# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Ian Dance'
'John C McMurtrie'

_publ_contact_author_name        'Ian Dance'
_publ_contact_author_email       I.DANCE@UNSW.EDU.AU

_publ_section_title              
;
Crystal packing in metal complexes of
4'-phenylterpyridine and related ligands: occurrence of the
two-dimensional and one-dimensional terpy embrace arrays
;

# Attachment 'B821883H_1a_cif.txt'

data_jcm10_1a
_database_code_depnum_ccdc_archive 'CCDC 712223'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Ni(terpyPh)2](PF6)2.4MeCN'
_chemical_melting_point          ?
_chemical_formula_moiety         
;C42 H30 N6 Ni1, 2(P1 F6), 4(C2 H3 N1)
;
_chemical_formula_sum            'C50 H42 F12 N10 Ni P2'
_chemical_formula_weight         1131.59

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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   12.278(1)
_cell_length_b                   12.330(1)
_cell_length_c                   31.945(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.370(2)
_cell_angle_gamma                90.00
_cell_volume                     4822.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1023
_cell_measurement_theta_min      2.360
_cell_measurement_theta_max      28.228

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32217
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         28.79
_reflns_number_total             11544
_reflns_number_gt                11020
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0080P)²+21.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_number_reflns         11544
_refine_ls_number_parameters     643
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.92384(2) 0.79085(3) 0.475471(13) 0.01647(7) Uani 1 1 d . . .
P1A P 0.63600(15) 0.63614(15) 0.61035(6) 0.0267(3) Uiso 0.60 1 d PD A 1
F1A F 0.5911(4) 0.5702(4) 0.57098(16) 0.0483(4) Uiso 0.60 1 d PD A 1
F2A F 0.5119(5) 0.6431(5) 0.6247(2) 0.0483(4) Uiso 0.60 1 d PD A 1
F3A F 0.6744(4) 0.7074(4) 0.65005(14) 0.0483(4) Uiso 0.60 1 d PD A 1
F4A F 0.7546(4) 0.6340(4) 0.59629(15) 0.0483(4) Uiso 0.60 1 d PD A 1
F5A F 0.6120(4) 0.7445(4) 0.58412(14) 0.0483(4) Uiso 0.60 1 d PD A 1
F6A F 0.6566(4) 0.5307(4) 0.63589(15) 0.0483(4) Uiso 0.60 1 d PD A 1
P1B P 0.6180(2) 0.6552(2) 0.60934(9) 0.0267(3) Uiso 0.40 1 d PD B 2
F1B F 0.6110(6) 0.5523(6) 0.5770(2) 0.0483(4) Uiso 0.40 1 d PD B 2
F2B F 0.5034(7) 0.6243(7) 0.6225(3) 0.0483(4) Uiso 0.40 1 d PD B 2
F3B F 0.6349(5) 0.7441(5) 0.6422(2) 0.0483(4) Uiso 0.40 1 d PD B 2
F4B F 0.7390(5) 0.6747(5) 0.5954(2) 0.0483(4) Uiso 0.40 1 d PD B 2
F5B F 0.5704(5) 0.7296(5) 0.5742(2) 0.0483(4) Uiso 0.40 1 d PD B 2
F6B F 0.6697(6) 0.5668(5) 0.6442(2) 0.0483(4) Uiso 0.40 1 d PD B 2
P2A P 1.0434(2) 0.4629(2) 0.34567(9) 0.0285(3) Uiso 0.50 1 d PD C 1
F7A F 0.9700(5) 0.4262(5) 0.37817(18) 0.0586(4) Uiso 0.50 1 d PD C 1
F8A F 1.0383(5) 0.5856(5) 0.3607(2) 0.0586(4) Uiso 0.50 1 d PD C 1
F9A F 1.1339(5) 0.5019(5) 0.31361(19) 0.0586(4) Uiso 0.50 1 d PD C 1
F10A F 1.0632(5) 0.3452(5) 0.3301(2) 0.0586(4) Uiso 0.50 1 d PD C 1
F11A F 0.9539(5) 0.4840(5) 0.31047(18) 0.0586(4) Uiso 0.50 1 d PD C 1
F12A F 1.1484(5) 0.4470(5) 0.37905(19) 0.0586(4) Uiso 0.50 1 d PD C 1
P2B P 1.0577(2) 0.4801(2) 0.34543(9) 0.0285(3) Uiso 0.50 1 d PD D 2
F7B F 0.9456(5) 0.4741(5) 0.36767(19) 0.0586(4) Uiso 0.50 1 d PD D 2
F8B F 1.0798(5) 0.5936(5) 0.3648(2) 0.0586(4) Uiso 0.50 1 d PD D 2
F9B F 1.1662(5) 0.4790(5) 0.32474(19) 0.0586(4) Uiso 0.50 1 d PD D 2
F10B F 1.0346(5) 0.3571(5) 0.3285(2) 0.0586(4) Uiso 0.50 1 d PD D 2
F11B F 0.9961(5) 0.5236(5) 0.30446(18) 0.0586(4) Uiso 0.50 1 d PD D 2
F12B F 1.1162(5) 0.4304(5) 0.38701(19) 0.0586(4) Uiso 0.50 1 d PD D 2
N1 N 0.9931(2) 0.6411(2) 0.49170(8) 0.0179(5) Uani 1 1 d . . .
N2 N 0.9368(2) 0.7988(2) 0.53667(9) 0.0179(6) Uani 1 1 d . . .
N3 N 0.8585(2) 0.9427(2) 0.48571(8) 0.0189(5) Uani 1 1 d . . .
N4 N 1.0722(2) 0.8579(2) 0.46113(8) 0.0190(5) Uani 1 1 d . . .
N5 N 0.9106(2) 0.7863(2) 0.41416(9) 0.0174(6) Uani 1 1 d . . .
N6 N 0.7691(2) 0.7248(2) 0.46322(8) 0.0182(5) Uani 1 1 d . . .
N7 N 0.7331(3) 0.2921(4) 0.58445(13) 0.0609(12) Uani 1 1 d . . .
N8 N 0.6235(5) 1.0002(4) 0.65321(17) 0.0897(18) Uani 1 1 d U . .
N9 N 0.6890(4) 0.4567(5) 0.30036(16) 0.0823(17) Uani 1 1 d U . .
N10 N 1.4115(4) 0.5716(4) 0.35908(14) 0.0616(12) Uani 1 1 d . . .
C1 C 1.0166(2) 0.5631(3) 0.46588(10) 0.0219(6) Uani 1 1 d . . .
H1 H 1.0058 0.5752 0.4365 0.026 Uiso 1 1 calc R . .
C2 C 1.0561(3) 0.4646(3) 0.48003(12) 0.0265(7) Uani 1 1 d . . .
H2 H 1.0711 0.4088 0.4608 0.032 Uiso 1 1 calc R . .
C3 C 1.0734(3) 0.4481(3) 0.52201(13) 0.0312(8) Uani 1 1 d . . .
H3 H 1.1003 0.3803 0.5325 0.037 Uiso 1 1 calc R . .
C4 C 1.0520(3) 0.5298(3) 0.54919(10) 0.0257(7) Uani 1 1 d . . .
H4 H 1.0659 0.5206 0.5786 0.031 Uiso 1 1 calc R . .
C5 C 1.0100(2) 0.6253(2) 0.53304(10) 0.0200(6) Uani 1 1 d . . .
C6 C 0.9788(2) 0.7158(2) 0.55866(9) 0.0191(6) Uani 1 1 d . . .
C7 C 0.9881(3) 0.7188(3) 0.60180(10) 0.0226(6) Uani 1 1 d . . .
H7 H 1.0192 0.6595 0.6175 0.027 Uiso 1 1 calc R . .
C8 C 0.9522(3) 0.8083(3) 0.62183(11) 0.0229(7) Uani 1 1 d . . .
C9 C 0.9092(3) 0.8934(3) 0.59831(10) 0.0225(6) Uani 1 1 d . . .
H9 H 0.8833 0.9562 0.6116 0.027 Uiso 1 1 calc R . .
C10 C 0.9041(2) 0.8869(2) 0.55559(10) 0.0204(6) Uani 1 1 d . . .
C11 C 0.8624(2) 0.9712(2) 0.52629(9) 0.0193(6) Uani 1 1 d . . .
C12 C 0.8301(3) 1.0713(3) 0.53826(10) 0.0248(6) Uani 1 1 d . . .
H12 H 0.8344 1.0908 0.5671 0.030 Uiso 1 1 calc R . .
C13 C 0.7911(3) 1.1436(3) 0.50802(13) 0.0311(8) Uani 1 1 d . . .
H13 H 0.7680 1.2139 0.5158 0.037 Uiso 1 1 calc R . .
C14 C 0.7858(3) 1.1140(3) 0.46695(11) 0.0273(7) Uani 1 1 d . . .
H14 H 0.7588 1.1628 0.4456 0.033 Uiso 1 1 calc R . .
C15 C 0.8202(2) 1.0122(3) 0.45707(10) 0.0223(6) Uani 1 1 d . . .
H15 H 0.8162 0.9910 0.4284 0.027 Uiso 1 1 calc R . .
C16 C 0.9616(3) 0.8141(3) 0.66792(11) 0.0247(7) Uani 1 1 d . . .
C17 C 0.9547(3) 0.7203(3) 0.69127(11) 0.0319(7) Uani 1 1 d . . .
H17 H 0.9408 0.6529 0.6775 0.038 Uiso 1 1 calc R . .
C18 C 0.9681(3) 0.7242(3) 0.73431(11) 0.0373(9) Uani 1 1 d . . .
H18 H 0.9644 0.6595 0.7503 0.045 Uiso 1 1 calc R . .
C19 C 0.9866(4) 0.8211(4) 0.75399(12) 0.0374(9) Uani 1 1 d . . .
H19 H 0.9970 0.8237 0.7838 0.045 Uiso 1 1 calc R . .
C20 C 0.9904(3) 0.9136(3) 0.73147(11) 0.0364(8) Uani 1 1 d . . .
H20 H 1.0017 0.9811 0.7455 0.044 Uiso 1 1 calc R . .
C21 C 0.9779(3) 0.9105(3) 0.68840(11) 0.0306(7) Uani 1 1 d . . .
H21 H 0.9806 0.9758 0.6728 0.037 Uiso 1 1 calc R . .
C22 C 1.1530(3) 0.8915(3) 0.48757(10) 0.0234(6) Uani 1 1 d . . .
H22 H 1.1435 0.8885 0.5168 0.028 Uiso 1 1 calc R . .
C23 C 1.2491(3) 0.9301(3) 0.47508(11) 0.0270(7) Uani 1 1 d . . .
H23 H 1.3059 0.9527 0.4950 0.032 Uiso 1 1 calc R . .
C24 C 1.2616(3) 0.9355(3) 0.43291(12) 0.0291(8) Uani 1 1 d . . .
H24 H 1.3277 0.9619 0.4230 0.035 Uiso 1 1 calc R . .
C25 C 1.1774(3) 0.9022(3) 0.40511(11) 0.0271(7) Uani 1 1 d . . .
H25 H 1.1841 0.9064 0.3757 0.033 Uiso 1 1 calc R . .
C26 C 1.0846(2) 0.8633(2) 0.42006(10) 0.0209(6) Uani 1 1 d . . .
C27 C 0.9901(2) 0.8247(2) 0.39295(9) 0.0185(5) Uani 1 1 d . . .
C28 C 0.9804(3) 0.8275(3) 0.35005(9) 0.0216(6) Uani 1 1 d . . .
H28 H 1.0378 0.8561 0.3351 0.026 Uiso 1 1 calc R . .
C29 C 0.8877(3) 0.7890(3) 0.32885(11) 0.0220(7) Uani 1 1 d . . .
C30 C 0.8055(3) 0.7490(3) 0.35169(10) 0.0221(6) Uani 1 1 d . . .
H30 H 0.7404 0.7209 0.3377 0.027 Uiso 1 1 calc R . .
C31 C 0.8185(2) 0.7503(2) 0.39434(9) 0.0189(6) Uani 1 1 d . . .
C32 C 0.7372(2) 0.7168(2) 0.42251(9) 0.0194(6) Uani 1 1 d . . .
C33 C 0.6347(3) 0.6812(3) 0.40911(10) 0.0261(7) Uani 1 1 d . . .
H33 H 0.6132 0.6755 0.3800 0.031 Uiso 1 1 calc R . .
C34 C 0.5644(3) 0.6542(3) 0.43826(13) 0.0308(8) Uani 1 1 d . . .
H34 H 0.4927 0.6300 0.4296 0.037 Uiso 1 1 calc R . .
C35 C 0.5963(3) 0.6618(3) 0.47977(11) 0.0272(7) Uani 1 1 d . . .
H35 H 0.5481 0.6431 0.5005 0.033 Uiso 1 1 calc R . .
C36 C 0.7007(3) 0.6974(3) 0.49087(10) 0.0218(6) Uani 1 1 d . . .
H36 H 0.7241 0.7024 0.5198 0.026 Uiso 1 1 calc R . .
C37 C 0.8741(3) 0.7914(3) 0.28293(11) 0.0243(7) Uani 1 1 d . . .
C38 C 0.9630(3) 0.7833(3) 0.25971(10) 0.0311(7) Uani 1 1 d . . .
H38 H 1.0336 0.7723 0.2734 0.037 Uiso 1 1 calc R . .
C39 C 0.9505(3) 0.7912(3) 0.21677(11) 0.0367(8) Uani 1 1 d . . .
H39 H 1.0126 0.7859 0.2009 0.044 Uiso 1 1 calc R . .
C40 C 0.8499(4) 0.8065(4) 0.19683(12) 0.0362(9) Uani 1 1 d . . .
H40 H 0.8419 0.8131 0.1671 0.043 Uiso 1 1 calc R . .
C41 C 0.7601(3) 0.8123(3) 0.21959(11) 0.0351(8) Uani 1 1 d . . .
H41 H 0.6895 0.8206 0.2056 0.042 Uiso 1 1 calc R . .
C42 C 0.7715(3) 0.8064(3) 0.26239(11) 0.0301(7) Uani 1 1 d . . .
H42 H 0.7092 0.8125 0.2781 0.036 Uiso 1 1 calc R . .
C43 C 0.7946(4) 0.3439(4) 0.60221(14) 0.0439(10) Uani 1 1 d . . .
C44 C 0.8772(4) 0.4087(4) 0.62424(17) 0.0578(12) Uani 1 1 d . . .
H44A H 0.9486 0.3742 0.6225 0.087 Uiso 1 1 calc R . .
H44B H 0.8615 0.4151 0.6538 0.087 Uiso 1 1 calc R . .
H44C H 0.8780 0.4810 0.6116 0.087 Uiso 1 1 calc R . .
C45 C 0.6544(4) 0.9572(4) 0.68239(15) 0.0542(13) Uani 1 1 d . . .
C46 C 0.6948(4) 0.9015(4) 0.71944(14) 0.0506(11) Uani 1 1 d . . .
H46A H 0.7687 0.9270 0.7280 0.076 Uiso 1 1 calc R . .
H46B H 0.6966 0.8234 0.7138 0.076 Uiso 1 1 calc R . .
H46C H 0.6468 0.9157 0.7420 0.076 Uiso 1 1 calc R . .
C47 C 0.7284(4) 0.4848(5) 0.27259(17) 0.0548(13) Uani 1 1 d . . .
C48 C 0.7781(4) 0.5193(4) 0.23578(14) 0.0508(11) Uani 1 1 d . . .
H48A H 0.7343 0.5773 0.2220 0.076 Uiso 1 1 calc R . .
H48B H 0.7822 0.4579 0.2165 0.076 Uiso 1 1 calc R . .
H48C H 0.8519 0.5463 0.2437 0.076 Uiso 1 1 calc R . .
C49 C 1.3534(4) 0.6349(4) 0.34545(13) 0.0422(9) Uani 1 1 d . . .
C50 C 1.2839(5) 0.7170(5) 0.32789(18) 0.0611(13) Uani 1 1 d . . .
H50A H 1.2810 0.7126 0.2972 0.092 Uiso 1 1 calc R . .
H50B H 1.3123 0.7882 0.3370 0.092 Uiso 1 1 calc R . .
H50C H 1.2104 0.7072 0.3372 0.092 Uiso 1 1 calc R . .


