# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1_Fe(3-bpp)2(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2073012'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1_Fe(3-bpp)2(ClO4)2 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: Low-order reflections have been omitted from the least-squares refinement.
;
# Added during the CSD deposition process: Thursday 25 March 2021 09:12 AM
# end Validation Reply Form


_audit_creation_date             2021-02-22T11:55:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
'bis(2,6-bis(1H-pyrazol-3-yl)pyridine)-iron(II) diperchlorate solvate'
_chemical_formula_moiety         
'C22 H18 Fe N10, 2(Cl O4), H2 O0.75, 0.5(C H4 O), 1.5(H2 O), 0.25(O)'
_chemical_formula_sum            'C22.50 H25 Cl2 Fe N10 O11'
_chemical_formula_weight         738.27
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   8.2930(5)
_cell_length_b                   8.3598(6)
_cell_length_c                   21.9377(13)
_cell_angle_alpha                81.870(6)
_cell_angle_beta                 89.641(6)
_cell_angle_gamma                89.552(6)
_cell_volume                     1505.54(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.54
_cell_measurement_wavelength     0.71075

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop, and cooled at 90 K.
;

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

_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_T_max  0.9296

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

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14694
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6865
_reflns_number_gt                5633
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+6.6260P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6865
_refine_ls_number_parameters     518
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.101

