# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_FeRe_4phpy_solv_90K
_database_code_depnum_ccdc_archive 'CCDC 2400178'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:06:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2862.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4472(5)
_cell_length_b                   28.7353(10)
_cell_length_c                   15.4503(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.913(8)
_cell_angle_gamma                90
_cell_volume                     6487.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    49853
_cell_measurement_theta_min      3.034
_cell_measurement_theta_max      25.351
_cell_measurement_wavelength     0.71075

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2884

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

_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_number            49853
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11855
_reflns_number_gt                9353
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+56.2541P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11855
_refine_ls_number_parameters     844
_refine_ls_number_restraints     43
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.26890(2) 0.37081(2) 0.29801(2) 0.02076(11) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0248(4) Uani 1 2 d S . P . .
Fe1 Fe 0.24943(8) 0.25115(4) 0.54296(9) 0.0245(3) Uani 1 1 d . . . . .
O2S O 0.071(3) 0.5392(9) 0.052(2) 0.168(14) Uani 0.5 1 d . . P . .
O1S O 0.205(4) 0.0438(19) 0.487(4) 0.25(2) Uani 0.5 1 d D U P . .
N2 N 0.4128(5) 0.4422(3) 0.4341(5) 0.0289(18) Uani 1 1 d . . . . .
N6 N 0.4603(5) 0.3120(3) 0.3582(6) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.0566(6) 0.3358(3) 0.2218(7) 0.050(3) Uani 1 1 d . . . . .
N7 N 0.1639(6) 0.4600(4) 0.1822(7) 0.053(3) Uani 1 1 d . . . . .
N8 N 0.3933(6) 0.4113(3) 0.1800(6) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.1694(6) 0.4202(3) 0.4310(6) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.2532(5) 0.2935(3) 0.4442(6) 0.0293(18) Uani 1 1 d . . . . .
N9 N 0.3827(5) 0.2329(3) 0.5586(5) 0.0315(18) Uani 1 1 d . . . . .
N10 N 0.3061(5) 0.3003(2) 0.6392(5) 0.0221(16) Uani 1 1 d . . . . .
N11 N 0.1218(5) 0.2760(2) 0.5318(5) 0.0265(17) Uani 1 1 d . . . . .
N12 N 0.1918(5) 0.2020(3) 0.4491(5) 0.0304(18) Uani 1 1 d . . . . .
N3 N 0.2481(5) 0.2933(3) 0.1392(5) 0.0264(17) Uani 1 1 d . . . . .
N13 N 0.4258(5) 0.5461(3) 0.3817(6) 0.0318(18) Uani 1 1 d . . . . .
N14 N 0.4033(5) 0.5185(2) 0.5712(5) 0.0268(17) Uani 1 1 d . . . . .
C1 C 0.2610(6) 0.3193(3) 0.3916(6) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.1309(7) 0.3494(4) 0.2477(7) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.2497(5) 0.3213(3) 0.1924(7) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.2005(6) 0.4277(4) 0.2200(7) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.3483(6) 0.3967(3) 0.2207(7) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.3611(6) 0.4160(3) 0.3878(7) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.3918(6) 0.3338(3) 0.3376(6) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.2041(6) 0.4030(3) 0.3835(7) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.4235(8) 0.1932(3) 0.5970(8) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.386071 0.168045 0.603222 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5177(8) 0.1873(4) 0.6280(9) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.542584 0.158893 0.657044 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5759(8) 0.2214(4) 0.6178(8) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.5336(7) 0.2607(4) 0.5723(7) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.569619 0.284498 0.558099 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4407(7) 0.2662(4) 0.5474(7) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.415232 0.294977 0.52063 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6786(8) 0.2199(4) 0.6557(8) 0.049(3) Uani 1 1 d . . . . .
C19 C 0.7230(9) 0.1788(5) 0.6645(8) 0.060(3) Uani 1 1 d . . . . .
H19 H 0.690134 0.150309 0.652393 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8234(10) 0.1793(5) 0.6932(9) 0.069(4) Uani 1 1 d . . . . .
H18 H 0.856148 0.151587 0.69133 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8695(10) 0.2201(6) 0.7228(9) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.934479 0.21965 0.744646 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8244(8) 0.2624(6) 0.7219(9) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.857382 0.290284 0.743583 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7275(8) 0.2619(5) 0.6872(9) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.694647 0.290106 0.684938 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2260(7) 0.1915(3) 0.3828(7) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.280078 0.206943 0.381974 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1868(7) 0.1591(3) 0.3149(7) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.213173 0.153701 0.268192 0.042 Uiso 1 1 calc R U . . .
C44 C 0.1082(7) 0.1342(4) 0.3145(7) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.0746(8) 0.1466(4) 0.3847(8) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.01988 0.132488 0.387213 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1178(8) 0.1785(4) 0.4501(8) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.093882 0.184146 0.498599 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0648(7) 0.0989(3) 0.2434(7) 0.036(2) Uani 1 1 d . . . . .
C52 C 0.0028(7) 0.0668(3) 0.2576(8) 0.043(3) Uani 1 1 d . . . . .
H52 H -0.010949 0.067705 0.313209 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0387(8) 0.0338(4) 0.1929(9) 0.050(3) Uani 1 1 d . . . . .
H51 H -0.080276 0.012082 0.203952 0.06 Uiso 1 1 calc R U . . .
C50 C -0.0193(7) 0.0327(3) 0.1114(7) 0.040(3) Uani 1 1 d . . . . .
H50 H -0.047971 0.010256 0.066043 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0414(7) 0.0640(4) 0.0959(8) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.054334 0.063224 0.039901 0.048 Uiso 1 1 calc R U . . .
C48 C 0.0836(7) 0.0966(3) 0.1622(7) 0.037(2) Uani 1 1 d . . . . .
H48 H 0.126338 0.117707 0.151456 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3652(6) 0.2881(3) 0.7212(6) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.375082 0.255924 0.734586 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4123(6) 0.3196(3) 0.7869(6) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.452928 0.308719 0.843635 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3385(6) 0.3801(3) 0.6853(6) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.327048 0.412021 0.670039 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4008(6) 0.3670(3) 0.7707(6) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.2947(6) 0.3462(3) 0.6243(6) 0.025(2) Uani 1 1 d . . . . .
H20 H 0.25302 0.355981 0.567268 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4547(9) 0.4021(4) 0.8369(9) 0.056(3) Uani 1 1 d . U . . .
C30 C 0.4829(12) 0.3918(5) 0.9299(10) 0.090(4) Uani 1 1 d . U . . .
H30 H 0.467762 0.362653 0.950382 0.108 Uiso 1 1 calc R U . . .
C29 C 0.5330(13) 0.4240(6) 0.9919(11) 0.106(5) Uani 1 1 d . U . . .
H29 H 0.548365 0.41823 1.055675 0.127 Uiso 1 1 calc R U . . .
C28 C 0.5612(12) 0.4650(5) 0.9614(11) 0.097(4) Uani 1 1 d . U . . .
H28 H 0.602008 0.485171 1.004342 0.116 Uiso 1 1 calc R U . . .
C27 C 0.5313(9) 0.4768(4) 0.8712(9) 0.057(3) Uani 1 1 d . U . . .
H27 H 0.547485 0.505643 0.850678 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4764(7) 0.4451(3) 0.8107(8) 0.039(2) Uani 1 1 d . U . . .
H26 H 0.452543 0.453388 0.747875 0.046 Uiso 1 1 calc R U . . .
C68 C 0.4314(6) 0.5396(3) 0.6534(6) 0.029(2) Uani 1 1 d . . . . .
H68 H 0.4942 0.547563 0.679493 0.035 Uiso 1 1 calc R U . . .
C67 C 0.3722(6) 0.5500(3) 0.7012(7) 0.031(2) Uani 1 1 d . . . . .
H67 H 0.394766 0.565359 0.758621 0.037 Uiso 1 1 calc R U . . .
C66 C 0.2796(6) 0.5384(3) 0.6662(7) 0.030(2) Uani 1 1 d . . . . .
C65 C 0.2523(6) 0.5160(3) 0.5815(6) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.190337 0.506601 0.554762 0.04 Uiso 1 1 calc R U . . .
C64 C 0.3138(6) 0.5074(3) 0.5368(7) 0.031(2) Uani 1 1 d . . . . .
H64 H 0.292462 0.49282 0.478481 0.037 Uiso 1 1 calc R U . . .
C69 C 0.2130(6) 0.5489(3) 0.7142(7) 0.034(2) Uani 1 1 d . . . . .
C74 C 0.1251(7) 0.5645(3) 0.6675(9) 0.043(3) Uani 1 1 d . . . . .
H74 H 0.108098 0.569646 0.603414 0.052 Uiso 1 1 calc R U . . .
C73 C 0.0624(8) 0.5726(4) 0.7108(10) 0.060(4) Uani 1 1 d . . . . .
H73 H 0.002518 0.582954 0.677183 0.072 Uiso 1 1 calc R U . . .
C72 C 0.0871(9) 0.5657(4) 0.8048(11) 0.063(4) Uani 1 1 d . . . . .
H72 H 0.044217 0.571406 0.835886 0.076 Uiso 1 1 calc R U . . .
C71 C 0.1732(10) 0.5506(5) 0.8520(10) 0.073(4) Uani 1 1 d . . . . .
H71 H 0.189864 0.54579 0.916142 0.088 Uiso 1 1 calc R U . . .
C70 C 0.2378(8) 0.5421(4) 0.8075(9) 0.053(3) Uani 1 1 d . . . . .
H70 H 0.297671 0.531787 0.841159 0.063 Uiso 1 1 calc R U . . .
C53 C 0.3533(7) 0.5323(4) 0.3109(7) 0.039(2) Uani 1 1 d . . . . .
H53 H 0.332999 0.501069 0.310265 0.046 Uiso 1 1 calc R U . . .
C57 C 0.4521(7) 0.5908(3) 0.3785(7) 0.036(2) Uani 1 1 d . . . . .
H57 H 0.503439 0.601943 0.426579 0.044 Uiso 1 1 calc R U . . .
C56 C 0.4084(8) 0.6207(4) 0.3095(8) 0.047(3) Uani 1 1 d . . . . .
H56 H 0.429567 0.651887 0.311718 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3354(9) 0.6070(4) 0.2378(8) 0.054(3) Uani 1 1 d . . . . .
C54 C 0.3067(8) 0.5610(4) 0.2390(7) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.255667 0.54948 0.190943 0.059 Uiso 1 1 calc R U . . .
C59 C 0.2004(10) 0.6314(6) 0.1055(9) 0.079(4) Uani 1 1 d . . . . .
H59 H 0.171395 0.603465 0.113991 0.094 Uiso 1 1 calc R U . . .
C58 C 0.2900(11) 0.6401(4) 0.1612(9) 0.067(4) Uani 1 1 d . . . . .
C63 C 0.3382(11) 0.6800(5) 0.1446(11) 0.079(5) Uani 1 1 d . . . . .
H63 H 0.40017 0.684782 0.181135 0.095 Uiso 1 1 calc R U . . .
C62 C 0.2961(14) 0.7116(6) 0.0764(11) 0.093(6) Uani 1 1 d . . . . .
H62 H 0.328006 0.738022 0.065428 0.112 Uiso 1 1 calc R U . . .
C61 C 0.2020(16) 0.7031(8) 0.0225(12) 0.115(8) Uani 1 1 d . . . . .
H61 H 0.171861 0.724598 -0.024288 0.138 Uiso 1 1 calc R U . . .
C60 C 0.1518(14) 0.6627(7) 0.0374(10) 0.104(7) Uani 1 1 d . . . . .
H60 H 0.089298 0.657708 0.002848 0.124 Uiso 1 1 calc R U . . .
C35 C 0.0683(6) 0.2940(3) 0.4540(6) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.089663 0.294223 0.402901 0.038 Uiso 1 1 calc R U . . .
C34 C -0.0172(6) 0.3127(3) 0.4433(7) 0.034(2) Uani 1 1 d . . . . .
H34 H -0.052037 0.325638 0.386 0.04 Uiso 1 1 calc R U . . .
C33 C -0.0525(6) 0.3126(3) 0.5143(6) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.0046(6) 0.2937(3) 0.5968(6) 0.031(2) Uani 1 1 d . . . . .
H32 H -0.014996 0.293184 0.649076 0.037 Uiso 1 1 calc R U . . .
C31 C 0.0886(7) 0.2759(3) 0.6021(7) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.125205 0.262856 0.658534 0.039 Uiso 1 1 calc R U . . .
C36 C -0.1448(6) 0.3312(3) 0.5053(7) 0.028(2) Uani 1 1 d . . . . .
C37 C -0.2176(7) 0.3226(4) 0.4257(7) 0.040(3) Uani 1 1 d . . . . .
H37 H -0.207978 0.305429 0.376986 0.048 Uiso 1 1 calc R U . . .
C38 C -0.3040(7) 0.3391(4) 0.4179(8) 0.042(3) Uani 1 1 d . . . . .
H38 H -0.353621 0.332523 0.364034 0.051 Uiso 1 1 calc R U . . .
C39 C -0.3194(7) 0.3645(3) 0.4856(7) 0.039(2) Uani 1 1 d . . . . .
H39 H -0.379218 0.375301 0.479467 0.047 Uiso 1 1 calc R U . . .
C40 C -0.2482(7) 0.3744(4) 0.5621(8) 0.045(3) Uani 1 1 d . . . . .
H40 H -0.258584 0.392578 0.609209 0.054 Uiso 1 1 calc R U . . .
C41 C -0.1602(7) 0.3583(3) 0.5728(7) 0.037(2) Uani 1 1 d . . . . .
H41 H -0.110963 0.366016 0.626204 0.044 Uiso 1 1 calc R U . . .
C1S C 0.280(4) 0.0630(12) 0.474(2) 0.22(4) Uani 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   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
Re1 C6 2.086(10) . ?
Re1 C2 2.088(9) . ?
Re1 C1 2.100(9) . ?
Re1 C7 2.102(10) . ?
Re1 C8 2.106(10) . ?
Re1 C5 2.109(10) . ?
Re1 C4 2.111(9) . ?
Re1 C3 2.112(10) . ?
Fe2 N2 2.173(8) . ?
Fe2 N2 2.173(8) 3_666 ?
Fe2 N14 2.189(7) . ?
Fe2 N14 2.189(7) 3_666 ?
Fe2 N13 2.248(8) 3_666 ?
Fe2 N13 2.248(8) . ?
Fe1 N1 1.966(8) . ?
Fe1 N3 1.966(8) 4_566 ?
Fe1 N12 2.014(8) . ?
Fe1 N10 2.033(7) . ?
Fe1 N11 2.050(7) . ?
Fe1 N9 2.062(8) . ?
O1S C1S 1.36(2) . ?
N2 C2 1.159(11) . ?
N6 C6 1.181(12) . ?
N5 C5 1.156(12) . ?
N7 C7 1.143(12) . ?
N8 C8 1.156(12) . ?
N4 C4 1.153(11) . ?
N1 C1 1.136(11) . ?
N9 C13 1.344(12) . ?
N9 C9 1.360(12) . ?
N10 C20 1.340(11) . ?
N10 C24 1.346(11) . ?
N11 C35 1.324(11) . ?
N11 C31 1.343(11) . ?
N12 C46 1.331(12) . ?
N12 C42 1.332(12) . ?
N3 C3 1.145(11) . ?
N13 C53 1.347(12) . ?
N13 C57 1.353(12) . ?
N14 C68 1.345(11) . ?
N14 C64 1.349(11) . ?
C13 C12 1.387(16) . ?
C13 H13 0.95 . ?
C12 C11 1.374(15) . ?
C12 H12 0.95 . ?
C11 C10 1.379(14) . ?
C11 C14 1.502(15) . ?
C10 C9 1.370(14) . ?
C10 H10 0.95 . ?
C9 H9 0.95 . ?
C14 C19 1.351(15) . ?
C14 C15 1.423(17) . ?
C19 C18 1.468(19) . ?
C19 H19 0.95 . ?
C18 C17 1.37(2) . ?
C18 H18 0.95 . ?
C17 C16 1.398(18) . ?
C17 H17 0.95 . ?
C16 C15 1.417(16) . ?
C16 H16 0.95 . ?
C15 H15 0.95 . ?
C42 C43 1.385(14) . ?
C42 H42 0.95 . ?
C43 C44 1.407(13) . ?
C43 H43 0.95 . ?
C44 C45 1.393(14) . ?
C44 C47 1.484(14) . ?
C45 C46 1.367(15) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C48 1.379(14) . ?
C47 C52 1.398(14) . ?
C52 C51 1.375(15) . ?
C52 H52 0.95 . ?
C51 C50 1.387(15) . ?
C51 H51 0.95 . ?
C50 C49 1.373(14) . ?
C50 H50 0.95 . ?
C49 C48 1.385(14) . ?
C49 H49 0.95 . ?
C48 H48 0.95 . ?
C24 C23 1.377(13) . ?
C24 H24 0.95 . ?
C23 C22 1.386(13) . ?
C23 H23 0.95 . ?
C21 C20 1.371(12) . ?
C21 C22 1.410(13) . ?
C21 H21 0.95 . ?
C22 C25 1.485(15) . ?
C20 H20 0.95 . ?
C25 C26 1.375(14) . ?
C25 C30 1.391(17) . ?
C30 C29 1.38(2) . ?
C30 H30 0.95 . ?
C29 C28 1.39(2) . ?
C29 H29 0.95 . ?
C28 C27 1.362(18) . ?
C28 H28 0.95 . ?
C27 C26 1.381(15) . ?
C27 H27 0.95 . ?
C26 H26 0.95 . ?
C68 C67 1.383(13) . ?
C68 H68 0.95 . ?
C67 C66 1.395(12) . ?
C67 H67 0.95 . ?
C66 C65 1.396(13) . ?
C66 C69 1.482(13) . ?
C65 C64 1.367(13) . ?
C65 H65 0.95 . ?
C64 H64 0.95 . ?
C69 C70 1.380(15) . ?
C69 C74 1.389(14) . ?
C74 C73 1.364(15) . ?
C74 H74 0.95 . ?
C73 C72 1.390(19) . ?
C73 H73 0.95 . ?
C72 C71 1.365(18) . ?
C72 H72 0.95 . ?
C71 C70 1.403(15) . ?
C71 H71 0.95 . ?
C70 H70 0.95 . ?
C53 C54 1.382(14) . ?
C53 H53 0.95 . ?
C57 C56 1.365(14) . ?
C57 H57 0.95 . ?
C56 C55 1.357(16) . ?
C56 H56 0.95 . ?
C55 C54 1.398(17) . ?
C55 C58 1.502(16) . ?
C54 H54 0.95 . ?
C59 C58 1.40(2) . ?
C59 C60 1.401(19) . ?
C59 H59 0.95 . ?
C58 C63 1.43(2) . ?
C63 C62 1.385(19) . ?
C63 H63 0.95 . ?
C62 C61 1.44(3) . ?
C62 H62 0.95 . ?
C61 C60 1.46(3) . ?
C61 H61 0.95 . ?
C60 H60 0.95 . ?
C35 C34 1.384(13) . ?
C35 H35 0.95 . ?
C34 C33 1.374(13) . ?
C34 H34 0.95 . ?
C33 C32 1.403(13) . ?
C33 C36 1.488(12) . ?
C32 C31 1.372(13) . ?
C32 H32 0.95 . ?
C31 H31 0.95 . ?
C36 C41 1.383(13) . ?
C36 C37 1.394(14) . ?
C37 C38 1.385(14) . ?
C37 H37 0.95 . ?
C38 C39 1.359(14) . ?
C38 H38 0.95 . ?
C39 C40 1.358(15) . ?
C39 H39 0.95 . ?
C40 C41 1.394(14) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?

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
C6 Re1 C2 76.3(3) . . ?
C6 Re1 C1 71.9(3) . . ?
C2 Re1 C1 99.2(3) . . ?
C6 Re1 C7 143.6(3) . . ?
C2 Re1 C7 90.3(4) . . ?
C1 Re1 C7 144.3(3) . . ?
C6 Re1 C8 72.8(3) . . ?
C2 Re1 C8 76.1(3) . . ?
C1 Re1 C8 144.5(3) . . ?
C7 Re1 C8 71.1(4) . . ?
C6 Re1 C5 132.4(4) . . ?
C2 Re1 C5 144.7(3) . . ?
C1 Re1 C5 76.8(4) . . ?
C7 Re1 C5 75.8(4) . . ?
C8 Re1 C5 126.8(4) . . ?
C6 Re1 C4 127.6(3) . . ?
C2 Re1 C4 70.8(3) . . ?
C1 Re1 C4 74.5(3) . . ?
C7 Re1 C4 76.5(4) . . ?
C8 Re1 C4 133.0(3) . . ?
C5 Re1 C4 74.4(3) . . ?
C6 Re1 C3 76.7(3) . . ?
C2 Re1 C3 145.8(3) . . ?
C1 Re1 C3 91.8(3) . . ?
C7 Re1 C3 99.3(4) . . ?
C8 Re1 C3 76.2(3) . . ?
C5 Re1 C3 69.3(3) . . ?
C4 Re1 C3 143.3(3) . . ?
N2 Fe2 N2 180.0(3) . 3_666 ?
N2 Fe2 N14 90.1(3) . . ?
N2 Fe2 N14 89.9(3) 3_666 . ?
N2 Fe2 N14 89.9(3) . 3_666 ?
N2 Fe2 N14 90.1(3) 3_666 3_666 ?
N14 Fe2 N14 180 . 3_666 ?
N2 Fe2 N13 90.3(3) . 3_666 ?
N2 Fe2 N13 89.7(3) 3_666 3_666 ?
N14 Fe2 N13 89.1(3) . 3_666 ?
N14 Fe2 N13 90.9(3) 3_666 3_666 ?
N2 Fe2 N13 89.7(3) . . ?
N2 Fe2 N13 90.3(3) 3_666 . ?
N14 Fe2 N13 90.9(3) . . ?
N14 Fe2 N13 89.1(3) 3_666 . ?
N13 Fe2 N13 180 3_666 . ?
N1 Fe1 N3 177.4(3) . 4_566 ?
N1 Fe1 N12 89.6(3) . . ?
N3 Fe1 N12 88.7(3) 4_566 . ?
N1 Fe1 N10 91.3(3) . . ?
N3 Fe1 N10 90.4(3) 4_566 . ?
N12 Fe1 N10 178.8(3) . . ?
N1 Fe1 N11 89.3(3) . . ?
N3 Fe1 N11 92.6(3) 4_566 . ?
N12 Fe1 N11 89.7(3) . . ?
N10 Fe1 N11 89.6(3) . . ?
N1 Fe1 N9 88.2(3) . . ?
N3 Fe1 N9 90.0(3) 4_566 . ?
N12 Fe1 N9 95.6(3) . . ?
N10 Fe1 N9 85.1(3) . . ?
N11 Fe1 N9 174.1(3) . . ?
C2 N2 Fe2 169.5(8) . . ?
C1 N1 Fe1 175.0(8) . . ?
C13 N9 C9 114.8(9) . . ?
C13 N9 Fe1 125.1(7) . . ?
C9 N9 Fe1 118.6(7) . . ?
C20 N10 C24 115.4(7) . . ?
C20 N10 Fe1 123.8(6) . . ?
C24 N10 Fe1 120.5(6) . . ?
C35 N11 C31 116.3(8) . . ?
C35 N11 Fe1 120.9(6) . . ?
C31 N11 Fe1 122.7(6) . . ?
C46 N12 C42 116.8(9) . . ?
C46 N12 Fe1 121.9(7) . . ?
C42 N12 Fe1 121.3(7) . . ?
C3 N3 Fe1 175.6(7) . 4_565 ?
C53 N13 C57 115.5(9) . . ?
C53 N13 Fe2 123.9(7) . . ?
C57 N13 Fe2 120.6(7) . . ?
C68 N14 C64 117.1(8) . . ?
C68 N14 Fe2 121.3(6) . . ?
C64 N14 Fe2 121.6(6) . . ?
N1 C1 Re1 175.4(8) . . ?
N5 C5 Re1 176.9(10) . . ?
N3 C3 Re1 173.3(7) . . ?
N7 C7 Re1 176.1(9) . . ?
N8 C8 Re1 178.5(8) . . ?
N2 C2 Re1 176.7(8) . . ?
N6 C6 Re1 178.2(8) . . ?
N4 C4 Re1 179.2(9) . . ?
N9 C13 C12 123.1(10) . . ?
N9 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C11 C12 C13 121.7(10) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C11 C10 115.1(10) . . ?
C12 C11 C14 125.7(10) . . ?
C10 C11 C14 119.2(10) . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N9 C9 C10 123.8(9) . . ?
N9 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C19 C14 C15 120.7(12) . . ?
C19 C14 C11 120.1(12) . . ?
C15 C14 C11 119.1(10) . . ?
C14 C19 C18 118.3(13) . . ?
C14 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C17 C18 C19 119.5(11) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C17 C16 122.5(13) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C16 C15 117.2(14) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C15 C14 121.1(12) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N12 C42 C43 123.3(9) . . ?
N12 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C44 120.7(9) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 113.8(10) . . ?
C45 C44 C47 123.9(9) . . ?
C43 C44 C47 122.2(9) . . ?
C46 C45 C44 122.2(10) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
N12 C46 C45 123.1(10) . . ?
N12 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C52 117.9(10) . . ?
C48 C47 C44 121.9(9) . . ?
C52 C47 C44 120.2(9) . . ?
C51 C52 C47 121.5(11) . . ?
C51 C52 H52 119.2 . . ?
C47 C52 H52 119.2 . . ?
C52 C51 C50 119.2(10) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C49 C50 C51 120.2(10) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C49 C48 119.9(10) . . ?
C50 C49 H49 120 . . ?
C48 C49 H49 120 . . ?
C47 C48 C49 121.2(10) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
N10 C24 C23 123.9(8) . . ?
N10 C24 H24 118 . . ?
C23 C24 H24 118 . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C20 C21 C22 119.3(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 116.1(8) . . ?
C23 C22 C25 122.2(9) . . ?
C21 C22 C25 121.6(9) . . ?
N10 C20 C21 124.9(8) . . ?
N10 C20 H20 117.5 . . ?
C21 C20 H20 117.5 . . ?
C26 C25 C30 118.2(12) . . ?
C26 C25 C22 122.9(11) . . ?
C30 C25 C22 118.9(11) . . ?
C29 C30 C25 119.5(13) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
C30 C29 C28 120.1(15) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C27 C28 C29 121.2(14) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C27 C26 117.3(12) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C25 C26 C27 123.2(11) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
N14 C68 C67 122.3(8) . . ?
N14 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C67 C66 120.9(9) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C66 C65 115.8(9) . . ?
C67 C66 C69 123.3(9) . . ?
C65 C66 C69 120.9(8) . . ?
C64 C65 C66 120.6(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
N14 C64 C65 123.3(9) . . ?
N14 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C70 C69 C74 118.8(10) . . ?
C70 C69 C66 119.4(9) . . ?
C74 C69 C66 121.7(10) . . ?
C73 C74 C69 122.0(12) . . ?
C73 C74 H74 119 . . ?
C69 C74 H74 119 . . ?
C74 C73 C72 119.3(12) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C71 C72 C73 119.6(12) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C71 C70 121.2(14) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C69 C70 C71 119.1(12) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
N13 C53 C54 123.8(10) . . ?
N13 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
N13 C57 C56 123.2(10) . . ?
N13 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C55 C56 C57 121.6(11) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C55 C54 116.6(10) . . ?
C56 C55 C58 120.8(12) . . ?
C54 C55 C58 122.7(12) . . ?
C53 C54 C55 119.3(11) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C58 C59 C60 122.2(18) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C59 C58 C63 120.0(13) . . ?
C59 C58 C55 119.4(14) . . ?
C63 C58 C55 120.6(14) . . ?
C62 C63 C58 121.2(17) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
C63 C62 C61 117.8(18) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C62 C61 C60 122.2(16) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C59 C60 C61 116.5(18) . . ?
C59 C60 H60 121.8 . . ?
C61 C60 H60 121.8 . . ?
N11 C35 C34 123.5(9) . . ?
N11 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C33 C34 C35 120.9(9) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C33 C32 115.6(8) . . ?
C34 C33 C36 122.8(9) . . ?
C32 C33 C36 121.7(8) . . ?
C31 C32 C33 120.1(9) . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
N11 C31 C32 123.6(9) . . ?
N11 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C41 C36 C37 118.6(9) . . ?
C41 C36 C33 121.8(9) . . ?
C37 C36 C33 119.6(8) . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 121.5(10) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.3(10) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 121.1(10) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C36 C41 C40 119.8(10) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?

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
C9 N9 C13 C12 3.6(15) . . . . ?
Fe1 N9 C13 C12 -162.5(9) . . . . ?
N9 C13 C12 C11 -2.8(18) . . . . ?
C13 C12 C11 C10 -2.0(17) . . . . ?
C13 C12 C11 C14 174.6(11) . . . . ?
C12 C11 C10 C9 5.6(17) . . . . ?
C14 C11 C10 C9 -171.2(10) . . . . ?
C13 N9 C9 C10 0.2(15) . . . . ?
Fe1 N9 C9 C10 167.3(9) . . . . ?
C11 C10 C9 N9 -5.0(18) . . . . ?
C12 C11 C14 C19 31.8(18) . . . . ?
C10 C11 C14 C19 -151.7(11) . . . . ?
C12 C11 C14 C15 -144.4(12) . . . . ?
C10 C11 C14 C15 32.0(16) . . . . ?
C15 C14 C19 C18 -9.8(18) . . . . ?
C11 C14 C19 C18 174.0(11) . . . . ?
C14 C19 C18 C17 9.3(19) . . . . ?
C19 C18 C17 C16 -4(2) . . . . ?
C18 C17 C16 C15 -1(2) . . . . ?
C17 C16 C15 C14 0.7(19) . . . . ?
C19 C14 C15 C16 5.0(19) . . . . ?
C11 C14 C15 C16 -178.7(11) . . . . ?
C46 N12 C42 C43 2.2(14) . . . . ?
Fe1 N12 C42 C43 -177.6(7) . . . . ?
N12 C42 C43 C44 -1.9(15) . . . . ?
C42 C43 C44 C45 2.2(15) . . . . ?
C42 C43 C44 C47 -179.4(9) . . . . ?
C43 C44 C45 C46 -3.2(17) . . . . ?
C47 C44 C45 C46 178.4(11) . . . . ?
C42 N12 C46 C45 -3.2(16) . . . . ?
Fe1 N12 C46 C45 176.6(9) . . . . ?
C44 C45 C46 N12 3.9(19) . . . . ?
C45 C44 C47 C48 161.7(11) . . . . ?
C43 C44 C47 C48 -16.6(15) . . . . ?
C45 C44 C47 C52 -18.3(16) . . . . ?
C43 C44 C47 C52 163.4(10) . . . . ?
C48 C47 C52 C51 -0.2(16) . . . . ?
C44 C47 C52 C51 179.8(10) . . . . ?
C47 C52 C51 C50 -0.6(16) . . . . ?
C52 C51 C50 C49 0.5(16) . . . . ?
C51 C50 C49 C48 0.3(16) . . . . ?
C52 C47 C48 C49 1.1(15) . . . . ?
C44 C47 C48 C49 -178.9(9) . . . . ?
C50 C49 C48 C47 -1.2(15) . . . . ?
C20 N10 C24 C23 -0.3(12) . . . . ?
Fe1 N10 C24 C23 174.3(7) . . . . ?
N10 C24 C23 C22 -0.3(14) . . . . ?
C24 C23 C22 C21 0.7(13) . . . . ?
C24 C23 C22 C25 -175.8(9) . . . . ?
C20 C21 C22 C23 -0.5(13) . . . . ?
C20 C21 C22 C25 176.0(9) . . . . ?
C24 N10 C20 C21 0.5(13) . . . . ?
Fe1 N10 C20 C21 -173.9(7) . . . . ?
C22 C21 C20 N10 0.0(14) . . . . ?
C23 C22 C25 C26 150.3(11) . . . . ?
C21 C22 C25 C26 -26.1(17) . . . . ?
C23 C22 C25 C30 -31.2(18) . . . . ?
C21 C22 C25 C30 152.5(13) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C22 C25 C30 C29 179.9(15) . . . . ?
C25 C30 C29 C28 -5(3) . . . . ?
C30 C29 C28 C27 8(3) . . . . ?
C29 C28 C27 C26 -4(3) . . . . ?
C30 C25 C26 C27 6(2) . . . . ?
C22 C25 C26 C27 -175.8(11) . . . . ?
C28 C27 C26 C25 -3(2) . . . . ?
C64 N14 C68 C67 -0.5(13) . . . . ?
Fe2 N14 C68 C67 -177.6(7) . . . . ?
N14 C68 C67 C66 0.9(14) . . . . ?
C68 C67 C66 C65 0.1(13) . . . . ?
C68 C67 C66 C69 -179.9(9) . . . . ?
C67 C66 C65 C64 -1.3(14) . . . . ?
C69 C66 C65 C64 178.6(9) . . . . ?
C68 N14 C64 C65 -0.8(13) . . . . ?
Fe2 N14 C64 C65 176.3(7) . . . . ?
C66 C65 C64 N14 1.8(15) . . . . ?
C67 C66 C69 C70 -41.7(14) . . . . ?
C65 C66 C69 C70 138.3(11) . . . . ?
C67 C66 C69 C74 139.6(10) . . . . ?
C65 C66 C69 C74 -40.3(14) . . . . ?
C70 C69 C74 C73 -0.9(16) . . . . ?
C66 C69 C74 C73 177.7(9) . . . . ?
C69 C74 C73 C72 0.7(17) . . . . ?
C74 C73 C72 C71 -0.4(19) . . . . ?
C73 C72 C71 C70 0(2) . . . . ?
C74 C69 C70 C71 0.7(17) . . . . ?
C66 C69 C70 C71 -177.9(11) . . . . ?
C72 C71 C70 C69 0(2) . . . . ?
C57 N13 C53 C54 -0.5(14) . . . . ?
Fe2 N13 C53 C54 178.7(8) . . . . ?
C53 N13 C57 C56 0.8(14) . . . . ?
Fe2 N13 C57 C56 -178.5(8) . . . . ?
N13 C57 C56 C55 -1.0(17) . . . . ?
C57 C56 C55 C54 0.8(17) . . . . ?
C57 C56 C55 C58 -178.2(11) . . . . ?
N13 C53 C54 C55 0.4(16) . . . . ?
C56 C55 C54 C53 -0.5(16) . . . . ?
C58 C55 C54 C53 178.5(11) . . . . ?
C60 C59 C58 C63 -5(2) . . . . ?
C60 C59 C58 C55 175.0(13) . . . . ?
C56 C55 C58 C59 -159.1(12) . . . . ?
C54 C55 C58 C59 22.0(18) . . . . ?
C56 C55 C58 C63 21.4(18) . . . . ?
C54 C55 C58 C63 -157.5(12) . . . . ?
C59 C58 C63 C62 3(2) . . . . ?
C55 C58 C63 C62 -177.6(12) . . . . ?
C58 C63 C62 C61 0(2) . . . . ?
C63 C62 C61 C60 -1(2) . . . . ?
C58 C59 C60 C61 5(2) . . . . ?
C62 C61 C60 C59 -2(2) . . . . ?
C31 N11 C35 C34 0.8(14) . . . . ?
Fe1 N11 C35 C34 -177.9(7) . . . . ?
N11 C35 C34 C33 -1.2(15) . . . . ?
C35 C34 C33 C32 1.4(13) . . . . ?
C35 C34 C33 C36 -178.5(8) . . . . ?
C34 C33 C32 C31 -1.4(13) . . . . ?
C36 C33 C32 C31 178.6(8) . . . . ?
C35 N11 C31 C32 -0.8(14) . . . . ?
Fe1 N11 C31 C32 177.9(7) . . . . ?
C33 C32 C31 N11 1.1(15) . . . . ?
C34 C33 C36 C41 -137.3(10) . . . . ?
C32 C33 C36 C41 42.7(13) . . . . ?
C34 C33 C36 C37 40.4(13) . . . . ?
C32 C33 C36 C37 -139.6(10) . . . . ?
C41 C36 C37 C38 -3.4(14) . . . . ?
C33 C36 C37 C38 178.8(9) . . . . ?
C36 C37 C38 C39 1.4(16) . . . . ?
C37 C38 C39 C40 0.8(16) . . . . ?
C38 C39 C40 C41 -0.9(16) . . . . ?
C37 C36 C41 C40 3.3(14) . . . . ?
C33 C36 C41 C40 -179.0(9) . . . . ?
C39 C40 C41 C36 -1.2(16) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_solv_220K
_database_code_depnum_ccdc_archive 'CCDC 2400179'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:09:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2862.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4875(3)
_cell_length_b                   28.5837(5)
_cell_length_c                   15.9498(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.302(8)
_cell_angle_gamma                90
_cell_volume                     6703.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    52886
_cell_measurement_theta_min      3.029
_cell_measurement_theta_max      25.35
_cell_measurement_wavelength     0.71075

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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2884