_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
Ni1 N2 1.952(3) . ?
Ni1 N5 1.954(3) . ?
Ni1 N3 2.073(3) . ?
Ni1 N6 2.076(3) . ?
Ni1 N1 2.082(3) . ?
Ni1 N4 2.083(3) . ?
P1A F6A 1.546(5) . ?
P1A F4A 1.556(5) . ?
P1A F1A 1.562(5) . ?
P1A F3A 1.585(5) . ?
P1A F5A 1.593(5) . ?
P1A F2A 1.626(6) . ?
P1B F3B 1.521(7) . ?
P1B F5B 1.530(7) . ?
P1B F2B 1.546(8) . ?
P1B F4B 1.601(7) . ?
P1B F1B 1.634(8) . ?
P1B F6B 1.651(7) . ?
P2A F7A 1.496(6) . ?
P2A F11A 1.534(6) . ?
P2A F10A 1.558(7) . ?
P2A F8A 1.591(6) . ?
P2A F12A 1.621(6) . ?
P2A F9A 1.639(6) . ?
P2B F9B 1.531(6) . ?
P2B F8B 1.546(6) . ?
P2B F11B 1.556(6) . ?
P2B F12B 1.585(6) . ?
P2B F7B 1.597(6) . ?
P2B F10B 1.628(7) . ?
N1 C1 1.314(4) . ?
N1 C5 1.335(4) . ?
N2 C10 1.320(4) . ?
N2 C6 1.323(4) . ?
N3 C15 1.314(4) . ?
N3 C11 1.340(4) . ?
N4 C22 1.319(4) . ?
N4 C26 1.334(4) . ?
N5 C27 1.317(4) . ?
N5 C31 1.330(4) . ?
N6 C36 1.309(4) . ?
N6 C32 1.333(4) . ?
N7 C43 1.111(6) . ?
N8 C45 1.114(7) . ?
N9 C47 1.099(6) . ?
N10 C49 1.123(6) . ?
C1 C2 1.372(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.453(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(5) . ?
C8 C16 1.470(5) . ?
C9 C10 1.364(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.465(4) . ?
C11 C12 1.360(4) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.364(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.361(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.473(4) . ?
C27 C28 1.367(4) . ?
C28 C29 1.364(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 C37 1.464(5) . ?
C30 C31 1.359(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.454(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.359(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.369(5) . ?
C37 C42 1.387(5) . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.360(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.433(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.424(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.430(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.412(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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 Ni1 N5 178.75(11) . . ?
N2 Ni1 N3 78.45(11) . . ?
N5 Ni1 N3 100.38(10) . . ?
N2 Ni1 N6 102.25(11) . . ?
N5 Ni1 N6 78.17(11) . . ?
N3 Ni1 N6 91.41(10) . . ?
N2 Ni1 N1 78.13(11) . . ?
N5 Ni1 N1 103.04(10) . . ?
N3 Ni1 N1 156.57(10) . . ?
N6 Ni1 N1 92.85(10) . . ?
N2 Ni1 N4 101.20(11) . . ?
N5 Ni1 N4 78.36(11) . . ?
N3 Ni1 N4 91.79(10) . . ?
N6 Ni1 N4 156.50(10) . . ?
N1 Ni1 N4 93.40(10) . . ?
F6A P1A F4A 91.1(3) . . ?
F6A P1A F1A 91.2(3) . . ?
F4A P1A F1A 92.3(3) . . ?
F6A P1A F3A 91.0(3) . . ?
F4A P1A F3A 90.7(3) . . ?
F1A P1A F3A 176.3(3) . . ?
F6A P1A F5A 178.8(3) . . ?
F4A P1A F5A 90.1(3) . . ?
F1A P1A F5A 88.5(3) . . ?
F3A P1A F5A 89.3(3) . . ?
F6A P1A F2A 90.8(3) . . ?
F4A P1A F2A 177.9(3) . . ?
F1A P1A F2A 88.5(3) . . ?
F3A P1A F2A 88.5(3) . . ?
F5A P1A F2A 88.0(3) . . ?
F3B P1B F5B 95.6(4) . . ?
F3B P1B F2B 93.9(4) . . ?
F5B P1B F2B 92.4(5) . . ?
F3B P1B F4B 90.2(4) . . ?
F5B P1B F4B 90.9(4) . . ?
F2B P1B F4B 174.4(4) . . ?
F3B P1B F1B 173.5(4) . . ?
F5B P1B F1B 90.2(4) . . ?
F2B P1B F1B 88.6(4) . . ?
F4B P1B F1B 86.9(4) . . ?
F3B P1B F6B 89.1(4) . . ?
F5B P1B F6B 175.2(4) . . ?
F2B P1B F6B 88.0(5) . . ?
F4B P1B F6B 88.3(4) . . ?
F1B P1B F6B 85.1(3) . . ?
F7A P2A F11A 97.1(4) . . ?
F7A P2A F10A 93.2(4) . . ?
F11A P2A F10A 92.6(4) . . ?
F7A P2A F8A 92.2(4) . . ?
F11A P2A F8A 91.0(3) . . ?
F10A P2A F8A 173.1(4) . . ?
F7A P2A F12A 89.9(3) . . ?
F11A P2A F12A 172.9(4) . . ?
F10A P2A F12A 87.8(4) . . ?
F8A P2A F12A 87.9(3) . . ?
F7A P2A F9A 174.4(4) . . ?
F11A P2A F9A 88.5(3) . . ?
F10A P2A F9A 86.9(4) . . ?
F8A P2A F9A 87.3(3) . . ?
F12A P2A F9A 84.5(3) . . ?
F9B P2B F8B 92.8(3) . . ?
F9B P2B F11B 91.3(3) . . ?
F8B P2B F11B 94.9(4) . . ?
F9B P2B F12B 90.3(3) . . ?
F8B P2B F12B 87.7(4) . . ?
F11B P2B F12B 176.9(4) . . ?
F9B P2B F7B 176.7(4) . . ?
F8B P2B F7B 89.7(3) . . ?
F11B P2B F7B 90.6(3) . . ?
F12B P2B F7B 87.7(3) . . ?
F9B P2B F10B 89.0(4) . . ?
F8B P2B F10B 175.8(4) . . ?
F11B P2B F10B 88.8(4) . . ?
F12B P2B F10B 88.5(4) . . ?
F7B P2B F10B 88.3(3) . . ?
C1 N1 C5 119.3(3) . . ?
C1 N1 Ni1 126.7(2) . . ?
C5 N1 Ni1 113.9(2) . . ?
C10 N2 C6 120.8(3) . . ?
C10 N2 Ni1 119.7(2) . . ?
C6 N2 Ni1 119.5(2) . . ?
C15 N3 C11 119.2(3) . . ?
C15 N3 Ni1 127.0(2) . . ?
C11 N3 Ni1 113.8(2) . . ?
C22 N4 C26 118.5(3) . . ?
C22 N4 Ni1 127.7(2) . . ?
C26 N4 Ni1 113.8(2) . . ?
C27 N5 C31 120.7(3) . . ?
C27 N5 Ni1 119.8(2) . . ?
C31 N5 Ni1 119.3(2) . . ?
C36 N6 C32 118.9(3) . . ?
C36 N6 Ni1 126.8(2) . . ?
C32 N6 Ni1 114.21(19) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 113.8(3) . . ?
C7 C6 C5 125.5(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 C16 120.3(3) . . ?
C9 C8 C16 120.6(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 121.0(3) . . ?
N2 C10 C11 113.3(3) . . ?
C9 C10 C11 125.7(3) . . ?
N3 C11 C12 121.3(3) . . ?
N3 C11 C10 114.6(3) . . ?
C12 C11 C10 124.0(3) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 C8 121.3(3) . . ?
C17 C16 C8 119.8(3) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C23 123.3(3) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N4 C26 C25 121.7(3) . . ?
N4 C26 C27 114.7(3) . . ?
C25 C26 C27 123.6(3) . . ?
N5 C27 C28 120.9(3) . . ?
N5 C27 C26 113.3(3) . . ?
C28 C27 C26 125.8(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 C37 121.1(3) . . ?
C30 C29 C37 120.3(3) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N5 C31 C30 120.8(3) . . ?
N5 C31 C32 113.5(3) . . ?
C30 C31 C32 125.6(3) . . ?
N6 C32 C33 121.6(3) . . ?
N6 C32 C31 114.7(3) . . ?
C33 C32 C31 123.7(3) . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 117.9(3) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
N6 C36 C35 122.8(3) . . ?
N6 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C42 119.1(3) . . ?
C38 C37 C29 120.4(3) . . ?
C42 C37 C29 120.4(3) . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
N7 C43 C44 177.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 179.3(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 178.4(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C49 C50 177.7(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C1 177.9(3) . . . . ?
N5 Ni1 N1 C1 -2.6(3) . . . . ?
N3 Ni1 N1 C1 176.2(2) . . . . ?
N6 Ni1 N1 C1 76.0(3) . . . . ?
N4 Ni1 N1 C1 -81.4(3) . . . . ?
N2 Ni1 N1 C5 0.5(2) . . . . ?
N5 Ni1 N1 C5 -179.9(2) . . . . ?
N3 Ni1 N1 C5 -1.2(4) . . . . ?
N6 Ni1 N1 C5 -101.4(2) . . . . ?
N4 Ni1 N1 C5 101.3(2) . . . . ?
N5 Ni1 N2 C10 20(7) . . . . ?
N3 Ni1 N2 C10 -0.9(2) . . . . ?
N6 Ni1 N2 C10 -89.9(2) . . . . ?
N1 Ni1 N2 C10 179.8(3) . . . . ?
N4 Ni1 N2 C10 88.6(2) . . . . ?
N5 Ni1 N2 C6 -160(6) . . . . ?
N3 Ni1 N2 C6 179.3(3) . . . . ?
N6 Ni1 N2 C6 90.4(2) . . . . ?
N1 Ni1 N2 C6 0.0(2) . . . . ?
N4 Ni1 N2 C6 -91.1(2) . . . . ?
N2 Ni1 N3 C15 179.7(3) . . . . ?
N5 Ni1 N3 C15 0.1(3) . . . . ?
N6 Ni1 N3 C15 -78.1(3) . . . . ?
N1 Ni1 N3 C15 -178.6(2) . . . . ?
N4 Ni1 N3 C15 78.6(3) . . . . ?
N2 Ni1 N3 C11 3.0(2) . . . . ?
N5 Ni1 N3 C11 -176.6(2) . . . . ?
N6 Ni1 N3 C11 105.2(2) . . . . ?
N1 Ni1 N3 C11 4.7(4) . . . . ?
N4 Ni1 N3 C11 -98.1(2) . . . . ?
N2 Ni1 N4 C22 2.5(3) . . . . ?
N5 Ni1 N4 C22 -178.7(3) . . . . ?
N3 Ni1 N4 C22 81.1(3) . . . . ?
N6 Ni1 N4 C22 178.8(3) . . . . ?
N1 Ni1 N4 C22 -76.1(3) . . . . ?
N2 Ni1 N4 C26 -179.4(2) . . . . ?
N5 Ni1 N4 C26 -0.6(2) . . . . ?
N3 Ni1 N4 C26 -100.8(2) . . . . ?
N6 Ni1 N4 C26 -3.2(4) . . . . ?
N1 Ni1 N4 C26 102.0(2) . . . . ?
N2 Ni1 N5 C27 68(7) . . . . ?
N3 Ni1 N5 C27 88.5(2) . . . . ?
N6 Ni1 N5 C27 177.8(3) . . . . ?
N1 Ni1 N5 C27 -92.0(2) . . . . ?
N4 Ni1 N5 C27 -1.2(2) . . . . ?
N2 Ni1 N5 C31 -108(6) . . . . ?
N3 Ni1 N5 C31 -87.6(2) . . . . ?
N6 Ni1 N5 C31 1.7(2) . . . . ?
N1 Ni1 N5 C31 91.9(2) . . . . ?
N4 Ni1 N5 C31 -177.3(3) . . . . ?
N2 Ni1 N6 C36 0.3(3) . . . . ?
N5 Ni1 N6 C36 -178.5(3) . . . . ?
N3 Ni1 N6 C36 -78.2(3) . . . . ?
N1 Ni1 N6 C36 78.8(3) . . . . ?
N4 Ni1 N6 C36 -175.9(2) . . . . ?
N2 Ni1 N6 C32 176.2(2) . . . . ?
N5 Ni1 N6 C32 -2.6(2) . . . . ?
N3 Ni1 N6 C32 97.7(2) . . . . ?
N1 Ni1 N6 C32 -105.3(2) . . . . ?
N4 Ni1 N6 C32 0.0(4) . . . . ?
C5 N1 C1 C2 1.3(5) . . . . ?
Ni1 N1 C1 C2 -175.9(2) . . . . ?
N1 C1 C2 C3 -1.3(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Ni1 N1 C5 C4 178.0(2) . . . . ?
C1 N1 C5 C6 -178.5(3) . . . . ?
Ni1 N1 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 N1 -2.1(5) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C10 N2 C6 C7 0.8(5) . . . . ?
Ni1 N2 C6 C7 -179.5(2) . . . . ?
C10 N2 C6 C5 179.7(3) . . . . ?
Ni1 N2 C6 C5 -0.6(4) . . . . ?
N1 C5 C6 N2 1.0(4) . . . . ?
C4 C5 C6 N2 -177.9(3) . . . . ?
N1 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
N2 C6 C7 C8 0.8(5) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C6 C7 C8 C16 -179.7(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C16 C8 C9 C10 178.3(3) . . . . ?
C6 N2 C10 C9 -2.2(5) . . . . ?
Ni1 N2 C10 C9 178.1(2) . . . . ?
C6 N2 C10 C11 178.6(3) . . . . ?
Ni1 N2 C10 C11 -1.1(4) . . . . ?
C8 C9 C10 N2 2.0(5) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C15 N3 C11 C12 -1.7(4) . . . . ?
Ni1 N3 C11 C12 175.3(2) . . . . ?
C15 N3 C11 C10 178.6(3) . . . . ?
Ni1 N3 C11 C10 -4.4(3) . . . . ?
N2 C10 C11 N3 3.7(4) . . . . ?
C9 C10 C11 N3 -175.4(3) . . . . ?
N2 C10 C11 C12 -176.0(3) . . . . ?
C9 C10 C11 C12 4.9(5) . . . . ?
N3 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C11 N3 C15 C14 1.3(5) . . . . ?
Ni1 N3 C15 C14 -175.2(2) . . . . ?
C13 C14 C15 N3 -0.4(5) . . . . ?
C7 C8 C16 C21 148.0(4) . . . . ?
C9 C8 C16 C21 -30.7(5) . . . . ?
C7 C8 C16 C17 -31.5(5) . . . . ?
C9 C8 C16 C17 149.8(4) . . . . ?
C21 C16 C17 C18 -2.3(6) . . . . ?
C8 C16 C17 C18 177.2(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C17 C16 C21 C20 1.8(6) . . . . ?
C8 C16 C21 C20 -177.6(4) . . . . ?
C19 C20 C21 C16 0.0(6) . . . . ?
C26 N4 C22 C23 -0.9(5) . . . . ?
Ni1 N4 C22 C23 177.1(3) . . . . ?
N4 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C22 N4 C26 C25 0.0(5) . . . . ?
Ni1 N4 C26 C25 -178.3(3) . . . . ?
C22 N4 C26 C27 -179.7(3) . . . . ?
Ni1 N4 C26 C27 2.0(3) . . . . ?
C24 C25 C26 N4 1.0(5) . . . . ?
C24 C25 C26 C27 -179.4(3) . . . . ?
C31 N5 C27 C28 -0.6(5) . . . . ?
Ni1 N5 C27 C28 -176.6(2) . . . . ?
C31 N5 C27 C26 178.6(3) . . . . ?
Ni1 N5 C27 C26 2.6(4) . . . . ?
N4 C26 C27 N5 -3.0(4) . . . . ?
C25 C26 C27 N5 177.4(3) . . . . ?
N4 C26 C27 C28 176.2(3) . . . . ?
C25 C26 C27 C28 -3.5(5) . . . . ?
N5 C27 C28 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 -179.8(3) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C27 C28 C29 C37 179.5(3) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C37 C29 C30 C31 -178.2(3) . . . . ?
C27 N5 C31 C30 2.0(5) . . . . ?
Ni1 N5 C31 C30 178.1(2) . . . . ?
C27 N5 C31 C32 -176.6(3) . . . . ?
Ni1 N5 C31 C32 -0.6(4) . . . . ?
C29 C30 C31 N5 -2.1(5) . . . . ?
C29 C30 C31 C32 176.4(3) . . . . ?
C36 N6 C32 C33 0.3(5) . . . . ?
Ni1 N6 C32 C33 -175.9(3) . . . . ?
C36 N6 C32 C31 179.3(3) . . . . ?
Ni1 N6 C32 C31 3.1(3) . . . . ?
N5 C31 C32 N6 -1.7(4) . . . . ?
C30 C31 C32 N6 179.7(3) . . . . ?
N5 C31 C32 C33 177.2(3) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
N6 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 C34 -178.6(3) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C32 N6 C36 C35 -0.8(5) . . . . ?
Ni1 N6 C36 C35 174.9(2) . . . . ?
C34 C35 C36 N6 0.6(5) . . . . ?
C28 C29 C37 C38 30.3(5) . . . . ?
C30 C29 C37 C38 -150.8(4) . . . . ?
C28 C29 C37 C42 -147.0(4) . . . . ?
C30 C29 C37 C42 31.8(5) . . . . ?
C42 C37 C38 C39 0.7(6) . . . . ?
C29 C37 C38 C39 -176.7(4) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C40 C41 C42 2.1(7) . . . . ?
C40 C41 C42 C37 -1.7(6) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C29 C37 C42 C41 177.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.073

# Attachment 'B821883H_1c_cif.txt'

data_jcm7_1c
_database_code_depnum_ccdc_archive 'CCDC 712224'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Ru(terpyPh)2](PF6)2.4MeCN'
_chemical_melting_point          ?
_chemical_formula_moiety         
;C42 H30 N6 Ru1, 2(P1 F6), 4(C2 H3 N1)
;
_chemical_formula_sum            'C50 H42 F12 N10 P2 Ru'
_chemical_formula_weight         1173.95

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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   12.465(2)
_cell_length_b                   12.546(2)
_cell_length_c                   32.510(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.74(2)
_cell_angle_gamma                90.00
_cell_volume                     5066.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    972
_cell_measurement_theta_min      2.425
_cell_measurement_theta_max      27.926

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 366
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.11
_diffrn_reflns_number            21159
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         28.30
_reflns_number_total             11032
_reflns_number_gt                10710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+45.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_number_reflns         11032
_refine_ls_number_parameters     660
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.70043(3) 0.79078(3) 0.899203(15) 0.01746(7) Uani 1 1 d . . .
P1A P 0.82680(14) 0.46989(14) 0.76959(5) 0.0405(4) Uani 0.50 1 d PD A 1
F1A F 0.9068(7) 0.5025(8) 0.7369(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F2A F 0.9238(7) 0.4480(8) 0.8029(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F3A F 0.7468(7) 0.4264(8) 0.8016(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F4A F 0.7300(7) 0.4793(8) 0.7352(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F5A F 0.8118(8) 0.5853(6) 0.7845(3) 0.0705(8) Uiso 0.50 1 d PD A 1
F6A F 0.8401(8) 0.3475(6) 0.7554(4) 0.0705(8) Uiso 0.50 1 d PD A 1
P1B P 0.82680(14) 0.46989(14) 0.76959(5) 0.0405(4) Uani 0.50 1 d PD B 2
F1B F 0.9391(6) 0.4776(8) 0.7487(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F2B F 0.8912(7) 0.4281(8) 0.8103(2) 0.0705(8) Uiso 0.50 1 d PD B 2
F3B F 0.7213(6) 0.4752(8) 0.7920(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F4B F 0.7725(7) 0.5224(8) 0.7294(2) 0.0705(8) Uiso 0.50 1 d PD B 2
F5B F 0.8568(8) 0.5884(6) 0.7884(3) 0.0705(8) Uiso 0.50 1 d PD B 2
F6B F 0.8082(8) 0.3547(6) 0.7526(4) 0.0705(8) Uiso 0.50 1 d PD B 2
P2 P 0.90526(15) 1.14440(15) 1.03348(5) 0.0439(4) Uani 1 1 d . . .
F7 F 1.0243(5) 1.1491(6) 1.01982(19) 0.101(2) Uani 1 1 d . . .
F8 F 0.9344(7) 1.2236(7) 1.0696(2) 0.139(3) Uani 1 1 d . . .
F9 F 0.7853(4) 1.1373(4) 1.04710(15) 0.0671(14) Uani 1 1 d . . .
F10 F 0.8755(4) 1.0638(4) 0.99707(15) 0.0727(14) Uani 1 1 d . . .
F11 F 0.9366(5) 1.0461(6) 1.06262(18) 0.094(2) Uani 1 1 d . . .
F12 F 0.8723(7) 1.2392(5) 1.00305(19) 0.114(3) Uani 1 1 d . . .
N1 N 0.8476(3) 0.8555(3) 0.88647(12) 0.0179(8) Uani 1 1 d . . .
N2 N 0.6877(5) 0.7851(4) 0.83811(17) 0.0192(12) Uani 1 1 d . . .
N3 N 0.5472(3) 0.7278(3) 0.88776(12) 0.0192(8) Uani 1 1 d . . .
N4 N 0.7676(3) 0.6426(3) 0.91463(12) 0.0181(8) Uani 1 1 d . . .
N5 N 0.7134(4) 0.7991(4) 0.96013(17) 0.0179(12) Uani 1 1 d . . .
N6 N 0.6363(3) 0.9399(3) 0.90830(12) 0.0195(8) Uani 1 1 d . . .
C1 C 0.9272(4) 0.8894(4) 0.91260(16) 0.0253(10) Uani 1 1 d . . .
H1 H 0.9176 0.8864 0.9413 0.030 Uiso 1 1 calc R . .
C2 C 1.0234(5) 0.9287(5) 0.90081(18) 0.0287(11) Uani 1 1 d . . .
H2 H 1.0784 0.9517 0.9208 0.034 Uiso 1 1 calc R . .
C3 C 1.0380(6) 0.9339(6) 0.8587(2) 0.0362(16) Uani 1 1 d . . .
H3 H 1.1039 0.9587 0.8495 0.043 Uiso 1 1 calc R . .
C4 C 0.9544(4) 0.9022(4) 0.83055(17) 0.0287(11) Uani 1 1 d . . .
H4 H 0.9613 0.9078 0.8017 0.034 Uiso 1 1 calc R . .
C5 C 0.8606(4) 0.8624(4) 0.84477(15) 0.0206(9) Uani 1 1 d . . .
C6 C 0.7685(4) 0.8249(4) 0.81710(15) 0.0202(9) Uani 1 1 d . . .
C7 C 0.7587(4) 0.8273(4) 0.77393(15) 0.0230(10) Uani 1 1 d . . .
H7 H 0.8152 0.8553 0.7593 0.028 Uiso 1 1 calc R . .
C8 C 0.6646(6) 0.7878(4) 0.7525(2) 0.0223(14) Uani 1 1 d . . .
C9 C 0.5818(4) 0.7495(4) 0.77496(15) 0.0226(10) Uani 1 1 d . . .
H9 H 0.5173 0.7233 0.7610 0.027 Uiso 1 1 calc R . .
C10 C 0.5943(4) 0.7500(4) 0.81838(15) 0.0195(9) Uani 1 1 d . . .
C11 C 0.5149(4) 0.7170(4) 0.84669(15) 0.0233(10) Uani 1 1 d . . .
C12 C 0.4122(4) 0.6802(4) 0.83353(16) 0.0268(11) Uani 1 1 d . . .
H12 H 0.3903 0.6739 0.8049 0.032 Uiso 1 1 calc R . .
C13 C 0.3420(5) 0.6527(6) 0.8633(2) 0.0344(15) Uani 1 1 d . . .
H13 H 0.2717 0.6271 0.8551 0.041 Uiso 1 1 calc R . .
C14 C 0.3750(4) 0.6627(5) 0.90376(18) 0.0289(12) Uani 1 1 d . . .
H14 H 0.3274 0.6456 0.9241 0.035 Uiso 1 1 calc R . .
C15 C 0.4792(4) 0.6982(4) 0.91553(16) 0.0248(10) Uani 1 1 d . . .
H15 H 0.5026 0.7014 0.9441 0.030 Uiso 1 1 calc R . .
C16 C 0.6518(6) 0.7916(5) 0.7070(2) 0.0299(16) Uani 1 1 d . . .
C17 C 0.7417(5) 0.7833(5) 0.68376(17) 0.0352(12) Uani 1 1 d . . .
H17 H 0.8113 0.7727 0.6973 0.042 Uiso 1 1 calc R . .
C18 C 0.7288(6) 0.7904(6) 0.64092(18) 0.0432(15) Uani 1 1 d . . .
H18 H 0.7899 0.7854 0.6254 0.052 Uiso 1 1 calc R . .
C19 C 0.6264(8) 0.8050(6) 0.6203(2) 0.043(2) Uani 1 1 d . . .
H19 H 0.6179 0.8096 0.5911 0.052 Uiso 1 1 calc R . .
C20 C 0.5385(5) 0.8124(5) 0.64308(18) 0.0384(14) Uani 1 1 d . . .
H20 H 0.4689 0.8218 0.6293 0.046 Uiso 1 1 calc R . .
C21 C 0.5500(5) 0.8065(5) 0.68624(17) 0.0317(12) Uani 1 1 d . . .
H21 H 0.4885 0.8126 0.7015 0.038 Uiso 1 1 calc R . .
C22 C 0.7913(4) 0.5646(4) 0.88817(16) 0.0227(10) Uani 1 1 d . . .
H22 H 0.7811 0.5773 0.8593 0.027 Uiso 1 1 calc R . .
C23 C 0.8303(5) 0.4663(4) 0.90221(19) 0.0296(12) Uani 1 1 d . . .
H23 H 0.8440 0.4116 0.8832 0.036 Uiso 1 1 calc R . .
C24 C 0.8487(6) 0.4491(5) 0.9441(2) 0.0311(15) Uani 1 1 d . . .
H24 H 0.8767 0.3827 0.9540 0.037 Uiso 1 1 calc R . .
C25 C 0.8263(4) 0.5291(4) 0.97156(17) 0.0292(11) Uani 1 1 d . . .
H25 H 0.8389 0.5184 1.0005 0.035 Uiso 1 1 calc R . .
C26 C 0.7851(4) 0.6254(4) 0.95601(16) 0.0235(10) Uani 1 1 d . . .
C27 C 0.7555(4) 0.7154(4) 0.98229(15) 0.0225(10) Uani 1 1 d . . .
C28 C 0.7651(5) 0.7189(4) 1.02507(16) 0.0262(10) Uani 1 1 d . . .
H28 H 0.7962 0.6609 1.0406 0.031 Uiso 1 1 calc R . .
C29 C 0.7284(6) 0.8091(5) 1.0450(2) 0.0241(13) Uani 1 1 d . . .
C30 C 0.6859(4) 0.8930(4) 1.02199(16) 0.0245(10) Uani 1 1 d . . .
H30 H 0.6607 0.9545 1.0352 0.029 Uiso 1 1 calc R . .
C31 C 0.6799(4) 0.8872(4) 0.97919(16) 0.0229(10) Uani 1 1 d . . .
C32 C 0.6385(4) 0.9691(4) 0.94936(15) 0.0207(9) Uani 1 1 d . . .
C33 C 0.6041(4) 1.0691(4) 0.96079(18) 0.0285(11) Uani 1 1 d . . .
H33 H 0.6065 1.0880 0.9892 0.034 Uiso 1 1 calc R . .
C34 C 0.5659(6) 1.1419(5) 0.9307(2) 0.0359(16) Uani 1 1 d . . .
H34 H 0.5429 1.2109 0.9382 0.043 Uiso 1 1 calc R . .
C35 C 0.5620(5) 1.1112(5) 0.88957(19) 0.0313(12) Uani 1 1 d . . .
H35 H 0.5353 1.1587 0.8684 0.038 Uiso 1 1 calc R . .
C36 C 0.5979(4) 1.0101(4) 0.87980(16) 0.0240(10) Uani 1 1 d . . .
H36 H 0.5949 0.9899 0.8516 0.029 Uiso 1 1 calc R . .
C37 C 0.7383(6) 0.8127(6) 1.0915(2) 0.0259(13) Uani 1 1 d . . .
C38 C 0.7330(5) 0.7214(5) 1.11505(17) 0.0352(13) Uani 1 1 d . . .
H38 H 0.7195 0.6549 1.1017 0.042 Uiso 1 1 calc R . .
C39 C 0.7470(6) 0.7253(5) 1.15788(19) 0.0432(15) Uani 1 1 d . . .
H39 H 0.7458 0.6616 1.1737 0.052 Uiso 1 1 calc R . .
C40 C 0.7626(6) 0.8217(7) 1.1770(2) 0.0376(16) Uani 1 1 d . . .
H40 H 0.7707 0.8246 1.2063 0.045 Uiso 1 1 calc R . .
C41 C 0.7668(5) 0.9139(5) 1.15492(18) 0.0371(13) Uani 1 1 d . . .
H41 H 0.7779 0.9801 1.1688 0.044 Uiso 1 1 calc R . .
C42 C 0.7548(5) 0.9108(5) 1.11198(17) 0.0327(12) Uani 1 1 d . . .
H42 H 0.7577 0.9749 1.0965 0.039 Uiso 1 1 calc R . .
N7 N 0.9644(7) 0.9626(9) 0.7262(3) 0.091(3) Uani 1 1 d U . .
C43 C 1.0051(7) 0.9872(8) 0.6975(3) 0.062(2) Uani 1 1 d . . .
C44 C 1.0540(7) 1.0174(7) 0.6602(3) 0.061(2) Uani 1 1 d . . .
H44A H 1.0356 0.9645 0.6386 0.091 Uiso 1 1 calc R . .
H44B H 1.1324 1.0205 0.6659 0.091 Uiso 1 1 calc R . .
H44C H 1.0271 1.0875 0.6510 0.091 Uiso 1 1 calc R . .
N8 N 0.9051(9) 0.4987(7) 0.5751(3) 0.097(3) Uani 1 1 d U . .
C45 C 0.9362(9) 0.5422(7) 0.6043(3) 0.073(3) Uani 1 1 d . . .
C46 C 0.9710(7) 0.5969(7) 0.6422(3) 0.061(2) Uani 1 1 d . . .
H46A H 0.9099 0.6051 0.6590 0.092 Uiso 1 1 calc R . .
H46B H 0.9991 0.6673 0.6357 0.092 Uiso 1 1 calc R . .
H46C H 1.0277 0.5553 0.6575 0.092 Uiso 1 1 calc R . .
N9 N 0.5139(6) 0.7107(7) 0.5074(2) 0.072(2) Uani 1 1 d . . .
C47 C 0.5735(7) 0.6584(7) 0.5253(3) 0.0541(19) Uani 1 1 d . . .
C48 C 0.6545(8) 0.5914(7) 0.5488(3) 0.071(2) Uani 1 1 d . . .
H48A H 0.7241 0.6281 0.5511 0.107 Uiso 1 1 calc R . .
H48B H 0.6614 0.5233 0.5346 0.107 Uiso 1 1 calc R . .
H48C H 0.6317 0.5784 0.5765 0.107 Uiso 1 1 calc R . .
N10 N 0.1875(7) 0.5734(6) 0.7835(2) 0.072(2) Uani 1 1 d . . .
C49 C 0.1285(7) 0.6343(6) 0.7694(2) 0.0458(17) Uani 1 1 d . . .
C50 C 0.0595(8) 0.7186(8) 0.7513(3) 0.072(2) Uani 1 1 d . . .
H50A H 0.0998 0.7857 0.7517 0.108 Uiso 1 1 calc R . .
H50B H -0.0032 0.7269 0.7674 0.108 Uiso 1 1 calc R . .
H50C H 0.0354 0.7000 0.7228 0.108 Uiso 1 1 calc R . .


