Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_cs239
_database_code_CSD                  187005

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Constable, Edwin'
'Housecroft, Catherine E.'
'Kariuki, Benson M.'
'Smith, Christopher B.'

_publ_contact_author_name     	'Prof Edwin Constable'  
_publ_contact_author_address 
;
School of Chemical Sciences
University of Birmingham
Edgbaston
Birmingham
B15 2TT
UNITED KINGDOM
;

_publ_contact_author_email       'E.C.CONSTABLE@BHAM.AC.UK'

_publ_section_title		
;
Formation of a [1+1] metallomacrocycle from a heterotritopic ligand
containing two terpy and one bipy metal-binding domains
;

_publ_section_references
;
PLATON- (a) Spek, A. L. (1990) Acta Cryst. A46, C34. 
(b) Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, 
Utrecht University, Utrecht, The Netherlands. 

SHELXTL, program suite for structure solution and refinement, 
Bruker AXS, Inc. 5465 East Cheryl Parkway, Nadison, 
Wisconsin 53711-5373, USA

SMART, program for instrument control and data aquisition, 
Bruker AXS, Inc. 5465 East Cheryl Parkway, Madison, 
Wisconsin 53711-5373, USA

SAINTPLUS, program suite for data processing, 
Bruker AXS, Inc. 5465 East Cheryl Parkway, Nadison, 
Wisconsin 53711-5373, USA
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C64 H58 Fe N8 O8, C3 H6 O, 2(P F6) '
_chemical_formula_sum
'C67 H64 F12 Fe N8 O9 P2'
_chemical_formula_weight          1471.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0181   0.0091
'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'
'Fe'  'Fe'  -1.1336   3.1974
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0311   0.0180
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.2955   0.4335
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F'  'F'   0.0727   0.0534
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0492   0.0322
'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

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                    9.4845(5)
_cell_length_b                    20.2873(12)
_cell_length_c                    33.9574(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.440(3)
_cell_angle_gamma                 90.00
_cell_volume                      6522.1(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     2216
_cell_measurement_theta_min       2.54
_cell_measurement_theta_max       63.33

_exptl_crystal_description        plate
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.498
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3032
_exptl_absorpt_coefficient_mu     3.184
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.68587
_exptl_absorpt_correction_T_max   1.0
_exptl_absorpt_process_details    'SADABS in SaintPlus'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       223(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker Smart 6000 CCD'
_diffrn_measurement_method        'CCD scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             12903
_diffrn_reflns_av_R_equivalents   0.0890
_diffrn_reflns_av_sigmaI/netI     0.2597
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        37
_diffrn_reflns_theta_min          2.54
_diffrn_reflns_theta_max          63.33
_reflns_number_total              7257
_reflns_number_gt                 2216
_reflns_threshold_expression      >2sigma(I)


_computing_data_collection        SMART
_computing_cell_refinement        SAINTPLUS
_computing_data_reduction         SAINTPLUS
_computing_structure_solution     SHELXTL
_computing_structure_refinement   SHELXTL
_computing_molecular_graphics     PLATON
_computing_publication_material   PLATON

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00171(17)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          7257
_refine_ls_number_parameters      733
_refine_ls_number_restraints      1243
_refine_ls_R_factor_all           0.2825
_refine_ls_R_factor_gt            0.1027
_refine_ls_wR_factor_ref          0.3428
_refine_ls_wR_factor_gt           0.2330
_refine_ls_goodness_of_fit_ref    0.940
_refine_ls_restrained_S_all       0.877
_refine_ls_shift/su_max           0.010
_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 0.49193(15) 0.28817(8) 0.06596(5) 0.0717(9) Uani 1 1 d U . .
C1 C 0.77925(15) 0.25582(8) 0.03357(5) 0.083(5) Uani 1 1 d RU . .
H1 H 0.7582 0.2850 0.0125 0.099 Uiso 1 1 calc R . .
C2 C 0.91077(15) 0.22550(8) 0.03746(5) 0.090(5) Uani 1 1 d RU . .
H2 H 0.9786 0.2342 0.0191 0.109 Uiso 1 1 calc R . .
C3 C 0.94197(15) 0.18231(8) 0.06854(5) 0.097(5) Uani 1 1 d RU . .
H3 H 1.0309 0.1618 0.0712 0.116 Uiso 1 1 calc R . .
C4 C 0.84164(15) 0.16945(8) 0.09574(5) 0.080(5) Uani 1 1 d RU . .
H4 H 0.8627 0.1402 0.1168 0.096 Uiso 1 1 calc R . .
C5 C 0.71012(15) 0.19977(8) 0.09186(5) 0.070(4) Uani 1 1 d RU . .
N1 N 0.67893(15) 0.24296(8) 0.06077(5) 0.063(3) Uani 1 1 d RU . .
C6 C 0.59767(15) 0.19483(8) 0.11816(5) 0.076(4) Uani 1 1 d RU . .
C7 C 0.59663(15) 0.14962(8) 0.14889(5) 0.078(5) Uani 1 1 d RU . .
H7 H 0.6726 0.1203 0.1534 0.094 Uiso 1 1 calc R . .
C8 C 0.48322(15) 0.14777(8) 0.17297(5) 0.082(5) Uani 1 1 d RDU . .
C9 C 0.37085(15) 0.19113(8) 0.16630(5) 0.094(5) Uani 1 1 d RU . .