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

_exptl_absorpt_coefficient_mu    2.18
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_number            52886
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             12248
_reflns_number_gt                10528
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+15.3877P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12248
_refine_ls_number_parameters     844
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.049
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.26750(2) 0.37530(2) 0.29573(2) 0.02032(6) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0321(2) Uani 1 2 d S . P . .
Fe1 Fe 0.24819(5) 0.24570(2) 0.53328(5) 0.02800(16) Uani 1 1 d . . . . .
O2S O 0.0710(9) 0.5443(5) 0.0760(11) 0.125(5) Uani 0.5 1 d . . P . .
O1S O 0.253(3) 0.0375(12) 0.5054(18) 0.306(16) Uani 0.5 1 d D U P . .
N2 N 0.4121(3) 0.44344(15) 0.4335(3) 0.0346(10) Uani 1 1 d . . . . .
N6 N 0.4558(3) 0.31517(17) 0.3464(3) 0.0441(12) Uani 1 1 d . . . . .
N5 N 0.0575(3) 0.3396(2) 0.2278(4) 0.0611(16) Uani 1 1 d . . . . .
N7 N 0.1615(4) 0.4655(2) 0.1882(4) 0.0661(17) Uani 1 1 d . . . . .
N8 N 0.3902(4) 0.41854(17) 0.1816(3) 0.0463(13) Uani 1 1 d . . . . .
N4 N 0.1686(3) 0.42149(17) 0.4288(3) 0.0462(12) Uani 1 1 d . . . . .
N1 N 0.2584(3) 0.29373(15) 0.4333(3) 0.0325(10) Uani 1 1 d . . . . .
N9 N 0.3934(3) 0.22605(16) 0.5529(3) 0.0366(11) Uani 1 1 d . . . . .
N10 N 0.3067(3) 0.29859(15) 0.6376(3) 0.0335(10) Uani 1 1 d . . . . .
N11 N 0.1112(3) 0.27403(16) 0.5204(3) 0.0351(10) Uani 1 1 d . . . . .
N12 N 0.1868(3) 0.19387(17) 0.4319(3) 0.0444(12) Uani 1 1 d . . . . .
N3 N 0.2417(3) 0.30310(15) 0.1331(3) 0.0314(10) Uani 1 1 d . . . . .
N13 N 0.4257(3) 0.54888(16) 0.3902(3) 0.0420(12) Uani 1 1 d . . . . .
N14 N 0.4066(3) 0.51526(15) 0.5756(3) 0.0372(11) Uani 1 1 d . . . . .
C1 C 0.2631(3) 0.32180(17) 0.3838(3) 0.0260(11) Uani 1 1 d . . . . .
C5 C 0.1304(3) 0.3531(2) 0.2506(4) 0.0358(13) Uani 1 1 d . . . . .
C3 C 0.2473(3) 0.32924(17) 0.1901(3) 0.0236(10) Uani 1 1 d . . . . .
C7 C 0.1988(4) 0.43339(19) 0.2240(4) 0.0381(13) Uani 1 1 d . . . . .
C8 C 0.3462(4) 0.40353(18) 0.2208(4) 0.0337(12) Uani 1 1 d . . . . .
C2 C 0.3607(3) 0.41851(16) 0.3865(3) 0.0263(11) Uani 1 1 d . . . . .
C6 C 0.3902(3) 0.33668(18) 0.3289(3) 0.0285(11) Uani 1 1 d . . . . .
C4 C 0.2027(3) 0.40536(18) 0.3816(3) 0.0311(12) Uani 1 1 d . . . . .
C13 C 0.4365(4) 0.1911(2) 0.6054(4) 0.0434(14) Uani 1 1 d . . . . .
H13 H 0.401077 0.167655 0.619924 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5309(4) 0.1875(2) 0.6396(4) 0.0474(16) Uani 1 1 d . . . . .
H12 H 0.55732 0.162355 0.676936 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5855(4) 0.2207(2) 0.6187(4) 0.0426(14) Uani 1 1 d . . . . .
C10 C 0.5413(4) 0.2557(2) 0.5610(4) 0.0501(16) Uani 1 1 d . . . . .
H10 H 0.575294 0.278597 0.542828 0.06 Uiso 1 1 calc R U . . .
C9 C 0.4477(4) 0.2571(2) 0.5302(4) 0.0500(16) Uani 1 1 d . . . . .
H9 H 0.419955 0.281164 0.490883 0.06 Uiso 1 1 calc R U . . .
C14 C 0.6859(4) 0.2209(2) 0.6561(4) 0.0481(16) Uani 1 1 d . . . . .
C19 C 0.7359(5) 0.1804(3) 0.6663(5) 0.067(2) Uani 1 1 d . . . . .
H19 H 0.706587 0.151375 0.651747 0.08 Uiso 1 1 calc R U . . .
C18 C 0.8308(5) 0.1828(3) 0.6986(6) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.865215 0.155262 0.703209 0.094 Uiso 1 1 calc R U . . .
C17 C 0.8740(5) 0.2243(3) 0.7233(5) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.937833 0.225151 0.74575 0.092 Uiso 1 1 calc R U . . .
C16 C 0.8254(5) 0.2645(3) 0.7158(6) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.855289 0.293131 0.733594 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7313(4) 0.2628(3) 0.6817(5) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.697707 0.290727 0.675836 0.08 Uiso 1 1 calc R U . . .
C42 C 0.2058(6) 0.1905(3) 0.3608(5) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.250968 0.2105 0.353151 0.095 Uiso 1 1 calc R U . . .
C43 C 0.1655(6) 0.1596(3) 0.2934(5) 0.090(3) Uani 1 1 d . . . . .
H43 H 0.185245 0.159208 0.243418 0.108 Uiso 1 1 calc R U . . .
C44 C 0.0995(4) 0.1305(2) 0.2964(4) 0.0451(14) Uani 1 1 d . . . . .
C45 C 0.0698(8) 0.1377(4) 0.3680(6) 0.136(5) Uani 1 1 d . . . . .
H45 H 0.018152 0.121821 0.37216 0.164 Uiso 1 1 calc R U . . .
C46 C 0.1162(8) 0.1687(4) 0.4343(6) 0.142(5) Uani 1 1 d . . . . .
H46 H 0.09598 0.171811 0.483819 0.17 Uiso 1 1 calc R U . . .
C47 C 0.0546(4) 0.0965(2) 0.2252(4) 0.0441(14) Uani 1 1 d . . . . .
C52 C -0.0086(5) 0.0648(2) 0.2363(5) 0.0576(18) Uani 1 1 d . . . . .
H52 H -0.022512 0.064493 0.289601 0.069 Uiso 1 1 calc R U . . .
C51 C -0.0516(5) 0.0335(2) 0.1698(5) 0.064(2) Uani 1 1 d . . . . .
H51 H -0.094756 0.012375 0.177914 0.077 Uiso 1 1 calc R U . . .
C50 C -0.0312(5) 0.0336(2) 0.0933(5) 0.0577(18) Uani 1 1 d . . . . .
H50 H -0.059684 0.012033 0.048691 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0304(5) 0.0648(2) 0.0802(4) 0.0568(17) Uani 1 1 d . . . . .
H49 H 0.043594 0.064967 0.026572 0.068 Uiso 1 1 calc R U . . .
C48 C 0.0729(4) 0.0958(2) 0.1464(4) 0.0503(16) Uani 1 1 d . . . . .
H48 H 0.115452 0.117066 0.1374 0.06 Uiso 1 1 calc R U . . .
C24 C 0.3600(4) 0.28488(19) 0.7174(4) 0.0388(13) Uani 1 1 d . . . . .
H24 H 0.367644 0.25265 0.729107 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4040(4) 0.3158(2) 0.7831(4) 0.0437(14) Uani 1 1 d . . . . .
H23 H 0.439922 0.30433 0.83822 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3398(4) 0.3777(2) 0.6864(4) 0.0438(13) Uani 1 1 d . . . . .
H21 H 0.330476 0.409793 0.673626 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3961(4) 0.36350(19) 0.7689(4) 0.0409(14) Uani 1 1 d . . . . .
C20 C 0.2977(4) 0.34502(19) 0.6235(4) 0.0392(13) Uani 1 1 d . . . . .
H20 H 0.260855 0.35563 0.568019 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4474(5) 0.3975(2) 0.8364(4) 0.0531(17) Uani 1 1 d . . . . .
C30 C 0.4699(8) 0.3871(3) 0.9248(5) 0.111(4) Uani 1 1 d . . . . .
H30 H 0.449063 0.358988 0.942472 0.133 Uiso 1 1 calc R U . . .
C29 C 0.5223(10) 0.4170(3) 0.9879(6) 0.151(6) Uani 1 1 d . . . . .
H29 H 0.536739 0.40959 1.048137 0.181 Uiso 1 1 calc R U . . .
C28 C 0.5535(8) 0.4578(3) 0.9620(6) 0.113(4) Uani 1 1 d . . . . .
H28 H 0.591097 0.477867 1.004712 0.135 Uiso 1 1 calc R U . . .
C27 C 0.5304(6) 0.4693(2) 0.8755(5) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.550297 0.497743 0.85813 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4773(5) 0.4390(2) 0.8128(4) 0.0528(17) Uani 1 1 d . . . . .
H26 H 0.461432 0.447077 0.752735 0.063 Uiso 1 1 calc R U . . .
C68 C 0.4344(4) 0.5358(2) 0.6546(4) 0.0401(13) Uani 1 1 d . . . . .
H68 H 0.496058 0.544078 0.677826 0.048 Uiso 1 1 calc R U . . .
C67 C 0.3785(4) 0.5456(2) 0.7039(4) 0.0469(15) Uani 1 1 d . . . . .
H67 H 0.402307 0.560436 0.758973 0.056 Uiso 1 1 calc R U . . .
C66 C 0.2868(4) 0.5337(2) 0.6734(4) 0.0450(15) Uani 1 1 d . . . . .
C65 C 0.2586(4) 0.5120(2) 0.5912(4) 0.0524(17) Uani 1 1 d . . . . .
H65 H 0.197524 0.502757 0.566792 0.063 Uiso 1 1 calc R U . . .
C64 C 0.3181(4) 0.5039(2) 0.5455(4) 0.0531(17) Uani 1 1 d . . . . .
H64 H 0.295889 0.489617 0.48975 0.064 Uiso 1 1 calc R U . . .
C69 C 0.2227(4) 0.5442(2) 0.7223(5) 0.0528(17) Uani 1 1 d . . . . .
C74 C 0.1346(4) 0.5583(2) 0.6789(5) 0.063(2) Uani 1 1 d . . . . .
H74 H 0.115929 0.562146 0.617232 0.076 Uiso 1 1 calc R U . . .
C73 C 0.0740(5) 0.5668(3) 0.7239(7) 0.080(3) Uani 1 1 d . . . . .
H73 H 0.014692 0.576848 0.693438 0.097 Uiso 1 1 calc R U . . .
C72 C 0.1000(6) 0.5605(4) 0.8118(8) 0.099(3) Uani 1 1 d . . . . .
H72 H 0.058113 0.565557 0.842602 0.118 Uiso 1 1 calc R U . . .
C71 C 0.1871(7) 0.5469(4) 0.8572(7) 0.122(4) Uani 1 1 d . . . . .
H71 H 0.205095 0.543343 0.918837 0.146 Uiso 1 1 calc R U . . .
C70 C 0.2492(6) 0.5382(4) 0.8115(6) 0.094(3) Uani 1 1 d . . . . .
H70 H 0.308641 0.528296 0.842057 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3528(5) 0.5368(2) 0.3219(5) 0.0610(19) Uani 1 1 d . . . . .
H53 H 0.328683 0.506659 0.32199 0.073 Uiso 1 1 calc R U . . .
C57 C 0.4561(4) 0.5922(2) 0.3852(4) 0.0443(14) Uani 1 1 d . . . . .
H57 H 0.507488 0.602427 0.430832 0.053 Uiso 1 1 calc R U . . .
C56 C 0.4172(5) 0.6227(2) 0.3177(5) 0.0558(16) Uani 1 1 d . . . . .
H56 H 0.441867 0.652821 0.319122 0.067 Uiso 1 1 calc R U . . .
C55 C 0.3433(5) 0.6102(3) 0.2484(5) 0.0581(18) Uani 1 1 d . . . . .
C54 C 0.3112(5) 0.5658(3) 0.2518(5) 0.067(2) Uani 1 1 d . . . . .
H54 H 0.260485 0.555077 0.206096 0.08 Uiso 1 1 calc R U . . .
C59 C 0.2140(8) 0.6354(4) 0.1186(7) 0.122(4) Uani 1 1 d . . . . .
H59 H 0.180646 0.610022 0.12961 0.146 Uiso 1 1 calc R U . . .
C58 C 0.3006(6) 0.6424(3) 0.1721(5) 0.074(2) Uani 1 1 d . . . . .
C63 C 0.3493(7) 0.6811(4) 0.1575(6) 0.103(3) Uani 1 1 d . . . . .
H63 H 0.408838 0.686581 0.194838 0.124 Uiso 1 1 calc R U . . .
C62 C 0.3096(10) 0.7118(4) 0.0874(8) 0.131(5) Uani 1 1 d . . . . .
H62 H 0.34194 0.737717 0.076651 0.157 Uiso 1 1 calc R U . . .
C61 C 0.2211(12) 0.7028(5) 0.0341(7) 0.147(6) Uani 1 1 d . . . . .
H61 H 0.193373 0.723469 -0.012499 0.176 Uiso 1 1 calc R U . . .
C60 C 0.1734(11) 0.6652(5) 0.0474(8) 0.161(6) Uani 1 1 d . . . . .
H60 H 0.114368 0.659179 0.009471 0.193 Uiso 1 1 calc R U . . .
C35 C 0.0643(4) 0.2988(2) 0.4506(4) 0.0468(15) Uani 1 1 d . . . . .
H35 H 0.090688 0.303821 0.405707 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0205(4) 0.3175(2) 0.4394(4) 0.0476(16) Uani 1 1 d . . . . .
H34 H -0.050107 0.334637 0.388088 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0612(4) 0.3113(2) 0.5023(4) 0.0377(13) Uani 1 1 d . . . . .
C32 C -0.0126(4) 0.2872(3) 0.5763(5) 0.0598(19) Uani 1 1 d . . . . .
H32 H -0.036583 0.283194 0.623193 0.072 Uiso 1 1 calc R U . . .
C31 C 0.0711(4) 0.2687(2) 0.5821(4) 0.0555(18) Uani 1 1 d . . . . .
H31 H 0.101704 0.251299 0.632781 0.067 Uiso 1 1 calc R U . . .
C36 C -0.1534(4) 0.3307(2) 0.4924(4) 0.0413(14) Uani 1 1 d . . . . .
C37 C -0.2228(4) 0.3251(3) 0.4148(5) 0.0625(19) Uani 1 1 d . . . . .
H37 H -0.211828 0.31024 0.366624 0.075 Uiso 1 1 calc R U . . .
C38 C -0.3096(4) 0.3415(3) 0.4072(5) 0.072(2) Uani 1 1 d . . . . .
H38 H -0.357252 0.336486 0.35448 0.087 Uiso 1 1 calc R U . . .
C39 C -0.3261(4) 0.3641(2) 0.4734(5) 0.0606(19) Uani 1 1 d . . . . .
H39 H -0.385259 0.374594 0.467355 0.073 Uiso 1 1 calc R U . . .
C40 C -0.2579(5) 0.3721(3) 0.5497(5) 0.0651(19) Uani 1 1 d . . . . .
H40 H -0.26942 0.389072 0.595609 0.078 Uiso 1 1 calc R U . . .
C41 C -0.1709(4) 0.3551(2) 0.5599(5) 0.0575(18) Uani 1 1 d . . . . .
H41 H -0.123865 0.360298 0.613098 0.069 Uiso 1 1 calc R U . . .
C1S C 0.266(4) 0.0698(14) 0.452(3) 0.41(5) Uani 0.5 1 d D . P . .



#----------------------------------------------------------------------------#
#                   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
Re1 C3 2.083(5) . ?
Re1 C1 2.092(5) . ?
Re1 C2 2.096(5) . ?
Re1 C7 2.105(6) . ?
Re1 C5 2.114(5) . ?
Re1 C8 2.116(6) . ?
Re1 C6 2.116(5) . ?
Re1 C4 2.117(5) . ?
Fe2 N2 2.164(4) . ?
Fe2 N2 2.164(4) 3_666 ?
Fe2 N14 2.198(5) . ?
Fe2 N14 2.198(5) 3_666 ?
Fe2 N13 2.253(5) 3_666 ?
Fe2 N13 2.253(5) . ?
Fe1 N3 2.142(4) 4_566 ?
Fe1 N1 2.147(4) . ?
Fe1 N12 2.179(5) . ?
Fe1 N10 2.219(4) . ?
Fe1 N11 2.220(4) . ?
Fe1 N9 2.243(4) . ?
O1S C1S 1.31(2) . ?
N2 C2 1.153(6) . ?
N6 C6 1.145(6) . ?
N5 C5 1.139(7) . ?
N7 C7 1.138(7) . ?
N8 C8 1.143(7) . ?
N4 C4 1.143(6) . ?
N1 C1 1.144(6) . ?
N9 C13 1.339(7) . ?
N9 C9 1.348(7) . ?
N10 C24 1.340(7) . ?
N10 C20 1.346(7) . ?
N11 C31 1.327(7) . ?
N11 C35 1.327(7) . ?
N12 C42 1.264(8) . ?
N12 C46 1.319(10) . ?
N3 C3 1.159(6) . ?
N13 C57 1.338(7) . ?
N13 C53 1.344(8) . ?
N14 C68 1.334(7) . ?
N14 C64 1.343(7) . ?
C13 C12 1.394(8) . ?
C13 H13 0.94 . ?
C12 C11 1.382(8) . ?
C12 H12 0.94 . ?
C11 C10 1.386(8) . ?
C11 C14 1.481(8) . ?
C10 C9 1.377(8) . ?
C10 H10 0.94 . ?
C9 H9 0.94 . ?
C14 C19 1.374(8) . ?
C14 C15 1.384(9) . ?
C19 C18 1.398(10) . ?
C19 H19 0.94 . ?
C18 C17 1.357(11) . ?
C18 H18 0.94 . ?
C17 C16 1.358(11) . ?
C17 H17 0.94 . ?
C16 C15 1.388(9) . ?
C16 H16 0.94 . ?
C15 H15 0.94 . ?
C42 C43 1.378(9) . ?
C42 H42 0.94 . ?
C43 C44 1.331(9) . ?
C43 H43 0.94 . ?
C44 C45 1.374(10) . ?
C44 C47 1.490(8) . ?
C45 C46 1.394(11) . ?
C45 H45 0.94 . ?
C46 H46 0.94 . ?
C47 C48 1.373(8) . ?
C47 C52 1.384(8) . ?
C52 C51 1.387(9) . ?
C52 H52 0.94 . ?
C51 C50 1.354(10) . ?
C51 H51 0.94 . ?
C50 C49 1.368(9) . ?
C50 H50 0.94 . ?
C49 C48 1.379(8) . ?
C49 H49 0.94 . ?
C48 H48 0.94 . ?
C24 C23 1.377(8) . ?
C24 H24 0.94 . ?
C23 C22 1.381(8) . ?
C23 H23 0.94 . ?
C21 C20 1.377(8) . ?
C21 C22 1.391(8) . ?
C21 H21 0.94 . ?
C22 C25 1.482(8) . ?
C20 H20 0.94 . ?
C25 C26 1.370(8) . ?
C25 C30 1.375(9) . ?
C30 C29 1.374(11) . ?
C30 H30 0.94 . ?
C29 C28 1.375(12) . ?
C29 H29 0.94 . ?
C28 C27 1.353(11) . ?
C28 H28 0.94 . ?
C27 C26 1.382(9) . ?
C27 H27 0.94 . ?
C26 H26 0.94 . ?
C68 C67 1.369(8) . ?
C68 H68 0.94 . ?
C67 C66 1.391(8) . ?
C67 H67 0.94 . ?
C66 C65 1.391(8) . ?
C66 C69 1.473(9) . ?
C65 C64 1.362(8) . ?
C65 H65 0.94 . ?
C64 H64 0.94 . ?
C69 C70 1.362(10) . ?
C69 C74 1.382(9) . ?
C74 C73 1.370(10) . ?
C74 H74 0.94 . ?
C73 C72 1.345(13) . ?
C73 H73 0.94 . ?
C72 C71 1.372(13) . ?
C72 H72 0.94 . ?
C71 C70 1.398(11) . ?
C71 H71 0.94 . ?
C70 H70 0.94 . ?
C53 C54 1.379(9) . ?
C53 H53 0.94 . ?
C57 C56 1.368(8) . ?
C57 H57 0.94 . ?
C56 C55 1.366(9) . ?
C56 H56 0.94 . ?
C55 C54 1.370(10) . ?
C55 C58 1.503(9) . ?
C54 H54 0.94 . ?
C59 C58 1.359(12) . ?
C59 C60 1.399(13) . ?
C59 H59 0.94 . ?
C58 C63 1.399(12) . ?
C63 C62 1.402(12) . ?
C63 H63 0.94 . ?
C62 C61 1.391(18) . ?
C62 H62 0.94 . ?
C61 C60 1.359(19) . ?
C61 H61 0.94 . ?
C60 H60 0.94 . ?
C35 C34 1.377(8) . ?
C35 H35 0.94 . ?
C34 C33 1.353(8) . ?
C34 H34 0.94 . ?
C33 C32 1.371(8) . ?
C33 C36 1.492(7) . ?
C32 C31 1.376(8) . ?
C32 H32 0.94 . ?
C31 H31 0.94 . ?
C36 C37 1.369(9) . ?
C36 C41 1.380(9) . ?
C37 C38 1.392(9) . ?
C37 H37 0.94 . ?
C38 C39 1.329(10) . ?
C38 H38 0.94 . ?
C39 C40 1.356(10) . ?
C39 H39 0.94 . ?
C40 C41 1.394(9) . ?
C40 H40 0.94 . ?
C41 H41 0.94 . ?

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
C3 Re1 C1 93.05(18) . . ?
C3 Re1 C2 145.80(18) . . ?
C1 Re1 C2 97.31(19) . . ?
C3 Re1 C7 97.9(2) . . ?
C1 Re1 C7 145.5(2) . . ?
C2 Re1 C7 91.8(2) . . ?
C3 Re1 C5 69.88(18) . . ?
C1 Re1 C5 76.6(2) . . ?
C2 Re1 C5 144.28(19) . . ?
C7 Re1 C5 76.7(2) . . ?
C3 Re1 C8 75.56(18) . . ?
C1 Re1 C8 143.51(19) . . ?
C2 Re1 C8 76.82(19) . . ?
C7 Re1 C8 71.0(2) . . ?
C5 Re1 C8 128.1(2) . . ?
C3 Re1 C6 76.56(18) . . ?
C1 Re1 C6 70.54(18) . . ?
C2 Re1 C6 76.41(19) . . ?
C7 Re1 C6 143.9(2) . . ?
C5 Re1 C6 131.0(2) . . ?
C8 Re1 C6 73.10(19) . . ?
C3 Re1 C4 142.99(18) . . ?
C1 Re1 C4 74.95(19) . . ?
C2 Re1 C4 71.18(19) . . ?
C7 Re1 C4 76.7(2) . . ?
C5 Re1 C4 73.28(19) . . ?
C8 Re1 C4 133.18(19) . . ?
C6 Re1 C4 128.36(19) . . ?
N2 Fe2 N2 180.0(2) . 3_666 ?
N2 Fe2 N14 89.76(16) . . ?
N2 Fe2 N14 90.24(16) 3_666 . ?
N2 Fe2 N14 90.24(16) . 3_666 ?
N2 Fe2 N14 89.77(16) 3_666 3_666 ?
N14 Fe2 N14 180.00(16) . 3_666 ?
N2 Fe2 N13 90.39(17) . 3_666 ?
N2 Fe2 N13 89.61(17) 3_666 3_666 ?
N14 Fe2 N13 87.74(17) . 3_666 ?
N14 Fe2 N13 92.26(17) 3_666 3_666 ?
N2 Fe2 N13 89.61(17) . . ?
N2 Fe2 N13 90.39(17) 3_666 . ?
N14 Fe2 N13 92.26(17) . . ?
N14 Fe2 N13 87.74(17) 3_666 . ?
N13 Fe2 N13 180.0(2) 3_666 . ?
N3 Fe1 N1 178.33(16) 4_566 . ?
N3 Fe1 N12 89.83(17) 4_566 . ?
N1 Fe1 N12 90.03(17) . . ?
N3 Fe1 N10 89.43(16) 4_566 . ?
N1 Fe1 N10 90.76(16) . . ?
N12 Fe1 N10 178.18(17) . . ?
N3 Fe1 N11 92.29(16) 4_566 . ?
N1 Fe1 N11 89.37(16) . . ?
N12 Fe1 N11 89.85(18) . . ?
N10 Fe1 N11 88.52(16) . . ?
N3 Fe1 N9 90.68(16) 4_566 . ?
N1 Fe1 N9 87.69(16) . . ?
N12 Fe1 N9 96.81(18) . . ?
N10 Fe1 N9 84.86(16) . . ?
N11 Fe1 N9 172.72(17) . . ?
C2 N2 Fe2 168.5(4) . . ?
C1 N1 Fe1 175.2(4) . . ?
C13 N9 C9 115.4(5) . . ?
C13 N9 Fe1 123.7(4) . . ?
C9 N9 Fe1 118.7(4) . . ?
C24 N10 C20 116.6(5) . . ?
C24 N10 Fe1 119.8(4) . . ?
C20 N10 Fe1 123.4(4) . . ?
C31 N11 C35 115.1(5) . . ?
C31 N11 Fe1 123.1(4) . . ?
C35 N11 Fe1 121.8(4) . . ?
C42 N12 C46 114.5(6) . . ?
C42 N12 Fe1 123.2(4) . . ?
C46 N12 Fe1 121.5(5) . . ?
C3 N3 Fe1 173.4(4) . 4_565 ?
C57 N13 C53 114.3(5) . . ?
C57 N13 Fe2 121.2(4) . . ?
C53 N13 Fe2 124.4(4) . . ?
C68 N14 C64 115.7(5) . . ?
C68 N14 Fe2 122.2(4) . . ?
C64 N14 Fe2 122.0(4) . . ?
N1 C1 Re1 177.1(4) . . ?
N5 C5 Re1 177.4(6) . . ?
N3 C3 Re1 175.9(4) . . ?
N7 C7 Re1 177.5(6) . . ?
N8 C8 Re1 178.6(5) . . ?
N2 C2 Re1 177.1(5) . . ?
N6 C6 Re1 178.9(5) . . ?
N4 C4 Re1 179.2(5) . . ?
N9 C13 C12 123.8(5) . . ?
N9 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C11 C10 116.5(5) . . ?
C12 C11 C14 123.4(5) . . ?
C10 C11 C14 120.1(5) . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
N9 C9 C10 124.2(5) . . ?
N9 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C19 C14 C15 118.6(6) . . ?
C19 C14 C11 121.8(6) . . ?
C15 C14 C11 119.6(6) . . ?
C14 C19 C18 119.4(8) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C17 C18 C19 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C14 C15 C16 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N12 C42 C43 124.9(6) . . ?
N12 C42 H42 117.6 . . ?
C43 C42 H42 117.6 . . ?
C44 C43 C42 122.6(7) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 113.3(6) . . ?
C43 C44 C47 124.2(6) . . ?
C45 C44 C47 122.2(6) . . ?
C44 C45 C46 120.0(8) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
N12 C46 C45 124.0(8) . . ?
N12 C46 H46 118 . . ?
C45 C46 H46 118 . . ?
C48 C47 C52 117.7(6) . . ?
C48 C47 C44 121.7(5) . . ?
C52 C47 C44 120.6(6) . . ?
C47 C52 C51 120.9(7) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C50 C51 C52 119.8(7) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C50 C49 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C49 C48 119.4(7) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C47 C48 C49 121.6(6) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
N10 C24 C23 123.0(5) . . ?
N10 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C25 121.9(5) . . ?
C21 C22 C25 122.0(5) . . ?
N10 C20 C21 123.2(5) . . ?
N10 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C26 C25 C30 118.1(6) . . ?
C26 C25 C22 121.2(6) . . ?
C30 C25 C22 120.6(6) . . ?
C29 C30 C25 121.1(8) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C27 C28 C29 120.5(8) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C25 C26 C27 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
N14 C68 C67 124.0(5) . . ?
N14 C68 H68 118 . . ?
C67 C68 H68 118 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C65 C66 C67 115.0(6) . . ?
C65 C66 C69 121.7(5) . . ?
C67 C66 C69 123.2(6) . . ?
C64 C65 C66 121.0(5) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
N14 C64 C65 123.7(6) . . ?
N14 C64 H64 118.2 . . ?
C65 C64 H64 118.2 . . ?
C70 C69 C74 119.1(7) . . ?
C70 C69 C66 119.7(6) . . ?
C74 C69 C66 121.1(6) . . ?
C73 C74 C69 121.3(8) . . ?
C73 C74 H74 119.4 . . ?
C69 C74 H74 119.4 . . ?
C72 C73 C74 119.6(8) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C72 C71 120.7(9) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C71 C70 119.9(9) . . ?
C72 C71 H71 120 . . ?
C70 C71 H71 120 . . ?
C69 C70 C71 119.4(8) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
N13 C53 C54 124.3(6) . . ?
N13 C53 H53 117.9 . . ?
C54 C53 H53 117.9 . . ?
N13 C57 C56 124.1(6) . . ?
N13 C57 H57 118 . . ?
C56 C57 H57 118 . . ?
C55 C56 C57 121.4(7) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C55 C54 115.5(6) . . ?
C56 C55 C58 122.6(7) . . ?
C54 C55 C58 121.8(7) . . ?
C55 C54 C53 120.4(7) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C58 C59 C60 121.6(12) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C58 C63 119.2(8) . . ?
C59 C58 C55 121.0(9) . . ?
C63 C58 C55 119.7(8) . . ?
C58 C63 C62 120.2(11) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C61 C62 C63 118.3(12) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C60 C61 C62 122.0(11) . . ?
C60 C61 H61 119 . . ?
C62 C61 H61 119 . . ?
C61 C60 C59 118.7(14) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
N11 C35 C34 124.3(5) . . ?
N11 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 C36 121.7(5) . . ?
C32 C33 C36 121.7(5) . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N11 C31 C32 123.8(6) . . ?
N11 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C37 C36 C41 118.2(6) . . ?
C37 C36 C33 120.4(6) . . ?
C41 C36 C33 121.4(6) . . ?
C36 C37 C38 120.2(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.3(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 119.8(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 120.3(7) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?

