# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911548'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 B Cu F4 Fe N4 P2'
_chemical_formula_weight         1015.05

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   14.0683(8)
_cell_length_b                   23.0888(13)
_cell_length_c                   16.0910(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.621(2)
_cell_angle_gamma                90
_cell_volume                     4953.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.95

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_T_max  0.6061
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      571(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70708
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         26.066
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9770
_reflns_number_gt                7636
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+2.5073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9770
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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 0.58616(3) 0.67970(2) 0.74205(2) 0.03965(14) Uani 1 1 d . . . . .
Fe1 Fe 0.68775(4) 0.70426(2) 1.00189(3) 0.04595(16) Uani 1 1 d . . . . .
P1 P 0.57476(6) 0.76443(3) 0.80605(5) 0.03629(19) Uani 1 1 d . . . . .
P2 P 0.67163(6) 0.61172(3) 0.83613(5) 0.0406(2) Uani 1 1 d . . . . .
N4 N 0.46111(19) 0.63788(11) 0.66337(17) 0.0397(6) Uani 1 1 d . . . . .
N1 N 0.6046(2) 0.69113(11) 0.61992(18) 0.0429(6) Uani 1 1 d . . . . .
N3 N 0.3929(2) 0.60995(11) 0.69071(17) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.3983(2) 0.59570(12) 0.52225(17) 0.0443(6) Uani 1 1 d . . . . .
C6 C 0.4581(2) 0.63191(13) 0.5800(2) 0.0389(6) Uani 1 1 d . . . . .
C7 C 0.3360(2) 0.56439(14) 0.5506(2) 0.0447(7) Uani 1 1 d . . . . .
C8 C 0.3289(2) 0.57433(13) 0.6356(2) 0.0413(7) Uani 1 1 d . . . . .
C37 C 0.4548(2) 0.78725(14) 0.8160(2) 0.0439(7) Uani 1 1 d . . . . .
C31 C 0.6035(2) 0.82193(13) 0.7398(2) 0.0427(7) Uani 1 1 d . . . . .
C5 C 0.5306(2) 0.66826(13) 0.5533(2) 0.0406(7) Uani 1 1 d . . . . .
C21 C 0.6600(2) 0.77238(13) 0.9167(2) 0.0426(7) Uani 1 1 d . . . . .
C49 C 0.8041(2) 0.59989(14) 0.8529(2) 0.0448(7) Uani 1 1 d . . . . .
C26 C 0.6662(3) 0.62444(13) 0.9448(2) 0.0445(7) Uani 1 1 d . . . . .
C25 C 0.7642(3) 0.75723(15) 0.9451(2) 0.0521(8) Uani 1 1 d . . . . .
H25 H 0.800943 0.745494 0.909190 0.062 Uiso 1 1 calc R U . . .
C1 C 0.6725(3) 0.72426(16) 0.5995(2) 0.0526(8) Uani 1 1 d . . . . .
H1 H 0.725877 0.739313 0.644705 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4397(3) 0.84399(16) 0.8384(3) 0.0547(8) Uani 1 1 d . . . . .
H38 H 0.491012 0.871061 0.847948 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2792(2) 0.51794(16) 0.4911(2) 0.0499(8) Uani 1 1 d . . . . .
C9 C 0.2517(3) 0.54832(15) 0.6687(3) 0.0522(8) Uani 1 1 d . . . . .
C42 C 0.3771(3) 0.74771(17) 0.8014(2) 0.0528(8) Uani 1 1 d . . . . .
H42 H 0.386303 0.709583 0.786901 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7001(3) 0.84029(17) 0.7514(3) 0.0581(9) Uani 1 1 d . . . . .
H32 H 0.751703 0.829775 0.801704 0.070 Uiso 1 1 calc R U . . .
C54 C 0.8591(3) 0.64309(16) 0.8280(2) 0.0550(8) Uani 1 1 d . . . . .
H54 H 0.827451 0.677239 0.803224 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5276(3) 0.83921(17) 0.6638(3) 0.0594(9) Uani 1 1 d . . . . .
H36 H 0.461685 0.828143 0.655530 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2745(3) 0.46240(17) 0.5213(3) 0.0633(10) Uani 1 1 d . . . . .
H20 H 0.304743 0.453957 0.580422 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5199(3) 0.67826(16) 0.4660(2) 0.0520(8) Uani 1 1 d . . . . .
H4 H 0.467837 0.661254 0.421709 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6352(3) 0.78735(15) 0.9937(2) 0.0565(9) Uani 1 1 d . . . . .
H22 H 0.572525 0.798979 0.995372 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6660(3) 0.73675(17) 0.5143(3) 0.0600(10) Uani 1 1 d . . . . .
H2 H 0.713881 0.760347 0.502720 0.072 Uiso 1 1 calc R U . . .
C50 C 0.8528(3) 0.54861(16) 0.8861(2) 0.0564(9) Uani 1 1 d . . . . .
H50 H 0.817540 0.518855 0.902018 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5766(3) 0.64399(16) 0.9605(3) 0.0572(9) Uani 1 1 d . . . . .
H27 H 0.514252 0.649709 0.918481 0.069 Uiso 1 1 calc R U . . .
C43 C 0.6155(3) 0.54007(14) 0.8060(3) 0.0529(8) Uani 1 1 d . . . . .
C44 C 0.5989(3) 0.52147(17) 0.7202(3) 0.0627(10) Uani 1 1 d . . . . .
H44 H 0.620594 0.544425 0.682310 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6454(4) 0.88987(18) 0.6133(3) 0.0737(12) Uani 1 1 d . . . . .
H34 H 0.659686 0.912226 0.570675 0.088 Uiso 1 1 calc R U . . .
C30 C 0.7431(3) 0.62180(15) 1.0270(2) 0.0564(9) Uani 1 1 d . . . . .
H30 H 0.809015 0.610190 1.036369 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5885(3) 0.71423(18) 0.4462(3) 0.0610(10) Uani 1 1 d . . . . .
H3 H 0.582446 0.722940 0.388247 0.073 Uiso 1 1 calc R U . . .
C28 C 0.6006(4) 0.65295(18) 1.0521(3) 0.0757(13) Uani 1 1 d . . . . .
H28 H 0.556295 0.665436 1.080593 0.091 Uiso 1 1 calc R U . . .
C24 C 0.8013(3) 0.76325(17) 1.0371(3) 0.0699(12) Uani 1 1 d . . . . .
H24 H 0.866961 0.756361 1.072163 0.084 Uiso 1 1 calc R U . . .
C51 C 0.9531(3) 0.5412(2) 0.8958(3) 0.0685(11) Uani 1 1 d . . . . .
H51 H 0.984420 0.506507 0.918029 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2336(3) 0.5306(2) 0.4030(3) 0.0713(12) Uani 1 1 d . . . . .
H16 H 0.237094 0.567672 0.381669 0.086 Uiso 1 1 calc R U . . .
C33 C 0.7208(4) 0.8747(2) 0.6878(3) 0.0766(13) Uani 1 1 d . . . . .
H33 H 0.785959 0.887327 0.696048 0.092 Uiso 1 1 calc R U . . .
C40 C 0.2724(3) 0.8206(2) 0.8316(3) 0.0729(13) Uani 1 1 d . . . . .
H40 H 0.211311 0.831815 0.837329 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7229(4) 0.78128(17) 1.0668(3) 0.0735(13) Uani 1 1 d . . . . .
H23 H 0.727726 0.788138 1.124929 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2853(3) 0.7653(2) 0.8083(3) 0.0710(12) Uani 1 1 d . . . . .
H41 H 0.232571 0.739010 0.797081 0.085 Uiso 1 1 calc R U . . .
C52 C 1.0068(3) 0.5840(2) 0.8734(3) 0.0714(12) Uani 1 1 d . . . . .
H52 H 1.074525 0.578649 0.880692 0.086 Uiso 1 1 calc R U . . .
C48 C 0.5842(3) 0.50532(17) 0.8621(4) 0.0738(12) Uani 1 1 d . . . . .
H48 H 0.595233 0.516534 0.919903 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5496(4) 0.8724(2) 0.6012(3) 0.0760(12) Uani 1 1 d . . . . .
H35 H 0.498698 0.882893 0.550507 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3487(3) 0.8600(2) 0.8465(3) 0.0703(11) Uani 1 1 d . . . . .
H39 H 0.339098 0.897782 0.862158 0.084 Uiso 1 1 calc R U . . .
C53 C 0.9601(3) 0.6356(2) 0.8396(3) 0.0669(11) Uani 1 1 d . . . . .
H53 H 0.996534 0.665194 0.824851 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1517(3) 0.5473(2) 0.6164(4) 0.0756(13) Uani 1 1 d . . . . .
H14 H 0.133549 0.561967 0.559704 0.091 Uiso 1 1 calc R U . . .
C10 C 0.2778(4) 0.52646(19) 0.7521(3) 0.0710(11) Uani 1 1 d . . . . .
H10 H 0.344300 0.527645 0.787987 0.085 Uiso 1 1 calc R U . . .
C45 C 0.5516(3) 0.4702(2) 0.6905(4) 0.0856(16) Uani 1 1 d . . . . .
H45 H 0.541676 0.458568 0.633021 0.103 Uiso 1 1 calc R U . . .
C19 C 0.2253(4) 0.4195(2) 0.4646(4) 0.0808(14) Uani 1 1 d . . . . .
H19 H 0.224103 0.381996 0.485355 0.097 Uiso 1 1 calc R U . . .
C29 C 0.7019(4) 0.63996(18) 1.0925(3) 0.0744(13) Uani 1 1 d . . . . .
H29 H 0.736380 0.642735 1.152218 0.089 Uiso 1 1 calc R U . . .
C46 C 0.5190(4) 0.4362(2) 0.7448(5) 0.099(2) Uani 1 1 d . . . . .
H46 H 0.485513 0.401775 0.723967 0.118 Uiso 1 1 calc R U . . .
C17 C 0.1818(4) 0.4861(3) 0.3466(3) 0.096(2) Uani 1 1 d . . . . .
H17 H 0.149743 0.493996 0.287548 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1786(4) 0.4313(3) 0.3784(4) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.144276 0.402091 0.340922 0.115 Uiso 1 1 calc R U . . .
C11 C 0.2042(5) 0.5023(2) 0.7832(4) 0.0965(18) Uani 1 1 d . . . . .
H11 H 0.221501 0.486605 0.839316 0.116 Uiso 1 1 calc R U . . .
C47 C 0.5353(4) 0.4526(2) 0.8306(5) 0.0973(18) Uani 1 1 d . . . . .
H47 H 0.513992 0.428821 0.867901 0.117 Uiso 1 1 calc R U . . .
C12 C 0.1064(5) 0.5021(3) 0.7296(6) 0.110(2) Uani 1 1 d . . . . .