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

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9910(6)
 0.0090(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 Cl1A-O12A \\sim Cl1A-O11A \\sim Cl1A-O13A \\sim Cl1A-O14A
 with sigma of 0.02
 O12A-O13A \\sim O11A-O14A \\sim O12A-O14A \\sim O11A-O13A \\sim O12A-O11A
\\sim O13A-O14A
 with sigma of 0.04
 Cl1B-O11B \\sim Cl1B-O13B \\sim Cl1B-O12B \\sim Cl1B-O14B
 with sigma of 0.02
 O11B-O12B \\sim O13B-O14B \\sim O11B-O14B \\sim O13B-O12B \\sim O11B-O13B
\\sim O12B-O14B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cl1B \\sim O11B \\sim O13B \\sim O12B \\sim O14B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Cl1A \\sim O12A \\sim O11A \\sim O13A \\sim O14A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(O11B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Cl1A, O12A, O11A, O13A, O14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1B, O11B, O13B, O12B, O14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl1B)=Sof(O11B)=Sof(O13B)=Sof(O12B)=Sof(O14B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O12A)=Sof(O11A)=Sof(O13A)=Sof(O14A)=FVAR(1)
 Fixed Sof: O1B(0.75) O4(0.5) H4(0.5) O22A(0.5) O2(0.5) H2A(0.5) H2B(0.5)
 O21B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) O22B(0.5) O21A(0.5) O1A(0.25)
7.a Free rotating group:
 O1B(H1BA,H1BB), O3(H3A,H3B), O2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N9(H9), N7(H7), N8(H8), C12(H12), C21(H21), C10(H10A), C11(H11),
 C13(H13), C2(H2), C22(H22), C1(H1), C7(H7A), C6(H6), C18(H18), C5(H5),
 C16(H16), C17(H17)
7.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
7.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_ccdc_disorder                   
;
Two perchlorate anions are disordered at two positions with occupations 0.50/0.50 
and 0.55/0.44.
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Fe1 Fe 0.85399(8) 0.01870(8) 0.75226(3) 0.01421(19) Uani 1 1 d . . . . .
Cl2 Cl 1.2635(2) -0.3242(3) 0.93519(12) 0.0677(7) Uani 1 1 d . . . . .
O1B O 0.4305(10) 0.0711(8) 0.8725(3) 0.0475(17) Uani 0.75 1 d G . P A 1
H1BA H 0.42118 0.152422 0.893004 0.071 Uiso 1 1 d G U . A 1
H1BB H 0.451108 -0.011244 0.90029 0.071 Uiso 1 1 d G U . A 1
O4 O 1.2457(14) 0.5429(16) 0.5675(5) 0.068(3) Uani 0.5 1 d . . P B 2
H4 H 1.245075 0.450803 0.556396 0.102 Uiso 0.5 1 calc R U P B 2
O3 O 0.9971(6) 0.4753(7) 0.6399(2) 0.0548(14) Uani 1 1 d G . . C 1
H3A H 1.084665 0.470571 0.61819 0.082 Uiso 1 1 d G U . C 1
H3B H 0.920039 0.487774 0.612892 0.082 Uiso 1 1 d G U . C 1
O22A O 1.1283(16) -0.2705(18) 0.8961(7) 0.070(4) Uani 0.5 1 d . . P D 1
O2 O 0.5121(12) 0.3243(11) 0.9246(4) 0.039(2) Uani 0.5 1 d G . P E 1
H2A H 0.561218 0.318683 0.959824 0.059 Uiso 0.5 1 d G U P E 1
H2B H 0.431996 0.390698 0.927483 0.059 Uiso 0.5 1 d G U P E 1
O23 O 1.3486(13) -0.3866(16) 0.8891(6) 0.179(5) Uani 1 1 d . . . F 1
O21B O 1.219(3) -0.461(2) 0.9697(10) 0.136(11) Uani 0.5 1 d . . P D 1
N10 N 0.7228(5) -0.2938(5) 0.7129(2) 0.0266(10) Uani 1 1 d . . . . .
H10 H 0.734263 -0.268354 0.672756 0.032 Uiso 1 1 calc R U . . .
N2 N 0.8850(6) 0.0747(5) 0.6645(2) 0.0277(11) Uani 1 1 d . . . . .
N5 N 0.8267(5) -0.0438(6) 0.8393(2) 0.0270(10) Uani 1 1 d . . . . .
N9 N 1.0006(5) 0.3538(5) 0.7607(2) 0.0252(10) Uani 1 1 d . . . . .
H9 H 1.014734 0.388136 0.721215 0.03 Uiso 1 1 calc R U . . .
N7 N 1.1846(6) -0.1438(6) 0.7785(3) 0.0428(15) Uani 1 1 d . . . . .
H7 H 1.174906 -0.168641 0.818643 0.051 Uiso 1 1 calc R U . . .
N1 N 1.0730(5) -0.0612(5) 0.7424(2) 0.0262(10) Uani 1 1 d . . . . .
N6 N 0.7641(5) -0.1973(5) 0.7543(2) 0.0209(9) Uani 1 1 d . . . . .
N4 N 0.9334(5) 0.2117(5) 0.7833(2) 0.0200(9) Uani 1 1 d . . . . .
N8 N 0.5079(6) 0.1560(6) 0.7564(3) 0.0341(12) Uani 1 1 d . . . . .
H8 H 0.485889 0.132367 0.795938 0.041 Uiso 1 1 calc R U . . .
N3 N 0.6465(5) 0.1208(5) 0.7288(2) 0.0254(10) Uani 1 1 d . . . . .
C4 C 1.0262(8) 0.0370(7) 0.6394(3) 0.0376(16) Uani 1 1 d . . . . .
C20 C 0.7292(6) -0.2791(6) 0.8097(3) 0.0262(12) Uani 1 1 d . . . . .
C19 C 0.7658(7) -0.1922(7) 0.8602(3) 0.0315(13) Uani 1 1 d . . . . .
C12 C 1.0437(7) 0.4374(7) 0.8066(3) 0.0358(15) Uani 1 1 d . . . . .
H12 H 1.091789 0.5412 0.801576 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6642(6) -0.4301(6) 0.8020(3) 0.0348(15) Uani 1 1 d . . . . .
H21 H 0.629105 -0.512511 0.833504 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4779(8) 0.2498(7) 0.6563(4) 0.0412(16) Uani 1 1 d . . . . .
H10A H 0.435389 0.298209 0.617938 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6279(7) 0.1777(7) 0.6678(3) 0.0322(13) Uani 1 1 d . . . . .
C11 C 0.4058(7) 0.2356(7) 0.7124(4) 0.0423(18) Uani 1 1 d . . . . .
H11 H 0.300804 0.274402 0.720281 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9358(7) 0.2063(7) 0.8453(3) 0.0296(13) Uani 1 1 d . . . . .
C3 C 1.1318(7) -0.0492(7) 0.6848(3) 0.0389(16) Uani 1 1 d . . . . .
C13 C 1.0059(8) 0.3465(8) 0.8613(3) 0.0392(15) Uani 1 1 d . . . . .
H13 H 1.023283 0.372415 0.901525 0.047 Uiso 1 1 calc R U . . .
C2 C 1.2855(8) -0.1259(8) 0.6868(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 1.35519 -0.134224 0.652824 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6620(7) -0.4338(7) 0.7406(3) 0.0352(15) Uani 1 1 d . . . . .
H22 H 0.624178 -0.519947 0.720721 0.042 Uiso 1 1 calc R U . . .
C1 C 1.3132(8) -0.1840(8) 0.7458(5) 0.062(3) Uani 1 1 d . . . . .
H1 H 1.406021 -0.242565 0.761643 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7924(11) 0.1961(8) 0.5657(3) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.710501 0.249481 0.540268 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9374(12) 0.1592(10) 0.5421(4) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.956651 0.189 0.499302 0.077 Uiso 1 1 calc R U . . .
C15 C 0.8695(7) 0.0576(8) 0.8786(3) 0.0335(13) Uani 1 1 d . . . . .
C18 C 0.7456(8) -0.2414(9) 0.9223(3) 0.0477(18) Uani 1 1 d . . . . .
H18 H 0.704201 -0.345482 0.936973 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0557(11) 0.0817(10) 0.5772(4) 0.055(2) Uani 1 1 d . . . . .
H5 H 1.15657 0.058552 0.559483 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8490(9) 0.0143(10) 0.9422(3) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.877027 0.086213 0.970243 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7677(8) 0.1515(7) 0.6303(3) 0.0325(13) Uani 1 1 d . . . . .
C17 C 0.7864(10) -0.1371(11) 0.9629(3) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.771353 -0.169472 1.005788 0.074 Uiso 1 1 calc R U . . .