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
C9 N9 C13 C12 3.7(9) . . . . ?
Fe1 N9 C13 C12 -159.3(5) . . . . ?
N9 C13 C12 C11 -1.0(10) . . . . ?
C13 C12 C11 C10 -2.1(9) . . . . ?
C13 C12 C11 C14 176.5(6) . . . . ?
C12 C11 C10 C9 2.4(10) . . . . ?
C14 C11 C10 C9 -176.2(6) . . . . ?
C13 N9 C9 C10 -3.4(10) . . . . ?
Fe1 N9 C9 C10 160.5(5) . . . . ?
C11 C10 C9 N9 0.4(11) . . . . ?
C12 C11 C14 C19 41.3(10) . . . . ?
C10 C11 C14 C19 -140.2(7) . . . . ?
C12 C11 C14 C15 -138.7(7) . . . . ?
C10 C11 C14 C15 39.8(9) . . . . ?
C15 C14 C19 C18 -2.6(11) . . . . ?
C11 C14 C19 C18 177.4(7) . . . . ?
C14 C19 C18 C17 2.7(12) . . . . ?
C19 C18 C17 C16 -1.0(13) . . . . ?
C18 C17 C16 C15 -0.7(13) . . . . ?
C19 C14 C15 C16 0.9(11) . . . . ?
C11 C14 C15 C16 -179.1(7) . . . . ?
C17 C16 C15 C14 0.8(13) . . . . ?
C46 N12 C42 C43 -7.3(15) . . . . ?
Fe1 N12 C42 C43 -176.9(8) . . . . ?
N12 C42 C43 C44 1.5(16) . . . . ?
C42 C43 C44 C45 6.6(14) . . . . ?
C42 C43 C44 C47 -179.7(8) . . . . ?
C43 C44 C45 C46 -8.4(16) . . . . ?
C47 C44 C45 C46 177.7(10) . . . . ?
C42 N12 C46 C45 5.0(18) . . . . ?
Fe1 N12 C46 C45 174.8(10) . . . . ?
C44 C45 C46 N12 3(2) . . . . ?
C43 C44 C47 C48 -6.0(11) . . . . ?
C45 C44 C47 C48 167.2(9) . . . . ?
C43 C44 C47 C52 175.0(8) . . . . ?
C45 C44 C47 C52 -11.8(11) . . . . ?
C48 C47 C52 C51 0.0(10) . . . . ?
C44 C47 C52 C51 179.1(6) . . . . ?
C47 C52 C51 C50 0.6(11) . . . . ?
C52 C51 C50 C49 -1.1(11) . . . . ?
C51 C50 C49 C48 1.0(11) . . . . ?
C52 C47 C48 C49 -0.1(10) . . . . ?
C44 C47 C48 C49 -179.2(6) . . . . ?
C50 C49 C48 C47 -0.4(10) . . . . ?
C20 N10 C24 C23 0.1(8) . . . . ?
Fe1 N10 C24 C23 175.0(4) . . . . ?
N10 C24 C23 C22 -0.9(9) . . . . ?
C24 C23 C22 C21 1.7(9) . . . . ?
C24 C23 C22 C25 -176.1(6) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C20 C21 C22 C25 176.0(6) . . . . ?
C24 N10 C20 C21 -0.2(8) . . . . ?
Fe1 N10 C20 C21 -174.9(4) . . . . ?
C22 C21 C20 N10 1.1(9) . . . . ?
C23 C22 C25 C26 146.7(7) . . . . ?
C21 C22 C25 C26 -31.0(10) . . . . ?
C23 C22 C25 C30 -30.2(11) . . . . ?
C21 C22 C25 C30 152.1(8) . . . . ?
C26 C25 C30 C29 -1.2(16) . . . . ?
C22 C25 C30 C29 175.8(11) . . . . ?
C25 C30 C29 C28 -1(2) . . . . ?
C30 C29 C28 C27 2(2) . . . . ?
C29 C28 C27 C26 -1.9(17) . . . . ?
C30 C25 C26 C27 1.4(12) . . . . ?
C22 C25 C26 C27 -175.5(7) . . . . ?
C28 C27 C26 C25 0.1(13) . . . . ?
C64 N14 C68 C67 -0.3(9) . . . . ?
Fe2 N14 C68 C67 -179.5(5) . . . . ?
N14 C68 C67 C66 0.7(10) . . . . ?
C68 C67 C66 C65 -0.2(9) . . . . ?
C68 C67 C66 C69 -178.5(6) . . . . ?
C67 C66 C65 C64 -0.6(10) . . . . ?
C69 C66 C65 C64 177.7(6) . . . . ?
C68 N14 C64 C65 -0.5(9) . . . . ?
Fe2 N14 C64 C65 178.7(5) . . . . ?
C66 C65 C64 N14 1.0(11) . . . . ?
C65 C66 C69 C70 140.5(8) . . . . ?
C67 C66 C69 C70 -41.3(10) . . . . ?
C65 C66 C69 C74 -36.7(10) . . . . ?
C67 C66 C69 C74 141.4(7) . . . . ?
C70 C69 C74 C73 0.7(12) . . . . ?
C66 C69 C74 C73 178.0(7) . . . . ?
C69 C74 C73 C72 -1.1(13) . . . . ?
C74 C73 C72 C71 1.6(16) . . . . ?
C73 C72 C71 C70 -1.6(18) . . . . ?
C74 C69 C70 C71 -0.7(14) . . . . ?
C66 C69 C70 C71 -178.0(9) . . . . ?
C72 C71 C70 C69 1.1(17) . . . . ?
C57 N13 C53 C54 -0.2(10) . . . . ?
Fe2 N13 C53 C54 -175.4(6) . . . . ?
C53 N13 C57 C56 0.8(9) . . . . ?
Fe2 N13 C57 C56 176.2(5) . . . . ?
N13 C57 C56 C55 -1.0(10) . . . . ?
C57 C56 C55 C54 0.5(10) . . . . ?
C57 C56 C55 C58 -178.3(6) . . . . ?
C56 C55 C54 C53 0.0(11) . . . . ?
C58 C55 C54 C53 178.9(7) . . . . ?
N13 C53 C54 C55 -0.2(12) . . . . ?
C60 C59 C58 C63 2.1(16) . . . . ?
C60 C59 C58 C55 180.0(10) . . . . ?
C56 C55 C58 C59 -160.4(8) . . . . ?
C54 C55 C58 C59 20.8(12) . . . . ?
C56 C55 C58 C63 17.5(11) . . . . ?
C54 C55 C58 C63 -161.3(8) . . . . ?
C59 C58 C63 C62 -1.1(14) . . . . ?
C55 C58 C63 C62 -179.0(8) . . . . ?
C58 C63 C62 C61 0.6(16) . . . . ?
C63 C62 C61 C60 -1(2) . . . . ?
C62 C61 C60 C59 2(2) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C31 N11 C35 C34 -1.0(10) . . . . ?
Fe1 N11 C35 C34 -179.4(5) . . . . ?
N11 C35 C34 C33 0.2(10) . . . . ?
C35 C34 C33 C32 1.9(10) . . . . ?
C35 C34 C33 C36 -179.4(6) . . . . ?
C34 C33 C32 C31 -3.1(10) . . . . ?
C36 C33 C32 C31 178.2(6) . . . . ?
C35 N11 C31 C32 -0.3(10) . . . . ?
Fe1 N11 C31 C32 178.1(6) . . . . ?
C33 C32 C31 N11 2.4(12) . . . . ?
C34 C33 C36 C37 46.6(9) . . . . ?
C32 C33 C36 C37 -134.7(7) . . . . ?
C34 C33 C36 C41 -132.4(7) . . . . ?
C32 C33 C36 C41 46.2(9) . . . . ?
C41 C36 C37 C38 -3.7(11) . . . . ?
C33 C36 C37 C38 177.3(7) . . . . ?
C36 C37 C38 C39 2.3(13) . . . . ?
C37 C38 C39 C40 0.7(12) . . . . ?
C38 C39 C40 C41 -2.3(12) . . . . ?
C37 C36 C41 C40 2.1(10) . . . . ?
C33 C36 C41 C40 -178.8(6) . . . . ?
C39 C40 C41 C36 0.8(11) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_85K
_database_code_depnum_ccdc_archive 'CCDC 2400180'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T11:49:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4144(7)
_cell_length_b                   28.7109(13)
_cell_length_c                   15.3458(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.8800(10)
_cell_angle_gamma                90
_cell_volume                     6426.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    64278
_cell_measurement_theta_min      2.545
_cell_measurement_theta_max      25.166
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_number            64278
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.166
_diffrn_reflns_theta_full        25.166
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11503
_reflns_number_gt                10438
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+47.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11503
_refine_ls_number_parameters     835
_refine_ls_number_restraints     30
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.26978(2) 0.37014(2) 0.29873(2) 0.01131(7) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0138(2) Uani 1 2 d S . P . .
Fe1 Fe 0.25132(5) 0.25190(2) 0.54554(5) 0.01710(15) Uani 1 1 d . . . . .
N2 N 0.4136(3) 0.44138(14) 0.4367(3) 0.0169(9) Uani 1 1 d . . . . .
N6 N 0.4619(3) 0.31145(16) 0.3606(3) 0.0252(10) Uani 1 1 d . . . . .
N5 N 0.0579(3) 0.33469(17) 0.2221(4) 0.0323(11) Uani 1 1 d . . . . .
N7 N 0.1627(3) 0.45836(18) 0.1783(4) 0.0388(13) Uani 1 1 d . . . . .
N8 N 0.3945(3) 0.41026(15) 0.1791(3) 0.0241(10) Uani 1 1 d . . . . .
N4 N 0.1693(3) 0.42047(16) 0.4320(3) 0.0247(10) Uani 1 1 d . . . . .
N1 N 0.2551(3) 0.29341(14) 0.4479(3) 0.0177(9) Uani 1 1 d . . . . .
N9 N 0.3824(3) 0.23409(15) 0.5599(3) 0.0227(9) Uani 1 1 d . . . . .
N10 N 0.3074(3) 0.30085(14) 0.6408(3) 0.0166(8) Uani 1 1 d . . . . .
N11 N 0.1250(3) 0.27560(14) 0.5343(3) 0.0190(9) Uani 1 1 d . . . . .
N12 N 0.1961(3) 0.20223(15) 0.4529(3) 0.0229(9) Uani 1 1 d . . . . .
N3 N 0.2496(3) 0.29191(14) 0.1407(3) 0.0171(9) Uani 1 1 d . . . . .
N13 N 0.4239(3) 0.54485(14) 0.3786(3) 0.0182(9) Uani 1 1 d . . . . .
N14 N 0.4025(3) 0.51893(14) 0.5714(3) 0.0167(8) Uani 1 1 d . . . . .
C1 C 0.2623(3) 0.31940(16) 0.3938(3) 0.0157(10) Uani 1 1 d . . . . .
C5 C 0.1318(3) 0.34805(17) 0.2483(4) 0.0203(11) Uani 1 1 d . . . . .
C3 C 0.2530(3) 0.31998(16) 0.1950(3) 0.0137(9) Uani 1 1 d . . . . .
C7 C 0.2013(4) 0.42691(18) 0.2189(4) 0.0229(11) Uani 1 1 d . . . . .
C8 C 0.3489(3) 0.39641(16) 0.2197(3) 0.0175(10) Uani 1 1 d . . . . .
C2 C 0.3623(3) 0.41546(16) 0.3907(3) 0.0140(9) Uani 1 1 d . . . . .
C6 C 0.3949(3) 0.33243(17) 0.3396(3) 0.0176(10) Uani 1 1 d . . . . .
C4 C 0.2035(3) 0.40274(17) 0.3839(3) 0.0173(10) Uani 1 1 d . . . . .
C13 C 0.4229(5) 0.1933(2) 0.5957(5) 0.0368(15) Uani 1 1 d . . . . .
H13 H 0.385706 0.168415 0.599704 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5173(5) 0.1871(2) 0.6268(6) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.541375 0.158815 0.653356 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5773(5) 0.2224(2) 0.6191(5) 0.0440(18) Uani 1 1 d . . . . .
C10 C 0.5330(4) 0.2620(2) 0.5736(4) 0.0283(12) Uani 1 1 d . . . . .
H10 H 0.567603 0.285486 0.559213 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4400(4) 0.26738(18) 0.5494(4) 0.0241(11) Uani 1 1 d . . . . .
H9 H 0.414985 0.295723 0.524064 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6791(5) 0.2211(3) 0.6584(6) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.7253(6) 0.1796(3) 0.6676(5) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.693663 0.151533 0.655995 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8234(5) 0.1806(3) 0.6955(5) 0.056(2) Uani 1 1 d . U . . .
H18 H 0.855231 0.15342 0.692757 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8723(5) 0.2220(3) 0.7272(5) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.936007 0.221652 0.748661 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8250(5) 0.2640(3) 0.7264(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.856693 0.291336 0.748612 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7304(5) 0.2636(3) 0.6918(5) 0.0494(18) Uani 1 1 d . . . . .
H15 H 0.698545 0.291356 0.689697 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2277(4) 0.19217(17) 0.3834(4) 0.0213(11) Uani 1 1 d . . . . .
H42 H 0.278383 0.20849 0.379356 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1892(4) 0.15906(19) 0.3178(4) 0.0235(11) Uani 1 1 d . . . . .
H43 H 0.214518 0.153429 0.271353 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1129(4) 0.13381(18) 0.3198(4) 0.0229(11) Uani 1 1 d . . . . .
C45 C 0.0800(4) 0.1444(2) 0.3922(4) 0.0312(13) Uani 1 1 d . . . . .
H45 H 0.0289 0.128873 0.397207 0.037 Uiso 1 1 calc R U . . .
C46 C 0.1226(4) 0.1777(2) 0.4561(4) 0.0308(13) Uani 1 1 d . . . . .
H46 H 0.099566 0.183649 0.504065 0.037 Uiso 1 1 calc R U . . .
C47 C 0.0682(4) 0.09819(17) 0.2485(4) 0.0219(11) Uani 1 1 d . . . . .
C52 C 0.0059(4) 0.06581(19) 0.2635(4) 0.0269(12) Uani 1 1 d . . . . .
H52 H -0.006718 0.066321 0.318773 0.032 Uiso 1 1 calc R U . . .
C51 C -0.0365(4) 0.03334(19) 0.1972(4) 0.0285(12) Uani 1 1 d . . . . .
H51 H -0.077475 0.012117 0.207922 0.034 Uiso 1 1 calc R U . . .
C50 C -0.0183(4) 0.03228(19) 0.1147(4) 0.0284(12) Uani 1 1 d . . . . .
H50 H -0.047052 0.010318 0.070205 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0424(4) 0.06369(19) 0.0981(4) 0.0277(12) Uani 1 1 d . . . . .
H49 H 0.05472 0.062946 0.042665 0.033 Uiso 1 1 calc R U . . .
C48 C 0.0849(4) 0.09629(19) 0.1648(4) 0.0244(11) Uani 1 1 d . . . . .
H48 H 0.125562 0.117443 0.153331 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3679(3) 0.28889(17) 0.7232(3) 0.0184(10) Uani 1 1 d . . . . .
H24 H 0.377596 0.257389 0.736999 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4158(4) 0.32054(18) 0.7874(4) 0.0231(11) Uani 1 1 d . . . . .
H23 H 0.456387 0.310165 0.843108 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3407(3) 0.38074(17) 0.6859(3) 0.0196(10) Uani 1 1 d . . . . .
H21 H 0.329661 0.412058 0.670917 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4041(4) 0.36835(19) 0.7701(4) 0.0261(12) Uani 1 1 d . . . . .
C20 C 0.2938(3) 0.34700(17) 0.6241(3) 0.0176(10) Uani 1 1 d . . . . .
H20 H 0.251152 0.356444 0.568775 0.021 Uiso 1 1 calc R U . . .
C25 C 0.4580(6) 0.4029(2) 0.8367(4) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.4806(9) 0.3943(4) 0.9297(7) 0.097(3) Uani 1 1 d . U . . .
H30 H 0.463259 0.366238 0.949627 0.116 Uiso 1 1 calc R U . . .
C28 C 0.5642(9) 0.4680(4) 0.9611(9) 0.113(4) Uani 1 1 d . U . . .
H28 H 0.608046 0.486991 1.001433 0.135 Uiso 1 1 calc R U . . .
C27 C 0.5320(5) 0.4782(2) 0.8699(5) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.54729 0.506279 0.848294 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4767(4) 0.44670(18) 0.8096(4) 0.0261(12) Uani 1 1 d . . . . .
H26 H 0.450835 0.455178 0.748141 0.031 Uiso 1 1 calc R U . . .
C68 C 0.4293(3) 0.54108(16) 0.6524(3) 0.0182(10) Uani 1 1 d . . . . .
H68 H 0.490491 0.5499 0.676939 0.022 Uiso 1 1 calc R U . . .
C67 C 0.3711(3) 0.55150(17) 0.7015(3) 0.0188(10) Uani 1 1 d . . . . .
H67 H 0.393606 0.566653 0.757941 0.023 Uiso 1 1 calc R U . . .
C66 C 0.2790(3) 0.53945(17) 0.6670(4) 0.0201(10) Uani 1 1 d . . . . .
C65 C 0.2514(4) 0.51624(18) 0.5827(4) 0.0244(11) Uani 1 1 d . . . . .
H65 H 0.190767 0.506886 0.556604 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3141(3) 0.50713(17) 0.5379(4) 0.0209(11) Uani 1 1 d . . . . .
H64 H 0.293629 0.491945 0.4814 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2130(4) 0.54956(19) 0.7161(4) 0.0258(12) Uani 1 1 d . . . . .
C74 C 0.1247(4) 0.56479(19) 0.6675(4) 0.0298(13) Uani 1 1 d . . . . .
H74 H 0.107471 0.569475 0.604205 0.036 Uiso 1 1 calc R U . . .
C73 C 0.0624(4) 0.5730(2) 0.7146(5) 0.0413(17) Uani 1 1 d . . . . .
H73 H 0.003477 0.583178 0.682266 0.05 Uiso 1 1 calc R U . . .
C72 C 0.0868(5) 0.5661(2) 0.8074(6) 0.0474(18) Uani 1 1 d . . . . .
H72 H 0.044612 0.571702 0.838016 0.057 Uiso 1 1 calc R U . . .
C71 C 0.1733(5) 0.5511(3) 0.8555(5) 0.055(2) Uani 1 1 d . . . . .
H71 H 0.18973 0.546171 0.918705 0.066 Uiso 1 1 calc R U . . .
C70 C 0.2369(5) 0.5431(2) 0.8102(5) 0.0416(16) Uani 1 1 d . . . . .
H70 H 0.295896 0.533277 0.84342 0.05 Uiso 1 1 calc R U . . .
C53 C 0.3511(4) 0.53003(19) 0.3089(4) 0.0251(11) Uani 1 1 d . . . . .
H53 H 0.333048 0.499158 0.309513 0.03 Uiso 1 1 calc R U . . .
C57 C 0.4476(4) 0.58956(18) 0.3744(4) 0.0225(11) Uani 1 1 d . . . . .
H57 H 0.497565 0.601023 0.421576 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4027(5) 0.6192(2) 0.3047(4) 0.0396(16) Uani 1 1 d . . . . .
H56 H 0.42286 0.649838 0.305644 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3279(5) 0.6043(2) 0.2330(5) 0.0498(19) Uani 1 1 d . . . . .
C54 C 0.3018(4) 0.5577(2) 0.2369(4) 0.0377(15) Uani 1 1 d . . . . .
H54 H 0.251497 0.545637 0.190932 0.045 Uiso 1 1 calc R U . . .
C59 C 0.1901(5) 0.6264(3) 0.1003(4) 0.0479(19) Uani 1 1 d . . . . .
H59 H 0.163855 0.598464 0.109318 0.057 Uiso 1 1 calc R U . . .
C58 C 0.2807(7) 0.6366(3) 0.1542(6) 0.063(2) Uani 1 1 d . . . . .
C63 C 0.3282(8) 0.6764(3) 0.1353(7) 0.075(3) Uani 1 1 d . . . . .
H63 H 0.389732 0.681129 0.168455 0.09 Uiso 1 1 calc R U . . .
C62 C 0.2819(9) 0.7079(4) 0.0676(7) 0.089(4) Uani 1 1 d . . . . .
H62 H 0.31146 0.73433 0.05613 0.107 Uiso 1 1 calc R U . . .
C60 C 0.1390(8) 0.6571(4) 0.0339(6) 0.081(3) Uani 1 1 d . . . . .
H60 H 0.077263 0.652087 0.002059 0.097 Uiso 1 1 calc R U . . .
C35 C 0.0688(4) 0.29308(19) 0.4546(4) 0.0240(11) Uani 1 1 d . . . . .
H35 H 0.088462 0.292535 0.403389 0.029 Uiso 1 1 calc R U . . .
C34 C -0.0156(4) 0.31162(19) 0.4448(4) 0.0257(12) Uani 1 1 d . . . . .
H34 H -0.050593 0.323867 0.388191 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0496(3) 0.31237(17) 0.5178(4) 0.0203(11) Uani 1 1 d . . . . .
C32 C 0.0082(4) 0.29436(18) 0.6004(4) 0.0232(11) Uani 1 1 d . . . . .
H32 H -0.010626 0.294328 0.652261 0.028 Uiso 1 1 calc R U . . .
C31 C 0.0932(4) 0.27651(17) 0.6062(4) 0.0210(11) Uani 1 1 d . . . . .
H31 H 0.130086 0.264601 0.662324 0.025 Uiso 1 1 calc R U . . .
C36 C -0.1418(4) 0.33117(17) 0.5075(4) 0.0223(11) Uani 1 1 d . . . . .
C37 C -0.2152(4) 0.3206(2) 0.4292(4) 0.0262(12) Uani 1 1 d . . . . .
H37 H -0.205685 0.302523 0.382825 0.031 Uiso 1 1 calc R U . . .
C38 C -0.3027(4) 0.3371(2) 0.4198(4) 0.0301(13) Uani 1 1 d . . . . .
H38 H -0.351696 0.329538 0.367792 0.036 Uiso 1 1 calc R U . . .
C39 C -0.3168(4) 0.36455(19) 0.4875(4) 0.0293(13) Uani 1 1 d . . . . .
H39 H -0.375325 0.375462 0.481299 0.035 Uiso 1 1 calc R U . . .
C40 C -0.2442(4) 0.3758(2) 0.5645(4) 0.0336(14) Uani 1 1 d . . . . .
H40 H -0.253787 0.394843 0.60961 0.04 Uiso 1 1 calc R U . . .
C41 C -0.1573(4) 0.35915(19) 0.5751(4) 0.0290(13) Uani 1 1 d . . . . .
H41 H -0.108856 0.366645 0.627704 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5296(11) 0.4273(5) 0.9951(11) 0.140(5) Uani 1 1 d . U . . .
H29 H 0.539285 0.423201 1.057693 0.168 Uiso 1 1 calc R U . . .
C61 C 0.1894(9) 0.6992(5) 0.0164(7) 0.101(5) Uani 1 1 d . . . . .
H61 H 0.15854 0.720043 -0.029507 0.122 Uiso 1 1 calc R U . . .
O1S O 0.0734(11) 0.5343(5) 0.0610(11) 0.096(5) Uani 0.5 1 d . . P A 1
O2S O 0.0009(16) 0.5579(9) -0.0007(16) 0.153(8) Uani 0.5 1 d . U P B 2



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.091(5) . ?
Re1 C3 2.099(5) . ?
Re1 C2 2.101(5) . ?
Re1 C7 2.106(5) . ?
Re1 C5 2.112(5) . ?
Re1 C8 2.118(5) . ?
Re1 C4 2.119(5) . ?
Re1 C6 2.122(5) . ?
Fe2 N2 2.171(4) . ?
Fe2 N2 2.171(4) 3_666 ?
Fe2 N14 2.195(4) 3_666 ?
Fe2 N14 2.195(4) . ?
Fe2 N13 2.256(4) . ?
Fe2 N13 2.256(4) 3_666 ?
Fe1 N1 1.930(4) . ?
Fe1 N3 1.934(4) 4_566 ?
Fe1 N12 1.999(4) . ?
Fe1 N10 2.011(4) . ?
Fe1 N11 2.017(4) . ?
Fe1 N9 2.026(5) . ?
N2 C2 1.148(6) . ?
N6 C6 1.149(7) . ?
N5 C5 1.144(7) . ?
N7 C7 1.148(7) . ?
N8 C8 1.150(7) . ?
N4 C4 1.155(6) . ?
N1 C1 1.149(6) . ?
N9 C9 1.349(7) . ?
N9 C13 1.357(7) . ?
N10 C24 1.350(6) . ?
N10 C20 1.353(6) . ?
N11 C31 1.344(7) . ?
N11 C35 1.346(7) . ?
N12 C42 1.340(7) . ?
N12 C46 1.348(7) . ?
N3 C3 1.148(6) . ?
N13 C57 1.342(7) . ?
N13 C53 1.344(7) . ?
N14 C64 1.335(6) . ?
N14 C68 1.338(6) . ?
C13 C12 1.389(10) . ?
C12 C11 1.403(10) . ?
C11 C10 1.392(8) . ?
C11 C14 1.488(10) . ?
C10 C9 1.367(8) . ?
C14 C19 1.369(9) . ?
C14 C15 1.456(11) . ?
C19 C18 1.432(11) . ?
C18 C17 1.408(12) . ?
C17 C16 1.405(11) . ?
C16 C15 1.381(10) . ?
C42 C43 1.372(7) . ?
C43 C44 1.392(7) . ?
C44 C45 1.396(8) . ?
C44 C47 1.493(7) . ?
C45 C46 1.376(8) . ?
C47 C48 1.389(8) . ?
C47 C52 1.408(7) . ?
C52 C51 1.379(8) . ?
C51 C50 1.382(8) . ?
C50 C49 1.381(8) . ?
C49 C48 1.385(8) . ?
C24 C23 1.368(7) . ?
C23 C22 1.399(8) . ?
C21 C20 1.385(7) . ?
C21 C22 1.392(7) . ?
C22 C25 1.473(8) . ?
C25 C30 1.379(12) . ?
C25 C26 1.383(8) . ?
C30 C29 1.410(17) . ?
C28 C27 1.357(14) . ?
C28 C29 1.451(18) . ?
C27 C26 1.375(8) . ?
C68 C67 1.378(7) . ?
C67 C66 1.389(7) . ?
C66 C65 1.393(7) . ?
C66 C69 1.478(7) . ?
C65 C64 1.379(7) . ?
C69 C70 1.382(9) . ?
C69 C74 1.394(8) . ?
C74 C73 1.397(8) . ?
C73 C72 1.365(11) . ?
C72 C71 1.369(11) . ?
C71 C70 1.393(9) . ?
C53 C54 1.374(8) . ?
C57 C56 1.368(8) . ?
C56 C55 1.379(10) . ?
C55 C54 1.405(10) . ?
C55 C58 1.509(10) . ?
C59 C60 1.383(10) . ?
C59 C58 1.404(12) . ?
C58 C63 1.438(13) . ?
C63 C62 1.388(12) . ?
C62 C61 1.410(17) . ?
C60 C61 1.506(17) . ?
C35 C34 1.368(8) . ?
C34 C33 1.382(8) . ?
C33 C32 1.392(7) . ?
C33 C36 1.481(7) . ?
C32 C31 1.384(7) . ?
C36 C37 1.391(8) . ?
C36 C41 1.392(8) . ?
C37 C38 1.393(8) . ?
C38 C39 1.376(8) . ?
C39 C40 1.377(9) . ?
C40 C41 1.383(8) . ?

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
C1 Re1 C3 91.70(18) . . ?
C1 Re1 C2 98.15(18) . . ?
C3 Re1 C2 145.51(17) . . ?
C1 Re1 C7 144.56(19) . . ?
C3 Re1 C7 100.05(19) . . ?
C2 Re1 C7 90.84(19) . . ?
C1 Re1 C5 76.70(19) . . ?
C3 Re1 C5 69.74(18) . . ?
C2 Re1 C5 144.71(18) . . ?
C7 Re1 C5 76.3(2) . . ?
C1 Re1 C8 145.04(19) . . ?
C3 Re1 C8 76.28(17) . . ?
C2 Re1 C8 76.84(18) . . ?
C7 Re1 C8 70.39(19) . . ?
C5 Re1 C8 126.56(19) . . ?
C1 Re1 C4 74.40(18) . . ?
C3 Re1 C4 143.59(17) . . ?
C2 Re1 C4 70.74(17) . . ?
C7 Re1 C4 76.5(2) . . ?
C5 Re1 C4 74.31(18) . . ?
C8 Re1 C4 132.66(18) . . ?
C1 Re1 C6 71.85(18) . . ?
C3 Re1 C6 75.60(18) . . ?
C2 Re1 C6 76.29(18) . . ?
C7 Re1 C6 143.44(19) . . ?
C5 Re1 C6 131.79(19) . . ?
C8 Re1 C6 73.38(19) . . ?
C4 Re1 C6 128.05(18) . . ?
N2 Fe2 N2 180 . 3_666 ?
N2 Fe2 N14 90.30(15) . 3_666 ?
N2 Fe2 N14 89.70(15) 3_666 3_666 ?
N2 Fe2 N14 89.71(15) . . ?
N2 Fe2 N14 90.29(15) 3_666 . ?
N14 Fe2 N14 180 3_666 . ?
N2 Fe2 N13 89.62(15) . . ?
N2 Fe2 N13 90.38(15) 3_666 . ?
N14 Fe2 N13 89.25(15) 3_666 . ?
N14 Fe2 N13 90.75(15) . . ?
N2 Fe2 N13 90.38(15) . 3_666 ?
N2 Fe2 N13 89.62(15) 3_666 3_666 ?
N14 Fe2 N13 90.75(15) 3_666 3_666 ?
N14 Fe2 N13 89.25(15) . 3_666 ?
N13 Fe2 N13 180 . 3_666 ?
N1 Fe1 N3 177.42(17) . 4_566 ?
N1 Fe1 N12 90.08(17) . . ?
N3 Fe1 N12 88.08(17) 4_566 . ?
N1 Fe1 N10 91.09(17) . . ?
N3 Fe1 N10 90.74(16) 4_566 . ?
N12 Fe1 N10 178.79(17) . . ?
N1 Fe1 N11 89.79(17) . . ?
N3 Fe1 N11 92.02(17) 4_566 . ?
N12 Fe1 N11 90.16(18) . . ?
N10 Fe1 N11 90.15(16) . . ?
N1 Fe1 N9 87.72(17) . . ?
N3 Fe1 N9 90.62(17) 4_566 . ?
N12 Fe1 N9 94.42(18) . . ?
N10 Fe1 N9 85.32(17) . . ?
N11 Fe1 N9 174.79(17) . . ?
C2 N2 Fe2 168.2(4) . . ?
C1 N1 Fe1 175.6(4) . . ?
C9 N9 C13 115.2(5) . . ?
C9 N9 Fe1 118.7(4) . . ?
C13 N9 Fe1 125.0(4) . . ?
C24 N10 C20 116.4(4) . . ?
C24 N10 Fe1 120.5(3) . . ?
C20 N10 Fe1 122.8(3) . . ?
C31 N11 C35 116.1(5) . . ?
C31 N11 Fe1 122.3(3) . . ?
C35 N11 Fe1 121.6(4) . . ?
C42 N12 C46 116.3(5) . . ?
C42 N12 Fe1 122.7(3) . . ?
C46 N12 Fe1 121.0(4) . . ?
C3 N3 Fe1 174.8(4) . 4_565 ?
C57 N13 C53 115.8(4) . . ?
C57 N13 Fe2 120.6(3) . . ?
C53 N13 Fe2 123.6(3) . . ?
C64 N14 C68 116.6(4) . . ?
C64 N14 Fe2 121.6(3) . . ?
C68 N14 Fe2 121.7(3) . . ?
N1 C1 Re1 175.9(4) . . ?
N5 C5 Re1 177.8(5) . . ?
N3 C3 Re1 175.7(4) . . ?
N7 C7 Re1 177.2(5) . . ?
N8 C8 Re1 177.8(5) . . ?
N2 C2 Re1 176.2(4) . . ?
N6 C6 Re1 178.8(5) . . ?
N4 C4 Re1 178.4(4) . . ?
N9 C13 C12 122.9(6) . . ?
C13 C12 C11 121.6(6) . . ?
C10 C11 C12 113.7(6) . . ?
C10 C11 C14 120.5(6) . . ?
C12 C11 C14 125.7(6) . . ?
C9 C10 C11 122.0(6) . . ?
N9 C9 C10 124.0(5) . . ?
C19 C14 C15 119.2(7) . . ?
C19 C14 C11 120.6(8) . . ?
C15 C14 C11 120.1(6) . . ?
C14 C19 C18 118.6(8) . . ?
C17 C18 C19 121.0(6) . . ?
C16 C17 C18 120.2(7) . . ?
C15 C16 C17 118.5(8) . . ?
C16 C15 C14 121.8(7) . . ?
N12 C42 C43 123.5(5) . . ?
C42 C43 C44 120.8(5) . . ?
C43 C44 C45 115.6(5) . . ?
C43 C44 C47 122.2(5) . . ?
C45 C44 C47 122.2(5) . . ?
C46 C45 C44 120.5(5) . . ?
N12 C46 C45 123.3(5) . . ?
C48 C47 C52 117.7(5) . . ?
C48 C47 C44 121.7(5) . . ?
C52 C47 C44 120.6(5) . . ?
C51 C52 C47 120.7(5) . . ?
C52 C51 C50 120.1(5) . . ?
C49 C50 C51 120.3(5) . . ?
C50 C49 C48 119.4(5) . . ?
C49 C48 C47 121.7(5) . . ?
N10 C24 C23 123.6(5) . . ?
C24 C23 C22 120.6(5) . . ?
C20 C21 C22 120.8(5) . . ?
C21 C22 C23 115.8(5) . . ?
C21 C22 C25 122.7(5) . . ?
C23 C22 C25 121.4(5) . . ?
N10 C20 C21 122.7(5) . . ?
C30 C25 C26 117.9(7) . . ?
C30 C25 C22 119.5(7) . . ?
C26 C25 C22 122.0(5) . . ?
C25 C30 C29 120.9(11) . . ?
C27 C28 C29 119.4(12) . . ?
C28 C27 C26 119.5(7) . . ?
C27 C26 C25 122.7(6) . . ?
N14 C68 C67 123.5(5) . . ?
C68 C67 C66 120.2(5) . . ?
C67 C66 C65 116.1(5) . . ?
C67 C66 C69 122.9(5) . . ?
C65 C66 C69 120.9(5) . . ?
C64 C65 C66 120.0(5) . . ?
N14 C64 C65 123.5(5) . . ?
C70 C69 C74 119.0(5) . . ?
C70 C69 C66 120.8(5) . . ?
C74 C69 C66 120.2(5) . . ?
C69 C74 C73 119.5(6) . . ?
C72 C73 C74 120.9(6) . . ?
C73 C72 C71 119.9(6) . . ?
C72 C71 C70 120.2(7) . . ?
C69 C70 C71 120.5(6) . . ?
N13 C53 C54 124.0(5) . . ?
N13 C57 C56 123.9(5) . . ?
C57 C56 C55 120.7(6) . . ?
C56 C55 C54 116.0(6) . . ?
C56 C55 C58 120.7(7) . . ?
C54 C55 C58 123.2(7) . . ?
C53 C54 C55 119.6(6) . . ?
C60 C59 C58 121.5(9) . . ?
C59 C58 C63 121.3(8) . . ?
C59 C58 C55 118.4(8) . . ?
C63 C58 C55 120.3(8) . . ?
C62 C63 C58 119.9(11) . . ?
C63 C62 C61 118.9(11) . . ?
C59 C60 C61 116.0(10) . . ?
N11 C35 C34 123.7(5) . . ?
C35 C34 C33 120.8(5) . . ?
C34 C33 C32 115.8(5) . . ?
C34 C33 C36 121.5(5) . . ?
C32 C33 C36 122.7(5) . . ?
C31 C32 C33 120.6(5) . . ?
N11 C31 C32 122.9(5) . . ?
C37 C36 C41 118.8(5) . . ?
C37 C36 C33 119.8(5) . . ?
C41 C36 C33 121.4(5) . . ?
C36 C37 C38 120.3(5) . . ?
C39 C38 C37 120.1(5) . . ?
C38 C39 C40 120.0(5) . . ?
C39 C40 C41 120.5(6) . . ?
C40 C41 C36 120.3(5) . . ?
C30 C29 C28 117.4(14) . . ?
C62 C61 C60 122.0(9) . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_140K
_database_code_depnum_ccdc_archive 'CCDC 2400182'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T11:58:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4029(6)
_cell_length_b                   28.7762(12)
_cell_length_c                   15.3905(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.3250(10)
_cell_angle_gamma                90
_cell_volume                     6512.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    73234
_cell_measurement_theta_min      2.535
_cell_measurement_theta_max      26.731
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.377
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_number            73234
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             13798
_reflns_number_gt                11550
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+41.9483P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13798
_refine_ls_number_parameters     949
_refine_ls_number_restraints     131
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.25
_refine_diff_density_rms         0.14

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.603 '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
Re1 Re 0.27325(2) 0.37361(2) 0.29452(2) 0.02378(7) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0291(2) Uani 1 2 d S . P . .
Fe1 Fe 0.25849(5) 0.24590(3) 0.53298(5) 0.02787(17) Uani 1 1 d . . . . .
N2 N 0.4144(3) 0.44269(17) 0.4341(3) 0.0314(10) Uani 1 1 d . . . . .
N6 N 0.4660(4) 0.3174(2) 0.3476(4) 0.0494(15) Uani 1 1 d . . . . .
N5 N 0.0648(4) 0.3356(2) 0.2246(4) 0.0530(15) Uani 1 1 d . . . . .
N7 N 0.1636(4) 0.4626(2) 0.1846(5) 0.0642(19) Uani 1 1 d . . . . .
N8 N 0.3929(4) 0.41727(18) 0.1718(4) 0.0387(12) Uani 1 1 d . . . . .
N4 N 0.1722(3) 0.41815(18) 0.4336(4) 0.0396(12) Uani 1 1 d . . . . .
N1 N 0.2661(3) 0.29174(15) 0.4358(3) 0.0302(10) Uani 1 1 d . . . . .
N9 N 0.3951(4) 0.22719(17) 0.5491(4) 0.0448(14) Uani 1 1 d . . . . .
N10 N 0.3136(3) 0.29633(15) 0.6339(3) 0.0267(9) Uani 1 1 d . . . . .
N11 N 0.1267(3) 0.27124(17) 0.5207(4) 0.0364(11) Uani 1 1 d . . . . .
N12 N 0.2028(4) 0.1952(2) 0.4357(4) 0.0585(18) Uani 1 1 d . . . . .
N3 N 0.2528(3) 0.29923(18) 0.1321(3) 0.0323(10) Uani 1 1 d . . . . .
N13 N 0.4232(3) 0.54743(18) 0.3870(3) 0.0373(11) Uani 1 1 d . . . . .
N14 N 0.4044(3) 0.51586(16) 0.5782(3) 0.0305(10) Uani 1 1 d . . . . .
C1 C 0.2708(3) 0.32010(18) 0.3854(3) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.1371(4) 0.3500(2) 0.2485(4) 0.0339(12) Uani 1 1 d . . . . .
C3 C 0.2574(3) 0.3259(2) 0.1884(4) 0.0273(11) Uani 1 1 d . . . . .
C7 C 0.2027(4) 0.4310(2) 0.2217(5) 0.0431(15) Uani 1 1 d . . . . .
C8 C 0.3494(4) 0.40256(19) 0.2138(4) 0.0315(12) Uani 1 1 d . . . . .
C2 C 0.3639(4) 0.4180(2) 0.3869(4) 0.0285(11) Uani 1 1 d . . . . .
C6 C 0.3989(4) 0.3377(2) 0.3289(4) 0.0327(12) Uani 1 1 d . . . . .
C4 C 0.2069(4) 0.40302(18) 0.3842(4) 0.0284(11) Uani 1 1 d . . . . .
C10 C 0.5442(6) 0.2543(3) 0.5536(6) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.573298 0.27226 0.520522 0.086 Uiso 1 1 calc R U . A 1
C9 C 0.4516(5) 0.2584(2) 0.5309(5) 0.0443(15) Uani 1 1 d . . . . .
H9 H 0.42585 0.285249 0.500205 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1157(5) 0.1287(2) 0.3026(6) 0.0501(16) Uani 1 1 d . U . . .
C47 C 0.0668(4) 0.0952(2) 0.2320(5) 0.0466(16) Uani 1 1 d . . . . .
C52 C 0.0029(6) 0.0655(2) 0.2494(6) 0.060(2) Uani 1 1 d . . . . .
H52 H -0.008406 0.06671 0.305461 0.073 Uiso 1 1 calc R U . . .
C51 C -0.0445(6) 0.0340(3) 0.1838(7) 0.071(3) Uani 1 1 d . . . . .
H51 H -0.087132 0.014241 0.19601 0.085 Uiso 1 1 calc R U . . .
C50 C -0.0279(6) 0.0323(3) 0.1001(6) 0.066(2) Uani 1 1 d . . . . .
H50 H -0.059193 0.011101 0.056277 0.079 Uiso 1 1 calc R U . . .
C49 C 0.0350(6) 0.0618(2) 0.0818(6) 0.0570(19) Uani 1 1 d . . . . .
H49 H 0.045786 0.060822 0.025522 0.068 Uiso 1 1 calc R U . . .
C48 C 0.0818(5) 0.0928(2) 0.1473(6) 0.0510(18) Uani 1 1 d . . . . .
H48 H 0.124326 0.112551 0.134683 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3707(4) 0.28422(19) 0.7147(4) 0.0346(13) Uani 1 1 d . . . . .
H24 H 0.379204 0.252714 0.727915 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4173(5) 0.3152(2) 0.7789(5) 0.0535(19) Uani 1 1 d . . . . .
H23 H 0.456478 0.30457 0.833677 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3455(5) 0.3757(2) 0.6796(4) 0.0429(15) Uani 1 1 d . . . . .
H21 H 0.335027 0.407069 0.665477 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4063(6) 0.3627(2) 0.7625(5) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.3010(4) 0.34239(18) 0.6183(4) 0.0291(11) Uani 1 1 d . . . . .
H20 H 0.260296 0.352032 0.563524 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5245(7) 0.4727(3) 0.8691(6) 0.070(2) Uani 1 1 d . U . . .
H27 H 0.549775 0.498319 0.848876 0.084 Uiso 1 1 calc R U . B 1
C26 C 0.4717(5) 0.4411(2) 0.8086(5) 0.0508(17) Uani 1 1 d . U . . .
H26 H 0.444036 0.450765 0.749177 0.061 Uiso 1 1 calc R U . . .
C68 C 0.4297(4) 0.5386(2) 0.6577(4) 0.0363(13) Uani 1 1 d . . . . .
H68 H 0.489699 0.548464 0.679932 0.044 Uiso 1 1 calc R U . . .
C67 C 0.3721(4) 0.5480(2) 0.7083(5) 0.0442(15) Uani 1 1 d . . . . .
H67 H 0.393661 0.56372 0.763395 0.053 Uiso 1 1 calc R U . . .
C66 C 0.2818(4) 0.5342(2) 0.6777(5) 0.0442(15) Uani 1 1 d . . . . .
C65 C 0.2557(4) 0.5103(2) 0.5965(5) 0.0437(15) Uani 1 1 d . . . . .
H65 H 0.196255 0.49958 0.573743 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3169(4) 0.5020(2) 0.5485(4) 0.0353(13) Uani 1 1 d . . . . .
H64 H 0.296923 0.486193 0.493454 0.042 Uiso 1 1 calc R U . . .
C69 C 0.2150(5) 0.5447(3) 0.7276(6) 0.061(2) Uani 1 1 d . . . . .
C74 C 0.1274(5) 0.5598(3) 0.6807(7) 0.072(3) Uani 1 1 d . . . . .
H74 H 0.110417 0.563252 0.617763 0.086 Uiso 1 1 calc R U . . .
C73 C 0.0660(6) 0.5695(4) 0.7281(8) 0.090(4) Uani 1 1 d . . . . .
H73 H 0.008665 0.580999 0.697195 0.108 Uiso 1 1 calc R U . . .
C72 C 0.0888(8) 0.5624(6) 0.8187(9) 0.121(5) Uani 1 1 d . . . . .
H72 H 0.046251 0.568426 0.849319 0.145 Uiso 1 1 calc R U . . .
C71 C 0.1740(9) 0.5465(7) 0.8667(8) 0.142(7) Uani 1 1 d . . . . .
H71 H 0.188483 0.540384 0.928733 0.17 Uiso 1 1 calc R U . . .
C70 C 0.2381(7) 0.5397(5) 0.8200(7) 0.104(4) Uani 1 1 d . . . . .
H70 H 0.297359 0.531563 0.852281 0.125 Uiso 1 1 calc R U . . .
C53 C 0.3537(5) 0.5329(3) 0.3166(5) 0.0527(18) Uani 1 1 d . . . . .
H53 H 0.340494 0.501295 0.312747 0.063 Uiso 1 1 calc R U . . .
C57 C 0.4430(5) 0.5922(3) 0.3873(5) 0.0530(18) Uani 1 1 d . . . . .
H57 H 0.491205 0.603519 0.434574 0.064 Uiso 1 1 calc R U . . .
C56 C 0.3972(8) 0.6222(3) 0.3228(9) 0.118(5) Uani 1 1 d . . . . .
H56 H 0.414192 0.653345 0.326089 0.141 Uiso 1 1 calc R U . . .
C55 C 0.3239(9) 0.6066(4) 0.2507(9) 0.114(4) Uani 1 1 d . U . . .
C54 C 0.3017(6) 0.5607(3) 0.2510(7) 0.079(3) Uani 1 1 d . U . . .
H54 H 0.251619 0.548816 0.206662 0.094 Uiso 1 1 calc R U . . .
C35 C 0.0771(4) 0.2920(3) 0.4470(6) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.101092 0.294437 0.398408 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0081(4) 0.3108(3) 0.4360(6) 0.057(2) Uani 1 1 d . . . . .
H34 H -0.038675 0.325384 0.381536 0.068 Uiso 1 1 calc R U . . .
C33 C -0.0474(5) 0.3081(3) 0.5028(6) 0.061(2) Uani 1 1 d . . . . .
C32 C 0.0051(7) 0.2885(5) 0.5810(9) 0.132(6) Uani 1 1 d . . . . .
H32 H -0.016113 0.287448 0.631499 0.158 Uiso 1 1 calc R U . . .
C31 C 0.0897(6) 0.2701(4) 0.5870(8) 0.117(5) Uani 1 1 d . . . . .
H31 H 0.122242 0.255988 0.641334 0.14 Uiso 1 1 calc R U . . .
C36 C -0.1390(5) 0.3279(3) 0.4938(7) 0.074(3) Uani 1 1 d . . . . .
C37 C -0.2077(6) 0.3189(4) 0.4211(9) 0.091(4) Uani 1 1 d . . . . .
H37 H -0.198749 0.300835 0.374427 0.11 Uiso 1 1 calc R U . . .
C38 C -0.2976(7) 0.3372(4) 0.4140(9) 0.093(4) Uani 1 1 d . . . . .
H38 H -0.346213 0.328854 0.36423 0.112 Uiso 1 1 calc R U . . .
C39 C -0.3118(8) 0.3643(4) 0.4739(11) 0.108(5) Uani 1 1 d . . . . .
H39 H -0.370049 0.375104 0.468879 0.129 Uiso 1 1 calc R U . . .
C40 C -0.2409(7) 0.3769(3) 0.5439(13) 0.125(6) Uani 1 1 d . . . . .
H40 H -0.249568 0.398155 0.586063 0.15 Uiso 1 1 calc R U . . .
C41 C -0.1546(6) 0.3591(3) 0.5553(11) 0.103(5) Uani 1 1 d . . . . .
H41 H -0.106681 0.36825 0.605101 0.124 Uiso 1 1 calc R U . . .
C25 C 0.4582(9) 0.3978(3) 0.8303(6) 0.111(5) Uani 1 1 d D U . . .
C58 C 0.2856(6) 0.6373(3) 0.1656(6) 0.107(4) Uani 1 1 d G U . C 1
C59 C 0.1950(6) 0.6299(3) 0.1171(7) 0.162(8) Uani 1 1 d DG . . C 1
H59 H 0.164091 0.604441 0.13071 0.194 Uiso 1 1 calc R U . C 1
C60 C 0.1504(6) 0.6604(4) 0.0482(6) 0.161(7) Uani 1 1 d DG U . C 1
H60 H 0.089794 0.65541 0.015815 0.194 Uiso 1 1 calc R U . C 1
C61 C 0.1966(8) 0.6984(4) 0.0279(7) 0.153(6) Uani 1 1 d DG U . C 1
H61 H 0.166805 0.718844 -0.018176 0.183 Uiso 1 1 calc R U . C 1
C62 C 0.2872(8) 0.7059(3) 0.0764(8) 0.188(9) Uani 1 1 d DG . . C 1
H62 H 0.318112 0.731311 0.062729 0.226 Uiso 1 1 calc R U . C 1
C63 C 0.3318(6) 0.6753(4) 0.1452(7) 0.132(5) Uani 1 1 d DG U . C 1
H63 H 0.392411 0.680342 0.177623 0.158 Uiso 1 1 calc R U . C 1
O1S O 0.0681(14) 0.5340(7) 0.0611(12) 0.129(7) Uani 0.5 1 d . . P D 1
O2S O -0.002(3) 0.5528(15) 0.005(3) 0.263(16) Uani 0.5 1 d . U P E 2
C30A C 0.4606(13) 0.3896(6) 0.9251(10) 0.104(4) Uani 0.7 1 d D U P F 1
H30A H 0.432426 0.363747 0.941169 0.125 Uiso 0.7 1 calc R U P F 1
C13A C 0.4540(8) 0.1932(4) 0.6085(8) 0.039(2) Uani 0.6 1 d . U P G 1
H13A H 0.423555 0.168623 0.625691 0.047 Uiso 0.6 1 calc R U P G 1
C12A C 0.5475(7) 0.1914(4) 0.6435(7) 0.040(2) Uani 0.6 1 d . U P G 1
H12A H 0.574937 0.167072 0.681694 0.048 Uiso 0.6 1 calc R U P G 1
C11A C 0.6000(7) 0.2257(4) 0.6217(7) 0.037(2) Uani 0.6 1 d . U P G 1
C28A C 0.5389(12) 0.4645(6) 0.9640(12) 0.096(5) Uani 0.7 1 d . U P F 1
H28A H 0.568348 0.486414 1.007248 0.115 Uiso 0.7 1 calc R U P F 1
C29A C 0.5069(16) 0.4219(8) 0.9906(12) 0.140(8) Uani 0.7 1 d D U P F 1
H29A H 0.516906 0.415475 1.052055 0.168 Uiso 0.7 1 calc R U P F 1
C14A C 0.7006(7) 0.2277(4) 0.6609(8) 0.043(2) Uani 0.6 1 d D . P G 1
C45A C 0.0823(7) 0.1418(4) 0.3855(7) 0.040(2) Uani 0.6 1 d . U P H 1
H45A H 0.032263 0.126201 0.393346 0.048 Uiso 0.6 1 calc R U P H 1
C46A C 0.1237(7) 0.1756(4) 0.4478(7) 0.039(2) Uani 0.6 1 d . U P H 1
H46A H 0.10068 0.18474 0.494553 0.046 Uiso 0.6 1 calc R U P H 1
C15A C 0.7448(7) 0.2710(4) 0.6844(9) 0.055(3) Uani 0.6 1 d D . P G 1
H15A H 0.710478 0.298095 0.672836 0.065 Uiso 0.6 1 calc R U P G 1
C19A C 0.7526(8) 0.1879(4) 0.6728(8) 0.047(3) Uani 0.6 1 d D . P G 1
H19A H 0.724753 0.159031 0.659548 0.057 Uiso 0.6 1 calc R U P G 1
C42A C 0.2144(8) 0.1929(3) 0.3609(8) 0.095(2) Uani 1 1 d . U . I 1
H42A H 0.253803 0.214331 0.347683 0.114 Uiso 1 1 calc R U . I 1
C43A C 0.1740(8) 0.1611(4) 0.2942(8) 0.099(2) Uani 1 1 d . U . I 1
H43A H 0.188591 0.162338 0.239833 0.119 Uiso 1 1 calc R U . I 1
C18A C 0.8476(8) 0.1911(4) 0.7050(9) 0.052(3) Uani 0.6 1 d D U P G 1
H18A H 0.883007 0.164509 0.709967 0.063 Uiso 0.6 1 calc R U P G 1
C17A C 0.8883(8) 0.2337(4) 0.7293(9) 0.056(3) Uani 0.6 1 d D U P G 1
H17A H 0.951443 0.235089 0.7495 0.067 Uiso 0.6 1 calc R U P G 1
C16A C 0.8399(7) 0.2741(4) 0.7249(9) 0.055(3) Uani 0.6 1 d D . P G 1
H16A H 0.868109 0.302008 0.747475 0.066 Uiso 0.6 1 calc R U P G 1
C12B C 0.4980(8) 0.1696(5) 0.5768(9) 0.028(3) Uani 0.4 1 d . . P G 2
H12B H 0.51565 0.139123 0.592936 0.034 Uiso 0.4 1 calc R U P G 2
C11B C 0.5615(8) 0.2017(5) 0.5662(9) 0.031(3) Uani 0.4 1 d . . P G 2
C14B C 0.6589(10) 0.1907(7) 0.5828(12) 0.049(4) Uani 0.4 1 d . . P G 2
C13B C 0.4076(8) 0.1831(4) 0.5633(9) 0.020(2) Uani 0.4 1 d . . P G 2
H13B H 0.361393 0.16247 0.564426 0.024 Uiso 0.4 1 calc R U P G 2
C28B C 0.6031(14) 0.4586(6) 0.9258(13) 0.034(4) Uani 0.3 1 d . U P F 2
H28B H 0.644737 0.480305 0.958759 0.04 Uiso 0.3 1 calc R U P F 2
C30B C 0.5634(14) 0.3803(7) 0.8799(14) 0.037(5) Uani 0.3 1 d . . P F 2
H30B H 0.582637 0.350473 0.871614 0.045 Uiso 0.3 1 calc R U P F 2
C29B C 0.6224(16) 0.4132(8) 0.9355(15) 0.050(6) Uani 0.3 1 d . . P F 2
H29B H 0.675012 0.403247 0.979112 0.06 Uiso 0.3 1 calc R U P F 2
C45B C 0.1476(16) 0.1140(5) 0.3805(12) 0.061(6) Uani 0.4 1 d . . P H 2
H45B H 0.140186 0.083246 0.395326 0.073 Uiso 0.4 1 calc R U P H 2
C46B C 0.1940(15) 0.1449(5) 0.4437(12) 0.059(6) Uani 0.4 1 d . . P H 2
H46B H 0.224681 0.132322 0.500137 0.07 Uiso 0.4 1 calc R U P H 2
C15B C 0.7075(11) 0.2137(9) 0.5284(14) 0.065(6) Uani 0.4 1 d D . P G 2
H15B H 0.677909 0.233423 0.480911 0.078 Uiso 0.4 1 calc R U P G 2
C17B C 0.8393(17) 0.1737(11) 0.612(2) 0.100(10) Uani 0.4 1 d D . P G 2
H17B H 0.896681 0.162783 0.613465 0.12 Uiso 0.4 1 calc R U P G 2
C18B C 0.7990(13) 0.1576(11) 0.671(2) 0.098(10) Uani 0.4 1 d D . P G 2
H18B H 0.833548 0.142285 0.723431 0.117 Uiso 0.4 1 calc R U P G 2
C16B C 0.7987(12) 0.2054(10) 0.5490(15) 0.095(9) Uani 0.4 1 d D . P G 2
H16B H 0.833016 0.222066 0.51917 0.114 Uiso 0.4 1 calc R U P G 2
C19B C 0.7037(12) 0.1635(8) 0.6561(17) 0.083(8) Uani 0.4 1 d D . P G 2
H19B H 0.673464 0.149753 0.693482 0.1 Uiso 0.4 1 calc R U P G 2



