0.4941(17) 0.8238(11) 0.8887(4) 0.049(4) Uani 0.54(3) 1 d D U P A 2
H17' H 0.528386 0.77473 0.923599 0.058 Uiso 0.54(3) 1 calc R U P A 2
C18' C 0.5239(11) 0.9009(12) 0.8614(7) 0.039(3) Uani 0.54(3) 1 d D U P A 2
H18' H 0.580427 0.913039 0.875508 0.047 Uiso 0.54(3) 1 calc R U P A 2
C19' C 0.4541(13) 0.9558(8) 0.8098(7) 0.031(3) Uani 0.54(3) 1 d D U P A 2
H19' H 0.455952 1.011053 0.783177 0.037 Uiso 0.54(3) 1 calc R U P A 2
C20' C 0.3813(10) 0.9146(12) 0.8045(8) 0.034(3) Uani 0.54(3) 1 d D U P A 2
H20' H 0.326779 0.936515 0.773419 0.041 Uiso 0.54(3) 1 calc R U P A 2
Fe2 Fe 0.28098(5) 0.54759(4) 0.93706(2) 0.02671(12) Uani 1 1 d . . . . .
Mn1 Mn 0.38456(5) 0.74769(4) 0.62800(2) 0.02740(12) Uani 1 1 d . . . . .
Mn2 Mn 0.15567(5) 0.47338(4) 0.76240(2) 0.02629(12) Uani 1 1 d . . . . .
Mn3 Mn 0.63395(5) 0.26389(5) 0.76769(3) 0.03116(13) Uani 1 1 d . . . . .
P1 P 0.49786(7) 0.81868(7) 0.64971(4) 0.02603(17) Uani 1 1 d . . . . .
P2 P 0.08999(7) 0.50822(7) 0.85658(4) 0.02467(16) Uani 1 1 d . . . . .
Br1 Br 0.46412(3) 0.38413(3) 0.69894(2) 0.02762(9) Uani 1 1 d . . . . .
Br2 Br 0.63580(3) 0.35681(3) 0.85350(2) 0.03480(10) Uani 1 1 d . . . . .
Br3 Br 0.61370(4) 0.10550(4) 0.80457(2) 0.05141(13) Uani 1 1 d . . . . .
Br4 Br 0.79002(4) 0.22507(4) 0.70325(2) 0.04998(12) Uani 1 1 d . . . . .
Cl3 Cl 0.041(2) 0.162(3) 0.6032(14) 0.084(5) Uani 0.12 1 d D U P B 1
C69 C -0.043(5) 0.126(4) 0.576(3) 0.082(4) Uani 0.12 1 d D U P B 1
H69A H -0.00043 0.054169 0.563009 0.099 Uiso 0.12 1 calc R U P B 1
H69B H -0.091559 0.121383 0.606579 0.099 Uiso 0.12 1 calc R U P B 1
Cl4 Cl -0.1171(16) 0.2121(19) 0.5185(10) 0.094(5) Uani 0.12 1 d D U P B 1
Cl3' Cl 0.0615(8) 0.1422(10) 0.6064(6) 0.065(2) Uani 0.24 1 d D U P C 2
C69' C -0.0308(18) 0.2093(19) 0.5538(9) 0.078(4) Uani 0.24 1 d D U P C 2
H69C H -0.00105 0.249379 0.52854 0.093 Uiso 0.24 1 calc R U P C 2
H69D H -0.092618 0.263245 0.573225 0.093 Uiso 0.24 1 calc R U P C 2
Cl4' Cl -0.0877(8) 0.1717(8) 0.5074(4) 0.080(2) Uani 0.24 1 d D U P C 2
Cl3" Cl -0.0255(12) 0.1076(13) 0.5720(7) 0.088(4) Uani 0.13 1 d D U P D 3
C69" C -0.016(5) 0.178(2) 0.5117(14) 0.086(5) Uani 0.13 1 d D U P D 3
H69E H -0.066282 0.179679 0.480537 0.103 Uiso 0.13 1 calc R U P D 3
H69F H 0.058854 0.138201 0.498534 0.103 Uiso 0.13 1 calc R U P D 3
Cl4" Cl -0.0416(9) 0.3033(12) 0.5120(7) 0.091(3) Uani 0.13 1 d D U P D 3
Cl3A Cl -0.0166(15) 0.0314(14) 0.6021(8) 0.092(4) Uani 0.11 1 d D U P E 4
C69A C -0.017(4) -0.083(2) 0.6018(12) 0.074(7) Uani 0.11 1 d D U P E 4
H69G H 0.045969 -0.131654 0.580756 0.089 Uiso 0.11 1 calc R U P E 4
H69H H -0.085065 -0.070628 0.58085 0.089 Uiso 0.11 1 calc R U P E 4
Cl4A Cl -0.0097(18) -0.1370(14) 0.6717(10) 0.088(5) Uani 0.11 1 d D U P E 4
Cl3B Cl -0.0018(3) -0.1104(3) 0.69637(17) 0.0545(9) Uani 0.4 1 d D U P F 5
C69B C -0.1396(8) -0.0741(9) 0.6804(5) 0.054(3) Uani 0.4 1 d D U P F 5
H69I H -0.155053 -0.126649 0.704877 0.065 Uiso 0.4 1 calc R U P F 5
H69J H -0.185026 -0.004306 0.694496 0.065 Uiso 0.4 1 calc R U P F 5
Cl4B Cl -0.1832(3) -0.0643(3) 0.61276(17) 0.0658(9) Uani 0.4 1 d D U P F 5
H4 H 0.349(4) 0.328(4) 0.775(2) 0.038(12) Uiso 1 1 d . . . . .
H2 H 0.452(4) 0.566(4) 0.687(2) 0.043(13) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.149(5) . ?
C1 Mn1 1.810(4) . ?
C2 O2 1.077(6) . ?
C2 Mn1 1.888(5) . ?
C3 O3 1.156(5) . ?
C3 Mn1 1.797(4) . ?