H9 H 0.2942 0.1899 0.1826 0.113 Uiso 1 1 calc R . .
C10 C 0.37189(15) 0.23635(8) 0.13556(5) 0.075(5) Uani 1 1 d RU . .
N2 N 0.48530(15) 0.23819(8) 0.11149(5) 0.061(3) Uani 1 1 d RU . .
C11 C 0.27453(15) 0.28567(8) 0.12009(5) 0.076(5) Uani 1 1 d RU . .
C12 C 0.14776(15) 0.29932(8) 0.13694(5) 0.086(5) Uani 1 1 d RU . .
H12 H 0.1242 0.2770 0.1599 0.103 Uiso 1 1 calc R . .
C13 C 0.05582(15) 0.34595(8) 0.11983(5) 0.083(5) Uani 1 1 d RU . .
H13 H -0.0299 0.3552 0.1312 0.099 Uiso 1 1 calc R . .
C14 C 0.09065(15) 0.37893(8) 0.08587(5) 0.091(5) Uani 1 1 d RU . .
H14 H 0.0285 0.4105 0.0743 0.109 Uiso 1 1 calc R . .
C15 C 0.21742(15) 0.36529(8) 0.06903(5) 0.083(5) Uani 1 1 d RU . .
H15 H 0.2410 0.3876 0.0461 0.099 Uiso 1 1 calc R . .
N3 N 0.30936(15) 0.31866(8) 0.08614(5) 0.071(4) Uani 1 1 d RU . .
C16 C 0.64201(15) 0.37912(8) 0.12512(5) 0.085(5) Uani 1 1 d RU . .
H16 H 0.6187 0.3490 0.1447 0.102 Uiso 1 1 calc R . .
C17 C 0.72083(15) 0.43499(8) 0.13528(5) 0.088(5) Uani 1 1 d RU . .
H17 H 0.7508 0.4427 0.1618 0.106 Uiso 1 1 calc R . .
C18 C 0.75531(15) 0.47952(8) 0.10627(5) 0.086(5) Uani 1 1 d RU . .
H18 H 0.8086 0.5173 0.1131 0.103 Uiso 1 1 calc R . .
C19 C 0.71096(15) 0.46817(8) 0.06710(5) 0.075(4) Uani 1 1 d RU . .
H19 H 0.7343 0.4983 0.0475 0.090 Uiso 1 1 calc R . .
C20 C 0.63213(15) 0.41230(8) 0.05694(5) 0.070(4) Uani 1 1 d RU . .
N4 N 0.59765(15) 0.36777(8) 0.08595(5) 0.067(4) Uani 1 1 d RU . .
C21 C 0.57806(15) 0.39704(8) 0.01663(5) 0.078(5) Uani 1 1 d RU . .
C22 C 0.59631(15) 0.42735(8) -0.01942(5) 0.084(5) Uani 1 1 d RU . .
H22 H 0.6507 0.4660 -0.0205 0.100 Uiso 1 1 calc R . .
C23 C 0.53416(15) 0.40053(8) -0.05391(5) 0.084(5) Uani 1 1 d RDU . .
C24 C 0.45376(15) 0.34341(8) -0.05235(5) 0.083(5) Uani 1 1 d RU . .
H24 H 0.4117 0.3253 -0.0757 0.100 Uiso 1 1 calc R . .
C25 C 0.43552(15) 0.31310(8) -0.01629(5) 0.064(4) Uani 1 1 d RU . .
N5 N 0.49767(15) 0.33992(8) 0.01819(5) 0.066(3) Uani 1 1 d RU . .
C26 C 0.36399(15) 0.24843(8) -0.00716(5) 0.069(4) Uani 1 1 d RU . .
C27 C 0.28414(15) 0.21339(8) -0.03573(5) 0.079(5) Uani 1 1 d RU . .
H27 H 0.2708 0.2303 -0.0615 0.095 Uiso 1 1 calc R . .
C28 C 0.22400(15) 0.15340(8) -0.02625(5) 0.092(5) Uani 1 1 d RU . .
H28 H 0.1700 0.1297 -0.0456 0.111 Uiso 1 1 calc R . .
C29 C 0.24372(15) 0.12846(8) 0.01181(5) 0.086(5) Uani 1 1 d RU . .
H29 H 0.2030 0.0879 0.0182 0.103 Uiso 1 1 calc R . .
C30 C 0.32357(15) 0.16351(8) 0.04038(5) 0.082(5) Uani 1 1 d RU . .
H30 H 0.3369 0.1466 0.0661 0.098 Uiso 1 1 calc R . .
N6 N 0.38371(15) 0.22349(8) 0.03089(5) 0.080(4) Uani 1 1 d RU . .
C31 C 0.5700(13) 0.0619(7) 0.2146(4) 0.095(5) Uani 1 1 d DU . .
H31A H 0.6579 0.0858 0.2212 0.114 Uiso 1 1 calc R . .
H31B H 0.5856 0.0320 0.1926 0.114 Uiso 1 1 calc R . .
C32 C 0.5266(14) 0.0224(7) 0.2505(4) 0.100(5) Uani 1 1 d DU . .
H32A H 0.6068 -0.0033 0.2616 0.120 Uiso 1 1 calc R . .
H32B H 0.4955 0.0524 0.2709 0.120 Uiso 1 1 calc R . .
C33 C 0.3737(15) -0.0556(7) 0.2716(4) 0.093(5) Uani 1 1 d DU . .