_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
Ru1 N5 1.977(5) . ?
Ru1 N2 1.981(6) . ?
Ru1 N6 2.066(4) . ?
Ru1 N3 2.072(4) . ?
Ru1 N1 2.078(4) . ?
Ru1 N4 2.084(4) . ?
P1A F5A 1.544(7) . ?
P1A F1A 1.570(7) . ?
P1A F2A 1.580(7) . ?
P1A F4A 1.580(7) . ?
P1A F3A 1.596(7) . ?
P1A F6A 1.616(7) . ?
P2 F8 1.557(6) . ?
P2 F10 1.578(5) . ?
P2 F12 1.580(5) . ?
P2 F11 1.585(6) . ?
P2 F7 1.585(6) . ?
P2 F9 1.597(5) . ?
N1 C1 1.322(6) . ?
N1 C5 1.381(6) . ?
N2 C10 1.355(7) . ?
N2 C6 1.358(7) . ?
N3 C15 1.342(6) . ?
N3 C11 1.369(6) . ?
N4 C22 1.351(6) . ?
N4 C26 1.362(6) . ?
N5 C31 1.350(7) . ?
N5 C27 1.355(7) . ?
N6 C36 1.338(6) . ?
N6 C32 1.382(6) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.405(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(9) . ?
C8 C16 1.474(10) . ?
C9 C10 1.407(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.466(6) . ?
C11 C12 1.395(7) . ?
C12 C13 1.400(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.352(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.400(10) . ?
C16 C17 1.407(9) . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.481(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.400(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(9) . ?
C29 C37 1.507(10) . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.477(7) . ?
C32 C33 1.387(7) . ?
C33 C34 1.393(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.381(9) . ?
C37 C42 1.406(9) . ?
C38 C39 1.390(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N7 C43 1.141(11) . ?
C43 C44 1.451(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N8 C45 1.136(12) . ?
C45 C46 1.444(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N9 C47 1.118(11) . ?
C47 C48 1.478(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N10 C49 1.132(10) . ?
C49 C50 1.456(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
N5 Ru1 N2 179.03(18) . . ?
N5 Ru1 N6 79.01(18) . . ?
N2 Ru1 N6 100.16(18) . . ?
N5 Ru1 N3 101.42(19) . . ?
N2 Ru1 N3 79.0(2) . . ?
N6 Ru1 N3 90.53(16) . . ?
N5 Ru1 N1 100.28(19) . . ?
N2 Ru1 N1 79.2(2) . . ?
N6 Ru1 N1 91.89(16) . . ?
N3 Ru1 N1 158.23(15) . . ?
N5 Ru1 N4 78.93(18) . . ?
N2 Ru1 N4 101.91(17) . . ?
N6 Ru1 N4 157.92(15) . . ?
N3 Ru1 N4 92.82(15) . . ?
N1 Ru1 N4 93.03(15) . . ?
F5A P1A F1A 93.9(5) . . ?
F5A P1A F2A 93.1(5) . . ?
F1A P1A F2A 90.9(5) . . ?
F5A P1A F4A 92.7(5) . . ?
F1A P1A F4A 89.5(5) . . ?
F2A P1A F4A 174.2(5) . . ?
F5A P1A F3A 91.0(5) . . ?
F1A P1A F3A 175.0(5) . . ?
F2A P1A F3A 88.7(5) . . ?
F4A P1A F3A 90.3(5) . . ?
F5A P1A F6A 177.8(6) . . ?
F1A P1A F6A 88.2(5) . . ?
F2A P1A F6A 86.5(5) . . ?
F4A P1A F6A 87.7(5) . . ?
F3A P1A F6A 86.9(5) . . ?
F8 P2 F10 179.7(4) . . ?
F8 P2 F12 91.3(5) . . ?
F10 P2 F12 88.9(3) . . ?
F8 P2 F11 90.9(4) . . ?
F10 P2 F11 88.9(4) . . ?
F12 P2 F11 177.7(4) . . ?
F8 P2 F7 91.3(4) . . ?
F10 P2 F7 88.9(3) . . ?
F12 P2 F7 89.9(4) . . ?
F11 P2 F7 90.3(4) . . ?
F8 P2 F9 89.5(4) . . ?
F10 P2 F9 90.3(3) . . ?
F12 P2 F9 90.8(4) . . ?
F11 P2 F9 88.9(3) . . ?
F7 P2 F9 178.9(4) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Ru1 128.7(3) . . ?
C5 N1 Ru1 113.4(3) . . ?
C10 N2 C6 121.7(5) . . ?
C10 N2 Ru1 118.7(4) . . ?
C6 N2 Ru1 119.3(4) . . ?
C15 N3 C11 118.5(4) . . ?
C15 N3 Ru1 127.6(3) . . ?
C11 N3 Ru1 113.9(3) . . ?
C22 N4 C26 119.3(4) . . ?
C22 N4 Ru1 126.7(3) . . ?
C26 N4 Ru1 114.0(3) . . ?
C31 N5 C27 120.8(5) . . ?
C31 N5 Ru1 120.0(4) . . ?
C27 N5 Ru1 119.2(4) . . ?
C36 N6 C32 118.1(4) . . ?
C36 N6 Ru1 128.2(3) . . ?
C32 N6 Ru1 113.7(3) . . ?
N1 C1 C2 124.1(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.4(5) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 123.2(5) . . ?
N2 C6 C7 120.4(5) . . ?
N2 C6 C5 112.5(5) . . ?
C7 C6 C5 127.1(4) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 C16 120.8(6) . . ?
C7 C8 C16 120.2(6) . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 119.7(5) . . ?
N2 C10 C11 113.1(5) . . ?
C9 C10 C11 127.1(5) . . ?
N3 C11 C12 121.4(5) . . ?
N3 C11 C10 115.1(4) . . ?
C12 C11 C10 123.5(5) . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 122.0(5) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C21 C16 C17 118.7(6) . . ?
C21 C16 C8 120.5(7) . . ?
C17 C16 C8 120.8(7) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.3(6) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C23 121.5(5) . . ?
N4 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N4 C26 C25 121.3(5) . . ?
N4 C26 C27 115.0(4) . . ?
C25 C26 C27 123.6(5) . . ?
N5 C27 C28 120.4(5) . . ?
N5 C27 C26 112.8(5) . . ?
C28 C27 C26 126.8(5) . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 C37 121.4(6) . . ?
C28 C29 C37 119.1(6) . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N5 C31 C30 120.6(5) . . ?
N5 C31 C32 111.9(5) . . ?
C30 C31 C32 127.5(5) . . ?
N6 C32 C33 121.1(5) . . ?
N6 C32 C31 115.3(4) . . ?
C33 C32 C31 123.6(5) . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 118.5(6) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N6 C36 C35 123.1(5) . . ?
N6 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C42 118.5(6) . . ?
C38 C37 C29 121.8(6) . . ?
C42 C37 C29 119.8(6) . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 121.3(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
N7 C43 C44 178.2(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 177.4(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 178.5(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N10 C49 C50 175.6(9) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Ru1 N1 C1 1.6(4) . . . . ?
N2 Ru1 N1 C1 -179.2(4) . . . . ?
N6 Ru1 N1 C1 80.8(4) . . . . ?
N3 Ru1 N1 C1 177.0(4) . . . . ?
N4 Ru1 N1 C1 -77.6(4) . . . . ?
N5 Ru1 N1 C5 -178.5(3) . . . . ?
N2 Ru1 N1 C5 0.6(3) . . . . ?
N6 Ru1 N1 C5 -99.3(3) . . . . ?
N3 Ru1 N1 C5 -3.2(6) . . . . ?
N4 Ru1 N1 C5 102.2(3) . . . . ?
N5 Ru1 N2 C10 -117(18) . . . . ?
N6 Ru1 N2 C10 -86.6(4) . . . . ?
N3 Ru1 N2 C10 1.9(4) . . . . ?
N1 Ru1 N2 C10 -176.6(4) . . . . ?
N4 Ru1 N2 C10 92.5(4) . . . . ?
N5 Ru1 N2 C6 58(18) . . . . ?
N6 Ru1 N2 C6 87.6(4) . . . . ?
N3 Ru1 N2 C6 176.2(4) . . . . ?
N1 Ru1 N2 C6 -2.4(4) . . . . ?
N4 Ru1 N2 C6 -93.2(4) . . . . ?
N5 Ru1 N3 C15 -2.1(4) . . . . ?
N2 Ru1 N3 C15 178.8(4) . . . . ?
N6 Ru1 N3 C15 -80.9(4) . . . . ?
N1 Ru1 N3 C15 -177.4(4) . . . . ?
N4 Ru1 N3 C15 77.2(4) . . . . ?
N5 Ru1 N3 C11 177.7(3) . . . . ?
N2 Ru1 N3 C11 -1.5(3) . . . . ?
N6 Ru1 N3 C11 98.8(3) . . . . ?
N1 Ru1 N3 C11 2.3(6) . . . . ?
N4 Ru1 N3 C11 -103.1(3) . . . . ?
N5 Ru1 N4 C22 178.6(4) . . . . ?
N2 Ru1 N4 C22 -1.9(4) . . . . ?
N6 Ru1 N4 C22 175.9(4) . . . . ?
N3 Ru1 N4 C22 77.5(4) . . . . ?
N1 Ru1 N4 C22 -81.5(4) . . . . ?
N5 Ru1 N4 C26 0.5(3) . . . . ?
N2 Ru1 N4 C26 -179.9(3) . . . . ?
N6 Ru1 N4 C26 -2.1(6) . . . . ?
N3 Ru1 N4 C26 -100.5(3) . . . . ?
N1 Ru1 N4 C26 100.4(3) . . . . ?
N2 Ru1 N5 C31 30(18) . . . . ?
N6 Ru1 N5 C31 -0.4(4) . . . . ?
N3 Ru1 N5 C31 -88.7(4) . . . . ?
N1 Ru1 N5 C31 89.6(4) . . . . ?
N4 Ru1 N5 C31 -179.3(5) . . . . ?
N2 Ru1 N5 C27 -151(18) . . . . ?
N6 Ru1 N5 C27 179.2(5) . . . . ?
N3 Ru1 N5 C27 90.9(5) . . . . ?
N1 Ru1 N5 C27 -90.8(4) . . . . ?
N4 Ru1 N5 C27 0.3(4) . . . . ?
N5 Ru1 N6 C36 179.5(5) . . . . ?
N2 Ru1 N6 C36 0.0(5) . . . . ?
N3 Ru1 N6 C36 -78.9(4) . . . . ?
N1 Ru1 N6 C36 79.4(4) . . . . ?
N4 Ru1 N6 C36 -177.8(4) . . . . ?
N5 Ru1 N6 C32 2.1(3) . . . . ?
N2 Ru1 N6 C32 -177.4(3) . . . . ?
N3 Ru1 N6 C32 103.6(3) . . . . ?
N1 Ru1 N6 C32 -98.0(3) . . . . ?
N4 Ru1 N6 C32 4.8(6) . . . . ?
C5 N1 C1 C2 -1.6(7) . . . . ?
Ru1 N1 C1 C2 178.2(4) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C2 C3 C4 C5 -2.6(9) . . . . ?
C1 N1 C5 C4 0.8(7) . . . . ?
Ru1 N1 C5 C4 -179.1(4) . . . . ?
C1 N1 C5 C6 -179.2(4) . . . . ?
Ru1 N1 C5 C6 1.0(5) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C10 N2 C6 C7 -2.3(8) . . . . ?
Ru1 N2 C6 C7 -176.4(4) . . . . ?
C10 N2 C6 C5 177.6(5) . . . . ?
Ru1 N2 C6 C5 3.5(6) . . . . ?
N1 C5 C6 N2 -2.8(6) . . . . ?
C4 C5 C6 N2 177.3(5) . . . . ?
N1 C5 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C7 -2.9(8) . . . . ?
N2 C6 C7 C8 -0.2(8) . . . . ?
C5 C6 C7 C8 180.0(5) . . . . ?
C6 C7 C8 C9 1.6(8) . . . . ?
C6 C7 C8 C16 178.7(5) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C16 C8 C9 C10 -177.8(5) . . . . ?
C6 N2 C10 C9 3.2(8) . . . . ?
Ru1 N2 C10 C9 177.3(4) . . . . ?
C6 N2 C10 C11 -176.1(5) . . . . ?
Ru1 N2 C10 C11 -2.0(6) . . . . ?
C8 C9 C10 N2 -1.7(8) . . . . ?
C8 C9 C10 C11 177.5(5) . . . . ?
C15 N3 C11 C12 2.6(7) . . . . ?
Ru1 N3 C11 C12 -177.2(4) . . . . ?
C15 N3 C11 C10 -179.4(4) . . . . ?
Ru1 N3 C11 C10 0.9(5) . . . . ?
N2 C10 C11 N3 0.6(6) . . . . ?
C9 C10 C11 N3 -178.6(5) . . . . ?
N2 C10 C11 C12 178.6(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
N3 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C13 -178.8(6) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C11 N3 C15 C14 -3.7(7) . . . . ?
Ru1 N3 C15 C14 176.0(4) . . . . ?
C13 C14 C15 N3 3.2(9) . . . . ?
C9 C8 C16 C21 30.2(9) . . . . ?
C7 C8 C16 C21 -146.9(6) . . . . ?
C9 C8 C16 C17 -151.6(6) . . . . ?
C7 C8 C16 C17 31.4(9) . . . . ?
C21 C16 C17 C18 0.4(10) . . . . ?
C8 C16 C17 C18 -177.9(6) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C17 C18 C19 C20 0.2(11) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C17 C16 C21 C20 0.3(9) . . . . ?
C8 C16 C21 C20 178.6(6) . . . . ?
C19 C20 C21 C16 -0.7(10) . . . . ?
C26 N4 C22 C23 1.8(7) . . . . ?
Ru1 N4 C22 C23 -176.2(4) . . . . ?
N4 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 0.2(10) . . . . ?
C22 N4 C26 C25 -0.3(7) . . . . ?
Ru1 N4 C26 C25 177.9(4) . . . . ?
C22 N4 C26 C27 -179.4(4) . . . . ?
Ru1 N4 C26 C27 -1.2(5) . . . . ?
C24 C25 C26 N4 -0.6(8) . . . . ?
C24 C25 C26 C27 178.4(6) . . . . ?
C31 N5 C27 C28 -0.1(8) . . . . ?
Ru1 N5 C27 C28 -179.7(4) . . . . ?
C31 N5 C27 C26 178.6(5) . . . . ?
Ru1 N5 C27 C26 -1.0(6) . . . . ?
N4 C26 C27 N5 1.4(7) . . . . ?
C25 C26 C27 N5 -177.7(5) . . . . ?
N4 C26 C27 C28 -179.9(5) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
N5 C27 C28 C29 1.5(9) . . . . ?
C26 C27 C28 C29 -177.1(6) . . . . ?
C27 C28 C29 C30 -1.4(10) . . . . ?
C27 C28 C29 C37 179.7(6) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C37 C29 C30 C31 178.9(6) . . . . ?
C27 N5 C31 C30 -1.4(8) . . . . ?
Ru1 N5 C31 C30 178.2(4) . . . . ?
C27 N5 C31 C32 179.1(5) . . . . ?
Ru1 N5 C31 C32 -1.3(6) . . . . ?
C29 C30 C31 N5 1.4(8) . . . . ?
C29 C30 C31 C32 -179.1(5) . . . . ?
C36 N6 C32 C33 -1.3(7) . . . . ?
Ru1 N6 C32 C33 176.4(4) . . . . ?
C36 N6 C32 C31 178.9(4) . . . . ?
Ru1 N6 C32 C31 -3.4(5) . . . . ?
N5 C31 C32 N6 3.0(6) . . . . ?
C30 C31 C32 N6 -176.4(5) . . . . ?
N5 C31 C32 C33 -176.7(5) . . . . ?
C30 C31 C32 C33 3.8(8) . . . . ?
N6 C32 C33 C34 0.3(8) . . . . ?
C31 C32 C33 C34 -179.9(5) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C36 -1.0(9) . . . . ?
C32 N6 C36 C35 1.2(7) . . . . ?
Ru1 N6 C36 C35 -176.2(4) . . . . ?
C34 C35 C36 N6 0.0(9) . . . . ?
C30 C29 C37 C38 150.2(7) . . . . ?
C28 C29 C37 C38 -30.9(10) . . . . ?
C30 C29 C37 C42 -30.7(10) . . . . ?
C28 C29 C37 C42 148.2(7) . . . . ?
C42 C37 C38 C39 -2.1(10) . . . . ?
C29 C37 C38 C39 177.1(7) . . . . ?
C37 C38 C39 C40 2.3(10) . . . . ?
C38 C39 C40 C41 -1.3(11) . . . . ?
C39 C40 C41 C42 0.2(11) . . . . ?
C40 C41 C42 C37 0.0(10) . . . . ?
C38 C37 C42 C41 0.9(10) . . . . ?
C29 C37 C42 C41 -178.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.420
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.101

