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

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

data_RScAdv_5
_database_code_depnum_ccdc_archive 'CCDC 1456626'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H19 Cu0.5 F6 Fe N3.5 O3 P'
_chemical_formula_sum            'C25 H19 Cu0.5 F6 Fe N3.5 O3 P'
_chemical_formula_weight         649.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6437(12)
_cell_length_b                   19.8816(12)
_cell_length_c                   12.8082(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.893(3)
_cell_angle_gamma                90
_cell_volume                     5491.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6916
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      24.53

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_reflns_number            30726
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         30.125
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8055
_reflns_number_gt                4518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+5.6619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8055
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.20969(3) 0.7500 0.04852(18) Uani 1 2 d S T P . .
Fe1 Fe 0.18905(2) 0.23015(3) 1.28350(4) 0.05638(18) Uani 1 1 d . . . . .
P1 P 0.31383(6) 0.04582(6) 0.05603(9) 0.0735(3) Uani 1 1 d . . . . .
N2 N 0.04464(12) 0.20545(12) 0.89076(19) 0.0440(5) Uani 1 1 d . . . . .
N1 N -0.04511(13) 0.28867(15) 0.8339(2) 0.0566(7) Uani 1 1 d . . . . .
C1 C -0.08785(19) 0.3333(2) 0.7977(4) 0.0751(11) Uani 1 1 d . . . . .
H1 H -0.1004 0.3331 0.7264 0.090 Uiso 1 1 calc R U . . .
C2 C -0.1139(2) 0.3788(3) 0.8594(5) 0.0957(16) Uani 1 1 d . . . . .
H2 H -0.1436 0.4089 0.8312 0.115 Uiso 1 1 calc R U . . .
C3 C -0.0953(3) 0.3792(3) 0.9637(5) 0.118(2) Uani 1 1 d . . . . .
H3 H -0.1129 0.4090 1.0086 0.142 Uiso 1 1 calc R U . . .
C4 C -0.0504(3) 0.3349(2) 1.0016(4) 0.0941(16) Uani 1 1 d . . . . .
H4 H -0.0369 0.3348 1.0725 0.113 Uiso 1 1 calc R U . . .
C5 C -0.02531(17) 0.29070(18) 0.9351(3) 0.0563(8) Uani 1 1 d . . . . .
C6 C 0.02499(15) 0.24281(16) 0.9692(3) 0.0478(7) Uani 1 1 d . . . . .
C7 C 0.05025(16) 0.23579(17) 1.0709(2) 0.0512(7) Uani 1 1 d . . . . .
H7 H 0.0364 0.2628 1.1234 0.061 Uiso 1 1 calc R U . . .
C8 C 0.09633(15) 0.18847(16) 1.0952(2) 0.0473(7) Uani 1 1 d . . . . .
C16 C 0.12040(16) 0.17636(17) 1.2041(3) 0.0532(8) Uani 1 1 d . . . . .
C20 C 0.09879(19) 0.2076(2) 1.2950(3) 0.0667(10) Uani 1 1 d . . . . .
H20 H 0.0666 0.2386 1.2954 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2687(2) 0.2570(3) 1.2202(4) 0.0905(14) Uani 1 1 d . . . . .
H22 H 0.2920 0.2296 1.1798 0.109 Uiso 1 1 calc R U . . .
C21 C 0.2195(3) 0.2993(3) 1.1829(5) 0.1011(18) Uani 1 1 d . . . . .
H21 H 0.2045 0.3046 1.1131 0.121 Uiso 1 1 calc R U . . .
C25 C 0.1970(3) 0.3320(3) 1.2690(6) 0.1013(17) Uani 1 1 d . . . . .
H25 H 0.1645 0.3627 1.2664 0.122 Uiso 1 1 calc R U . . .
C24 C 0.2320(3) 0.3103(3) 1.3590(5) 0.0980(16) Uani 1 1 d . . . . .
H24 H 0.2271 0.3242 1.4271 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2760(2) 0.2639(3) 1.3290(4) 0.0886(14) Uani 1 1 d . . . . .
H23 H 0.3051 0.2415 1.3740 0.106 Uiso 1 1 calc R U . . .
C18 C 0.1787(2) 0.1377(2) 1.3505(3) 0.0748(11) Uani 1 1 d . . . . .
