# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_publ_contact_author_name        'Dr. Garry Hanan'

_publ_contact_author_address     
;
Departement de Chimie
Universite de Montreal
C.P. 6128, Succ. Centre-ville
Montreal, Quebec
Canada H3C 3J7

;

_publ_contact_author_phone       '+1 514 343 7056'
_publ_contact_author_fax         '+1 514 343 2468'
_publ_contact_author_email       garry.hanan@umontreal.ca

_publ_section_title              
;
Minimal structural reorganisation in the
electrochemical oxidation of a dinuclear, double helical Cu(I) complex
of a triazine-based pentadentate ligand.
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
G.Hanan
;
Departement de Chimie
Universite de Montreal
C.P. 6128, Succ. Centre-ville,
Montreal, Quebec
Canada H3C 3J7
;
E.Medlycott
;
Departement de Chimie
Universite de Montreal
C.P. 6128, Succ. Centre-ville,
Montreal, Quebec
Canada H3C 3J7
;

_publ_section_exptl_refinement   
;

All non-H atoms were refined by full-matrix least-squares
with anisotropic displacement parameters. The H atoms were
generated geometrically (C-H 0.93 to 0.98 and O-H 0.82\%A)
and were included in the refinement in the riding model approximation;
their temperature factors were set to 1.5 times those of the
equivalent isotropic temperature factors of the parent site (methyl)
and 1.2 times for others.
A final verification of possible voids was performed using the VOID routine
of the PLATON program (Spek, 2000).

;

_publ_section_references         
;

Bruker (1997). SHELXTL (1997). Release 5.10; The Complete Software Package
for Single Crystal Structure Determination. Bruker AXS Inc.,
Madison, USA.

Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal
Data. Bruker AXS Inc., Madison, USA.

Bruker (1999b). SMART Release 5.059; Bruker Molecular Analysis Research Tool,
Bruker AXS Inc., Madison, USA.

Bruker (2005). SAINT Release v7.23A. Integration Software for Single Crystal
Data. Bruker AXS Inc., Madison, USA.

Bruker (2005). APEX2 Release v2.0-2; Bruker Molecular Analysis Research Tool,
Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure
solution. University of G\"ottingen, Germany.

Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections.
Bruker AXS Inc., Madison, USA.

Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure
solution. University of G\"ottingen, Germany.

Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Spek, A. L. (2000). PLATON, 2000 version; Molecular Geometry Program,
University of Utrecht, Utrecht, Holland.

;

_publ_section_figure_captions    
;
Fig 1 Ortep view of the title compound.
Thermal ellipsoids are shown at 30% probability levels.
;

_publ_section_table_legends      
;
Table 1. Selected geometric parameters (\%A, \%) for the title compound.
;

_publ_section_acknowledgements   
;
We are grateful to the Natural Sciences and Engineering Research
Council of Canada and the Ministere de l'Education du Quebec
for financial support.
;

# Attachment 'Cu_I_-revised.cif'

data_Cu(I)
_database_code_depnum_ccdc_archive 'CCDC 642096'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H36 Br2 Cu2 N14, 2(F6 P)'
_chemical_formula_sum            'C58 H36 Br2 Cu2 F12 N14 P2'
_chemical_formula_weight         1505.85
_chemical_compound_source        'Synthesized by the authors. See text'

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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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/c
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   17.2216(15)
_cell_length_b                   27.920(2)
_cell_length_c                   13.7457(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.733(4)
_cell_angle_gamma                90.00
_cell_volume                     6532.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    8181
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      54.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    3.425
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.4000
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 2K
Charged-Coupled Device (CCD) Area Detector using the program SMART and
normal focus sealed tube source graphite monochromated Cu-K\a radiation.
The crystal-to-detector distance was 4.908 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 9.0 degree
scan in 30 frames over four different parts of the reciprocal space
(120 frames total). One complete sphere of data was collected, to
better than 0.8\%A resolution. Upon completion of the data collection,
the first 101 frames were recollected in order to improve the decay
correction analysis.