# Attachment 'B821883H_2_cif.txt'

data_jcm40_2
_database_code_depnum_ccdc_archive 'CCDC 712225'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Cu(terpyPh)2](PF6)2.4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         
;C42 H30 N6 Cu1, 2(P1 F6), 4(C3 H7 N1 O1)
;
_chemical_formula_sum            'C54 H58 Cu F12 N10 O4 P2'
_chemical_formula_weight         1264.58

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'
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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.7021(17)
_cell_length_b                   34.037(6)
_cell_length_c                   9.6217(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.538(3)
_cell_angle_gamma                90.00
_cell_volume                     2844.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    985
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      27.911

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         296
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.02
_diffrn_reflns_number            24328
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.20
_reflns_number_total             12129
_reflns_number_gt                11385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+5.5000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.319(10)
_refine_ls_number_reflns         12129
_refine_ls_number_parameters     723
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74258(4) 0.686639(11) 0.34278(4) 0.02260(9) Uani 1 1 d . . .
N1 N 0.8329(3) 0.71119(8) 0.5321(3) 0.0225(6) Uani 1 1 d . . .
N2 N 0.7394(3) 0.74267(8) 0.2971(3) 0.0219(6) Uani 1 1 d . . .
N3 N 0.6480(3) 0.68598(10) 0.1332(3) 0.0254(5) Uani 1 1 d . . .
N4 N 0.5123(3) 0.67790(8) 0.4328(3) 0.0269(6) Uani 1 1 d . . .
N5 N 0.7507(3) 0.63041(8) 0.4068(3) 0.0198(5) Uani 1 1 d . . .
N6 N 0.9609(3) 0.66443(8) 0.2628(3) 0.0254(6) Uani 1 1 d . . .
P1A P 1.18762(12) 0.79581(3) 0.13607(12) 0.0376(2) Uani 0.60 1 d PD A 1
F1A F 1.0368(6) 0.80841(15) 0.0464(5) 0.0610(4) Uiso 0.60 1 d PD A 1
F2A F 1.2865(6) 0.81989(14) 0.0314(5) 0.0610(4) Uiso 0.60 1 d PD A 1
F3A F 1.3433(5) 0.78441(15) 0.2249(5) 0.0610(4) Uiso 0.60 1 d PD A 1
F4A F 1.0918(6) 0.77245(15) 0.2424(5) 0.0610(4) Uiso 0.60 1 d PD A 1
F5A F 1.2041(6) 0.75785(17) 0.0366(6) 0.0610(4) Uiso 0.60 1 d PD A 1
F6A F 1.1734(6) 0.83435(16) 0.2263(6) 0.0610(4) Uiso 0.60 1 d PD A 1
P1B P 1.18762(12) 0.79581(3) 0.13607(12) 0.0376(2) Uani 0.40 1 d PD B 2
F1B F 1.0147(8) 0.7790(2) 0.1109(7) 0.0610(4) Uiso 0.40 1 d PD B 2
F2B F 1.1533(9) 0.8188(2) -0.0072(7) 0.0610(4) Uiso 0.40 1 d PD B 2
F3B F 1.3491(8) 0.8136(2) 0.1576(8) 0.0610(4) Uiso 0.40 1 d PD B 2
F4B F 1.1949(9) 0.7707(2) 0.2789(7) 0.0610(4) Uiso 0.40 1 d PD B 2
F5B F 1.2477(9) 0.7584(2) 0.0608(9) 0.0610(4) Uiso 0.40 1 d PD B 2
F6B F 1.1157(8) 0.8312(2) 0.2262(8) 0.0610(4) Uiso 0.40 1 d PD B 2
P2A P 0.57988(12) 0.53272(3) 0.12610(11) 0.0332(2) Uani 0.55 1 d PD C 1
F7A F 0.4525(7) 0.50101(17) 0.0808(6) 0.0635(5) Uiso 0.55 1 d PD C 1
F8A F 0.4569(7) 0.55881(17) 0.1989(6) 0.0635(5) Uiso 0.55 1 d PD C 1
F9A F 0.7080(7) 0.56441(17) 0.1668(6) 0.0635(5) Uiso 0.55 1 d PD C 1
F10A F 0.7058(7) 0.50548(17) 0.0559(6) 0.0635(5) Uiso 0.55 1 d PD C 1
F11A F 0.5730(7) 0.55526(19) -0.0207(6) 0.0635(5) Uiso 0.55 1 d PD C 1
F12A F 0.6002(10) 0.5097(3) 0.2694(8) 0.0635(5) Uiso 0.55 1 d PD C 1
P2B P 0.57988(12) 0.53272(3) 0.12610(11) 0.0332(2) Uani 0.45 1 d PD D 2
F7B F 0.4130(8) 0.5155(2) 0.1041(8) 0.0635(5) Uiso 0.45 1 d PD D 2
F8B F 0.5222(8) 0.5695(2) 0.2136(7) 0.0635(5) Uiso 0.45 1 d PD D 2
F9B F 0.7510(8) 0.5515(2) 0.1523(8) 0.0635(5) Uiso 0.45 1 d PD D 2
F10B F 0.6429(8) 0.4998(2) 0.0320(7) 0.0635(5) Uiso 0.45 1 d PD D 2
F11B F 0.5253(8) 0.5595(2) -0.0071(8) 0.0635(5) Uiso 0.45 1 d PD D 2
F12B F 0.6208(12) 0.5085(3) 0.2608(10) 0.0635(5) Uiso 0.45 1 d PD D 2
C1 C 0.8775(4) 0.69244(10) 0.6502(3) 0.0274(7) Uani 1 1 d . . .
H1 H 0.8681 0.6647 0.6534 0.033 Uiso 1 1 calc R . .
C2 C 0.9373(5) 0.71221(12) 0.7689(4) 0.0356(9) Uani 1 1 d . . .
H2 H 0.9694 0.6981 0.8508 0.043 Uiso 1 1 calc R . .
C3 C 0.9487(6) 0.75254(13) 0.7645(4) 0.0403(10) Uani 1 1 d . . .
H3 H 0.9880 0.7668 0.8438 0.048 Uiso 1 1 calc R . .
C4 C 0.9017(5) 0.77212(11) 0.6417(4) 0.0346(9) Uani 1 1 d . . .
H4 H 0.9086 0.7999 0.6361 0.042 Uiso 1 1 calc R . .
C5 C 0.8452(4) 0.75058(10) 0.5290(4) 0.0252(7) Uani 1 1 d . . .
C6 C 0.7884(4) 0.76854(10) 0.3946(4) 0.0230(7) Uani 1 1 d . . .
C7 C 0.7833(4) 0.80911(10) 0.3682(4) 0.0256(7) Uani 1 1 d . . .
H7 H 0.8183 0.8273 0.4381 0.031 Uiso 1 1 calc R . .
C8 C 0.7259(4) 0.82229(10) 0.2381(4) 0.0250(7) Uani 1 1 d . . .
C9 C 0.6785(4) 0.79460(11) 0.1368(4) 0.0259(7) Uani 1 1 d . . .
H9 H 0.6416 0.8027 0.0463 0.031 Uiso 1 1 calc R . .
C10 C 0.6865(4) 0.75494(9) 0.1711(4) 0.0233(7) Uani 1 1 d . . .
C11 C 0.6353(4) 0.72250(10) 0.0741(4) 0.0234(7) Uani 1 1 d . . .
C12 C 0.5832(5) 0.72778(11) -0.0620(4) 0.0330(9) Uani 1 1 d . . .
H12 H 0.5761 0.7534 -0.1009 0.040 Uiso 1 1 calc R . .
C13 C 0.5410(5) 0.69513(11) -0.1422(4) 0.0397(10) Uani 1 1 d . . .
H13 H 0.5028 0.6982 -0.2362 0.048 Uiso 1 1 calc R . .
C14 C 0.5553(5) 0.65810(12) -0.0832(5) 0.0369(9) Uani 1 1 d . . .
H14 H 0.5286 0.6353 -0.1364 0.044 Uiso 1 1 calc R . .
C15 C 0.6092(5) 0.65491(11) 0.0546(4) 0.0322(9) Uani 1 1 d . . .
H15 H 0.6190 0.6295 0.0948 0.039 Uiso 1 1 calc R . .
C16 C 0.7106(4) 0.86503(10) 0.2085(4) 0.0267(7) Uani 1 1 d . . .
C17 C 0.7998(4) 0.89269(11) 0.2861(4) 0.0334(8) Uani 1 1 d . . .
H17 H 0.8727 0.8841 0.3571 0.040 Uiso 1 1 calc R . .
C18 C 0.7813(5) 0.93270(11) 0.2591(5) 0.0386(9) Uani 1 1 d . . .
H18 H 0.8415 0.9512 0.3125 0.046 Uiso 1 1 calc R . .
C19 C 0.6772(5) 0.94565(11) 0.1560(5) 0.0388(9) Uani 1 1 d . . .
H19 H 0.6654 0.9730 0.1385 0.047 Uiso 1 1 calc R . .
C20 C 0.5894(5) 0.91874(12) 0.0776(5) 0.0421(10) Uani 1 1 d . . .
H20 H 0.5180 0.9276 0.0056 0.050 Uiso 1 1 calc R . .
C21 C 0.6057(5) 0.87897(10) 0.1041(4) 0.0352(9) Uani 1 1 d . . .
H21 H 0.5444 0.8608 0.0503 0.042 Uiso 1 1 calc R . .
C22 C 0.3939(4) 0.70281(11) 0.4400(4) 0.0320(8) Uani 1 1 d . . .
H22 H 0.4011 0.7279 0.3977 0.038 Uiso 1 1 calc R . .
C23 C 0.2619(4) 0.69380(11) 0.5059(4) 0.0346(9) Uani 1 1 d . . .
H23 H 0.1810 0.7125 0.5095 0.041 Uiso 1 1 calc R . .
C24 C 0.2492(4) 0.65727(12) 0.5665(4) 0.0354(9) Uani 1 1 d . . .
H24 H 0.1597 0.6503 0.6127 0.043 Uiso 1 1 calc R . .
C25 C 0.3705(4) 0.63069(11) 0.5583(4) 0.0304(8) Uani 1 1 d . . .
H25 H 0.3640 0.6052 0.5974 0.036 Uiso 1 1 calc R . .
C26 C 0.5007(4) 0.64203(9) 0.4924(3) 0.0225(7) Uani 1 1 d . . .
C27 C 0.6359(4) 0.61608(9) 0.4808(3) 0.0215(6) Uani 1 1 d . . .
C28 C 0.6480(4) 0.57883(10) 0.5404(4) 0.0252(7) Uani 1 1 d . . .
H28 H 0.5666 0.5690 0.5920 0.030 Uiso 1 1 calc R . .
C29 C 0.7773(4) 0.55596(10) 0.5253(4) 0.0243(7) Uani 1 1 d . . .
C30 C 0.8949(4) 0.57166(10) 0.4506(4) 0.0243(7) Uani 1 1 d . . .
H30 H 0.9865 0.5570 0.4402 0.029 Uiso 1 1 calc R . .
C31 C 0.8779(4) 0.60886(10) 0.3910(3) 0.0221(7) Uani 1 1 d . . .
C32 C 0.9940(4) 0.62700(9) 0.3048(3) 0.0226(7) Uani 1 1 d . . .
C33 C 1.1260(4) 0.60781(11) 0.2664(4) 0.0283(8) Uani 1 1 d . . .
H33 H 1.1504 0.5822 0.3002 0.034 Uiso 1 1 calc R . .
C34 C 1.2214(5) 0.62692(11) 0.1775(4) 0.0373(9) Uani 1 1 d . . .
H34 H 1.3093 0.6139 0.1461 0.045 Uiso 1 1 calc R . .
C35 C 1.1880(5) 0.66505(12) 0.1346(4) 0.0368(9) Uani 1 1 d . . .
H35 H 1.2538 0.6789 0.0765 0.044 Uiso 1 1 calc R . .
C36 C 1.0552(4) 0.68220(11) 0.1797(4) 0.0311(8) Uani 1 1 d . . .
H36 H 1.0305 0.7081 0.1494 0.037 Uiso 1 1 calc R . .
C37 C 0.7883(4) 0.51513(10) 0.5806(4) 0.0268(7) Uani 1 1 d . . .
C38 C 0.7283(4) 0.50557(11) 0.7070(4) 0.0318(8) Uani 1 1 d . . .
H38 H 0.6833 0.5255 0.7605 0.038 Uiso 1 1 calc R . .
C39 C 0.7340(5) 0.46688(11) 0.7555(4) 0.0366(9) Uani 1 1 d . . .
H39 H 0.6934 0.4605 0.8421 0.044 Uiso 1 1 calc R . .
C40 C 0.7994(5) 0.43790(11) 0.6767(4) 0.0373(9) Uani 1 1 d . . .
H40 H 0.8026 0.4115 0.7092 0.045 Uiso 1 1 calc R . .
C41 C 0.8590(5) 0.44690(11) 0.5533(4) 0.0382(9) Uani 1 1 d . . .
H41 H 0.9037 0.4269 0.5000 0.046 Uiso 1 1 calc R . .
C42 C 0.8543(5) 0.48585(11) 0.5048(4) 0.0318(8) Uani 1 1 d . . .
H42 H 0.8970 0.4921 0.4190 0.038 Uiso 1 1 calc R . .
C43 C 0.9523(5) 0.87632(12) -0.2397(5) 0.0424(10) Uani 1 1 d . . .
H43 H 0.8582 0.8690 -0.2018 0.051 Uiso 1 1 calc R . .
C44 C 1.0256(7) 0.90408(15) -0.0132(5) 0.0560(13) Uani 1 1 d . . .
H44A H 0.9231 0.8945 0.0069 0.084 Uiso 1 1 calc R . .
H44B H 1.0298 0.9326 -0.0002 0.084 Uiso 1 1 calc R . .
H44C H 1.1033 0.8915 0.0502 0.084 Uiso 1 1 calc R . .
C45 C 1.2081(6) 0.90360(16) -0.1990(6) 0.0564(13) Uani 1 1 d . . .
H45A H 1.2154 0.8958 -0.2964 0.085 Uiso 1 1 calc R . .
H45B H 1.2850 0.8892 -0.1404 0.085 Uiso 1 1 calc R . .
H45C H 1.2271 0.9319 -0.1895 0.085 Uiso 1 1 calc R . .
N7 N 1.0558(4) 0.89460(10) -0.1557(3) 0.0361(7) Uani 1 1 d . . .
O1 O 0.9681(4) 0.86809(9) -0.3626(3) 0.0547(9) Uani 1 1 d . . .
C46 C 1.5681(6) 0.83213(13) -0.3051(5) 0.0475(11) Uani 1 1 d . . .
H46 H 1.6370 0.8481 -0.3529 0.057 Uiso 1 1 calc R . .
C47 C 1.3216(8) 0.8010(2) -0.3078(9) 0.098(2) Uani 1 1 d . . .
H47A H 1.3364 0.8031 -0.2063 0.147 Uiso 1 1 calc R . .
H47B H 1.3368 0.7737 -0.3358 0.147 Uiso 1 1 calc R . .
H47C H 1.2169 0.8093 -0.3376 0.147 Uiso 1 1 calc R . .
C48 C 1.3946(9) 0.8411(2) -0.5061(6) 0.098(3) Uani 1 1 d . . .
H48A H 1.4847 0.8556 -0.5351 0.147 Uiso 1 1 calc R . .
H48B H 1.3066 0.8591 -0.5040 0.147 Uiso 1 1 calc R . .
H48C H 1.3699 0.8198 -0.5722 0.147 Uiso 1 1 calc R . .
N8 N 1.4277(5) 0.82499(12) -0.3699(4) 0.0507(10) Uani 1 1 d . . .
O2 O 1.6118(4) 0.82011(10) -0.1942(3) 0.0554(9) Uani 1 1 d . . .
C49 C 0.9538(6) 0.59108(13) -0.1095(5) 0.0535(12) Uani 1 1 d . . .
H49 H 0.8767 0.5897 -0.0438 0.064 Uiso 1 1 calc R . .
C50 C 1.0497(7) 0.52957(17) -0.0162(7) 0.0760(19) Uani 1 1 d . . .
H50A H 0.9716 0.5341 0.0512 0.114 Uiso 1 1 calc R . .
H50B H 1.1509 0.5267 0.0333 0.114 Uiso 1 1 calc R . .
H50C H 1.0247 0.5056 -0.0691 0.114 Uiso 1 1 calc R . .
C51 C 1.1680(10) 0.5601(3) -0.2083(9) 0.136(4) Uani 1 1 d . . .
H51A H 1.2416 0.5817 -0.1915 0.204 Uiso 1 1 calc R . .
H51B H 1.1196 0.5624 -0.3026 0.204 Uiso 1 1 calc R . .
H51C H 1.2221 0.5349 -0.1986 0.204 Uiso 1 1 calc R . .
N9 N 1.0526(4) 0.56217(10) -0.1095(4) 0.0410(8) Uani 1 1 d . . .
O3 O 0.9511(6) 0.61950(11) -0.1852(5) 0.0860(15) Uani 1 1 d . . .
C52 C 0.3383(5) 0.50626(12) 0.4849(5) 0.0404(10) Uani 1 1 d . . .
H52 H 0.4246 0.5057 0.5503 0.048 Uiso 1 1 calc R . .
C53 C 0.1938(6) 0.47383(15) 0.2969(5) 0.0534(12) Uani 1 1 d . . .
H53A H 0.1463 0.4999 0.2877 0.080 Uiso 1 1 calc R . .
H53B H 0.1161 0.4546 0.3212 0.080 Uiso 1 1 calc R . .
H53C H 0.2357 0.4664 0.2084 0.080 Uiso 1 1 calc R . .
C54 C 0.4206(7) 0.44127(14) 0.4159(7) 0.0654(16) Uani 1 1 d . . .
H54A H 0.4999 0.4460 0.4907 0.098 Uiso 1 1 calc R . .
H54B H 0.4695 0.4377 0.3276 0.098 Uiso 1 1 calc R . .
H54C H 0.3627 0.4175 0.4369 0.098 Uiso 1 1 calc R . .
N10 N 0.3159(4) 0.47478(10) 0.4045(4) 0.0398(8) Uani 1 1 d . . .
O4 O 0.2588(4) 0.53576(8) 0.4828(4) 0.0470(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 1.957(3) . ?
Cu1 N5 2.010(3) . ?
Cu1 N1 2.111(3) . ?
Cu1 N3 2.131(3) . ?
Cu1 N6 2.226(3) . ?
Cu1 N4 2.252(3) . ?
N1 C1 1.340(4) . ?
N1 C5 1.345(4) . ?
N2 C10 1.336(4) . ?
N2 C6 1.337(4) . ?
N3 C15 1.331(5) . ?
N3 C11 1.369(5) . ?
N4 C22 1.340(5) . ?
N4 C26 1.355(4) . ?
N5 C31 1.344(4) . ?
N5 C27 1.353(4) . ?
N6 C36 1.326(4) . ?
N6 C32 1.362(4) . ?
P1A F4A 1.575(5) . ?
P1A F6A 1.582(5) . ?
P1A F1A 1.585(5) . ?
P1A F2A 1.592(5) . ?
P1A F3A 1.604(5) . ?
P1A F5A 1.619(6) . ?
P2A F9A 1.583(6) . ?
P2A F8A 1.587(6) . ?
P2A F12A 1.587(8) . ?
P2A F7A 1.589(6) . ?
P2A F11A 1.605(6) . ?
P2A F10A 1.615(6) . ?
C1 C2 1.399(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.487(5) . ?
C6 C7 1.404(5) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(5) . ?
C8 C16 1.487(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.496(5) . ?
C11 C12 1.370(5) . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.397(5) . ?
C16 C17 1.405(5) . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.481(4) . ?
C27 C28 1.393(5) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 C37 1.489(5) . ?
C30 C31 1.394(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.481(5) . ?
C32 C33 1.391(5) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(5) . ?
C37 C38 1.391(5) . ?
C38 C39 1.397(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.359(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O1 1.232(5) . ?
C43 N7 1.327(5) . ?
C43 H43 0.9500 . ?
C44 N7 1.449(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N7 1.446(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O2 1.183(5) . ?
C46 N8 1.359(6) . ?
C46 H46 0.9500 . ?
C47 N8 1.395(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N8 1.434(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O3 1.211(6) . ?
C49 N9 1.307(6) . ?
C49 H49 0.9500 . ?
C50 N9 1.428(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N9 1.427(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 O4 1.219(5) . ?
C52 N10 1.328(5) . ?
C52 H52 0.9500 . ?
C53 N10 1.438(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N10 1.460(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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 N5 175.08(12) . . ?
N2 Cu1 N1 78.90(11) . . ?
N5 Cu1 N1 96.23(11) . . ?
N2 Cu1 N3 78.37(12) . . ?
N5 Cu1 N3 106.50(12) . . ?
N1 Cu1 N3 157.26(12) . . ?
N2 Cu1 N6 104.69(11) . . ?
N5 Cu1 N6 76.58(11) . . ?
N1 Cu1 N6 98.78(11) . . ?
N3 Cu1 N6 87.55(11) . . ?
N2 Cu1 N4 102.41(11) . . ?
N5 Cu1 N4 76.80(11) . . ?
N1 Cu1 N4 90.74(11) . . ?
N3 Cu1 N4 93.54(10) . . ?
N6 Cu1 N4 152.52(10) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cu1 128.0(2) . . ?
C5 N1 Cu1 113.7(2) . . ?
C10 N2 C6 120.5(3) . . ?
C10 N2 Cu1 120.5(2) . . ?
C6 N2 Cu1 119.0(2) . . ?
C15 N3 C11 118.3(3) . . ?
C15 N3 Cu1 128.0(3) . . ?
C11 N3 Cu1 113.6(2) . . ?
C22 N4 C26 118.1(3) . . ?
C22 N4 Cu1 129.9(2) . . ?
C26 N4 Cu1 111.9(2) . . ?
C31 N5 C27 120.2(3) . . ?
C31 N5 Cu1 119.9(2) . . ?
C27 N5 Cu1 119.4(2) . . ?
C36 N6 C32 118.6(3) . . ?
C36 N6 Cu1 128.8(2) . . ?
C32 N6 Cu1 112.6(2) . . ?
F4A P1A F6A 90.0(3) . . ?
F4A P1A F1A 92.1(3) . . ?
F6A P1A F1A 89.1(3) . . ?
F4A P1A F2A 178.7(3) . . ?
F6A P1A F2A 89.1(3) . . ?
F1A P1A F2A 88.8(3) . . ?
F4A P1A F3A 89.7(3) . . ?
F6A P1A F3A 90.0(3) . . ?
F1A P1A F3A 178.0(3) . . ?
F2A P1A F3A 89.4(3) . . ?
F4A P1A F5A 92.9(3) . . ?
F6A P1A F5A 176.9(3) . . ?
F1A P1A F5A 89.7(3) . . ?
F2A P1A F5A 88.0(3) . . ?
F3A P1A F5A 91.1(3) . . ?
F9A P2A F8A 89.6(3) . . ?
F9A P2A F12A 94.8(4) . . ?
F8A P2A F12A 86.3(4) . . ?
F9A P2A F7A 178.4(3) . . ?
F8A P2A F7A 91.3(3) . . ?
F12A P2A F7A 86.6(4) . . ?
F9A P2A F11A 83.1(3) . . ?
F8A P2A F11A 97.5(3) . . ?
F12A P2A F11A 175.6(4) . . ?
F7A P2A F11A 95.5(3) . . ?
F9A P2A F10A 90.5(3) . . ?
F8A P2A F10A 178.4(3) . . ?
F12A P2A F10A 92.2(4) . . ?
F7A P2A F10A 88.6(3) . . ?
F11A P2A F10A 84.0(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 114.0(3) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 121.1(3) . . ?
N2 C6 C5 114.5(3) . . ?
C7 C6 C5 124.5(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C16 120.7(3) . . ?
C9 C8 C16 120.4(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 121.9(3) . . ?
N2 C10 C11 114.1(3) . . ?
C9 C10 C11 124.0(3) . . ?
N3 C11 C12 122.0(3) . . ?
N3 C11 C10 113.4(3) . . ?
C12 C11 C10 124.6(3) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C16 C17 118.0(3) . . ?
C21 C16 C8 121.1(3) . . ?
C17 C16 C8 120.9(3) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N4 C22 C23 123.2(3) . . ?
N4 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N4 C26 C25 121.9(3) . . ?
N4 C26 C27 115.1(3) . . ?
C25 C26 C27 122.9(3) . . ?
N5 C27 C28 120.4(3) . . ?
N5 C27 C26 116.1(3) . . ?
C28 C27 C26 123.5(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C37 121.5(3) . . ?
C30 C29 C37 120.6(3) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N5 C31 C30 121.1(3) . . ?
N5 C31 C32 115.5(3) . . ?
C30 C31 C32 123.4(3) . . ?
N6 C32 C33 121.6(3) . . ?
N6 C32 C31 114.7(3) . . ?
C33 C32 C31 123.8(3) . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 117.6(4) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
N6 C36 C35 123.7(4) . . ?
N6 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C42 C37 C38 118.9(3) . . ?
C42 C37 C29 120.3(3) . . ?
C38 C37 C29 120.7(3) . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.7(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
O1 C43 N7 125.4(4) . . ?
O1 C43 H43 117.3 . . ?
N7 C43 H43 117.3 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 N7 C45 121.6(4) . . ?
C43 N7 C44 121.6(4) . . ?
C45 N7 C44 116.7(4) . . ?
O2 C46 N8 125.6(5) . . ?
O2 C46 H46 117.2 . . ?
N8 C46 H46 117.2 . . ?
N8 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 N8 C47 120.6(5) . . ?
C46 N8 C48 118.4(5) . . ?
C47 N8 C48 121.0(6) . . ?
O3 C49 N9 126.1(6) . . ?
O3 C49 H49 116.9 . . ?
N9 C49 H49 116.9 . . ?
N9 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 N9 C51 121.8(5) . . ?
C49 N9 C50 123.2(5) . . ?
C51 N9 C50 114.9(5) . . ?
O4 C52 N10 126.3(4) . . ?
O4 C52 H52 116.8 . . ?
N10 C52 H52 116.8 . . ?
N10 C53 H53A 109.5 . . ?
N10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N10 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 N10 C53 120.8(4) . . ?
C52 N10 C54 121.2(4) . . ?
C53 N10 C54 117.8(4) . . ?