C23 C 1.1440(19) 0.5491(17) 0.6078(8) 0.054(4) Uani 0.5 1 d . . P B 2
H23A H 1.099841 0.6591 0.604504 0.08 Uiso 0.5 1 calc R U P B 2
H23B H 1.193619 0.519848 0.648275 0.08 Uiso 0.5 1 calc R U P B 2
H23C H 1.056964 0.473483 0.602782 0.08 Uiso 0.5 1 calc R U P B 2
Cl1A Cl 0.6570(15) -0.3002(13) 0.5548(5) 0.096(4) Uani 0.55(3) 1 d D U P G 1
O12A O 0.606(2) -0.227(3) 0.4971(9) 0.090(7) Uani 0.55(3) 1 d D U P G 1
O11A O 0.7788(17) -0.217(2) 0.5809(6) 0.057(4) Uani 0.55(3) 1 d D U P G 1
O13A O 0.742(3) -0.444(2) 0.5436(11) 0.122(7) Uani 0.55(3) 1 d D U P G 1
O14A O 0.530(3) -0.349(3) 0.5962(7) 0.102(7) Uani 0.55(3) 1 d D U P G 1
Cl1B Cl 0.6375(8) -0.2973(8) 0.5547(3) 0.027(2) Uani 0.45(3) 1 d D U P G 2
O11B O 0.727(2) -0.186(2) 0.5823(9) 0.054(5) Uani 0.45(3) 1 d D U P G 2
O13B O 0.672(3) -0.4533(17) 0.5837(13) 0.101(10) Uani 0.45(3) 1 d D U P G 2
O12B O 0.655(3) -0.280(4) 0.4918(7) 0.087(8) Uani 0.45(3) 1 d D U P G 2
O14B O 0.4736(16) -0.265(3) 0.5678(12) 0.102(7) Uani 0.45(3) 1 d D U P G 2
O22B O 1.1575(17) -0.1825(19) 0.9178(6) 0.073(4) Uani 0.5 1 d . . P D 2
O21A O 1.189(4) -0.384(2) 0.9930(11) 0.171(14) Uani 0.5 1 d . . P D 2
O24 O 1.3700(11) -0.2239(10) 0.9590(4) 0.108(3) Uani 1 1 d . . . H 1
O1A O 0.487(3) 0.125(5) 0.9088(12) 0.097(13) Uani 0.25 1 d . . P I 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
Fe1 N2 1.931(5) . ?
Fe1 N5 1.919(5) . ?
Fe1 N1 1.952(4) . ?
Fe1 N6 1.953(4) . ?
Fe1 N4 1.958(4) . ?
Fe1 N3 1.954(4) . ?
Cl2 O22A 1.445(12) . ?
Cl2 O23 1.387(10) . ?
Cl2 O21B 1.330(14) . ?
Cl2 O22B 1.477(13) . ?
Cl2 O21A 1.434(19) . ?
Cl2 O24 1.377(9) . ?
O1B H1BA 0.87 . ?
O1B H1BB 0.8698 . ?
O4 H4 0.84 . ?
O4 C23 1.224(18) . ?
O3 H3A 0.8699 . ?
O3 H3B 0.8697 . ?
O2 H2A 0.8706 . ?
O2 H2B 0.8701 . ?
N10 H10 0.88 . ?
N10 N6 1.345(6) . ?
N10 C22 1.341(7) . ?
N2 C4 1.346(7) . ?
N2 C8 1.336(8) . ?
N5 C19 1.360(7) . ?
N5 C15 1.343(7) . ?
N9 H9 0.88 . ?
N9 N4 1.344(6) . ?
N9 C12 1.357(7) . ?
N7 H7 0.88 . ?
N7 N1 1.343(7) . ?
N7 C1 1.349(9) . ?
N1 C3 1.343(8) . ?
N6 C20 1.339(7) . ?
N4 C14 1.355(7) . ?
N8 H8 0.88 . ?
N8 N3 1.346(6) . ?
N8 C11 1.382(8) . ?
N3 C9 1.364(7) . ?
C4 C3 1.441(10) . ?
C4 C5 1.384(10) . ?
C20 C19 1.443(9) . ?
C20 C21 1.409(8) . ?
C19 C18 1.377(9) . ?
C12 H12 0.95 . ?
C12 C13 1.362(9) . ?
C21 H21 0.95 . ?
C21 C22 1.351(9) . ?
C10 H10A 0.95 . ?
C10 C9 1.387(8) . ?
C10 C11 1.354(10) . ?
C9 C8 1.450(9) . ?
C11 H11 0.95 . ?
C14 C13 1.402(8) . ?
C14 C15 1.460(8) . ?
C3 C2 1.420(9) . ?
C13 H13 0.95 . ?
C2 H2 0.95 . ?
C2 C1 1.337(12) . ?
C22 H22 0.95 . ?
C1 H1 0.95 . ?
C7 H7A 0.95 . ?
C7 C6 1.357(12) . ?
C7 C8 1.427(9) . ?
C6 H6 0.95 . ?
C6 C5 1.353(12) . ?
C15 C16 1.401(9) . ?
C18 H18 0.95 . ?
C18 C17 1.375(11) . ?
C5 H5 0.95 . ?
C16 H16 0.95 . ?
C16 C17 1.387(11) . ?
C17 H17 0.95 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
Cl1A O12A 1.392(12) . ?
Cl1A O11A 1.401(11) . ?
Cl1A O13A 1.441(12) . ?
Cl1A O14A 1.411(12) . ?
Cl1B O11B 1.401(13) . ?
Cl1B O13B 1.397(12) . ?
Cl1B O12B 1.373(13) . ?
Cl1B O14B 1.420(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 79.0(2) . . ?
N2 Fe1 N6 99.54(19) . . ?
N2 Fe1 N4 101.88(19) . . ?
N2 Fe1 N3 79.3(2) . . ?
N5 Fe1 N2 178.1(2) . . ?
N5 Fe1 N1 99.6(2) . . ?
N5 Fe1 N6 79.2(2) . . ?
N5 Fe1 N4 79.37(19) . . ?
N5 Fe1 N3 102.1(2) . . ?
N1 Fe1 N6 91.90(18) . . ?
N1 Fe1 N4 91.75(18) . . ?
N1 Fe1 N3 158.3(2) . . ?
N6 Fe1 N4 158.57(18) . . ?
N6 Fe1 N3 91.84(18) . . ?
N3 Fe1 N4 92.54(18) . . ?
O23 Cl2 O22A 94.3(8) . . ?
O21B Cl2 O22A 106.8(10) . . ?
O21B Cl2 O23 100.1(14) . . ?
O21B Cl2 O24 119.0(8) . . ?
O21A Cl2 O22B 98.1(10) . . ?
O24 Cl2 O22A 125.0(7) . . ?
O24 Cl2 O23 105.3(7) . . ?
H1BA O1B H1BB 104.5 . . ?
C23 O4 H4 109.5 . . ?
H3A O3 H3B 104.5 . . ?
H2A O2 H2B 104.4 . . ?
N6 N10 H10 124.4 . . ?
C22 N10 H10 124.4 . . ?
C22 N10 N6 111.2(5) . . ?
C4 N2 Fe1 118.8(4) . . ?
C8 N2 Fe1 119.7(4) . . ?
C8 N2 C4 121.4(5) . . ?
C19 N5 Fe1 119.0(4) . . ?
C15 N5 Fe1 120.0(4) . . ?
C15 N5 C19 121.0(5) . . ?
N4 N9 H9 124.4 . . ?
N4 N9 C12 111.2(5) . . ?
C12 N9 H9 124.4 . . ?
N1 N7 H7 124 . . ?
N1 N7 C1 112.0(7) . . ?
C1 N7 H7 124 . . ?
N7 N1 Fe1 136.8(4) . . ?
N7 N1 C3 105.8(5) . . ?
C3 N1 Fe1 117.1(4) . . ?
N10 N6 Fe1 136.7(4) . . ?
C20 N6 Fe1 117.1(4) . . ?
C20 N6 N10 106.2(4) . . ?
N9 N4 Fe1 138.2(4) . . ?
N9 N4 C14 105.3(4) . . ?
C14 N4 Fe1 116.3(4) . . ?
N3 N8 H8 125.7 . . ?
N3 N8 C11 108.7(5) . . ?
C11 N8 H8 125.7 . . ?
N8 N3 Fe1 138.0(4) . . ?
N8 N3 C9 105.9(5) . . ?
C9 N3 Fe1 116.1(4) . . ?
N2 C4 C3 111.5(5) . . ?
N2 C4 C5 120.5(7) . . ?
C5 C4 C3 128.0(7) . . ?
N6 C20 C19 113.7(5) . . ?
N6 C20 C21 109.1(5) . . ?
C21 C20 C19 137.2(6) . . ?
N5 C19 C20 111.0(5) . . ?
N5 C19 C18 120.5(6) . . ?
C18 C19 C20 128.5(6) . . ?
N9 C12 H12 126 . . ?
N9 C12 C13 108.1(5) . . ?
C13 C12 H12 126 . . ?
C20 C21 H21 127.1 . . ?
C22 C21 C20 105.9(5) . . ?
C22 C21 H21 127.1 . . ?
C9 C10 H10A 127.9 . . ?
C11 C10 H10A 127.9 . . ?
C11 C10 C9 104.2(6) . . ?
N3 C9 C10 111.4(6) . . ?
N3 C9 C8 113.8(5) . . ?
C10 C9 C8 134.8(6) . . ?
N8 C11 H11 125.1 . . ?
C10 C11 N8 109.8(5) . . ?
C10 C11 H11 125.1 . . ?
N4 C14 C13 110.5(5) . . ?
N4 C14 C15 113.6(5) . . ?
C13 C14 C15 135.9(6) . . ?
N1 C3 C4 113.4(5) . . ?
N1 C3 C2 108.5(7) . . ?
C2 C3 C4 138.2(7) . . ?
C12 C13 C14 104.9(5) . . ?
C12 C13 H13 127.5 . . ?
C14 C13 H13 127.5 . . ?
C3 C2 H2 126.6 . . ?
C1 C2 C3 106.7(7) . . ?
C1 C2 H2 126.6 . . ?
N10 C22 C21 107.7(5) . . ?
N10 C22 H22 126.2 . . ?
C21 C22 H22 126.1 . . ?
N7 C1 H1 126.5 . . ?
C2 C1 N7 107.1(7) . . ?
C2 C1 H1 126.5 . . ?
C6 C7 H7A 121.3 . . ?
C6 C7 C8 117.4(8) . . ?
C8 C7 H7A 121.3 . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.6(8) . . ?
C5 C6 H6 118.7 . . ?
N5 C15 C14 110.6(5) . . ?
N5 C15 C16 120.7(6) . . ?
C16 C15 C14 128.7(6) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.8(7) . . ?
C17 C18 H18 120.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(8) . . ?
C6 C5 H5 120.8 . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 H16 121.1 . . ?
N2 C8 C9 111.0(5) . . ?
N2 C8 C7 119.6(6) . . ?
C7 C8 C9 129.4(6) . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12A Cl1A O11A 114.5(11) . . ?
O12A Cl1A O13A 105.1(11) . . ?
O12A Cl1A O14A 114.1(12) . . ?
O11A Cl1A O13A 101.2(11) . . ?
O11A Cl1A O14A 113.2(9) . . ?
O14A Cl1A O13A 107.4(11) . . ?
O11B Cl1B O14B 105.4(11) . . ?
O13B Cl1B O11B 109.2(10) . . ?
O13B Cl1B O14B 107.1(12) . . ?
O12B Cl1B O11B 113.4(13) . . ?
O12B Cl1B O13B 113.4(13) . . ?
O12B Cl1B O14B 107.8(11) . . ?