H33A H 0.3185 -0.0273 0.2883 0.112 Uiso 1 1 calc R . .
H33B H 0.4575 -0.0712 0.2872 0.112 Uiso 1 1 calc R . .
C34 C 0.2848(12) -0.1139(7) 0.2560(4) 0.103(5) Uani 1 1 d DU . .
H34A H 0.3320 -0.1355 0.2346 0.124 Uiso 1 1 calc R . .
H34B H 0.2746 -0.1461 0.2771 0.124 Uiso 1 1 calc R . .
C35 C 0.0681(11) -0.1474(6) 0.2295(4) 0.106(6) Uani 1 1 d DU . .
H35A H 0.0645 -0.1784 0.2516 0.127 Uiso 1 1 calc R . .
H35B H 0.1136 -0.1697 0.2080 0.127 Uiso 1 1 calc R . .
C36 C -0.0817(6) -0.1274(3) 0.2155(2) 0.106(6) Uani 1 1 d DU . .
H36A H -0.1405 -0.1666 0.2104 0.127 Uiso 1 1 calc R . .
H36B H -0.1246 -0.1006 0.2356 0.127 Uiso 1 1 calc R . .
C37 C -0.1879(6) -0.0766(3) 0.1562(2) 0.093(5) Uani 1 1 d RDU . .
C38 C -0.3179(6) -0.1025(3) 0.1651(2) 0.099(5) Uani 1 1 d RU . .
H38 H -0.3255 -0.1277 0.1881 0.119 Uiso 1 1 calc R . .
C39 C -0.4366(6) -0.0913(3) 0.1400(2) 0.111(6) Uani 1 1 d RU . .
H39 H -0.5244 -0.1089 0.1460 0.133 Uiso 1 1 calc R . .
C40 C -0.4253(6) -0.0542(3) 0.1059(2) 0.108(6) Uani 1 1 d RU . .
H40 H -0.5056 -0.0466 0.0889 0.129 Uiso 1 1 calc R . .
C41 C -0.2954(6) -0.0282(3) 0.0970(2) 0.085(5) Uani 1 1 d RU . .
C42 C -0.1767(6) -0.0395(3) 0.1221(2) 0.090(5) Uani 1 1 d RU . .
H42 H -0.0889 -0.0219 0.1160 0.109 Uiso 1 1 calc R . .
C43 C -0.2718(16) 0.0121(7) 0.0616(5) 0.078(5) Uani 1 1 d U . .
C44 C -0.1442(15) 0.0175(7) 0.0437(5) 0.077(5) Uani 1 1 d U . .
H44 H -0.0636 -0.0045 0.0545 0.092 Uiso 1 1 calc R . .
C45 C -0.1360(15) 0.0549(8) 0.0105(5) 0.079(5) Uani 1 1 d U . .
H45 H -0.0489 0.0595 -0.0011 0.095 Uiso 1 1 calc R . .
C46 C -0.2507(18) 0.0852(7) -0.0058(5) 0.082(5) Uani 1 1 d U . .
N7 N -0.3761(13) 0.0817(6) 0.0100(4) 0.097(5) Uani 1 1 d U . .
C47 C -0.3868(5) 0.0442(2) 0.04430(16) 0.100(5) Uani 1 1 d U . .
H47 H -0.4744 0.0411 0.0557 0.119 Uiso 1 1 calc R . .
C48 C -0.2409(5) 0.1282(2) -0.04051(16) 0.076(5) Uani 1 1 d RU . .
C49 C -0.3541(5) 0.1674(2) -0.05390(16) 0.096(5) Uani 1 1 d RU . .
H49 H -0.4383 0.1670 -0.0406 0.115 Uiso 1 1 calc R . .
C50 C -0.3428(5) 0.2071(2) -0.08691(16) 0.102(6) Uani 1 1 d RU . .
H50 H -0.4193 0.2336 -0.0960 0.123 Uiso 1 1 calc R . .
C51 C -0.2183(5) 0.2077(2) -0.10653(16) 0.084(5) Uani 1 1 d RU . .
C52 C -0.1051(5) 0.1685(2) -0.09314(16) 0.087(5) Uani 1 1 d RU . .
H52 H -0.0210 0.1689 -0.1064 0.104 Uiso 1 1 calc R . .
N8 N -0.1164(5) 0.1288(2) -0.06013(16) 0.086(4) Uani 1 1 d RU . .
C53 C -0.2031(5) 0.2473(2) -0.14211(16) 0.085(5) Uani 1 1 d RU . .
C54 C -0.3130(5) 0.2541(2) -0.17079(16) 0.100(6) Uani 1 1 d RU . .
H54 H -0.4017 0.2355 -0.1668 0.120 Uiso 1 1 calc R . .
C55 C -0.2917(5) 0.2885(2) -0.20533(16) 0.098(6) Uani 1 1 d RU . .
H55 H -0.3660 0.2931 -0.2247 0.118 Uiso 1 1 calc R . .
C56 C -0.1604(5) 0.3161(2) -0.21120(16) 0.093(5) Uani 1 1 d RU . .
H56 H -0.1460 0.3393 -0.2346 0.111 Uiso 1 1 calc R . .
C57 C -0.0505(5) 0.3093(2) -0.18253(16) 0.093(5) Uani 1 1 d RDU . .
C58 C -0.0718(5) 0.2749(2) -0.14798(16) 0.091(5) Uani 1 1 d RU . .