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
N2 Cu1 N1 C1 179.3(3) . . . . ?
N5 Cu1 N1 C1 0.0(3) . . . . ?
N3 Cu1 N1 C1 177.8(3) . . . . ?
N6 Cu1 N1 C1 -77.3(3) . . . . ?
N4 Cu1 N1 C1 76.8(3) . . . . ?
N2 Cu1 N1 C5 -0.7(2) . . . . ?
N5 Cu1 N1 C5 -180.0(2) . . . . ?
N3 Cu1 N1 C5 -2.2(4) . . . . ?
N6 Cu1 N1 C5 102.7(2) . . . . ?
N4 Cu1 N1 C5 -103.2(2) . . . . ?
N5 Cu1 N2 C10 -171.3(13) . . . . ?
N1 Cu1 N2 C10 -179.4(3) . . . . ?
N3 Cu1 N2 C10 0.0(3) . . . . ?
N6 Cu1 N2 C10 84.3(3) . . . . ?
N4 Cu1 N2 C10 -91.1(3) . . . . ?
N5 Cu1 N2 C6 7.5(15) . . . . ?
N1 Cu1 N2 C6 -0.6(2) . . . . ?
N3 Cu1 N2 C6 178.8(3) . . . . ?
N6 Cu1 N2 C6 -96.9(3) . . . . ?
N4 Cu1 N2 C6 87.7(3) . . . . ?
N2 Cu1 N3 C15 177.2(3) . . . . ?
N5 Cu1 N3 C15 -3.6(3) . . . . ?
N1 Cu1 N3 C15 178.7(3) . . . . ?
N6 Cu1 N3 C15 71.6(3) . . . . ?
N4 Cu1 N3 C15 -80.9(3) . . . . ?
N2 Cu1 N3 C11 0.9(2) . . . . ?
N5 Cu1 N3 C11 -179.8(2) . . . . ?
N1 Cu1 N3 C11 2.4(4) . . . . ?
N6 Cu1 N3 C11 -104.6(2) . . . . ?
N4 Cu1 N3 C11 102.9(2) . . . . ?
N2 Cu1 N4 C22 7.0(3) . . . . ?
N5 Cu1 N4 C22 -178.0(3) . . . . ?
N1 Cu1 N4 C22 85.8(3) . . . . ?
N3 Cu1 N4 C22 -71.9(3) . . . . ?
N6 Cu1 N4 C22 -163.4(3) . . . . ?
N2 Cu1 N4 C26 -170.0(2) . . . . ?
N5 Cu1 N4 C26 5.0(2) . . . . ?
N1 Cu1 N4 C26 -91.3(2) . . . . ?
N3 Cu1 N4 C26 111.1(2) . . . . ?
N6 Cu1 N4 C26 19.6(4) . . . . ?
N2 Cu1 N5 C31 -97.6(14) . . . . ?
N1 Cu1 N5 C31 -89.6(2) . . . . ?
N3 Cu1 N5 C31 91.3(2) . . . . ?
N6 Cu1 N5 C31 8.0(2) . . . . ?
N4 Cu1 N5 C31 -178.9(3) . . . . ?
N2 Cu1 N5 C27 74.3(14) . . . . ?
N1 Cu1 N5 C27 82.2(2) . . . . ?
N3 Cu1 N5 C27 -96.9(2) . . . . ?
N6 Cu1 N5 C27 179.8(3) . . . . ?
N4 Cu1 N5 C27 -7.1(2) . . . . ?
N2 Cu1 N6 C36 -11.7(3) . . . . ?
N5 Cu1 N6 C36 173.2(3) . . . . ?
N1 Cu1 N6 C36 -92.4(3) . . . . ?
N3 Cu1 N6 C36 65.6(3) . . . . ?
N4 Cu1 N6 C36 158.6(3) . . . . ?
N2 Cu1 N6 C32 170.4(2) . . . . ?
N5 Cu1 N6 C32 -4.7(2) . . . . ?
N1 Cu1 N6 C32 89.7(2) . . . . ?
N3 Cu1 N6 C32 -112.3(2) . . . . ?
N4 Cu1 N6 C32 -19.3(4) . . . . ?
C5 N1 C1 C2 -0.7(5) . . . . ?
Cu1 N1 C1 C2 179.3(3) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
Cu1 N1 C5 C4 -179.8(3) . . . . ?
C1 N1 C5 C6 -178.3(3) . . . . ?
Cu1 N1 C5 C6 1.7(4) . . . . ?
C3 C4 C5 N1 0.1(6) . . . . ?
C3 C4 C5 C6 178.5(4) . . . . ?
C10 N2 C6 C7 1.1(5) . . . . ?
Cu1 N2 C6 C7 -177.7(3) . . . . ?
C10 N2 C6 C5 -179.5(3) . . . . ?
Cu1 N2 C6 C5 1.7(4) . . . . ?
N1 C5 C6 N2 -2.2(4) . . . . ?
C4 C5 C6 N2 179.4(4) . . . . ?
N1 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
N2 C6 C7 C8 0.0(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C6 C7 C8 C16 176.7(3) . . . . ?
C7 C8 C9 C10 1.8(5) . . . . ?
C16 C8 C9 C10 -176.4(3) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Cu1 N2 C10 C9 178.1(3) . . . . ?
C6 N2 C10 C11 -179.7(3) . . . . ?
Cu1 N2 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 N2 -0.7(5) . . . . ?
C8 C9 C10 C11 178.1(3) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
Cu1 N3 C11 C12 177.1(3) . . . . ?
C15 N3 C11 C10 -178.2(3) . . . . ?
Cu1 N3 C11 C10 -1.6(4) . . . . ?
N2 C10 C11 N3 1.6(4) . . . . ?
C9 C10 C11 N3 -177.3(3) . . . . ?
N2 C10 C11 C12 -177.0(4) . . . . ?
C9 C10 C11 C12 4.1(6) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C11 N3 C15 C14 -0.7(5) . . . . ?
Cu1 N3 C15 C14 -176.8(3) . . . . ?
C13 C14 C15 N3 0.0(7) . . . . ?
C7 C8 C16 C21 -156.1(4) . . . . ?
C9 C8 C16 C21 22.0(5) . . . . ?
C7 C8 C16 C17 23.0(5) . . . . ?
C9 C8 C16 C17 -158.9(4) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
C8 C16 C17 C18 -178.5(4) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C17 C16 C21 C20 -0.1(6) . . . . ?
C8 C16 C21 C20 179.0(4) . . . . ?
C26 N4 C22 C23 0.5(5) . . . . ?
Cu1 N4 C22 C23 -176.3(3) . . . . ?
N4 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C22 N4 C26 C25 0.6(5) . . . . ?
Cu1 N4 C26 C25 178.0(3) . . . . ?
C22 N4 C26 C27 -179.9(3) . . . . ?
Cu1 N4 C26 C27 -2.5(3) . . . . ?
C24 C25 C26 N4 -1.5(6) . . . . ?
C24 C25 C26 C27 179.0(3) . . . . ?
C31 N5 C27 C28 -0.4(5) . . . . ?
Cu1 N5 C27 C28 -172.2(2) . . . . ?
C31 N5 C27 C26 179.9(3) . . . . ?
Cu1 N5 C27 C26 8.1(4) . . . . ?
N4 C26 C27 N5 -3.1(4) . . . . ?
C25 C26 C27 N5 176.4(3) . . . . ?
N4 C26 C27 C28 177.2(3) . . . . ?
C25 C26 C27 C28 -3.2(5) . . . . ?
N5 C27 C28 C29 0.1(5) . . . . ?
C26 C27 C28 C29 179.8(3) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C27 C28 C29 C37 -176.1(3) . . . . ?
C28 C29 C30 C31 -1.6(5) . . . . ?
C37 C29 C30 C31 175.4(3) . . . . ?
C27 N5 C31 C30 -0.3(5) . . . . ?
Cu1 N5 C31 C30 171.4(2) . . . . ?
C27 N5 C31 C32 178.4(3) . . . . ?
Cu1 N5 C31 C32 -9.9(4) . . . . ?
C29 C30 C31 N5 1.4(5) . . . . ?
C29 C30 C31 C32 -177.2(3) . . . . ?
C36 N6 C32 C33 2.1(5) . . . . ?
Cu1 N6 C32 C33 -179.7(3) . . . . ?
C36 N6 C32 C31 -176.9(3) . . . . ?
Cu1 N6 C32 C31 1.3(3) . . . . ?
N5 C31 C32 N6 5.0(4) . . . . ?
C30 C31 C32 N6 -176.3(3) . . . . ?
N5 C31 C32 C33 -173.9(3) . . . . ?
C30 C31 C32 C33 4.8(5) . . . . ?
N6 C32 C33 C34 -3.1(5) . . . . ?
C31 C32 C33 C34 175.7(3) . . . . ?
C32 C33 C34 C35 3.2(6) . . . . ?
C33 C34 C35 C36 -2.2(6) . . . . ?
C32 N6 C36 C35 -1.1(5) . . . . ?
Cu1 N6 C36 C35 -179.0(3) . . . . ?
C34 C35 C36 N6 1.2(6) . . . . ?
C28 C29 C37 C42 140.2(4) . . . . ?
C30 C29 C37 C42 -36.7(5) . . . . ?
C28 C29 C37 C38 -37.8(5) . . . . ?
C30 C29 C37 C38 145.2(4) . . . . ?
C42 C37 C38 C39 -0.5(6) . . . . ?
C29 C37 C38 C39 177.6(4) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C39 C40 C41 0.5(6) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C38 C37 C42 C41 0.9(6) . . . . ?
C29 C37 C42 C41 -177.2(4) . . . . ?
C40 C41 C42 C37 -0.7(6) . . . . ?
O1 C43 N7 C45 -6.1(7) . . . . ?
O1 C43 N7 C44 178.2(4) . . . . ?
O2 C46 N8 C47 -1.5(8) . . . . ?
O2 C46 N8 C48 -178.6(5) . . . . ?
O3 C49 N9 C51 -3.4(10) . . . . ?
O3 C49 N9 C50 179.5(6) . . . . ?
O4 C52 N10 C53 3.7(7) . . . . ?
O4 C52 N10 C54 179.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.926
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.068

# Attachment 'B821883H_3_cif.txt'

data_jcm39_3
_database_code_depnum_ccdc_archive 'CCDC 712226'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Fe(terpyPh)2](PF6)2.4DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         
;C42 H30 N6 Fe1, 2(P1 F6), 2(C3 H7 N1 O1)
;
_chemical_formula_sum            'C48 H44 F12 Fe N8 O2 P2'
_chemical_formula_weight         1110.70

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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7907(10)
_cell_length_b                   9.0547(10)
_cell_length_c                   30.257(3)
_cell_angle_alpha                96.778(2)
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                91.431(2)
_cell_volume                     2388.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      28.254