C4 O4 1.331(6) . ?
C4 N1 1.348(5) . ?
C4 C5 1.402(6) . ?
C5 C6 1.362(8) . ?
C5 H5 0.95 . ?
C6 C7 1.380(7) . ?
C6 H6 0.95 . ?
C7 C8 1.378(5) . ?
C7 H7 0.95 . ?
C8 N1 1.351(5) . ?
C8 C9 1.489(5) . ?
C9 N2 1.479(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N2 1.490(5) . ?
C10 C11 1.496(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.433(5) . ?
C11 C15 1.450(5) . ?
C11 Fe1 2.043(3) . ?
C12 C13 1.420(6) . ?
C12 Fe1 2.063(4) . ?
C12 H12 0.95 . ?
C13 C14 1.420(6) . ?
C13 Fe1 2.054(4) . ?
C13 H13 0.95 . ?
C14 C15 1.445(5) . ?
C14 Fe1 2.032(4) . ?
C14 H14 0.95 . ?
C15 P1 1.797(4) . ?
C15 Fe1 2.043(4) . ?
C21 C22 1.376(6) . ?
C21 C26 1.409(5) . ?
C21 P1 1.832(4) . ?
C22 C23 1.395(6) . ?
C22 H22 0.95 . ?
C23 C24 1.378(7) . ?
C23 H23 0.95 . ?
C24 C25 1.377(8) . ?
C24 H24 0.95 . ?
C25 C26 1.386(6) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C32 1.383(6) . ?
C27 C28 1.409(6) . ?
C27 P1 1.831(4) . ?
C28 C29 1.387(6) . ?
C28 H28 0.95 . ?
C29 C30 1.371(8) . ?
C29 H29 0.95 . ?
C30 C31 1.399(8) . ?
C30 H30 0.95 . ?
C31 C32 1.394(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 O4 1.426(5) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 O5 1.152(5) . ?
C34 Mn2 1.799(4) . ?
C35 O6 1.148(5) . ?
C35 Mn2 1.813(4) . ?
C36 O7 1.141(5) . ?
C36 Mn2 1.848(4) . ?
C37 O8 1.341(5) . ?
C37 N3 1.343(5) . ?
C37 C38 1.395(6) . ?
C38 C39 1.379(7) . ?
C38 H37 0.95 . ?
C39 C40 1.383(6) . ?
C39 H38 0.95 . ?
C40 C41 1.387(5) . ?
C40 H39 0.95 . ?
C41 N3 1.355(5) . ?
C41 C42 1.491(5) . ?
C42 N4 1.482(4) . ?
C42 H41A 0.99 . ?
C42 H41B 0.99 . ?
C43 N4 1.496(4) . ?
C43 C44 1.505(5) . ?
C43 H42A 0.99 . ?
C43 H42B 0.99 . ?
C44 C48 1.425(5) . ?
C44 C45 1.439(5) . ?
C44 Fe2 2.044(3) . ?
C45 C46 1.447(5) . ?
C45 P2 1.795(4) . ?
C45 Fe2 2.043(3) . ?
C46 C47 1.419(5) . ?
C46 Fe2 2.036(3) . ?
C46 H45 0.95 . ?
C47 C48 1.428(5) . ?
C47 Fe2 2.047(3) . ?
C47 H46 0.95 . ?
C48 Fe2 2.054(4) . ?
C48 H47 0.95 . ?
C49 C50 1.419(6) . ?
C49 C53 1.427(6) . ?
C49 Fe2 2.063(4) . ?
C49 H49 0.95 . ?
C50 C51 1.426(6) . ?
C50 Fe2 2.036(4) . ?
C50 H48 0.95 . ?
C51 C52 1.420(7) . ?
C51 Fe2 2.042(4) . ?
C51 H52 0.95 . ?
C52 C53 1.424(7) . ?
C52 Fe2 2.056(4) . ?
C52 H51 0.95 . ?
C53 Fe2 2.065(4) . ?
C53 H50 0.95 . ?
C54 C55 1.396(5) . ?
C54 C59 1.397(5) . ?
C54 P2 1.830(3) . ?
C55 C56 1.393(5) . ?
C55 H54 0.95 . ?
C56 C57 1.385(6) . ?
C56 H55 0.95 . ?
C57 C58 1.385(6) . ?
C57 H56 0.95 . ?
C58 C59 1.391(5) . ?
C58 H57 0.95 . ?
C59 H58 0.95 . ?
C60 C65 1.392(5) . ?
C60 C61 1.396(5) . ?
C60 P2 1.827(4) . ?
C61 C62 1.391(5) . ?
C61 H60 0.95 . ?
C62 C63 1.373(6) . ?
C62 H61 0.95 . ?
C63 C64 1.396(7) . ?
C63 H62 0.95 . ?
C64 C65 1.383(6) . ?
C64 H63 0.95 . ?
C65 H64 0.95 . ?
C66 O8 1.438(5) . ?
C66 H65A 0.98 . ?
C66 H65B 0.98 . ?
C66 H65C 0.98 . ?
N1 Mn1 2.114(3) . ?
N2 Mn1 2.098(3) . ?
N2 H2 0.95(5) . ?
N3 Mn2 2.100(3) . ?
N4 Mn2 2.122(3) . ?
N4 H4 0.92(5) . ?
Fe1 C20' 2.028(11) . ?
Fe1 C19 2.037(11) . ?
Fe1 C20 2.038(11) . ?
Fe1 C17' 2.043(9) . ?
Fe1 C16' 2.048(11) . ?
Fe1 C18 2.052(9) . ?
Fe1 C19' 2.058(10) . ?
C16 C17 1.421(13) . ?
C16 C20 1.432(13) . ?
C16 H16 0.95 . ?
C17 C18 1.427(14) . ?
C17 H17 0.95 . ?
C18 C19 1.419(15) . ?
C18 H18 0.95 . ?
C19 C20 1.405(14) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C16' C17' 1.432(15) . ?
C16' C20' 1.434(13) . ?
C16' H16' 0.95 . ?