H58 H 0.0025 0.2703 -0.1286 0.109 Uiso 1 1 calc R . .
C59 C 0.1869(12) 0.3363(8) -0.1651(4) 0.099(5) Uani 1 1 d DU . .
H59A H 0.2059 0.2906 -0.1572 0.118 Uiso 1 1 calc R . .
H59B H 0.1655 0.3615 -0.1416 0.118 Uiso 1 1 calc R . .
C60 C 0.3160(14) 0.3658(7) -0.1838(5) 0.113(6) Uani 1 1 d DU . .
H60A H 0.4007 0.3591 -0.1663 0.135 Uiso 1 1 calc R . .
H60B H 0.3303 0.3439 -0.2090 0.135 Uiso 1 1 calc R . .
C61 C 0.3958(14) 0.4619(9) -0.2152(4) 0.122(6) Uani 1 1 d DU . .
H61A H 0.3728 0.5083 -0.2204 0.147 Uiso 1 1 calc R . .
H61B H 0.3886 0.4387 -0.2406 0.147 Uiso 1 1 calc R . .
C62 C 0.5482(15) 0.4574(8) -0.1981(4) 0.112(6) Uani 1 1 d DU . .
H62A H 0.5766 0.4111 -0.1952 0.134 Uiso 1 1 calc R . .
H62B H 0.6118 0.4791 -0.2157 0.134 Uiso 1 1 calc R . .
C63 C 0.6806(14) 0.4712(8) -0.1371(4) 0.105(6) Uani 1 1 d DU . .
H63A H 0.7570 0.5022 -0.1420 0.127 Uiso 1 1 calc R . .
H63B H 0.7113 0.4269 -0.1442 0.127 Uiso 1 1 calc R . .
C64 C 0.6484(14) 0.4733(7) -0.0936(4) 0.102(6) Uani 1 1 d DU . .
H64A H 0.7338 0.4660 -0.0764 0.123 Uiso 1 1 calc R . .
H64B H 0.6055 0.5154 -0.0867 0.123 Uiso 1 1 calc R . .
O1 O 0.4587(9) 0.1074(5) 0.2036(2) 0.092(3) Uani 1 1 d DU . .
O2 O 0.4138(11) -0.0204(5) 0.2375(3) 0.096(3) Uani 1 1 d DU . .
O3 O 0.1491(10) -0.0912(5) 0.2418(3) 0.094(3) Uani 1 1 d DU . .
O4 O -0.0701(8) -0.0900(5) 0.1798(3) 0.106(4) Uani 1 1 d DU . .
O5 O 0.0706(9) 0.3390(5) -0.1935(3) 0.104(4) Uani 1 1 d DU . .
O6 O 0.2933(11) 0.4347(6) -0.1902(3) 0.107(4) Uani 1 1 d DU . .
O7 O 0.5561(11) 0.4888(5) -0.1607(3) 0.107(4) Uani 1 1 d DU . .
O8 O 0.5505(10) 0.4198(5) -0.0909(2) 0.096(4) Uani 1 1 d DU . .
P1 P 0.8371(5) 0.2686(3) 0.21636(18) 0.0984(17) Uani 1 1 d U . .
F1 F 0.6719(8) 0.2689(5) 0.2158(3) 0.137(4) Uani 1 1 d U . .
F2 F 0.8302(8) 0.2662(4) 0.1691(3) 0.105(3) Uani 1 1 d U . .
F3 F 0.8323(11) 0.3483(5) 0.2152(3) 0.158(4) Uani 1 1 d U . .
F4 F 0.8381(10) 0.1880(5) 0.2172(3) 0.140(4) Uani 1 1 d U . .
F5 F 0.8478(9) 0.2714(4) 0.2630(3) 0.116(3) Uani 1 1 d U . .
F6 F 1.0022(9) 0.2682(5) 0.2166(3) 0.137(4) Uani 1 1 d U . .
P2 P 0.9860(5) 0.6146(3) 0.03940(18) 0.1021(18) Uani 1 1 d U . .
F7 F 1.0262(9) 0.5463(6) 0.0572(4) 0.191(6) Uani 1 1 d U . .
F8 F 0.8484(8) 0.5838(5) 0.0179(3) 0.127(4) Uani 1 1 d U . .
F9 F 1.0740(9) 0.5992(6) 0.0025(3) 0.148(4) Uani 1 1 d U . .
F10 F 0.9420(10) 0.6807(6) 0.0181(4) 0.194(6) Uani 1 1 d U . .
F11 F 0.8937(11) 0.6327(8) 0.0744(3) 0.203(6) Uani 1 1 d U . .
F12 F 1.1225(9) 0.6459(5) 0.0603(3) 0.140(4) Uani 1 1 d U . .
C65 C 0.2346(16) -0.0148(8) 0.1458(5) 0.137(7) Uani 1 1 d DU . .
H65A H 0.1724 -0.0512 0.1513 0.165 Uiso 1 1 calc R . .
H65B H 0.3167 -0.0158 0.1642 0.165 Uiso 1 1 calc R . .
H65C H 0.2646 -0.0188 0.1191 0.165 Uiso 1 1 calc R . .
C66 C 0.1554(17) 0.0508(8) 0.1501(5) 0.127(8) Uani 1 1 d DU . .
C67 C 0.0982(19) 0.0652(11) 0.1904(5) 0.176(10) Uani 1 1 d DU . .