H18 H 0.2080 0.1144 1.3938 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1350(2) 0.1830(3) 1.3839(3) 0.0769(12) Uani 1 1 d . . . . .
H19 H 0.1306 0.1950 1.4531 0.092 Uiso 1 1 calc R U . . .
C17 C 0.17068(19) 0.13305(18) 1.2399(3) 0.0623(9) Uani 1 1 d . . . . .
H17 H 0.1939 0.1066 1.1980 0.075 Uiso 1 1 calc R U . . .
C9 C 0.11709(15) 0.15100(16) 1.0122(2) 0.0495(7) Uani 1 1 d . . . . .
H9 H 0.1486 0.1195 1.0250 0.059 Uiso 1 1 calc R U . . .
C10 C 0.09065(13) 0.16095(15) 0.9116(2) 0.0440(6) Uani 1 1 d . . . . .
C11 C 0.10937(14) 0.12448(15) 0.8176(2) 0.0449(7) Uani 1 1 d . . . . .
N3 N 0.07273(12) 0.13599(14) 0.7298(2) 0.0512(6) Uani 1 1 d . . . . .
C15 C 0.08729(19) 0.1061(2) 0.6409(3) 0.0640(9) Uani 1 1 d . . . . .
H15 H 0.0622 0.1137 0.5794 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1377(2) 0.0651(2) 0.6377(3) 0.0712(11) Uani 1 1 d . . . . .
H14 H 0.1465 0.0450 0.5751 0.085 Uiso 1 1 calc R U . . .
C13 C 0.17524(19) 0.05366(19) 0.7274(3) 0.0673(10) Uani 1 1 d . . . . .
H13 H 0.2099 0.0261 0.7264 0.081 Uiso 1 1 calc R U . . .
C12 C 0.16102(16) 0.08353(18) 0.8192(3) 0.0559(8) Uani 1 1 d . . . . .
H12 H 0.1857 0.0763 0.8812 0.067 Uiso 1 1 calc R U . . .
O2 O 0.0000 0.6382(3) 0.7500 0.1021(16) Uani 1 2 d S T P . .
N4 N 0.0000 0.5794(5) 0.7500 0.129(3) Uani 1 2 d S T P . .
F4 F 0.3202(2) 0.0424(2) -0.0628(3) 0.1516(16) Uani 1 1 d . . . . .
F3 F 0.38267(17) 0.0310(3) 0.0763(4) 0.187(2) Uani 1 1 d . . . . .
F2 F 0.30490(18) 0.0505(3) 0.1764(2) 0.1476(16) Uani 1 1 d . . . . .
F6 F 0.3286(5) 0.1206(2) 0.0606(4) 0.257(4) Uani 1 1 d . . . . .
F1 F 0.2441(2) 0.0582(4) 0.0380(3) 0.237(4) Uani 1 1 d . . . . .
F5 F 0.2993(3) -0.0295(2) 0.0549(5) 0.194(2) Uani 1 1 d . . . . .
O1 O -0.0362(6) 0.5360(6) 0.8223(10) 0.349(7) Uani 1 1 d . . . . .
O4 O 0.0000 0.0447(7) 0.2500 0.265(10) Uani 1 2 d S T P . .
O3 O 0.0141(8) 0.0288(7) 0.3943(18) 0.450(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.973(3) 2_556 ?
Cu1 N2 1.973(3) . ?
Cu1 N1 2.180(3) 2_556 ?
Cu1 N1 2.180(3) . ?
Cu1 N3 2.182(3) 2_556 ?
Cu1 N3 2.182(3) . ?
Fe1 C20 2.022(4) . ?
Fe1 C16 2.032(3) . ?
Fe1 C21 2.032(5) . ?
Fe1 C23 2.036(5) . ?
Fe1 C22 2.037(5) . ?
Fe1 C19 2.038(4) . ?
Fe1 C17 2.039(4) . ?
Fe1 C25 2.042(5) . ?
Fe1 C24 2.046(5) . ?
Fe1 C18 2.050(4) . ?
P1 F3 1.519(4) . ?
P1 F6 1.522(5) . ?
P1 F1 1.526(4) . ?
P1 F5 1.531(4) . ?
P1 F4 1.541(3) . ?
P1 F2 1.573(3) . ?
N2 C10 1.342(4) . ?
N2 C6 1.347(4) . ?