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
Fe1 N2 C4 C3 2.5(6) . . . . ?
Fe1 N2 C4 C5 -177.0(5) . . . . ?
Fe1 N2 C8 C9 -1.2(6) . . . . ?
Fe1 N2 C8 C7 178.6(4) . . . . ?
Fe1 N5 C19 C20 -0.7(6) . . . . ?
Fe1 N5 C19 C18 179.6(5) . . . . ?
Fe1 N5 C15 C14 -0.9(7) . . . . ?
Fe1 N5 C15 C16 179.4(5) . . . . ?
Fe1 N1 C3 C4 5.8(6) . . . . ?
Fe1 N1 C3 C2 -175.0(4) . . . . ?
Fe1 N6 C20 C19 -0.4(6) . . . . ?
Fe1 N6 C20 C21 179.2(3) . . . . ?
Fe1 N4 C14 C13 175.7(4) . . . . ?
Fe1 N4 C14 C15 -3.1(6) . . . . ?
Fe1 N3 C9 C10 -179.0(4) . . . . ?
Fe1 N3 C9 C8 0.3(6) . . . . ?
N10 N6 C20 C19 -179.8(4) . . . . ?
N10 N6 C20 C21 -0.1(5) . . . . ?
N2 C4 C3 N1 -5.2(7) . . . . ?
N2 C4 C3 C2 175.9(7) . . . . ?
N2 C4 C5 C6 -2.2(10) . . . . ?
N5 C19 C18 C17 0.7(10) . . . . ?
N5 C15 C16 C17 1.3(11) . . . . ?
N9 N4 C14 C13 -0.2(6) . . . . ?
N9 N4 C14 C15 -179.0(5) . . . . ?
N9 C12 C13 C14 -1.0(7) . . . . ?
N7 N1 C3 C4 180.0(5) . . . . ?
N7 N1 C3 C2 -0.8(6) . . . . ?
N1 N7 C1 C2 0.2(7) . . . . ?
N1 C3 C2 C1 1.0(7) . . . . ?
N6 N10 C22 C21 -0.4(6) . . . . ?
N6 C20 C19 N5 0.7(7) . . . . ?
N6 C20 C19 C18 -179.6(6) . . . . ?
N6 C20 C21 C22 -0.1(6) . . . . ?
N4 N9 C12 C13 0.9(6) . . . . ?
N4 C14 C13 C12 0.8(7) . . . . ?
N4 C14 C15 N5 2.5(7) . . . . ?
N4 C14 C15 C16 -177.8(6) . . . . ?
N8 N3 C9 C10 0.2(6) . . . . ?
N8 N3 C9 C8 179.5(5) . . . . ?
N3 N8 C11 C10 0.7(7) . . . . ?
N3 C9 C8 N2 0.5(7) . . . . ?
N3 C9 C8 C7 -179.1(6) . . . . ?
C4 N2 C8 C9 179.7(5) . . . . ?
C4 N2 C8 C7 -0.5(8) . . . . ?
C4 C3 C2 C1 179.9(7) . . . . ?
C20 C19 C18 C17 -178.9(7) . . . . ?
C20 C21 C22 N10 0.3(6) . . . . ?
C19 N5 C15 C14 178.2(5) . . . . ?
C19 N5 C15 C16 -1.5(9) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C19 C18 C17 C16 -0.9(12) . . . . ?
C12 N9 N4 Fe1 -174.9(4) . . . . ?
C12 N9 N4 C14 -0.4(6) . . . . ?
C21 C20 C19 N5 -178.8(6) . . . . ?
C21 C20 C19 C18 0.9(11) . . . . ?
C10 C9 C8 N2 179.6(6) . . . . ?
C10 C9 C8 C7 -0.1(11) . . . . ?
C9 C10 C11 N8 -0.6(7) . . . . ?
C11 N8 N3 Fe1 178.4(4) . . . . ?
C11 N8 N3 C9 -0.5(6) . . . . ?
C11 C10 C9 N3 0.3(7) . . . . ?
C11 C10 C9 C8 -178.8(6) . . . . ?
C14 C15 C16 C17 -178.4(7) . . . . ?
C3 C4 C5 C6 178.3(6) . . . . ?
C3 C2 C1 N7 -0.7(8) . . . . ?
C13 C14 C15 N5 -175.8(7) . . . . ?
C13 C14 C15 C16 3.9(12) . . . . ?
C22 N10 N6 Fe1 -178.8(4) . . . . ?
C22 N10 N6 C20 0.4(6) . . . . ?
C1 N7 N1 Fe1 172.8(5) . . . . ?
C1 N7 N1 C3 0.4(6) . . . . ?
C7 C6 C5 C4 0.7(11) . . . . ?
C6 C7 C8 N2 -0.9(9) . . . . ?
C6 C7 C8 C9 178.8(6) . . . . ?
C15 N5 C19 C20 -179.8(5) . . . . ?
C15 N5 C19 C18 0.5(9) . . . . ?
C15 C14 C13 C12 179.1(7) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C5 C4 C3 N1 174.3(6) . . . . ?
C5 C4 C3 C2 -4.6(12) . . . . ?
C8 N2 C4 C3 -178.4(5) . . . . ?
C8 N2 C4 C5 2.1(8) . . . . ?
C8 C7 C6 C5 0.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9910(6)
2 0.0090(6)