H12 H 0.057442 0.485985 0.750042 0.132 Uiso 1 1 calc R U . . .
C13 C 0.0793(4) 0.5246(3) 0.6479(5) 0.104(2) Uani 1 1 d . . . . .
H13 H 0.012298 0.524750 0.613191 0.124 Uiso 1 1 calc R U . . .
B1 B 0.9488(5) 0.7657(3) 0.6867(5) 0.0837(16) Uani 1 1 d . . . . .
F1 F 0.9008(3) 0.7686(2) 0.7507(3) 0.1222(13) Uani 1 1 d . . . . .
F2 F 0.9027(4) 0.8015(2) 0.6181(3) 0.1525(17) Uani 1 1 d . . . . .
F4 F 0.9227(6) 0.7140(3) 0.6508(5) 0.212(3) Uani 1 1 d . . . . .
F3 F 1.0388(6) 0.7877(9) 0.7219(4) 0.133(6) Uani 0.70(3) 1 d . . P A 1
F3A F 1.0403(13) 0.735(2) 0.7163(15) 0.163(13) Uani 0.30(3) 1 d . . P A 2


_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 N4 2.051(3) . ?
Cu1 N1 2.080(3) . ?
Cu1 P1 2.2405(8) . ?
Cu1 P2 2.2447(9) . ?
Fe1 C25 2.029(4) . ?
Fe1 C24 2.037(4) . ?
Fe1 C26 2.038(3) . ?
Fe1 C27 2.040(4) . ?
Fe1 C21 2.041(3) . ?
Fe1 C23 2.041(4) . ?
Fe1 C22 2.045(4) . ?
Fe1 C29 2.046(4) . ?
Fe1 C28 2.047(4) . ?
Fe1 C30 2.048(4) . ?
P1 C21 1.810(3) . ?
P1 C37 1.824(3) . ?
P1 C31 1.827(3) . ?
P2 C26 1.798(3) . ?
P2 C49 1.816(3) . ?
P2 C43 1.830(3) . ?
N4 C6 1.336(4) . ?
N4 N3 1.342(4) . ?
N1 C5 1.341(4) . ?
N1 C1 1.344(4) . ?
N3 C8 1.327(4) . ?
N2 C7 1.324(4) . ?
N2 C6 1.330(4) . ?
C6 C5 1.485(4) . ?
C7 C8 1.423(5) . ?
C7 C15 1.489(4) . ?
C8 C9 1.481(5) . ?
C37 C42 1.385(5) . ?
C37 C38 1.393(5) . ?
C31 C32 1.378(5) . ?
C31 C36 1.400(5) . ?
C5 C4 1.384(5) . ?
C21 C25 1.433(5) . ?
C21 C22 1.434(5) . ?
C49 C50 1.387(5) . ?
C49 C54 1.398(5) . ?
C26 C30 1.418(5) . ?
C26 C27 1.437(5) . ?
C25 C24 1.411(6) . ?
C25 H25 0.9300 . ?
C1 C2 1.375(5) . ?
C1 H1 0.9300 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9300 . ?
C15 C20 1.380(6) . ?
C15 C16 1.387(5) . ?
C9 C10 1.368(6) . ?
C9 C14 1.390(6) . ?
C42 C41 1.392(6) . ?
C42 H42 0.9300 . ?
C32 C33 1.398(6) . ?
C32 H32 0.9300 . ?
C54 C53 1.383(6) . ?
C54 H54 0.9300 . ?
C36 C35 1.376(6) . ?
C36 H36 0.9300 . ?
C20 C19 1.375(6) . ?
C20 H20 0.9300 . ?
C4 C3 1.387(5) . ?
C4 H4 0.9300 . ?
C22 C23 1.414(6) . ?
C22 H22 0.9300 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C50 C51 1.379(6) . ?
C50 H50 0.9300 . ?
C27 C28 1.418(6) . ?
C27 H27 0.9300 . ?
C43 C48 1.380(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.368(6) . ?
C44 H44 0.9300 . ?
C34 C35 1.360(7) . ?
C34 C33 1.368(7) . ?
C34 H34 0.9300 . ?
C30 C29 1.420(6) . ?
C30 H30 0.9300 . ?
C3 H3 0.9300 . ?
C28 C29 1.396(7) . ?
C28 H28 0.9300 . ?
C24 C23 1.397(7) . ?
C24 H24 0.9300 . ?
C51 C52 1.361(7) . ?
C51 H51 0.9300 . ?
C16 C17 1.410(7) . ?
C16 H16 0.9300 . ?
C33 H33 0.9300 . ?
C40 C41 1.361(7) . ?
C40 C39 1.368(7) . ?
C40 H40 0.9300 . ?
C23 H23 0.9300 . ?
C41 H41 0.9300 . ?
C52 C53 1.385(7) . ?
C52 H52 0.9300 . ?
C48 C47 1.410(7) . ?
C48 H48 0.9300 . ?
C35 H35 0.9300 . ?
C39 H39 0.9300 . ?
C53 H53 0.9300 . ?
C14 C13 1.378(7) . ?
C14 H14 0.9300 . ?
C10 C11 1.402(7) . ?
C10 H10 0.9300 . ?
C45 C46 1.358(9) . ?
C45 H45 0.9300 . ?
C19 C18 1.359(8) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C46 C47 1.379(9) . ?
C46 H46 0.9300 . ?
C17 C18 1.372(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C11 C12 1.371(9) . ?
C11 H11 0.9300 . ?
C47 H47 0.9300 . ?
C12 C13 1.350(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
B1 F3 1.313(8) . ?
B1 F4 1.326(8) . ?
B1 F2 1.366(7) . ?
B1 F3A 1.41(2) . ?
B1 F1 1.402(7) . ?
F4 F3A 1.72(3) . ?

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
N4 Cu1 N1 79.51(10) . . ?
N4 Cu1 P1 121.43(8) . . ?
N1 Cu1 P1 111.86(8) . . ?
N4 Cu1 P2 104.85(8) . . ?
N1 Cu1 P2 121.63(8) . . ?
P1 Cu1 P2 113.72(3) . . ?
C25 Fe1 C24 40.60(17) . . ?
C25 Fe1 C26 111.44(15) . . ?
C24 Fe1 C26 136.08(18) . . ?
C25 Fe1 C27 136.54(16) . . ?
C24 Fe1 C27 176.70(19) . . ?
C26 Fe1 C27 41.26(14) . . ?
C25 Fe1 C21 41.23(14) . . ?
C24 Fe1 C21 68.68(15) . . ?
C26 Fe1 C21 115.13(13) . . ?
C27 Fe1 C21 110.13(15) . . ?
C25 Fe1 C23 68.19(19) . . ?
C24 Fe1 C23 40.1(2) . . ?
C26 Fe1 C23 174.28(17) . . ?
C27 Fe1 C23 142.79(19) . . ?
C21 Fe1 C23 68.63(14) . . ?
C25 Fe1 C22 68.80(16) . . ?
C24 Fe1 C22 68.04(18) . . ?
C26 Fe1 C22 145.14(15) . . ?
C27 Fe1 C22 113.26(17) . . ?
C21 Fe1 C22 41.08(14) . . ?
C23 Fe1 C22 40.48(16) . . ?
C25 Fe1 C29 144.49(19) . . ?
C24 Fe1 C29 113.46(19) . . ?
C26 Fe1 C29 68.40(15) . . ?
C27 Fe1 C29 68.11(19) . . ?
C21 Fe1 C29 172.96(18) . . ?
C23 Fe1 C29 108.37(17) . . ?
C22 Fe1 C29 132.63(17) . . ?
C25 Fe1 C28 175.58(19) . . ?
C24 Fe1 C28 142.4(2) . . ?
C26 Fe1 C28 68.49(15) . . ?
C27 Fe1 C28 40.59(18) . . ?
C21 Fe1 C28 134.50(19) . . ?
C23 Fe1 C28 112.3(2) . . ?
C22 Fe1 C28 108.57(19) . . ?
C29 Fe1 C28 39.9(2) . . ?
C25 Fe1 C30 115.24(16) . . ?
C24 Fe1 C30 110.60(17) . . ?
C26 Fe1 C30 40.60(14) . . ?
C27 Fe1 C30 68.52(17) . . ?
C21 Fe1 C30 145.91(14) . . ?
C23 Fe1 C30 133.96(16) . . ?
C22 Fe1 C30 172.63(14) . . ?
C29 Fe1 C30 40.58(17) . . ?
C28 Fe1 C30 67.79(18) . . ?
C21 P1 C37 103.01(15) . . ?
C21 P1 C31 107.42(15) . . ?
C37 P1 C31 103.02(15) . . ?
C21 P1 Cu1 114.73(11) . . ?
C37 P1 Cu1 119.80(11) . . ?
C31 P1 Cu1 107.74(11) . . ?
C26 P2 C49 103.86(15) . . ?
C26 P2 C43 104.86(17) . . ?
C49 P2 C43 103.83(16) . . ?
C26 P2 Cu1 111.20(11) . . ?
C49 P2 Cu1 120.58(12) . . ?
C43 P2 Cu1 111.14(12) . . ?
C6 N4 N3 118.9(2) . . ?
C6 N4 Cu1 114.5(2) . . ?
N3 N4 Cu1 125.89(19) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Cu1 113.9(2) . . ?
C1 N1 Cu1 128.0(2) . . ?
C8 N3 N4 118.8(3) . . ?
C7 N2 C6 116.3(3) . . ?
N2 C6 N4 125.2(3) . . ?
N2 C6 C5 119.5(3) . . ?
N4 C6 C5 115.3(3) . . ?
N2 C7 C8 120.0(3) . . ?
N2 C7 C15 116.8(3) . . ?
C8 C7 C15 123.1(3) . . ?
N3 C8 C7 120.1(3) . . ?
N3 C8 C9 115.4(3) . . ?
C7 C8 C9 124.4(3) . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 P1 119.8(3) . . ?
C38 C37 P1 121.1(3) . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 P1 122.5(3) . . ?
C36 C31 P1 117.9(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 121.7(3) . . ?
C25 C21 C22 106.8(3) . . ?
C25 C21 P1 125.3(3) . . ?
C22 C21 P1 127.4(3) . . ?
C25 C21 Fe1 68.93(19) . . ?
C22 C21 Fe1 69.61(19) . . ?
P1 C21 Fe1 120.49(16) . . ?
C50 C49 C54 117.9(3) . . ?
C50 C49 P2 122.9(3) . . ?
C54 C49 P2 119.1(3) . . ?
C30 C26 C27 107.4(3) . . ?
C30 C26 P2 130.1(3) . . ?
C27 C26 P2 122.3(3) . . ?
C30 C26 Fe1 70.07(19) . . ?
C27 C26 Fe1 69.43(19) . . ?