The crystal did not diffract at large angles and consequently data
could only be collected at smaller angles.
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_standards_number         343
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        -0.81
_diffrn_reflns_number            77402
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         54.91
_reflns_number_total             8070
_reflns_number_gt                4830
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'

_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.
Due to the poor data set, all P and F atoms were refined isotropically
in order to stabilise the refinement.
;

_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^)+(0.2300P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8070
_refine_ls_number_parameters     904
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.3300
_refine_ls_wR_factor_gt          0.3117
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27236(9) 0.53790(5) 0.12365(11) 0.0578(6) Uani 1 1 d . . .
N1 N 0.1540(6) 0.4739(3) 0.0972(7) 0.062(3) Uani 1 1 d . . .
N2 N 0.3155(5) 0.4681(3) 0.1226(5) 0.045(2) Uani 1 1 d . . .
N3 N 0.3925(5) 0.5500(3) 0.1187(6) 0.045(2) Uani 1 1 d . . .
N4 N 0.3520(4) 0.6378(2) 0.1971(6) 0.0389(19) Uani 1 1 d . . .
N5 N 0.3039(5) 0.6462(3) 0.3710(7) 0.052(2) Uani 1 1 d . . .
N6 N 0.5128(5) 0.5077(3) 0.1188(5) 0.0411(19) Uani 1 1 d . . .
N7 N 0.5105(5) 0.5931(3) 0.1067(6) 0.043(2) Uani 1 1 d . . .
C1 C 0.0784(7) 0.4785(5) 0.0978(10) 0.075(4) Uani 1 1 d . . .
H1 H 0.0552 0.5078 0.0757 0.090 Uiso 1 1 calc R . .
C2 C 0.0312(7) 0.4449(5) 0.1274(10) 0.075(4) Uani 1 1 d . . .
H2 H -0.0230 0.4503 0.1243 0.090 Uiso 1 1 calc R . .
C3 C 0.0645(9) 0.4028(6) 0.1618(13) 0.106(5) Uani 1 1 d . . .
H3 H 0.0342 0.3786 0.1850 0.127 Uiso 1 1 calc R . .
C4 C 0.1427(8) 0.3968(5) 0.1618(10) 0.079(4) Uani 1 1 d . . .
H4 H 0.1665 0.3679 0.1850 0.095 Uiso 1 1 calc R . .
C5 C 0.1873(6) 0.4316(4) 0.1292(8) 0.055(3) Uani 1 1 d . . .
C6 C 0.2727(6) 0.4262(3) 0.1290(7) 0.046(3) Uani 1 1 d . . .
C7 C 0.3096(7) 0.3838(3) 0.1354(8) 0.053(3) Uani 1 1 d . . .
H7 H 0.2803 0.3556 0.1391 0.063 Uiso 1 1 calc R . .
C8 C 0.3907(7) 0.3806(3) 0.1368(8) 0.053(3) Uani 1 1 d . . .
H8 H 0.4156 0.3506 0.1409 0.064 Uiso 1 1 calc R . .
C9 C 0.4337(6) 0.4218(3) 0.1322(7) 0.049(3) Uani 1 1 d . . .