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2_Fe(3-bpp)2(ReO4)2
_database_code_depnum_ccdc_archive 'CCDC 2073013'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_2_Fe(3-bpp)2(ReO4)2 
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From Re2            -2.61 eA-3
RESPONSE: The residual electronic density is due to unresolved disorder.
;
# Added during the CSD deposition process: Thursday 25 March 2021 09:12 AM
# end Validation Reply Form


_audit_creation_date             2021-02-22T13:54:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
'bis(2,6-bis(1H-pyrazol-3-yl)pyridine)-iron(II) diperrhenate hydrate'
_chemical_formula_moiety         '2(O4 Re), C22 H18 Fe N10, 3(H2 O)'
_chemical_formula_sum            'C22 H24 Fe N10 O11 Re2'
_chemical_formula_weight         1032.76
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   11.6404(4)
_cell_length_b                   11.8143(4)
_cell_length_c                   11.9919(4)
_cell_angle_alpha                107.9610(10)
_cell_angle_beta                 99.9260(10)
_cell_angle_gamma                91.0420(10)
_cell_volume                     1540.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.446
_cell_measurement_theta_max      27.5
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100um Cryoloop, and cooled at 250K.
;

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

_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2012/1 (Bruker,2012) was used for absorption correction.
        wR2(int) was 0.0683 before and 0.0390 after correction.
        The Ratio of minimum to maximum transmission is 0.6384.
        The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  0.7456
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.488

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      250
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_orient_matrix_ub_11      0.057237
_diffrn_orient_matrix_ub_12      -0.061044
_diffrn_orient_matrix_ub_13      -0.023429
_diffrn_orient_matrix_ub_21      -0.033088
_diffrn_orient_matrix_ub_22      -0.013256
_diffrn_orient_matrix_ub_23      -0.086104
_diffrn_orient_matrix_ub_31      0.057267
_diffrn_orient_matrix_ub_32      0.063729
_diffrn_orient_matrix_ub_33      -0.000828
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_number            38720
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             7089
_reflns_number_gt                5766
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.18C integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_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)+(0.0301P)²+17.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7089
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.14
_refine_diff_density_min         -2.62
_refine_diff_density_rms         0.186

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

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O1(H1A,H1B), O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N9(H9), N10(H10), C2(H2), C1(H1), C10(H10A), C21(H21),
 C11(H11), C22(H22), C12(H12), C5(H5), C13(H13), C16(H16), C7(H7A), C17(H17),
 C18(H18), C6(H6)
;