P2 C26 Fe1 122.68(16) . . ?
C24 C25 C21 108.0(4) . . ?
C24 C25 Fe1 70.0(2) . . ?
C21 C25 Fe1 69.84(19) . . ?
C24 C25 H25 126.0 . . ?
C21 C25 H25 126.0 . . ?
Fe1 C25 H25 125.7 . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 C7 121.3(3) . . ?
C16 C15 C7 118.9(4) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 120.2(4) . . ?
C14 C9 C8 120.4(4) . . ?
C37 C42 C41 119.7(4) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C53 C54 C49 120.7(4) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C23 C22 C21 107.8(4) . . ?
C23 C22 Fe1 69.6(2) . . ?
C21 C22 Fe1 69.31(19) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 126.6 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C51 C50 C49 120.7(4) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C28 C27 C26 107.3(4) . . ?
C28 C27 Fe1 70.0(2) . . ?
C26 C27 Fe1 69.3(2) . . ?
C28 C27 H27 126.3 . . ?
C26 C27 H27 126.3 . . ?
Fe1 C27 H27 125.9 . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 P2 123.6(3) . . ?
C44 C43 P2 117.5(3) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C26 C30 C29 108.0(4) . . ?
C26 C30 Fe1 69.34(19) . . ?
C29 C30 Fe1 69.6(2) . . ?
C26 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Fe1 C30 H30 126.6 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C29 C28 C27 108.8(4) . . ?
C29 C28 Fe1 70.0(3) . . ?
C27 C28 Fe1 69.4(2) . . ?
C29 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
Fe1 C28 H28 126.5 . . ?
C23 C24 C25 108.7(4) . . ?
C23 C24 Fe1 70.1(3) . . ?
C25 C24 Fe1 69.4(2) . . ?
C23 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
Fe1 C24 H24 126.4 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C24 C23 C22 108.7(4) . . ?
C24 C23 Fe1 69.8(2) . . ?
C22 C23 Fe1 69.9(2) . . ?
C24 C23 H23 125.7 . . ?
C22 C23 H23 125.7 . . ?
Fe1 C23 H23 126.2 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C51 C52 C53 119.6(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C43 C48 C47 119.3(5) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C28 C29 C30 108.4(4) . . ?
C28 C29 Fe1 70.1(2) . . ?
C30 C29 Fe1 69.8(2) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 H29 125.8 . . ?
Fe1 C29 H29 125.9 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C13 C12 C11 121.7(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
F3 B1 F4 129.1(11) . . ?
F3 B1 F2 104.9(8) . . ?
F4 B1 F2 101.5(6) . . ?
F4 B1 F3A 78(2) . . ?
F2 B1 F3A 136.3(11) . . ?
F3 B1 F1 106.9(6) . . ?
F4 B1 F1 103.4(5) . . ?
F2 B1 F1 110.4(5) . . ?
F3A B1 F1 112.2(9) . . ?
B1 F4 F3A 53.2(16) . . ?
B1 F3A F4 48.8(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
C6 N4 N3 C8 4.4(4) . . . . ?
Cu1 N4 N3 C8 -165.1(2) . . . . ?
C7 N2 C6 N4 1.5(5) . . . . ?
C7 N2 C6 C5 179.6(3) . . . . ?
N3 N4 C6 N2 -6.9(5) . . . . ?
Cu1 N4 C6 N2 163.8(2) . . . . ?
N3 N4 C6 C5 174.9(3) . . . . ?
Cu1 N4 C6 C5 -14.4(3) . . . . ?
C6 N2 C7 C8 5.8(5) . . . . ?
C6 N2 C7 C15 -171.6(3) . . . . ?
N4 N3 C8 C7 2.6(4) . . . . ?
N4 N3 C8 C9 -176.0(3) . . . . ?
N2 C7 C8 N3 -8.1(5) . . . . ?
C15 C7 C8 N3 169.2(3) . . . . ?
N2 C7 C8 C9 170.4(3) . . . . ?
C15 C7 C8 C9 -12.3(5) . . . . ?
C21 P1 C37 C42 -115.3(3) . . . . ?
C31 P1 C37 C42 133.1(3) . . . . ?
Cu1 P1 C37 C42 13.5(3) . . . . ?
C21 P1 C37 C38 64.6(3) . . . . ?
C31 P1 C37 C38 -47.1(3) . . . . ?
Cu1 P1 C37 C38 -166.6(2) . . . . ?
C21 P1 C31 C32 37.3(3) . . . . ?
C37 P1 C31 C32 145.7(3) . . . . ?
Cu1 P1 C31 C32 -86.8(3) . . . . ?
C21 P1 C31 C36 -156.1(3) . . . . ?
C37 P1 C31 C36 -47.7(3) . . . . ?
Cu1 P1 C31 C36 79.8(3) . . . . ?
C1 N1 C5 C4 -1.6(5) . . . . ?
Cu1 N1 C5 C4 170.0(3) . . . . ?
C1 N1 C5 C6 179.8(3) . . . . ?
Cu1 N1 C5 C6 -8.7(3) . . . . ?
N2 C6 C5 N1 -162.8(3) . . . . ?
N4 C6 C5 N1 15.5(4) . . . . ?
N2 C6 C5 C4 18.6(5) . . . . ?
N4 C6 C5 C4 -163.2(3) . . . . ?
C37 P1 C21 C25 176.9(3) . . . . ?
C31 P1 C21 C25 -74.8(3) . . . . ?
Cu1 P1 C21 C25 45.0(3) . . . . ?
C37 P1 C21 C22 5.6(3) . . . . ?
C31 P1 C21 C22 114.0(3) . . . . ?
Cu1 P1 C21 C22 -126.3(3) . . . . ?
C37 P1 C21 Fe1 92.3(2) . . . . ?
C31 P1 C21 Fe1 -159.39(18) . . . . ?
Cu1 P1 C21 Fe1 -39.6(2) . . . . ?
C26 P2 C49 C50 76.1(3) . . . . ?
C43 P2 C49 C50 -33.3(3) . . . . ?
Cu1 P2 C49 C50 -158.6(2) . . . . ?
C26 P2 C49 C54 -106.8(3) . . . . ?
C43 P2 C49 C54 143.7(3) . . . . ?
Cu1 P2 C49 C54 18.5(3) . . . . ?
C49 P2 C26 C30 -4.7(3) . . . . ?
C43 P2 C26 C30 104.0(3) . . . . ?
Cu1 P2 C26 C30 -135.8(3) . . . . ?
C49 P2 C26 C27 170.9(3) . . . . ?
C43 P2 C26 C27 -80.4(3) . . . . ?
Cu1 P2 C26 C27 39.8(3) . . . . ?
C49 P2 C26 Fe1 85.9(2) . . . . ?
C43 P2 C26 Fe1 -165.4(2) . . . . ?
Cu1 P2 C26 Fe1 -45.2(2) . . . . ?
C22 C21 C25 C24 -0.3(4) . . . . ?
P1 C21 C25 C24 -173.0(3) . . . . ?
Fe1 C21 C25 C24 -59.9(2) . . . . ?
C22 C21 C25 Fe1 59.6(2) . . . . ?
P1 C21 C25 Fe1 -113.2(2) . . . . ?
C5 N1 C1 C2 2.4(5) . . . . ?
Cu1 N1 C1 C2 -167.7(3) . . . . ?
C42 C37 C38 C39 0.6(5) . . . . ?
P1 C37 C38 C39 -179.3(3) . . . . ?
N2 C7 C15 C20 131.5(4) . . . . ?
C8 C7 C15 C20 -45.8(5) . . . . ?
N2 C7 C15 C16 -46.0(5) . . . . ?
C8 C7 C15 C16 136.6(4) . . . . ?
N3 C8 C9 C10 -44.7(5) . . . . ?
C7 C8 C9 C10 136.8(4) . . . . ?
N3 C8 C9 C14 133.6(4) . . . . ?
C7 C8 C9 C14 -44.9(5) . . . . ?
C38 C37 C42 C41 0.6(5) . . . . ?
P1 C37 C42 C41 -179.5(3) . . . . ?
C36 C31 C32 C33 -0.8(6) . . . . ?
P1 C31 C32 C33 165.8(3) . . . . ?
C50 C49 C54 C53 -2.7(5) . . . . ?
P2 C49 C54 C53 -179.9(3) . . . . ?
C32 C31 C36 C35 1.7(6) . . . . ?
P1 C31 C36 C35 -165.5(4) . . . . ?
C16 C15 C20 C19 0.4(6) . . . . ?
C7 C15 C20 C19 -177.1(4) . . . . ?
N1 C5 C4 C3 -0.7(5) . . . . ?
C6 C5 C4 C3 177.8(3) . . . . ?
C25 C21 C22 C23 0.0(4) . . . . ?
P1 C21 C22 C23 172.6(3) . . . . ?
Fe1 C21 C22 C23 59.2(3) . . . . ?
C25 C21 C22 Fe1 -59.1(2) . . . . ?
P1 C21 C22 Fe1 113.4(3) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
C54 C49 C50 C51 1.4(5) . . . . ?
P2 C49 C50 C51 178.5(3) . . . . ?
C30 C26 C27 C28 0.1(4) . . . . ?
P2 C26 C27 C28 -176.4(3) . . . . ?
Fe1 C26 C27 C28 -59.9(3) . . . . ?
C30 C26 C27 Fe1 60.0(2) . . . . ?
P2 C26 C27 Fe1 -116.4(2) . . . . ?
C26 P2 C43 C48 -3.7(4) . . . . ?
C49 P2 C43 C48 105.0(4) . . . . ?
Cu1 P2 C43 C48 -123.9(3) . . . . ?
C26 P2 C43 C44 172.7(3) . . . . ?
C49 P2 C43 C44 -78.6(3) . . . . ?
Cu1 P2 C43 C44 52.5(3) . . . . ?
C48 C43 C44 C45 0.8(6) . . . . ?
P2 C43 C44 C45 -175.8(3) . . . . ?
C27 C26 C30 C29 -0.5(4) . . . . ?
P2 C26 C30 C29 175.5(3) . . . . ?
Fe1 C26 C30 C29 59.1(3) . . . . ?
C27 C26 C30 Fe1 -59.6(2) . . . . ?
P2 C26 C30 Fe1 116.5(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C5 C4 C3 C2 2.1(6) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
Fe1 C27 C28 C29 -59.1(3) . . . . ?
C26 C27 C28 Fe1 59.5(2) . . . . ?
C21 C25 C24 C23 0.4(4) . . . . ?
Fe1 C25 C24 C23 -59.3(3) . . . . ?
C21 C25 C24 Fe1 59.8(2) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C20 C15 C16 C17 1.0(6) . . . . ?
C7 C15 C16 C17 178.6(4) . . . . ?
C35 C34 C33 C32 1.1(8) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C25 C24 C23 C22 -0.4(5) . . . . ?