_exptl_crystal_description       'square prism'
_exptl_crystal_colour            'intense purple'
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.532
_exptl_crystal_size_min          0.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         294
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.02
_diffrn_reflns_number            21312
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.26
_reflns_number_total             10755
_reflns_number_gt                9648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+8.0000P] 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         10755
_refine_ls_number_parameters     649
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.95899(4) 0.35523(4) 0.744237(13) 0.01588(10) Uani 1 1 d . . .
P1A P 0.6824(6) -0.1774(7) 0.6197(2) 0.025(2) Uani 0.55 1 d PD A 1
F1A F 0.8557(5) -0.1273(5) 0.61541(15) 0.0456(3) Uiso 0.55 1 d PD A 1
F2A F 0.6295(5) -0.0217(5) 0.60382(15) 0.0456(3) Uiso 0.55 1 d PD A 1
F3A F 0.5060(5) -0.2187(5) 0.62709(14) 0.0456(3) Uiso 0.55 1 d PD A 1
F4A F 0.7319(5) -0.3272(5) 0.63842(14) 0.0456(3) Uiso 0.55 1 d PD A 1
F5A F 0.6704(5) -0.2539(7) 0.57036(19) 0.0456(3) Uiso 0.55 1 d PD A 1
F6A F 0.6723(5) -0.1141(5) 0.67046(17) 0.0456(3) Uiso 0.55 1 d PD A 1
P1B P 0.6867(10) -0.1780(10) 0.6198(3) 0.039(3) Uani 0.45 1 d PD B 2
F1B F 0.8301(6) -0.0707(6) 0.61138(18) 0.0456(3) Uiso 0.45 1 d PD B 2
F2B F 0.5768(6) -0.0568(6) 0.60221(18) 0.0456(3) Uiso 0.45 1 d PD B 2
F3B F 0.5470(6) -0.2877(6) 0.62294(17) 0.0456(3) Uiso 0.45 1 d PD B 2
F4B F 0.8043(6) -0.2982(6) 0.63450(17) 0.0456(3) Uiso 0.45 1 d PD B 2
F5B F 0.7030(7) -0.2529(8) 0.5685(2) 0.0456(3) Uiso 0.45 1 d PD B 2
F6B F 0.7072(7) -0.0860(7) 0.6698(2) 0.0456(3) Uiso 0.45 1 d PD B 2
P2 P 1.38171(12) 0.78679(12) 0.88082(4) 0.0433(2) Uani 1 1 d D . .
F7A F 1.3079(7) 0.9286(6) 0.89687(19) 0.0631(5) Uiso 0.50 1 d PD C 1
F8A F 1.4405(7) 0.8658(7) 0.8370(2) 0.0631(5) Uiso 0.50 1 d PD D 1
F9A F 1.4730(7) 0.6373(6) 0.85666(19) 0.0631(5) Uiso 0.50 1 d PD E 1
F10A F 1.3430(7) 0.6917(7) 0.91780(19) 0.0631(5) Uiso 0.50 1 d PD C 1
F11A F 1.5440(7) 0.8380(7) 0.9046(2) 0.0631(5) Uiso 0.50 1 d PD C 1
F12A F 1.2371(6) 0.7250(7) 0.8497(2) 0.0631(5) Uiso 0.50 1 d PD C 1
F7B F 1.3736(11) 0.9636(9) 0.8858(3) 0.0631(5) Uiso 0.30 1 d PD C 2
F8B F 1.4139(11) 0.7969(11) 0.8295(3) 0.0631(5) Uiso 0.30 1 d PD C 2
F9B F 1.3691(10) 0.6102(9) 0.8697(3) 0.0631(5) Uiso 0.30 1 d PD C 2
F10B F 1.3388(10) 0.7715(11) 0.9296(3) 0.0631(5) Uiso 0.30 1 d PD C 2
F11B F 1.5547(9) 0.7872(11) 0.8913(3) 0.0631(5) Uiso 0.30 1 d PD C 2
F12B F 1.1975(9) 0.7916(11) 0.8688(3) 0.0631(5) Uiso 0.30 1 d PD F 2
F7C F 1.2202(13) 0.8634(14) 0.8979(4) 0.0631(5) Uiso 0.20 1 d PD G 3
F8C F 1.4147(15) 0.9327(13) 0.8592(5) 0.0631(5) Uiso 0.20 1 d PD C 3
F9C F 1.5284(13) 0.7100(15) 0.8677(4) 0.0631(5) Uiso 0.20 1 d PD C 3
F10C F 1.3311(16) 0.6462(13) 0.9061(4) 0.0631(5) Uiso 0.20 1 d PD H 3
F11C F 1.4635(14) 0.8611(13) 0.9270(4) 0.0631(5) Uiso 0.20 1 d PD I 3
F12C F 1.2881(14) 0.7135(15) 0.8395(4) 0.0631(5) Uiso 0.20 1 d PD C 3
O1 O 0.3925(3) 0.3193(3) 0.58553(8) 0.0341(5) Uani 1 1 d . . .
O2 O 1.7523(3) 1.1529(3) 0.86822(9) 0.0419(6) Uani 1 1 d . . .
N1 N 0.7478(3) 0.2748(3) 0.73756(8) 0.0184(5) Uani 1 1 d . . .
N2 N 0.9246(3) 0.3667(2) 0.68314(7) 0.0162(4) Uani 1 1 d . . .
N3 N 1.1603(3) 0.4400(3) 0.73141(8) 0.0172(4) Uani 1 1 d . . .
N4 N 1.0341(3) 0.1505(3) 0.73907(8) 0.0190(5) Uani 1 1 d . . .
N5 N 1.0022(3) 0.3424(3) 0.80486(8) 0.0184(5) Uani 1 1 d . J .
N6 N 0.8895(3) 0.5527(3) 0.76884(8) 0.0185(5) Uani 1 1 d . . .
N7 N 0.2886(3) 0.1062(3) 0.54722(9) 0.0285(6) Uani 1 1 d . . .
N8 N 1.6026(4) 1.2308(4) 0.92530(10) 0.0381(7) Uani 1 1 d . . .
C1 C 1.4279(3) 0.5662(3) 0.70376(10) 0.0233(6) Uani 1 1 d . . .
H1 H 1.5189 0.6095 0.6945 0.028 Uiso 1 1 calc R . .
C2 C 0.6664(3) 0.2213(3) 0.76929(10) 0.0236(6) Uani 1 1 d . . .
H2 H 0.7098 0.2263 0.7987 0.028 Uiso 1 1 calc R . .
C3 C 0.5210(4) 0.1590(4) 0.76018(11) 0.0281(7) Uani 1 1 d . . .
H3 H 0.4665 0.1206 0.7830 0.034 Uiso 1 1 calc R . .
C4 C 0.4562(3) 0.1534(4) 0.71745(11) 0.0274(6) Uani 1 1 d . . .
H4 H 0.3565 0.1116 0.7108 0.033 Uiso 1 1 calc R . .
C5 C 0.5380(3) 0.2095(3) 0.68452(10) 0.0231(6) Uani 1 1 d . . .
H5 H 0.4947 0.2081 0.6552 0.028 Uiso 1 1 calc R . .
C6 C 0.6842(3) 0.2675(3) 0.69529(9) 0.0183(5) Uani 1 1 d . . .
C7 C 0.7883(3) 0.3211(3) 0.66314(9) 0.0173(5) Uani 1 1 d . . .
C8 C 0.7614(3) 0.3215(3) 0.61771(9) 0.0192(5) Uani 1 1 d . . .
H8 H 0.6641 0.2923 0.6042 0.023 Uiso 1 1 calc R . .
C9 C 0.8796(3) 0.3653(3) 0.59178(9) 0.0182(5) Uani 1 1 d . . .
C10 C 1.0211(3) 0.4087(3) 0.61306(9) 0.0191(5) Uani 1 1 d . . .
H10 H 1.1038 0.4364 0.5962 0.023 Uiso 1 1 calc R . .
C11 C 1.0398(3) 0.4110(3) 0.65890(9) 0.0169(5) Uani 1 1 d . . .
C12 C 1.1768(3) 0.4585(3) 0.68753(9) 0.0174(5) Uani 1 1 d . . .
C13 C 1.3096(3) 0.5198(3) 0.67294(10) 0.0203(5) Uani 1 1 d . . .
H13 H 1.3195 0.5297 0.6423 0.024 Uiso 1 1 calc R . .
C14 C 1.4112(3) 0.5483(3) 0.74826(10) 0.0229(6) Uani 1 1 d . . .
H14 H 1.4906 0.5793 0.7699 0.027 Uiso 1 1 calc R . .
C15 C 1.2769(3) 0.4843(3) 0.76072(9) 0.0203(5) Uani 1 1 d . . .
H15 H 1.2667 0.4712 0.7912 0.024 Uiso 1 1 calc R . .
C16 C 0.8541(3) 0.3620(3) 0.54293(9) 0.0189(5) Uani 1 1 d . . .
C17 C 0.7125(3) 0.3996(3) 0.52519(10) 0.0224(6) Uani 1 1 d . . .
H17 H 0.6347 0.4325 0.5446 0.027 Uiso 1 1 calc R . .
C18 C 0.6854(4) 0.3889(3) 0.47936(10) 0.0263(6) Uani 1 1 d . . .
H18 H 0.5891 0.4145 0.4675 0.032 Uiso 1 1 calc R . .
C19 C 0.7984(4) 0.3410(3) 0.45085(10) 0.0273(7) Uani 1 1 d . . .
H19 H 0.7782 0.3306 0.4195 0.033 Uiso 1 1 calc R . .
C20 C 0.9411(4) 0.3082(3) 0.46799(10) 0.0267(6) Uani 1 1 d . . .
H20 H 1.0194 0.2784 0.4484 0.032 Uiso 1 1 calc R . .
C21 C 0.9689(3) 0.3190(3) 0.51384(10) 0.0232(6) Uani 1 1 d . . .
H21 H 1.0666 0.2969 0.5255 0.028 Uiso 1 1 calc R . .
C22 C 1.0363(3) 0.0522(3) 0.70208(10) 0.0228(6) Uani 1 1 d . . .
H22 H 0.9968 0.0807 0.6747 0.027 Uiso 1 1 calc R . .
C23 C 1.0940(4) -0.0889(3) 0.70222(11) 0.0283(7) Uani 1 1 d . . .
H23 H 1.0933 -0.1559 0.6756 0.034 Uiso 1 1 calc R . .
C24 C 1.1528(4) -0.1305(3) 0.74216(12) 0.0308(7) Uani 1 1 d . . .
H24 H 1.1960 -0.2253 0.7430 0.037 Uiso 1 1 calc R . .
C25 C 1.1476(3) -0.0321(3) 0.78075(11) 0.0268(6) Uani 1 1 d . . .
H25 H 1.1856 -0.0594 0.8084 0.032 Uiso 1 1 calc R . .
C26 C 1.0864(3) 0.1068(3) 0.77858(10) 0.0212(6) Uani 1 1 d . . .
C27 C 1.0683(3) 0.2195(3) 0.81716(10) 0.0212(6) Uani 1 1 d . . .
C28 C 1.1087(3) 0.2092(4) 0.86151(10) 0.0253(6) Uani 1 1 d . J .
H28 H 1.1553 0.1225 0.8699 0.030 Uiso 1 1 calc R . .
C29 C 1.0799(3) 0.3281(4) 0.89385(10) 0.0261(6) Uani 1 1 d . . .
C30 C 1.0149(4) 0.4560(4) 0.88029(10) 0.0258(6) Uani 1 1 d . J .
H30 H 0.9970 0.5390 0.9015 0.031 Uiso 1 1 calc R . .
C31 C 0.9769(3) 0.4598(3) 0.83529(9) 0.0209(6) Uani 1 1 d . . .
C32 C 0.9079(3) 0.5824(3) 0.81415(9) 0.0213(6) Uani 1 1 d . J .
C33 C 0.8633(4) 0.7157(4) 0.83660(10) 0.0280(7) Uani 1 1 d . . .
H33 H 0.8795 0.7353 0.8680 0.034 Uiso 1 1 calc R J .
C34 C 0.7950(4) 0.8206(4) 0.81287(11) 0.0301(7) Uani 1 1 d . J .
H34 H 0.7622 0.9117 0.8278 0.036 Uiso 1 1 calc R . .
C35 C 0.7756(4) 0.7899(3) 0.76701(11) 0.0263(6) Uani 1 1 d . . .
H35 H 0.7288 0.8596 0.7501 0.032 Uiso 1 1 calc R J .
C36 C 0.8252(3) 0.6559(3) 0.74611(10) 0.0214(6) Uani 1 1 d . J .
H36 H 0.8133 0.6365 0.7146 0.026 Uiso 1 1 calc R . .
C37A C 1.1208(8) 0.3340(9) 0.9429(2) 0.0208(18) Uiso 0.55 1 d P J 1
C38A C 1.1711(9) 0.4586(10) 0.9705(3) 0.026(2) Uiso 0.55 1 d P J 1
H38A H 1.1771 0.5517 0.9590 0.031 Uiso 0.55 1 calc PR J 1
C39A C 1.2128(9) 0.4513(10) 1.0144(2) 0.0316(18) Uiso 0.55 1 d P J 1
H39A H 1.2465 0.5392 1.0329 0.038 Uiso 0.55 1 calc PR J 1
C40A C 1.2064(8) 0.3177(9) 1.0321(2) 0.0278(15) Uiso 0.55 1 d P J 1
H40A H 1.2384 0.3139 1.0623 0.033 Uiso 0.55 1 calc PR J 1
C41A C 1.1537(9) 0.1895(10) 1.0061(3) 0.0337(18) Uiso 0.55 1 d P J 1
H41A H 1.1481 0.0977 1.0183 0.040 Uiso 0.55 1 calc PR J 1
C42 C 1.1076(10) 0.1967(11) 0.9605(3) 0.031(2) Uiso 0.55 1 d P J 1
H42A H 1.0685 0.1103 0.9424 0.037 Uiso 0.55 1 calc PR J 1
C37B C 1.1148(10) 0.2975(11) 0.9406(3) 0.022(2) Uiso 0.45 1 d P J 2
C38B C 1.1639(12) 0.4232(13) 0.9703(4) 0.032(3) Uiso 0.45 1 d P J 2
H38B H 1.1709 0.5184 0.9601 0.038 Uiso 0.45 1 calc PR J 2
C39B C 1.2027(10) 0.4066(12) 1.0155(3) 0.029(2) Uiso 0.45 1 d P J 2
H39B H 1.2365 0.4899 1.0359 0.035 Uiso 0.45 1 calc PR J 2
C40B C 1.1900(9) 0.2667(11) 1.0290(3) 0.0271(18) Uiso 0.45 1 d P J 2
H40B H 1.2172 0.2530 1.0589 0.033 Uiso 0.45 1 calc PR J 2
C41B C 1.1381(10) 0.1460(12) 0.9994(3) 0.032(2) Uiso 0.45 1 d P J 2
H41B H 1.1262 0.0512 1.0095 0.038 Uiso 0.45 1 calc PR J 2
C42B C 1.1041(12) 0.1613(13) 0.9560(4) 0.031(3) Uiso 0.45 1 d P J 2
H42B H 1.0723 0.0763 0.9359 0.038 Uiso 0.45 1 calc PR J 2
C43 C 0.3681(4) 0.2347(4) 0.55098(11) 0.0280(6) Uani 1 1 d . . .
H43 H 0.4096 0.2633 0.5247 0.034 Uiso 1 1 calc R . .
C44 C 0.2227(5) 0.0535(4) 0.58607(12) 0.0403(9) Uani 1 1 d . . .
H44A H 0.2795 -0.0314 0.5945 0.060 Uiso 1 1 calc R . .
H44B H 0.1160 0.0227 0.5790 0.060 Uiso 1 1 calc R . .
H44C H 0.2283 0.1338 0.6109 0.060 Uiso 1 1 calc R . .
C45 C 0.2704(6) 0.0118(4) 0.50483(13) 0.0479(10) Uani 1 1 d . . .
H45A H 0.3223 0.0592 0.4819 0.072 Uiso 1 1 calc R . .
H45B H 0.1618 -0.0026 0.4963 0.072 Uiso 1 1 calc R . .
H45C H 0.3149 -0.0850 0.5077 0.072 Uiso 1 1 calc R . .
C46 C 1.7062(4) 1.1457(4) 0.90554(12) 0.0348(7) Uani 1 1 d . . .
H46 H 1.7488 1.0722 0.9219 0.042 Uiso 1 1 calc R . .
C47 C 1.5258(5) 1.3384(6) 0.90092(17) 0.0595(12) Uani 1 1 d . . .
H47A H 1.5957 1.3760 0.8801 0.089 Uiso 1 1 calc R . .
H47B H 1.4937 1.4213 0.9219 0.089 Uiso 1 1 calc R . .
H47C H 1.4363 1.2905 0.8843 0.089 Uiso 1 1 calc R . .
C48 C 1.5445(6) 1.2034(7) 0.96817(15) 0.0666(14) Uani 1 1 d . . .
H48A H 1.4386 1.1663 0.9639 0.100 Uiso 1 1 calc R . .
H48B H 1.5493 1.2963 0.9885 0.100 Uiso 1 1 calc R . .
H48C H 1.6065 1.1291 0.9809 0.100 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.875(2) . ?
Fe1 N2 1.876(2) . ?
Fe1 N1 1.971(2) . ?
Fe1 N4 1.974(2) . ?
Fe1 N6 1.975(2) . ?
Fe1 N3 1.983(2) . ?
P1A F5A 1.569(8) . ?
P1A F6A 1.580(8) . ?
P1A F4A 1.593(7) . ?
P1A F1A 1.594(7) . ?
P1A F3A 1.616(7) . ?
P1A F2A 1.616(7) . ?
P1B F3B 1.574(10) . ?
P1B F2B 1.603(10) . ?
P1B F4B 1.607(10) . ?
P1B F1B 1.619(10) . ?
P1B F5B 1.632(10) . ?
P1B F6B 1.640(10) . ?
P2 F7A 1.492(5) . ?
P2 F9C 1.525(10) . ?
P2 F10A 1.534(6) . ?
P2 F12C 1.540(11) . ?
P2 F11B 1.540(8) . ?
P2 F10B 1.559(8) . ?
P2 F8C 1.568(10) . ?
P2 F7B 1.594(8) . ?
P2 F9B 1.595(8) . ?
P2 F12A 1.599(6) . ?
P2 F11A 1.603(6) . ?
P2 F8B 1.604(8) . ?
O1 C43 1.229(4) . ?
O2 C46 1.223(4) . ?
N1 C2 1.348(4) . ?
N1 C6 1.368(4) . ?
N2 C7 1.352(3) . ?
N2 C11 1.355(3) . ?
N3 C15 1.348(4) . ?
N3 C12 1.371(4) . ?
N4 C22 1.346(4) . ?
N4 C26 1.369(4) . ?
N5 C31 1.351(4) . ?
N5 C27 1.352(4) . ?
N6 C36 1.347(4) . ?
N6 C32 1.368(4) . ?
N7 C43 1.332(4) . ?
N7 C45 1.456(4) . ?
N7 C44 1.456(4) . ?
N8 C46 1.323(5) . ?
N8 C47 1.453(5) . ?
N8 C48 1.459(5) . ?
C1 C14 1.388(4) . ?
C1 C13 1.390(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.477(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.404(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(4) . ?
C9 C16 1.483(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.478(4) . ?
C12 C13 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.399(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.474(4) . ?
C27 C28 1.388(4) . ?
C28 C29 1.402(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(4) . ?
C29 C37B 1.495(9) . ?
C29 C37A 1.506(8) . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.476(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C38A 1.374(11) . ?
C37A C42 1.414(11) . ?
C38A C39A 1.375(11) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.379(11) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.382(11) . ?
C40A H40A 0.9500 . ?
C41A C42 1.429(12) . ?
C41A H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C37B C42B 1.370(14) . ?
C37B C38B 1.410(14) . ?
C38B C39B 1.422(14) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.379(13) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.384(13) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.359(14) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
N5 Fe1 N2 177.54(10) . . ?
N5 Fe1 N1 100.80(10) . . ?
N2 Fe1 N1 81.31(10) . . ?
N5 Fe1 N4 81.45(10) . . ?
N2 Fe1 N4 97.33(10) . . ?
N1 Fe1 N4 89.74(10) . . ?
N5 Fe1 N6 81.24(10) . . ?
N2 Fe1 N6 100.05(10) . . ?
N1 Fe1 N6 91.29(10) . . ?
N4 Fe1 N6 162.54(10) . . ?
N5 Fe1 N3 96.62(10) . . ?
N2 Fe1 N3 81.27(10) . . ?
N1 Fe1 N3 162.58(10) . . ?
N4 Fe1 N3 92.56(9) . . ?
N6 Fe1 N3 91.66(10) . . ?
F5A P1A F6A 171.5(5) . . ?
F5A P1A F4A 92.6(4) . . ?