C17' C18' 1.436(14) . ?
C17' H17' 0.95 . ?
C18' C19' 1.417(12) . ?
C18' H18' 0.95 . ?
C19' C20' 1.411(12) . ?
C19' H19' 0.95 . ?
C20' H20' 0.95 . ?
Mn1 P1 2.3363(10) . ?
Mn2 P2 2.3377(10) . ?
Mn3 Br3 2.4759(7) . ?
Mn3 Br4 2.4867(8) . ?
Mn3 Br2 2.5014(7) . ?
Mn3 Br1 2.5553(7) . ?
Cl3 C69 1.651(17) . ?
C69 Cl4 1.644(17) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
Cl3' C69' 1.605(14) . ?
C69' Cl4' 1.609(14) . ?
C69' H69C 0.99 . ?
C69' H69D 0.99 . ?
Cl3" C69" 1.648(16) . ?
C69" Cl4" 1.659(16) . ?
C69" H69E 0.99 . ?
C69" H69F 0.99 . ?
Cl3A C69A 1.649(17) . ?
C69A Cl4A 1.664(16) . ?
C69A H69G 0.99 . ?
C69A H69H 0.99 . ?
Cl3B C69B 1.762(9) . ?
C69B Cl4B 1.622(10) . ?
C69B H69I 0.99 . ?
C69B H69J 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 176.8(4) . . ?
O2 C2 Mn1 174.6(4) . . ?
O3 C3 Mn1 176.8(3) . . ?
O4 C4 N1 112.6(3) . . ?
O4 C4 C5 124.8(4) . . ?
N1 C4 C5 122.6(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5 121 . . ?
C4 C5 H5 121 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.2(5) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N1 C8 C7 123.1(4) . . ?
N1 C8 C9 115.5(3) . . ?
C7 C8 C9 121.3(4) . . ?
N2 C9 C8 110.4(3) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 111.9(3) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C15 107.7(3) . . ?
C12 C11 C10 123.8(3) . . ?
C15 C11 C10 128.5(3) . . ?
C12 C11 Fe1 70.3(2) . . ?
C15 C11 Fe1 69.21(19) . . ?
C10 C11 Fe1 127.9(3) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 Fe1 69.5(2) . . ?
C11 C12 Fe1 68.8(2) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Fe1 C12 H12 127.5 . . ?
C12 C13 C14 108.6(4) . . ?
C12 C13 Fe1 70.2(2) . . ?
C14 C13 Fe1 68.8(2) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe1 C13 H13 126.9 . . ?
C13 C14 C15 108.3(3) . . ?
C13 C14 Fe1 70.5(2) . . ?
C15 C14 Fe1 69.7(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe1 C14 H14 125.6 . . ?
C14 C15 C11 107.0(3) . . ?
C14 C15 P1 128.3(3) . . ?
C11 C15 P1 124.5(3) . . ?
C14 C15 Fe1 68.8(2) . . ?
C11 C15 Fe1 69.22(19) . . ?
P1 C15 Fe1 131.7(2) . . ?
C22 C21 C26 119.5(4) . . ?
C22 C21 P1 124.3(3) . . ?
C26 C21 P1 116.3(3) . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C32 C27 C28 119.0(4) . . ?
C32 C27 P1 122.6(3) . . ?
C28 C27 P1 118.2(3) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 Mn2 175.4(3) . . ?
O6 C35 Mn2 176.9(4) . . ?
O7 C36 Mn2 171.6(4) . . ?
O8 C37 N3 113.4(3) . . ?
O8 C37 C38 123.5(4) . . ?
N3 C37 C38 123.1(4) . . ?
C39 C38 C37 118.0(4) . . ?
C39 C38 H37 121 . . ?
C37 C38 H37 121 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H38 119.9 . . ?
C40 C39 H38 119.9 . . ?
C39 C40 C41 118.1(4) . . ?
C39 C40 H39 120.9 . . ?
C41 C40 H39 120.9 . . ?
N3 C41 C40 122.9(3) . . ?
N3 C41 C42 116.7(3) . . ?
C40 C41 C42 120.3(3) . . ?
N4 C42 C41 111.1(3) . . ?
N4 C42 H41A 109.4 . . ?
C41 C42 H41A 109.4 . . ?
N4 C42 H41B 109.4 . . ?
C41 C42 H41B 109.4 . . ?
H41A C42 H41B 108 . . ?
N4 C43 C44 114.4(3) . . ?
N4 C43 H42A 108.7 . . ?
C44 C43 H42A 108.7 . . ?
N4 C43 H42B 108.7 . . ?
C44 C43 H42B 108.7 . . ?
H42A C43 H42B 107.6 . . ?
C48 C44 C45 107.7(3) . . ?
C48 C44 C43 124.0(3) . . ?
C45 C44 C43 128.3(3) . . ?
C48 C44 Fe2 70.0(2) . . ?
C45 C44 Fe2 69.38(19) . . ?
C43 C44 Fe2 125.7(2) . . ?
C44 C45 C46 107.5(3) . . ?
C44 C45 P2 124.7(3) . . ?
C46 C45 P2 127.2(3) . . ?
C44 C45 Fe2 69.40(19) . . ?
C46 C45 Fe2 68.97(19) . . ?
P2 C45 Fe2 134.32(18) . . ?
C47 C46 C45 107.9(3) . . ?
C47 C46 Fe2 70.1(2) . . ?
C45 C46 Fe2 69.47(18) . . ?
C47 C46 H45 126 . . ?
C45 C46 H45 126 . . ?
Fe2 C46 H45 126 . . ?
C46 C47 C48 108.3(3) . . ?
C46 C47 Fe2 69.27(19) . . ?
C48 C47 Fe2 69.9(2) . . ?
C46 C47 H46 125.8 . . ?
C48 C47 H46 125.8 . . ?
Fe2 C47 H46 126.6 . . ?
C44 C48 C47 108.5(3) . . ?
C44 C48 Fe2 69.3(2) . . ?