Fe1 C24 C23 C22 -59.3(3) . . . . ?
C25 C24 C23 Fe1 58.8(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
Fe1 C22 C23 C24 59.2(3) . . . . ?
C21 C22 C23 Fe1 -59.0(2) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
C37 C42 C41 C40 -1.6(6) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C44 C43 C48 C47 -0.9(6) . . . . ?
P2 C43 C48 C47 175.5(4) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C31 C36 C35 C34 -1.3(7) . . . . ?
C41 C40 C39 C38 -0.2(7) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C49 C54 C53 C52 2.4(6) . . . . ?
C51 C52 C53 C54 -0.8(6) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C8 C9 C14 C13 -178.2(4) . . . . ?
C14 C9 C10 C11 1.2(6) . . . . ?
C8 C9 C10 C11 179.6(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C15 C20 C19 C18 -1.6(7) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
Fe1 C28 C29 C30 -59.5(3) . . . . ?
C27 C28 C29 Fe1 58.7(3) . . . . ?
C26 C30 C29 C28 0.8(5) . . . . ?
Fe1 C30 C29 C28 59.7(3) . . . . ?
C26 C30 C29 Fe1 -58.9(2) . . . . ?
C44 C45 C46 C47 -1.4(8) . . . . ?
C15 C16 C17 C18 -1.2(7) . . . . ?
C20 C19 C18 C17 1.5(7) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C43 C48 C47 C46 -0.1(8) . . . . ?
C10 C11 C12 C13 -0.1(9) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C9 C14 C13 C12 -1.5(8) . . . . ?
F2 B1 F4 F3A 135.3(11) . . . . ?
F1 B1 F4 F3A -110.2(11) . . . . ?
F2 B1 F3A F4 -94(2) . . . . ?
F1 B1 F3A F4 99.7(10) . . . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1911550'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H37 B Cu F4 Fe N3 P2'
_chemical_formula_weight         899.92

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'
B B 0.0013 0.0007 '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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.3248(6)
_cell_length_b                   16.7020(8)
_cell_length_c                   20.6229(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.495(2)
_cell_angle_gamma                90
_cell_volume                     3893.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.01

_exptl_crystal_description       PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.060
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31102
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7691
_reflns_number_gt                6132
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+1.0271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7691
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.002
_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 0.57256(3) 0.32325(2) 0.64464(2) 0.01828(10) Uani 1 1 d . . . . .
Fe1 Fe 0.54105(3) 0.15424(2) 0.78157(2) 0.01888(10) Uani 1 1 d . . . . .
P1 P 0.57433(6) 0.19145(4) 0.62349(3) 0.01650(14) Uani 1 1 d . . . . .
P2 P 0.58302(5) 0.34801(4) 0.75475(3) 0.01745(15) Uani 1 1 d . . . . .
F2 F 0.82505(14) 0.71609(10) 0.32764(9) 0.0412(4) Uani 1 1 d . . . . .
F3 F 0.94456(15) 0.60795(10) 0.34148(9) 0.0433(4) Uani 1 1 d . . . . .
F1 F 0.89610(16) 0.67914(11) 0.42829(9) 0.0473(5) Uani 1 1 d . . . . .
F4 F 1.01836(14) 0.73282(11) 0.35665(9) 0.0427(4) Uani 1 1 d . . . . .
N2 N 0.45866(17) 0.41562(12) 0.61636(9) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.68444(17) 0.39283(12) 0.59029(9) 0.0207(5) Uani 1 1 d . . . . .
C29 C 0.4429(2) 0.14185(14) 0.58720(11) 0.0186(5) Uani 1 1 d . . . . .
C30 C 0.4447(2) 0.06222(15) 0.56726(12) 0.0215(5) Uani 1 1 d . . . . .
H30 H 0.517098 0.033359 0.569823 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4043(2) 0.23235(15) 0.76710(12) 0.0220(5) Uani 1 1 d . . . . .
H22 H 0.365283 0.246432 0.726621 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6074(2) 0.13046(14) 0.69448(11) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.6381(2) 0.46656(14) 0.57737(11) 0.0185(5) Uani 1 1 d . . . . .
C11 C 0.5185(2) 0.47912(14) 0.59345(11) 0.0184(5) Uani 1 1 d . . . . .
C41 C 0.5056(2) 0.43899(15) 0.77736(11) 0.0208(5) Uani 1 1 d . . . . .
C23 C 0.6910(2) 0.16489(14) 0.56952(12) 0.0189(5) Uani 1 1 d . . . . .
C34 C 0.3367(2) 0.18305(15) 0.58227(12) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.334424 0.237423 0.595657 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2364(2) 0.06699(17) 0.53930(13) 0.0283(6) Uani 1 1 d . . . . .
H32 H 0.165738 0.041309 0.523235 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5077(2) 0.27062(15) 0.79708(11) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.3479(2) 0.42787(16) 0.63196(12) 0.0223(5) Uani 1 1 d . . . . .
H10 H 0.305146 0.384074 0.648302 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7001(2) 0.14917(15) 0.74205(12) 0.0216(5) Uani 1 1 d . . . . .
H14 H 0.754914 0.191955 0.739746 0.026 Uiso 1 1 calc R U . . .
N3 N 0.7164(2) 0.67145(15) 0.52529(12) 0.0404(6) Uani 1 1 d . . . . .
H3A H 0.686965 0.720217 0.524817 0.049 Uiso 1 1 calc R U . . .
H3B H 0.788768 0.663232 0.513429 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7028(2) 0.52923(16) 0.55074(11) 0.0230(6) Uani 1 1 d . . . . .
C33 C 0.2337(2) 0.14624(17) 0.55812(13) 0.0277(6) Uani 1 1 d . . . . .
H33 H 0.161517 0.175350 0.554521 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4690(2) 0.55635(15) 0.58601(11) 0.0233(6) Uani 1 1 d . . . . .
C35 C 0.7286(2) 0.35538(15) 0.79757(12) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.5350(2) 0.23112(15) 0.85722(12) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.598478 0.244194 0.887607 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3522(2) 0.56556(17) 0.60303(13) 0.0292(6) Uani 1 1 d . . . . .
H8 H 0.314835 0.616399 0.598951 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3417(2) 0.02480(16) 0.54373(12) 0.0256(6) Uani 1 1 d . . . . .
H31 H 0.343395 -0.029704 0.530653 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4521(2) 0.16936(17) 0.86414(13) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.450615 0.133451 0.899802 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6494(3) 0.60807(16) 0.54456(12) 0.0273(6) Uani 1 1 d . . . . .
C24 C 0.6889(3) 0.20140(17) 0.50917(13) 0.0322(7) Uani 1 1 d . . . . .
H24 H 0.624284 0.235022 0.495791 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3711(2) 0.16980(16) 0.80891(13) 0.0281(6) Uani 1 1 d . . . . .
H21 H 0.306114 0.134420 0.801227 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8274(2) 0.33944(15) 0.76282(13) 0.0239(6) Uani 1 1 d . . . . .
H36 H 0.817858 0.328980 0.717519 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2916(2) 0.50150(16) 0.62553(13) 0.0280(6) Uani 1 1 d . . . . .
H9 H 0.211841 0.507330 0.636629 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5479(2) 0.06114(15) 0.71752(12) 0.0257(6) Uani 1 1 d . . . . .
H17 H 0.482710 0.034749 0.695631 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7441(2) 0.37381(16) 0.86314(13) 0.0283(6) Uani 1 1 d . . . . .
H40 H 0.677805 0.387376 0.887030 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7857(2) 0.11616(17) 0.58835(13) 0.0277(6) Uani 1 1 d . . . . .
H28 H 0.787547 0.089400 0.629049 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9533(2) 0.35488(17) 0.85919(14) 0.0334(7) Uani 1 1 d . . . . .
H38 H 1.029967 0.353987 0.880648 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3918(2) 0.43692(17) 0.79850(14) 0.0324(7) Uani 1 1 d . . . . .
H42 H 0.354883 0.387051 0.806252 0.039 Uiso 1 1 calc R U . . .
C37 C 0.9402(2) 0.33867(17) 0.79382(14) 0.0306(6) Uani 1 1 d . . . . .
H37 H 1.007337 0.327056 0.770008 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8568(3) 0.37235(18) 0.89377(14) 0.0337(7) Uani 1 1 d . . . . .
H39 H 0.867163 0.383524 0.938928 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8177(2) 0.51206(18) 0.53504(13) 0.0301(6) Uani 1 1 d . . . . .
H3 H 0.864617 0.552385 0.516773 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5389(3) 0.61951(16) 0.56281(12) 0.0280(6) Uani 1 1 d . . . . .
H6 H 0.506170 0.671867 0.560084 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7944(2) 0.37867(17) 0.57433(12) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.827566 0.327139 0.582500 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8630(2) 0.43719(19) 0.54589(13) 0.0322(7) Uani 1 1 d . . . . .
H2 H 0.940740 0.424861 0.534175 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6026(3) 0.03875(16) 0.77822(13) 0.0305(6) Uani 1 1 d . . . . .
H16 H 0.580353 -0.005007 0.804260 0.037 Uiso 1 1 calc R U . . .
C43 C 0.3316(3) 0.5085(2) 0.80836(15) 0.0421(8) Uani 1 1 d . . . . .
H43 H 0.253318 0.507211 0.822457 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8740(3) 0.1425(2) 0.48807(16) 0.0446(9) Uani 1 1 d . . . . .
H26 H 0.936940 0.134992 0.460294 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6962(2) 0.09282(16) 0.79345(12) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.747679 0.091674 0.831556 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3848(3) 0.58062(17) 0.79782(14) 0.0350(7) Uani 1 1 d . . . . .
H44 H 0.343872 0.629082 0.805332 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5568(2) 0.51227(16) 0.76644(14) 0.0293(6) Uani 1 1 d . . . . .
H46 H 0.634647 0.514249 0.751771 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8780(2) 0.1063(2) 0.54773(15) 0.0407(8) Uani 1 1 d . . . . .
H27 H 0.944309 0.074370 0.561413 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4969(3) 0.58292(17) 0.77645(15) 0.0349(7) Uani 1 1 d . . . . .
H45 H 0.533467 0.632891 0.768539 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7791(3) 0.18973(19) 0.46819(15) 0.0434(8) Uani 1 1 d . . . . .
H25 H 0.775737 0.214129 0.426506 0.052 Uiso 1 1 calc R U . . .
B1 B 0.9217(3) 0.68486(19) 0.36326(16) 0.0299(7) 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 2.072(2) . ?
Cu1 N1 2.094(2) . ?
Cu1 P1 2.2444(7) . ?
Cu1 P2 2.3041(7) . ?
Fe1 C18 2.010(2) . ?
Fe1 C14 2.023(2) . ?