F6A P1A F4A 84.9(4) . . ?
F5A P1A F1A 92.0(4) . . ?
F6A P1A F1A 96.1(4) . . ?
F4A P1A F1A 91.5(4) . . ?
F5A P1A F3A 91.8(4) . . ?
F6A P1A F3A 80.2(4) . . ?
F4A P1A F3A 90.0(4) . . ?
F1A P1A F3A 175.8(5) . . ?
F5A P1A F2A 90.7(4) . . ?
F6A P1A F2A 91.7(4) . . ?
F4A P1A F2A 176.5(5) . . ?
F1A P1A F2A 89.5(4) . . ?
F3A P1A F2A 88.8(4) . . ?
F3B P1B F2B 91.0(5) . . ?
F3B P1B F4B 91.6(5) . . ?
F2B P1B F4B 176.0(7) . . ?
F3B P1B F1B 174.4(7) . . ?
F2B P1B F1B 88.1(5) . . ?
F4B P1B F1B 89.0(5) . . ?
F3B P1B F5B 88.2(5) . . ?
F2B P1B F5B 89.5(5) . . ?
F4B P1B F5B 87.5(5) . . ?
F1B P1B F5B 86.2(5) . . ?
F3B P1B F6B 104.1(5) . . ?
F2B P1B F6B 92.8(5) . . ?
F4B P1B F6B 89.6(5) . . ?
F1B P1B F6B 81.5(5) . . ?
F5B P1B F6B 167.4(7) . . ?
F7A P2 F9C 147.1(6) . . ?
F7A P2 F10A 100.8(3) . . ?
F9C P2 F10A 96.8(6) . . ?
F7A P2 F12C 107.7(6) . . ?
F9C P2 F12C 94.3(7) . . ?
F10A P2 F12C 104.4(6) . . ?
F7A P2 F11B 114.3(5) . . ?
F9C P2 F11B 36.3(5) . . ?
F10A P2 F11B 94.0(4) . . ?
F12C P2 F11B 129.5(6) . . ?
F7A P2 F10B 74.4(4) . . ?
F9C P2 F10B 113.5(6) . . ?
F10A P2 F10B 28.8(3) . . ?
F12C P2 F10B 123.5(6) . . ?
F11B P2 F10B 94.4(5) . . ?
F7A P2 F8C 59.1(6) . . ?
F9C P2 F8C 96.6(7) . . ?
F10A P2 F8C 157.1(6) . . ?
F12C P2 F8C 93.1(6) . . ?
F11B P2 F8C 85.8(6) . . ?
F10B P2 F8C 128.3(7) . . ?
F7A P2 F7B 28.3(3) . . ?
F9C P2 F7B 120.7(6) . . ?
F10A P2 F7B 124.0(4) . . ?
F12C P2 F7B 111.8(6) . . ?
F11B P2 F7B 94.3(5) . . ?
F10B P2 F7B 95.3(5) . . ?
F8C P2 F7B 33.5(5) . . ?
F7A P2 F9B 148.6(4) . . ?
F9C P2 F9B 64.0(6) . . ?
F10A P2 F9B 60.6(4) . . ?
F12C P2 F9B 59.2(6) . . ?
F11B P2 F9B 93.2(5) . . ?
F10B P2 F9B 89.4(5) . . ?
F8C P2 F9B 142.3(6) . . ?
F7B P2 F9B 170.8(5) . . ?
F7A P2 F12A 93.5(3) . . ?
F9C P2 F12A 113.1(6) . . ?
F10A P2 F12A 93.5(3) . . ?
F12C P2 F12A 20.4(5) . . ?
F11B P2 F12A 149.2(4) . . ?
F10B P2 F12A 106.3(4) . . ?
F8C P2 F12A 98.3(5) . . ?
F7B P2 F12A 106.0(4) . . ?
F9B P2 F12A 65.0(4) . . ?
F7A P2 F11A 93.9(3) . . ?
F9C P2 F11A 57.7(5) . . ?
F10A P2 F11A 92.1(3) . . ?
F12C P2 F11A 149.3(5) . . ?
F11B P2 F11A 21.4(4) . . ?
F10B P2 F11A 82.6(4) . . ?
F8C P2 F11A 79.5(5) . . ?
F7B P2 F11A 77.8(4) . . ?
F9B P2 F11A 110.8(4) . . ?
F12A P2 F11A 169.7(3) . . ?
F7A P2 F8B 105.6(4) . . ?
F9C P2 F8B 68.8(6) . . ?
F10A P2 F8B 149.1(4) . . ?
F12C P2 F8B 52.4(6) . . ?
F11B P2 F8B 89.4(5) . . ?
F10B P2 F8B 175.8(5) . . ?
F8C P2 F8B 53.8(6) . . ?
F7B P2 F8B 86.2(5) . . ?
F9B P2 F8B 88.6(5) . . ?
F12A P2 F8B 69.5(4) . . ?
F11A P2 F8B 101.6(4) . . ?
C2 N1 C6 118.7(2) . . ?
C2 N1 Fe1 126.8(2) . . ?
C6 N1 Fe1 114.49(18) . . ?
C7 N2 C11 120.5(2) . . ?
C7 N2 Fe1 119.70(18) . . ?
C11 N2 Fe1 119.60(18) . . ?
C15 N3 C12 118.1(2) . . ?
C15 N3 Fe1 127.57(19) . . ?
C12 N3 Fe1 114.25(18) . . ?
C22 N4 C26 118.3(3) . . ?
C22 N4 Fe1 127.6(2) . . ?
C26 N4 Fe1 114.09(19) . . ?
C31 N5 C27 120.8(2) . . ?
C31 N5 Fe1 119.69(19) . . ?
C27 N5 Fe1 119.3(2) . . ?
C36 N6 C32 118.4(2) . . ?
C36 N6 Fe1 127.2(2) . . ?
C32 N6 Fe1 114.41(19) . . ?
C43 N7 C45 121.3(3) . . ?
C43 N7 C44 120.6(3) . . ?
C45 N7 C44 118.1(3) . . ?
C46 N8 C47 119.5(3) . . ?
C46 N8 C48 121.7(4) . . ?
C47 N8 C48 118.0(4) . . ?
C14 C1 C13 119.1(3) . . ?
C14 C1 H1 120.4 . . ?
C13 C1 H1 120.4 . . ?
N1 C2 C3 121.9(3) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 C5 121.9(3) . . ?
N1 C6 C7 113.3(2) . . ?
C5 C6 C7 124.7(3) . . ?
N2 C7 C8 121.2(2) . . ?
N2 C7 C6 111.2(2) . . ?
C8 C7 C6 127.6(3) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 C16 121.5(3) . . ?
C8 C9 C16 120.0(2) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N2 C11 C10 120.8(2) . . ?
N2 C11 C12 111.4(2) . . ?
C10 C11 C12 127.9(2) . . ?
N3 C12 C13 121.7(3) . . ?
N3 C12 C11 113.3(2) . . ?
C13 C12 C11 125.0(3) . . ?
C1 C13 C12 119.2(3) . . ?
C1 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C1 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C1 C14 H14 120.5 . . ?
N3 C15 C14 122.7(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C16 C17 119.0(3) . . ?
C21 C16 C9 120.9(3) . . ?
C17 C16 C9 120.1(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
N4 C22 C23 122.7(3) . . ?
N4 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N4 C26 C25 121.6(3) . . ?
N4 C26 C27 113.4(2) . . ?
C25 C26 C27 124.9(3) . . ?
N5 C27 C28 120.9(3) . . ?
N5 C27 C26 111.5(2) . . ?
C28 C27 C26 127.6(3) . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 C37B 126.9(5) . . ?
C28 C29 C37B 114.0(5) . . ?
C30 C29 C37A 115.9(4) . . ?
C28 C29 C37A 125.1(4) . . ?
C37B C29 C37A 12.7(4) . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N5 C31 C30 120.9(3) . . ?
N5 C31 C32 111.3(2) . . ?
C30 C31 C32 127.8(3) . . ?
N6 C32 C33 121.5(3) . . ?
N6 C32 C31 113.3(3) . . ?
C33 C32 C31 125.2(3) . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N6 C36 C35 122.5(3) . . ?
N6 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C38A C37A C42 119.1(7) . . ?
C38A C37A C29 125.6(6) . . ?
C42 C37A C29 115.3(7) . . ?
C37A C38A C39A 121.3(8) . . ?
C37A C38A H38A 119.3 . . ?
C39A C38A H38A 119.3 . . ?
C38A C39A C40A 120.8(8) . . ?
C38A C39A H39A 119.6 . . ?
C40A C39A H39A 119.6 . . ?
C39A C40A C41A 120.4(7) . . ?
C39A C40A H40A 119.8 . . ?
C41A C40A H40A 119.8 . . ?
C40A C41A C42 119.2(7) . . ?
C40A C41A H41A 120.4 . . ?
C42 C41A H41A 120.4 . . ?
C37A C42 C41A 119.2(8) . . ?
C37A C42 H42A 120.4 . . ?
C41A C42 H42A 120.4 . . ?
C42B C37B C38B 119.4(9) . . ?
C42B C37B C29 125.8(8) . . ?
C38B C37B C29 114.8(8) . . ?
C37B C38B C39B 119.6(10) . . ?
C37B C38B H38B 120.2 . . ?
C39B C38B H38B 120.2 . . ?
C40B C39B C38B 118.4(9) . . ?
C40B C39B H39B 120.8 . . ?
C38B C39B H39B 120.8 . . ?
C39B C40B C41B 120.7(8) . . ?
C39B C40B H40B 119.6 . . ?
C41B C40B H40B 119.6 . . ?
C42B C41B C40B 120.9(10) . . ?
C42B C41B H41B 119.6 . . ?
C40B C41B H41B 119.6 . . ?
C41B C42B C37B 121.0(11) . . ?
C41B C42B H42B 119.5 . . ?
C37B C42B H42B 119.5 . . ?
O1 C43 N7 125.7(3) . . ?
O1 C43 H43 117.2 . . ?
N7 C43 H43 117.2 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 N8 126.1(4) . . ?
O2 C46 H46 116.9 . . ?
N8 C46 H46 116.9 . . ?
N8 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Fe1 N1 C2 -2.4(3) . . . . ?
N2 Fe1 N1 C2 176.3(3) . . . . ?
N4 Fe1 N1 C2 78.8(2) . . . . ?
N6 Fe1 N1 C2 -83.8(2) . . . . ?
N3 Fe1 N1 C2 176.5(3) . . . . ?
N5 Fe1 N1 C6 -178.87(19) . . . . ?
N2 Fe1 N1 C6 -0.17(19) . . . . ?
N4 Fe1 N1 C6 -97.6(2) . . . . ?
N6 Fe1 N1 C6 99.8(2) . . . . ?
N3 Fe1 N1 C6 0.1(4) . . . . ?
N5 Fe1 N2 C7 149(2) . . . . ?
N1 Fe1 N2 C7 0.0(2) . . . . ?
N4 Fe1 N2 C7 88.6(2) . . . . ?
N6 Fe1 N2 C7 -89.8(2) . . . . ?
N3 Fe1 N2 C7 -180.0(2) . . . . ?
N5 Fe1 N2 C11 -27(2) . . . . ?
N1 Fe1 N2 C11 -175.6(2) . . . . ?
N4 Fe1 N2 C11 -87.0(2) . . . . ?
N6 Fe1 N2 C11 94.6(2) . . . . ?
N3 Fe1 N2 C11 4.5(2) . . . . ?
N5 Fe1 N3 C15 -5.8(2) . . . . ?
N2 Fe1 N3 C15 175.5(2) . . . . ?
N1 Fe1 N3 C15 175.2(3) . . . . ?
N4 Fe1 N3 C15 -87.5(2) . . . . ?
N6 Fe1 N3 C15 75.5(2) . . . . ?
N5 Fe1 N3 C12 176.43(19) . . . . ?
N2 Fe1 N3 C12 -2.28(19) . . . . ?
N1 Fe1 N3 C12 -2.5(4) . . . . ?
N4 Fe1 N3 C12 94.75(19) . . . . ?
N6 Fe1 N3 C12 -102.20(19) . . . . ?
N5 Fe1 N4 C22 174.8(3) . . . . ?
N2 Fe1 N4 C22 -7.4(3) . . . . ?
N1 Fe1 N4 C22 73.8(2) . . . . ?
N6 Fe1 N4 C22 167.3(3) . . . . ?
N3 Fe1 N4 C22 -88.9(2) . . . . ?
N5 Fe1 N4 C26 -3.98(19) . . . . ?
N2 Fe1 N4 C26 173.86(19) . . . . ?
N1 Fe1 N4 C26 -104.9(2) . . . . ?
N6 Fe1 N4 C26 -11.5(4) . . . . ?
N3 Fe1 N4 C26 92.3(2) . . . . ?
N2 Fe1 N5 C31 119(2) . . . . ?
N1 Fe1 N5 C31 -92.1(2) . . . . ?
N4 Fe1 N5 C31 179.9(2) . . . . ?
N6 Fe1 N5 C31 -2.4(2) . . . . ?
N3 Fe1 N5 C31 88.3(2) . . . . ?
N2 Fe1 N5 C27 -56(2) . . . . ?
N1 Fe1 N5 C27 92.5(2) . . . . ?
N4 Fe1 N5 C27 4.5(2) . . . . ?
N6 Fe1 N5 C27 -177.8(2) . . . . ?
N3 Fe1 N5 C27 -87.1(2) . . . . ?
N5 Fe1 N6 C36 -177.5(2) . . . . ?
N2 Fe1 N6 C36 4.6(3) . . . . ?
N1 Fe1 N6 C36 -76.8(2) . . . . ?
N4 Fe1 N6 C36 -170.0(3) . . . . ?
N3 Fe1 N6 C36 86.0(2) . . . . ?
N5 Fe1 N6 C32 1.1(2) . . . . ?
N2 Fe1 N6 C32 -176.8(2) . . . . ?
N1 Fe1 N6 C32 101.8(2) . . . . ?
N4 Fe1 N6 C32 8.6(4) . . . . ?
N3 Fe1 N6 C32 -95.4(2) . . . . ?
C6 N1 C2 C3 0.2(4) . . . . ?
Fe1 N1 C2 C3 -176.1(2) . . . . ?
N1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C2 N1 C6 C5 1.3(4) . . . . ?
Fe1 N1 C6 C5 178.0(2) . . . . ?
C2 N1 C6 C7 -176.4(2) . . . . ?
Fe1 N1 C6 C7 0.3(3) . . . . ?
C4 C5 C6 N1 -1.9(4) . . . . ?
C4 C5 C6 C7 175.5(3) . . . . ?
C11 N2 C7 C8 -1.4(4) . . . . ?
Fe1 N2 C7 C8 -176.9(2) . . . . ?
C11 N2 C7 C6 175.7(2) . . . . ?
Fe1 N2 C7 C6 0.2(3) . . . . ?
N1 C6 C7 N2 -0.3(3) . . . . ?
C5 C6 C7 N2 -178.0(3) . . . . ?
N1 C6 C7 C8 176.6(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
N2 C7 C8 C9 2.1(4) . . . . ?
C6 C7 C8 C9 -174.5(3) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C16 178.2(2) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C16 C9 C10 C11 179.6(3) . . . . ?
C7 N2 C11 C10 -0.9(4) . . . . ?
Fe1 N2 C11 C10 174.6(2) . . . . ?
C7 N2 C11 C12 179.0(2) . . . . ?
Fe1 N2 C11 C12 -5.5(3) . . . . ?
C9 C10 C11 N2 2.4(4) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C15 N3 C12 C13 0.6(4) . . . . ?
Fe1 N3 C12 C13 178.6(2) . . . . ?
C15 N3 C12 C11 -177.9(2) . . . . ?
Fe1 N3 C12 C11 0.0(3) . . . . ?
N2 C11 C12 N3 3.3(3) . . . . ?
C10 C11 C12 N3 -176.9(3) . . . . ?
N2 C11 C12 C13 -175.2(3) . . . . ?
C10 C11 C12 C13 4.6(5) . . . . ?
C14 C1 C13 C12 0.9(4) . . . . ?
N3 C12 C13 C1 -1.3(4) . . . . ?
C11 C12 C13 C1 177.1(3) . . . . ?
C13 C1 C14 C15 0.1(4) . . . . ?
C12 N3 C15 C14 0.5(4) . . . . ?
Fe1 N3 C15 C14 -177.2(2) . . . . ?
C1 C14 C15 N3 -0.8(4) . . . . ?
C10 C9 C16 C21 36.4(4) . . . . ?
C8 C9 C16 C21 -142.3(3) . . . . ?
C10 C9 C16 C17 -144.9(3) . . . . ?
C8 C9 C16 C17 36.5(4) . . . . ?
C21 C16 C17 C18 2.3(4) . . . . ?
C9 C16 C17 C18 -176.5(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C18 C19 C20 C21 2.0(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C17 C16 C21 C20 -2.4(4) . . . . ?
C9 C16 C21 C20 176.3(3) . . . . ?
C26 N4 C22 C23 -2.2(4) . . . . ?
Fe1 N4 C22 C23 179.1(2) . . . . ?
N4 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C22 N4 C26 C25 3.2(4) . . . . ?
Fe1 N4 C26 C25 -178.0(2) . . . . ?
C22 N4 C26 C27 -175.9(2) . . . . ?
Fe1 N4 C26 C27 3.0(3) . . . . ?
C24 C25 C26 N4 -1.5(4) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C31 N5 C27 C28 1.5(4) . . . . ?
Fe1 N5 C27 C28 176.9(2) . . . . ?
C31 N5 C27 C26 -179.3(2) . . . . ?
Fe1 N5 C27 C26 -3.9(3) . . . . ?
N4 C26 C27 N5 0.4(3) . . . . ?
C25 C26 C27 N5 -178.6(3) . . . . ?
N4 C26 C27 C28 179.5(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
N5 C27 C28 C29 0.2(4) . . . . ?
C26 C27 C28 C29 -178.9(3) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C27 C28 C29 C37B 174.4(4) . . . . ?
C27 C28 C29 C37A -178.4(4) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C37B C29 C30 C31 -173.9(5) . . . . ?
C37A C29 C30 C31 178.7(4) . . . . ?
C27 N5 C31 C30 -1.5(4) . . . . ?
Fe1 N5 C31 C30 -176.9(2) . . . . ?
C27 N5 C31 C32 178.4(2) . . . . ?
Fe1 N5 C31 C32 3.1(3) . . . . ?
C29 C30 C31 N5 -0.1(4) . . . . ?
C29 C30 C31 C32 179.9(3) . . . . ?
C36 N6 C32 C33 -0.6(4) . . . . ?
Fe1 N6 C32 C33 -179.4(2) . . . . ?
C36 N6 C32 C31 178.9(2) . . . . ?
Fe1 N6 C32 C31 0.2(3) . . . . ?
N5 C31 C32 N6 -2.0(4) . . . . ?
C30 C31 C32 N6 178.0(3) . . . . ?
N5 C31 C32 C33 177.6(3) . . . . ?
C30 C31 C32 C33 -2.5(5) . . . . ?
N6 C32 C33 C34 1.6(5) . . . . ?
C31 C32 C33 C34 -177.9(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C32 N6 C36 C35 -0.8(4) . . . . ?
Fe1 N6 C36 C35 177.8(2) . . . . ?
C34 C35 C36 N6 1.2(5) . . . . ?
C30 C29 C37A C38A -33.6(8) . . . . ?
C28 C29 C37A C38A 143.1(6) . . . . ?
C37B C29 C37A C38A 174(3) . . . . ?
C30 C29 C37A C42 147.6(6) . . . . ?
C28 C29 C37A C42 -35.7(8) . . . . ?
C37B C29 C37A C42 -5(2) . . . . ?
C42 C37A C38A C39A 2.0(12) . . . . ?
C29 C37A C38A C39A -176.8(6) . . . . ?
C37A C38A C39A C40A 0.5(12) . . . . ?
C38A C39A C40A C41A -1.8(11) . . . . ?
C39A C40A C41A C42 0.7(11) . . . . ?
C38A C37A C42 C41A -3.0(12) . . . . ?
C29 C37A C42 C41A 175.9(6) . . . . ?
C40A C41A C42 C37A 1.7(12) . . . . ?
C30 C29 C37B C42B 144.9(8) . . . . ?
C28 C29 C37B C42B -30.9(10) . . . . ?
C37A C29 C37B C42B 177(3) . . . . ?
C30 C29 C37B C38B -35.6(10) . . . . ?
C28 C29 C37B C38B 148.5(7) . . . . ?
C37A C29 C37B C38B -4(2) . . . . ?
C42B C37B C38B C39B 0.5(14) . . . . ?
C29 C37B C38B C39B -179.0(8) . . . . ?
C37B C38B C39B C40B -0.4(14) . . . . ?
C38B C39B C40B C41B -1.2(13) . . . . ?
C39B C40B C41B C42B 2.6(14) . . . . ?
C40B C41B C42B C37B -2.4(15) . . . . ?
C38B C37B C42B C41B 0.8(15) . . . . ?
C29 C37B C42B C41B -179.7(8) . . . . ?
C45 N7 C43 O1 -178.1(4) . . . . ?
C44 N7 C43 O1 -0.7(5) . . . . ?
C47 N8 C46 O2 4.2(6) . . . . ?
C48 N8 C46 O2 173.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.089