N1 C5 1.330(4) . ?
N1 C1 1.335(5) . ?
C1 C2 1.355(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.484(5) . ?
C6 C7 1.377(5) . ?
C7 C8 1.387(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(4) . ?
C8 C16 1.466(4) . ?
C16 C17 1.432(5) . ?
C16 C20 1.433(5) . ?
C20 C19 1.414(6) . ?
C20 H20 0.9300 . ?
C22 C23 1.396(7) . ?
C22 C21 1.408(8) . ?
C22 H22 0.9300 . ?
C21 C25 1.402(8) . ?
C21 H21 0.9300 . ?
C25 C24 1.393(8) . ?
C25 H25 0.9300 . ?
C24 C23 1.404(7) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C18 C19 1.399(6) . ?
C18 C17 1.415(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.490(4) . ?
C11 N3 1.339(4) . ?
C11 C12 1.382(5) . ?
N3 C15 1.346(4) . ?
C15 C14 1.367(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.368(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.375(5) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
O2 N4 1.169(9) . ?
N4 O1 1.528(9) 2_556 ?
N4 O1 1.528(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 175.11(15) 2_556 . ?
N2 Cu1 N1 77.60(10) 2_556 2_556 ?
N2 Cu1 N1 106.03(11) . 2_556 ?
N2 Cu1 N1 106.03(11) 2_556 . ?
N2 Cu1 N1 77.60(10) . . ?
N1 Cu1 N1 87.84(16) 2_556 . ?
N2 Cu1 N3 77.14(10) 2_556 2_556 ?
N2 Cu1 N3 99.51(10) . 2_556 ?
N1 Cu1 N3 154.15(10) 2_556 2_556 ?
N1 Cu1 N3 93.87(11) . 2_556 ?
N2 Cu1 N3 99.51(10) 2_556 . ?
N2 Cu1 N3 77.14(10) . . ?
N1 Cu1 N3 93.87(11) 2_556 . ?
N1 Cu1 N3 154.15(10) . . ?
N3 Cu1 N3 95.63(15) 2_556 . ?
C20 Fe1 C16 41.40(14) . . ?
C20 Fe1 C21 124.3(2) . . ?
C16 Fe1 C21 107.52(18) . . ?
C20 Fe1 C23 158.07(19) . . ?
C16 Fe1 C23 159.29(19) . . ?
C21 Fe1 C23 67.5(2) . . ?
C20 Fe1 C22 160.4(2) . . ?
C16 Fe1 C22 123.08(18) . . ?
C21 Fe1 C22 40.5(2) . . ?
C23 Fe1 C22 40.1(2) . . ?
C20 Fe1 C19 40.78(16) . . ?
C16 Fe1 C19 68.90(15) . . ?
C21 Fe1 C19 161.0(3) . . ?
C23 Fe1 C19 122.4(2) . . ?
C22 Fe1 C19 157.2(2) . . ?
C20 Fe1 C17 69.09(17) . . ?
C16 Fe1 C17 41.20(15) . . ?
C21 Fe1 C17 122.2(2) . . ?
C23 Fe1 C17 122.95(19) . . ?
C22 Fe1 C17 106.9(2) . . ?
C19 Fe1 C17 68.22(18) . . ?
C20 Fe1 C25 108.4(2) . . ?
C16 Fe1 C25 122.69(19) . . ?
C21 Fe1 C25 40.3(2) . . ?
C23 Fe1 C25 67.4(2) . . ?
C22 Fe1 C25 67.8(2) . . ?
C19 Fe1 C25 124.8(2) . . ?
C17 Fe1 C25 158.4(2) . . ?
C20 Fe1 C24 122.8(2) . . ?
C16 Fe1 C24 158.4(2) . . ?
C21 Fe1 C24 67.3(2) . . ?
C23 Fe1 C24 40.2(2) . . ?
C22 Fe1 C24 67.5(2) . . ?
C19 Fe1 C24 108.8(2) . . ?
C17 Fe1 C24 159.5(2) . . ?
C25 Fe1 C24 39.8(2) . . ?
C20 Fe1 C18 68.26(19) . . ?
C16 Fe1 C18 68.65(15) . . ?
C21 Fe1 C18 157.7(3) . . ?
C23 Fe1 C18 107.9(2) . . ?
C22 Fe1 C18 121.9(2) . . ?