C47 C48 Fe2 69.4(2) . . ?
C44 C48 H47 125.7 . . ?
C47 C48 H47 125.7 . . ?
Fe2 C48 H47 127.2 . . ?
C50 C49 C53 107.8(4) . . ?
C50 C49 Fe2 68.7(2) . . ?
C53 C49 Fe2 69.9(2) . . ?
C50 C49 H49 126.1 . . ?
C53 C49 H49 126.1 . . ?
Fe2 C49 H49 126.9 . . ?
C49 C50 C51 108.3(4) . . ?
C49 C50 Fe2 70.7(2) . . ?
C51 C50 Fe2 69.7(2) . . ?
C49 C50 H48 125.9 . . ?
C51 C50 H48 125.9 . . ?
Fe2 C50 H48 125.3 . . ?
C52 C51 C50 107.8(4) . . ?
C52 C51 Fe2 70.3(2) . . ?
C50 C51 Fe2 69.3(2) . . ?
C52 C51 H52 126.1 . . ?
C50 C51 H52 126.1 . . ?
Fe2 C51 H52 125.9 . . ?
C51 C52 C53 108.2(4) . . ?
C51 C52 Fe2 69.2(2) . . ?
C53 C52 Fe2 70.1(2) . . ?
C51 C52 H51 125.9 . . ?
C53 C52 H51 125.9 . . ?
Fe2 C52 H51 126.4 . . ?
C52 C53 C49 107.9(4) . . ?
C52 C53 Fe2 69.4(2) . . ?
C49 C53 Fe2 69.7(2) . . ?
C52 C53 H50 126.1 . . ?
C49 C53 H50 126.1 . . ?
Fe2 C53 H50 126.4 . . ?
C55 C54 C59 119.4(3) . . ?
C55 C54 P2 123.3(3) . . ?
C59 C54 P2 117.2(3) . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H54 119.9 . . ?
C54 C55 H54 119.9 . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H55 120.1 . . ?
C55 C56 H55 120.1 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H56 119.7 . . ?
C56 C57 H56 119.7 . . ?
C57 C58 C59 119.7(4) . . ?
C57 C58 H57 120.1 . . ?
C59 C58 H57 120.1 . . ?
C58 C59 C54 120.3(4) . . ?
C58 C59 H58 119.9 . . ?
C54 C59 H58 119.9 . . ?
C65 C60 C61 118.9(3) . . ?
C65 C60 P2 121.1(3) . . ?
C61 C60 P2 120.0(3) . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H60 119.8 . . ?
C60 C61 H60 119.8 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H61 119.7 . . ?
C61 C62 H61 119.7 . . ?
C62 C63 C64 119.3(4) . . ?
C62 C63 H62 120.4 . . ?
C64 C63 H62 120.4 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H63 119.7 . . ?
C63 C64 H63 119.7 . . ?
C64 C65 C60 120.2(4) . . ?
C64 C65 H64 119.9 . . ?
C60 C65 H64 119.9 . . ?
O8 C66 H65A 109.5 . . ?
O8 C66 H65B 109.5 . . ?
H65A C66 H65B 109.5 . . ?
O8 C66 H65C 109.5 . . ?
H65A C66 H65C 109.5 . . ?
H65B C66 H65C 109.5 . . ?
C4 N1 C8 117.3(3) . . ?
C4 N1 Mn1 126.4(3) . . ?
C8 N1 Mn1 116.1(2) . . ?
C9 N2 C10 111.1(3) . . ?
C9 N2 Mn1 111.5(2) . . ?
C10 N2 Mn1 117.7(2) . . ?
C9 N2 H2 107(3) . . ?
C10 N2 H2 104(3) . . ?
Mn1 N2 H2 105(3) . . ?
C37 N3 C41 117.5(3) . . ?
C37 N3 Mn2 126.3(3) . . ?
C41 N3 Mn2 116.2(2) . . ?
C42 N4 C43 109.2(3) . . ?
C42 N4 Mn2 111.7(2) . . ?
C43 N4 Mn2 120.4(2) . . ?
C42 N4 H4 108(3) . . ?
C43 N4 H4 104(3) . . ?
Mn2 N4 H4 103(3) . . ?
C4 O4 C33 117.5(4) . . ?
C37 O8 C66 117.8(4) . . ?
C20' Fe1 C14 130.7(6) . . ?
C14 Fe1 C19 109.0(5) . . ?
C14 Fe1 C20 126.5(5) . . ?
C19 Fe1 C20 40.3(4) . . ?
C20' Fe1 C17' 69.0(5) . . ?
C14 Fe1 C17' 142.7(8) . . ?
C20' Fe1 C15 110.3(5) . . ?
C14 Fe1 C15 41.54(15) . . ?
C19 Fe1 C15 125.0(7) . . ?
C20 Fe1 C15 110.7(6) . . ?
C17' Fe1 C15 175.0(7) . . ?
C20' Fe1 C11 119.6(5) . . ?
C14 Fe1 C11 69.64(15) . . ?
C19 Fe1 C11 161.1(7) . . ?
C20 Fe1 C11 124.4(6) . . ?
C17' Fe1 C11 134.0(6) . . ?
C15 Fe1 C11 41.57(13) . . ?
C20' Fe1 C16' 41.2(4) . . ?
C14 Fe1 C16' 171.9(5) . . ?
C17' Fe1 C16' 41.0(5) . . ?
C15 Fe1 C16' 135.4(7) . . ?
C11 Fe1 C16' 112.9(5) . . ?
C14 Fe1 C18 122.2(5) . . ?
C19 Fe1 C18 40.6(5) . . ?
C20 Fe1 C18 67.6(6) . . ?
C15 Fe1 C18 160.1(7) . . ?
C11 Fe1 C18 156.3(8) . . ?
C20' Fe1 C13 167.6(5) . . ?
C14 Fe1 C13 40.68(16) . . ?
C19 Fe1 C13 123.2(6) . . ?
C20 Fe1 C13 161.1(6) . . ?
C17' Fe1 C13 112.7(6) . . ?