H9 H 0.4885 0.4208 0.1341 0.058 Uiso 1 1 calc R . .
C10 C 0.3934(6) 0.4644(3) 0.1245(6) 0.036(2) Uani 1 1 d . . .
C11 C 0.4368(6) 0.5110(3) 0.1201(6) 0.039(2) Uani 1 1 d . . .
C12 C 0.5490(6) 0.5520(4) 0.1140(6) 0.044(3) Uani 1 1 d . . .
C13 C 0.4356(6) 0.5916(3) 0.1125(7) 0.042(2) Uani 1 1 d . . .
C14 C 0.3909(6) 0.6366(3) 0.1196(8) 0.045(3) Uani 1 1 d . . .
C15 C 0.3893(7) 0.6734(4) 0.0537(8) 0.057(3) Uani 1 1 d . . .
H15 H 0.4193 0.6718 0.0021 0.069 Uiso 1 1 calc R . .
C16 C 0.3431(8) 0.7127(4) 0.0639(10) 0.072(4) Uani 1 1 d . . .
H16 H 0.3393 0.7377 0.0179 0.086 Uiso 1 1 calc R . .
C17 C 0.3025(6) 0.7147(3) 0.1426(9) 0.058(3) Uani 1 1 d . . .
H17 H 0.2703 0.7412 0.1504 0.070 Uiso 1 1 calc R . .
C18 C 0.3090(5) 0.6775(3) 0.2106(7) 0.042(2) Uani 1 1 d . . .
C19 C 0.2734(6) 0.6777(3) 0.3015(8) 0.048(3) Uani 1 1 d . . .
C20 C 0.2111(7) 0.7085(4) 0.3159(10) 0.067(3) Uani 1 1 d . . .
H20 H 0.1901 0.7303 0.2669 0.080 Uiso 1 1 calc R . .
C21 C 0.1822(8) 0.7056(4) 0.4024(11) 0.072(4) Uani 1 1 d . . .
H21 H 0.1408 0.7257 0.4138 0.087 Uiso 1 1 calc R . .
C22 C 0.2135(9) 0.6736(5) 0.4730(10) 0.084(4) Uani 1 1 d . . .
H22 H 0.1936 0.6714 0.5328 0.101 Uiso 1 1 calc R . .
C23 C 0.2750(8) 0.6443(4) 0.4553(9) 0.067(3) Uani 1 1 d . . .
H23 H 0.2967 0.6225 0.5042 0.080 Uiso 1 1 calc R . .
C24 C 0.6351(6) 0.5516(4) 0.1202(7) 0.047(3) Uani 1 1 d . . .
C25 C 0.6792(7) 0.5097(4) 0.1305(8) 0.059(3) Uani 1 1 d . . .
H25 H 0.6536 0.4799 0.1290 0.071 Uiso 1 1 calc R . .
C26 C 0.7583(7) 0.5113(5) 0.1427(10) 0.074(4) Uani 1 1 d . . .
H26 H 0.7877 0.4828 0.1513 0.088 Uiso 1 1 calc R . .
C27 C 0.7966(7) 0.5556(5) 0.1426(9) 0.072(4) Uani 1 1 d . . .
C28 C 0.7553(7) 0.5969(4) 0.1317(9) 0.064(3) Uani 1 1 d . . .
H28 H 0.7816 0.6264 0.1315 0.076 Uiso 1 1 calc R . .
C29 C 0.6751(7) 0.5957(4) 0.1209(8) 0.055(3) Uani 1 1 d . . .
H29 H 0.6463 0.6245 0.1140 0.066 Uiso 1 1 calc R . .
Br1 Br 0.90774(8) 0.55699(6) 0.16202(14) 0.1031(7) Uani 1 1 d . . .
Cu2 Cu 0.38709(10) 0.60202(6) 0.32856(11) 0.0638(6) Uani 1 1 d . . .
N8 N 0.4928(6) 0.6647(3) 0.3484(7) 0.070(3) Uani 1 1 d . . .
N9 N 0.4934(5) 0.5681(3) 0.3585(6) 0.044(2) Uani 1 1 d . . .
N10 N 0.3540(5) 0.5256(3) 0.3474(6) 0.050(2) Uani 1 1 d . . .
N11 N 0.2123(4) 0.5575(3) 0.2342(6) 0.043(2) Uani 1 1 d . . .