H67A H 0.1100 0.1117 0.1965 0.211 Uiso 1 1 calc R . .
H67B H 0.1497 0.0392 0.2105 0.211 Uiso 1 1 calc R . .
H67C H -0.0013 0.0540 0.1898 0.211 Uiso 1 1 calc R . .
O9 O 0.1450(16) 0.0836(8) 0.1201(5) 0.188(7) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0460(15) 0.085(2) 0.084(2) -0.0023(15) 0.0009(12) 0.0000(12)
C1 0.072(11) 0.091(12) 0.089(12) -0.010(9) 0.024(9) -0.003(9)
C2 0.066(10) 0.091(13) 0.114(13) -0.008(10) 0.006(10) -0.001(9)
C3 0.045(9) 0.138(14) 0.110(14) -0.017(11) 0.027(9) -0.010(9)
C4 0.057(10) 0.081(11) 0.100(12) 0.003(9) -0.008(8) 0.025(8)
C5 0.036(8) 0.109(12) 0.067(11) -0.021(8) 0.020(8) -0.004(8)
N1 0.057(7) 0.074(9) 0.056(9) -0.016(6) -0.020(6) 0.015(6)
C6 0.073(10) 0.080(11) 0.072(11) 0.007(8) -0.006(8) -0.004(8)
C7 0.037(8) 0.092(12) 0.106(13) -0.031(9) 0.010(8) -0.003(8)
C8 0.070(10) 0.091(12) 0.082(13) 0.000(9) -0.025(9) 0.013(9)
C9 0.065(10) 0.130(15) 0.087(13) -0.007(10) -0.006(9) -0.012(9)
C10 0.037(8) 0.109(12) 0.078(12) -0.009(9) 0.005(8) 0.006(8)
N2 0.055(7) 0.069(8) 0.057(8) 0.024(6) -0.013(6) -0.002(6)
C11 0.062(9) 0.103(12) 0.064(11) -0.009(9) 0.000(9) 0.003(8)
C12 0.052(9) 0.117(13) 0.087(12) 0.014(9) -0.008(8) -0.004(9)
C13 0.052(9) 0.124(14) 0.072(12) 0.003(10) 0.011(8) 0.002(8)
C14 0.034(8) 0.137(14) 0.103(13) -0.024(10) 0.011(9) 0.008(9)
C15 0.062(9) 0.094(12) 0.090(12) 0.000(9) -0.018(8) -0.010(8)
N3 0.044(7) 0.113(10) 0.056(9) -0.024(7) 0.007(6) 0.003(6)
C16 0.044(8) 0.126(13) 0.083(11) -0.014(10) -0.018(8) 0.016(8)
C17 0.065(10) 0.104(14) 0.092(13) -0.019(10) -0.017(9) 0.007(9)
C18 0.075(10) 0.098(13) 0.083(13) -0.032(10) -0.020(9) 0.002(9)
C19 0.052(9) 0.074(11) 0.100(12) -0.019(9) 0.014(8) 0.000(7)
C20 0.061(9) 0.072(11) 0.078(12) -0.005(9) 0.001(8) 0.013(8)
N4 0.027(6) 0.066(8) 0.109(11) -0.001(7) 0.005(6) -0.005(5)
C21 0.038(8) 0.098(12) 0.098(13) -0.011(10) 0.010(8) -0.025(7)
C22 0.072(10) 0.108(13) 0.072(12) 0.009(10) 0.014(9) 0.009(9)
C23 0.044(9) 0.089(12) 0.119(14) -0.035(11) 0.008(10) 0.002(8)
C24 0.076(10) 0.121(14) 0.053(11) -0.006(10) 0.008(8) 0.049(9)
C25 0.021(7) 0.076(11) 0.094(12) -0.025(9) 0.004(7) -0.005(6)
N5 0.047(7) 0.090(9) 0.059(9) 0.011(7) 0.001(6) 0.022(6)
C26 0.038(8) 0.087(11) 0.084(12) -0.017(9) 0.006(8) 0.001(7)
C27 0.041(9) 0.096(13) 0.099(12) -0.028(10) 0.002(8) -0.001(8)
C28 0.067(10) 0.104(14) 0.102(13) -0.012(11) -0.019(9) 0.006(9)
C29 0.041(8) 0.101(12) 0.115(14) -0.007(10) -0.006(9) -0.022(8)
C30 0.047(9) 0.082(12) 0.119(13) 0.011(10) 0.022(8) -0.016(8)
N6 0.037(7) 0.115(11) 0.085(10) -0.010(8) -0.007(6) 0.014(7)
C31 0.064(10) 0.122(14) 0.096(13) 0.034(10) -0.022(9) 0.006(9)
C32 0.071(10) 0.149(15) 0.077(13) 0.018(11) -0.014(9) 0.005(10)
C33 0.092(11) 0.123(14) 0.063(12) 0.005(11) -0.013(9) 0.015(10)
C34 0.084(11) 0.126(14) 0.098(13) 0.026(11) -0.016(10) 0.002(10)
C35 0.084(11) 0.136(15) 0.096(13) -0.011(11) -0.012(10) 0.010(11)
C36 0.100(12) 0.127(14) 0.088(13) 0.023(11) -0.012(10) -0.010(10)
C37 0.054(10) 0.118(13) 0.108(13) -0.011(10) 0.015(10) -0.004(9)
C38 0.084(11) 0.116(13) 0.096(12) 0.017(10) -0.010(10) 0.012(10)
C39 0.084(11) 0.143(15) 0.107(14) 0.021(11) 0.020(10) -0.020(11)
C40 0.046(9) 0.144(15) 0.133(15) -0.002(12) 0.011(10) -0.011(10)
C41 0.072(10) 0.096(12) 0.087(13) -0.023(10) -0.001(10) 0.006(9)