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.088(5) . ?
Re1 C3 2.090(6) . ?
Re1 C2 2.103(6) . ?
Re1 C7 2.107(6) . ?
Re1 C8 2.117(6) . ?
Re1 C5 2.115(6) . ?
Re1 C6 2.118(5) . ?
Re1 C4 2.122(5) . ?
Fe2 N2 2.165(5) . ?
Fe2 N2 2.165(5) 3_666 ?
Fe2 N14 2.208(5) . ?
Fe2 N14 2.208(5) 3_666 ?
Fe2 N13 2.250(5) . ?
Fe2 N13 2.250(5) 3_666 ?
Fe1 N1 2.024(5) . ?
Fe1 N3 2.025(5) 4_566 ?
Fe1 N12 2.084(7) . ?
Fe1 N10 2.110(5) . ?
Fe1 N11 2.112(5) . ?
Fe1 N9 2.113(6) . ?
N2 C2 1.141(7) . ?
N6 C6 1.146(7) . ?
N5 C5 1.142(8) . ?
N7 C7 1.146(8) . ?
N8 C8 1.142(7) . ?
N4 C4 1.139(7) . ?
N1 C1 1.143(7) . ?
N9 C13B 1.293(13) . ?
N9 C9 1.338(8) . ?
N9 C13A 1.457(12) . ?
N10 C24 1.337(7) . ?
N10 C20 1.351(7) . ?
N11 C35 1.308(8) . ?
N11 C31 1.308(10) . ?
N12 C42A 1.219(11) . ?
N12 C46A 1.405(11) . ?
N12 C46B 1.462(16) . ?
N3 C3 1.145(7) . ?
N13 C57 1.324(9) . ?
N13 C53 1.343(9) . ?
N14 C68 1.339(7) . ?
N14 C64 1.349(7) . ?
C10 C9 1.368(10) . ?
C10 C11A 1.407(12) . ?
C10 C11B 1.537(17) . ?
C44 C45B 1.228(18) . ?
C44 C43A 1.325(10) . ?
C44 C47 1.480(10) . ?
C44 C45A 1.558(13) . ?
C47 C52 1.388(9) . ?
C47 C48 1.392(11) . ?
C52 C51 1.390(11) . ?
C51 C50 1.386(12) . ?
C50 C49 1.380(11) . ?
C49 C48 1.378(11) . ?
C24 C23 1.366(9) . ?
C23 C22 1.390(9) . ?
C21 C20 1.377(8) . ?
C21 C22 1.391(9) . ?
C22 C25 1.502(10) . ?
C27 C28B 1.33(2) . ?
C27 C26 1.380(10) . ?
C27 C28A 1.430(18) . ?
C26 C25 1.320(11) . ?
C68 C67 1.370(9) . ?
C67 C66 1.387(9) . ?
C66 C65 1.378(9) . ?
C66 C69 1.487(9) . ?
C65 C64 1.379(8) . ?
C69 C70 1.367(13) . ?
C69 C74 1.396(11) . ?
C74 C73 1.385(12) . ?
C73 C72 1.348(16) . ?
C72 C71 1.380(17) . ?
C71 C70 1.397(13) . ?
C53 C54 1.350(10) . ?
C57 C56 1.347(11) . ?
C56 C55 1.401(14) . ?
C55 C54 1.364(13) . ?
C55 C58 1.544(12) . ?
C35 C34 1.383(9) . ?
C34 C33 1.341(11) . ?
C33 C32 1.357(12) . ?
C33 C36 1.490(9) . ?
C32 C31 1.385(11) . ?
C36 C37 1.316(15) . ?
C36 C41 1.375(16) . ?
C37 C38 1.455(13) . ?
C38 C39 1.275(18) . ?
C39 C40 1.34(2) . ?
C40 C41 1.386(11) . ?
C25 C30A 1.468(14) . ?
C25 C30B 1.65(2) . ?
C58 C59 1.39 . ?
C58 C63 1.39 . ?
C59 C60 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?
C30A C29A 1.400(15) . ?
C13A C12A 1.379(16) . ?
C12A C11A 1.380(15) . ?
C11A C14A 1.488(14) . ?
C28A C29A 1.43(3) . ?
C14A C19A 1.379(15) . ?
C14A C15A 1.412(13) . ?
C45A C46A 1.381(15) . ?
C15A C16A 1.413(13) . ?
C19A C18A 1.400(13) . ?
C42A C43A 1.377(13) . ?
C18A C17A 1.376(14) . ?
C17A C16A 1.373(13) . ?
C12B C11B 1.39(2) . ?
C12B C13B 1.401(16) . ?
C11B C14B 1.478(19) . ?
C14B C19B 1.38(3) . ?
C14B C15B 1.44(3) . ?
C28B C29B 1.34(3) . ?
C30B C29B 1.41(3) . ?
C45B C46B 1.35(2) . ?
C15B C16B 1.365(17) . ?
C17B C18B 1.34(4) . ?
C17B C16B 1.338(18) . ?
C18B C19B 1.427(17) . ?

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
C1 Re1 C3 91.0(2) . . ?
C1 Re1 C2 97.8(2) . . ?
C3 Re1 C2 145.74(19) . . ?
C1 Re1 C7 145.6(2) . . ?
C3 Re1 C7 100.2(2) . . ?
C2 Re1 C7 91.0(2) . . ?
C1 Re1 C8 143.8(2) . . ?
C3 Re1 C8 75.9(2) . . ?
C2 Re1 C8 77.6(2) . . ?
C7 Re1 C8 70.6(2) . . ?
C1 Re1 C5 76.9(2) . . ?
C3 Re1 C5 69.7(2) . . ?
C2 Re1 C5 144.5(2) . . ?
C7 Re1 C5 76.8(2) . . ?
C8 Re1 C5 126.7(2) . . ?
C1 Re1 C6 70.8(2) . . ?
C3 Re1 C6 76.1(2) . . ?
C2 Re1 C6 75.7(2) . . ?
C7 Re1 C6 143.5(2) . . ?
C8 Re1 C6 73.4(2) . . ?
C5 Re1 C6 131.9(2) . . ?
C1 Re1 C4 75.5(2) . . ?
C3 Re1 C4 143.4(2) . . ?
C2 Re1 C4 70.7(2) . . ?
C7 Re1 C4 76.2(2) . . ?
C8 Re1 C4 133.1(2) . . ?
C5 Re1 C4 74.0(2) . . ?
C6 Re1 C4 127.8(2) . . ?
N2 Fe2 N2 180.00(17) . 3_666 ?
N2 Fe2 N14 90.04(17) . . ?
N2 Fe2 N14 89.96(17) 3_666 . ?
N2 Fe2 N14 89.96(17) . 3_666 ?
N2 Fe2 N14 90.04(17) 3_666 3_666 ?
N14 Fe2 N14 180 . 3_666 ?
N2 Fe2 N13 89.62(19) . . ?
N2 Fe2 N13 90.38(19) 3_666 . ?
N14 Fe2 N13 90.76(18) . . ?
N14 Fe2 N13 89.24(18) 3_666 . ?
N2 Fe2 N13 90.38(19) . 3_666 ?
N2 Fe2 N13 89.62(19) 3_666 3_666 ?
N14 Fe2 N13 89.24(18) . 3_666 ?
N14 Fe2 N13 90.76(18) 3_666 3_666 ?
N13 Fe2 N13 180 . 3_666 ?
N1 Fe1 N3 178.87(19) . 4_566 ?
N1 Fe1 N12 91.6(2) . . ?
N3 Fe1 N12 89.5(2) 4_566 . ?
N1 Fe1 N10 89.82(18) . . ?
N3 Fe1 N10 89.12(18) 4_566 . ?
N12 Fe1 N10 178.5(2) . . ?
N1 Fe1 N11 88.51(18) . . ?
N3 Fe1 N11 91.88(18) 4_566 . ?
N12 Fe1 N11 89.9(2) . . ?
N10 Fe1 N11 89.64(19) . . ?
N1 Fe1 N9 88.76(18) . . ?
N3 Fe1 N9 90.76(18) 4_566 . ?
N12 Fe1 N9 95.1(2) . . ?
N10 Fe1 N9 85.46(19) . . ?
N11 Fe1 N9 174.4(2) . . ?
C2 N2 Fe2 167.8(5) . . ?
C1 N1 Fe1 175.1(4) . . ?
C13B N9 C9 128.4(8) . . ?
C9 N9 C13A 105.0(7) . . ?
C13B N9 Fe1 111.3(6) . . ?
C9 N9 Fe1 119.4(4) . . ?
C13A N9 Fe1 131.1(5) . . ?
C24 N10 C20 116.2(5) . . ?
C24 N10 Fe1 120.9(4) . . ?
C20 N10 Fe1 122.6(4) . . ?
C35 N11 C31 114.3(6) . . ?
C35 N11 Fe1 122.2(4) . . ?
C31 N11 Fe1 123.4(5) . . ?
C42A N12 C46A 118.7(8) . . ?
C42A N12 Fe1 124.9(5) . . ?
C46A N12 Fe1 112.0(6) . . ?
C46B N12 Fe1 131.4(7) . . ?
C3 N3 Fe1 173.8(4) . 4_565 ?
C57 N13 C53 115.7(6) . . ?
C57 N13 Fe2 121.3(4) . . ?
C53 N13 Fe2 123.0(4) . . ?
C68 N14 C64 116.2(5) . . ?
C68 N14 Fe2 122.7(4) . . ?
C64 N14 Fe2 121.1(4) . . ?
N1 C1 Re1 176.9(4) . . ?
N5 C5 Re1 177.5(6) . . ?
N3 C3 Re1 176.8(5) . . ?
N7 C7 Re1 177.7(7) . . ?
N8 C8 Re1 177.7(5) . . ?
N2 C2 Re1 177.1(5) . . ?
N6 C6 Re1 178.6(6) . . ?
N4 C4 Re1 178.6(5) . . ?
C9 C10 C11A 126.9(8) . . ?
C9 C10 C11B 104.3(8) . . ?
N9 C9 C10 125.5(6) . . ?
C45B C44 C47 117.4(9) . . ?
C43A C44 C47 126.7(8) . . ?
C43A C44 C45A 108.0(8) . . ?
C47 C44 C45A 122.5(7) . . ?
C52 C47 C48 118.4(7) . . ?
C52 C47 C44 119.7(7) . . ?
C48 C47 C44 121.9(6) . . ?
C47 C52 C51 120.6(8) . . ?
C50 C51 C52 119.8(7) . . ?
C49 C50 C51 120.1(8) . . ?
C48 C49 C50 119.7(8) . . ?
C49 C48 C47 121.3(6) . . ?
N10 C24 C23 124.1(5) . . ?
C24 C23 C22 120.0(6) . . ?
C20 C21 C22 120.1(6) . . ?
C23 C22 C21 116.4(6) . . ?
C23 C22 C25 121.6(7) . . ?
C21 C22 C25 121.9(6) . . ?
N10 C20 C21 123.1(5) . . ?
C28B C27 C26 118.8(10) . . ?
C26 C27 C28A 117.5(10) . . ?
C25 C26 C27 123.8(7) . . ?
N14 C68 C67 123.8(5) . . ?
C68 C67 C66 120.2(6) . . ?
C65 C66 C67 116.3(6) . . ?
C65 C66 C69 120.7(6) . . ?
C67 C66 C69 123.0(6) . . ?
C66 C65 C64 120.7(6) . . ?
N14 C64 C65 122.8(5) . . ?
C70 C69 C74 118.9(8) . . ?
C70 C69 C66 120.7(8) . . ?
C74 C69 C66 120.4(8) . . ?
C73 C74 C69 119.8(9) . . ?
C72 C73 C74 120.4(10) . . ?
C73 C72 C71 121.2(10) . . ?
C72 C71 C70 118.4(12) . . ?
C69 C70 C71 121.1(10) . . ?
N13 C53 C54 124.9(7) . . ?
N13 C57 C56 123.5(7) . . ?
C57 C56 C55 120.0(9) . . ?
C54 C55 C56 116.8(9) . . ?
C54 C55 C58 121.6(10) . . ?
C56 C55 C58 120.1(9) . . ?
C53 C54 C55 118.9(8) . . ?
N11 C35 C34 124.9(7) . . ?
C33 C34 C35 120.8(7) . . ?
C34 C33 C32 114.7(6) . . ?
C34 C33 C36 122.5(7) . . ?
C32 C33 C36 122.7(8) . . ?
C33 C32 C31 121.3(9) . . ?
N11 C31 C32 123.8(8) . . ?
C37 C36 C41 116.9(8) . . ?
C37 C36 C33 120.2(10) . . ?
C41 C36 C33 122.7(10) . . ?
C36 C37 C38 119.9(12) . . ?
C39 C38 C37 122.2(12) . . ?
C38 C39 C40 118.2(10) . . ?
C39 C40 C41 121.7(14) . . ?
C36 C41 C40 120.7(13) . . ?
C26 C25 C30A 116.4(10) . . ?
C26 C25 C22 123.4(7) . . ?
C30A C25 C22 115.6(10) . . ?
C26 C25 C30B 101.4(11) . . ?
C22 C25 C30B 111.2(10) . . ?
C59 C58 C63 120 . . ?
C59 C58 C55 115.8(7) . . ?
C63 C58 C55 123.4(7) . . ?
C58 C59 C60 120 . . ?
C61 C60 C59 120 . . ?
C60 C61 C62 120 . . ?
C63 C62 C61 120 . . ?
C62 C63 C58 120 . . ?
C29A C30A C25 117.7(14) . . ?
C12A C13A N9 130.8(9) . . ?
C13A C12A C11A 119.8(10) . . ?
C12A C11A C10 109.1(9) . . ?
C12A C11A C14A 123.1(9) . . ?
C10 C11A C14A 127.6(9) . . ?
C29A C28A C27 118.2(14) . . ?
C30A C29A C28A 120.7(17) . . ?
C19A C14A C15A 118.8(10) . . ?
C19A C14A C11A 120.9(10) . . ?
C15A C14A C11A 120.3(9) . . ?
C46A C45A C44 122.8(9) . . ?
C45A C46A N12 115.5(9) . . ?
C16A C15A C14A 121.7(10) . . ?
C14A C19A C18A 119.8(12) . . ?
N12 C42A C43A 125.4(7) . . ?
C44 C43A C42A 124.3(9) . . ?
C17A C18A C19A 119.9(11) . . ?
C16A C17A C18A 123.0(12) . . ?
C17A C16A C15A 116.3(12) . . ?
C11B C12B C13B 120.2(12) . . ?
C12B C11B C14B 123.4(14) . . ?
C12B C11B C10 124.5(11) . . ?
C14B C11B C10 111.2(12) . . ?
C19B C14B C15B 121.1(16) . . ?
C19B C14B C11B 119.9(17) . . ?
C15B C14B C11B 118.5(16) . . ?
N9 C13B C12B 112.8(11) . . ?
C29B C28B C27 120.0(16) . . ?
C29B C30B C25 116.3(17) . . ?
C28B C29B C30B 120(2) . . ?
C44 C45B C46B 116.6(14) . . ?
C45B C46B N12 129.2(15) . . ?
C16B C15B C14B 117.5(19) . . ?
C18B C17B C16B 121(2) . . ?
C17B C18B C19B 121(3) . . ?
C17B C16B C15B 121(2) . . ?
C14B C19B C18B 116(2) . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_220K
_database_code_depnum_ccdc_archive 'CCDC 2400185'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:03:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3294(9)
_cell_length_b                   28.5919(17)
_cell_length_c                   15.8731(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.312(2)
_cell_angle_gamma                90
_cell_volume                     6642.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    78448
_cell_measurement_theta_min      2.525
_cell_measurement_theta_max      26.733
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.81
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_number            78448
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             14055
_reflns_number_gt                11877
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+11.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14055
_refine_ls_number_parameters     931
_refine_ls_number_restraints     69
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.072
_refine_ls_wR_factor_gt          0.066
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.986
_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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.27126(2) 0.37498(2) 0.29740(2) 0.02150(4) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.03783(16) Uani 1 2 d S . P . .
Fe1 Fe 0.25495(4) 0.24365(2) 0.53298(3) 0.03709(11) Uani 1 1 d . . . . .
N2 N 0.4150(2) 0.44231(10) 0.43620(19) 0.0418(7) Uani 1 1 d . . . . .
N6 N 0.4610(2) 0.31551(12) 0.3439(2) 0.0481(8) Uani 1 1 d . . . . .
N5 N 0.0630(2) 0.33568(16) 0.2325(3) 0.0794(14) Uani 1 1 d . . . . .
N7 N 0.1600(3) 0.46318(14) 0.1880(3) 0.0741(12) Uani 1 1 d . . . . .
N8 N 0.3936(2) 0.41966(11) 0.1811(2) 0.0479(8) Uani 1 1 d . . . . .
N4 N 0.1693(2) 0.42030(11) 0.4311(2) 0.0485(8) Uani 1 1 d . . . . .
N1 N 0.2657(2) 0.29277(10) 0.4352(2) 0.0428(7) Uani 1 1 d . . . . .
N9 N 0.4029(2) 0.22565(11) 0.5560(2) 0.0488(8) Uani 1 1 d . . . . .
N10 N 0.3088(2) 0.29730(10) 0.6383(2) 0.0426(7) Uani 1 1 d . . . . .
N11 N 0.1157(2) 0.27002(10) 0.51875(19) 0.0404(7) Uani 1 1 d . . . . .
N12 N 0.1986(3) 0.19076(11) 0.4309(2) 0.0568(9) Uani 1 1 d . . . . .
N3 N 0.24687(19) 0.30489(10) 0.13246(18) 0.0357(6) Uani 1 1 d . . . . .
N13 N 0.4219(2) 0.54781(12) 0.3912(2) 0.0559(9) Uani 1 1 d . . . . .
N14 N 0.4056(2) 0.51386(10) 0.57825(19) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.2698(2) 0.32159(10) 0.3863(2) 0.0304(6) Uani 1 1 d . . . . .
C5 C 0.1353(2) 0.35053(13) 0.2546(3) 0.0441(9) Uani 1 1 d . . . . .
C3 C 0.2526(2) 0.32976(10) 0.19014(19) 0.0259(6) Uani 1 1 d . . . . .
C7 C 0.1995(2) 0.43190(13) 0.2253(2) 0.0424(8) Uani 1 1 d . . . . .
C8 C 0.3496(2) 0.40486(11) 0.2215(2) 0.0310(7) Uani 1 1 d . . . . .
C2 C 0.3638(2) 0.41793(11) 0.3888(2) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.3955(2) 0.33711(11) 0.3277(2) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.2039(2) 0.40482(11) 0.3835(2) 0.0321(7) Uani 1 1 d . . . . .
C13 C 0.4469(3) 0.19215(14) 0.6114(3) 0.0629(13) Uani 1 1 d . . . . .
H13 H 0.412293 0.168876 0.627036 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5406(3) 0.19017(16) 0.6465(4) 0.0730(16) Uani 1 1 d . . . . .
H12 H 0.567253 0.16601 0.684741 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5948(3) 0.22383(15) 0.6253(3) 0.0634(13) Uani 1 1 d . . . . .
C10 C 0.5492(3) 0.25705(16) 0.5645(4) 0.0715(15) Uani 1 1 d . . . . .
H10 H 0.582451 0.279623 0.545072 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4564(3) 0.25704(16) 0.5329(3) 0.0648(13) Uani 1 1 d . . . . .
H9 H 0.428446 0.280213 0.492779 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6949(3) 0.22528(19) 0.6641(4) 0.0768(16) Uani 1 1 d . . . . .
C19 C 0.7485(4) 0.1858(2) 0.6812(5) 0.101(2) Uani 1 1 d . . . . .
H19 H 0.720979 0.156516 0.669778 0.121 Uiso 1 1 calc R U . . .
C18 C 0.8427(4) 0.1887(2) 0.7152(5) 0.117(3) Uani 1 1 d . . . . .
H18 H 0.877667 0.161505 0.724782 0.14 Uiso 1 1 calc R U . . .
C17 C 0.8832(4) 0.2300(3) 0.7342(6) 0.122(3) Uani 1 1 d . . . . .
H17 H 0.946608 0.231693 0.755552 0.147 Uiso 1 1 calc R U . . .
C16 C 0.8325(4) 0.2699(3) 0.7224(7) 0.143(4) Uani 1 1 d . . . . .
H16 H 0.860572 0.298707 0.738934 0.171 Uiso 1 1 calc R U . . .
C15 C 0.7388(4) 0.2670(2) 0.6857(5) 0.114(3) Uani 1 1 d . . . . .
H15 H 0.704704 0.294456 0.675363 0.137 Uiso 1 1 calc R U . . .
C44 C 0.1088(3) 0.12698(14) 0.2981(3) 0.0559(11) Uani 1 1 d . . . . .
C47 C 0.0600(3) 0.09372(14) 0.2278(3) 0.0528(10) Uani 1 1 d . . . . .
C52 C -0.0028(4) 0.06222(17) 0.2418(4) 0.0821(17) Uani 1 1 d . . . . .
H52 H -0.013816 0.061386 0.296335 0.098 Uiso 1 1 calc R U . . .
C51 C -0.0495(4) 0.03200(17) 0.1759(4) 0.0825(16) Uani 1 1 d . . . . .
H51 H -0.092356 0.011447 0.185865 0.099 Uiso 1 1 calc R U . . .
C50 C -0.0328(4) 0.03222(17) 0.0965(3) 0.0709(13) Uani 1 1 d . . . . .
H50 H -0.063353 0.01143 0.052541 0.085 Uiso 1 1 calc R U . . .
C49 C 0.0290(4) 0.06316(18) 0.0814(3) 0.0722(14) Uani 1 1 d . . . . .
H49 H 0.040166 0.063466 0.026955 0.087 Uiso 1 1 calc R U . . .
C48 C 0.0747(3) 0.09379(17) 0.1464(3) 0.0589(11) Uani 1 1 d . . . . .
H48 H 0.116174 0.114842 0.135206 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3607(3) 0.28392(13) 0.7181(3) 0.0467(9) Uani 1 1 d . . . . .
H24 H 0.368359 0.252042 0.729559 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4029(3) 0.31427(13) 0.7837(3) 0.0522(10) Uani 1 1 d . . . . .
H23 H 0.43807 0.302817 0.838033 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3388(3) 0.37617(14) 0.6871(3) 0.0576(11) Uani 1 1 d . . . . .
H21 H 0.329369 0.407821 0.674053 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3938(3) 0.36230(14) 0.7699(3) 0.0524(10) Uani 1 1 d . . . . .
C20 C 0.2984(3) 0.34339(13) 0.6247(3) 0.0515(10) Uani 1 1 d . . . . .
H20 H 0.261801 0.35373 0.570032 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4440(3) 0.39605(15) 0.8379(3) 0.0623(12) Uani 1 1 d . . . . .
C30 C 0.4661(5) 0.3854(2) 0.9267(4) 0.111(3) Uani 1 1 d . . . . .
H30 H 0.445537 0.357678 0.944732 0.133 Uiso 1 1 calc R U . . .
C28 C 0.5505(6) 0.4569(2) 0.9627(5) 0.125(3) Uani 1 1 d . . . . .
H28 H 0.588085 0.476719 1.004544 0.15 Uiso 1 1 calc R U . . .
C27 C 0.5268(4) 0.46815(18) 0.8757(4) 0.0879(17) Uani 1 1 d . . . . .
H27 H 0.546497 0.496268 0.858189 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4741(4) 0.43838(15) 0.8137(3) 0.0719(14) Uani 1 1 d . . . . .
H26 H 0.458191 0.446607 0.754334 0.086 Uiso 1 1 calc R U . . .
C68 C 0.4336(3) 0.53550(14) 0.6565(2) 0.0484(9) Uani 1 1 d . . . . .
H68 H 0.494711 0.544212 0.677816 0.058 Uiso 1 1 calc R U . . .
C67 C 0.3775(3) 0.54553(15) 0.7068(3) 0.0547(10) Uani 1 1 d . . . . .
H67 H 0.400955 0.560831 0.760504 0.066 Uiso 1 1 calc R U . . .
C66 C 0.2860(3) 0.53314(13) 0.6786(3) 0.0493(9) Uani 1 1 d . . . . .
C65 C 0.2577(3) 0.50962(15) 0.5998(3) 0.0569(11) Uani 1 1 d . . . . .
H65 H 0.19753 0.499358 0.578473 0.068 Uiso 1 1 calc R U . . .
C64 C 0.3175(3) 0.50111(15) 0.5520(3) 0.0587(12) Uani 1 1 d . . . . .
H64 H 0.295527 0.485603 0.498312 0.07 Uiso 1 1 calc R U . . .
C69 C 0.2213(3) 0.54405(16) 0.7290(3) 0.0605(11) Uani 1 1 d . . . . .
C74 C 0.1333(3) 0.55836(17) 0.6871(4) 0.0737(14) Uani 1 1 d . . . . .
H74 H 0.114417 0.561516 0.626002 0.088 Uiso 1 1 calc R U . . .
C73 C 0.0726(4) 0.5681(2) 0.7339(5) 0.0927(19) Uani 1 1 d . . . . .
H73 H 0.01317 0.577316 0.70428 0.111 Uiso 1 1 calc R U . . .
C72 C 0.0996(5) 0.5644(3) 0.8218(6) 0.110(2) Uani 1 1 d . . . . .
H72 H 0.058407 0.570961 0.853011 0.132 Uiso 1 1 calc R U . . .
C71 C 0.1864(6) 0.5510(3) 0.8665(5) 0.133(3) Uani 1 1 d . . . . .
H71 H 0.20429 0.548437 0.927708 0.159 Uiso 1 1 calc R U . . .
C70 C 0.2485(4) 0.5411(3) 0.8194(4) 0.102(2) Uani 1 1 d . . . . .
H70 H 0.308138 0.532524 0.84953 0.123 Uiso 1 1 calc R U . . .
C53 C 0.3476(4) 0.53432(18) 0.3272(4) 0.091(2) Uani 1 1 d . . . . .
H53 H 0.323179 0.504888 0.33079 0.11 Uiso 1 1 calc R U . . .
C57 C 0.4515(3) 0.59079(16) 0.3823(3) 0.0644(12) Uani 1 1 d . . . . .
H57 H 0.502941 0.601529 0.425512 0.077 Uiso 1 1 calc R U . . .
C56 C 0.4112(4) 0.6203(2) 0.3134(4) 0.0901(19) Uani 1 1 d . . . . .
H56 H 0.435139 0.65005 0.312172 0.108 Uiso 1 1 calc R U . . .
C55 C 0.3370(5) 0.6066(3) 0.2473(4) 0.107(2) Uani 1 1 d . . . . .
C54 C 0.3052(5) 0.5629(3) 0.2547(4) 0.115(3) Uani 1 1 d . . . . .
H54 H 0.254547 0.551774 0.210989 0.138 Uiso 1 1 calc R U . . .
C33 C -0.0587(2) 0.30666(13) 0.5020(2) 0.0435(8) Uani 1 1 d . . . . .
C36 C -0.1517(2) 0.32646(14) 0.4927(2) 0.0508(9) Uani 1 1 d D U . . .
C39 C -0.3257(3) 0.36157(19) 0.4710(4) 0.0824(16) Uani 1 1 d D U . . .
H39 H -0.385815 0.369232 0.466799 0.099 Uiso 1 1 calc R U . A 1
C29 C 0.5185(7) 0.4158(2) 0.9887(5) 0.157(4) Uani 1 1 d . . . . .
H29 H 0.532375 0.408626 1.048391 0.188 Uiso 1 1 calc R U . . .
C37A C -0.2229(5) 0.3271(3) 0.4140(5) 0.0511(18) Uani 0.6 1 d . . P B 1
H37A H -0.209668 0.314428 0.365257 0.061 Uiso 0.6 1 calc R U P B 1
C38A C -0.3082(6) 0.3438(3) 0.3993(5) 0.072(3) Uani 0.6 1 d D . P B 1
H38A H -0.351526 0.343026 0.343988 0.086 Uiso 0.6 1 calc R U P B 1
C32A C -0.0147(6) 0.2845(3) 0.5762(5) 0.052(2) Uani 0.6 1 d . . P C 1
H32A H -0.039633 0.282098 0.622801 0.063 Uiso 0.6 1 calc R U P C 1
C31A C 0.0685(8) 0.2654(4) 0.5813(6) 0.054(3) Uani 0.6 1 d . . P C 1
H31A H 0.096289 0.247601 0.631094 0.065 Uiso 0.6 1 calc R U P C 1
C35A C 0.0623(5) 0.2945(3) 0.4453(5) 0.0420(18) Uani 0.6 1 d . . P C 1
H35A H 0.086015 0.298089 0.398098 0.05 Uiso 0.6 1 calc R U P C 1
C34A C -0.0216(6) 0.3138(3) 0.4364(5) 0.0421(19) Uani 0.6 1 d . . P C 1
H34A H -0.051838 0.331231 0.386846 0.051 Uiso 0.6 1 calc R U P C 1
C40A C -0.2559(5) 0.3695(3) 0.5551(6) 0.057(2) Uani 0.6 1 d D . P B 1
H40A H -0.26551 0.386556 0.60151 0.069 Uiso 0.6 1 calc R U P B 1
C41A C -0.1755(5) 0.3492(3) 0.5576(5) 0.063(3) Uani 0.6 1 d D . P B 1
H41A H -0.12999 0.351129 0.611393 0.076 Uiso 0.6 1 calc R U P B 1
C46A C 0.2038(9) 0.1453(3) 0.4491(5) 0.093(4) Uani 0.6 1 d . . P D 1
H46A H 0.238583 0.13497 0.504497 0.111 Uiso 0.6 1 calc R U P D 1
C45A C 0.1580(10) 0.1131(3) 0.3862(6) 0.102(4) Uani 0.6 1 d . . P D 1
H45A H 0.159142 0.081704 0.401623 0.122 Uiso 0.6 1 calc R U P D 1
C42A C 0.1736(7) 0.2010(4) 0.3459(8) 0.061(3) Uani 0.6 1 d . . P D 1
H42A H 0.187729 0.230716 0.329824 0.074 Uiso 0.6 1 calc R U P D 1
C43A C 0.1299(7) 0.1721(4) 0.2819(8) 0.064(3) Uani 0.6 1 d . . P D 1
H43A H 0.112952 0.182843 0.223958 0.077 Uiso 0.6 1 calc R U P D 1
O1S O 0.0695(9) 0.5389(4) 0.0717(7) 0.145(4) Uani 0.5 1 d . . P E 1
C40B C -0.2463(5) 0.3813(4) 0.5182(10) 0.079(4) Uani 0.4 1 d D U P B 2
H40B H -0.251517 0.411562 0.537632 0.095 Uiso 0.4 1 calc R U P B 2
C31B C 0.0666(10) 0.2474(5) 0.5510(11) 0.060(4) Uani 0.4 1 d . . P C 2
H31B H 0.088779 0.220172 0.582256 0.072 Uiso 0.4 1 calc R U P C 2
C41B C -0.1592(7) 0.3639(3) 0.5420(8) 0.078(4) Uani 0.4 1 d D U P B 2
H41B H -0.110924 0.37628 0.586747 0.093 Uiso 0.4 1 calc R U P B 2
C37B C -0.2173(6) 0.2987(4) 0.4404(7) 0.069(3) Uani 0.4 1 d D U P B 2
H37B H -0.207878 0.270258 0.416221 0.083 Uiso 0.4 1 calc R U P B 2
C35B C 0.0923(8) 0.3099(4) 0.4812(8) 0.050(3) Uani 0.4 1 d . . P C 2
H35B H 0.133994 0.326898 0.461316 0.06 Uiso 0.4 1 calc R U P C 2
C34B C 0.0068(9) 0.3274(4) 0.4702(9) 0.047(3) Uani 0.4 1 d . . P C 2
H34B H -0.008576 0.355326 0.439094 0.057 Uiso 0.4 1 calc R U P C 2
C38B C -0.3108(9) 0.3229(3) 0.4280(8) 0.079(3) Uani 0.4 1 d D U P B 2
H38B H -0.361398 0.309665 0.387254 0.095 Uiso 0.4 1 calc R U P B 2
C32B C -0.0219(8) 0.2617(5) 0.5417(11) 0.068(4) Uani 0.4 1 d . . P C 2
H32B H -0.059866 0.241931 0.561537 0.081 Uiso 0.4 1 calc R U P C 2
C46B C 0.1185(10) 0.1637(5) 0.4366(7) 0.073(4) Uani 0.4 1 d . . P D 2
H46B H 0.098138 0.167594 0.485776 0.087 Uiso 0.4 1 calc R U P D 2
C45B C 0.0732(10) 0.1333(5) 0.3724(8) 0.076(4) Uani 0.4 1 d . . P D 2
H45B H 0.021752 0.117193 0.376059 0.091 Uiso 0.4 1 calc R U P D 2
C42B C 0.2090(10) 0.1895(6) 0.3594(11) 0.055(5) Uani 0.4 1 d . . P D 2
H42B H 0.248376 0.211404 0.347153 0.066 Uiso 0.4 1 calc R U P D 2
C43B C 0.1666(11) 0.1575(6) 0.2914(10) 0.061(5) Uani 0.4 1 d . . P D 2
H43B H 0.181989 0.158855 0.239005 0.073 Uiso 0.4 1 calc R U P D 2
O2S O 0.064(3) 0.4845(15) 0.0109(16) 0.50(3) Uani 0.5 1 d . U P F 2
C58 C 0.2938(5) 0.6370(2) 0.1694(3) 0.151(4) Uani 1 1 d G . . . .
C59 C 0.2051(5) 0.6281(2) 0.1168(4) 0.225(7) Uani 1 1 d G . . . .
H59 H 0.172642 0.603061 0.129995 0.269 Uiso 1 1 calc R U . . .
C60 C 0.1651(5) 0.6565(3) 0.0447(4) 0.243(6) Uani 1 1 d G U . . .
H60 H 0.10576 0.650532 0.009542 0.292 Uiso 1 1 calc R U . . .
C61 C 0.2136(6) 0.6939(3) 0.0250(4) 0.232(5) Uani 1 1 d G U . . .
H61 H 0.186812 0.712924 -0.023268 0.279 Uiso 1 1 calc R U . . .
C62 C 0.3023(5) 0.7028(3) 0.0775(5) 0.273(7) Uani 1 1 d G U . . .
H62 H 0.334745 0.727845 0.064376 0.328 Uiso 1 1 calc R U . . .
C63 C 0.3423(4) 0.6744(3) 0.1497(5) 0.255(8) Uani 1 1 d G U . . .
H63 H 0.401628 0.680374 0.184829 0.305 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.083(3) . ?
Re1 C3 2.089(3) . ?
Re1 C2 2.098(3) . ?
Re1 C7 2.102(4) . ?
Re1 C5 2.109(3) . ?
Re1 C8 2.118(3) . ?
Re1 C6 2.118(3) . ?
Re1 C4 2.121(3) . ?
Fe2 N2 2.158(3) 3_666 ?
Fe2 N2 2.158(3) . ?
Fe2 N14 2.205(3) 3_666 ?
Fe2 N14 2.205(3) . ?
Fe2 N13 2.248(3) . ?
Fe2 N13 2.248(3) 3_666 ?
Fe1 N3 2.134(3) 4_566 ?
Fe1 N1 2.136(3) . ?
Fe1 N12 2.196(3) . ?
Fe1 N11 2.212(3) . ?
Fe1 N10 2.237(3) . ?
Fe1 N9 2.247(3) . ?
N2 C2 1.148(4) . ?
N6 C6 1.141(4) . ?
N5 C5 1.140(5) . ?
N7 C7 1.141(5) . ?
N8 C8 1.141(4) . ?
N4 C4 1.135(4) . ?
N1 C1 1.146(4) . ?
N9 C9 1.338(5) . ?
N9 C13 1.339(5) . ?
N10 C24 1.336(5) . ?
N10 C20 1.337(4) . ?
N11 C31B 1.216(14) . ?
N11 C35B 1.287(11) . ?
N11 C31A 1.398(10) . ?
N11 C35A 1.398(8) . ?
N12 C42B 1.194(16) . ?
N12 C42A 1.321(12) . ?
N12 C46A 1.329(8) . ?
N12 C46B 1.476(10) . ?
N3 C3 1.142(4) . ?
N13 C57 1.332(6) . ?
N13 C53 1.338(6) . ?
N14 C68 1.339(4) . ?
N14 C64 1.341(5) . ?
C13 C12 1.378(7) . ?
C12 C11 1.378(6) . ?
C11 C10 1.386(6) . ?
C11 C14 1.473(7) . ?
C10 C9 1.361(6) . ?
C14 C15 1.363(8) . ?
C14 C19 1.376(6) . ?
C19 C18 1.385(8) . ?
C18 C17 1.327(10) . ?
C17 C16 1.362(8) . ?
C16 C15 1.382(9) . ?
C44 C43B 1.270(18) . ?
C44 C43A 1.374(12) . ?
C44 C45A 1.434(10) . ?
C44 C45B 1.450(11) . ?
C44 C47 1.487(6) . ?
C47 C48 1.376(6) . ?
C47 C52 1.384(6) . ?
C52 C51 1.381(7) . ?
C51 C50 1.358(7) . ?
C50 C49 1.369(7) . ?
C49 C48 1.376(6) . ?
C24 C23 1.362(6) . ?
C23 C22 1.391(5) . ?
C21 C20 1.371(6) . ?
C21 C22 1.391(6) . ?
C22 C25 1.481(6) . ?
C25 C30 1.383(7) . ?
C25 C26 1.390(6) . ?
C30 C29 1.377(8) . ?
C28 C27 1.358(8) . ?
C28 C29 1.384(9) . ?
C27 C26 1.369(7) . ?
C68 C67 1.368(6) . ?
C67 C66 1.385(6) . ?
C66 C65 1.373(5) . ?
C66 C69 1.481(6) . ?
C65 C64 1.374(6) . ?
C69 C70 1.373(7) . ?
C69 C74 1.376(7) . ?
C74 C73 1.381(7) . ?
C73 C72 1.337(9) . ?
C72 C71 1.364(10) . ?
C71 C70 1.403(8) . ?
C53 C54 1.403(8) . ?
C57 C56 1.373(6) . ?
C56 C55 1.356(10) . ?
C55 C54 1.359(10) . ?
C55 C58 1.495(7) . ?
C33 C32A 1.331(9) . ?
C33 C34A 1.342(9) . ?
C33 C34B 1.385(13) . ?
C33 C32B 1.469(12) . ?
C33 C36 1.501(5) . ?
C36 C41B 1.3492(15) . ?
C36 C37B 1.353(2) . ?
C36 C41A 1.355(2) . ?
C36 C37A 1.393(8) . ?
C39 C38A 1.346(2) . ?
C39 C40B 1.3484(15) . ?
C39 C38B 1.353(2) . ?
C39 C40A 1.459(10) . ?
C37A C38A 1.345(11) . ?
C32A C31A 1.368(14) . ?
C35A C34A 1.368(12) . ?
C40A C41A 1.353(2) . ?
C46A C45A 1.385(13) . ?
C42A C43A 1.326(18) . ?
C40B C41B 1.369(2) . ?
C31B C32B 1.382(19) . ?
C37B C38B 1.552(17) . ?
C35B C34B 1.365(17) . ?
C46B C45B 1.362(14) . ?
C42B C43B 1.42(2) . ?
C58 C59 1.39 . ?
C58 C63 1.39 . ?
C59 C60 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?