N12 N 0.2022(5) 0.5902(3) 0.0528(6) 0.045(2) Uani 1 1 d . . .
N13 N 0.4142(6) 0.4509(3) 0.3833(6) 0.051(2) Uani 1 1 d . . .
N14 N 0.2748(6) 0.4581(3) 0.3677(6) 0.053(2) Uani 1 1 d . . .
C30 C 0.4878(9) 0.7107(5) 0.3337(11) 0.090(4) Uani 1 1 d . . .
H30 H 0.4406 0.7263 0.3408 0.108 Uiso 1 1 calc R . .
C31 C 0.5492(11) 0.7378(5) 0.3081(10) 0.089(4) Uani 1 1 d . . .
H31 H 0.5421 0.7706 0.2942 0.107 Uiso 1 1 calc R . .
C32 C 0.6180(11) 0.7172(5) 0.3032(11) 0.091(4) Uani 1 1 d . . .
H32 H 0.6608 0.7352 0.2886 0.109 Uiso 1 1 calc R . .
C33 C 0.6249(8) 0.6672(4) 0.3205(9) 0.076(4) Uani 1 1 d . . .
H33 H 0.6722 0.6512 0.3162 0.091 Uiso 1 1 calc R . .
C34 C 0.5610(8) 0.6426(5) 0.3436(8) 0.065(3) Uani 1 1 d . . .
C35 C 0.5647(7) 0.5898(4) 0.3587(6) 0.050(3) Uani 1 1 d . . .
C36 C 0.6350(7) 0.5646(4) 0.3705(8) 0.061(3) Uani 1 1 d . . .
H36 H 0.6831 0.5807 0.3714 0.073 Uiso 1 1 calc R . .
C37 C 0.6327(8) 0.5157(5) 0.3808(8) 0.063(3) Uani 1 1 d . . .
H37 H 0.6796 0.4980 0.3876 0.076 Uiso 1 1 calc R . .
C38 C 0.5635(7) 0.4929(5) 0.3813(7) 0.058(3) Uani 1 1 d . . .
H38 H 0.5618 0.4595 0.3894 0.069 Uiso 1 1 calc R . .
C39 C 0.4943(6) 0.5203(4) 0.3695(7) 0.048(3) Uani 1 1 d . . .
C40 C 0.4163(7) 0.4973(4) 0.3666(7) 0.050(3) Uani 1 1 d . . .
C41 C 0.3418(8) 0.4330(4) 0.3827(7) 0.056(3) Uani 1 1 d . . .
C42 C 0.2834(6) 0.5040(4) 0.3465(7) 0.048(3) Uani 1 1 d . . .
C43 C 0.2146(6) 0.5346(4) 0.3193(8) 0.047(3) Uani 1 1 d . . .
C44 C 0.1552(8) 0.5388(5) 0.3755(10) 0.081(4) Uani 1 1 d . . .
H44 H 0.1564 0.5201 0.4326 0.097 Uiso 1 1 calc R . .
C45 C 0.0956(7) 0.5693(6) 0.3490(11) 0.088(4) Uani 1 1 d . . .
H45 H 0.0562 0.5731 0.3889 0.105 Uiso 1 1 calc R . .
C46 C 0.0923(7) 0.5960(4) 0.2608(10) 0.069(3) Uani 1 1 d . . .
H46 H 0.0519 0.6182 0.2419 0.083 Uiso 1 1 calc R . .
C47 C 0.1508(6) 0.5882(4) 0.2027(8) 0.047(3) Uani 1 1 d . . .
C48 C 0.1516(6) 0.6086(3) 0.1075(8) 0.046(3) Uani 1 1 d . . .
C49 C 0.1020(7) 0.6478(4) 0.0704(10) 0.064(3) Uani 1 1 d . . .
H49 H 0.0665 0.6607 0.1089 0.077 Uiso 1 1 calc R . .
C50 C 0.1060(7) 0.6659(4) -0.0181(11) 0.072(4) Uani 1 1 d . . .
H50 H 0.0727 0.6911 -0.0428 0.087 Uiso 1 1 calc R . .
C51 C 0.1592(8) 0.6474(4) -0.0731(10) 0.076(4) Uani 1 1 d . . .
H51 H 0.1631 0.6598 -0.1358 0.091 Uiso 1 1 calc R . .
C52 C 0.2067(7) 0.6103(4) -0.0344(9) 0.056(3) Uani 1 1 d . . .