C15 Fe1 C13 69.07(16) . . ?
C11 Fe1 C13 68.79(16) . . ?
C16' Fe1 C13 147.2(6) . . ?
C18 Fe1 C13 105.9(4) . . ?
C20' Fe1 C19' 40.4(4) . . ?
C14 Fe1 C19' 105.3(4) . . ?
C17' Fe1 C19' 68.5(4) . . ?
C15 Fe1 C19' 114.5(4) . . ?
C11 Fe1 C19' 149.4(5) . . ?
C16' Fe1 C19' 68.4(5) . . ?
C13 Fe1 C19' 127.7(5) . . ?
C20' Fe1 C12 151.9(5) . . ?
C14 Fe1 C12 68.58(16) . . ?
C19 Fe1 C12 157.5(7) . . ?
C20 Fe1 C12 158.4(6) . . ?
C17' Fe1 C12 109.0(3) . . ?
C15 Fe1 C12 69.07(15) . . ?
C11 Fe1 C12 40.85(15) . . ?
C16' Fe1 C12 118.6(5) . . ?
C18 Fe1 C12 120.3(6) . . ?
C13 Fe1 C12 40.35(17) . . ?
C19' Fe1 C12 167.0(5) . . ?
C17 C16 C20 107.3(11) . . ?
C17 C16 Fe1 70.1(6) . . ?
C20 C16 Fe1 68.4(6) . . ?
C17 C16 H16 126.4 . . ?
C20 C16 H16 126.4 . . ?
Fe1 C16 H16 126.7 . . ?
C16 C17 C18 107.5(10) . . ?
C16 C17 Fe1 69.8(6) . . ?
C18 C17 Fe1 69.0(6) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Fe1 C17 H17 126.5 . . ?
C19 C18 C17 108.8(9) . . ?
C19 C18 Fe1 69.1(6) . . ?
C17 C18 Fe1 70.6(6) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe1 C18 H18 126.3 . . ?
C20 C19 C18 107.3(10) . . ?
C20 C19 Fe1 69.9(6) . . ?
C18 C19 Fe1 70.3(6) . . ?
C20 C19 H19 126.4 . . ?
C18 C19 H19 126.4 . . ?
Fe1 C19 H19 125.1 . . ?
C19 C20 C16 109.2(11) . . ?
C19 C20 Fe1 69.8(6) . . ?
C16 C20 Fe1 70.8(6) . . ?
C19 C20 H20 125.4 . . ?
C16 C20 H20 125.4 . . ?
Fe1 C20 H20 125.6 . . ?
C17' C16' C20' 107.2(9) . . ?
C17' C16' Fe1 69.3(6) . . ?
C20' C16' Fe1 68.7(6) . . ?
C17' C16' H16' 126.4 . . ?
C20' C16' H16' 126.4 . . ?
Fe1 C16' H16' 127.2 . . ?
C16' C17' C18' 107.8(8) . . ?
C16' C17' Fe1 69.7(6) . . ?
C18' C17' Fe1 70.5(6) . . ?
C16' C17' H17' 126.1 . . ?
C18' C17' H17' 126.1 . . ?
Fe1 C17' H17' 125.2 . . ?
C19' C18' C17' 107.9(9) . . ?
C19' C18' Fe1 69.5(6) . . ?
C17' C18' Fe1 68.6(5) . . ?
C19' C18' H18' 126 . . ?
C17' C18' H18' 126 . . ?
Fe1 C18' H18' 127.4 . . ?
C20' C19' C18' 108.5(9) . . ?
C20' C19' Fe1 68.6(6) . . ?
C18' C19' Fe1 70.3(6) . . ?
C20' C19' H19' 125.8 . . ?
C18' C19' H19' 125.7 . . ?
Fe1 C19' H19' 126.9 . . ?
C19' C20' C16' 108.5(10) . . ?
C19' C20' Fe1 71.0(6) . . ?
C16' C20' Fe1 70.2(6) . . ?
C19' C20' H20' 125.7 . . ?
C16' C20' H20' 125.7 . . ?
Fe1 C20' H20' 124.7 . . ?
C50 Fe2 C46 164.10(17) . . ?
C50 Fe2 C51 40.94(17) . . ?
C46 Fe2 C51 154.21(16) . . ?
C50 Fe2 C45 125.77(15) . . ?
C46 Fe2 C45 41.56(13) . . ?
C51 Fe2 C45 160.89(17) . . ?
C50 Fe2 C44 106.91(15) . . ?
C46 Fe2 C44 69.54(14) . . ?
C51 Fe2 C44 122.09(17) . . ?
C45 Fe2 C44 41.23(14) . . ?
C50 Fe2 C47 153.94(18) . . ?
C46 Fe2 C47 40.66(15) . . ?
C51 Fe2 C47 117.96(17) . . ?
C45 Fe2 C47 69.03(14) . . ?
C44 Fe2 C47 68.96(14) . . ?
C50 Fe2 C48 119.38(17) . . ?
C46 Fe2 C48 68.69(15) . . ?
C51 Fe2 C48 104.22(17) . . ?
C45 Fe2 C48 68.75(14) . . ?
C44 Fe2 C48 40.71(14) . . ?
C47 Fe2 C48 40.74(14) . . ?
C50 Fe2 C52 68.38(17) . . ?
C46 Fe2 C52 120.71(16) . . ?
C51 Fe2 C52 40.56(19) . . ?
C45 Fe2 C52 158.21(17) . . ?
C44 Fe2 C52 158.34(18) . . ?
C47 Fe2 C52 105.50(16) . . ?
C48 Fe2 C52 121.67(17) . . ?
C50 Fe2 C49 40.51(18) . . ?
C46 Fe2 C49 127.53(16) . . ?
C51 Fe2 C49 68.37(18) . . ?
C45 Fe2 C49 110.59(15) . . ?
C44 Fe2 C49 122.96(15) . . ?
C47 Fe2 C49 162.67(16) . . ?
C48 Fe2 C49 156.41(16) . . ?