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
Re Re -1.0185 7.231 '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 0.32735(3) 0.32955(3) -0.05236(2) 0.02933(9) Uani 1 1 d . . . . .
Re2 Re 0.20668(3) 1.03823(3) 0.16146(3) 0.03836(10) Uani 1 1 d . . . . .
Fe1 Fe 0.24688(7) 0.74962(7) 0.49890(7) 0.01335(16) Uani 1 1 d . . . . .
N3 N 0.0911(4) 0.8108(4) 0.4945(4) 0.0160(10) Uani 1 1 d . . . . .
N2 N 0.1981(4) 0.7183(4) 0.3301(4) 0.0174(10) Uani 1 1 d . . . . .
N4 N 0.3236(4) 0.9110(4) 0.5473(5) 0.0183(10) Uani 1 1 d . . . . .
N1 N 0.3849(4) 0.6786(4) 0.4411(5) 0.0183(10) Uani 1 1 d . . . . .
N6 N 0.1908(4) 0.5979(4) 0.5136(5) 0.0191(10) Uani 1 1 d . . . . .
N7 N 0.4888(4) 0.6478(5) 0.4868(5) 0.0229(11) Uani 1 1 d . . . . .
H7 H 0.513058 0.657514 0.56217 0.028 Uiso 1 1 calc R U . . .
N8 N 0.0240(5) 0.8646(5) 0.5725(5) 0.0207(11) Uani 1 1 d . . . . .
H8 H 0.045147 0.884855 0.649628 0.025 Uiso 1 1 calc R U . . .
N9 N 0.3466(5) 0.9912(5) 0.4956(5) 0.0225(11) Uani 1 1 d . . . . .
H9 H 0.32577 0.981222 0.419767 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2922(4) 0.7806(5) 0.6686(4) 0.0179(10) Uani 1 1 d . . . . .
N10 N 0.1396(5) 0.4928(5) 0.4414(5) 0.0247(12) Uani 1 1 d . . . . .
H10 H 0.121289 0.473862 0.364099 0.03 Uiso 1 1 calc R U . . .
O14 O 0.3089(6) 0.3848(5) 0.0939(5) 0.0456(14) Uani 1 1 d . . . . .
O3 O 0.0994(6) 0.9807(6) 0.8081(5) 0.0467(15) Uani 1 1 d G . . . .
H3A H 0.1611 1.029172 0.834912 0.07 Uiso 1 1 d G U . . .
H3B H 0.100256 0.942921 0.859035 0.07 Uiso 1 1 d G U . . .
O1 O 0.0960(7) 0.3985(6) 0.1944(6) 0.0566(17) Uani 1 1 d G . . . .
H1A H 0.093486 0.323267 0.184909 0.085 Uiso 1 1 d G U . . .
H1B H 0.147717 0.409448 0.154651 0.085 Uiso 1 1 d G U . . .
O11 O 0.2489(6) 0.1941(6) -0.1206(6) 0.0560(17) Uani 1 1 d . . . . .
O2 O 0.5629(7) 0.6931(6) 0.7230(6) 0.0613(19) Uani 1 1 d G . . . .
H2A H 0.603776 0.760526 0.751181 0.092 Uiso 1 1 d G U . . .
H2B H 0.609197 0.665754 0.786254 0.092 Uiso 1 1 d G U . . .
C3 C 0.3812(6) 0.6481(5) 0.3222(6) 0.0215(12) Uani 1 1 d . . . . .
C20 C 0.2040(5) 0.5915(6) 0.6251(6) 0.0226(13) Uani 1 1 d . . . . .
C14 C 0.3701(5) 0.9602(6) 0.6653(6) 0.0222(13) Uani 1 1 d . . . . .
C9 C 0.0271(5) 0.7959(5) 0.3846(6) 0.0209(12) Uani 1 1 d . . . . .
O22 O 0.1243(6) 0.9406(6) 0.0340(6) 0.0568(17) Uani 1 1 d . . . . .
C4 C 0.2715(6) 0.6716(5) 0.2557(5) 0.0211(12) Uani 1 1 d . . . . .
C2 C 0.4846(6) 0.5986(6) 0.2936(7) 0.0290(15) Uani 1 1 d . . . . .
H2 H 0.504654 0.570572 0.217592 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3503(6) 0.8858(6) 0.7372(6) 0.0243(13) Uani 1 1 d . . . . .
O12 O 0.4722(6) 0.3133(7) -0.0580(6) 0.0571(17) Uani 1 1 d . . . . .
C1 C 0.5507(6) 0.5998(6) 0.4006(7) 0.0301(15) Uani 1 1 d . . . . .
H1 H 0.625637 0.572065 0.411825 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0882(5) 0.7432(5) 0.2873(5) 0.0193(12) Uani 1 1 d . . . . .
C10 C -0.0823(6) 0.8400(6) 0.3948(6) 0.0258(14) Uani 1 1 d . . . . .
H10A H -0.143758 0.840214 0.332707 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1603(6) 0.4791(6) 0.6225(7) 0.0307(16) Uani 1 1 d . . . . .
H21 H 0.159038 0.450783 0.687472 0.037 Uiso 1 1 calc R U . . .
O21 O 0.2355(7) 0.9714(7) 0.2682(6) 0.072(2) Uani 1 1 d . . . . .
C11 C -0.0803(6) 0.8832(6) 0.5155(6) 0.0264(14) Uani 1 1 d . . . . .
H11 H -0.141468 0.919415 0.552005 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2650(6) 0.6969(6) 0.7166(6) 0.0244(13) Uani 1 1 d . . . . .
C22 C 0.1200(6) 0.4201(6) 0.5043(7) 0.0337(17) Uani 1 1 d . . . . .
H22 H 0.084554 0.341966 0.472297 0.04 Uiso 1 1 calc R U . . .
C12 C 0.4063(6) 1.0902(6) 0.5758(7) 0.0313(16) Uani 1 1 d . . . . .
H12 H 0.431349 1.158537 0.55944 0.038 Uiso 1 1 calc R U . . .
O13 O 0.2798(7) 0.4275(6) -0.1256(6) 0.0610(19) Uani 1 1 d . . . . .
C5 C 0.2390(7) 0.6501(6) 0.1338(6) 0.0304(15) Uani 1 1 d . . . . .
H5 H 0.291486 0.619152 0.082553 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4240(6) 1.0730(6) 0.6857(7) 0.0324(16) Uani 1 1 d . . . . .
H13 H 0.463702 1.125876 0.758778 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3821(7) 0.9107(7) 0.8596(6) 0.0339(17) Uani 1 1 d . . . . .