Fe1 C19 2.025(2) . ?
Fe1 C13 2.028(2) . ?
Fe1 C22 2.033(3) . ?
Fe1 C15 2.036(3) . ?
Fe1 C17 2.045(3) . ?
Fe1 C20 2.046(3) . ?
Fe1 C16 2.053(3) . ?
Fe1 C21 2.054(3) . ?
P1 C13 1.804(2) . ?
P1 C29 1.824(2) . ?
P1 C23 1.834(2) . ?
P2 C18 1.803(2) . ?
P2 C35 1.826(2) . ?
P2 C41 1.829(2) . ?
F2 B1 1.383(4) . ?
F3 B1 1.390(4) . ?
F1 B1 1.393(4) . ?
F4 B1 1.370(4) . ?
N2 C10 1.330(3) . ?
N2 C11 1.359(3) . ?
N1 C1 1.329(3) . ?
N1 C12 1.359(3) . ?
C29 C34 1.384(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C22 C21 1.420(4) . ?
C22 C18 1.440(3) . ?
C22 H22 0.9500 . ?
C13 C14 1.427(3) . ?
C13 C17 1.435(4) . ?
C12 C4 1.408(3) . ?
C12 C11 1.429(3) . ?
C11 C7 1.411(4) . ?
C41 C46 1.379(4) . ?
C41 C42 1.386(4) . ?
C23 C28 1.382(4) . ?
C23 C24 1.385(4) . ?
C34 C33 1.384(4) . ?
C34 H34 0.9500 . ?
C32 C33 1.380(4) . ?
C32 C31 1.383(4) . ?
C32 H32 0.9500 . ?
C18 C19 1.422(3) . ?
C10 C9 1.388(4) . ?
C10 H10 0.9500 . ?
C14 C15 1.420(4) . ?
C14 H14 0.9500 . ?
N3 C5 1.375(3) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C4 C3 1.390(4) . ?
C4 C5 1.451(4) . ?
C33 H33 0.9500 . ?
C7 C8 1.398(4) . ?
C7 C6 1.419(4) . ?
C35 C40 1.388(4) . ?
C35 C36 1.391(4) . ?
C19 C20 1.408(4) . ?
C19 H19 0.9500 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C20 C21 1.418(4) . ?
C20 H20 0.9500 . ?
C5 C6 1.342(4) . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C17 C16 1.413(4) . ?
C17 H17 0.9500 . ?
C40 C39 1.390(4) . ?
C40 H40 0.9500 . ?
C28 C27 1.389(4) . ?
C28 H28 0.9500 . ?
C38 C39 1.372(4) . ?
C38 C37 1.374(4) . ?
C38 H38 0.9500 . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C3 C2 1.365(4) . ?
C3 H3 0.9500 . ?
C6 H6 0.9500 . ?
C1 C2 1.399(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C16 C15 1.413(4) . ?
C16 H16 0.9500 . ?
C43 C44 1.369(4) . ?
C43 H43 0.9500 . ?
C26 C27 1.369(5) . ?
C26 C25 1.375(5) . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C44 C45 1.370(4) . ?
C44 H44 0.9500 . ?
C46 C45 1.383(4) . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?

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 N1 79.79(8) . . ?
N2 Cu1 P1 133.51(6) . . ?
N1 Cu1 P1 115.30(6) . . ?
N2 Cu1 P2 97.90(6) . . ?
N1 Cu1 P2 115.56(6) . . ?
P1 Cu1 P2 111.53(3) . . ?
C18 Fe1 C14 106.58(10) . . ?
C18 Fe1 C19 41.28(10) . . ?
C14 Fe1 C19 114.19(10) . . ?
C18 Fe1 C13 114.45(10) . . ?
C14 Fe1 C13 41.24(10) . . ?
C19 Fe1 C13 146.96(10) . . ?
C18 Fe1 C22 41.72(10) . . ?
C14 Fe1 C22 131.04(10) . . ?
C19 Fe1 C22 69.20(10) . . ?
C13 Fe1 C22 108.41(10) . . ?
C18 Fe1 C15 129.60(11) . . ?
C14 Fe1 C15 40.95(10) . . ?
C19 Fe1 C15 107.23(11) . . ?
C13 Fe1 C15 69.16(10) . . ?
C22 Fe1 C15 170.02(11) . . ?
C18 Fe1 C17 148.57(10) . . ?
C14 Fe1 C17 68.79(11) . . ?
C19 Fe1 C17 169.83(10) . . ?
C13 Fe1 C17 41.26(10) . . ?
C22 Fe1 C17 116.86(11) . . ?
C15 Fe1 C17 68.17(11) . . ?
C18 Fe1 C20 68.97(10) . . ?
C14 Fe1 C20 146.70(11) . . ?
C19 Fe1 C20 40.45(11) . . ?
C13 Fe1 C20 171.47(11) . . ?
C22 Fe1 C20 68.51(10) . . ?
C15 Fe1 C20 115.28(11) . . ?
C17 Fe1 C20 132.18(11) . . ?
C18 Fe1 C16 168.94(11) . . ?
C14 Fe1 C16 68.58(11) . . ?
C19 Fe1 C16 130.46(10) . . ?
C13 Fe1 C16 68.99(10) . . ?
C22 Fe1 C16 148.76(11) . . ?
C15 Fe1 C16 40.42(11) . . ?
C17 Fe1 C16 40.34(10) . . ?
C20 Fe1 C16 109.22(11) . . ?
C18 Fe1 C21 69.24(10) . . ?
C14 Fe1 C21 170.92(11) . . ?
C19 Fe1 C21 68.40(11) . . ?
C13 Fe1 C21 132.21(11) . . ?
C22 Fe1 C21 40.64(10) . . ?
C15 Fe1 C21 147.82(11) . . ?
C17 Fe1 C21 110.28(11) . . ?
C20 Fe1 C21 40.45(11) . . ?
C16 Fe1 C21 116.98(11) . . ?
C13 P1 C29 101.57(11) . . ?
C13 P1 C23 103.55(11) . . ?
C29 P1 C23 103.98(11) . . ?
C13 P1 Cu1 113.58(8) . . ?
C29 P1 Cu1 120.56(8) . . ?
C23 P1 Cu1 111.75(8) . . ?
C18 P2 C35 104.72(11) . . ?
C18 P2 C41 102.92(11) . . ?
C35 P2 C41 104.68(11) . . ?
C18 P2 Cu1 110.55(8) . . ?
C35 P2 Cu1 118.64(9) . . ?
C41 P2 Cu1 113.81(8) . . ?
C10 N2 C11 117.5(2) . . ?
C10 N2 Cu1 128.82(17) . . ?
C11 N2 Cu1 111.34(15) . . ?
C1 N1 C12 118.0(2) . . ?
C1 N1 Cu1 129.84(18) . . ?
C12 N1 Cu1 111.65(15) . . ?
C34 C29 C30 118.8(2) . . ?
C34 C29 P1 119.23(19) . . ?
C30 C29 P1 121.91(19) . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C21 C22 C18 107.7(2) . . ?
C21 C22 Fe1 70.48(15) . . ?
C18 C22 Fe1 68.27(14) . . ?
C21 C22 H22 126.1 . . ?
C18 C22 H22 126.1 . . ?
Fe1 C22 H22 126.7 . . ?
C14 C13 C17 106.8(2) . . ?
C14 C13 P1 122.83(19) . . ?
C17 C13 P1 130.21(19) . . ?
C14 C13 Fe1 69.20(14) . . ?
C17 C13 Fe1 69.99(14) . . ?
P1 C13 Fe1 122.56(13) . . ?
N1 C12 C4 123.1(2) . . ?
N1 C12 C11 116.6(2) . . ?
C4 C12 C11 120.3(2) . . ?
N2 C11 C7 123.2(2) . . ?
N2 C11 C12 117.8(2) . . ?
C7 C11 C12 119.0(2) . . ?
C46 C41 C42 118.8(2) . . ?
C46 C41 P2 118.87(19) . . ?
C42 C41 P2 121.9(2) . . ?
C28 C23 C24 118.9(2) . . ?
C28 C23 P1 123.16(19) . . ?
C24 C23 P1 117.7(2) . . ?
C29 C34 C33 121.0(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C19 C18 C22 107.2(2) . . ?
C19 C18 P2 132.11(19) . . ?
C22 C18 P2 120.45(18) . . ?
C19 C18 Fe1 69.94(14) . . ?
C22 C18 Fe1 70.01(14) . . ?
P2 C18 Fe1 121.14(12) . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C15 C14 C13 108.2(2) . . ?
C15 C14 Fe1 70.01(15) . . ?
C13 C14 Fe1 69.57(14) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
Fe1 C14 H14 126.1 . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C3 C4 C12 117.0(2) . . ?
C3 C4 C5 123.9(2) . . ?
C12 C4 C5 119.0(2) . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C8 C7 C11 116.7(2) . . ?
C8 C7 C6 123.9(2) . . ?
C11 C7 C6 119.4(2) . . ?
C40 C35 C36 119.1(2) . . ?
C40 C35 P2 122.9(2) . . ?
C36 C35 P2 117.95(19) . . ?
C20 C19 C18 108.5(2) . . ?
C20 C19 Fe1 70.59(15) . . ?
C18 C19 Fe1 68.78(14) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe1 C19 H19 126.5 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C19 C20 C21 108.5(2) . . ?
C19 C20 Fe1 68.96(14) . . ?
C21 C20 Fe1 70.07(15) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
Fe1 C20 H20 126.8 . . ?
C6 C5 N3 120.8(3) . . ?
C6 C5 C4 119.7(2) . . ?
N3 C5 C4 119.3(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C20 C21 C22 108.0(2) . . ?
C20 C21 Fe1 69.48(15) . . ?
C22 C21 Fe1 68.88(14) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 127.2 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C8 C9 C10 119.3(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C16 C17 C13 108.5(2) . . ?
C16 C17 Fe1 70.16(15) . . ?
C13 C17 Fe1 68.74(14) . . ?
C16 C17 H17 125.7 . . ?
C13 C17 H17 125.7 . . ?
Fe1 C17 H17 126.9 . . ?
C35 C40 C39 119.8(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C6 C7 122.5(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C15 C16 C17 108.1(2) . . ?
C15 C16 Fe1 69.13(15) . . ?
C17 C16 Fe1 69.50(15) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 127.0 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C16 C15 C14 108.3(2) . . ?
C16 C15 Fe1 70.45(15) . . ?
C14 C15 Fe1 69.03(14) . . ?
C16 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Fe1 C15 H15 126.3 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C41 C46 C45 121.2(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
F4 B1 F2 109.8(2) . . ?
F4 B1 F3 110.0(2) . . ?
F2 B1 F3 109.5(3) . . ?
F4 B1 F1 110.5(3) . . ?
F2 B1 F1 109.4(2) . . ?