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
C1 Re1 C3 94.13(12) . . ?
C1 Re1 C2 95.83(12) . . ?
C3 Re1 C2 145.78(11) . . ?
C1 Re1 C7 145.75(13) . . ?
C3 Re1 C7 96.48(13) . . ?
C2 Re1 C7 93.44(14) . . ?
C1 Re1 C5 76.51(15) . . ?
C3 Re1 C5 69.50(12) . . ?
C2 Re1 C5 144.71(12) . . ?
C7 Re1 C5 76.96(15) . . ?
C1 Re1 C8 143.41(12) . . ?
C3 Re1 C8 75.50(11) . . ?
C2 Re1 C8 77.06(12) . . ?
C7 Re1 C8 70.84(13) . . ?
C5 Re1 C8 128.61(14) . . ?
C1 Re1 C6 70.21(12) . . ?
C3 Re1 C6 76.39(11) . . ?
C2 Re1 C6 76.42(12) . . ?
C7 Re1 C6 144.02(13) . . ?
C5 Re1 C6 129.72(14) . . ?
C8 Re1 C6 73.24(12) . . ?
C1 Re1 C4 75.72(11) . . ?
C3 Re1 C4 143.05(12) . . ?
C2 Re1 C4 71.16(12) . . ?
C7 Re1 C4 76.29(13) . . ?
C5 Re1 C4 73.57(12) . . ?
C8 Re1 C4 132.15(12) . . ?
C6 Re1 C4 129.51(12) . . ?
N2 Fe2 N2 180 3_666 . ?
N2 Fe2 N14 89.78(11) 3_666 3_666 ?
N2 Fe2 N14 90.22(11) . 3_666 ?
N2 Fe2 N14 90.22(11) 3_666 . ?
N2 Fe2 N14 89.79(11) . . ?
N14 Fe2 N14 180 3_666 . ?
N2 Fe2 N13 90.27(12) 3_666 . ?
N2 Fe2 N13 89.73(12) . . ?
N14 Fe2 N13 88.02(12) 3_666 . ?
N14 Fe2 N13 91.98(12) . . ?
N2 Fe2 N13 89.73(12) 3_666 3_666 ?
N2 Fe2 N13 90.27(12) . 3_666 ?
N14 Fe2 N13 91.98(12) 3_666 3_666 ?
N14 Fe2 N13 88.02(12) . 3_666 ?
N13 Fe2 N13 180.00(18) . 3_666 ?
N3 Fe1 N1 178.82(13) 4_566 . ?
N3 Fe1 N12 90.06(11) 4_566 . ?
N1 Fe1 N12 90.86(12) . . ?
N3 Fe1 N11 91.74(10) 4_566 . ?
N1 Fe1 N11 88.99(11) . . ?
N12 Fe1 N11 90.20(13) . . ?
N3 Fe1 N10 89.03(11) 4_566 . ?
N1 Fe1 N10 90.07(11) . . ?
N12 Fe1 N10 178.36(13) . . ?
N11 Fe1 N10 88.47(11) . . ?
N3 Fe1 N9 90.51(10) 4_566 . ?
N1 Fe1 N9 88.65(11) . . ?
N12 Fe1 N9 96.81(14) . . ?
N11 Fe1 N9 172.64(12) . . ?
N10 Fe1 N9 84.56(12) . . ?
C2 N2 Fe2 166.3(3) . . ?
C1 N1 Fe1 175.1(3) . . ?
C9 N9 C13 115.4(4) . . ?
C9 N9 Fe1 118.2(3) . . ?
C13 N9 Fe1 123.9(3) . . ?
C24 N10 C20 116.4(3) . . ?
C24 N10 Fe1 119.7(2) . . ?
C20 N10 Fe1 123.7(3) . . ?
C31B N11 C35B 123.1(9) . . ?
C31A N11 C35A 110.0(6) . . ?
C31B N11 Fe1 118.4(7) . . ?
C35B N11 Fe1 118.5(5) . . ?
C31A N11 Fe1 125.7(5) . . ?
C35A N11 Fe1 124.3(4) . . ?
C42A N12 C46A 114.8(7) . . ?
C42B N12 C46B 113.0(9) . . ?
C42B N12 Fe1 126.1(8) . . ?
C42A N12 Fe1 122.1(6) . . ?
C46A N12 Fe1 121.9(4) . . ?
C46B N12 Fe1 117.9(5) . . ?
C3 N3 Fe1 172.3(3) . 4_565 ?
C57 N13 C53 115.1(4) . . ?
C57 N13 Fe2 121.5(3) . . ?
C53 N13 Fe2 123.1(3) . . ?
C68 N14 C64 115.4(3) . . ?
C68 N14 Fe2 121.5(3) . . ?
C64 N14 Fe2 123.1(2) . . ?
N1 C1 Re1 177.3(3) . . ?
N5 C5 Re1 177.4(4) . . ?
N3 C3 Re1 176.7(3) . . ?
N7 C7 Re1 178.3(4) . . ?
N8 C8 Re1 177.7(3) . . ?
N2 C2 Re1 177.4(3) . . ?
N6 C6 Re1 178.0(3) . . ?
N4 C4 Re1 178.4(3) . . ?
N9 C13 C12 123.8(4) . . ?
C11 C12 C13 120.3(4) . . ?
C12 C11 C10 115.6(4) . . ?
C12 C11 C14 123.1(4) . . ?
C10 C11 C14 121.2(4) . . ?
C9 C10 C11 120.8(4) . . ?
N9 C9 C10 123.9(4) . . ?
C15 C14 C19 116.6(5) . . ?
C15 C14 C11 120.3(4) . . ?
C19 C14 C11 123.1(6) . . ?
C14 C19 C18 121.4(6) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C17 C16 120.3(6) . . ?
C17 C16 C15 119.1(7) . . ?
C14 C15 C16 122.1(6) . . ?
C43A C44 C45A 110.9(7) . . ?
C43B C44 C45B 115.1(8) . . ?
C43B C44 C47 125.7(7) . . ?
C43A C44 C47 123.7(6) . . ?
C45A C44 C47 123.8(5) . . ?
C45B C44 C47 117.5(5) . . ?
C48 C47 C52 117.9(4) . . ?
C48 C47 C44 121.1(4) . . ?
C52 C47 C44 121.0(4) . . ?
C51 C52 C47 120.9(5) . . ?
C50 C51 C52 120.2(5) . . ?
C51 C50 C49 119.8(5) . . ?
C50 C49 C48 120.3(5) . . ?
C49 C48 C47 120.9(4) . . ?
N10 C24 C23 123.8(3) . . ?
C24 C23 C22 120.4(4) . . ?
C20 C21 C22 120.3(4) . . ?
C23 C22 C21 115.8(4) . . ?
C23 C22 C25 121.5(4) . . ?
C21 C22 C25 122.7(4) . . ?
N10 C20 C21 123.4(4) . . ?
C30 C25 C26 118.2(5) . . ?
C30 C25 C22 121.2(4) . . ?
C26 C25 C22 120.6(4) . . ?
C29 C30 C25 120.3(6) . . ?
C27 C28 C29 119.5(6) . . ?
C28 C27 C26 120.5(5) . . ?
C27 C26 C25 121.1(5) . . ?
N14 C68 C67 123.7(4) . . ?
C68 C67 C66 120.7(4) . . ?
C65 C66 C67 115.8(4) . . ?
C65 C66 C69 121.0(4) . . ?
C67 C66 C69 123.3(4) . . ?
C66 C65 C64 120.5(4) . . ?
N14 C64 C65 123.8(4) . . ?
C70 C69 C74 118.2(5) . . ?
C70 C69 C66 120.5(4) . . ?
C74 C69 C66 121.2(4) . . ?
C69 C74 C73 121.3(6) . . ?
C72 C73 C74 119.8(6) . . ?
C73 C72 C71 121.1(6) . . ?
C72 C71 C70 119.4(7) . . ?
C69 C70 C71 120.1(6) . . ?
N13 C53 C54 122.5(6) . . ?
N13 C57 C56 124.3(5) . . ?
C55 C56 C57 121.0(6) . . ?
C56 C55 C54 115.9(5) . . ?
C56 C55 C58 122.5(8) . . ?
C54 C55 C58 121.6(7) . . ?
C55 C54 C53 121.1(6) . . ?
C32A C33 C34A 122.7(6) . . ?
C34B C33 C32B 107.8(7) . . ?
C32A C33 C36 118.8(5) . . ?
C34A C33 C36 118.4(5) . . ?
C34B C33 C36 125.0(6) . . ?
C32B C33 C36 127.2(5) . . ?
C41B C36 C37B 130.1(8) . . ?
C41A C36 C37A 111.0(6) . . ?
C41B C36 C33 118.9(5) . . ?
C37B C36 C33 110.5(6) . . ?
C41A C36 C33 124.7(4) . . ?
C37A C36 C33 124.1(4) . . ?
C40B C39 C38B 111.2(9) . . ?
C38A C39 C40A 123.8(6) . . ?
C30 C29 C28 120.4(6) . . ?
C38A C37A C36 128.5(7) . . ?
C37A C38A C39 114.5(8) . . ?
C33 C32A C31A 117.4(7) . . ?
C32A C31A N11 126.2(9) . . ?
C34A C35A N11 125.9(7) . . ?
C33 C34A C35A 117.5(7) . . ?
C41A C40A C39 111.9(7) . . ?
C40A C41A C36 129.3(7) . . ?
N12 C46A C45A 120.5(8) . . ?
C46A C45A C44 121.8(7) . . ?
N12 C42A C43A 124.8(10) . . ?
C42A C43A C44 122.4(9) . . ?
C39 C40B C41B 130.2(11) . . ?
N11 C31B C32B 120.5(12) . . ?
C36 C41B C40B 111.9(10) . . ?
C36 C37B C38B 107.9(8) . . ?
N11 C35B C34B 120.6(10) . . ?
C35B C34B C33 124.6(10) . . ?
C39 C38B C37B 126.0(9) . . ?
C31B C32B C33 123.0(10) . . ?
C45B C46B N12 122.5(9) . . ?
C46B C45B C44 117.1(9) . . ?
N12 C42B C43B 125.7(15) . . ?
C44 C43B C42B 123.6(13) . . ?
C59 C58 C63 120 . . ?
C59 C58 C55 120.2(6) . . ?
C63 C58 C55 119.8(6) . . ?
C60 C59 C58 120 . . ?
C59 C60 C61 120 . . ?
C62 C61 C60 120 . . ?
C63 C62 C61 120 . . ?
C62 C63 C58 120 . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_182K_up
_database_code_depnum_ccdc_archive 'CCDC 2400186'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:02:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4168(7)
_cell_length_b                   28.8377(14)
_cell_length_c                   15.4400(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.4650(10)
_cell_angle_gamma                90
_cell_volume                     6547.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    182(2)
_cell_measurement_reflns_used    75069
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.731
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      182(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_number            75069
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             13883
_reflns_number_gt                11666
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+50.6768P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13883
_refine_ls_number_parameters     847
_refine_ls_number_restraints     139
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.844
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.174

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.27336(2) 0.37359(2) 0.29562(2) 0.02438(9) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0308(3) Uani 1 2 d S . P . .
Fe1 Fe 0.25890(6) 0.24574(3) 0.53396(6) 0.0302(2) Uani 1 1 d . . . . .
N2 N 0.4142(4) 0.4425(2) 0.4354(4) 0.0347(12) Uani 1 1 d . . . . .
N6 N 0.4658(4) 0.3175(3) 0.3485(5) 0.0525(17) Uani 1 1 d . . . . .
N5 N 0.0654(4) 0.3353(3) 0.2264(5) 0.0555(18) Uani 1 1 d . . . . .
N7 N 0.1626(5) 0.4617(3) 0.1850(6) 0.069(2) Uani 1 1 d . . . . .
N8 N 0.3923(5) 0.4173(2) 0.1726(4) 0.0447(15) Uani 1 1 d . . . . .
N4 N 0.1728(4) 0.4182(2) 0.4342(5) 0.0446(15) Uani 1 1 d . . . . .
N1 N 0.2667(4) 0.29174(18) 0.4366(4) 0.0338(12) Uani 1 1 d . . . . .
N9 N 0.3962(5) 0.2272(2) 0.5517(4) 0.0469(16) Uani 1 1 d . . . . .
N10 N 0.3134(3) 0.29668(17) 0.6352(4) 0.0285(11) Uani 1 1 d . . . . .
N11 N 0.1259(4) 0.2710(2) 0.5208(4) 0.0400(14) Uani 1 1 d . . . . .
N12 N 0.2041(5) 0.1943(3) 0.4358(5) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.2534(4) 0.2996(2) 0.1335(4) 0.0339(12) Uani 1 1 d . . . . .
N13 N 0.4231(4) 0.5473(2) 0.3866(4) 0.0394(13) Uani 1 1 d . . . . .
N14 N 0.4041(4) 0.51601(19) 0.5772(4) 0.0336(12) Uani 1 1 d . . . . .
C1 C 0.2716(4) 0.3203(2) 0.3865(4) 0.0257(12) Uani 1 1 d . . . . .
C5 C 0.1378(4) 0.3496(3) 0.2506(5) 0.0363(15) Uani 1 1 d . . . . .
C3 C 0.2574(4) 0.3262(2) 0.1895(4) 0.0286(12) Uani 1 1 d . . . . .
C7 C 0.2023(5) 0.4304(3) 0.2226(5) 0.0445(17) Uani 1 1 d . . . . .
C8 C 0.3491(5) 0.4026(2) 0.2156(5) 0.0340(14) Uani 1 1 d . . . . .
C2 C 0.3645(4) 0.4178(2) 0.3882(4) 0.0285(12) Uani 1 1 d . . . . .
C6 C 0.3989(4) 0.3378(2) 0.3300(4) 0.0323(13) Uani 1 1 d . . . . .
C4 C 0.2066(4) 0.4028(2) 0.3850(4) 0.0306(13) Uani 1 1 d . . . . .
C13 C 0.4393(9) 0.1901(4) 0.5960(10) 0.129(7) Uani 1 1 d D . . . .
H13 H 0.40514 0.164673 0.603767 0.154 Uiso 1 1 calc R U . . .
C12 C 0.5385(9) 0.1880(5) 0.6328(11) 0.112(4) Uani 1 1 d D U . . .
H12 H 0.56447 0.162645 0.668346 0.135 Uiso 1 1 calc R U . . .
C11 C 0.5968(8) 0.2228(5) 0.6168(10) 0.099(4) Uani 1 1 d D U . . .
C10 C 0.5447(7) 0.2546(4) 0.5553(7) 0.074(3) Uani 1 1 d . . . . .
H10 H 0.574892 0.274463 0.526683 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4531(6) 0.2588(3) 0.5339(6) 0.0486(18) Uani 1 1 d . . . . .
H9 H 0.427221 0.285889 0.504512 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1165(6) 0.1285(3) 0.3018(6) 0.051(2) Uani 1 1 d . . . . .
C47 C 0.0670(5) 0.0949(3) 0.2310(6) 0.0485(18) Uani 1 1 d . . . . .
C52 C 0.0037(7) 0.0652(3) 0.2488(8) 0.062(2) Uani 1 1 d . . . . .
H52 H -0.007327 0.066392 0.304791 0.075 Uiso 1 1 calc R U . . .
C51 C -0.0429(8) 0.0341(3) 0.1840(8) 0.075(3) Uani 1 1 d . . . . .
H51 H -0.084843 0.014039 0.196528 0.09 Uiso 1 1 calc R U . . .
C50 C -0.0277(7) 0.0326(3) 0.1007(8) 0.068(3) Uani 1 1 d . . . . .
H50 H -0.059572 0.01166 0.056952 0.082 Uiso 1 1 calc R U . . .
C49 C 0.0347(7) 0.0621(3) 0.0819(7) 0.061(2) Uani 1 1 d . . . . .
H49 H 0.044918 0.061426 0.025535 0.074 Uiso 1 1 calc R U . . .
C48 C 0.0817(6) 0.0928(3) 0.1482(7) 0.055(2) Uani 1 1 d . . . . .
H48 H 0.124477 0.112477 0.136078 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3700(5) 0.2842(2) 0.7168(5) 0.0406(16) Uani 1 1 d . . . . .
H24 H 0.378633 0.252783 0.730182 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4153(7) 0.3155(3) 0.7803(6) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.453309 0.305062 0.835714 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3451(6) 0.3756(2) 0.6810(6) 0.0476(19) Uani 1 1 d . . . . .
H21 H 0.334608 0.406834 0.666805 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4054(8) 0.3626(3) 0.7638(6) 0.071(3) Uani 1 1 d . . . . .
C20 C 0.3006(4) 0.3422(2) 0.6195(4) 0.0321(13) Uani 1 1 d . . . . .
H20 H 0.259911 0.351738 0.564741 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4296(5) 0.5388(2) 0.6569(5) 0.0385(15) Uani 1 1 d . . . . .
H68 H 0.48964 0.548718 0.678807 0.046 Uiso 1 1 calc R U . . .
C67 C 0.3726(5) 0.5481(3) 0.7078(5) 0.0453(17) Uani 1 1 d . . . . .
H67 H 0.394284 0.563613 0.762955 0.054 Uiso 1 1 calc R U . . .
C66 C 0.2828(5) 0.5345(3) 0.6768(5) 0.0443(17) Uani 1 1 d . . . . .
C65 C 0.2557(5) 0.5103(3) 0.5959(5) 0.0453(18) Uani 1 1 d . . . . .
H65 H 0.19632 0.499528 0.573489 0.054 Uiso 1 1 calc R U . . .
C64 C 0.3173(5) 0.5022(2) 0.5486(5) 0.0406(16) Uani 1 1 d . . . . .
H64 H 0.297389 0.486232 0.493799 0.049 Uiso 1 1 calc R U . . .
C69 C 0.2162(6) 0.5450(4) 0.7269(7) 0.060(2) Uani 1 1 d . . . . .
C74 C 0.1286(6) 0.5599(4) 0.6806(8) 0.070(3) Uani 1 1 d . . . . .
H74 H 0.111414 0.563607 0.617851 0.084 Uiso 1 1 calc R U . . .
C73 C 0.0675(7) 0.5693(5) 0.7276(9) 0.088(4) Uani 1 1 d . . . . .
H73 H 0.010228 0.580814 0.696674 0.105 Uiso 1 1 calc R U . . .
C72 C 0.0896(9) 0.5619(7) 0.8187(11) 0.123(6) Uani 1 1 d . . . . .
H72 H 0.046826 0.567247 0.849102 0.147 Uiso 1 1 calc R U . . .
C71 C 0.1741(12) 0.5468(8) 0.8652(11) 0.146(8) Uani 1 1 d . . . . .
H71 H 0.189003 0.540692 0.927098 0.175 Uiso 1 1 calc R U . . .
C70 C 0.2395(8) 0.5404(6) 0.8182(8) 0.109(5) Uani 1 1 d . . . . .
H70 H 0.299135 0.533054 0.850657 0.131 Uiso 1 1 calc R U . . .
C53 C 0.3532(6) 0.5324(3) 0.3171(6) 0.058(2) Uani 1 1 d . . . . .
H53 H 0.339385 0.500969 0.314267 0.07 Uiso 1 1 calc R U . . .
C57 C 0.4420(6) 0.5919(3) 0.3861(6) 0.058(2) Uani 1 1 d . . . . .
H57 H 0.488779 0.60372 0.434043 0.069 Uiso 1 1 calc R U . . .
C56 C 0.3974(12) 0.6212(4) 0.3202(11) 0.128(7) Uani 1 1 d . . . . .
H56 H 0.417085 0.651763 0.321055 0.154 Uiso 1 1 calc R U . . .
C55 C 0.3224(13) 0.6065(5) 0.2508(11) 0.157(9) Uani 1 1 d D U . . .
C54 C 0.3016(8) 0.5601(3) 0.2510(8) 0.085(4) Uani 1 1 d . . . . .
H54 H 0.252354 0.547906 0.20609 0.102 Uiso 1 1 calc R U . . .
C35 C 0.0763(5) 0.2925(3) 0.4476(7) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.100132 0.295066 0.399105 0.071 Uiso 1 1 calc R U . . .
C34 C -0.0082(5) 0.3115(3) 0.4371(8) 0.065(3) Uani 1 1 d . . . . .
H34 H -0.037556 0.327481 0.384082 0.078 Uiso 1 1 calc R U . . .
C33 C -0.0484(5) 0.3074(3) 0.5022(8) 0.065(3) Uani 1 1 d . . . . .
C32 C 0.0022(8) 0.2861(6) 0.5784(11) 0.134(7) Uani 1 1 d . U . . .
H32 H -0.02038 0.283372 0.627704 0.161 Uiso 1 1 calc R U . . .
C31 C 0.0873(8) 0.2681(5) 0.5844(9) 0.117(6) Uani 1 1 d . . . . .
H31 H 0.118725 0.253016 0.637776 0.141 Uiso 1 1 calc R U . . .
C36 C -0.1399(6) 0.3275(4) 0.4933(9) 0.081(4) Uani 1 1 d . . . . .
C37 C -0.2090(7) 0.3177(4) 0.4184(11) 0.094(4) Uani 1 1 d . . . . .
H37 H -0.199672 0.299603 0.372207 0.113 Uiso 1 1 calc R U . . .
C38 C -0.2985(8) 0.3361(6) 0.4114(12) 0.110(6) Uani 1 1 d . . . . .
H38 H -0.347152 0.327994 0.361432 0.133 Uiso 1 1 calc R U . . .
C39 C -0.3130(9) 0.3637(5) 0.4730(13) 0.108(6) Uani 1 1 d . . . . .
H39 H -0.371154 0.374193 0.468863 0.13 Uiso 1 1 calc R U . . .
C40 C -0.2426(9) 0.3758(4) 0.5404(15) 0.118(7) Uani 1 1 d . . . . .
H40 H -0.251046 0.39755 0.581716 0.141 Uiso 1 1 calc R U . . .
C41 C -0.1561(7) 0.3582(4) 0.5537(12) 0.102(5) Uani 1 1 d . . . . .
H41 H -0.108894 0.367253 0.604157 0.122 Uiso 1 1 calc R U . . .
C45A C 0.0828(10) 0.1427(5) 0.3860(9) 0.039(3) Uani 0.5 1 d . . P A 1
H45A H 0.032708 0.127252 0.393784 0.047 Uiso 0.5 1 calc R U P A 1
C46A C 0.1233(9) 0.1761(5) 0.4475(9) 0.035(3) Uani 0.5 1 d . . P A 1
H46A H 0.099751 0.186058 0.493189 0.043 Uiso 0.5 1 calc R U P A 1
C42A C 0.2277(11) 0.1905(5) 0.3780(15) 0.036(4) Uani 0.5 1 d . . P A 1
H42A H 0.274694 0.209467 0.372845 0.043 Uiso 0.5 1 calc R U P A 1
C43A C 0.1904(11) 0.1579(6) 0.3094(11) 0.038(3) Uani 0.5 1 d . . P A 1
H43A H 0.21809 0.155539 0.263773 0.046 Uiso 0.5 1 calc R U P A 1
C45B C 0.1487(16) 0.1137(6) 0.3833(11) 0.066(6) Uani 0.5 1 d . . P A 2
H45B H 0.140624 0.083235 0.398919 0.079 Uiso 0.5 1 calc R U P A 2
C46B C 0.1954(15) 0.1452(5) 0.4462(11) 0.061(5) Uani 0.5 1 d . . P A 2
H46B H 0.225526 0.133229 0.503244 0.074 Uiso 0.5 1 calc R U P A 2
C42B C 0.1899(15) 0.1973(6) 0.3399(14) 0.047(4) Uani 0.5 1 d . . P A 2
H42B H 0.216275 0.222939 0.321443 0.056 Uiso 0.5 1 calc R U P A 2
C43B C 0.1432(13) 0.1680(5) 0.2703(11) 0.043(3) Uani 0.5 1 d . . P A 2
H43B H 0.131527 0.17479 0.209006 0.051 Uiso 0.5 1 calc R U P A 2
C25 C 0.4570(12) 0.3974(4) 0.8312(8) 0.127(6) Uani 1 1 d D U . . .
C30 C 0.4599(13) 0.3890(6) 0.9247(10) 0.137(5) Uani 1 1 d D U . . .
H30 H 0.431411 0.363296 0.940399 0.164 Uiso 1 1 calc R U . . .
C27 C 0.5251(9) 0.4723(4) 0.8694(9) 0.090(3) Uani 1 1 d . U . . .
H27 H 0.546942 0.499053 0.849533 0.108 Uiso 1 1 calc R U . . .
C26 C 0.4713(7) 0.4410(3) 0.8089(8) 0.065(2) Uani 1 1 d . U . . .
H26 H 0.443511 0.45075 0.749624 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5455(13) 0.4618(6) 0.9626(11) 0.139(5) Uani 1 1 d D U . . .
H28 H 0.583657 0.481364 1.005286 0.167 Uiso 1 1 calc R U . . .
C29 C 0.5083(14) 0.4218(6) 0.9922(11) 0.148(5) Uani 1 1 d D U . . .
H29 H 0.515098 0.417043 1.053453 0.177 Uiso 1 1 calc R U . . .
C14 C 0.6996(4) 0.2281(3) 0.6640(7) 0.097(3) Uani 1 1 d DG U . . .
C15 C 0.7433(6) 0.2702(3) 0.6898(8) 0.121(5) Uani 1 1 d G U . . .
H15 H 0.709554 0.297372 0.684345 0.145 Uiso 1 1 calc R U . . .
C16 C 0.8376(6) 0.2718(3) 0.7239(8) 0.122(5) Uani 1 1 d G U . . .
H16 H 0.866897 0.30004 0.741168 0.146 Uiso 1 1 calc R U . . .
C17 C 0.8881(4) 0.2313(4) 0.7320(8) 0.139(6) Uani 1 1 d G U . . .
H17 H 0.951186 0.232321 0.754826 0.167 Uiso 1 1 calc R U . . .
C18 C 0.8443(6) 0.1891(3) 0.7062(8) 0.132(5) Uani 1 1 d G U . . .
H18 H 0.878134 0.161932 0.71166 0.158 Uiso 1 1 calc R U . . .
C19 C 0.7501(6) 0.1875(3) 0.6721(7) 0.108(4) Uani 1 1 d G U . . .
H19 H 0.720791 0.159262 0.654835 0.129 Uiso 1 1 calc R U . . .
C58 C 0.2865(8) 0.6366(4) 0.1642(7) 0.125(4) Uani 1 1 d DG U . . .
C59 C 0.1959(8) 0.6294(3) 0.1153(8) 0.156(7) Uani 1 1 d G U . . .
H59 H 0.164229 0.604538 0.129483 0.187 Uiso 1 1 calc R U . . .
C60 C 0.1526(7) 0.6594(4) 0.0451(8) 0.145(5) Uani 1 1 d DG U . . .
H60 H 0.091961 0.654569 0.012392 0.174 Uiso 1 1 calc R U . . .
C61 C 0.1999(11) 0.6965(4) 0.0239(8) 0.184(6) Uani 1 1 d DG U . . .
H61 H 0.170957 0.716595 -0.023062 0.221 Uiso 1 1 calc R U . . .
C62 C 0.2906(11) 0.7037(4) 0.0728(11) 0.175(6) Uani 1 1 d G U . . .
H62 H 0.322221 0.728589 0.058575 0.209 Uiso 1 1 calc R U . . .
C63 C 0.3339(7) 0.6738(5) 0.1429(10) 0.187(6) Uani 1 1 d G U . . .
H63 H 0.394491 0.678559 0.175667 0.224 Uiso 1 1 calc R U . . .
O1S O 0.049(3) 0.5436(13) 0.048(3) 0.26(2) Uani 0.5 1 d . . P B 1
O2S O 0.079(4) 0.490(2) 0.010(4) 0.35(3) Uani 0.5 1 d . U P C 2



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.086(6) . ?
Re1 C3 2.090(6) . ?
Re1 C7 2.100(7) . ?
Re1 C2 2.106(6) . ?
Re1 C8 2.110(7) . ?
Re1 C5 2.111(7) . ?
Re1 C6 2.117(6) . ?
Re1 C4 2.127(6) . ?
Fe2 N2 2.168(5) . ?
Fe2 N2 2.168(5) 3_666 ?
Fe2 N14 2.209(5) 3_666 ?
Fe2 N14 2.209(5) . ?
Fe2 N13 2.255(6) 3_666 ?
Fe2 N13 2.255(6) . ?
Fe1 N1 2.035(6) . ?
Fe1 N3 2.039(6) 4_566 ?
Fe1 N12 2.109(9) . ?
Fe1 N9 2.121(8) . ?
Fe1 N10 2.126(5) . ?
Fe1 N11 2.127(6) . ?
N2 C2 1.138(8) . ?
N6 C6 1.144(9) . ?
N5 C5 1.143(9) . ?
N7 C7 1.147(10) . ?
N8 C8 1.153(9) . ?
N4 C4 1.133(8) . ?
N1 C1 1.149(8) . ?
N9 C13 1.334(11) . ?
N9 C9 1.350(10) . ?
N10 C20 1.338(8) . ?
N10 C24 1.348(8) . ?
N11 C31 1.294(11) . ?
N11 C35 1.316(10) . ?
N12 C42A 1.06(2) . ?
N12 C46A 1.413(14) . ?
N12 C42B 1.43(2) . ?
N12 C46B 1.436(16) . ?
N3 C3 1.144(8) . ?
N13 C57 1.319(10) . ?
N13 C53 1.343(10) . ?
N14 C64 1.337(9) . ?
N14 C68 1.345(9) . ?
C13 C12 1.464(15) . ?
C12 C11 1.417(18) . ?
C11 C10 1.389(14) . ?
C11 C14 1.540(12) . ?
C10 C9 1.355(13) . ?
C44 C45B 1.280(18) . ?
C44 C43B 1.349(17) . ?
C44 C43A 1.395(16) . ?
C44 C47 1.488(12) . ?
C44 C45A 1.590(17) . ?
C47 C48 1.366(12) . ?
C47 C52 1.386(11) . ?
C52 C51 1.375(14) . ?
C51 C50 1.376(14) . ?
C50 C49 1.379(13) . ?
C49 C48 1.382(13) . ?
C24 C23 1.362(11) . ?
C23 C22 1.382(11) . ?
C21 C20 1.382(10) . ?
C21 C22 1.388(12) . ?
C22 C25 1.492(14) . ?
C68 C67 1.371(10) . ?
C67 C66 1.379(10) . ?
C66 C65 1.382(10) . ?
C66 C69 1.490(11) . ?
C65 C64 1.382(10) . ?
C69 C70 1.353(15) . ?
C69 C74 1.393(13) . ?
C74 C73 1.379(14) . ?
C73 C72 1.360(19) . ?
C72 C71 1.36(2) . ?
C71 C70 1.420(17) . ?
C53 C54 1.350(12) . ?
C57 C56 1.342(13) . ?
C56 C55 1.386(18) . ?
C55 C54 1.376(16) . ?
C55 C58 1.551(13) . ?
C35 C34 1.378(11) . ?
C34 C33 1.335(13) . ?
C33 C32 1.349(14) . ?
C33 C36 1.493(11) . ?
C32 C31 1.387(12) . ?
C36 C37 1.346(19) . ?
C36 C41 1.36(2) . ?
C37 C38 1.450(15) . ?
C38 C39 1.31(2) . ?
C39 C40 1.31(2) . ?
C40 C41 1.384(14) . ?
C45A C46A 1.367(19) . ?
C42A C43A 1.41(2) . ?
C45B C46B 1.36(2) . ?
C42B C43B 1.39(2) . ?
C25 C26 1.338(13) . ?
C25 C30 1.452(15) . ?
C30 C29 1.441(15) . ?
C27 C26 1.382(13) . ?
C27 C28 1.410(19) . ?
C28 C29 1.423(15) . ?
C14 C15 1.39 . ?
C14 C19 1.39 . ?
C15 C16 1.39 . ?
C16 C17 1.39 . ?
C17 C18 1.39 . ?
C18 C19 1.39 . ?
C58 C59 1.39 . ?
C58 C63 1.39 . ?
C59 C60 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?