H16 H 0.42067 0.984621 0.908035 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0517(7) 0.7218(7) 0.1657(6) 0.0326(16) Uani 1 1 d . . . . .
H7A H -0.023732 0.738865 0.135565 0.039 Uiso 1 1 calc R U . . .
O23 O 0.3363(7) 1.0799(7) 0.1308(7) 0.070(2) Uani 1 1 d . . . . .
O24 O 0.1315(8) 1.1627(7) 0.2116(8) 0.079(2) Uani 1 1 d . . . . .
C17 C 0.3558(7) 0.8243(8) 0.9085(6) 0.0388(18) Uani 1 1 d . . . . .
H17 H 0.378591 0.838804 0.991115 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2967(7) 0.7170(7) 0.8385(6) 0.0355(17) Uani 1 1 d . . . . .
H18 H 0.278256 0.658755 0.872472 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1285(7) 0.6748(7) 0.0890(6) 0.0365(17) Uani 1 1 d . . . . .
H6 H 0.104861 0.659776 0.006418 0.044 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 O14 1.725(5) . ?
Re1 O11 1.716(6) . ?
Re1 O12 1.711(7) . ?
Re1 O13 1.703(6) . ?
Re2 O22 1.719(6) . ?
Re2 O21 1.691(7) . ?
Re2 O23 1.712(7) . ?
Re2 O24 1.724(7) . ?
Fe1 N3 1.963(5) . ?
Fe1 N2 1.921(5) . ?
Fe1 N4 1.961(5) . ?
Fe1 N1 1.960(5) . ?
Fe1 N6 1.965(5) . ?
Fe1 N5 1.928(5) . ?
N3 N8 1.338(7) . ?
N3 C9 1.355(8) . ?
N2 C4 1.345(8) . ?
N2 C8 1.366(8) . ?
N4 N9 1.329(7) . ?
N4 C14 1.360(8) . ?
N1 N7 1.344(7) . ?
N1 C3 1.351(8) . ?
N6 N10 1.333(7) . ?
N6 C20 1.345(8) . ?
N7 H7 0.87 . ?
N7 C1 1.348(9) . ?
N8 H8 0.87 . ?
N8 C11 1.344(8) . ?
N9 H9 0.87 . ?
N9 C12 1.350(9) . ?
N5 C15 1.352(8) . ?
N5 C19 1.346(8) . ?
N10 H10 0.87 . ?
N10 C22 1.345(9) . ?
O3 H3A 0.86 . ?
O3 H3B 0.8595 . ?
O1 H1A 0.8603 . ?
O1 H1B 0.8603 . ?
O2 H2A 0.8598 . ?
O2 H2B 0.9936 . ?
C3 C4 1.463(9) . ?
C3 C2 1.399(9) . ?
C20 C21 1.402(9) . ?
C20 C19 1.454(10) . ?
C14 C15 1.449(9) . ?
C14 C13 1.394(9) . ?
C9 C8 1.453(9) . ?
C9 C10 1.395(9) . ?
C4 C5 1.385(9) . ?
C2 H2 0.94 . ?
C2 C1 1.374(11) . ?
C15 C16 1.386(9) . ?
C1 H1 0.94 . ?
C8 C7 1.388(9) . ?
C10 H10A 0.94 . ?
C10 C11 1.375(10) . ?
C21 H21 0.94 . ?
C21 C22 1.365(11) . ?
C11 H11 0.94 . ?
C19 C18 1.387(9) . ?
C22 H22 0.94 . ?
C12 H12 0.94 . ?
C12 C13 1.377(11) . ?
C5 H5 0.94 . ?
C5 C6 1.379(11) . ?
C13 H13 0.94 . ?
C16 H16 0.94 . ?
C16 C17 1.379(12) . ?
C7 H7A 0.94 . ?
C7 C6 1.393(11) . ?
C17 H17 0.94 . ?
C17 C18 1.378(12) . ?
C18 H18 0.94 . ?
C6 H6 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
O11 Re1 O14 109.8(3) . . ?
O12 Re1 O14 110.3(3) . . ?
O12 Re1 O11 109.6(3) . . ?
O13 Re1 O14 109.3(3) . . ?
O13 Re1 O11 109.6(3) . . ?
O13 Re1 O12 108.2(4) . . ?
O22 Re2 O24 109.6(4) . . ?
O21 Re2 O22 109.9(3) . . ?
O21 Re2 O23 108.8(4) . . ?
O21 Re2 O24 109.7(4) . . ?
O23 Re2 O22 109.4(3) . . ?
O23 Re2 O24 109.5(4) . . ?
N3 Fe1 N6 92.8(2) . . ?
N2 Fe1 N3 79.8(2) . . ?
N2 Fe1 N4 101.3(2) . . ?
N2 Fe1 N1 79.4(2) . . ?
N2 Fe1 N6 100.0(2) . . ?
N2 Fe1 N5 178.7(2) . . ?
N4 Fe1 N3 92.0(2) . . ?
N4 Fe1 N6 158.7(2) . . ?
N1 Fe1 N3 159.2(2) . . ?
N1 Fe1 N4 91.6(2) . . ?
N1 Fe1 N6 91.3(2) . . ?
N5 Fe1 N3 99.1(2) . . ?
N5 Fe1 N4 79.4(2) . . ?
N5 Fe1 N1 101.7(2) . . ?
N5 Fe1 N6 79.4(2) . . ?
N8 N3 Fe1 137.8(4) . . ?
N8 N3 C9 106.1(5) . . ?
C9 N3 Fe1 116.1(4) . . ?
C4 N2 Fe1 120.0(4) . . ?
C4 N2 C8 120.8(5) . . ?
C8 N2 Fe1 119.2(4) . . ?
N9 N4 Fe1 137.6(4) . . ?
N9 N4 C14 106.1(5) . . ?
C14 N4 Fe1 116.2(4) . . ?
N7 N1 Fe1 138.0(4) . . ?
N7 N1 C3 105.7(5) . . ?
C3 N1 Fe1 116.3(4) . . ?
N10 N6 Fe1 137.7(4) . . ?
N10 N6 C20 106.2(5) . . ?
C20 N6 Fe1 116.1(4) . . ?
N1 N7 H7 124.4 . . ?
N1 N7 C1 111.2(6) . . ?
C1 N7 H7 124.4 . . ?
N3 N8 H8 124.5 . . ?
N3 N8 C11 110.9(5) . . ?
C11 N8 H8 124.5 . . ?
N4 N9 H9 124.3 . . ?
N4 N9 C12 111.4(6) . . ?
C12 N9 H9 124.3 . . ?
C15 N5 Fe1 119.5(4) . . ?
C19 N5 Fe1 119.3(4) . . ?
C19 N5 C15 121.2(5) . . ?
N6 N10 H10 124.6 . . ?
N6 N10 C22 110.8(6) . . ?
C22 N10 H10 124.6 . . ?
H3A O3 H3B 104.6 . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 89.7 . . ?
N1 C3 C4 113.8(5) . . ?
N1 C3 C2 110.2(6) . . ?
C2 C3 C4 135.9(6) . . ?
N6 C20 C21 110.1(6) . . ?
N6 C20 C19 114.1(5) . . ?
C21 C20 C19 135.6(6) . . ?
N4 C14 C15 113.9(6) . . ?
N4 C14 C13 109.8(6) . . ?
C13 C14 C15 136.3(6) . . ?
N3 C9 C8 114.2(5) . . ?
N3 C9 C10 109.9(6) . . ?
C10 C9 C8 135.8(6) . . ?