F3 B1 F1 107.5(2) . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1911549'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2019-06-24 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H39 B Cl2 Cu F4 Fe N3 P2'
_chemical_formula_weight         984.85

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'
B B 0.0013 0.0007 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.1758(5)
_cell_length_b                   15.3256(4)
_cell_length_c                   18.3409(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.142(2)
_cell_angle_gamma                90
_cell_volume                     4409.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7028
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.49

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.060
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35765
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8689
_reflns_number_gt                6407
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.4172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8689
_refine_ls_number_parameters     583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_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 0.75628(2) 0.64667(2) 0.54972(2) 0.02164(9) Uani 1 1 d . . . . .
Fe1 Fe 0.85604(2) 0.67229(3) 0.36666(2) 0.02281(10) Uani 1 1 d . . . . .
P1 P 0.88751(4) 0.69813(5) 0.55667(4) 0.02114(16) Uani 1 1 d . . . . .
P2 P 0.68964(4) 0.60322(5) 0.43160(4) 0.02219(16) Uani 1 1 d . . . . .
F3 F 0.53396(13) 0.55608(13) 0.93082(10) 0.0513(5) Uani 1 1 d . . . . .
F1 F 0.66277(13) 0.57670(13) 0.90649(12) 0.0582(6) Uani 1 1 d . . . . .
F2 F 0.54679(13) 0.57273(18) 0.81112(10) 0.0747(7) Uani 1 1 d . . . . .
N3 N 0.73956(14) 0.56768(14) 0.63715(12) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.66751(16) 0.55127(16) 0.72499(13) 0.0296(6) Uani 1 1 d . . . . .
F4 F 0.59383(17) 0.45119(13) 0.87668(15) 0.0795(8) Uani 1 1 d . . . . .
N1 N 0.66307(14) 0.72025(14) 0.58515(12) 0.0213(5) Uani 1 1 d . . . . .
C6 C 0.67949(17) 0.60036(17) 0.66717(14) 0.0211(6) Uani 1 1 d . . . . .
C29 C 0.97293(17) 0.65702(17) 0.63342(15) 0.0242(6) Uani 1 1 d . . . . .
C5 C 0.63495(17) 0.68098(17) 0.64040(14) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.72338(18) 0.48271(19) 0.73430(16) 0.0300(7) Uani 1 1 d . . . . .
C2 C 0.55921(19) 0.83268(19) 0.58260(16) 0.0305(7) Uani 1 1 d . . . . .
H2 H 0.533894 0.885725 0.561346 0.037 Uiso 1 1 calc R U . . .
C12 C 0.76833(17) 0.49314(18) 0.67827(15) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.62431(18) 0.79418(18) 0.55701(15) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.642402 0.821898 0.517241 0.032 Uiso 1 1 calc R U . . .
C34 C 0.95329(19) 0.6410(2) 0.70160(16) 0.0349(7) Uani 1 1 d . . . . .
H34 H 0.896530 0.649008 0.706156 0.042 Uiso 1 1 calc R U . . .
C23 C 0.90309(18) 0.81622(18) 0.56399(15) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.92917(17) 0.58943(17) 0.44276(15) 0.0235(6) Uani 1 1 d . . . . .
H17 H 0.910181 0.536915 0.460883 0.028 Uiso 1 1 calc R U . . .
C30 C 1.05645(18) 0.64368(18) 0.62802(17) 0.0293(6) Uani 1 1 d . . . . .
H30 H 1.070998 0.653763 0.581584 0.035 Uiso 1 1 calc R U . . .
C19 C 0.75495(18) 0.6113(2) 0.29607(15) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.750476 0.550860 0.284151 0.039 Uiso 1 1 calc R U . . .
C16 C 0.96389(17) 0.59708(19) 0.37921(16) 0.0296(7) Uani 1 1 d . . . . .
H16 H 0.972785 0.550634 0.347683 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5321(2) 0.79208(19) 0.63967(17) 0.0348(7) Uani 1 1 d . . . . .
H3 H 0.487561 0.816755 0.658525 0.042 Uiso 1 1 calc R U . . .
C18 C 0.72903(16) 0.65261(18) 0.35696(14) 0.0235(6) Uani 1 1 d . . . . .
C13 C 0.92756(16) 0.67443(17) 0.47505(14) 0.0216(6) Uani 1 1 d . . . . .
C31 C 1.11838(19) 0.61585(19) 0.68987(18) 0.0355(7) Uani 1 1 d . . . . .
H31 H 1.175289 0.607428 0.685873 0.043 Uiso 1 1 calc R U . . .
C4 C 0.57055(19) 0.71491(19) 0.66912(16) 0.0305(7) Uani 1 1 d . . . . .
H4 H 0.552896 0.685778 0.708467 0.037 Uiso 1 1 calc R U . . .
C11 C 0.83013(19) 0.43223(19) 0.67207(17) 0.0337(7) Uani 1 1 d . . . . .
H11 H 0.862238 0.438541 0.635386 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8359(2) 0.8694(2) 0.52829(17) 0.0365(7) Uani 1 1 d . . . . .
H24 H 0.782384 0.843995 0.505236 0.044 Uiso 1 1 calc R U . . .
C15 C 0.98296(18) 0.6860(2) 0.37100(16) 0.0326(7) Uani 1 1 d . . . . .
H15 H 1.006159 0.709756 0.332469 0.039 Uiso 1 1 calc R U . . .
C35 C 0.69237(18) 0.48708(19) 0.41207(16) 0.0293(7) Uani 1 1 d . . . . .
C14 C 0.96161(18) 0.73355(19) 0.42994(16) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.968768 0.794600 0.438078 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8431(2) 0.3626(2) 0.72092(19) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.883945 0.319557 0.716700 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7981(2) 0.3531(2) 0.7765(2) 0.0504(10) Uani 1 1 d . . . . .
H9 H 0.809364 0.304278 0.809367 0.060 Uiso 1 1 calc R U . . .
C22 C 0.74629(19) 0.7432(2) 0.35354(17) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.735360 0.786770 0.386846 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0977(2) 0.6004(2) 0.75692(18) 0.0393(8) Uani 1 1 d . . . . .
H32 H 1.140103 0.580702 0.799164 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8458(2) 0.9592(2) 0.52574(19) 0.0466(9) Uani 1 1 d . . . . .
H25 H 0.799644 0.994728 0.500230 0.056 Uiso 1 1 calc R U . . .
C36 C 0.7479(2) 0.4353(2) 0.46345(18) 0.0379(8) Uani 1 1 d . . . . .
H36 H 0.784210 0.461281 0.506579 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9797(2) 0.8547(2) 0.5986(2) 0.0471(9) Uani 1 1 d . . . . .
H28 H 1.025998 0.819390 0.624167 0.057 Uiso 1 1 calc R U . . .
C33 C 1.0156(2) 0.6134(2) 0.76299(17) 0.0432(8) Uani 1 1 d . . . . .
H33 H 1.001607 0.603414 0.809674 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7380(2) 0.4132(2) 0.78450(18) 0.0439(9) Uani 1 1 d . . . . .
H8 H 0.707783 0.407586 0.822622 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6400(2) 0.4490(2) 0.3490(2) 0.0455(9) Uani 1 1 d . . . . .
H40 H 0.601535 0.483760 0.313246 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7828(2) 0.7572(2) 0.29145(18) 0.0434(9) Uani 1 1 d . . . . .
H21 H 0.800423 0.811888 0.276095 0.052 Uiso 1 1 calc R U . . .
B1 B 0.5838(2) 0.5398(2) 0.88202(19) 0.0329(8) Uani 1 1 d . . . . .
C38 C 0.6996(3) 0.3085(2) 0.3907(3) 0.0674(13) Uani 1 1 d . . . . .
H38 H 0.701717 0.247239 0.383328 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9218(3) 0.9960(2) 0.5599(2) 0.0588(11) Uani 1 1 d . . . . .
H26 H 0.928488 1.057564 0.558851 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7514(3) 0.3461(2) 0.4529(2) 0.0543(10) Uani 1 1 d . . . . .
H37 H 0.789634 0.311094 0.488782 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7886(2) 0.6769(2) 0.25672(16) 0.0438(9) Uani 1 1 d . . . . .
H20 H 0.811082 0.667741 0.214097 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6442(3) 0.3591(3) 0.3385(3) 0.0672(13) Uani 1 1 d . . . . .
H39 H 0.608673 0.332612 0.295196 0.081 Uiso 1 1 calc R U . . .
C27 C 0.9896(3) 0.9445(2) 0.5963(2) 0.0702(13) Uani 1 1 d . . . . .
H27 H 1.042760 0.970511 0.619617 0.084 Uiso 1 1 calc R U . . .
C41 C 0.57562(17) 0.62746(19) 0.40712(15) 0.0261(6) Uani 1 1 d . . . . .
C42 C 0.5278(2) 0.5991(2) 0.4546(2) 0.0535(10) Uani 1 1 d . . . . .
H42 H 0.554236 0.565664 0.497627 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4419(2) 0.6184(3) 0.4413(2) 0.0556(10) Uani 1 1 d . . . . .
H43 H 0.409883 0.595826 0.474167 0.067 Uiso 1 1 calc R U . . .
C44 C 0.4034(2) 0.6674(3) 0.3839(2) 0.0625(11) Uani 1 1 d . . . . .
H44 H 0.343881 0.663967 0.362064 0.075 Uiso 1 1 calc R U . A 1
C47 C 0.3513(3) 0.5943(3) 0.9314(2) 0.0688(12) Uani 1 1 d . . . . .
H47A H 0.403892 0.629755 0.938498 0.083 Uiso 1 1 calc R U . B 1
H47B H 0.361744 0.547783 0.969954 0.083 Uiso 1 1 calc R U . B 1
Cl1 Cl 0.26749(8) 0.66031(7) 0.94268(8) 0.0918(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3283(5) 0.5481(16) 0.8436(8) 0.088(3) Uani 0.58(4) 1 d . . P C 1
C45 C 0.4581(7) 0.7260(13) 0.3567(7) 0.055(4) Uani 0.45(2) 1 d . . P D 1
H45 H 0.436202 0.779068 0.332865 0.066 Uiso 0.45(2) 1 calc R U P D 1
C46 C 0.5434(7) 0.7044(12) 0.3658(7) 0.044(3) Uani 0.45(2) 1 d . . P D 1
H46 H 0.579757 0.740105 0.344861 0.052 Uiso 0.45(2) 1 calc R U P D 1
Cl2A Cl 0.3190(7) 0.5210(5) 0.8596(7) 0.060(2) Uani 0.42(4) 1 d . . P C 2
C45A C 0.4455(5) 0.6750(10) 0.3238(9) 0.063(4) Uani 0.55(2) 1 d . . P D 2
H45A H 0.414559 0.691981 0.274927 0.075 Uiso 0.55(2) 1 calc R U P D 2
C46A C 0.5320(5) 0.6574(10) 0.3381(7) 0.048(3) Uani 0.55(2) 1 d . . P D 2
H46A H 0.561240 0.666148 0.299689 0.058 Uiso 0.55(2) 1 calc R U P D 2
H2N H 0.6344(19) 0.5619(19) 0.7492(16) 0.029(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.079(2) . ?