C42 0.080(11) 0.125(14) 0.067(12) -0.007(10) 0.007(9) -0.005(10)
C43 0.049(9) 0.077(11) 0.107(13) -0.017(9) -0.017(9) -0.007(8)
C44 0.038(9) 0.083(12) 0.110(14) -0.008(10) 0.010(9) 0.002(8)
C45 0.050(10) 0.103(13) 0.085(13) 0.004(10) 0.017(9) 0.003(9)
C46 0.063(10) 0.078(11) 0.104(13) 0.000(9) -0.014(10) 0.008(9)
N7 0.046(8) 0.118(12) 0.126(12) 0.001(9) 0.001(8) 0.004(7)
C47 0.060(10) 0.132(15) 0.105(14) 0.002(11) 0.002(10) -0.009(10)
C48 0.052(9) 0.086(11) 0.086(12) -0.014(9) -0.028(8) 0.005(8)
C49 0.047(9) 0.131(14) 0.109(14) -0.005(11) 0.001(9) 0.009(9)
C50 0.061(10) 0.109(14) 0.137(15) -0.008(11) 0.002(10) 0.009(9)
C51 0.054(9) 0.111(12) 0.085(12) -0.002(9) -0.015(9) 0.001(9)
C52 0.051(9) 0.132(14) 0.077(12) 0.004(10) 0.004(9) -0.015(9)
N8 0.054(8) 0.114(11) 0.094(11) -0.008(8) 0.026(7) -0.005(7)
C53 0.075(10) 0.107(12) 0.073(12) -0.006(9) 0.000(9) 0.006(9)
C54 0.074(10) 0.118(13) 0.105(15) -0.016(11) -0.014(10) 0.000(10)
C55 0.067(10) 0.127(14) 0.098(13) -0.018(11) -0.009(10) 0.005(10)
C56 0.073(10) 0.097(12) 0.109(13) 0.013(10) 0.009(10) -0.008(9)
C57 0.057(10) 0.106(13) 0.111(14) -0.026(10) -0.022(10) -0.007(9)
C58 0.084(11) 0.099(13) 0.089(13) -0.018(10) -0.005(10) -0.002(9)
C59 0.054(10) 0.131(13) 0.112(13) -0.004(11) 0.013(10) -0.022(9)
C60 0.073(11) 0.137(16) 0.127(14) 0.006(13) 0.003(10) 0.008(11)
C61 0.083(12) 0.167(16) 0.119(14) 0.012(12) 0.029(12) -0.025(12)
C62 0.102(13) 0.146(15) 0.088(14) 0.000(12) 0.001(11) -0.019(11)
C63 0.084(11) 0.143(14) 0.091(13) -0.004(12) 0.010(11) -0.005(10)
C64 0.059(10) 0.121(14) 0.125(14) 0.000(12) -0.005(10) -0.028(9)
O1 0.086(7) 0.108(9) 0.081(8) 0.015(6) -0.006(6) -0.002(6)
O2 0.087(7) 0.118(9) 0.081(8) 0.007(7) -0.011(6) -0.001(6)
O3 0.083(7) 0.093(8) 0.104(8) 0.012(7) -0.020(6) 0.006(6)
O4 0.082(7) 0.128(10) 0.105(9) 0.023(7) -0.007(7) -0.003(6)
O5 0.073(7) 0.122(9) 0.116(9) 0.007(7) -0.013(7) -0.013(6)
O6 0.083(8) 0.125(10) 0.114(9) -0.009(8) 0.016(7) -0.001(7)
O7 0.102(8) 0.128(10) 0.089(9) -0.003(7) -0.010(7) -0.003(7)
O8 0.078(7) 0.134(10) 0.075(8) -0.009(7) 0.006(6) 0.003(6)
P1 0.061(4) 0.146(6) 0.088(5) -0.003(4) 0.005(3) -0.002(3)
F1 0.072(6) 0.190(11) 0.150(9) -0.047(8) 0.015(6) -0.009(6)
F2 0.096(6) 0.141(9) 0.077(7) -0.006(6) 0.002(5) -0.017(5)
F3 0.248(12) 0.053(7) 0.166(10) 0.007(7) -0.045(8) -0.009(7)
F4 0.201(10) 0.060(7) 0.157(10) 0.005(6) 0.006(7) 0.013(7)
F5 0.128(8) 0.132(9) 0.089(8) -0.011(6) 0.026(6) 0.003(6)
F6 0.076(7) 0.212(12) 0.123(8) 0.004(7) 0.007(6) -0.007(6)
P2 0.067(4) 0.134(6) 0.106(5) 0.003(4) 0.005(4) 0.003(3)
F7 0.110(8) 0.145(11) 0.308(15) 0.106(10) -0.078(9) -0.008(7)
F8 0.078(6) 0.156(10) 0.145(9) 0.044(7) -0.014(6) -0.015(6)
F9 0.090(7) 0.214(12) 0.144(9) -0.040(9) 0.047(7) -0.004(7)
F10 0.129(9) 0.154(12) 0.300(16) 0.098(11) 0.017(9) 0.018(8)
F11 0.142(10) 0.348(19) 0.123(10) -0.059(11) 0.055(8) -0.012(10)
F12 0.110(7) 0.145(10) 0.161(9) -0.032(7) -0.012(7) -0.024(6)
C65 0.088(12) 0.110(17) 0.21(2) -0.006(15) -0.016(12) 0.005(11)
C66 0.072(13) 0.118(19) 0.19(2) 0.003(18) -0.016(16) -0.020(12)
C67 0.149(18) 0.27(3) 0.111(17) -0.013(18) 0.059(14) -0.083(17)
O9 0.178(13) 0.192(17) 0.186(15) 0.064(12) -0.059(11) -0.041(11)

_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 1.8533 . ?