C52 Fe2 C49 68.08(16) . . ?
C50 Fe2 C53 68.24(17) . . ?
C46 Fe2 C53 109.31(16) . . ?
C51 Fe2 C53 68.26(19) . . ?
C45 Fe2 C53 124.24(17) . . ?
C44 Fe2 C53 159.39(16) . . ?
C47 Fe2 C53 124.42(16) . . ?
C48 Fe2 C53 159.47(16) . . ?
C52 Fe2 C53 40.44(19) . . ?
C49 Fe2 C53 40.46(16) . . ?
C3 Mn1 C1 89.13(18) . . ?
C3 Mn1 C2 88.18(17) . . ?
C1 Mn1 C2 89.84(19) . . ?
C3 Mn1 N2 94.67(15) . . ?
C1 Mn1 N2 175.77(16) . . ?
C2 Mn1 N2 92.13(16) . . ?
C3 Mn1 N1 171.83(14) . . ?
C1 Mn1 N1 98.49(16) . . ?
C2 Mn1 N1 88.87(14) . . ?
N2 Mn1 N1 77.82(12) . . ?
C3 Mn1 P1 90.26(12) . . ?
C1 Mn1 P1 89.54(13) . . ?
C2 Mn1 P1 178.33(13) . . ?
N2 Mn1 P1 88.59(9) . . ?
N1 Mn1 P1 92.76(9) . . ?
C34 Mn2 C35 89.69(17) . . ?
C34 Mn2 C36 87.47(16) . . ?
C35 Mn2 C36 85.34(17) . . ?
C34 Mn2 N3 170.27(15) . . ?
C35 Mn2 N3 98.79(15) . . ?
C36 Mn2 N3 88.47(14) . . ?
C34 Mn2 N4 93.66(14) . . ?
C35 Mn2 N4 175.06(15) . . ?
C36 Mn2 N4 98.44(15) . . ?
N3 Mn2 N4 78.21(12) . . ?
C34 Mn2 P2 92.76(11) . . ?
C35 Mn2 P2 88.96(12) . . ?
C36 Mn2 P2 174.29(13) . . ?
N3 Mn2 P2 92.16(9) . . ?
N4 Mn2 P2 87.24(9) . . ?
Br3 Mn3 Br4 113.97(3) . . ?
Br3 Mn3 Br2 109.18(3) . . ?
Br4 Mn3 Br2 113.71(3) . . ?
Br3 Mn3 Br1 105.10(2) . . ?
Br4 Mn3 Br1 104.60(3) . . ?
Br2 Mn3 Br1 109.78(3) . . ?
C15 P1 C27 103.98(17) . . ?
C15 P1 C21 104.67(18) . . ?
C27 P1 C21 101.02(16) . . ?
C15 P1 Mn1 111.89(12) . . ?
C27 P1 Mn1 120.76(14) . . ?
C21 P1 Mn1 112.82(12) . . ?
C45 P2 C60 105.57(16) . . ?
C45 P2 C54 104.06(16) . . ?
C60 P2 C54 101.95(16) . . ?
C45 P2 Mn2 112.95(12) . . ?
C60 P2 Mn2 119.64(12) . . ?
C54 P2 Mn2 111.08(11) . . ?
Cl4 C69 Cl3 110(2) . . ?
Cl4 C69 H69A 109.6 . . ?
Cl3 C69 H69A 109.6 . . ?
Cl4 C69 H69B 109.6 . . ?
Cl3 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
Cl3' C69' Cl4' 131.1(17) . . ?
Cl3' C69' H69C 104.5 . . ?
Cl4' C69' H69C 104.5 . . ?
Cl3' C69' H69D 104.5 . . ?
Cl4' C69' H69D 104.5 . . ?
H69C C69' H69D 105.6 . . ?
Cl3" C69" Cl4" 121(2) . . ?
Cl3" C69" H69E 107 . . ?
Cl4" C69" H69E 107 . . ?
Cl3" C69" H69F 107 . . ?
Cl4" C69" H69F 107 . . ?
H69E C69" H69F 106.7 . . ?
Cl3A C69A Cl4A 108.6(17) . . ?
Cl3A C69A H69G 110 . . ?
Cl4A C69A H69G 110 . . ?
Cl3A C69A H69H 110 . . ?
Cl4A C69A H69H 110 . . ?
H69G C69A H69H 108.4 . . ?
Cl4B C69B Cl3B 120.2(7) . . ?
Cl4B C69B H69I 107.3 . . ?
Cl3B C69B H69I 107.3 . . ?
Cl4B C69B H69J 107.3 . . ?
Cl3B C69B H69J 107.3 . . ?
H69I C69B H69J 106.9 . . ?

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
O4 C4 C5 C6 -177.0(4) . . . . ?
N1 C4 C5 C6 2.9(6) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C8 -2.8(7) . . . . ?
C6 C7 C8 N1 1.5(6) . . . . ?
C6 C7 C8 C9 -176.2(4) . . . . ?
N1 C8 C9 N2 23.9(4) . . . . ?
C7 C8 C9 N2 -158.2(4) . . . . ?
N2 C10 C11 C12 -138.2(4) . . . . ?
N2 C10 C11 C15 38.9(5) . . . . ?
N2 C10 C11 Fe1 131.4(3) . . . . ?
C15 C11 C12 C13 1.0(4) . . . . ?
C10 C11 C12 C13 178.6(3) . . . . ?
Fe1 C11 C12 C13 -58.3(3) . . . . ?
C15 C11 C12 Fe1 59.4(2) . . . . ?
C10 C11 C12 Fe1 -123.1(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
Fe1 C12 C13 C14 -58.2(3) . . . . ?
C11 C12 C13 Fe1 57.9(3) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
Fe1 C13 C14 C15 -59.6(3) . . . . ?
C12 C13 C14 Fe1 59.0(3) . . . . ?
C13 C14 C15 C11 1.2(4) . . . . ?
Fe1 C14 C15 C11 -58.9(2) . . . . ?