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
C1 Re1 C3 91.4(2) . . ?
C1 Re1 C7 145.6(3) . . ?
C3 Re1 C7 99.8(3) . . ?
C1 Re1 C2 97.4(2) . . ?
C3 Re1 C2 145.6(2) . . ?
C7 Re1 C2 91.5(3) . . ?
C1 Re1 C8 143.8(2) . . ?
C3 Re1 C8 75.8(2) . . ?
C7 Re1 C8 70.6(3) . . ?
C2 Re1 C8 77.6(2) . . ?
C1 Re1 C5 76.7(3) . . ?
C3 Re1 C5 69.9(2) . . ?
C7 Re1 C5 76.9(3) . . ?
C2 Re1 C5 144.5(2) . . ?
C8 Re1 C5 127.1(3) . . ?
C1 Re1 C6 70.6(2) . . ?
C3 Re1 C6 76.2(2) . . ?
C7 Re1 C6 143.7(3) . . ?
C2 Re1 C6 75.6(2) . . ?
C8 Re1 C6 73.4(3) . . ?
C5 Re1 C6 131.5(3) . . ?
C1 Re1 C4 75.4(2) . . ?
C3 Re1 C4 143.3(2) . . ?
C7 Re1 C4 76.3(3) . . ?
C2 Re1 C4 71.0(2) . . ?
C8 Re1 C4 133.1(3) . . ?
C5 Re1 C4 73.7(2) . . ?
C6 Re1 C4 127.9(2) . . ?
N2 Fe2 N2 180.00(19) . 3_666 ?
N2 Fe2 N14 90.4(2) . 3_666 ?
N2 Fe2 N14 89.6(2) 3_666 3_666 ?
N2 Fe2 N14 89.6(2) . . ?
N2 Fe2 N14 90.4(2) 3_666 . ?
N14 Fe2 N14 180.00(16) 3_666 . ?
N2 Fe2 N13 90.0(2) . 3_666 ?
N2 Fe2 N13 90.0(2) 3_666 3_666 ?
N14 Fe2 N13 90.7(2) 3_666 3_666 ?
N14 Fe2 N13 89.3(2) . 3_666 ?
N2 Fe2 N13 90.0(2) . . ?
N2 Fe2 N13 90.0(2) 3_666 . ?
N14 Fe2 N13 89.3(2) 3_666 . ?
N14 Fe2 N13 90.7(2) . . ?
N13 Fe2 N13 180.0(3) 3_666 . ?
N1 Fe1 N3 178.7(2) . 4_566 ?
N1 Fe1 N12 91.6(2) . . ?
N3 Fe1 N12 89.6(2) 4_566 . ?
N1 Fe1 N9 89.0(2) . . ?
N3 Fe1 N9 90.4(2) 4_566 . ?
N12 Fe1 N9 94.8(3) . . ?
N1 Fe1 N10 89.7(2) . . ?
N3 Fe1 N10 89.2(2) 4_566 . ?
N12 Fe1 N10 178.7(2) . . ?
N9 Fe1 N10 85.5(2) . . ?
N1 Fe1 N11 88.6(2) . . ?
N3 Fe1 N11 91.9(2) 4_566 . ?
N12 Fe1 N11 90.3(3) . . ?
N9 Fe1 N11 174.4(2) . . ?
N10 Fe1 N11 89.4(2) . . ?
C2 N2 Fe2 167.3(5) . . ?
C1 N1 Fe1 174.8(5) . . ?
C13 N9 C9 113.2(8) . . ?
C13 N9 Fe1 126.3(6) . . ?
C9 N9 Fe1 119.1(5) . . ?
C20 N10 C24 116.8(6) . . ?
C20 N10 Fe1 122.7(4) . . ?
C24 N10 Fe1 120.3(4) . . ?
C31 N11 C35 113.6(7) . . ?
C31 N11 Fe1 123.8(6) . . ?
C35 N11 Fe1 122.5(5) . . ?
C42A N12 C46A 127.3(12) . . ?
C42B N12 C46B 100.6(12) . . ?
C42A N12 Fe1 120.7(10) . . ?
C46A N12 Fe1 110.3(8) . . ?
C42B N12 Fe1 127.2(8) . . ?
C46B N12 Fe1 130.1(8) . . ?
C3 N3 Fe1 174.2(5) . 4_565 ?
C57 N13 C53 115.5(7) . . ?
C57 N13 Fe2 122.0(5) . . ?
C53 N13 Fe2 122.4(5) . . ?
C64 N14 C68 115.9(6) . . ?
C64 N14 Fe2 121.6(5) . . ?
C68 N14 Fe2 122.4(4) . . ?
N1 C1 Re1 176.8(5) . . ?
N5 C5 Re1 177.8(7) . . ?
N3 C3 Re1 176.4(5) . . ?
N7 C7 Re1 178.0(8) . . ?
N8 C8 Re1 177.9(6) . . ?
N2 C2 Re1 177.4(6) . . ?
N6 C6 Re1 178.5(7) . . ?
N4 C4 Re1 178.5(6) . . ?
N9 C13 C12 122.1(10) . . ?
C11 C12 C13 123.2(11) . . ?
C10 C11 C12 108.6(11) . . ?
C10 C11 C14 124.0(11) . . ?
C12 C11 C14 127.2(11) . . ?
C9 C10 C11 124.9(9) . . ?
N9 C9 C10 125.5(8) . . ?
C45B C44 C43B 124.4(13) . . ?
C45B C44 C47 117.8(10) . . ?
C43B C44 C47 115.4(10) . . ?
C43A C44 C47 133.0(10) . . ?
C43A C44 C45A 103.5(10) . . ?
C47 C44 C45A 123.1(8) . . ?
C48 C47 C52 118.9(9) . . ?
C48 C47 C44 121.6(7) . . ?
C52 C47 C44 119.5(8) . . ?
C51 C52 C47 120.3(10) . . ?
C52 C51 C50 120.1(9) . . ?
C49 C50 C51 120.2(9) . . ?
C50 C49 C48 118.9(9) . . ?
C47 C48 C49 121.6(8) . . ?
N10 C24 C23 123.0(6) . . ?
C24 C23 C22 120.9(7) . . ?
C20 C21 C22 120.2(7) . . ?
C23 C22 C21 116.2(8) . . ?
C23 C22 C25 121.8(8) . . ?
C21 C22 C25 122.1(8) . . ?
N10 C20 C21 122.9(6) . . ?
N14 C68 C67 124.0(6) . . ?
C68 C67 C66 119.6(7) . . ?
C67 C66 C65 117.2(7) . . ?
C67 C66 C69 122.6(7) . . ?
C65 C66 C69 120.2(7) . . ?
C66 C65 C64 119.7(7) . . ?
N14 C64 C65 123.5(6) . . ?
C70 C69 C74 118.6(9) . . ?
C70 C69 C66 120.9(9) . . ?
C74 C69 C66 120.6(9) . . ?
C73 C74 C69 120.0(11) . . ?
C72 C73 C74 121.0(11) . . ?
C71 C72 C73 120.0(11) . . ?
C72 C71 C70 119.2(14) . . ?
C69 C70 C71 120.9(12) . . ?
N13 C53 C54 124.4(8) . . ?
N13 C57 C56 123.8(9) . . ?
C57 C56 C55 120.7(10) . . ?
C54 C55 C56 116.0(10) . . ?
C54 C55 C58 121.6(12) . . ?
C56 C55 C58 119.6(12) . . ?
C53 C54 C55 119.4(10) . . ?
N11 C35 C34 125.0(8) . . ?
C33 C34 C35 120.9(8) . . ?
C34 C33 C32 114.8(8) . . ?
C34 C33 C36 122.4(8) . . ?
C32 C33 C36 122.7(9) . . ?
C33 C32 C31 121.0(10) . . ?
N11 C31 C32 124.6(9) . . ?
C37 C36 C41 117.6(10) . . ?
C37 C36 C33 118.8(12) . . ?
C41 C36 C33 123.5(12) . . ?
C36 C37 C38 118.6(14) . . ?
C39 C38 C37 122.2(15) . . ?
C38 C39 C40 117.3(11) . . ?
C39 C40 C41 123.5(17) . . ?
C36 C41 C40 120.3(16) . . ?
C46A C45A C44 123.8(11) . . ?
C45A C46A N12 114.1(11) . . ?
N12 C42A C43A 122.3(15) . . ?
C44 C43A C42A 127.5(13) . . ?
C44 C45B C46B 116.4(14) . . ?
C45B C46B N12 128.5(15) . . ?
C43B C42B N12 130.4(15) . . ?
C44 C43B C42B 112.2(15) . . ?
C26 C25 C30 117.0(12) . . ?
C26 C25 C22 123.2(10) . . ?
C30 C25 C22 115.6(11) . . ?
C29 C30 C25 117.7(13) . . ?
C26 C27 C28 117.0(12) . . ?
C25 C26 C27 123.5(11) . . ?
C27 C28 C29 120.9(13) . . ?
C28 C29 C30 118.1(14) . . ?
C15 C14 C19 120 . . ?
C15 C14 C11 124.3(8) . . ?
C19 C14 C11 115.4(8) . . ?
C14 C15 C16 120 . . ?
C17 C16 C15 120 . . ?
C16 C17 C18 120 . . ?
C19 C18 C17 120 . . ?
C18 C19 C14 120 . . ?
C59 C58 C63 120 . . ?
C59 C58 C55 115.2(11) . . ?
C63 C58 C55 124.0(10) . . ?
C58 C59 C60 120 . . ?
C59 C60 C61 120 . . ?
C62 C61 C60 120 . . ?
C63 C62 C61 120 . . ?
C62 C63 C58 120 . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_solv_140K
_database_code_depnum_ccdc_archive 'CCDC 2400181'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:08:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C149 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2862.58

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4680(3)
_cell_length_b                   28.4622(6)
_cell_length_c                   15.8613(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.668(8)
_cell_angle_gamma                90
_cell_volume                     6615.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    50574
_cell_measurement_theta_min      3.034
_cell_measurement_theta_max      25.35
_cell_measurement_wavelength     0.71075

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2884

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

_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

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

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_number            50574
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             12078
_reflns_number_gt                10318
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+26.2114P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12078
_refine_ls_number_parameters     844
_refine_ls_number_restraints     13
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.26560(2) 0.37532(2) 0.29344(2) 0.02036(7) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.0308(3) Uani 1 2 d S . P . .
Fe1 Fe 0.24585(5) 0.24708(3) 0.53286(5) 0.02422(18) Uani 1 1 d . . . . .
O2S O 0.0744(8) 0.5484(4) 0.0813(10) 0.084(4) Uani 0.5 1 d . . P . .
O1S O 0.180(3) 0.0510(18) 0.478(3) 0.35(2) Uani 0.5 1 d D U P . .
N2 N 0.4112(3) 0.44361(17) 0.4319(3) 0.0322(12) Uani 1 1 d . . . . .
N6 N 0.4540(3) 0.3145(2) 0.3467(4) 0.0370(13) Uani 1 1 d . . . . .
N5 N 0.0533(4) 0.3415(2) 0.2214(4) 0.0550(18) Uani 1 1 d . . . . .
N7 N 0.1611(4) 0.4668(2) 0.1858(4) 0.0525(16) Uani 1 1 d . . . . .
N8 N 0.3901(4) 0.41741(19) 0.1796(4) 0.0390(13) Uani 1 1 d . . . . .
N4 N 0.1672(4) 0.42214(19) 0.4274(4) 0.0376(13) Uani 1 1 d . . . . .
N1 N 0.2548(3) 0.29418(18) 0.4323(3) 0.0302(12) Uani 1 1 d . . . . .
N9 N 0.3893(3) 0.22721(17) 0.5526(3) 0.0316(12) Uani 1 1 d . . . . .
N10 N 0.3043(3) 0.29944(17) 0.6360(3) 0.0275(11) Uani 1 1 d . . . . .
N11 N 0.1110(3) 0.27528(18) 0.5206(3) 0.0312(12) Uani 1 1 d . . . . .
N12 N 0.1846(4) 0.1956(2) 0.4324(4) 0.0395(14) Uani 1 1 d . . . . .
N3 N 0.2398(3) 0.30135(17) 0.1315(3) 0.0276(11) Uani 1 1 d . . . . .
N13 N 0.4258(3) 0.54951(18) 0.3894(4) 0.0383(13) Uani 1 1 d . . . . .
N14 N 0.4067(3) 0.51563(17) 0.5751(4) 0.0350(13) Uani 1 1 d . . . . .
C1 C 0.2600(4) 0.3223(2) 0.3819(4) 0.0267(13) Uani 1 1 d . . . . .
C5 C 0.1274(4) 0.3544(2) 0.2463(4) 0.0331(15) Uani 1 1 d . . . . .
C3 C 0.2452(3) 0.3283(2) 0.1878(4) 0.0219(12) Uani 1 1 d . . . . .
C7 C 0.1986(4) 0.4346(2) 0.2216(4) 0.0354(15) Uani 1 1 d . . . . .
C8 C 0.3447(4) 0.4027(2) 0.2184(4) 0.0306(14) Uani 1 1 d . . . . .
C2 C 0.3596(4) 0.41877(19) 0.3850(4) 0.0253(13) Uani 1 1 d . . . . .
C6 C 0.3880(4) 0.3363(2) 0.3283(4) 0.0262(13) Uani 1 1 d . . . . .
C4 C 0.2011(4) 0.4059(2) 0.3791(4) 0.0266(13) Uani 1 1 d . . . . .
C13 C 0.4325(5) 0.1913(2) 0.6030(5) 0.0386(16) Uani 1 1 d . . . . .
H13 H 0.396542 0.16724 0.616568 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5274(5) 0.1871(2) 0.6370(5) 0.0437(18) Uani 1 1 d . . . . .
H12 H 0.554073 0.161257 0.67417 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5822(4) 0.2203(2) 0.6168(4) 0.0366(15) Uani 1 1 d . . . . .
C10 C 0.5382(4) 0.2564(2) 0.5609(5) 0.0408(16) Uani 1 1 d . . . . .
H10 H 0.572821 0.279652 0.543028 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4450(4) 0.2586(2) 0.5316(5) 0.0413(17) Uani 1 1 d . . . . .
H9 H 0.417239 0.283948 0.493639 0.05 Uiso 1 1 calc R U . . .
C14 C 0.6832(5) 0.2202(3) 0.6546(5) 0.0420(17) Uani 1 1 d . . . . .
C19 C 0.7325(5) 0.1792(3) 0.6624(6) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.702205 0.149965 0.646204 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8276(6) 0.1813(3) 0.6943(6) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.8618 0.153222 0.697452 0.081 Uiso 1 1 calc R U . . .
C17 C 0.8722(6) 0.2222(4) 0.7207(6) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.936967 0.222446 0.743561 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8248(5) 0.2633(3) 0.7149(6) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.855952 0.292097 0.733872 0.08 Uiso 1 1 calc R U . . .
C15 C 0.7300(5) 0.2620(3) 0.6807(5) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.696596 0.290507 0.675095 0.068 Uiso 1 1 calc R U . . .
C42 C 0.2102(6) 0.1896(3) 0.3644(5) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.260026 0.207905 0.360244 0.07 Uiso 1 1 calc R U . . .
C43 C 0.1708(6) 0.1585(3) 0.2965(6) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.195306 0.155806 0.248908 0.084 Uiso 1 1 calc R U . . .
C44 C 0.0982(4) 0.1317(2) 0.2955(4) 0.0400(16) Uani 1 1 d . . . . .
C45 C 0.0640(7) 0.1412(4) 0.3656(6) 0.082(3) Uani 1 1 d . . . . .
H45 H 0.009966 0.126092 0.367575 0.098 Uiso 1 1 calc R U . . .
C46 C 0.1087(7) 0.1727(4) 0.4320(6) 0.083(3) Uani 1 1 d . . . . .
H46 H 0.084648 0.17825 0.479183 0.1 Uiso 1 1 calc R U . . .
C47 C 0.0536(4) 0.0974(2) 0.2244(5) 0.0383(16) Uani 1 1 d . . . . .
C52 C -0.0091(5) 0.0648(3) 0.2356(5) 0.0500(19) Uani 1 1 d . . . . .
H52 H -0.02305 0.064473 0.289694 0.06 Uiso 1 1 calc R U . . .
C51 C -0.0513(5) 0.0329(3) 0.1693(6) 0.054(2) Uani 1 1 d . . . . .
H51 H -0.094417 0.011146 0.17761 0.065 Uiso 1 1 calc R U . . .
C50 C -0.0306(5) 0.0331(3) 0.0921(5) 0.0506(19) Uani 1 1 d . . . . .
H50 H -0.058988 0.011075 0.046638 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0308(5) 0.0646(3) 0.0792(5) 0.0486(18) Uani 1 1 d . . . . .
H49 H 0.044693 0.064601 0.024995 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0723(5) 0.0964(3) 0.1451(5) 0.0436(17) Uani 1 1 d . . . . .
H48 H 0.114823 0.118169 0.135776 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3591(4) 0.2857(2) 0.7168(4) 0.0302(14) Uani 1 1 d . . . . .
H24 H 0.367265 0.253031 0.728682 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4038(4) 0.3168(2) 0.7828(4) 0.0357(15) Uani 1 1 d . . . . .
H23 H 0.440518 0.305261 0.839044 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3392(4) 0.3793(2) 0.6846(4) 0.0358(14) Uani 1 1 d . . . . .
H21 H 0.330625 0.411841 0.671232 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3956(4) 0.3646(2) 0.7681(4) 0.0341(15) Uani 1 1 d . . . . .
C20 C 0.2959(4) 0.3462(2) 0.6218(4) 0.0330(14) Uani 1 1 d . . . . .
H20 H 0.258119 0.356879 0.565301 0.04 Uiso 1 1 calc R U . . .
C25 C 0.4481(5) 0.3987(2) 0.8360(4) 0.0427(17) Uani 1 1 d . . . . .
C30 C 0.4698(8) 0.3885(3) 0.9259(6) 0.095(4) Uani 1 1 d . . . . .
H30 H 0.447365 0.360441 0.943955 0.114 Uiso 1 1 calc R U . . .
C29 C 0.5233(11) 0.4185(4) 0.9892(6) 0.134(6) Uani 1 1 d . . . . .
H29 H 0.538477 0.411086 1.050592 0.161 Uiso 1 1 calc R U . . .
C28 C 0.5549(8) 0.4594(3) 0.9627(6) 0.099(4) Uani 1 1 d . . . . .
H28 H 0.592276 0.480087 1.006302 0.119 Uiso 1 1 calc R U . . .
C27 C 0.5332(6) 0.4705(3) 0.8748(5) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.554646 0.498868 0.85695 0.07 Uiso 1 1 calc R U . . .
C26 C 0.4796(5) 0.4401(2) 0.8119(5) 0.0445(17) Uani 1 1 d . . . . .
H26 H 0.464126 0.447871 0.750667 0.053 Uiso 1 1 calc R U . . .
C68 C 0.4355(4) 0.5355(2) 0.6556(4) 0.0385(16) Uani 1 1 d . . . . .
H68 H 0.498367 0.543146 0.680045 0.046 Uiso 1 1 calc R U . . .
C67 C 0.3794(4) 0.5454(2) 0.7049(4) 0.0411(16) Uani 1 1 d . . . . .
H67 H 0.40369 0.560221 0.761292 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2869(4) 0.5339(2) 0.6730(5) 0.0415(17) Uani 1 1 d . . . . .
C65 C 0.2583(5) 0.5126(2) 0.5892(5) 0.051(2) Uani 1 1 d . . . . .
H65 H 0.196313 0.503518 0.563764 0.061 Uiso 1 1 calc R U . . .
C64 C 0.3176(4) 0.5047(2) 0.5436(5) 0.0491(19) Uani 1 1 d . . . . .
H64 H 0.294861 0.490656 0.486329 0.059 Uiso 1 1 calc R U . . .
C69 C 0.2227(5) 0.5440(3) 0.7219(5) 0.0490(19) Uani 1 1 d . . . . .
C74 C 0.1341(5) 0.5588(3) 0.6774(6) 0.054(2) Uani 1 1 d . . . . .
H74 H 0.115462 0.563522 0.614797 0.065 Uiso 1 1 calc R U . . .
C73 C 0.0733(6) 0.5667(3) 0.7225(7) 0.064(2) Uani 1 1 d . . . . .
H73 H 0.013324 0.577319 0.691447 0.077 Uiso 1 1 calc R U . . .
C72 C 0.0987(7) 0.5595(4) 0.8108(9) 0.086(3) Uani 1 1 d . . . . .
H72 H 0.056024 0.564113 0.841823 0.103 Uiso 1 1 calc R U . . .
C71 C 0.1872(8) 0.5453(5) 0.8567(8) 0.110(4) Uani 1 1 d . . . . .
H71 H 0.205481 0.54119 0.919395 0.131 Uiso 1 1 calc R U . . .
C70 C 0.2490(6) 0.5372(4) 0.8112(6) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.309273 0.526991 0.842423 0.098 Uiso 1 1 calc R U . . .
C53 C 0.3526(5) 0.5378(3) 0.3194(5) 0.052(2) Uani 1 1 d . . . . .
H53 H 0.327644 0.50721 0.318308 0.063 Uiso 1 1 calc R U . . .
C57 C 0.4575(4) 0.5930(2) 0.3858(5) 0.0389(16) Uani 1 1 d . . . . .
H57 H 0.509846 0.602763 0.432817 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4190(5) 0.6243(3) 0.3185(5) 0.0464(17) Uani 1 1 d . . . . .
H56 H 0.444456 0.654846 0.321204 0.056 Uiso 1 1 calc R U . . .
C55 C 0.3444(5) 0.6125(3) 0.2471(5) 0.0482(19) Uani 1 1 d . . . . .
C54 C 0.3118(5) 0.5676(3) 0.2493(5) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.260634 0.556973 0.20187 0.065 Uiso 1 1 calc R U . . .
C59 C 0.2151(8) 0.6392(4) 0.1172(7) 0.091(3) Uani 1 1 d . . . . .
H59 H 0.180206 0.613575 0.126977 0.109 Uiso 1 1 calc R U . . .
C58 C 0.3032(6) 0.6452(3) 0.1724(5) 0.060(2) Uani 1 1 d . . . . .
C63 C 0.3528(7) 0.6839(3) 0.1581(6) 0.071(3) Uani 1 1 d . . . . .
H63 H 0.413377 0.68885 0.19637 0.085 Uiso 1 1 calc R U . . .
C62 C 0.3154(9) 0.7148(4) 0.0896(7) 0.093(4) Uani 1 1 d . . . . .
H62 H 0.349839 0.740933 0.080934 0.112 Uiso 1 1 calc R U . . .
C61 C 0.2272(10) 0.7078(4) 0.0333(7) 0.100(4) Uani 1 1 d . . . . .
H61 H 0.201608 0.728827 -0.014759 0.12 Uiso 1 1 calc R U . . .
C60 C 0.1759(9) 0.6702(5) 0.0468(7) 0.110(4) Uani 1 1 d . . . . .
H60 H 0.115121 0.6656 0.008777 0.133 Uiso 1 1 calc R U . . .
C35 C 0.0616(4) 0.2992(3) 0.4479(4) 0.0411(16) Uani 1 1 d . . . . .
H35 H 0.087006 0.30344 0.401238 0.049 Uiso 1 1 calc R U . . .
C34 C -0.0233(4) 0.3179(2) 0.4371(4) 0.0385(16) Uani 1 1 d . . . . .
H34 H -0.054384 0.334556 0.384183 0.046 Uiso 1 1 calc R U . . .
C33 C -0.0630(4) 0.3125(2) 0.5016(4) 0.0330(14) Uani 1 1 d . . . . .
C32 C -0.0125(5) 0.2894(3) 0.5774(5) 0.0494(19) Uani 1 1 d . . . . .
H32 H -0.035943 0.285889 0.625603 0.059 Uiso 1 1 calc R U . . .
C31 C 0.0718(5) 0.2712(3) 0.5837(5) 0.0470(19) Uani 1 1 d . . . . .
H31 H 0.103993 0.254636 0.636463 0.056 Uiso 1 1 calc R U . . .
C36 C -0.1551(4) 0.3321(2) 0.4920(4) 0.0356(15) Uani 1 1 d . . . . .
C37 C -0.2253(5) 0.3270(3) 0.4127(5) 0.0507(19) Uani 1 1 d . . . . .
H37 H -0.213615 0.312799 0.363221 0.061 Uiso 1 1 calc R U . . .
C38 C -0.3128(5) 0.3424(3) 0.4048(6) 0.058(2) Uani 1 1 d . . . . .
H38 H -0.361268 0.33698 0.351102 0.07 Uiso 1 1 calc R U . . .
C39 C -0.3294(5) 0.3650(2) 0.4728(5) 0.0485(19) Uani 1 1 d . . . . .
H39 H -0.389265 0.375873 0.466565 0.058 Uiso 1 1 calc R U . . .
C40 C -0.2602(5) 0.3724(3) 0.5505(5) 0.0539(19) Uani 1 1 d . . . . .
H40 H -0.271627 0.388762 0.59806 0.065 Uiso 1 1 calc R U . . .
C41 C -0.1733(5) 0.3559(3) 0.5600(5) 0.0496(19) Uani 1 1 d . . . . .
H41 H -0.125535 0.361046 0.614286 0.06 Uiso 1 1 calc R U . . .
C1S C 0.269(3) 0.0524(18) 0.479(3) 0.23(2) Uani 0.5 1 d D U P . .



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.080(6) . ?
Re1 C3 2.089(6) . ?
Re1 C2 2.098(6) . ?
Re1 C6 2.110(6) . ?
Re1 C8 2.111(7) . ?
Re1 C5 2.112(6) . ?
Re1 C7 2.113(7) . ?
Re1 C4 2.113(6) . ?
Fe2 N2 2.163(5) 3_666 ?
Fe2 N2 2.163(5) . ?
Fe2 N14 2.190(6) 3_666 ?
Fe2 N14 2.190(6) . ?
Fe2 N13 2.256(5) 3_666 ?
Fe2 N13 2.256(5) . ?
Fe1 N3 2.109(5) 4_566 ?
Fe1 N1 2.122(5) . ?
Fe1 N12 2.149(6) . ?
Fe1 N10 2.184(5) . ?
Fe1 N11 2.185(5) . ?
Fe1 N9 2.213(5) . ?
O1S C1S 1.36(2) . ?
N2 C2 1.145(7) . ?
N6 C6 1.150(7) . ?
N5 C5 1.147(8) . ?
N7 C7 1.135(8) . ?
N8 C8 1.149(8) . ?
N4 C4 1.155(7) . ?
N1 C1 1.153(7) . ?
N9 C13 1.337(8) . ?
N9 C9 1.353(8) . ?
N10 C24 1.348(7) . ?
N10 C20 1.348(7) . ?
N11 C31 1.332(8) . ?
N11 C35 1.346(8) . ?
N12 C42 1.273(9) . ?
N12 C46 1.341(10) . ?
N3 C3 1.159(7) . ?
N13 C57 1.338(8) . ?
N13 C53 1.350(8) . ?
N14 C68 1.336(8) . ?
N14 C64 1.345(8) . ?
C13 C12 1.398(9) . ?
C13 H13 0.95 . ?
C12 C11 1.373(9) . ?
C12 H12 0.95 . ?
C11 C10 1.386(9) . ?
C11 C14 1.484(9) . ?
C10 C9 1.368(9) . ?
C10 H10 0.95 . ?
C9 H9 0.95 . ?
C14 C19 1.378(9) . ?
C14 C15 1.385(11) . ?
C19 C18 1.395(11) . ?
C19 H19 0.95 . ?
C18 C17 1.350(13) . ?
C18 H18 0.95 . ?
C17 C16 1.368(12) . ?
C17 H17 0.95 . ?
C16 C15 1.392(10) . ?
C16 H16 0.95 . ?
C15 H15 0.95 . ?
C42 C43 1.376(10) . ?
C42 H42 0.95 . ?
C43 C44 1.354(10) . ?
C43 H43 0.95 . ?
C44 C45 1.402(11) . ?
C44 C47 1.484(9) . ?
C45 C46 1.387(12) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 C48 1.376(9) . ?
C47 C52 1.394(9) . ?
C52 C51 1.384(10) . ?
C52 H52 0.95 . ?
C51 C50 1.363(11) . ?
C51 H51 0.95 . ?
C50 C49 1.368(10) . ?
C50 H50 0.95 . ?
C49 C48 1.376(10) . ?
C49 H49 0.95 . ?
C48 H48 0.95 . ?
C24 C23 1.376(8) . ?
C24 H24 0.95 . ?
C23 C22 1.379(8) . ?
C23 H23 0.95 . ?
C21 C20 1.380(9) . ?
C21 C22 1.396(8) . ?
C21 H21 0.95 . ?
C22 C25 1.482(9) . ?
C20 H20 0.95 . ?
C25 C26 1.375(9) . ?
C25 C30 1.387(10) . ?
C30 C29 1.375(12) . ?
C30 H30 0.95 . ?
C29 C28 1.379(13) . ?
C29 H29 0.95 . ?
C28 C27 1.364(12) . ?
C28 H28 0.95 . ?
C27 C26 1.379(10) . ?
C27 H27 0.95 . ?
C26 H26 0.95 . ?
C68 C67 1.371(9) . ?
C68 H68 0.95 . ?
C67 C66 1.395(9) . ?
C67 H67 0.95 . ?
C66 C65 1.397(10) . ?
C66 C69 1.471(10) . ?
C65 C64 1.356(10) . ?
C65 H65 0.95 . ?
C64 H64 0.95 . ?
C69 C70 1.357(11) . ?
C69 C74 1.391(10) . ?
C74 C73 1.371(11) . ?
C74 H74 0.95 . ?
C73 C72 1.343(13) . ?
C73 H73 0.95 . ?
C72 C71 1.389(14) . ?
C72 H72 0.95 . ?
C71 C70 1.390(13) . ?
C71 H71 0.95 . ?
C70 H70 0.95 . ?
C53 C54 1.380(10) . ?
C53 H53 0.95 . ?
C57 C56 1.372(9) . ?
C57 H57 0.95 . ?
C56 C55 1.375(10) . ?
C56 H56 0.95 . ?
C55 C54 1.378(10) . ?
C55 C58 1.482(10) . ?
C54 H54 0.95 . ?
C59 C58 1.374(13) . ?
C59 C60 1.400(13) . ?
C59 H59 0.95 . ?
C58 C63 1.401(12) . ?
C63 C62 1.373(12) . ?
C63 H63 0.95 . ?
C62 C61 1.385(16) . ?
C62 H62 0.95 . ?
C61 C60 1.388(17) . ?
C61 H61 0.95 . ?
C60 H60 0.95 . ?
C35 C34 1.376(9) . ?
C35 H35 0.95 . ?
C34 C33 1.360(9) . ?
C34 H34 0.95 . ?
C33 C32 1.374(9) . ?
C33 C36 1.492(8) . ?
C32 C31 1.376(9) . ?
C32 H32 0.95 . ?
C31 H31 0.95 . ?
C36 C41 1.376(10) . ?
C36 C37 1.381(9) . ?
C37 C38 1.390(10) . ?
C37 H37 0.95 . ?
C38 C39 1.350(11) . ?
C38 H38 0.95 . ?
C39 C40 1.366(10) . ?
C39 H39 0.95 . ?
C40 C41 1.386(10) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?