N2 C4 C3 110.4(5) . . ?
N2 C4 C5 121.0(6) . . ?
C5 C4 C3 128.6(6) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 C3 105.0(6) . . ?
C1 C2 H2 127.5 . . ?
N5 C15 C14 110.9(5) . . ?
N5 C15 C16 120.5(6) . . ?
C16 C15 C14 128.6(7) . . ?
N7 C1 C2 107.8(6) . . ?
N7 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
N2 C8 C9 110.6(5) . . ?
N2 C8 C7 120.0(6) . . ?
C7 C8 C9 129.3(6) . . ?
C9 C10 H10A 127.6 . . ?
C11 C10 C9 104.8(6) . . ?
C11 C10 H10A 127.6 . . ?
C20 C21 H21 127.8 . . ?
C22 C21 C20 104.4(6) . . ?
C22 C21 H21 127.8 . . ?
N8 C11 C10 108.2(6) . . ?
N8 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
N5 C19 C20 111.0(5) . . ?
N5 C19 C18 120.4(7) . . ?
C18 C19 C20 128.7(6) . . ?
N10 C22 C21 108.5(6) . . ?
N10 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
N9 C12 H12 126.2 . . ?
N9 C12 C13 107.7(6) . . ?
C13 C12 H12 126.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.5 . . ?
C14 C13 H13 127.5 . . ?
C12 C13 C14 105.0(6) . . ?
C12 C13 H13 127.5 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 H16 120.9 . . ?
C8 C7 H7A 120.5 . . ?
C8 C7 C6 119.0(7) . . ?
C6 C7 H7A 120.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.5(7) . . ?
C17 C18 H18 120.8 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 N8 C11 -178.1(5) . . . . ?
Fe1 N3 C9 C8 -3.7(7) . . . . ?
Fe1 N3 C9 C10 178.2(4) . . . . ?
Fe1 N2 C4 C3 2.1(7) . . . . ?
Fe1 N2 C4 C5 -178.9(5) . . . . ?
Fe1 N2 C8 C9 2.1(7) . . . . ?
Fe1 N2 C8 C7 179.6(5) . . . . ?
Fe1 N4 N9 C12 -178.8(5) . . . . ?
Fe1 N4 C14 C15 -2.5(7) . . . . ?
Fe1 N4 C14 C13 178.5(4) . . . . ?
Fe1 N1 N7 C1 179.6(5) . . . . ?
Fe1 N1 C3 C4 -1.2(7) . . . . ?
Fe1 N1 C3 C2 -179.9(4) . . . . ?
Fe1 N6 N10 C22 -179.5(5) . . . . ?
Fe1 N6 C20 C21 179.9(4) . . . . ?
Fe1 N6 C20 C19 -3.6(7) . . . . ?
Fe1 N5 C15 C14 -0.6(7) . . . . ?
Fe1 N5 C15 C16 179.0(5) . . . . ?
Fe1 N5 C19 C20 0.8(7) . . . . ?
Fe1 N5 C19 C18 180.0(5) . . . . ?
N3 N8 C11 C10 -0.1(7) . . . . ?
N3 C9 C8 N2 1.1(7) . . . . ?
N3 C9 C8 C7 -176.1(7) . . . . ?
N3 C9 C10 C11 0.7(7) . . . . ?
N2 C4 C5 C6 -1.5(10) . . . . ?
N2 C8 C7 C6 0.1(10) . . . . ?
N4 N9 C12 C13 0.4(8) . . . . ?
N4 C14 C15 N5 2.0(8) . . . . ?
N4 C14 C15 C16 -177.6(7) . . . . ?
N4 C14 C13 C12 0.9(8) . . . . ?
N1 N7 C1 C2 -0.2(8) . . . . ?
N1 C3 C4 N2 -0.5(7) . . . . ?
N1 C3 C4 C5 -179.4(6) . . . . ?
N1 C3 C2 C1 0.4(7) . . . . ?
N6 N10 C22 C21 -0.3(8) . . . . ?
N6 C20 C21 C22 -0.4(8) . . . . ?
N6 C20 C19 N5 1.8(8) . . . . ?
N6 C20 C19 C18 -177.2(7) . . . . ?
N7 N1 C3 C4 178.1(5) . . . . ?
N7 N1 C3 C2 -0.5(7) . . . . ?
N8 N3 C9 C8 177.3(5) . . . . ?
N8 N3 C9 C10 -0.8(7) . . . . ?
N9 N4 C14 C15 178.3(5) . . . . ?
N9 N4 C14 C13 -0.7(7) . . . . ?
N9 C12 C13 C14 -0.8(8) . . . . ?
N5 C15 C16 C17 1.8(10) . . . . ?
N5 C19 C18 C17 0.3(11) . . . . ?
N10 N6 C20 C21 0.3(7) . . . . ?
N10 N6 C20 C19 176.7(5) . . . . ?
C3 N1 N7 C1 0.4(7) . . . . ?
C3 C4 C5 C6 177.3(7) . . . . ?
C3 C2 C1 N7 -0.2(7) . . . . ?
C20 N6 N10 C22 0.0(7) . . . . ?
C20 C21 C22 N10 0.4(8) . . . . ?
C20 C19 C18 C17 179.2(7) . . . . ?
C14 N4 N9 C12 0.1(7) . . . . ?
C14 C15 C16 C17 -178.7(7) . . . . ?
C9 N3 N8 C11 0.6(7) . . . . ?
C9 C8 C7 C6 177.1(7) . . . . ?
C9 C10 C11 N8 -0.3(7) . . . . ?
C4 N2 C8 C9 -178.4(5) . . . . ?
C4 N2 C8 C7 -0.8(9) . . . . ?
C4 C3 C2 C1 -177.8(7) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C2 C3 C4 N2 177.7(7) . . . . ?
C2 C3 C4 C5 -1.2(12) . . . . ?
C15 N5 C19 C20 -179.3(5) . . . . ?
C15 N5 C19 C18 -0.2(9) . . . . ?
C15 C14 C13 C12 -177.7(7) . . . . ?
C15 C16 C17 C18 -1.7(12) . . . . ?
C8 N2 C4 C3 -177.4(5) . . . . ?
C8 N2 C4 C5 1.6(9) . . . . ?
C8 C9 C10 C11 -176.7(7) . . . . ?
C8 C7 C6 C5 0.0(12) . . . . ?
C10 C9 C8 N2 178.5(7) . . . . ?
C10 C9 C8 C7 1.2(13) . . . . ?
C21 C20 C19 N5 177.1(7) . . . . ?
C21 C20 C19 C18 -1.9(13) . . . . ?
C19 N5 C15 C14 179.6(5) . . . . ?
C19 N5 C15 C16 -0.8(9) . . . . ?
C19 C20 C21 C22 -175.8(7) . . . . ?
C13 C14 C15 N5 -179.4(7) . . . . ?
C13 C14 C15 C16 1.0(13) . . . . ?
C16 C17 C18 C19 0.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol and water'
_exptl_crystal_preparation       'Magnetic properties'