C13 C14 C15 P1 -172.8(3) . . . . ?
Fe1 C14 C15 P1 127.0(3) . . . . ?
C13 C14 C15 Fe1 60.2(3) . . . . ?
C12 C11 C15 C14 -1.4(4) . . . . ?
C10 C11 C15 C14 -178.8(4) . . . . ?
Fe1 C11 C15 C14 58.7(2) . . . . ?
C12 C11 C15 P1 172.9(3) . . . . ?
C10 C11 C15 P1 -4.5(5) . . . . ?
Fe1 C11 C15 P1 -127.0(3) . . . . ?
C12 C11 C15 Fe1 -60.1(3) . . . . ?
C10 C11 C15 Fe1 122.5(4) . . . . ?
C26 C21 C22 C23 -0.4(6) . . . . ?
P1 C21 C22 C23 179.7(4) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
P1 C21 C26 C25 179.9(3) . . . . ?
C32 C27 C28 C29 3.0(6) . . . . ?
P1 C27 C28 C29 -172.3(3) . . . . ?
C27 C28 C29 C30 -3.1(7) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C28 C27 C32 C31 -0.9(6) . . . . ?
P1 C27 C32 C31 174.2(3) . . . . ?
C30 C31 C32 C27 -1.1(6) . . . . ?
O8 C37 C38 C39 179.6(4) . . . . ?
N3 C37 C38 C39 0.0(6) . . . . ?
C37 C38 C39 C40 -2.3(6) . . . . ?
C38 C39 C40 C41 1.4(6) . . . . ?
C39 C40 C41 N3 1.8(6) . . . . ?
C39 C40 C41 C42 179.7(3) . . . . ?
N3 C41 C42 N4 -15.1(4) . . . . ?
C40 C41 C42 N4 166.9(3) . . . . ?
N4 C43 C44 C48 145.4(3) . . . . ?
N4 C43 C44 C45 -35.2(5) . . . . ?
N4 C43 C44 Fe2 -125.9(3) . . . . ?
C48 C44 C45 C46 1.1(4) . . . . ?
C43 C44 C45 C46 -178.4(3) . . . . ?
Fe2 C44 C45 C46 -58.7(2) . . . . ?
C48 C44 C45 P2 -169.9(2) . . . . ?
C43 C44 C45 P2 10.6(5) . . . . ?
Fe2 C44 C45 P2 130.4(3) . . . . ?
C48 C44 C45 Fe2 59.8(2) . . . . ?
C43 C44 C45 Fe2 -119.8(3) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
P2 C45 C46 C47 169.9(3) . . . . ?
Fe2 C45 C46 C47 -59.8(2) . . . . ?
C44 C45 C46 Fe2 58.9(2) . . . . ?
P2 C45 C46 Fe2 -130.4(3) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
Fe2 C46 C47 C48 -59.2(2) . . . . ?
C45 C46 C47 Fe2 59.4(2) . . . . ?
C45 C44 C48 C47 -1.0(4) . . . . ?
C43 C44 C48 C47 178.6(3) . . . . ?
Fe2 C44 C48 C47 58.4(2) . . . . ?
C45 C44 C48 Fe2 -59.4(2) . . . . ?
C43 C44 C48 Fe2 120.2(3) . . . . ?
C46 C47 C48 C44 0.5(4) . . . . ?
Fe2 C47 C48 C44 -58.3(2) . . . . ?
C46 C47 C48 Fe2 58.8(2) . . . . ?
C53 C49 C50 C51 -0.8(4) . . . . ?
Fe2 C49 C50 C51 -59.9(3) . . . . ?
C53 C49 C50 Fe2 59.1(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
Fe2 C50 C51 C52 -60.0(3) . . . . ?
C49 C50 C51 Fe2 60.5(3) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
Fe2 C51 C52 C53 -59.5(3) . . . . ?
C50 C51 C52 Fe2 59.4(3) . . . . ?
C51 C52 C53 C49 -0.4(4) . . . . ?
Fe2 C52 C53 C49 -59.3(3) . . . . ?
C51 C52 C53 Fe2 58.9(3) . . . . ?
C50 C49 C53 C52 0.7(4) . . . . ?
Fe2 C49 C53 C52 59.1(3) . . . . ?
C50 C49 C53 Fe2 -58.4(3) . . . . ?
C59 C54 C55 C56 0.7(5) . . . . ?
P2 C54 C55 C56 -175.6(3) . . . . ?
C54 C55 C56 C57 -0.6(5) . . . . ?
C55 C56 C57 C58 0.4(6) . . . . ?
C56 C57 C58 C59 -0.3(6) . . . . ?
C57 C58 C59 C54 0.4(6) . . . . ?
C55 C54 C59 C58 -0.6(5) . . . . ?
P2 C54 C59 C58 176.0(3) . . . . ?
C65 C60 C61 C62 0.3(6) . . . . ?
P2 C60 C61 C62 -179.5(3) . . . . ?
C60 C61 C62 C63 0.0(6) . . . . ?
C61 C62 C63 C64 -0.8(7) . . . . ?
C62 C63 C64 C65 1.4(8) . . . . ?
C63 C64 C65 C60 -1.1(8) . . . . ?
C61 C60 C65 C64 0.2(7) . . . . ?
P2 C60 C65 C64 -179.9(4) . . . . ?
O4 C4 N1 C8 175.7(3) . . . . ?
C5 C4 N1 C8 -4.1(5) . . . . ?
O4 C4 N1 Mn1 -0.3(5) . . . . ?
C5 C4 N1 Mn1 179.9(3) . . . . ?
C7 C8 N1 C4 1.9(5) . . . . ?
C9 C8 N1 C4 179.7(3) . . . . ?
C7 C8 N1 Mn1 178.3(3) . . . . ?
C9 C8 N1 Mn1 -3.8(4) . . . . ?
C8 C9 N2 C10 -165.9(3) . . . . ?
C8 C9 N2 Mn1 -32.5(3) . . . . ?