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
C1 Re1 C3 92.7(2) . . ?
C1 Re1 C2 97.5(2) . . ?
C3 Re1 C2 145.8(2) . . ?
C1 Re1 C6 70.7(2) . . ?
C3 Re1 C6 76.4(2) . . ?
C2 Re1 C6 76.4(2) . . ?
C1 Re1 C8 143.6(2) . . ?
C3 Re1 C8 75.6(2) . . ?
C2 Re1 C8 76.9(2) . . ?
C6 Re1 C8 73.0(2) . . ?
C1 Re1 C5 77.2(2) . . ?
C3 Re1 C5 70.1(2) . . ?
C2 Re1 C5 144.1(2) . . ?
C6 Re1 C5 131.7(2) . . ?
C8 Re1 C5 127.5(2) . . ?
C1 Re1 C7 145.4(2) . . ?
C3 Re1 C7 99.0(2) . . ?
C2 Re1 C7 90.8(2) . . ?
C6 Re1 C7 143.7(2) . . ?
C8 Re1 C7 71.0(2) . . ?
C5 Re1 C7 76.6(3) . . ?
C1 Re1 C4 74.6(2) . . ?
C3 Re1 C4 143.0(2) . . ?
C2 Re1 C4 71.2(2) . . ?
C6 Re1 C4 128.1(2) . . ?
C8 Re1 C4 133.6(2) . . ?
C5 Re1 C4 73.2(2) . . ?
C7 Re1 C4 76.6(2) . . ?
N2 Fe2 N2 180 3_666 . ?
N2 Fe2 N14 89.93(19) 3_666 3_666 ?
N2 Fe2 N14 90.07(19) . 3_666 ?
N2 Fe2 N14 90.07(19) 3_666 . ?
N2 Fe2 N14 89.93(19) . . ?
N14 Fe2 N14 180 3_666 . ?
N2 Fe2 N13 89.52(19) 3_666 3_666 ?
N2 Fe2 N13 90.48(19) . 3_666 ?
N14 Fe2 N13 92.1(2) 3_666 3_666 ?
N14 Fe2 N13 87.9(2) . 3_666 ?
N2 Fe2 N13 90.48(19) 3_666 . ?
N2 Fe2 N13 89.52(19) . . ?
N14 Fe2 N13 87.9(2) 3_666 . ?
N14 Fe2 N13 92.1(2) . . ?
N13 Fe2 N13 180.0(3) 3_666 . ?
N3 Fe1 N1 178.04(19) 4_566 . ?
N3 Fe1 N12 89.50(19) 4_566 . ?
N1 Fe1 N12 89.55(19) . . ?
N3 Fe1 N10 89.79(18) 4_566 . ?
N1 Fe1 N10 91.21(19) . . ?
N12 Fe1 N10 178.3(2) . . ?
N3 Fe1 N11 92.21(18) 4_566 . ?
N1 Fe1 N11 89.50(18) . . ?
N12 Fe1 N11 90.2(2) . . ?
N10 Fe1 N11 88.32(19) . . ?
N3 Fe1 N9 90.49(18) 4_566 . ?
N1 Fe1 N9 87.92(18) . . ?
N12 Fe1 N9 96.6(2) . . ?
N10 Fe1 N9 84.99(18) . . ?
N11 Fe1 N9 172.8(2) . . ?
C2 N2 Fe2 169.1(5) . . ?
C1 N1 Fe1 175.1(5) . . ?
C13 N9 C9 114.6(5) . . ?
C13 N9 Fe1 124.5(4) . . ?
C9 N9 Fe1 119.0(4) . . ?
C24 N10 C20 116.3(5) . . ?
C24 N10 Fe1 119.9(4) . . ?
C20 N10 Fe1 123.6(4) . . ?
C31 N11 C35 114.8(5) . . ?
C31 N11 Fe1 123.5(4) . . ?
C35 N11 Fe1 121.7(4) . . ?
C42 N12 C46 116.1(7) . . ?
C42 N12 Fe1 122.5(5) . . ?
C46 N12 Fe1 120.8(5) . . ?
C3 N3 Fe1 173.7(4) . 4_565 ?
C57 N13 C53 114.5(6) . . ?
C57 N13 Fe2 120.6(4) . . ?
C53 N13 Fe2 124.7(5) . . ?
C68 N14 C64 116.2(6) . . ?
C68 N14 Fe2 122.0(4) . . ?
C64 N14 Fe2 121.8(5) . . ?
N1 C1 Re1 177.3(5) . . ?
N5 C5 Re1 177.7(7) . . ?
N3 C3 Re1 175.5(5) . . ?
N7 C7 Re1 177.1(6) . . ?
N8 C8 Re1 178.0(6) . . ?
N2 C2 Re1 177.0(5) . . ?
N6 C6 Re1 179.0(6) . . ?
N4 C4 Re1 178.6(5) . . ?
N9 C13 C12 124.0(6) . . ?
N9 C13 H13 118 . . ?
C12 C13 H13 118 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C11 C10 116.5(6) . . ?
C12 C11 C14 123.7(6) . . ?
C10 C11 C14 119.8(6) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
N9 C9 C10 124.8(6) . . ?
N9 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
C19 C14 C15 118.6(7) . . ?
C19 C14 C11 121.2(7) . . ?
C15 C14 C11 120.2(6) . . ?
C14 C19 C18 119.1(8) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C17 C16 120.5(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C16 C15 118.7(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C14 C15 C16 121.6(8) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N12 C42 C43 124.7(7) . . ?
N12 C42 H42 117.6 . . ?
C43 C42 H42 117.6 . . ?
C44 C43 C42 121.9(7) . . ?
C44 C43 H43 119 . . ?
C42 C43 H43 119 . . ?
C43 C44 C45 113.8(7) . . ?
C43 C44 C47 124.1(7) . . ?
C45 C44 C47 121.9(6) . . ?
C46 C45 C44 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
N12 C46 C45 122.7(8) . . ?
N12 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C52 117.4(7) . . ?
C48 C47 C44 121.8(6) . . ?
C52 C47 C44 120.9(6) . . ?
C51 C52 C47 121.2(7) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C50 C51 C52 119.4(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C50 C49 120.7(7) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C49 C48 119.6(7) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C47 C48 C49 121.7(7) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
N10 C24 C23 123.1(5) . . ?
N10 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C20 C21 C22 119.5(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 116.8(6) . . ?
C23 C22 C25 121.5(6) . . ?
C21 C22 C25 121.6(6) . . ?
N10 C20 C21 123.7(6) . . ?
N10 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C26 C25 C30 118.3(7) . . ?
C26 C25 C22 121.3(6) . . ?
C30 C25 C22 120.4(6) . . ?
C29 C30 C25 120.8(8) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C27 C28 C29 120.7(8) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C27 C26 119.2(8) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C25 C26 C27 121.5(7) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
N14 C68 C67 123.7(6) . . ?
N14 C68 H68 118.1 . . ?
C67 C68 H68 118.1 . . ?
C68 C67 C66 120.4(6) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C66 C65 115.0(7) . . ?
C67 C66 C69 123.3(7) . . ?
C65 C66 C69 121.6(6) . . ?
C64 C65 C66 121.2(6) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 H65 119.4 . . ?
N14 C64 C65 123.4(7) . . ?
N14 C64 H64 118.3 . . ?
C65 C64 H64 118.3 . . ?
C70 C69 C74 119.4(8) . . ?
C70 C69 C66 119.7(7) . . ?
C74 C69 C66 120.9(7) . . ?
C73 C74 C69 120.9(8) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?
C72 C73 C74 120.0(9) . . ?
C72 C73 H73 120 . . ?
C74 C73 H73 120 . . ?
C73 C72 C71 120.1(10) . . ?
C73 C72 H72 120 . . ?
C71 C72 H72 120 . . ?
C72 C71 C70 120.2(10) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C69 C70 C71 119.5(9) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
N13 C53 C54 123.9(7) . . ?
N13 C53 H53 118 . . ?
C54 C53 H53 118 . . ?
N13 C57 C56 124.0(7) . . ?
N13 C57 H57 118 . . ?
C56 C57 H57 118 . . ?
C57 C56 C55 121.5(7) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C55 C54 115.0(7) . . ?
C56 C55 C58 122.5(7) . . ?
C54 C55 C58 122.5(7) . . ?
C55 C54 C53 120.9(7) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C58 C59 C60 121.2(12) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C58 C63 118.5(8) . . ?
C59 C58 C55 121.0(9) . . ?
C63 C58 C55 120.5(8) . . ?
C62 C63 C58 121.2(10) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
C63 C62 C61 119.8(12) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C61 C60 120.3(10) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C60 C59 119.1(12) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
N11 C35 C34 124.0(6) . . ?
N11 C35 H35 118 . . ?
C34 C35 H35 118 . . ?
C33 C34 C35 120.4(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 C36 121.9(6) . . ?
C32 C33 C36 121.6(6) . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N11 C31 C32 124.1(6) . . ?
N11 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C41 C36 C37 117.8(6) . . ?
C41 C36 C33 122.2(6) . . ?
C37 C36 C33 120.0(6) . . ?
C36 C37 C38 120.5(7) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.0(7) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120 . . ?
C41 C40 H40 120 . . ?
C36 C41 C40 121.1(7) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N9 C13 C12 3.9(10) . . . . ?
Fe1 N9 C13 C12 -159.9(5) . . . . ?
N9 C13 C12 C11 -2.1(11) . . . . ?
C13 C12 C11 C10 -1.2(10) . . . . ?
C13 C12 C11 C14 175.9(7) . . . . ?
C12 C11 C10 C9 2.3(11) . . . . ?
C14 C11 C10 C9 -174.9(7) . . . . ?
C13 N9 C9 C10 -2.7(10) . . . . ?
Fe1 N9 C9 C10 162.1(6) . . . . ?
C11 C10 C9 N9 -0.4(12) . . . . ?
C12 C11 C14 C19 42.5(10) . . . . ?
C10 C11 C14 C19 -140.5(7) . . . . ?
C12 C11 C14 C15 -139.2(8) . . . . ?
C10 C11 C14 C15 37.8(10) . . . . ?
C15 C14 C19 C18 -1.4(11) . . . . ?
C11 C14 C19 C18 176.9(7) . . . . ?
C14 C19 C18 C17 2.5(13) . . . . ?
C19 C18 C17 C16 -1.5(14) . . . . ?
C18 C17 C16 C15 -0.4(13) . . . . ?
C19 C14 C15 C16 -0.5(12) . . . . ?
C11 C14 C15 C16 -178.9(7) . . . . ?
C17 C16 C15 C14 1.5(13) . . . . ?
C46 N12 C42 C43 -6.3(14) . . . . ?
Fe1 N12 C42 C43 -177.2(8) . . . . ?
N12 C42 C43 C44 1.5(16) . . . . ?
C42 C43 C44 C45 4.5(14) . . . . ?
C42 C43 C44 C47 -179.6(8) . . . . ?
C43 C44 C45 C46 -5.4(14) . . . . ?
C47 C44 C45 C46 178.5(9) . . . . ?
C42 N12 C46 C45 5.0(15) . . . . ?
Fe1 N12 C46 C45 176.2(8) . . . . ?
C44 C45 C46 N12 0.8(17) . . . . ?
C43 C44 C47 C48 -12.2(11) . . . . ?
C45 C44 C47 C48 163.5(8) . . . . ?
C43 C44 C47 C52 167.7(8) . . . . ?
C45 C44 C47 C52 -16.6(11) . . . . ?
C48 C47 C52 C51 -0.5(11) . . . . ?
C44 C47 C52 C51 179.6(7) . . . . ?
C47 C52 C51 C50 0.7(12) . . . . ?
C52 C51 C50 C49 -0.6(12) . . . . ?
C51 C50 C49 C48 0.3(11) . . . . ?
C52 C47 C48 C49 0.1(11) . . . . ?
C44 C47 C48 C49 -179.9(7) . . . . ?
C50 C49 C48 C47 -0.1(11) . . . . ?
C20 N10 C24 C23 1.0(9) . . . . ?
Fe1 N10 C24 C23 175.0(5) . . . . ?
N10 C24 C23 C22 -1.4(10) . . . . ?
C24 C23 C22 C21 1.2(10) . . . . ?
C24 C23 C22 C25 -175.7(6) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
C20 C21 C22 C25 176.2(6) . . . . ?
C24 N10 C20 C21 -0.5(9) . . . . ?
Fe1 N10 C20 C21 -174.3(5) . . . . ?
C22 C21 C20 N10 0.4(10) . . . . ?
C23 C22 C25 C26 145.4(7) . . . . ?
C21 C22 C25 C26 -31.4(11) . . . . ?
C23 C22 C25 C30 -31.9(12) . . . . ?
C21 C22 C25 C30 151.3(9) . . . . ?
C26 C25 C30 C29 -1.6(17) . . . . ?
C22 C25 C30 C29 175.8(11) . . . . ?
C25 C30 C29 C28 1(2) . . . . ?
C30 C29 C28 C27 0(2) . . . . ?
C29 C28 C27 C26 -0.6(18) . . . . ?
C30 C25 C26 C27 1.4(13) . . . . ?
C22 C25 C26 C27 -175.9(7) . . . . ?
C28 C27 C26 C25 -0.4(14) . . . . ?
C64 N14 C68 C67 -1.0(10) . . . . ?
Fe2 N14 C68 C67 -179.4(5) . . . . ?
N14 C68 C67 C66 1.4(11) . . . . ?
C68 C67 C66 C65 -0.5(10) . . . . ?
C68 C67 C66 C69 -179.3(7) . . . . ?
C67 C66 C65 C64 -0.8(11) . . . . ?
C69 C66 C65 C64 178.1(7) . . . . ?
C68 N14 C64 C65 -0.3(11) . . . . ?
Fe2 N14 C64 C65 178.1(6) . . . . ?
C66 C65 C64 N14 1.2(12) . . . . ?
C67 C66 C69 C70 -40.9(12) . . . . ?
C65 C66 C69 C70 140.3(9) . . . . ?
C67 C66 C69 C74 141.4(8) . . . . ?
C65 C66 C69 C74 -37.4(11) . . . . ?
C70 C69 C74 C73 0.1(12) . . . . ?
C66 C69 C74 C73 177.9(7) . . . . ?
C69 C74 C73 C72 -1.0(13) . . . . ?
C74 C73 C72 C71 1.9(16) . . . . ?
C73 C72 C71 C70 -1.9(19) . . . . ?
C74 C69 C70 C71 -0.2(15) . . . . ?
C66 C69 C70 C71 -178.0(10) . . . . ?
C72 C71 C70 C69 1.1(19) . . . . ?
C57 N13 C53 C54 -0.5(11) . . . . ?
Fe2 N13 C53 C54 -175.4(6) . . . . ?
C53 N13 C57 C56 1.4(10) . . . . ?
Fe2 N13 C57 C56 176.6(5) . . . . ?
N13 C57 C56 C55 -1.5(11) . . . . ?
C57 C56 C55 C54 0.5(11) . . . . ?
C57 C56 C55 C58 -178.3(7) . . . . ?
C56 C55 C54 C53 0.4(11) . . . . ?
C58 C55 C54 C53 179.2(7) . . . . ?
N13 C53 C54 C55 -0.4(13) . . . . ?
C60 C59 C58 C63 1.4(15) . . . . ?
C60 C59 C58 C55 179.8(9) . . . . ?
C56 C55 C58 C59 -159.7(9) . . . . ?
C54 C55 C58 C59 21.6(13) . . . . ?
C56 C55 C58 C63 18.6(12) . . . . ?
C54 C55 C58 C63 -160.1(8) . . . . ?
C59 C58 C63 C62 -1.1(14) . . . . ?
C55 C58 C63 C62 -179.5(8) . . . . ?
C58 C63 C62 C61 -0.2(15) . . . . ?
C63 C62 C61 C60 1.2(17) . . . . ?
C62 C61 C60 C59 -0.9(18) . . . . ?
C58 C59 C60 C61 -0.5(18) . . . . ?
C31 N11 C35 C34 -0.8(10) . . . . ?
Fe1 N11 C35 C34 -179.6(5) . . . . ?
N11 C35 C34 C33 -0.4(11) . . . . ?
C35 C34 C33 C32 2.2(10) . . . . ?
C35 C34 C33 C36 -179.7(6) . . . . ?
C34 C33 C32 C31 -2.7(11) . . . . ?
C36 C33 C32 C31 179.1(7) . . . . ?
C35 N11 C31 C32 0.2(11) . . . . ?
Fe1 N11 C31 C32 179.0(6) . . . . ?
C33 C32 C31 N11 1.7(13) . . . . ?
C34 C33 C36 C41 -135.0(7) . . . . ?
C32 C33 C36 C41 43.0(10) . . . . ?
C34 C33 C36 C37 44.4(10) . . . . ?
C32 C33 C36 C37 -137.6(8) . . . . ?
C41 C36 C37 C38 -4.7(11) . . . . ?
C33 C36 C37 C38 175.9(7) . . . . ?
C36 C37 C38 C39 3.8(13) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C38 C39 C40 C41 -1.1(12) . . . . ?
C37 C36 C41 C40 2.8(11) . . . . ?
C33 C36 C41 C40 -177.9(7) . . . . ?
C39 C40 C41 C36 0.1(12) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_182K_down
_database_code_depnum_ccdc_archive 'CCDC 2400184'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:00:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2871(6)
_cell_length_b                   28.5177(12)
_cell_length_c                   15.8503(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.2210(10)
_cell_angle_gamma                90
_cell_volume                     6600.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    182(2)
_cell_measurement_reflns_used    78297
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.732
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      182(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_number            78297
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             13957
_reflns_number_gt                11874
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+18.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13957
_refine_ls_number_parameters     931
_refine_ls_number_restraints     77
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.27079(2) 0.37512(2) 0.29674(2) 0.02023(4) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.03724(18) Uani 1 2 d S . P . .
Fe1 Fe 0.25454(4) 0.24363(2) 0.53241(4) 0.03688(13) Uani 1 1 d . . . . .
N2 N 0.4152(2) 0.44219(12) 0.4362(2) 0.0403(8) Uani 1 1 d . . . . .
N6 N 0.4607(2) 0.31517(13) 0.3430(2) 0.0435(8) Uani 1 1 d . . . . .
N5 N 0.0621(3) 0.33564(19) 0.2314(4) 0.0791(16) Uani 1 1 d . . . . .
N7 N 0.1592(3) 0.46348(16) 0.1871(3) 0.0677(13) Uani 1 1 d . . . . .
N8 N 0.3940(2) 0.41989(12) 0.1808(2) 0.0430(8) Uani 1 1 d . . . . .
N4 N 0.1683(2) 0.42073(12) 0.4306(2) 0.0429(8) Uani 1 1 d . . . . .
N1 N 0.2652(3) 0.29276(11) 0.4348(2) 0.0430(8) Uani 1 1 d . . . . .
N9 N 0.4026(3) 0.22568(12) 0.5555(2) 0.0493(10) Uani 1 1 d . . . . .
N10 N 0.3082(2) 0.29719(11) 0.6376(2) 0.0405(8) Uani 1 1 d . . . . .
N11 N 0.1153(2) 0.26989(11) 0.5183(2) 0.0382(7) Uani 1 1 d . . . . .
N12 N 0.1987(3) 0.19075(13) 0.4303(2) 0.0563(11) Uani 1 1 d . . . . .
N3 N 0.2463(2) 0.30501(11) 0.1315(2) 0.0339(7) Uani 1 1 d . . . . .
N13 N 0.4213(3) 0.54767(13) 0.3914(3) 0.0560(11) Uani 1 1 d . . . . .
N14 N 0.4055(2) 0.51378(11) 0.5786(2) 0.0413(8) Uani 1 1 d . . . . .
C1 C 0.2691(3) 0.32153(12) 0.3857(2) 0.0306(8) Uani 1 1 d . . . . .
C5 C 0.1347(3) 0.35051(15) 0.2538(3) 0.0436(10) Uani 1 1 d . . . . .
C3 C 0.2520(2) 0.32997(11) 0.1892(2) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.1988(3) 0.43208(15) 0.2245(3) 0.0391(9) Uani 1 1 d . . . . .
C8 C 0.3494(2) 0.40512(12) 0.2209(2) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.3636(2) 0.41783(12) 0.3886(2) 0.0296(7) Uani 1 1 d . . . . .
C6 C 0.3949(2) 0.33702(12) 0.3268(2) 0.0289(7) Uani 1 1 d . . . . .
C4 C 0.2032(2) 0.40520(12) 0.3827(2) 0.0298(7) Uani 1 1 d . . . . .
C13 C 0.4471(4) 0.19211(16) 0.6112(4) 0.0640(16) Uani 1 1 d . . . . .
H13 H 0.412655 0.168607 0.626731 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5408(4) 0.19048(18) 0.6466(4) 0.0747(19) Uani 1 1 d . . . . .
H12 H 0.567643 0.166366 0.685067 0.09 Uiso 1 1 calc R U . . .
C11 C 0.5953(4) 0.22432(17) 0.6255(4) 0.0658(16) Uani 1 1 d . . . . .
C10 C 0.5492(4) 0.25734(18) 0.5643(4) 0.0718(17) Uani 1 1 d . . . . .
H10 H 0.582365 0.279985 0.544608 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4561(4) 0.25713(18) 0.5325(4) 0.0648(15) Uani 1 1 d . . . . .
H9 H 0.428041 0.280326 0.492367 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6954(4) 0.2260(2) 0.6647(5) 0.0776(19) Uani 1 1 d . . . . .
C19 C 0.7493(4) 0.1861(2) 0.6830(5) 0.100(3) Uani 1 1 d . . . . .
H19 H 0.721817 0.156775 0.672399 0.12 Uiso 1 1 calc R U . . .
C18 C 0.8437(5) 0.1894(3) 0.7168(6) 0.118(3) Uani 1 1 d . . . . .
H18 H 0.879099 0.162268 0.726472 0.142 Uiso 1 1 calc R U . . .
C17 C 0.8837(5) 0.2308(3) 0.7354(7) 0.126(4) Uani 1 1 d . . . . .
H17 H 0.947233 0.232546 0.757013 0.151 Uiso 1 1 calc R U . . .
C16 C 0.8329(5) 0.2711(3) 0.7232(8) 0.152(5) Uani 1 1 d . . . . .
H16 H 0.860931 0.299977 0.739552 0.182 Uiso 1 1 calc R U . . .
C15 C 0.7393(5) 0.2681(3) 0.6861(7) 0.121(3) Uani 1 1 d . . . . .
H15 H 0.704964 0.295561 0.675424 0.146 Uiso 1 1 calc R U . . .
C44 C 0.1086(4) 0.12690(15) 0.2976(3) 0.0535(12) Uani 1 1 d . . . . .
C47 C 0.0594(3) 0.09357(15) 0.2276(3) 0.0492(11) Uani 1 1 d . . . . .
C52 C -0.0035(5) 0.06178(18) 0.2411(4) 0.081(2) Uani 1 1 d . . . . .
H52 H -0.014642 0.060781 0.295689 0.098 Uiso 1 1 calc R U . . .
C51 C -0.0500(4) 0.03161(18) 0.1752(5) 0.0796(18) Uani 1 1 d . . . . .
H51 H -0.09294 0.011003 0.18532 0.096 Uiso 1 1 calc R U . . .
C50 C -0.0335(4) 0.03173(19) 0.0958(4) 0.0669(14) Uani 1 1 d . . . . .
H50 H -0.063816 0.010804 0.051821 0.08 Uiso 1 1 calc R U . . .
C49 C 0.0284(4) 0.0630(2) 0.0809(3) 0.0697(16) Uani 1 1 d . . . . .
H49 H 0.0396 0.063427 0.026331 0.084 Uiso 1 1 calc R U . . .
C48 C 0.0741(3) 0.09385(19) 0.1461(3) 0.0559(12) Uani 1 1 d . . . . .
H48 H 0.115417 0.115107 0.134836 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3602(3) 0.28361(14) 0.7175(3) 0.0437(10) Uani 1 1 d . . . . .
H24 H 0.367886 0.251634 0.728837 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4026(3) 0.31402(15) 0.7834(3) 0.0489(11) Uani 1 1 d . . . . .
H23 H 0.437855 0.302505 0.837684 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3383(4) 0.37622(15) 0.6871(3) 0.0570(13) Uani 1 1 d . . . . .
H21 H 0.328733 0.407961 0.674238 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3934(4) 0.36248(15) 0.7695(3) 0.0506(11) Uani 1 1 d . . . . .
C20 C 0.2977(4) 0.34342(15) 0.6241(3) 0.0513(12) Uani 1 1 d . . . . .
H20 H 0.26113 0.353894 0.56946 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4436(4) 0.39612(16) 0.8377(3) 0.0608(13) Uani 1 1 d . . . . .
C30 C 0.4665(6) 0.3853(2) 0.9265(4) 0.105(3) Uani 1 1 d . . . . .
H30 H 0.446172 0.357369 0.944356 0.126 Uiso 1 1 calc R U . . .
C28 C 0.5503(6) 0.4570(2) 0.9629(5) 0.119(3) Uani 1 1 d . . . . .
H28 H 0.587633 0.476926 1.004841 0.143 Uiso 1 1 calc R U . . .
C27 C 0.5263(5) 0.4686(2) 0.8760(5) 0.087(2) Uani 1 1 d . . . . .
H27 H 0.545415 0.497013 0.858613 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4740(4) 0.43851(17) 0.8136(4) 0.0715(16) Uani 1 1 d . . . . .
H26 H 0.45874 0.446656 0.754177 0.086 Uiso 1 1 calc R U . . .
C68 C 0.4338(3) 0.53550(15) 0.6569(3) 0.0473(10) Uani 1 1 d . . . . .
H68 H 0.495008 0.544203 0.678043 0.057 Uiso 1 1 calc R U . . .
C67 C 0.3774(3) 0.54565(17) 0.7076(3) 0.0532(12) Uani 1 1 d . . . . .
H67 H 0.401115 0.561042 0.761261 0.064 Uiso 1 1 calc R U . . .
C66 C 0.2856(3) 0.53321(15) 0.6798(3) 0.0477(10) Uani 1 1 d . . . . .
C65 C 0.2571(3) 0.50949(16) 0.6008(3) 0.0545(12) Uani 1 1 d . . . . .
H65 H 0.196865 0.499128 0.579775 0.065 Uiso 1 1 calc R U . . .
C64 C 0.3170(3) 0.50094(16) 0.5526(3) 0.0575(13) Uani 1 1 d . . . . .
H64 H 0.294846 0.485381 0.498939 0.069 Uiso 1 1 calc R U . . .
C69 C 0.2210(3) 0.54404(18) 0.7306(4) 0.0579(12) Uani 1 1 d . . . . .
C74 C 0.1326(4) 0.55848(19) 0.6883(4) 0.0699(15) Uani 1 1 d . . . . .
H74 H 0.113519 0.561708 0.627172 0.084 Uiso 1 1 calc R U . . .
C73 C 0.0723(5) 0.5682(2) 0.7359(6) 0.088(2) Uani 1 1 d . . . . .
H73 H 0.012574 0.577137 0.706577 0.105 Uiso 1 1 calc R U . . .
C72 C 0.0997(5) 0.5647(3) 0.8249(6) 0.104(2) Uani 1 1 d . . . . .
H72 H 0.058703 0.571409 0.856429 0.125 Uiso 1 1 calc R U . . .
C71 C 0.1871(6) 0.5513(4) 0.8689(5) 0.119(3) Uani 1 1 d . . . . .
H71 H 0.205796 0.548867 0.930188 0.143 Uiso 1 1 calc R U . . .
C70 C 0.2482(5) 0.5414(3) 0.8210(4) 0.095(2) Uani 1 1 d . . . . .
H70 H 0.308165 0.532882 0.850737 0.114 Uiso 1 1 calc R U . . .
C53 C 0.3462(5) 0.5342(2) 0.3278(4) 0.094(2) Uani 1 1 d . . . . .
H53 H 0.320815 0.504967 0.332178 0.113 Uiso 1 1 calc R U . . .
C57 C 0.4514(4) 0.59095(18) 0.3823(4) 0.0654(14) Uani 1 1 d . . . . .
H57 H 0.502773 0.601752 0.42578 0.078 Uiso 1 1 calc R U . . .
C56 C 0.4113(5) 0.6205(2) 0.3128(5) 0.095(2) Uani 1 1 d . . . . .
H56 H 0.435738 0.650187 0.310888 0.114 Uiso 1 1 calc R U . . .
C55 C 0.3366(7) 0.6066(3) 0.2471(5) 0.117(3) Uani 1 1 d . . . . .
C54 C 0.3046(6) 0.5627(3) 0.2548(4) 0.121(4) Uani 1 1 d . . . . .
H54 H 0.254198 0.551394 0.210839 0.145 Uiso 1 1 calc R U . . .
C33 C -0.0596(3) 0.30672(15) 0.5017(3) 0.0411(9) Uani 1 1 d . . . . .
C36 C -0.1530(3) 0.32652(16) 0.4930(3) 0.0491(11) Uani 1 1 d D . . . .
C39 C -0.3267(3) 0.3620(2) 0.4720(4) 0.080(2) Uani 1 1 d D . . . .
H39 H -0.386793 0.369668 0.468764 0.096 Uiso 1 1 calc R U . A 1
C29 C 0.5189(8) 0.4156(3) 0.9889(5) 0.146(4) Uani 1 1 d . . . . .
H29 H 0.533352 0.408112 1.048533 0.175 Uiso 1 1 calc R U . . .
C37A C -0.2247(6) 0.3275(3) 0.4129(6) 0.050(2) Uani 0.6 1 d . . P B 1
H37A H -0.211508 0.315193 0.36376 0.06 Uiso 0.6 1 calc R U P B 1
C38A C -0.3105(6) 0.3444(4) 0.3994(5) 0.063(3) Uani 0.6 1 d D . P B 1
H38A H -0.354529 0.343772 0.344458 0.075 Uiso 0.6 1 calc R U P B 1
C32A C -0.0167(6) 0.2842(3) 0.5759(5) 0.050(2) Uani 0.6 1 d . . P C 1
H32A H -0.04237 0.281424 0.622062 0.06 Uiso 0.6 1 calc R U P C 1
C31A C 0.0672(7) 0.2655(4) 0.5811(6) 0.049(2) Uani 0.6 1 d . . P C 1
H31A H 0.095338 0.24795 0.63127 0.059 Uiso 0.6 1 calc R U P C 1
C35A C 0.0611(5) 0.2942(3) 0.4452(5) 0.0365(17) Uani 0.6 1 d . . P C 1
H35A H 0.08457 0.297425 0.397678 0.044 Uiso 0.6 1 calc R U P C 1
C34A C -0.0234(5) 0.3139(3) 0.4359(5) 0.0360(17) Uani 0.6 1 d . . P C 1
H34A H -0.053647 0.331361 0.386274 0.043 Uiso 0.6 1 calc R U P C 1
C40A C -0.2583(4) 0.3697(3) 0.5528(6) 0.053(2) Uani 0.6 1 d D . P B 1
H40A H -0.268887 0.386296 0.5993 0.064 Uiso 0.6 1 calc R U P B 1
C41A C -0.1759(5) 0.3507(3) 0.5570(4) 0.052(2) Uani 0.6 1 d D U P B 1
H41A H -0.129631 0.354783 0.60992 0.062 Uiso 0.6 1 calc R U P B 1
C46A C 0.2068(10) 0.1452(3) 0.4489(6) 0.089(4) Uani 0.6 1 d . . P D 1
H46A H 0.242989 0.135012 0.503885 0.106 Uiso 0.6 1 calc R U P D 1
C45A C 0.1614(11) 0.1132(3) 0.3864(6) 0.094(4) Uani 0.6 1 d . . P D 1
H45A H 0.164665 0.081558 0.401464 0.113 Uiso 0.6 1 calc R U P D 1
C42A C 0.1737(7) 0.2014(5) 0.3452(8) 0.056(3) Uani 0.6 1 d . . P D 1
H42A H 0.187952 0.231154 0.329109 0.067 Uiso 0.6 1 calc R U P D 1
C43A C 0.1298(8) 0.1725(4) 0.2819(8) 0.061(4) Uani 0.6 1 d . . P D 1
H43A H 0.112225 0.183329 0.223992 0.073 Uiso 0.6 1 calc R U P D 1
O1S O 0.0713(9) 0.5411(4) 0.0716(7) 0.116(4) Uani 0.5 1 d . . P E 1
C40B C -0.2461(5) 0.3823(4) 0.5147(11) 0.072(4) Uani 0.4 1 d D U P B 2
H40B H -0.252237 0.411934 0.536653 0.086 Uiso 0.4 1 calc R U P B 2
C31B C 0.0667(9) 0.2459(5) 0.5483(11) 0.051(4) Uani 0.4 1 d . . P C 2
H31B H 0.088426 0.218023 0.577356 0.061 Uiso 0.4 1 calc R U P C 2
C41B C -0.1569(7) 0.3681(3) 0.5322(11) 0.079(5) Uani 0.4 1 d D U P B 2
H41B H -0.106368 0.38475 0.56614 0.095 Uiso 0.4 1 calc R U P B 2
C37B C -0.2194(6) 0.2993(4) 0.4404(8) 0.068(4) Uani 0.4 1 d D . P B 2
H37B H -0.211148 0.270868 0.414995 0.082 Uiso 0.4 1 calc R U P B 2
C35B C 0.0951(9) 0.3110(5) 0.4837(9) 0.047(3) Uani 0.4 1 d . . P C 2
H35B H 0.138573 0.328629 0.467159 0.056 Uiso 0.4 1 calc R U P C 2
C34B C 0.0089(8) 0.3282(4) 0.4718(8) 0.040(3) Uani 0.4 1 d . . P C 2
H34B H -0.005909 0.356442 0.441501 0.048 Uiso 0.4 1 calc R U P C 2
C38B C -0.3085(9) 0.3233(4) 0.4309(9) 0.083(5) Uani 0.4 1 d D U P B 2
H38B H -0.359081 0.309592 0.390637 0.1 Uiso 0.4 1 calc R U P B 2
C32B C -0.0220(7) 0.2606(5) 0.5387(11) 0.059(4) Uani 0.4 1 d . . P C 2
H32B H -0.060561 0.240242 0.556548 0.071 Uiso 0.4 1 calc R U P C 2
C46B C 0.1182(10) 0.1631(5) 0.4367(7) 0.069(5) Uani 0.4 1 d . . P D 2
H46B H 0.098514 0.166505 0.486576 0.082 Uiso 0.4 1 calc R U P D 2
C45B C 0.0721(11) 0.1327(6) 0.3716(8) 0.074(5) Uani 0.4 1 d . . P D 2
H45B H 0.020224 0.116627 0.374753 0.089 Uiso 0.4 1 calc R U P D 2
C42B C 0.2091(11) 0.1889(6) 0.3592(11) 0.050(4) Uani 0.4 1 d . . P D 2
H42B H 0.249469 0.210383 0.347141 0.06 Uiso 0.4 1 calc R U P D 2
C43B C 0.1662(12) 0.1571(6) 0.2909(11) 0.059(5) Uani 0.4 1 d . . P D 2
H43B H 0.181376 0.158624 0.238357 0.071 Uiso 0.4 1 calc R U P D 2
O2S O 0.055(3) 0.4893(17) 0.007(3) 0.43(2) Uani 0.5 1 d . U P F 2
C58 C 0.2959(5) 0.6388(3) 0.1693(4) 0.150(4) Uani 1 1 d G . . . .
C59 C 0.2088(5) 0.6290(2) 0.1136(5) 0.172(4) Uani 1 1 d G U . . .
H59 H 0.176608 0.60323 0.124665 0.206 Uiso 1 1 calc R U . . .
C60 C 0.1699(5) 0.6578(3) 0.0415(5) 0.200(5) Uani 1 1 d G U . . .
H60 H 0.111674 0.651268 0.004263 0.241 Uiso 1 1 calc R U . . .
C61 C 0.2181(7) 0.6963(3) 0.0250(5) 0.229(7) Uani 1 1 d G U . . .
H61 H 0.192076 0.715581 -0.023258 0.274 Uiso 1 1 calc R U . . .
C62 C 0.3052(6) 0.7061(3) 0.0807(6) 0.210(6) Uani 1 1 d G U . . .
H62 H 0.337412 0.731859 0.069623 0.252 Uiso 1 1 calc R U . . .
C63 C 0.3441(4) 0.6773(3) 0.1528(6) 0.184(5) Uani 1 1 d G U . . .
H63 H 0.402348 0.683822 0.190026 0.22 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.085(3) . ?
Re1 C3 2.087(3) . ?
Re1 C2 2.096(3) . ?
Re1 C7 2.101(4) . ?
Re1 C5 2.109(4) . ?
Re1 C6 2.114(4) . ?
Re1 C8 2.116(3) . ?
Re1 C4 2.120(3) . ?
Fe2 N2 2.155(3) . ?
Fe2 N2 2.155(3) 3_666 ?
Fe2 N14 2.204(4) . ?
Fe2 N14 2.204(4) 3_666 ?
Fe2 N13 2.244(4) . ?
Fe2 N13 2.244(4) 3_666 ?
Fe1 N3 2.127(3) 4_566 ?
Fe1 N1 2.129(3) . ?
Fe1 N12 2.192(4) . ?
Fe1 N11 2.205(3) . ?
Fe1 N10 2.230(4) . ?
Fe1 N9 2.242(4) . ?
N2 C2 1.150(5) . ?
N6 C6 1.146(5) . ?
N5 C5 1.142(5) . ?
N7 C7 1.143(5) . ?
N8 C8 1.142(5) . ?
N4 C4 1.139(5) . ?
N1 C1 1.144(5) . ?
N9 C9 1.335(6) . ?
N9 C13 1.343(5) . ?
N10 C20 1.338(5) . ?
N10 C24 1.339(5) . ?
N11 C31B 1.206(12) . ?
N11 C35B 1.293(11) . ?
N11 C35A 1.392(8) . ?
N11 C31A 1.406(9) . ?
N12 C42B 1.184(16) . ?
N12 C42A 1.323(12) . ?
N12 C46A 1.331(9) . ?
N12 C46B 1.491(11) . ?
N3 C3 1.142(4) . ?
N13 C57 1.340(7) . ?
N13 C53 1.340(6) . ?
N14 C68 1.339(5) . ?
N14 C64 1.344(6) . ?
C13 C12 1.376(8) . ?
C12 C11 1.379(7) . ?
C11 C10 1.385(7) . ?
C11 C14 1.472(8) . ?
C10 C9 1.363(8) . ?
C14 C15 1.367(10) . ?
C14 C19 1.384(7) . ?
C19 C18 1.385(10) . ?
C18 C17 1.323(11) . ?
C17 C16 1.369(9) . ?
C16 C15 1.378(10) . ?
C44 C43B 1.259(19) . ?
C44 C43A 1.380(13) . ?
C44 C45B 1.449(12) . ?
C44 C45A 1.453(11) . ?
C44 C47 1.485(7) . ?
C47 C48 1.375(6) . ?
C47 C52 1.384(7) . ?
C52 C51 1.377(8) . ?
C51 C50 1.356(8) . ?
C50 C49 1.370(7) . ?
C49 C48 1.380(7) . ?
C24 C23 1.364(6) . ?
C23 C22 1.400(6) . ?
C21 C20 1.375(7) . ?
C21 C22 1.385(6) . ?
C22 C25 1.478(7) . ?
C25 C30 1.381(8) . ?
C25 C26 1.388(7) . ?
C30 C29 1.376(9) . ?
C28 C27 1.357(10) . ?
C28 C29 1.384(10) . ?
C27 C26 1.373(8) . ?
C68 C67 1.372(6) . ?
C67 C66 1.388(6) . ?
C66 C65 1.376(6) . ?
C66 C69 1.479(7) . ?
C65 C64 1.376(7) . ?
C69 C70 1.370(8) . ?
C69 C74 1.382(7) . ?
C74 C73 1.381(8) . ?
C73 C72 1.351(10) . ?
C72 C71 1.366(11) . ?
C71 C70 1.397(9) . ?
C53 C54 1.402(9) . ?
C57 C56 1.378(7) . ?
C56 C55 1.357(12) . ?
C55 C54 1.364(13) . ?
C55 C58 1.515(8) . ?
C33 C32A 1.330(9) . ?
C33 C34A 1.333(9) . ?
C33 C34B 1.410(12) . ?
C33 C32B 1.485(12) . ?
C33 C36 1.504(6) . ?
C36 C41B 1.3485(15) . ?
C36 C37B 1.352(2) . ?
C36 C37A 1.411(10) . ?
C36 C41A 1.356(2) . ?
C39 C38A 1.346(2) . ?
C39 C40B 1.3484(15) . ?
C39 C38B 1.353(2) . ?
C39 C40A 1.410(9) . ?
C37A C38A 1.352(12) . ?
C32A C31A 1.370(12) . ?
C35A C34A 1.376(11) . ?
C40A C41A 1.354(2) . ?
C46A C45A 1.374(14) . ?
C42A C43A 1.319(19) . ?
C40B C41B 1.369(2) . ?
C31B C32B 1.383(17) . ?
C37B C38B 1.491(14) . ?
C35B C34B 1.366(16) . ?
C46B C45B 1.372(15) . ?
C42B C43B 1.41(2) . ?
O2S O2S 1.75(7) 3_565 ?
C58 C59 1.39 . ?
C58 C63 1.39 . ?
C59 C60 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?

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
C1 Re1 C3 94.24(13) . . ?
C1 Re1 C2 95.59(14) . . ?
C3 Re1 C2 145.79(13) . . ?
C1 Re1 C7 145.70(15) . . ?
C3 Re1 C7 96.21(14) . . ?
C2 Re1 C7 93.86(15) . . ?
C1 Re1 C5 76.45(17) . . ?
C3 Re1 C5 69.33(13) . . ?
C2 Re1 C5 144.88(14) . . ?
C7 Re1 C5 76.92(18) . . ?
C1 Re1 C6 70.16(13) . . ?
C3 Re1 C6 76.38(13) . . ?
C2 Re1 C6 76.37(13) . . ?
C7 Re1 C6 144.12(14) . . ?
C5 Re1 C6 129.45(15) . . ?
C1 Re1 C8 143.45(14) . . ?
C3 Re1 C8 75.49(13) . . ?
C2 Re1 C8 77.17(13) . . ?
C7 Re1 C8 70.84(15) . . ?
C5 Re1 C8 128.58(16) . . ?
C6 Re1 C8 73.33(13) . . ?
C1 Re1 C4 75.87(13) . . ?
C3 Re1 C4 143.03(13) . . ?
C2 Re1 C4 71.17(13) . . ?
C7 Re1 C4 76.19(14) . . ?
C5 Re1 C4 73.71(14) . . ?
C6 Re1 C4 129.70(13) . . ?
C8 Re1 C4 131.97(13) . . ?
N2 Fe2 N2 180.00(16) . 3_666 ?
N2 Fe2 N14 89.88(12) . . ?
N2 Fe2 N14 90.12(12) 3_666 . ?
N2 Fe2 N14 90.12(12) . 3_666 ?
N2 Fe2 N14 89.88(12) 3_666 3_666 ?
N14 Fe2 N14 180 . 3_666 ?
N2 Fe2 N13 89.54(14) . . ?
N2 Fe2 N13 90.46(14) 3_666 . ?
N14 Fe2 N13 91.91(14) . . ?
N14 Fe2 N13 88.09(14) 3_666 . ?
N2 Fe2 N13 90.46(14) . 3_666 ?
N2 Fe2 N13 89.54(14) 3_666 3_666 ?
N14 Fe2 N13 88.09(14) . 3_666 ?
N14 Fe2 N13 91.91(14) 3_666 3_666 ?
N13 Fe2 N13 180.0(3) . 3_666 ?
N3 Fe1 N1 178.92(15) 4_566 . ?
N3 Fe1 N12 90.07(13) 4_566 . ?
N1 Fe1 N12 90.74(14) . . ?
N3 Fe1 N11 91.72(12) 4_566 . ?
N1 Fe1 N11 88.98(12) . . ?
N12 Fe1 N11 90.31(15) . . ?
N3 Fe1 N10 89.08(12) 4_566 . ?
N1 Fe1 N10 90.12(13) . . ?
N12 Fe1 N10 178.52(15) . . ?
N11 Fe1 N10 88.51(12) . . ?
N3 Fe1 N9 90.47(12) 4_566 . ?
N1 Fe1 N9 88.73(13) . . ?
N12 Fe1 N9 96.72(16) . . ?
N11 Fe1 N9 172.64(14) . . ?
N10 Fe1 N9 84.50(14) . . ?
C2 N2 Fe2 166.1(3) . . ?
C1 N1 Fe1 175.2(3) . . ?
C9 N9 C13 115.2(4) . . ?
C9 N9 Fe1 118.2(3) . . ?
C13 N9 Fe1 124.1(3) . . ?
C20 N10 C24 116.5(4) . . ?
C20 N10 Fe1 123.7(3) . . ?
C24 N10 Fe1 119.6(3) . . ?
C31B N11 C35B 125.8(8) . . ?
C35A N11 C31A 109.1(6) . . ?
C31B N11 Fe1 117.2(6) . . ?
C35B N11 Fe1 116.9(6) . . ?
C35A N11 Fe1 124.9(4) . . ?
C31A N11 Fe1 126.0(4) . . ?
C42A N12 C46A 115.5(8) . . ?
C42B N12 C46B 112.8(9) . . ?
C42B N12 Fe1 126.9(9) . . ?
C42A N12 Fe1 121.7(6) . . ?
C46A N12 Fe1 121.2(5) . . ?
C46B N12 Fe1 117.6(5) . . ?
C3 N3 Fe1 172.3(3) . 4_565 ?
C57 N13 C53 115.4(5) . . ?
C57 N13 Fe2 121.1(3) . . ?
C53 N13 Fe2 123.3(4) . . ?
C68 N14 C64 115.4(4) . . ?
C68 N14 Fe2 121.4(3) . . ?
C64 N14 Fe2 123.2(3) . . ?
N1 C1 Re1 177.5(3) . . ?
N5 C5 Re1 177.6(5) . . ?
N3 C3 Re1 176.6(3) . . ?
N7 C7 Re1 178.2(4) . . ?
N8 C8 Re1 177.4(3) . . ?
N2 C2 Re1 177.3(3) . . ?
N6 C6 Re1 178.0(3) . . ?
N4 C4 Re1 178.3(3) . . ?
N9 C13 C12 123.8(4) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C11 C10 115.3(5) . . ?
C12 C11 C14 123.2(5) . . ?
C10 C11 C14 121.5(5) . . ?
C9 C10 C11 121.0(5) . . ?
N9 C9 C10 124.0(4) . . ?
C15 C14 C19 116.8(6) . . ?
C15 C14 C11 120.4(5) . . ?
C19 C14 C11 122.7(6) . . ?
C14 C19 C18 120.9(7) . . ?
C17 C18 C19 120.4(6) . . ?
C18 C17 C16 120.8(8) . . ?
C17 C16 C15 118.9(9) . . ?
C14 C15 C16 122.1(6) . . ?
C43B C44 C45B 115.9(8) . . ?
C43A C44 C45A 109.6(7) . . ?
C43B C44 C47 125.9(8) . . ?
C43A C44 C47 124.2(6) . . ?
C45B C44 C47 116.5(6) . . ?
C45A C44 C47 124.3(5) . . ?
C48 C47 C52 117.6(5) . . ?
C48 C47 C44 120.7(4) . . ?
C52 C47 C44 121.6(4) . . ?
C51 C52 C47 121.2(5) . . ?
C50 C51 C52 120.5(5) . . ?
C51 C50 C49 119.3(5) . . ?
C50 C49 C48 120.6(5) . . ?
C47 C48 C49 120.8(5) . . ?
N10 C24 C23 123.7(4) . . ?
C24 C23 C22 120.3(4) . . ?
C20 C21 C22 120.7(4) . . ?
C21 C22 C23 115.6(4) . . ?
C21 C22 C25 123.0(4) . . ?
C23 C22 C25 121.3(4) . . ?
N10 C20 C21 123.2(4) . . ?
C30 C25 C26 118.0(5) . . ?
C30 C25 C22 121.3(5) . . ?
C26 C25 C22 120.5(5) . . ?
C29 C30 C25 120.7(6) . . ?
C27 C28 C29 119.8(7) . . ?
C28 C27 C26 120.3(6) . . ?
C27 C26 C25 121.1(6) . . ?
N14 C68 C67 123.7(4) . . ?
C68 C67 C66 120.8(4) . . ?
C65 C66 C67 115.6(4) . . ?
C65 C66 C69 121.1(4) . . ?
C67 C66 C69 123.3(4) . . ?
C66 C65 C64 120.6(4) . . ?
N14 C64 C65 123.8(4) . . ?
C70 C69 C74 118.3(6) . . ?
C70 C69 C66 120.8(5) . . ?
C74 C69 C66 120.8(5) . . ?
C73 C74 C69 120.6(6) . . ?
C72 C73 C74 120.4(7) . . ?
C73 C72 C71 120.5(7) . . ?
C72 C71 C70 119.3(7) . . ?
C69 C70 C71 120.9(7) . . ?
N13 C53 C54 122.1(7) . . ?
N13 C57 C56 124.2(6) . . ?
C55 C56 C57 120.7(7) . . ?
C56 C55 C54 116.2(6) . . ?
C56 C55 C58 119.9(9) . . ?
C54 C55 C58 123.9(9) . . ?
C55 C54 C53 121.3(7) . . ?
C32A C33 C34A 123.8(6) . . ?
C34B C33 C32B 106.2(7) . . ?
C32A C33 C36 117.9(5) . . ?
C34A C33 C36 118.3(5) . . ?
C34B C33 C36 125.8(6) . . ?
C32B C33 C36 127.9(5) . . ?
C41B C36 C37B 131.5(8) . . ?
C37A C36 C41A 111.1(6) . . ?
C41B C36 C33 117.3(6) . . ?
C37B C36 C33 111.1(6) . . ?
C37A C36 C33 123.6(5) . . ?
C41A C36 C33 124.8(4) . . ?
C40B C39 C38B 107.6(10) . . ?
C38A C39 C40A 124.0(6) . . ?
C30 C29 C28 120.1(7) . . ?
C38A C37A C36 127.5(8) . . ?
C39 C38A C37A 114.4(8) . . ?
C33 C32A C31A 116.6(7) . . ?
C32A C31A N11 126.8(8) . . ?
C34A C35A N11 126.9(7) . . ?
C33 C34A C35A 116.5(7) . . ?
C39 C40A C41A 114.4(7) . . ?
C36 C41A C40A 127.5(7) . . ?
N12 C46A C45A 119.7(9) . . ?
C46A C45A C44 122.4(7) . . ?
C43A C42A N12 124.0(10) . . ?
C42A C43A C44 123.1(10) . . ?
C39 C40B C41B 133.1(12) . . ?
N11 C31B C32B 118.9(11) . . ?
C36 C41B C40B 110.1(10) . . ?
C36 C37B C38B 107.2(9) . . ?
N11 C35B C34B 118.9(10) . . ?
C35B C34B C33 125.4(9) . . ?
C39 C38B C37B 129.6(11) . . ?
C31B C32B C33 124.3(9) . . ?
C45B C46B N12 122.2(9) . . ?
C46B C45B C44 116.5(9) . . ?
N12 C42B C43B 126.5(15) . . ?
C44 C43B C42B 123.4(13) . . ?
C59 C58 C63 120 . . ?
C59 C58 C55 118.7(7) . . ?
C63 C58 C55 121.3(7) . . ?
C60 C59 C58 120 . . ?
C59 C60 C61 120 . . ?
C60 C61 C62 120 . . ?
C63 C62 C61 120 . . ?
C62 C63 C58 120 . . ?