C19 Fe1 C18 40.02(18) . . ?
C17 Fe1 C18 40.51(15) . . ?
C25 Fe1 C18 160.2(2) . . ?
C24 Fe1 C18 124.2(2) . . ?
F3 P1 F6 89.1(5) . . ?
F3 P1 F1 177.7(4) . . ?
F6 P1 F1 92.9(5) . . ?
F3 P1 F5 90.5(3) . . ?
F6 P1 F5 178.3(3) . . ?
F1 P1 F5 87.5(4) . . ?
F3 P1 F4 89.5(3) . . ?
F6 P1 F4 92.6(3) . . ?
F1 P1 F4 91.6(2) . . ?
F5 P1 F4 89.0(3) . . ?
F3 P1 F2 92.6(2) . . ?
F6 P1 F2 86.9(3) . . ?
F1 P1 F2 86.3(2) . . ?
F5 P1 F2 91.5(3) . . ?
F4 P1 F2 177.9(2) . . ?
C10 N2 C6 119.4(3) . . ?
C10 N2 Cu1 120.5(2) . . ?
C6 N2 Cu1 119.8(2) . . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Cu1 112.4(2) . . ?
C1 N1 Cu1 129.3(3) . . ?
N1 C1 C2 123.4(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 115.7(3) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 113.9(3) . . ?
C7 C6 C5 124.5(3) . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 117.4(3) . . ?
C7 C8 C16 121.0(3) . . ?
C9 C8 C16 121.5(3) . . ?
C17 C16 C20 107.0(3) . . ?
C17 C16 C8 127.0(3) . . ?
C20 C16 C8 126.0(3) . . ?
C17 C16 Fe1 69.7(2) . . ?
C20 C16 Fe1 68.9(2) . . ?
C8 C16 Fe1 125.1(2) . . ?
C19 C20 C16 107.9(4) . . ?
C19 C20 Fe1 70.2(2) . . ?
C16 C20 Fe1 69.7(2) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe1 C20 H20 125.6 . . ?
C23 C22 C21 107.4(5) . . ?
C23 C22 Fe1 69.9(3) . . ?
C21 C22 Fe1 69.6(3) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
Fe1 C22 H22 125.8 . . ?
C25 C21 C22 108.2(5) . . ?
C25 C21 Fe1 70.3(3) . . ?
C22 C21 Fe1 69.9(3) . . ?
C25 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Fe1 C21 H21 125.5 . . ?
C24 C25 C21 107.9(5) . . ?
C24 C25 Fe1 70.2(3) . . ?
C21 C25 Fe1 69.5(3) . . ?
C24 C25 H25 126.1 . . ?
C21 C25 H25 126.1 . . ?
Fe1 C25 H25 125.8 . . ?
C25 C24 C23 108.1(5) . . ?
C25 C24 Fe1 69.9(3) . . ?
C23 C24 Fe1 69.5(3) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 126.2 . . ?
C22 C23 C24 108.3(5) . . ?
C22 C23 Fe1 70.0(3) . . ?
C24 C23 Fe1 70.3(3) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe1 C23 H23 125.5 . . ?
C19 C18 C17 108.7(4) . . ?
C19 C18 Fe1 69.6(3) . . ?
C17 C18 Fe1 69.4(2) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Fe1 C18 H18 127.0 . . ?
C18 C19 C20 108.6(4) . . ?
C18 C19 Fe1 70.4(2) . . ?
C20 C19 Fe1 69.0(2) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe1 C19 H19 126.5 . . ?
C18 C17 C16 107.8(4) . . ?
C18 C17 Fe1 70.1(2) . . ?
C16 C17 Fe1 69.1(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe1 C17 H17 126.2 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C11 114.1(3) . . ?
C9 C10 C11 124.4(3) . . ?
N3 C11 C12 122.2(3) . . ?
N3 C11 C10 114.4(3) . . ?
C12 C11 C10 123.4(3) . . ?
C11 N3 C15 118.1(3) . . ?
C11 N3 Cu1 113.4(2) . . ?
C15 N3 Cu1 128.3(2) . . ?
N3 C15 C14 122.3(4) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
O2 N4 O1 124.3(6) . 2_556 ?
O2 N4 O1 124.3(6) . . ?
O1 N4 O1 111.4(13) 2_556 . ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.072