C11 C10 N2 C9 55.9(4) . . . . ?
C11 C10 N2 Mn1 -74.3(3) . . . . ?
O8 C37 N3 C41 -176.5(3) . . . . ?
C38 C37 N3 C41 3.1(6) . . . . ?
O8 C37 N3 Mn2 5.0(5) . . . . ?
C38 C37 N3 Mn2 -175.4(3) . . . . ?
C40 C41 N3 C37 -4.0(5) . . . . ?
C42 C41 N3 C37 178.1(3) . . . . ?
C40 C41 N3 Mn2 174.6(3) . . . . ?
C42 C41 N3 Mn2 -3.3(4) . . . . ?
C41 C42 N4 C43 161.5(3) . . . . ?
C41 C42 N4 Mn2 25.8(3) . . . . ?
C44 C43 N4 C42 -63.6(4) . . . . ?
C44 C43 N4 Mn2 67.6(3) . . . . ?
N1 C4 O4 C33 -179.1(4) . . . . ?
C5 C4 O4 C33 0.8(6) . . . . ?
N3 C37 O8 C66 -177.4(4) . . . . ?
C38 C37 O8 C66 2.9(6) . . . . ?
C20 C16 C17 C18 0.3(16) . . . . ?
Fe1 C16 C17 C18 58.9(9) . . . . ?
C20 C16 C17 Fe1 -58.5(9) . . . . ?
C16 C17 C18 C19 -0.7(15) . . . . ?
Fe1 C17 C18 C19 58.7(8) . . . . ?
C16 C17 C18 Fe1 -59.4(9) . . . . ?
C17 C18 C19 C20 0.8(15) . . . . ?
Fe1 C18 C19 C20 60.4(9) . . . . ?
C17 C18 C19 Fe1 -59.6(9) . . . . ?
C18 C19 C20 C16 -0.6(16) . . . . ?
Fe1 C19 C20 C16 60.0(10) . . . . ?
C18 C19 C20 Fe1 -60.6(9) . . . . ?
C17 C16 C20 C19 0.2(17) . . . . ?
Fe1 C16 C20 C19 -59.4(10) . . . . ?
C17 C16 C20 Fe1 59.6(10) . . . . ?
C20' C16' C17' C18' 2.2(14) . . . . ?
Fe1 C16' C17' C18' 60.5(8) . . . . ?
C20' C16' C17' Fe1 -58.4(9) . . . . ?
C16' C17' C18' C19' -1.5(13) . . . . ?
Fe1 C17' C18' C19' 58.6(8) . . . . ?
C16' C17' C18' Fe1 -60.0(8) . . . . ?
C17' C18' C19' C20' 0.2(14) . . . . ?
Fe1 C18' C19' C20' 58.1(9) . . . . ?
C17' C18' C19' Fe1 -58.0(8) . . . . ?
C18' C19' C20' C16' 1.2(16) . . . . ?
Fe1 C19' C20' C16' 60.4(9) . . . . ?
C18' C19' C20' Fe1 -59.2(9) . . . . ?
C17' C16' C20' C19' -2.1(16) . . . . ?
Fe1 C16' C20' C19' -60.9(10) . . . . ?
C17' C16' C20' Fe1 58.8(8) . . . . ?
C14 C15 P1 C27 -52.2(4) . . . . ?
C11 C15 P1 C27 134.8(3) . . . . ?
Fe1 C15 P1 C27 42.7(3) . . . . ?
C14 C15 P1 C21 53.4(4) . . . . ?
C11 C15 P1 C21 -119.6(3) . . . . ?
Fe1 C15 P1 C21 148.3(2) . . . . ?
C14 C15 P1 Mn1 175.9(3) . . . . ?
C11 C15 P1 Mn1 2.9(3) . . . . ?
Fe1 C15 P1 Mn1 -89.2(2) . . . . ?
C32 C27 P1 C15 -111.7(3) . . . . ?
C28 C27 P1 C15 63.5(3) . . . . ?
C32 C27 P1 C21 140.0(3) . . . . ?
C28 C27 P1 C21 -44.9(3) . . . . ?
C32 C27 P1 Mn1 14.8(4) . . . . ?
C28 C27 P1 Mn1 -170.0(3) . . . . ?
C22 C21 P1 C15 8.2(4) . . . . ?
C26 C21 P1 C15 -171.6(3) . . . . ?
C22 C21 P1 C27 116.0(3) . . . . ?
C26 C21 P1 C27 -63.8(3) . . . . ?
C22 C21 P1 Mn1 -113.7(3) . . . . ?
C26 C21 P1 Mn1 66.5(3) . . . . ?
C44 C45 P2 C60 -146.1(3) . . . . ?
C46 C45 P2 C60 44.7(3) . . . . ?
Fe2 C45 P2 C60 -51.6(3) . . . . ?
C44 C45 P2 C54 107.0(3) . . . . ?
C46 C45 P2 C54 -62.2(3) . . . . ?
Fe2 C45 P2 C54 -158.6(2) . . . . ?
C44 C45 P2 Mn2 -13.6(3) . . . . ?
C46 C45 P2 Mn2 177.2(3) . . . . ?
Fe2 C45 P2 Mn2 80.8(3) . . . . ?
C65 C60 P2 C45 102.1(3) . . . . ?
C61 C60 P2 C45 -78.1(3) . . . . ?
C65 C60 P2 C54 -149.5(3) . . . . ?
C61 C60 P2 C54 30.4(3) . . . . ?
C65 C60 P2 Mn2 -26.6(4) . . . . ?
C61 C60 P2 Mn2 153.3(3) . . . . ?
C55 C54 P2 C45 -10.0(3) . . . . ?
C59 C54 P2 C45 173.6(3) . . . . ?
C55 C54 P2 C60 -119.7(3) . . . . ?
C59 C54 P2 C60 63.9(3) . . . . ?
C55 C54 P2 Mn2 111.8(3) . . . . ?
C59 C54 P2 Mn2 -64.6(3) . . . . ?



# END of CIF