# Attachment 'B821883H_4_cif.txt'

data_jcm15_4
_database_code_depnum_ccdc_archive 'CCDC 712227'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Fe(terpyPh)2](PF6)2.MeCN.H2O'
_chemical_melting_point          ?
_chemical_formula_moiety         
;C42 H30 N6 Fe1, 2(P1 F6), C2 H3 N1, H2 O
;
_chemical_formula_sum            'C44 H35 F12 Fe N7 O P2'
_chemical_formula_weight         1023.58

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.3232(9)
_cell_length_b                   35.457(3)
_cell_length_c                   12.6761(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.987(2)
_cell_angle_gamma                90.00
_cell_volume                     4187.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    977
_cell_measurement_theta_min      2.818
_cell_measurement_theta_max      25.674

_exptl_crystal_description       needle
_exptl_crystal_colour            'intense purple'
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         163
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.200
_diffrn_reflns_number            38889
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.31
_reflns_number_total             10047
_reflns_number_gt                6562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,1995)'
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;ORTEPIII (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0050P)²+7.5000P] 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         10047
_refine_ls_number_parameters     605
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.125
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51626(4) 0.115592(11) 0.21371(3) 0.01858(9) Uani 1 1 d . . .
P1 P 1.00317(10) -0.00371(2) 0.24111(8) 0.0338(2) Uani 1 1 d . . .
P2 P 0.58069(10) 0.23501(2) 0.53708(7) 0.0305(2) Uani 1 1 d . . .
F1 F 0.9200(3) -0.03502(7) 0.3043(2) 0.0771(8) Uani 1 1 d . . .
F2 F 1.0481(3) -0.03496(8) 0.1595(2) 0.0751(8) Uani 1 1 d . . .
F3 F 1.0869(3) 0.02744(7) 0.1786(2) 0.0701(8) Uani 1 1 d . . .
F4 F 0.9569(3) 0.02745(7) 0.3226(2) 0.0675(8) Uani 1 1 d . . .
F5 F 1.1460(2) -0.01155(7) 0.3110(2) 0.0611(7) Uani 1 1 d . . .
F6 F 0.8613(2) 0.00421(6) 0.1713(2) 0.0605(7) Uani 1 1 d . . .
F7 F 0.6474(2) 0.22516(6) 0.42666(16) 0.0472(6) Uani 1 1 d . . .
F8 F 0.4430(3) 0.25285(6) 0.47760(19) 0.0590(7) Uani 1 1 d . . .
F9 F 0.5098(3) 0.24536(7) 0.64669(18) 0.0596(7) Uani 1 1 d . . .
F10 F 0.7128(2) 0.21642(7) 0.5986(2) 0.0601(7) Uani 1 1 d . . .
F11 F 0.5009(2) 0.19511(6) 0.53555(18) 0.0493(6) Uani 1 1 d . . .
F12 F 0.6584(3) 0.27510(6) 0.53935(19) 0.0562(6) Uani 1 1 d . . .
O1 O 1.2172(4) 0.03682(9) 0.4956(3) 0.0734(10) Uani 1 1 d . . .
N1 N 0.4164(2) 0.10583(7) 0.07692(19) 0.0211(5) Uani 1 1 d . . .
N2 N 0.5013(2) 0.06283(6) 0.22274(19) 0.0194(5) Uani 1 1 d . . .
N3 N 0.6160(2) 0.10772(6) 0.35234(19) 0.0200(5) Uani 1 1 d . . .
N4 N 0.3283(3) 0.12943(6) 0.27216(19) 0.0202(5) Uani 1 1 d . . .
N5 N 0.5295(2) 0.16845(6) 0.20376(19) 0.0192(5) Uani 1 1 d . . .
N6 N 0.7041(2) 0.11926(7) 0.14620(19) 0.0215(5) Uani 1 1 d . . .
N7 N 0.6628(4) 0.21221(11) 0.8946(3) 0.0656(11) Uani 1 1 d U . .
C1 C 0.3768(3) 0.13127(9) 0.0029(2) 0.0242(6) Uani 1 1 d . . .
H1 H 0.4023 0.1564 0.0135 0.029 Uiso 1 1 calc R . .
C2 C 0.3000(3) 0.12168(9) -0.0882(2) 0.0266(7) Uani 1 1 d . . .
H2 H 0.2752 0.1400 -0.1381 0.032 Uiso 1 1 calc R . .
C3 C 0.2603(3) 0.08455(9) -0.1045(2) 0.0284(7) Uani 1 1 d . . .
H3 H 0.2069 0.0776 -0.1646 0.034 Uiso 1 1 calc R . .
C4 C 0.3015(3) 0.05789(9) -0.0297(2) 0.0257(7) Uani 1 1 d . . .
H4 H 0.2758 0.0327 -0.0391 0.031 Uiso 1 1 calc R . .
C5 C 0.3810(3) 0.06881(8) 0.0591(2) 0.0210(6) Uani 1 1 d . . .
C6 C 0.4336(3) 0.04351(8) 0.1438(2) 0.0213(6) Uani 1 1 d . . .
C7 C 0.4209(3) 0.00467(8) 0.1484(2) 0.0230(6) Uani 1 1 d . . .
H7 H 0.3762 -0.0083 0.0926 0.028 Uiso 1 1 calc R . .
C8 C 0.4748(3) -0.01532(8) 0.2365(2) 0.0218(6) Uani 1 1 d . . .
C9 C 0.5446(3) 0.00567(8) 0.3167(2) 0.0235(6) Uani 1 1 d . . .
H9 H 0.5824 -0.0065 0.3764 0.028 Uiso 1 1 calc R . .
C10 C 0.5573(3) 0.04441(8) 0.3075(2) 0.0208(6) Uani 1 1 d . . .
C11 C 0.6298(3) 0.07064(8) 0.3824(2) 0.0211(6) Uani 1 1 d . . .
C12 C 0.7073(3) 0.06024(8) 0.4723(2) 0.0250(7) Uani 1 1 d . . .
H12 H 0.7146 0.0350 0.4914 0.030 Uiso 1 1 calc R . .
C13 C 0.7744(3) 0.08789(9) 0.5341(2) 0.0273(7) Uani 1 1 d . . .
H13 H 0.8282 0.0814 0.5945 0.033 Uiso 1 1 calc R . .
C14 C 0.7597(3) 0.12520(8) 0.5043(2) 0.0260(7) Uani 1 1 d . . .
H14 H 0.8032 0.1442 0.5446 0.031 Uiso 1 1 calc R . .
C15 C 0.6798(3) 0.13392(8) 0.4141(2) 0.0227(6) Uani 1 1 d . . .
H15 H 0.6696 0.1591 0.3952 0.027 Uiso 1 1 calc R . .
C16 C 0.4585(3) -0.05687(8) 0.2446(2) 0.0225(6) Uani 1 1 d . . .
C17 C 0.3649(3) -0.07648(8) 0.1754(3) 0.0275(7) Uani 1 1 d . . .
H17 H 0.3129 -0.0633 0.1235 0.033 Uiso 1 1 calc R . .
C18 C 0.3485(3) -0.11528(9) 0.1828(3) 0.0307(7) Uani 1 1 d . . .
H18 H 0.2884 -0.1280 0.1347 0.037 Uiso 1 1 calc R . .
C19 C 0.4219(3) -0.13507(8) 0.2620(3) 0.0301(7) Uani 1 1 d . . .
H19 H 0.4091 -0.1610 0.2685 0.036 Uiso 1 1 calc R . .
C20 C 0.5141(3) -0.11622(8) 0.3309(3) 0.0294(7) Uani 1 1 d . . .
H20 H 0.5634 -0.1295 0.3840 0.035 Uiso 1 1 calc R . .
C21 C 0.5338(3) -0.07759(8) 0.3219(3) 0.0265(7) Uani 1 1 d . . .
H21 H 0.5981 -0.0654 0.3680 0.032 Uiso 1 1 calc R . .
C22 C 0.2231(3) 0.10588(8) 0.3008(2) 0.0252(7) Uani 1 1 d . . .
H22 H 0.2414 0.0801 0.3019 0.030 Uiso 1 1 calc R . .
C23 C 0.0896(3) 0.11840(9) 0.3284(3) 0.0294(7) Uani 1 1 d . . .
H23 H 0.0191 0.1013 0.3471 0.035 Uiso 1 1 calc R . .
C24 C 0.0620(3) 0.15677(9) 0.3280(3) 0.0299(7) Uani 1 1 d . . .
H24 H -0.0272 0.1658 0.3470 0.036 Uiso 1 1 calc R . .
C25 C 0.1683(3) 0.18153(9) 0.2991(2) 0.0263(7) Uani 1 1 d . . .
H25 H 0.1512 0.2074 0.2980 0.032 Uiso 1 1 calc R . .
C26 C 0.3006(3) 0.16737(8) 0.2718(2) 0.0206(6) Uani 1 1 d . . .
C27 C 0.4202(3) 0.19032(8) 0.2355(2) 0.0195(6) Uani 1 1 d . . .
C28 C 0.4274(3) 0.22941(8) 0.2281(2) 0.0204(6) Uani 1 1 d . . .
H28 H 0.3517 0.2442 0.2502 0.024 Uiso 1 1 calc R . .
C29 C 0.5485(3) 0.24630(8) 0.1874(2) 0.0210(6) Uani 1 1 d . . .
C30 C 0.6590(3) 0.22298(8) 0.1535(2) 0.0219(6) Uani 1 1 d . . .
H30 H 0.7407 0.2335 0.1253 0.026 Uiso 1 1 calc R . .
C31 C 0.6461(3) 0.18429(8) 0.1622(2) 0.0194(6) Uani 1 1 d . . .
C32 C 0.7477(3) 0.15542(8) 0.1272(2) 0.0214(6) Uani 1 1 d . . .
C33 C 0.8744(3) 0.16295(9) 0.0776(2) 0.0264(7) Uani 1 1 d . . .
H33 H 0.9026 0.1877 0.0655 0.032 Uiso 1 1 calc R . .
C34 C 0.9584(3) 0.13318(9) 0.0462(3) 0.0311(7) Uani 1 1 d . . .
H34 H 1.0436 0.1377 0.0122 0.037 Uiso 1 1 calc R . .
C35 C 0.9155(3) 0.09676(9) 0.0656(3) 0.0309(7) Uani 1 1 d . . .
H35 H 0.9712 0.0765 0.0450 0.037 Uiso 1 1 calc R . .
C36 C 0.7883(3) 0.09083(8) 0.1160(2) 0.0257(7) Uani 1 1 d . . .
H36 H 0.7601 0.0662 0.1295 0.031 Uiso 1 1 calc R . .
C37 C 0.5601(3) 0.28807(8) 0.1784(2) 0.0224(6) Uani 1 1 d . . .
C38 C 0.4933(3) 0.31160(8) 0.2497(3) 0.0265(7) Uani 1 1 d . . .
H38 H 0.4399 0.3013 0.3033 0.032 Uiso 1 1 calc R . .
C39 C 0.5071(3) 0.35066(9) 0.2405(3) 0.0315(8) Uani 1 1 d . . .
H39 H 0.4623 0.3664 0.2880 0.038 Uiso 1 1 calc R . .
C40 C 0.5863(3) 0.36617(9) 0.1616(3) 0.0326(8) Uani 1 1 d . . .
H40 H 0.5954 0.3922 0.1563 0.039 Uiso 1 1 calc R . .
C41 C 0.6523(3) 0.34286(9) 0.0903(3) 0.0312(7) Uani 1 1 d . . .
H41 H 0.7051 0.3533 0.0366 0.037 Uiso 1 1 calc R . .
C42 C 0.6397(3) 0.30405(9) 0.0987(3) 0.0285(7) Uani 1 1 d . . .
H42 H 0.6848 0.2885 0.0508 0.034 Uiso 1 1 calc R . .
C43 C 0.5496(5) 0.22020(11) 0.8821(3) 0.0464(10) Uani 1 1 d U . .
C44 C 0.4018(6) 0.22884(18) 0.8632(5) 0.112(2) Uani 1 1 d U . .
H44A H 0.3659 0.2150 0.8027 0.168 Uiso 1 1 calc R . .
H44B H 0.3911 0.2554 0.8502 0.168 Uiso 1 1 calc R . .
H44C H 0.3486 0.2219 0.9238 0.168 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.880(2) . ?
Fe1 N5 1.883(2) . ?
Fe1 N1 1.970(2) . ?
Fe1 N3 1.979(2) . ?
Fe1 N6 1.980(2) . ?
Fe1 N4 1.987(2) . ?
P1 F3 1.581(2) . ?
P1 F2 1.583(2) . ?
P1 F4 1.583(2) . ?
P1 F1 1.587(3) . ?
P1 F6 1.591(2) . ?
P1 F5 1.598(2) . ?
P2 F10 1.579(2) . ?
P2 F7 1.590(2) . ?
P2 F12 1.595(2) . ?
P2 F8 1.597(2) . ?
P2 F11 1.598(2) . ?
P2 F9 1.602(2) . ?
N1 C1 1.344(4) . ?
N1 C5 1.371(4) . ?
N2 C10 1.347(4) . ?
N2 C6 1.352(4) . ?
N3 C15 1.341(4) . ?
N3 C11 1.373(3) . ?
N4 C22 1.347(4) . ?
N4 C26 1.370(3) . ?
N5 C31 1.347(3) . ?
N5 C27 1.353(3) . ?
N6 C36 1.341(4) . ?
N6 C32 1.369(4) . ?
N7 C43 1.099(5) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.470(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.401(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(4) . ?
C8 C16 1.485(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.476(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.395(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.467(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.400(4) . ?
C29 C37 1.489(4) . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.473(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.381(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.393(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.396(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.424(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 179.42(11) . . ?
N2 Fe1 N1 81.09(10) . . ?
N5 Fe1 N1 98.40(10) . . ?
N2 Fe1 N3 80.73(10) . . ?
N5 Fe1 N3 99.79(10) . . ?
N1 Fe1 N3 161.77(9) . . ?
N2 Fe1 N6 99.20(10) . . ?
N5 Fe1 N6 81.06(10) . . ?
N1 Fe1 N6 91.68(10) . . ?
N3 Fe1 N6 89.86(10) . . ?
N2 Fe1 N4 98.92(10) . . ?
N5 Fe1 N4 80.79(10) . . ?
N1 Fe1 N4 88.60(10) . . ?
N3 Fe1 N4 95.57(10) . . ?
N6 Fe1 N4 161.70(10) . . ?
F3 P1 F2 90.85(16) . . ?
F3 P1 F4 89.42(15) . . ?
F2 P1 F4 179.53(15) . . ?
F3 P1 F1 179.65(17) . . ?
F2 P1 F1 89.18(16) . . ?
F4 P1 F1 90.55(15) . . ?
F3 P1 F6 90.76(14) . . ?
F2 P1 F6 89.65(13) . . ?
F4 P1 F6 89.96(13) . . ?
F1 P1 F6 89.59(15) . . ?
F3 P1 F5 89.03(14) . . ?
F2 P1 F5 90.35(13) . . ?
F4 P1 F5 90.03(14) . . ?
F1 P1 F5 90.62(15) . . ?
F6 P1 F5 179.79(17) . . ?
F10 P2 F7 91.17(13) . . ?
F10 P2 F12 90.96(14) . . ?
F7 P2 F12 91.16(12) . . ?
F10 P2 F8 177.77(15) . . ?
F7 P2 F8 90.24(13) . . ?
F12 P2 F8 90.73(13) . . ?
F10 P2 F11 89.50(13) . . ?
F7 P2 F11 89.49(12) . . ?
F12 P2 F11 179.19(13) . . ?
F8 P2 F11 88.78(13) . . ?
F10 P2 F9 90.32(14) . . ?
F7 P2 F9 178.51(14) . . ?
F12 P2 F9 88.90(13) . . ?
F8 P2 F9 88.27(13) . . ?
F11 P2 F9 90.44(13) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Fe1 127.3(2) . . ?
C5 N1 Fe1 114.67(19) . . ?
C10 N2 C6 120.2(2) . . ?
C10 N2 Fe1 120.24(19) . . ?
C6 N2 Fe1 119.53(19) . . ?
C15 N3 C11 117.8(3) . . ?
C15 N3 Fe1 127.3(2) . . ?
C11 N3 Fe1 114.70(19) . . ?
C22 N4 C26 118.1(2) . . ?
C22 N4 Fe1 127.4(2) . . ?
C26 N4 Fe1 114.20(18) . . ?
C31 N5 C27 120.3(2) . . ?
C31 N5 Fe1 119.80(19) . . ?
C27 N5 Fe1 119.92(19) . . ?
C36 N6 C32 118.3(2) . . ?
C36 N6 Fe1 127.5(2) . . ?
C32 N6 Fe1 114.18(18) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 113.0(2) . . ?
C4 C5 C6 125.4(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 111.6(2) . . ?
C7 C6 C5 127.7(3) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 117.0(3) . . ?
C7 C8 C16 121.5(3) . . ?
C9 C8 C16 121.5(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C11 111.3(2) . . ?
C9 C10 C11 127.6(3) . . ?
N3 C11 C12 121.8(3) . . ?
N3 C11 C10 112.9(2) . . ?
C12 C11 C10 125.3(3) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 123.0(3) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C21 C16 C17 117.8(3) . . ?
C21 C16 C8 121.4(3) . . ?
C17 C16 C8 120.8(3) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
N4 C22 C23 122.8(3) . . ?
N4 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N4 C26 C25 121.6(3) . . ?
N4 C26 C27 113.6(2) . . ?
C25 C26 C27 124.7(3) . . ?
N5 C27 C28 120.9(3) . . ?
N5 C27 C26 111.3(2) . . ?
C28 C27 C26 127.8(3) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 118.3(3) . . ?
C28 C29 C37 121.2(3) . . ?
C30 C29 C37 120.5(3) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N5 C31 C30 121.3(3) . . ?
N5 C31 C32 111.3(2) . . ?
C30 C31 C32 127.4(3) . . ?
N6 C32 C33 121.6(3) . . ?
N6 C32 C31 113.6(2) . . ?
C33 C32 C31 124.8(3) . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N6 C36 C35 122.5(3) . . ?
N6 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C42 119.2(3) . . ?
C38 C37 C29 120.7(3) . . ?
C42 C37 C29 120.1(3) . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
N7 C43 C44 177.1(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 -179.0(3) . . . . ?
N5 Fe1 N1 C1 1.2(3) . . . . ?
N3 Fe1 N1 C1 -174.7(3) . . . . ?
N6 Fe1 N1 C1 -80.0(2) . . . . ?
N4 Fe1 N1 C1 81.7(2) . . . . ?
N2 Fe1 N1 C5 3.1(2) . . . . ?
N5 Fe1 N1 C5 -176.7(2) . . . . ?
N3 Fe1 N1 C5 7.5(4) . . . . ?
N6 Fe1 N1 C5 102.1(2) . . . . ?
N4 Fe1 N1 C5 -96.2(2) . . . . ?
N5 Fe1 N2 C10 -155(11) . . . . ?
N1 Fe1 N2 C10 178.4(2) . . . . ?
N3 Fe1 N2 C10 -0.2(2) . . . . ?
N6 Fe1 N2 C10 88.1(2) . . . . ?
N4 Fe1 N2 C10 -94.4(2) . . . . ?
N5 Fe1 N2 C6 25(11) . . . . ?
N1 Fe1 N2 C6 -1.9(2) . . . . ?
N3 Fe1 N2 C6 179.5(2) . . . . ?
N6 Fe1 N2 C6 -92.1(2) . . . . ?
N4 Fe1 N2 C6 85.3(2) . . . . ?
N2 Fe1 N3 C15 176.8(3) . . . . ?
N5 Fe1 N3 C15 -3.4(3) . . . . ?
N1 Fe1 N3 C15 172.4(3) . . . . ?
N6 Fe1 N3 C15 77.5(2) . . . . ?
N4 Fe1 N3 C15 -85.0(2) . . . . ?
N2 Fe1 N3 C11 2.5(2) . . . . ?
N5 Fe1 N3 C11 -177.7(2) . . . . ?
N1 Fe1 N3 C11 -1.9(4) . . . . ?
N6 Fe1 N3 C11 -96.8(2) . . . . ?
N4 Fe1 N3 C11 100.7(2) . . . . ?
N2 Fe1 N4 C22 -4.1(3) . . . . ?
N5 Fe1 N4 C22 175.4(3) . . . . ?
N1 Fe1 N4 C22 76.7(3) . . . . ?
N3 Fe1 N4 C22 -85.6(3) . . . . ?
N6 Fe1 N4 C22 167.8(3) . . . . ?
N2 Fe1 N4 C26 -176.8(2) . . . . ?
N5 Fe1 N4 C26 2.7(2) . . . . ?
N1 Fe1 N4 C26 -96.0(2) . . . . ?
N3 Fe1 N4 C26 101.7(2) . . . . ?
N6 Fe1 N4 C26 -4.9(4) . . . . ?
N2 Fe1 N5 C31 -118(11) . . . . ?
N1 Fe1 N5 C31 -91.3(2) . . . . ?
N3 Fe1 N5 C31 87.3(2) . . . . ?
N6 Fe1 N5 C31 -1.0(2) . . . . ?
N4 Fe1 N5 C31 -178.5(2) . . . . ?
N2 Fe1 N5 C27 60(11) . . . . ?
N1 Fe1 N5 C27 86.8(2) . . . . ?
N3 Fe1 N5 C27 -94.5(2) . . . . ?
N6 Fe1 N5 C27 177.2(2) . . . . ?
N4 Fe1 N5 C27 -0.4(2) . . . . ?
N2 Fe1 N6 C36 1.2(3) . . . . ?
N5 Fe1 N6 C36 -178.2(3) . . . . ?
N1 Fe1 N6 C36 -80.0(3) . . . . ?
N3 Fe1 N6 C36 81.8(3) . . . . ?
N4 Fe1 N6 C36 -170.6(3) . . . . ?
N2 Fe1 N6 C32 179.5(2) . . . . ?
N5 Fe1 N6 C32 0.1(2) . . . . ?
N1 Fe1 N6 C32 98.3(2) . . . . ?
N3 Fe1 N6 C32 -99.9(2) . . . . ?
N4 Fe1 N6 C32 7.7(4) . . . . ?
C5 N1 C1 C2 1.5(4) . . . . ?
Fe1 N1 C1 C2 -176.3(2) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C1 N1 C5 C4 -2.9(4) . . . . ?
Fe1 N1 C5 C4 175.2(2) . . . . ?
C1 N1 C5 C6 178.2(2) . . . . ?
Fe1 N1 C5 C6 -3.7(3) . . . . ?
C3 C4 C5 N1 2.2(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C10 N2 C6 C7 -0.2(4) . . . . ?
Fe1 N2 C6 C7 -179.9(2) . . . . ?
C10 N2 C6 C5 -179.9(2) . . . . ?
Fe1 N2 C6 C5 0.4(3) . . . . ?
N1 C5 C6 N2 2.2(3) . . . . ?
C4 C5 C6 N2 -176.7(3) . . . . ?
N1 C5 C6 C7 -177.5(3) . . . . ?
C4 C5 C6 C7 3.7(5) . . . . ?
N2 C6 C7 C8 1.7(4) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C16 178.1(3) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C16 C8 C9 C10 -179.5(3) . . . . ?
C6 N2 C10 C9 -1.2(4) . . . . ?
Fe1 N2 C10 C9 178.5(2) . . . . ?
C6 N2 C10 C11 178.4(2) . . . . ?
Fe1 N2 C10 C11 -1.9(3) . . . . ?
C8 C9 C10 N2 1.1(4) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C15 N3 C11 C12 -0.6(4) . . . . ?
Fe1 N3 C11 C12 174.3(2) . . . . ?
C15 N3 C11 C10 -179.0(2) . . . . ?
Fe1 N3 C11 C10 -4.1(3) . . . . ?
N2 C10 C11 N3 3.9(3) . . . . ?
C9 C10 C11 N3 -176.6(3) . . . . ?
N2 C10 C11 C12 -174.5(3) . . . . ?
C9 C10 C11 C12 5.0(5) . . . . ?
N3 C11 C12 C13 -0.4(4) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C11 N3 C15 C14 1.2(4) . . . . ?
Fe1 N3 C15 C14 -172.9(2) . . . . ?
C13 C14 C15 N3 -0.8(5) . . . . ?
C7 C8 C16 C21 168.1(3) . . . . ?
C9 C8 C16 C21 -12.1(4) . . . . ?
C7 C8 C16 C17 -12.7(4) . . . . ?
C9 C8 C16 C17 167.1(3) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C8 C16 C17 C18 -179.7(3) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C16 1.5(5) . . . . ?
C17 C16 C21 C20 -1.3(4) . . . . ?
C8 C16 C21 C20 177.9(3) . . . . ?
C26 N4 C22 C23 0.6(4) . . . . ?
Fe1 N4 C22 C23 -171.8(2) . . . . ?
N4 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C22 N4 C26 C25 -0.5(4) . . . . ?
Fe1 N4 C26 C25 173.0(2) . . . . ?
C22 N4 C26 C27 -177.8(3) . . . . ?
Fe1 N4 C26 C27 -4.3(3) . . . . ?
C24 C25 C26 N4 0.4(5) . . . . ?
C24 C25 C26 C27 177.4(3) . . . . ?
C31 N5 C27 C28 -1.4(4) . . . . ?
Fe1 N5 C27 C28 -179.5(2) . . . . ?
C31 N5 C27 C26 176.3(3) . . . . ?
Fe1 N5 C27 C26 -1.8(3) . . . . ?
N4 C26 C27 N5 4.0(4) . . . . ?
C25 C26 C27 N5 -173.2(3) . . . . ?
N4 C26 C27 C28 -178.5(3) . . . . ?
C25 C26 C27 C28 4.3(5) . . . . ?
N5 C27 C28 C29 0.0(4) . . . . ?
C26 C27 C28 C29 -177.3(3) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C27 C28 C29 C37 -179.9(3) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C37 C29 C30 C31 -179.8(3) . . . . ?
C27 N5 C31 C30 1.7(4) . . . . ?
Fe1 N5 C31 C30 179.8(2) . . . . ?
C27 N5 C31 C32 -176.6(3) . . . . ?
Fe1 N5 C31 C32 1.6(3) . . . . ?
C29 C30 C31 N5 -0.6(4) . . . . ?
C29 C30 C31 C32 177.3(3) . . . . ?
C36 N6 C32 C33 0.4(4) . . . . ?
Fe1 N6 C32 C33 -178.0(2) . . . . ?
C36 N6 C32 C31 179.2(3) . . . . ?
Fe1 N6 C32 C31 0.7(3) . . . . ?
N5 C31 C32 N6 -1.4(4) . . . . ?
C30 C31 C32 N6 -179.5(3) . . . . ?
N5 C31 C32 C33 177.3(3) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
N6 C32 C33 C34 0.2(5) . . . . ?
C31 C32 C33 C34 -178.4(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C32 N6 C36 C35 -0.8(4) . . . . ?
Fe1 N6 C36 C35 177.4(2) . . . . ?
C34 C35 C36 N6 0.5(5) . . . . ?
C28 C29 C37 C38 30.6(4) . . . . ?
C30 C29 C37 C38 -150.3(3) . . . . ?
C28 C29 C37 C42 -150.2(3) . . . . ?
C30 C29 C37 C42 28.9(4) . . . . ?
C42 C37 C38 C39 0.0(4) . . . . ?
C29 C37 C38 C39 179.2(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -0.5(5) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C38 C37 C42 C41 -0.1(5) . . . . ?
C29 C37 C42 C41 -179.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.080