Fe1 N5 1.9355 . ?
Fe1 N4 1.9981 . ?
Fe1 N3 1.9982 . ?
Fe1 N6 2.0115 . ?
Fe1 N1 2.0138 . ?
C1 N1 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
C5 C6 1.4351 . ?
C6 C7 1.3900 . ?
C6 N2 1.3900 . ?
C7 C8 1.3900 . ?
C8 O1 1.356(7) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 N2 1.3900 . ?
C10 C11 1.4394 . ?
C11 C12 1.3900 . ?
C11 N3 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 N3 1.3900 . ?
C16 C17 1.3900 . ?
C16 N4 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 N4 1.3900 . ?
C20 C21 1.4658 . ?
C21 C22 1.3900 . ?
C21 N5 1.3900 . ?
C22 C23 1.3900 . ?
C23 O8 1.335(7) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 N5 1.3900 . ?
C25 C26 1.5174 . ?
C26 C27 1.3900 . ?
C26 N6 1.3901 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 N6 1.3900 . ?
C31 O1 1.435(8) . ?
C31 C32 1.534(8) . ?
C32 O2 1.428(8) . ?
C33 O2 1.433(8) . ?
C33 C34 1.528(9) . ?
C34 O3 1.423(8) . ?
C35 O3 1.423(8) . ?
C35 C36 1.526(8) . ?
C36 O4 1.440(7) . ?
C37 O4 1.365(7) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 C43 1.482(16) . ?
C43 C47 1.372(14) . ?
C43 C44 1.390(18) . ?
C44 C45 1.366(17) . ?
C45 C46 1.339(17) . ?
C46 N7 1.335(17) . ?
C46 C48 1.474(16) . ?
N7 C47 1.400(14) . ?
C48 C49 1.3900 . ?
C48 N8 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 C53 1.4659 . ?
C52 N8 1.3900 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 O5 1.369(7) . ?
C57 C58 1.3900 . ?
C59 O5 1.422(8) . ?
C59 C60 1.535(9) . ?
C60 O6 1.428(9) . ?
C61 O6 1.441(8) . ?
C61 C62 1.528(9) . ?
C62 O7 1.418(8) . ?
C63 O7 1.431(8) . ?
C63 C64 1.530(8) . ?
C64 O8 1.434(8) . ?
P1 F6 1.565(9) . ?
P1 F1 1.566(9) . ?
P1 F5 1.580(10) . ?
P1 F2 1.604(9) . ?
P1 F3 1.618(10) . ?
P1 F4 1.637(10) . ?
P2 F7 1.551(11) . ?
P2 F11 1.562(11) . ?
P2 F10 1.568(11) . ?
P2 F12 1.571(9) . ?
P2 F9 1.578(10) . ?
P2 F8 1.586(9) . ?
C65 C66 1.540(9) . ?
C66 O9 1.217(9) . ?
C66 C67 1.530(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N5 179.5 . . ?
N2 Fe1 N4 101.5 . . ?
N5 Fe1 N4 78.9 . . ?
N2 Fe1 N3 79.0 . . ?
N5 Fe1 N3 100.8 . . ?
N4 Fe1 N3 93.5 . . ?
N2 Fe1 N6 95.5 . . ?
N5 Fe1 N6 84.1 . . ?
N4 Fe1 N6 163.0 . . ?
N3 Fe1 N6 89.0 . . ?
N2 Fe1 N1 84.1 . . ?
N5 Fe1 N1 96.0 . . ?
N4 Fe1 N1 88.3 . . ?
N3 Fe1 N1 163.1 . . ?
N6 Fe1 N1 94.1 . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 127.3 . . ?
N1 C5 C6 112.6 . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Fe1 127.9 . . ?
C5 N1 Fe1 111.7 . . ?
C7 C6 N2 120.0 . . ?
C7 C6 C5 123.5 . . ?
N2 C6 C5 116.5 . . ?
C6 C7 C8 120.0 . . ?
O1 C8 C7 130.0(4) . . ?
O1 C8 C9 110.0(4) . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
N2 C10 C9 120.0 . . ?
N2 C10 C11 105.6 . . ?
C9 C10 C11 134.4 . . ?
C10 N2 C6 120.0 . . ?
C10 N2 Fe1 124.9 . . ?
C6 N2 Fe1 114.7 . . ?
C12 C11 N3 120.0 . . ?
C12 C11 C10 122.7 . . ?
N3 C11 C10 117.3 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 N3 120.0 . . ?
C15 N3 C11 120.0 . . ?
C15 N3 Fe1 127.0 . . ?
C11 N3 Fe1 112.9 . . ?