# END of CIF
####################################################################### 
# 
# 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_FeRe_4phpy_airdry_298K
_database_code_depnum_ccdc_archive 'CCDC 2400183'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University in Krakow
Poland
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-02-12 downloaded from the CCDC.
;

_audit_creation_date             2023-10-12T12:05:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_sum            'C148 H108 Fe3 N28 O2 Re2'
_chemical_formula_weight         2850.57

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4053(17)
_cell_length_b                   28.724(3)
_cell_length_c                   15.9122(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.602(3)
_cell_angle_gamma                90
_cell_volume                     6711.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    79540
_cell_measurement_theta_min      2.516
_cell_measurement_theta_max      26.733
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872

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

_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_type   multi-scan
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_number            79540
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             14226
_reflns_number_gt                12014
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+6.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14226
_refine_ls_number_parameters     931
_refine_ls_number_restraints     45
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
Re1 Re 0.27238(2) 0.37455(2) 0.29785(2) 0.02491(3) Uani 1 1 d . . . . .
Fe2 Fe 0.5 0.5 0.5 0.03976(13) Uani 1 2 d S . P . .
Fe1 Fe 0.25699(3) 0.24396(2) 0.53401(3) 0.03757(9) Uani 1 1 d . . . . .
N2 N 0.41509(17) 0.44218(8) 0.43597(16) 0.0447(6) Uani 1 1 d . . . . .
N6 N 0.46231(18) 0.31589(11) 0.34600(19) 0.0596(7) Uani 1 1 d . . . . .
N5 N 0.0656(2) 0.33489(13) 0.2329(2) 0.0813(11) Uani 1 1 d . . . . .
N7 N 0.1607(3) 0.46169(13) 0.1874(3) 0.0893(12) Uani 1 1 d . . . . .
N8 N 0.3940(2) 0.41913(10) 0.18229(19) 0.0611(8) Uani 1 1 d . . . . .
N4 N 0.17049(19) 0.41969(10) 0.4303(2) 0.0603(8) Uani 1 1 d . . . . .
N1 N 0.26750(16) 0.29302(8) 0.43626(16) 0.0434(6) Uani 1 1 d . . . . .
N9 N 0.40467(18) 0.22616(9) 0.55723(17) 0.0489(6) Uani 1 1 d . . . . .
N10 N 0.31074(17) 0.29748(8) 0.63914(16) 0.0459(6) Uani 1 1 d . . . . .
N11 N 0.11732(16) 0.27003(9) 0.51901(16) 0.0443(6) Uani 1 1 d . . . . .
N12 N 0.2012(2) 0.19090(9) 0.43213(18) 0.0572(7) Uani 1 1 d . . . . .
N3 N 0.24937(15) 0.30424(8) 0.13401(15) 0.0394(5) Uani 1 1 d . . . . .
N13 N 0.42152(19) 0.54738(9) 0.39080(18) 0.0555(7) Uani 1 1 d . . . . .
N14 N 0.40559(17) 0.51404(8) 0.57733(16) 0.0454(6) Uani 1 1 d . . . . .
C1 C 0.27117(17) 0.32152(9) 0.38717(17) 0.0315(5) Uani 1 1 d . . . . .
C5 C 0.1370(2) 0.34985(11) 0.2548(2) 0.0458(7) Uani 1 1 d . . . . .
C3 C 0.25448(16) 0.32927(9) 0.19122(16) 0.0295(5) Uani 1 1 d . . . . .
C7 C 0.2005(2) 0.43082(12) 0.2252(2) 0.0515(8) Uani 1 1 d . . . . .
C8 C 0.3503(2) 0.40432(9) 0.22212(18) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.36413(18) 0.41773(9) 0.38911(17) 0.0344(6) Uani 1 1 d . . . . .
C6 C 0.39641(18) 0.33717(10) 0.32904(18) 0.0364(6) Uani 1 1 d . . . . .
C4 C 0.20506(19) 0.40440(9) 0.38306(19) 0.0382(6) Uani 1 1 d . . . . .
C13 C 0.4481(2) 0.19244(12) 0.6120(2) 0.0611(10) Uani 1 1 d . . . . .
H13 H 0.413589 0.169262 0.62731 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5415(3) 0.19040(13) 0.6466(3) 0.0695(11) Uani 1 1 d . . . . .
H12 H 0.568143 0.166233 0.684593 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5961(2) 0.22390(12) 0.6257(3) 0.0606(9) Uani 1 1 d . . . . .
C10 C 0.5510(2) 0.25709(14) 0.5654(3) 0.0722(12) Uani 1 1 d . . . . .
H10 H 0.584108 0.279538 0.546109 0.087 Uiso 1 1 calc R U . . .
C9 C 0.4581(2) 0.25710(13) 0.5341(3) 0.0664(10) Uani 1 1 d . . . . .
H9 H 0.430234 0.280165 0.493995 0.08 Uiso 1 1 calc R U . . .
C14 C 0.6961(3) 0.22522(15) 0.6646(3) 0.0714(11) Uani 1 1 d . . . . .
C19 C 0.7486(3) 0.18546(17) 0.6797(4) 0.0989(17) Uani 1 1 d . . . . .
H19 H 0.720842 0.156475 0.667169 0.119 Uiso 1 1 calc R U . . .
C18 C 0.8429(3) 0.1884(2) 0.7135(4) 0.115(2) Uani 1 1 d . . . . .
H18 H 0.877854 0.161392 0.721341 0.139 Uiso 1 1 calc R U . . .
C17 C 0.8838(3) 0.2296(2) 0.7349(4) 0.115(2) Uani 1 1 d . . . . .
H17 H 0.946818 0.231381 0.757874 0.138 Uiso 1 1 calc R U . . .
C16 C 0.8331(3) 0.2687(2) 0.7230(5) 0.128(2) Uani 1 1 d . . . . .
H16 H 0.86134 0.297253 0.739809 0.153 Uiso 1 1 calc R U . . .
C15 C 0.7402(3) 0.26672(19) 0.6863(4) 0.1058(18) Uani 1 1 d . . . . .
H15 H 0.706711 0.294211 0.676102 0.127 Uiso 1 1 calc R U . . .
C44 C 0.1119(3) 0.12691(12) 0.2998(2) 0.0614(9) Uani 1 1 d . . . . .
C47 C 0.0625(3) 0.09372(12) 0.2296(2) 0.0588(9) Uani 1 1 d . . . . .
C52 C 0.0003(3) 0.06294(14) 0.2439(3) 0.0856(13) Uani 1 1 d . . . . .
H52 H -0.010187 0.062284 0.298441 0.103 Uiso 1 1 calc R U . . .
C51 C -0.0471(3) 0.03272(15) 0.1777(4) 0.0909(14) Uani 1 1 d . . . . .
H51 H -0.089913 0.01239 0.187649 0.109 Uiso 1 1 calc R U . . .
C50 C -0.0308(3) 0.03290(15) 0.0988(3) 0.0830(13) Uani 1 1 d . . . . .
H50 H -0.061713 0.012276 0.054849 0.1 Uiso 1 1 calc R U . . .
C49 C 0.0306(3) 0.06318(16) 0.0836(3) 0.0791(12) Uani 1 1 d . . . . .
H49 H 0.04117 0.063445 0.029018 0.095 Uiso 1 1 calc R U . . .
C48 C 0.0770(3) 0.09334(14) 0.1485(2) 0.0665(10) Uani 1 1 d . . . . .
H48 H 0.119031 0.113852 0.137479 0.08 Uiso 1 1 calc R U . . .
C24 C 0.3624(2) 0.28451(11) 0.7194(2) 0.0552(8) Uani 1 1 d . . . . .
H24 H 0.370462 0.252827 0.731215 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4040(3) 0.31492(12) 0.7849(2) 0.0615(9) Uani 1 1 d . . . . .
H23 H 0.438978 0.303716 0.839465 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3399(3) 0.37615(12) 0.6879(2) 0.0602(9) Uani 1 1 d . . . . .
H21 H 0.330195 0.407631 0.674815 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3945(3) 0.36245(11) 0.7705(2) 0.0561(8) Uani 1 1 d . . . . .
C20 C 0.3003(2) 0.34351(11) 0.6258(2) 0.0548(8) Uani 1 1 d . . . . .
H20 H 0.264041 0.353793 0.571071 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4446(3) 0.39633(13) 0.8385(2) 0.0692(10) Uani 1 1 d . . . . .
C30 C 0.4653(5) 0.38613(18) 0.9267(3) 0.129(3) Uani 1 1 d . . . . .
H30 H 0.444112 0.358644 0.944426 0.155 Uiso 1 1 calc R U . . .
C28 C 0.5502(5) 0.45685(19) 0.9640(4) 0.140(3) Uani 1 1 d . . . . .
H28 H 0.587352 0.476596 1.005986 0.168 Uiso 1 1 calc R U . . .
C27 C 0.5279(4) 0.46769(16) 0.8771(4) 0.0985(16) Uani 1 1 d . . . . .
H27 H 0.548309 0.495434 0.859597 0.118 Uiso 1 1 calc R U . . .
C26 C 0.4754(3) 0.43795(13) 0.8150(3) 0.0763(12) Uani 1 1 d . . . . .
H26 H 0.460111 0.446012 0.755717 0.092 Uiso 1 1 calc R U . . .
C68 C 0.4331(2) 0.53565(12) 0.6553(2) 0.0538(8) Uani 1 1 d . . . . .
H68 H 0.493892 0.544417 0.67688 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3774(2) 0.54563(13) 0.7051(2) 0.0589(9) Uani 1 1 d . . . . .
H67 H 0.400768 0.560952 0.758733 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2864(2) 0.53312(12) 0.6766(2) 0.0543(8) Uani 1 1 d . . . . .
C65 C 0.2582(2) 0.50988(13) 0.5977(2) 0.0631(10) Uani 1 1 d . . . . .
H65 H 0.1983 0.499682 0.576117 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3177(2) 0.50153(12) 0.5503(2) 0.0614(9) Uani 1 1 d . . . . .
H64 H 0.295693 0.486348 0.496353 0.074 Uiso 1 1 calc R U . . .
C69 C 0.2217(3) 0.54383(14) 0.7265(3) 0.0669(10) Uani 1 1 d . . . . .
C74 C 0.1345(3) 0.55867(15) 0.6845(3) 0.0822(13) Uani 1 1 d . . . . .
H74 H 0.115904 0.562235 0.623509 0.099 Uiso 1 1 calc R U . . .
C73 C 0.0740(3) 0.56838(19) 0.7307(5) 0.1050(18) Uani 1 1 d . . . . .
H73 H 0.015253 0.578293 0.701135 0.126 Uiso 1 1 calc R U . . .
C72 C 0.1007(5) 0.5634(2) 0.8184(5) 0.126(2) Uani 1 1 d . . . . .
H72 H 0.059817 0.569805 0.849544 0.151 Uiso 1 1 calc R U . . .
C71 C 0.1859(5) 0.5493(3) 0.8625(4) 0.156(3) Uani 1 1 d . . . . .
H71 H 0.203272 0.545944 0.923468 0.187 Uiso 1 1 calc R U . . .
C70 C 0.2483(4) 0.5395(2) 0.8160(4) 0.119(2) Uani 1 1 d . . . . .
H70 H 0.307283 0.530196 0.84618 0.143 Uiso 1 1 calc R U . . .
C53 C 0.3478(3) 0.53386(15) 0.3264(3) 0.0878(14) Uani 1 1 d . . . . .
H53 H 0.324807 0.504242 0.329966 0.105 Uiso 1 1 calc R U . . .
C57 C 0.4496(3) 0.59034(13) 0.3817(3) 0.0648(10) Uani 1 1 d . . . . .
H57 H 0.500548 0.601505 0.424888 0.078 Uiso 1 1 calc R U . . .
C56 C 0.4081(3) 0.61916(15) 0.3127(3) 0.0844(13) Uani 1 1 d . . . . .
H56 H 0.431063 0.648955 0.310723 0.101 Uiso 1 1 calc R U . . .
C55 C 0.3336(4) 0.6047(2) 0.2467(3) 0.0951(16) Uani 1 1 d . . . . .
C54 C 0.3039(4) 0.56123(19) 0.2550(3) 0.1069(19) Uani 1 1 d . . . . .
H54 H 0.253295 0.549598 0.212049 0.128 Uiso 1 1 calc R U . . .
C33 C -0.0563(2) 0.30643(11) 0.5033(2) 0.0475(7) Uani 1 1 d . . . . .
C36 C -0.1481(2) 0.32602(12) 0.4939(2) 0.0550(8) Uani 1 1 d D . . . .
C39 C -0.3208(3) 0.36145(18) 0.4741(4) 0.0923(16) Uani 1 1 d D . . . .
H39 H -0.379171 0.371934 0.469429 0.111 Uiso 1 1 calc R U . A 1
C29 C 0.5175(6) 0.4165(2) 0.9894(4) 0.182(4) Uani 1 1 d . . . . .
H29 H 0.530504 0.409565 1.048988 0.218 Uiso 1 1 calc R U . . .
C37A C -0.2191(6) 0.3252(3) 0.4147(5) 0.067(2) Uani 0.6 1 d . . P B 1
H37A H -0.206853 0.312875 0.36549 0.08 Uiso 0.6 1 calc R U P B 1
C38A C -0.3039(8) 0.3409(3) 0.4045(5) 0.082(3) Uani 0.6 1 d D . P B 1
H38A H -0.349479 0.337704 0.350964 0.098 Uiso 0.6 1 calc R U P B 1
C32A C -0.0085(12) 0.2840(6) 0.5773(10) 0.062(4) Uani 0.5 1 d . . P C 1
H32A H -0.031501 0.281067 0.624752 0.074 Uiso 0.5 1 calc R U P C 1
C31A C 0.0725(15) 0.2662(5) 0.5808(10) 0.062(4) Uani 0.5 1 d . . P C 1
H31A H 0.101735 0.249105 0.631039 0.074 Uiso 0.5 1 calc R U P C 1
C35A C 0.0697(11) 0.2937(5) 0.4456(8) 0.047(3) Uani 0.5 1 d . . P C 1
H35A H 0.095048 0.296837 0.399729 0.056 Uiso 0.5 1 calc R U P C 1
C34A C -0.0149(14) 0.3135(6) 0.4360(9) 0.051(3) Uani 0.5 1 d . . P C 1
H34A H -0.043824 0.33111 0.386409 0.061 Uiso 0.5 1 calc R U P C 1
C40A C -0.2518(6) 0.3670(3) 0.5524(7) 0.083(4) Uani 0.6 1 d D . P B 1
H40A H -0.262206 0.382804 0.599371 0.099 Uiso 0.6 1 calc R U P B 1
C41A C -0.1688(6) 0.3490(3) 0.5595(5) 0.071(3) Uani 0.6 1 d D . P B 1
H41A H -0.123062 0.352712 0.612776 0.085 Uiso 0.6 1 calc R U P B 1
C46A C 0.2009(7) 0.1461(2) 0.4486(5) 0.086(3) Uani 0.6 1 d . . P D 1
H46A H 0.232387 0.135786 0.504968 0.104 Uiso 0.6 1 calc R U P D 1
C45A C 0.1564(8) 0.1134(2) 0.3866(5) 0.092(3) Uani 0.6 1 d . . P D 1
H45A H 0.156099 0.082293 0.402748 0.11 Uiso 0.6 1 calc R U P D 1
C42A C 0.1720(6) 0.2006(4) 0.3459(8) 0.071(3) Uani 0.6 1 d . . P D 1
H42A H 0.182693 0.230662 0.329467 0.085 Uiso 0.6 1 calc R U P D 1
C43A C 0.1299(9) 0.1721(5) 0.2822(9) 0.076(4) Uani 0.6 1 d . . P D 1
H43A H 0.111883 0.182596 0.224228 0.091 Uiso 0.6 1 calc R U P D 1
O1S O 0.0597(13) 0.5322(5) 0.0662(10) 0.256(8) Uani 0.5 1 d . . P E 1
C40B C -0.2475(8) 0.3807(5) 0.5331(11) 0.119(9) Uani 0.4 1 d D U P B 2
H40B H -0.254979 0.406068 0.566644 0.143 Uiso 0.4 1 calc R U P B 2
C31B C 0.0676(13) 0.2504(6) 0.5605(12) 0.080(6) Uani 0.5 1 d . . P C 2
H31B H 0.09026 0.225081 0.59696 0.096 Uiso 0.5 1 calc R U P C 2
C41B C -0.1576(11) 0.3623(4) 0.5443(12) 0.121(10) Uani 0.4 1 d D . P B 2
H41B H -0.107092 0.375176 0.585526 0.145 Uiso 0.4 1 calc R U P B 2
C37B C -0.2171(7) 0.3014(4) 0.4394(8) 0.100(6) Uani 0.4 1 d D . P B 2
H37B H -0.209051 0.274213 0.410782 0.12 Uiso 0.4 1 calc R U P B 2
C35B C 0.0829(11) 0.3072(5) 0.4735(8) 0.068(4) Uani 0.5 1 d . . P C 2
H35B H 0.119125 0.323368 0.446047 0.081 Uiso 0.5 1 calc R U P C 2
C34B C -0.0021(13) 0.3238(6) 0.4635(9) 0.065(4) Uani 0.5 1 d . . P C 2
H34B H -0.022394 0.34907 0.42613 0.078 Uiso 0.5 1 calc R U P C 2
C38B C -0.3081(13) 0.3230(3) 0.4303(8) 0.161(13) Uani 0.4 1 d D . P B 2
H38B H -0.359276 0.309059 0.39188 0.194 Uiso 0.4 1 calc R U P B 2
C32B C -0.0203(11) 0.2666(6) 0.5514(11) 0.103(7) Uani 0.5 1 d . . P C 2
H32B H -0.056277 0.250117 0.578658 0.123 Uiso 0.5 1 calc R U P C 2
C46B C 0.1280(11) 0.1630(5) 0.4396(8) 0.110(6) Uani 0.4 1 d . . P D 2
H46B H 0.109404 0.165957 0.489783 0.131 Uiso 0.4 1 calc R U P D 2
C45B C 0.0838(11) 0.1320(5) 0.3759(8) 0.108(6) Uani 0.4 1 d . . P D 2
H45B H 0.035651 0.114376 0.382588 0.13 Uiso 0.4 1 calc R U P D 2
C42B C 0.2102(9) 0.1914(6) 0.3595(11) 0.073(6) Uani 0.4 1 d . . P D 2
H42B H 0.247781 0.214021 0.347135 0.088 Uiso 0.4 1 calc R U P D 2
C43B C 0.1666(13) 0.1591(8) 0.2911(12) 0.081(6) Uani 0.4 1 d . . P D 2
H43B H 0.178451 0.161546 0.237342 0.098 Uiso 0.4 1 calc R U P D 2
O2S O 0.049(3) 0.4752(13) 0.0031(16) 0.55(2) Uani 0.5 1 d . U P F 2
C58 C 0.2891(4) 0.63498(17) 0.1696(3) 0.137(3) Uani 1 1 d G . . . .
C59 C 0.1996(4) 0.62622(17) 0.1198(3) 0.201(4) Uani 1 1 d G U . . .
H59 H 0.167675 0.6018 0.134995 0.242 Uiso 1 1 calc R U . . .
C60 C 0.1579(4) 0.6540(2) 0.0473(3) 0.254(5) Uani 1 1 d G U . . .
H60 H 0.09797 0.648109 0.013932 0.305 Uiso 1 1 calc R U . . .
C61 C 0.2056(5) 0.6905(2) 0.0245(3) 0.277(6) Uani 1 1 d G U . . .
H61 H 0.177673 0.709032 -0.023997 0.333 Uiso 1 1 calc R U . . .
C62 C 0.2951(5) 0.6992(2) 0.0743(4) 0.258(5) Uani 1 1 d G U . . .
H62 H 0.327081 0.723647 0.059138 0.31 Uiso 1 1 calc R U . . .
C63 C 0.3369(3) 0.6715(2) 0.1469(4) 0.240(6) Uani 1 1 d G U . . .
H63 H 0.396787 0.677338 0.180202 0.288 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Re1 C1 2.087(3) . ?
Re1 C3 2.089(2) . ?
Re1 C7 2.098(3) . ?
Re1 C2 2.098(3) . ?
Re1 C5 2.111(3) . ?
Re1 C6 2.116(3) . ?
Re1 C8 2.121(3) . ?
Re1 C4 2.121(3) . ?
Fe2 N2 2.168(2) 3_666 ?
Fe2 N2 2.168(2) . ?
Fe2 N14 2.208(3) . ?
Fe2 N14 2.208(3) 3_666 ?
Fe2 N13 2.250(3) . ?
Fe2 N13 2.250(3) 3_666 ?
Fe1 N3 2.139(2) 4_566 ?
Fe1 N1 2.141(2) . ?
Fe1 N12 2.202(3) . ?
Fe1 N11 2.222(2) . ?
Fe1 N10 2.238(3) . ?
Fe1 N9 2.251(3) . ?
N2 C2 1.145(3) . ?
N6 C6 1.145(4) . ?
N5 C5 1.134(4) . ?
N7 C7 1.141(4) . ?
N8 C8 1.137(4) . ?
N4 C4 1.133(4) . ?
N1 C1 1.145(3) . ?
N9 C9 1.337(4) . ?
N9 C13 1.339(4) . ?
N10 C24 1.338(4) . ?
N10 C20 1.341(4) . ?
N11 C31B 1.283(19) . ?
N11 C35B 1.310(16) . ?
N11 C35A 1.359(15) . ?
N11 C31A 1.366(18) . ?
N12 C42B 1.205(17) . ?
N12 C46A 1.313(7) . ?
N12 C42A 1.337(12) . ?
N12 C46B 1.416(11) . ?
N3 C3 1.144(3) . ?
N13 C57 1.330(4) . ?
N13 C53 1.336(5) . ?
N14 C68 1.337(4) . ?
N14 C64 1.340(4) . ?
C13 C12 1.377(5) . ?
C12 C11 1.384(5) . ?
C11 C10 1.381(5) . ?
C11 C14 1.477(5) . ?
C10 C9 1.365(5) . ?
C14 C15 1.364(6) . ?
C14 C19 1.378(5) . ?
C19 C18 1.390(6) . ?
C18 C17 1.337(8) . ?
C17 C16 1.346(7) . ?
C16 C15 1.374(6) . ?
C44 C43B 1.29(2) . ?
C44 C43A 1.372(15) . ?
C44 C45A 1.399(8) . ?
C44 C45B 1.411(11) . ?
C44 C47 1.490(5) . ?
C47 C52 1.371(5) . ?
C47 C48 1.376(5) . ?
C52 C51 1.390(6) . ?
C51 C50 1.353(6) . ?
C50 C49 1.360(6) . ?
C49 C48 1.372(5) . ?
C24 C23 1.362(5) . ?
C23 C22 1.385(5) . ?
C21 C20 1.365(5) . ?
C21 C22 1.386(5) . ?
C22 C25 1.486(5) . ?
C25 C30 1.373(6) . ?
C25 C26 1.379(5) . ?
C30 C29 1.386(7) . ?
C28 C27 1.356(7) . ?
C28 C29 1.371(8) . ?
C27 C26 1.370(6) . ?
C68 C67 1.363(5) . ?
C67 C66 1.385(5) . ?
C66 C65 1.372(5) . ?
C66 C69 1.481(5) . ?
C65 C64 1.372(5) . ?
C69 C70 1.364(6) . ?
C69 C74 1.375(5) . ?
C74 C73 1.378(6) . ?
C73 C72 1.338(8) . ?
C72 C71 1.350(8) . ?
C71 C70 1.406(7) . ?
C53 C54 1.379(6) . ?
C57 C56 1.369(5) . ?
C56 C55 1.364(7) . ?
C55 C54 1.351(7) . ?
C55 C58 1.491(5) . ?
C33 C34B 1.29(2) . ?
C33 C32A 1.348(18) . ?
C33 C32B 1.396(18) . ?
C33 C34A 1.42(2) . ?
C33 C36 1.487(4) . ?
C36 C41B 1.349(2) . ?
C36 C37B 1.351(2) . ?
C36 C41A 1.352(2) . ?
C36 C37A 1.397(8) . ?
C39 C38A 1.349(2) . ?
C39 C40B 1.3494(15) . ?
C39 C38B 1.351(2) . ?
C39 C40A 1.380(11) . ?
C37A C38A 1.344(13) . ?
C32A C31A 1.33(3) . ?
C35A C34A 1.39(3) . ?
C40A C41A 1.351(2) . ?
C46A C45A 1.384(11) . ?
C42A C43A 1.31(2) . ?
C40B C41B 1.442(16) . ?
C31B C32B 1.40(2) . ?
C37B C38B 1.50(2) . ?
C35B C34B 1.36(2) . ?
C46B C45B 1.368(15) . ?
C42B C43B 1.43(3) . ?
C58 C59 1.39 . ?
C58 C63 1.39 . ?
C59 C60 1.39 . ?
C60 C61 1.39 . ?
C61 C62 1.39 . ?
C62 C63 1.39 . ?

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
C1 Re1 C3 94.16(10) . . ?
C1 Re1 C7 145.66(11) . . ?
C3 Re1 C7 96.55(12) . . ?
C1 Re1 C2 95.91(10) . . ?
C3 Re1 C2 145.68(10) . . ?
C7 Re1 C2 93.37(12) . . ?
C1 Re1 C5 76.37(12) . . ?
C3 Re1 C5 69.65(10) . . ?
C7 Re1 C5 77.01(13) . . ?
C2 Re1 C5 144.66(10) . . ?
C1 Re1 C6 70.32(10) . . ?
C3 Re1 C6 76.26(10) . . ?
C7 Re1 C6 143.99(12) . . ?
C2 Re1 C6 76.47(10) . . ?
C5 Re1 C6 129.71(11) . . ?
C1 Re1 C8 143.54(11) . . ?
C3 Re1 C8 75.40(10) . . ?
C7 Re1 C8 70.80(12) . . ?
C2 Re1 C8 77.08(10) . . ?
C5 Re1 C8 128.62(12) . . ?
C6 Re1 C8 73.25(11) . . ?
C1 Re1 C4 75.70(10) . . ?
C3 Re1 C4 143.22(10) . . ?
C7 Re1 C4 76.25(12) . . ?
C2 Re1 C4 71.10(10) . . ?
C5 Re1 C4 73.59(11) . . ?
C6 Re1 C4 129.54(11) . . ?
C8 Re1 C4 132.09(11) . . ?
N2 Fe2 N2 180 3_666 . ?
N2 Fe2 N14 90.21(9) 3_666 . ?
N2 Fe2 N14 89.79(9) . . ?
N2 Fe2 N14 89.79(9) 3_666 3_666 ?
N2 Fe2 N14 90.21(9) . 3_666 ?
N14 Fe2 N14 180 . 3_666 ?
N2 Fe2 N13 90.38(10) 3_666 . ?
N2 Fe2 N13 89.63(10) . . ?
N14 Fe2 N13 91.68(10) . . ?
N14 Fe2 N13 88.33(10) 3_666 . ?
N2 Fe2 N13 89.62(10) 3_666 3_666 ?
N2 Fe2 N13 90.37(10) . 3_666 ?
N14 Fe2 N13 88.32(10) . 3_666 ?
N14 Fe2 N13 91.67(10) 3_666 3_666 ?
N13 Fe2 N13 180 . 3_666 ?
N3 Fe1 N1 178.56(10) 4_566 . ?
N3 Fe1 N12 90.15(10) 4_566 . ?
N1 Fe1 N12 91.10(10) . . ?
N3 Fe1 N11 91.65(9) 4_566 . ?
N1 Fe1 N11 89.06(9) . . ?
N12 Fe1 N11 90.24(11) . . ?
N3 Fe1 N10 88.83(9) 4_566 . ?
N1 Fe1 N10 89.93(9) . . ?
N12 Fe1 N10 178.46(10) . . ?
N11 Fe1 N10 88.63(9) . . ?
N3 Fe1 N9 90.63(9) 4_566 . ?
N1 Fe1 N9 88.51(9) . . ?
N12 Fe1 N9 96.55(11) . . ?
N11 Fe1 N9 172.83(10) . . ?
N10 Fe1 N9 84.62(10) . . ?
C2 N2 Fe2 166.7(2) . . ?
C1 N1 Fe1 175.3(2) . . ?
C9 N9 C13 115.6(3) . . ?
C9 N9 Fe1 118.7(2) . . ?
C13 N9 Fe1 123.6(2) . . ?
C24 N10 C20 115.7(3) . . ?
C24 N10 Fe1 120.1(2) . . ?
C20 N10 Fe1 124.0(2) . . ?
C31B N11 C35B 116.0(11) . . ?
C35A N11 C31A 113.6(10) . . ?
C31B N11 Fe1 120.4(8) . . ?
C35B N11 Fe1 123.5(7) . . ?
C35A N11 Fe1 120.9(7) . . ?
C31A N11 Fe1 125.4(8) . . ?
C46A N12 C42A 112.9(7) . . ?
C42B N12 C46B 114.4(9) . . ?
C42B N12 Fe1 124.4(8) . . ?
C46A N12 Fe1 123.7(4) . . ?
C42A N12 Fe1 123.0(6) . . ?
C46B N12 Fe1 118.2(5) . . ?
C3 N3 Fe1 173.1(2) . 4_565 ?
C57 N13 C53 114.5(3) . . ?
C57 N13 Fe2 121.9(2) . . ?
C53 N13 Fe2 123.4(3) . . ?
C68 N14 C64 115.4(3) . . ?
C68 N14 Fe2 121.7(2) . . ?
C64 N14 Fe2 123.0(2) . . ?
N1 C1 Re1 177.5(2) . . ?
N5 C5 Re1 177.3(3) . . ?
N3 C3 Re1 176.5(2) . . ?
N7 C7 Re1 178.3(3) . . ?
N8 C8 Re1 177.8(3) . . ?
N2 C2 Re1 177.1(2) . . ?
N6 C6 Re1 178.2(3) . . ?
N4 C4 Re1 178.2(3) . . ?
N9 C13 C12 123.2(3) . . ?
C13 C12 C11 120.7(3) . . ?
C10 C11 C12 115.7(3) . . ?
C10 C11 C14 121.0(3) . . ?
C12 C11 C14 123.3(3) . . ?
C9 C10 C11 120.3(3) . . ?
N9 C9 C10 124.3(3) . . ?
C15 C14 C19 117.3(4) . . ?
C15 C14 C11 120.3(3) . . ?
C19 C14 C11 122.4(4) . . ?
C14 C19 C18 120.5(5) . . ?
C17 C18 C19 120.5(5) . . ?
C18 C17 C16 119.6(5) . . ?
C17 C16 C15 120.7(6) . . ?
C14 C15 C16 121.2(5) . . ?
C43A C44 C45A 113.2(7) . . ?
C43B C44 C45B 113.5(10) . . ?
C43B C44 C47 125.6(9) . . ?
C43A C44 C47 122.8(7) . . ?
C45A C44 C47 123.3(4) . . ?
C45B C44 C47 119.2(5) . . ?
C52 C47 C48 118.1(4) . . ?
C52 C47 C44 120.8(4) . . ?
C48 C47 C44 121.1(3) . . ?
C47 C52 C51 120.7(4) . . ?
C50 C51 C52 119.9(4) . . ?
C51 C50 C49 120.1(4) . . ?
C50 C49 C48 120.1(4) . . ?
C49 C48 C47 121.1(4) . . ?
N10 C24 C23 123.9(3) . . ?
C24 C23 C22 120.3(3) . . ?
C20 C21 C22 120.1(3) . . ?
C23 C22 C21 116.1(3) . . ?
C23 C22 C25 121.3(3) . . ?
C21 C22 C25 122.5(3) . . ?
N10 C20 C21 123.9(3) . . ?
C30 C25 C26 118.0(4) . . ?
C30 C25 C22 120.9(4) . . ?
C26 C25 C22 121.0(3) . . ?
C25 C30 C29 120.4(5) . . ?
C27 C28 C29 119.5(5) . . ?
C28 C27 C26 120.3(5) . . ?
C27 C26 C25 121.4(4) . . ?
N14 C68 C67 124.0(3) . . ?
C68 C67 C66 120.5(3) . . ?
C65 C66 C67 115.7(3) . . ?
C65 C66 C69 120.9(3) . . ?
C67 C66 C69 123.3(3) . . ?
C64 C65 C66 120.7(3) . . ?
N14 C64 C65 123.6(3) . . ?
C70 C69 C74 118.5(4) . . ?
C70 C69 C66 120.2(4) . . ?
C74 C69 C66 121.4(4) . . ?
C69 C74 C73 121.4(5) . . ?
C72 C73 C74 119.4(5) . . ?
C73 C72 C71 121.2(6) . . ?
C72 C71 C70 119.9(6) . . ?
C69 C70 C71 119.6(5) . . ?
N13 C53 C54 123.9(4) . . ?
N13 C57 C56 124.1(4) . . ?
C55 C56 C57 120.9(5) . . ?
C54 C55 C56 115.9(4) . . ?
C54 C55 C58 122.3(6) . . ?
C56 C55 C58 121.8(5) . . ?
C55 C54 C53 120.8(5) . . ?
C34B C33 C32B 112.2(10) . . ?
C32A C33 C34A 118.5(11) . . ?
C34B C33 C36 122.7(8) . . ?
C32A C33 C36 121.3(7) . . ?
C32B C33 C36 125.0(7) . . ?
C34A C33 C36 120.1(8) . . ?
C41B C36 C37B 125.5(10) . . ?
C41A C36 C37A 113.6(6) . . ?
C41B C36 C33 120.2(8) . . ?
C37B C36 C33 113.9(7) . . ?
C41A C36 C33 123.1(5) . . ?
C37A C36 C33 123.1(5) . . ?
C40B C39 C38B 118.2(11) . . ?
C38A C39 C40A 120.3(7) . . ?
C28 C29 C30 120.3(5) . . ?
C38A C37A C36 124.9(8) . . ?
C37A C38A C39 117.9(8) . . ?
C31A C32A C33 118.5(13) . . ?
C32A C31A N11 127.5(15) . . ?
N11 C35A C34A 123.0(13) . . ?
C35A C34A C33 118.8(14) . . ?
C41A C40A C39 118.9(8) . . ?
C40A C41A C36 124.0(8) . . ?
N12 C46A C45A 123.6(6) . . ?
C46A C45A C44 120.3(6) . . ?
C43A C42A N12 126.5(10) . . ?
C42A C43A C44 121.1(10) . . ?
C39 C40B C41B 120.3(13) . . ?
N11 C31B C32B 120.7(16) . . ?
C36 C41B C40B 118.9(13) . . ?
C36 C37B C38B 112.0(10) . . ?
N11 C35B C34B 124.5(14) . . ?
C33 C34B C35B 123.4(14) . . ?
C39 C38B C37B 124.5(13) . . ?
C33 C32B C31B 122.8(14) . . ?
C45B C46B N12 122.5(9) . . ?
C46B C45B C44 119.3(9) . . ?
N12 C42B C43B 123.8(15) . . ?
C44 C43B C42B 123.8(15) . . ?
C59 C58 C63 120 . . ?
C59 C58 C55 119.6(4) . . ?
C63 C58 C55 120.4(4) . . ?
C60 C59 C58 120 . . ?
C59 C60 C61 120 . . ?
C62 C61 C60 120 . . ?
C61 C62 C63 120 . . ?
C62 C63 C58 120 . . ?