Cu1 N1 2.108(2) . ?
Cu1 P1 2.2386(8) . ?
Cu1 P2 2.2711(8) . ?
Fe1 C17 2.038(3) . ?
Fe1 C18 2.041(3) . ?
Fe1 C13 2.042(3) . ?
Fe1 C14 2.044(3) . ?
Fe1 C22 2.045(3) . ?
Fe1 C20 2.046(3) . ?
Fe1 C15 2.046(3) . ?
Fe1 C19 2.047(3) . ?
Fe1 C21 2.049(3) . ?
Fe1 C16 2.056(3) . ?
P1 C13 1.807(3) . ?
P1 C29 1.827(3) . ?
P1 C23 1.828(3) . ?
P2 C18 1.811(3) . ?
P2 C35 1.818(3) . ?
P2 C41 1.827(3) . ?
F3 B1 1.366(4) . ?
F1 B1 1.369(4) . ?
F2 B1 1.387(4) . ?
N3 C6 1.327(3) . ?
N3 C12 1.385(3) . ?
N2 C6 1.352(3) . ?
N2 C7 1.369(4) . ?
N2 H2N 0.79(3) . ?
F4 B1 1.375(4) . ?
N1 C1 1.336(3) . ?
N1 C5 1.350(3) . ?
C6 C5 1.454(4) . ?
C29 C34 1.385(4) . ?
C29 C30 1.394(4) . ?
C5 C4 1.379(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.405(4) . ?
C2 C3 1.378(4) . ?
C2 C1 1.385(4) . ?
C2 H2 0.9500 . ?
C12 C11 1.393(4) . ?
C1 H1 0.9500 . ?
C34 C33 1.381(4) . ?
C34 H34 0.9500 . ?
C23 C28 1.378(4) . ?
C23 C24 1.388(4) . ?
C17 C16 1.417(4) . ?
C17 C13 1.434(4) . ?
C17 H17 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C19 C20 1.421(4) . ?
C19 C18 1.433(4) . ?
C19 H19 0.9500 . ?
C16 C15 1.413(4) . ?
C16 H16 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C18 C22 1.421(4) . ?
C13 C14 1.425(4) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C11 C10 1.376(4) . ?
C11 H11 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C15 C14 1.415(4) . ?
C15 H15 0.9500 . ?
C35 C36 1.383(4) . ?
C35 C40 1.384(4) . ?
C14 H14 0.9500 . ?
C10 C9 1.397(4) . ?
C10 H10 0.9500 . ?
C9 C8 1.373(4) . ?
C9 H9 0.9500 . ?
C22 C21 1.422(4) . ?
C22 H22 0.9500 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9500 . ?
C25 C26 1.360(5) . ?
C25 H25 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C28 C27 1.388(5) . ?
C28 H28 0.9500 . ?
C33 H33 0.9500 . ?
C8 H8 0.9500 . ?
C40 C39 1.395(5) . ?
C40 H40 0.9500 . ?
C21 C20 1.399(5) . ?
C21 H21 0.9500 . ?
C38 C37 1.368(6) . ?
C38 C39 1.378(6) . ?
C38 H38 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C37 H37 0.9500 . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C27 H27 0.9500 . ?
C41 C46A 1.369(9) . ?
C41 C42 1.369(4) . ?
C41 C46 1.429(13) . ?
C42 C43 1.384(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.319(5) . ?
C43 H43 0.9500 . ?
C44 C45A 1.434(13) . ?
C44 C45 1.432(16) . ?
C44 H44 0.9500 . ?
C47 Cl2A 1.712(9) . ?
C47 Cl2 1.714(7) . ?
C47 Cl1 1.745(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C45 C46 1.390(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C45A C46A 1.385(11) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 80.57(8) . . ?
N3 Cu1 P1 117.48(6) . . ?
N1 Cu1 P1 122.25(6) . . ?
N3 Cu1 P2 116.37(6) . . ?
N1 Cu1 P2 104.02(6) . . ?
P1 Cu1 P2 112.34(3) . . ?
C17 Fe1 C18 111.78(11) . . ?
C17 Fe1 C13 41.16(10) . . ?
C18 Fe1 C13 113.96(10) . . ?
C17 Fe1 C14 68.45(11) . . ?
C18 Fe1 C14 143.24(11) . . ?
C13 Fe1 C14 40.84(10) . . ?
C17 Fe1 C22 138.91(11) . . ?
C18 Fe1 C22 40.70(11) . . ?
C13 Fe1 C22 112.03(11) . . ?
C14 Fe1 C22 113.79(12) . . ?
C17 Fe1 C20 140.98(13) . . ?
C18 Fe1 C20 68.65(11) . . ?
C13 Fe1 C20 176.39(13) . . ?
C14 Fe1 C20 135.60(13) . . ?
C22 Fe1 C20 68.11(13) . . ?
C17 Fe1 C15 68.18(11) . . ?
C18 Fe1 C15 176.24(11) . . ?
C13 Fe1 C15 68.65(11) . . ?
C14 Fe1 C15 40.48(11) . . ?
C22 Fe1 C15 141.63(12) . . ?
C20 Fe1 C15 108.87(12) . . ?
C17 Fe1 C19 112.88(12) . . ?
C18 Fe1 C19 41.04(10) . . ?
C13 Fe1 C19 142.97(11) . . ?
C14 Fe1 C19 175.31(11) . . ?
C22 Fe1 C19 68.41(13) . . ?
C20 Fe1 C19 40.62(12) . . ?
C15 Fe1 C19 135.27(11) . . ?
C17 Fe1 C21 179.06(13) . . ?
C18 Fe1 C21 68.36(12) . . ?
C13 Fe1 C21 137.90(13) . . ?
C14 Fe1 C21 110.85(14) . . ?
C22 Fe1 C21 40.63(11) . . ?
C20 Fe1 C21 39.96(14) . . ?
C15 Fe1 C21 111.74(13) . . ?
C19 Fe1 C21 67.87(14) . . ?
C17 Fe1 C16 40.49(10) . . ?
C18 Fe1 C16 137.34(12) . . ?
C13 Fe1 C16 68.69(11) . . ?
C14 Fe1 C16 68.01(12) . . ?
C22 Fe1 C16 178.02(12) . . ?
C20 Fe1 C16 111.30(12) . . ?
C15 Fe1 C16 40.30(12) . . ?
C19 Fe1 C16 109.85(12) . . ?
C21 Fe1 C16 140.01(12) . . ?
C13 P1 C29 102.25(12) . . ?
C13 P1 C23 100.89(12) . . ?
C29 P1 C23 102.71(13) . . ?
C13 P1 Cu1 114.14(9) . . ?
C29 P1 Cu1 116.78(9) . . ?
C23 P1 Cu1 117.70(9) . . ?
C18 P2 C35 103.31(13) . . ?
C18 P2 C41 104.47(12) . . ?
C35 P2 C41 102.84(13) . . ?
C18 P2 Cu1 115.21(9) . . ?
C35 P2 Cu1 116.50(10) . . ?
C41 P2 Cu1 112.98(9) . . ?
C6 N3 C12 105.5(2) . . ?
C6 N3 Cu1 110.29(17) . . ?
C12 N3 Cu1 144.15(17) . . ?
C6 N2 C7 107.9(2) . . ?
C6 N2 H2N 125(2) . . ?
C7 N2 H2N 127(2) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Cu1 129.64(17) . . ?
C5 N1 Cu1 112.98(17) . . ?
N3 C6 N2 112.0(2) . . ?
N3 C6 C5 122.2(2) . . ?
N2 C6 C5 125.7(2) . . ?
C34 C29 C30 118.6(3) . . ?
C34 C29 P1 117.4(2) . . ?
C30 C29 P1 124.0(2) . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 C6 113.7(2) . . ?
C4 C5 C6 123.4(2) . . ?
N2 C7 C8 132.1(3) . . ?
N2 C7 C12 105.4(2) . . ?
C8 C7 C12 122.5(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
N3 C12 C11 131.3(2) . . ?
N3 C12 C7 109.1(2) . . ?
C11 C12 C7 119.6(2) . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C28 C23 C24 118.5(3) . . ?
C28 C23 P1 123.3(2) . . ?
C24 C23 P1 118.0(2) . . ?
C16 C17 C13 108.4(2) . . ?
C16 C17 Fe1 70.45(16) . . ?
C13 C17 Fe1 69.56(15) . . ?
C16 C17 H17 125.8 . . ?
C13 C17 H17 125.8 . . ?
Fe1 C17 H17 125.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C20 C19 C18 107.7(3) . . ?
C20 C19 Fe1 69.66(18) . . ?
C18 C19 Fe1 69.25(16) . . ?
C20 C19 H19 126.1 . . ?
C18 C19 H19 126.1 . . ?
Fe1 C19 H19 126.5 . . ?
C15 C16 C17 108.0(2) . . ?
C15 C16 Fe1 69.45(16) . . ?
C17 C16 Fe1 69.05(15) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Fe1 C16 H16 127.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C22 C18 C19 107.4(2) . . ?
C22 C18 P2 123.4(2) . . ?
C19 C18 P2 128.9(2) . . ?
C22 C18 Fe1 69.81(16) . . ?
C19 C18 Fe1 69.70(15) . . ?
P2 C18 Fe1 121.91(14) . . ?
C14 C13 C17 106.8(2) . . ?
C14 C13 P1 128.4(2) . . ?
C17 C13 P1 124.8(2) . . ?
C14 C13 Fe1 69.66(16) . . ?
C17 C13 Fe1 69.28(15) . . ?
P1 C13 Fe1 125.26(14) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C16 C15 C14 108.4(2) . . ?
C16 C15 Fe1 70.25(16) . . ?
C14 C15 Fe1 69.68(16) . . ?
C16 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Fe1 C15 H15 125.8 . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 P2 118.1(2) . . ?
C40 C35 P2 122.6(2) . . ?
C15 C14 C13 108.5(2) . . ?
C15 C14 Fe1 69.84(17) . . ?
C13 C14 Fe1 69.50(15) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe1 C14 H14 126.5 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C18 C22 C21 107.9(3) . . ?
C18 C22 Fe1 69.49(16) . . ?
C21 C22 Fe1 69.84(17) . . ?
C18 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
Fe1 C22 H22 126.2 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C35 C36 C37 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C35 C40 C39 119.4(4) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C20 C21 C22 108.6(3) . . ?