H52 H 0.2443 0.5984 -0.0713 0.067 Uiso 1 1 calc R . .
C53 C 0.3338(8) 0.3786(4) 0.3985(8) 0.059(3) Uani 1 1 d . . .
C54 C 0.4012(8) 0.3518(4) 0.4058(8) 0.065(3) Uani 1 1 d . . .
H54 H 0.4498 0.3661 0.4008 0.078 Uiso 1 1 calc R . .
C55 C 0.3954(10) 0.3015(5) 0.4210(9) 0.083(4) Uani 1 1 d . . .
H55 H 0.4395 0.2814 0.4247 0.100 Uiso 1 1 calc R . .
C56 C 0.3214(12) 0.2837(4) 0.4301(9) 0.085(5) Uani 1 1 d . . .
C57 C 0.2539(11) 0.3111(5) 0.4213(11) 0.095(4) Uani 1 1 d . . .
H57 H 0.2047 0.2973 0.4252 0.114 Uiso 1 1 calc R . .
C58 C 0.2620(9) 0.3595(4) 0.4067(9) 0.074(4) Uani 1 1 d . . .
H58 H 0.2177 0.3795 0.4023 0.089 Uiso 1 1 calc R . .
Br2 Br 0.31360(15) 0.21667(5) 0.45365(14) 0.1344(9) Uani 1 1 d . . .
P1 P 0.6408(2) 0.35456(11) 0.2473(2) 0.0685(10) Uani 1 1 d U . .
F11 F 0.6433(7) 0.3198(3) 0.3375(6) 0.129(3) Uani 1 1 d U A .
F12 F 0.715(3) 0.3377(19) 0.228(4) 0.23(2) Uani 0.50 1 d PU A -1
F13 F 0.704(3) 0.3880(12) 0.313(2) 0.153(15) Uani 0.50 1 d PU A -1
F14 F 0.5707(19) 0.3821(15) 0.288(3) 0.133(16) Uani 0.50 1 d PU A -1
F15 F 0.578(3) 0.3221(14) 0.186(3) 0.14(2) Uani 0.50 1 d PU A -1
F16 F 0.6351(5) 0.3904(3) 0.1551(6) 0.110(3) Uani 1 1 d U A .
F122 F 0.720(2) 0.363(2) 0.287(3) 0.24(3) Uani 0.50 1 d PU A -2
F123 F 0.620(4) 0.3956(11) 0.307(3) 0.163(18) Uani 0.50 1 d PU A -2
F124 F 0.5591(19) 0.3404(15) 0.198(4) 0.138(18) Uani 0.50 1 d PU A -2
F125 F 0.672(2) 0.3132(8) 0.1816(14) 0.106(9) Uani 0.50 1 d PU A -2
P2 P 0.0227(3) 0.7875(2) 0.1449(4) 0.1092(15) Uani 1 1 d U . .
F21 F 0.030(3) 0.7623(17) 0.058(3) 0.138(14) Uani 0.30 1 d PU B -1
F22 F 0.031(2) 0.735(3) 0.223(3) 0.15(2) Uani 0.30 1 d PU B -1
F23 F -0.034(3) 0.7517(19) 0.081(4) 0.15(2) Uani 0.30 1 d PU B -1
F24 F -0.007(6) 0.8327(12) 0.101(5) 0.21(3) Uani 0.30 1 d PU B -1
F25 F 0.113(3) 0.7984(11) 0.184(4) 0.15(2) Uani 0.30 1 d PU B -1
F26 F -0.070(4) 0.776(3) 0.180(7) 0.26(4) Uani 0.30 1 d PU B -1
F211 F 0.1038(11) 0.7690(7) 0.1249(17) 0.144(6) Uani 0.70 1 d PU B -2
F221 F 0.004(3) 0.7361(11) 0.158(4) 0.255(17) Uani 0.70 1 d PU B -2
F231 F 0.0175(18) 0.8133(16) 0.043(2) 0.243(16) Uani 0.70 1 d PU B -2
F241 F 0.0606(18) 0.8359(11) 0.178(3) 0.255(13) Uani 0.70 1 d PU B -2
F251 F 0.0378(18) 0.7908(13) 0.2532(14) 0.223(11) Uani 0.70 1 d PU B -2
F261 F -0.0588(12) 0.8073(11) 0.146(2) 0.187(10) Uani 0.70 1 d PU B -2