C17 C16 N4 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C20 C19 C18 120.0 . . ?
N4 C20 C19 120.0 . . ?
N4 C20 C21 116.1 . . ?
C19 C20 C21 123.8 . . ?
C20 N4 C16 120.0 . . ?
C20 N4 Fe1 114.8 . . ?
C16 N4 Fe1 125.2 . . ?
C22 C21 N5 120.0 . . ?
C22 C21 C20 132.4 . . ?
N5 C21 C20 107.6 . . ?
C21 C22 C23 120.0 . . ?
O8 C23 C24 112.1(5) . . ?
O8 C23 C22 127.7(5) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
N5 C25 C24 120.0 . . ?
N5 C25 C26 109.8 . . ?
C24 C25 C26 130.0 . . ?
C25 N5 C21 120.0 . . ?
C25 N5 Fe1 117.5 . . ?
C21 N5 Fe1 121.8 . . ?
C27 C26 N6 120.0 . . ?
C27 C26 C25 122.1 . . ?
N6 C26 C25 117.9 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 N6 120.0 . . ?
C30 N6 C26 120.0 . . ?
C30 N6 Fe1 129.5 . . ?
C26 N6 Fe1 110.4 . . ?
O1 C31 C32 108.3(11) . . ?
O2 C32 C31 107.7(12) . . ?
O2 C33 C34 105.7(12) . . ?
O3 C34 C33 109.7(11) . . ?
O3 C35 C36 110.7(9) . . ?
O4 C36 C35 106.6(8) . . ?
O4 C37 C38 120.1(4) . . ?
O4 C37 C42 119.8(4) . . ?
C38 C37 C42 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 C43 124.4(6) . . ?
C42 C41 C43 115.6(6) . . ?
C37 C42 C41 120.0 . . ?
C47 C43 C44 117.8(14) . . ?
C47 C43 C41 117.0(12) . . ?
C44 C43 C41 125.1(13) . . ?
C45 C44 C43 119.9(15) . . ?
C46 C45 C44 120.7(16) . . ?
N7 C46 C45 122.1(16) . . ?
N7 C46 C48 116.9(13) . . ?
C45 C46 C48 120.8(16) . . ?
C46 N7 C47 118.3(11) . . ?
C43 C47 N7 121.2(10) . . ?
C49 C48 N8 120.0 . . ?
C49 C48 C46 121.0(7) . . ?
N8 C48 C46 118.9(7) . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C53 121.9 . . ?
C52 C51 C53 118.1 . . ?
N8 C52 C51 120.0 . . ?
C52 N8 C48 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C51 121.7 . . ?
C58 C53 C51 118.2 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
O5 C57 C58 128.2(5) . . ?
O5 C57 C56 111.8(5) . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C53 120.0 . . ?
O5 C59 C60 108.0(10) . . ?
O6 C60 C59 109.1(13) . . ?
O6 C61 C62 114.1(12) . . ?
O7 C62 C61 108.2(12) . . ?
O7 C63 C64 109.1(12) . . ?
O8 C64 C63 102.0(11) . . ?
C8 O1 C31 115.5(9) . . ?
C32 O2 C33 106.5(11) . . ?
C35 O3 C34 107.5(9) . . ?
C37 O4 C36 119.9(6) . . ?
C57 O5 C59 115.3(9) . . ?
C60 O6 C61 111.3(12) . . ?
C62 O7 C63 112.7(12) . . ?
C23 O8 C64 113.1(9) . . ?
F6 P1 F1 179.7(7) . . ?
F6 P1 F5 89.5(5) . . ?
F1 P1 F5 90.9(5) . . ?
F6 P1 F2 89.2(5) . . ?
F1 P1 F2 90.4(5) . . ?
F5 P1 F2 178.7(5) . . ?
F6 P1 F3 91.9(6) . . ?
F1 P1 F3 88.2(6) . . ?
F5 P1 F3 89.3(6) . . ?
F2 P1 F3 90.4(6) . . ?
F6 P1 F4 89.4(6) . . ?
F1 P1 F4 90.5(6) . . ?
F5 P1 F4 91.1(6) . . ?
F2 P1 F4 89.2(6) . . ?
F3 P1 F4 178.6(6) . . ?
F7 P2 F11 92.8(8) . . ?
F7 P2 F10 175.3(8) . . ?
F11 P2 F10 90.2(8) . . ?
F7 P2 F12 90.5(6) . . ?
F11 P2 F12 92.6(6) . . ?
F10 P2 F12 92.9(7) . . ?
F7 P2 F9 90.2(7) . . ?
F11 P2 F9 176.7(8) . . ?
F10 P2 F9 86.7(7) . . ?
F12 P2 F9 88.8(6) . . ?
F7 P2 F8 90.2(6) . . ?
F11 P2 F8 87.7(6) . . ?
F10 P2 F8 86.3(6) . . ?
F12 P2 F8 179.2(7) . . ?
F9 P2 F8 90.9(6) . . ?
O9 C66 C67 129.1(18) . . ?
O9 C66 C65 114.1(16) . . ?
C67 C66 C65 116.9(16) . . ?

_diffrn_measured_fraction_theta_max    0.683
_diffrn_reflns_theta_full              63.33
_diffrn_measured_fraction_theta_full   0.683
_refine_diff_density_max    0.442
_refine_diff_density_min   -0.420
_refine_diff_density_rms    0.091