C20 C21 Fe1 69.90(18) . . ?
C22 C21 Fe1 69.53(17) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe1 C21 H21 126.5 . . ?
F3 B1 F1 111.3(3) . . ?
F3 B1 F4 109.0(3) . . ?
F1 B1 F4 108.3(3) . . ?
F3 B1 F2 111.1(3) . . ?
F1 B1 F2 108.2(3) . . ?
F4 B1 F2 108.9(3) . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C21 C20 C19 108.4(3) . . ?
C21 C20 Fe1 70.14(18) . . ?
C19 C20 Fe1 69.72(16) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 H20 125.8 . . ?
Fe1 C20 H20 125.9 . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C46A C41 C42 116.8(4) . . ?
C42 C41 C46 114.2(4) . . ?
C46A C41 P2 123.9(4) . . ?
C42 C41 P2 118.2(2) . . ?
C46 C41 P2 120.9(5) . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45A 116.2(4) . . ?
C43 C44 C45 115.1(5) . . ?
C43 C44 H44 122.4 . . ?
C45 C44 H44 122.4 . . ?
Cl2A C47 Cl1 111.8(4) . . ?
Cl2 C47 Cl1 110.8(4) . . ?
Cl2 C47 H47A 109.5 . . ?
Cl1 C47 H47A 109.5 . . ?
Cl2 C47 H47B 109.5 . . ?
Cl1 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C46 C45 C44 119.2(9) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 118.8(9) . . ?
C45 C46 H46 120.6 . . ?
C41 C46 H46 120.6 . . ?
C46A C45A C44 119.0(7) . . ?
C46A C45A H45A 120.5 . . ?
C44 C45A H45A 120.5 . . ?
C41 C46A C45A 120.6(7) . . ?
C41 C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?

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
C12 N3 C6 N2 -0.2(3) . . . . ?
Cu1 N3 C6 N2 -179.21(18) . . . . ?
C12 N3 C6 C5 178.3(2) . . . . ?
Cu1 N3 C6 C5 -0.7(3) . . . . ?
C7 N2 C6 N3 0.6(3) . . . . ?
C7 N2 C6 C5 -177.8(3) . . . . ?
C13 P1 C29 C34 -161.3(2) . . . . ?
C23 P1 C29 C34 94.4(2) . . . . ?
Cu1 P1 C29 C34 -36.0(3) . . . . ?
C13 P1 C29 C30 20.8(3) . . . . ?
C23 P1 C29 C30 -83.5(3) . . . . ?
Cu1 P1 C29 C30 146.1(2) . . . . ?
C1 N1 C5 C4 -1.5(4) . . . . ?
Cu1 N1 C5 C4 -176.2(2) . . . . ?
C1 N1 C5 C6 179.1(2) . . . . ?
Cu1 N1 C5 C6 4.5(3) . . . . ?
N3 C6 C5 N1 -2.7(4) . . . . ?
N2 C6 C5 N1 175.7(3) . . . . ?
N3 C6 C5 C4 178.0(3) . . . . ?
N2 C6 C5 C4 -3.7(4) . . . . ?
C6 N2 C7 C8 -179.7(3) . . . . ?
C6 N2 C7 C12 -0.8(3) . . . . ?
C6 N3 C12 C11 179.5(3) . . . . ?
Cu1 N3 C12 C11 -2.1(5) . . . . ?
C6 N3 C12 C7 -0.3(3) . . . . ?
Cu1 N3 C12 C7 178.1(2) . . . . ?
N2 C7 C12 N3 0.6(3) . . . . ?
C8 C7 C12 N3 179.7(3) . . . . ?
N2 C7 C12 C11 -179.2(3) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C5 N1 C1 C2 1.5(4) . . . . ?
Cu1 N1 C1 C2 175.1(2) . . . . ?
C3 C2 C1 N1 -0.8(5) . . . . ?
C30 C29 C34 C33 0.8(4) . . . . ?
P1 C29 C34 C33 -177.2(3) . . . . ?
C13 P1 C23 C28 -83.0(3) . . . . ?
C29 P1 C23 C28 22.4(3) . . . . ?
Cu1 P1 C23 C28 152.2(2) . . . . ?
C13 P1 C23 C24 92.4(2) . . . . ?
C29 P1 C23 C24 -162.2(2) . . . . ?
Cu1 P1 C23 C24 -32.4(2) . . . . ?
C34 C29 C30 C31 -0.6(4) . . . . ?
P1 C29 C30 C31 177.2(2) . . . . ?
C13 C17 C16 C15 -0.7(3) . . . . ?
Fe1 C17 C16 C15 58.7(2) . . . . ?
C13 C17 C16 Fe1 -59.43(19) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C20 C19 C18 C22 0.6(3) . . . . ?
Fe1 C19 C18 C22 59.9(2) . . . . ?
C20 C19 C18 P2 -174.5(2) . . . . ?
Fe1 C19 C18 P2 -115.2(2) . . . . ?
C20 C19 C18 Fe1 -59.3(2) . . . . ?
C35 P2 C18 C22 -173.4(2) . . . . ?
C41 P2 C18 C22 79.3(3) . . . . ?
Cu1 P2 C18 C22 -45.2(3) . . . . ?
C35 P2 C18 C19 1.0(3) . . . . ?
C41 P2 C18 C19 -106.3(3) . . . . ?
Cu1 P2 C18 C19 129.1(2) . . . . ?
C35 P2 C18 Fe1 -87.76(18) . . . . ?
C41 P2 C18 Fe1 164.97(15) . . . . ?
Cu1 P2 C18 Fe1 40.42(18) . . . . ?
C16 C17 C13 C14 0.2(3) . . . . ?
Fe1 C17 C13 C14 -59.84(19) . . . . ?
C16 C17 C13 P1 179.2(2) . . . . ?
Fe1 C17 C13 P1 119.3(2) . . . . ?
C16 C17 C13 Fe1 59.99(19) . . . . ?
C29 P1 C13 C14 -105.8(3) . . . . ?
C23 P1 C13 C14 0.0(3) . . . . ?
Cu1 P1 C13 C14 127.2(2) . . . . ?
C29 P1 C13 C17 75.4(2) . . . . ?
C23 P1 C13 C17 -178.9(2) . . . . ?
Cu1 P1 C13 C17 -51.7(3) . . . . ?
C29 P1 C13 Fe1 163.30(16) . . . . ?
C23 P1 C13 Fe1 -90.98(18) . . . . ?
Cu1 P1 C13 Fe1 36.25(19) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
N1 C5 C4 C3 0.8(4) . . . . ?
C6 C5 C4 C3 -179.9(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
N3 C12 C11 C10 -178.4(3) . . . . ?
C7 C12 C11 C10 1.4(5) . . . . ?
C28 C23 C24 C25 1.5(4) . . . . ?
P1 C23 C24 C25 -174.1(2) . . . . ?
C17 C16 C15 C14 1.0(3) . . . . ?
Fe1 C16 C15 C14 59.5(2) . . . . ?
C17 C16 C15 Fe1 -58.48(19) . . . . ?
C18 P2 C35 C36 114.5(2) . . . . ?
C41 P2 C35 C36 -137.0(2) . . . . ?
Cu1 P2 C35 C36 -12.8(3) . . . . ?
C18 P2 C35 C40 -66.9(3) . . . . ?
C41 P2 C35 C40 41.6(3) . . . . ?
Cu1 P2 C35 C40 165.8(2) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
Fe1 C15 C14 C13 58.9(2) . . . . ?
C16 C15 C14 Fe1 -59.8(2) . . . . ?
C17 C13 C14 C15 0.5(3) . . . . ?
P1 C13 C14 C15 -178.6(2) . . . . ?
Fe1 C13 C14 C15 -59.1(2) . . . . ?
C17 C13 C14 Fe1 59.59(18) . . . . ?
P1 C13 C14 Fe1 -119.5(2) . . . . ?
C12 C11 C10 C9 -1.6(5) . . . . ?
C11 C10 C9 C8 0.5(6) . . . . ?
C19 C18 C22 C21 -0.3(3) . . . . ?
P2 C18 C22 C21 175.1(2) . . . . ?
Fe1 C18 C22 C21 59.5(2) . . . . ?
C19 C18 C22 Fe1 -59.81(19) . . . . ?
P2 C18 C22 Fe1 115.6(2) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
P2 C35 C36 C37 178.2(2) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
P1 C23 C28 C27 174.1(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C29 C34 C33 C32 -0.9(5) . . . . ?
C10 C9 C8 C7 0.9(6) . . . . ?
N2 C7 C8 C9 177.8(4) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C36 C35 C40 C39 0.0(4) . . . . ?
P2 C35 C40 C39 -178.5(3) . . . . ?
C18 C22 C21 C20 -0.1(4) . . . . ?
Fe1 C22 C21 C20 59.2(2) . . . . ?
C18 C22 C21 Fe1 -59.3(2) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C39 C38 C37 C36 0.1(5) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C22 C21 C20 C19 0.5(4) . . . . ?
Fe1 C21 C20 C19 59.5(2) . . . . ?
C22 C21 C20 Fe1 -58.9(2) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
Fe1 C19 C20 C21 -59.7(2) . . . . ?
C18 C19 C20 Fe1 59.00(19) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C35 C40 C39 C38 0.4(5) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C23 C28 C27 C26 0.9(6) . . . . ?
C18 P2 C41 C46A 13.8(9) . . . . ?
C35 P2 C41 C46A -93.8(9) . . . . ?
Cu1 P2 C41 C46A 139.8(9) . . . . ?
C18 P2 C41 C42 -178.9(3) . . . . ?
C35 P2 C41 C42 73.4(3) . . . . ?
Cu1 P2 C41 C42 -53.0(3) . . . . ?
C18 P2 C41 C46 -29.4(8) . . . . ?
C35 P2 C41 C46 -137.0(8) . . . . ?
Cu1 P2 C41 C46 96.6(8) . . . . ?
C46A C41 C42 C43 -14.6(10) . . . . ?
C46 C41 C42 C43 25.7(10) . . . . ?
P2 C41 C42 C43 177.2(3) . . . . ?
C41 C42 C43 C44 -2.5(6) . . . . ?
C42 C43 C44 C45A 20.0(10) . . . . ?
C42 C43 C44 C45 -24.5(10) . . . . ?
C43 C44 C45 C46 27.9(13) . . . . ?
C44 C45 C46 C41 -4.8(14) . . . . ?
C42 C41 C46 C45 -21.2(12) . . . . ?
P2 C41 C46 C45 -171.8(7) . . . . ?
C43 C44 C45A C46A -20.9(12) . . . . ?
C42 C41 C46A C45A 13.1(12) . . . . ?
P2 C41 C46A C45A -179.5(6) . . . . ?
C44 C45A C46A C41 4.3(13) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.067