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
Cu1 0.0774(12) 0.0379(10) 0.0598(10) 0.0042(7) 0.0154(8) 0.0242(8)
N1 0.052(7) 0.038(6) 0.096(7) 0.006(5) 0.008(5) 0.006(5)
N2 0.063(6) 0.028(5) 0.044(5) -0.010(4) 0.011(4) -0.004(4)
N3 0.063(6) 0.025(5) 0.051(5) -0.001(4) 0.017(4) 0.022(4)
N4 0.044(5) 0.020(4) 0.054(5) -0.003(3) 0.011(4) 0.005(4)
N5 0.055(6) 0.035(5) 0.067(6) -0.008(4) 0.012(5) 0.004(4)
N6 0.041(5) 0.031(5) 0.050(5) -0.004(4) 0.000(4) 0.001(4)
N7 0.045(6) 0.033(5) 0.053(5) -0.002(4) 0.011(4) 0.008(4)
C1 0.050(9) 0.059(9) 0.115(11) -0.004(7) 0.004(7) 0.002(6)
C2 0.058(8) 0.059(9) 0.105(10) -0.011(7) 0.004(7) -0.017(7)
C3 0.077(11) 0.073(11) 0.179(17) 0.031(10) 0.054(10) -0.012(8)
C4 0.086(11) 0.054(9) 0.096(10) 0.027(7) 0.008(8) 0.000(7)
C5 0.055(8) 0.048(8) 0.063(7) -0.019(6) 0.009(6) -0.014(6)
C6 0.069(8) 0.026(6) 0.042(6) -0.008(4) 0.003(5) 0.002(5)
C7 0.060(8) 0.018(6) 0.079(8) -0.009(5) 0.008(6) -0.006(5)
C8 0.075(9) 0.017(6) 0.066(7) -0.014(5) 0.006(6) 0.007(5)
C9 0.063(7) 0.021(6) 0.061(7) -0.007(5) 0.010(5) 0.007(5)
C10 0.042(7) 0.026(6) 0.039(6) -0.003(4) 0.000(5) 0.000(4)
C11 0.046(7) 0.031(6) 0.040(6) -0.006(4) 0.009(5) -0.006(5)
C12 0.060(7) 0.042(7) 0.030(5) -0.002(4) 0.005(5) 0.010(6)
C13 0.055(7) 0.028(6) 0.038(6) -0.003(4) -0.003(5) 0.003(5)
C14 0.052(7) 0.034(6) 0.049(6) -0.007(5) 0.007(6) 0.002(5)
C15 0.077(8) 0.047(7) 0.054(7) -0.009(6) 0.027(6) 0.007(6)
C16 0.093(9) 0.044(8) 0.082(9) 0.014(6) 0.025(8) 0.027(7)
C17 0.063(7) 0.021(6) 0.091(9) -0.001(6) 0.013(7) 0.007(5)
C18 0.044(6) 0.034(6) 0.051(6) -0.002(5) 0.012(5) 0.004(5)
C19 0.065(7) 0.019(6) 0.059(7) -0.011(5) 0.003(6) 0.005(5)
C20 0.069(8) 0.040(7) 0.092(10) -0.011(6) 0.011(7) 0.013(6)
C21 0.083(9) 0.048(8) 0.096(10) -0.019(7) 0.047(8) 0.012(6)
C22 0.116(11) 0.063(9) 0.080(9) 0.000(7) 0.039(8) 0.027(8)
C23 0.094(10) 0.062(8) 0.051(7) -0.004(6) 0.030(7) 0.002(7)
C24 0.048(7) 0.052(8) 0.040(6) -0.006(5) 0.002(5) 0.010(5)
C25 0.063(8) 0.033(7) 0.082(8) -0.009(5) 0.014(6) 0.005(6)
C26 0.056(9) 0.059(9) 0.105(10) -0.021(7) 0.013(7) 0.013(7)
C27 0.075(9) 0.076(10) 0.072(8) -0.018(7) 0.033(7) 0.009(8)
C28 0.058(8) 0.051(8) 0.085(9) -0.003(6) 0.021(7) 0.005(6)
C29 0.054(8) 0.038(7) 0.075(8) 0.006(5) 0.012(6) 0.004(5)
Br1 0.0552(10) 0.1095(14) 0.1439(15) -0.0371(11) 0.0129(9) 0.0076(8)
Cu2 0.0891(13) 0.0481(11) 0.0563(11) 0.0076(7) 0.0174(9) 0.0292(8)
N8 0.066(7) 0.034(7) 0.102(8) 0.004(5) -0.015(6) -0.003(5)
N9 0.060(6) 0.026(5) 0.048(5) 0.001(4) 0.013(4) -0.002(4)
N10 0.068(7) 0.039(5) 0.044(5) 0.001(4) 0.011(5) 0.014(5)
N11 0.042(5) 0.022(4) 0.062(6) 0.008(4) -0.001(4) 0.003(4)
N12 0.047(5) 0.032(5) 0.056(6) 0.000(4) 0.006(4) 0.009(4)
N13 0.074(7) 0.029(6) 0.050(5) -0.005(4) 0.011(5) 0.000(5)
N14 0.073(7) 0.033(6) 0.057(6) 0.004(4) 0.022(5) -0.001(5)
C30 0.082(10) 0.052(10) 0.126(12) -0.005(8) -0.015(9) 0.006(8)
C31 0.114(13) 0.046(9) 0.102(11) -0.010(7) -0.003(10) -0.017(9)
C32 0.122(14) 0.053(10) 0.096(10) -0.004(7) 0.014(10) -0.020(9)
C33 0.092(10) 0.051(9) 0.094(9) -0.020(7) 0.042(8) -0.017(7)
C34 0.070(9) 0.081(10) 0.041(7) 0.007(6) 0.001(6) -0.021(8)
C35 0.080(9) 0.045(7) 0.020(5) -0.003(4) -0.004(5) -0.001(6)
C36 0.066(8) 0.056(9) 0.059(7) -0.002(6) 0.004(6) 0.004(6)
C37 0.067(9) 0.058(9) 0.060(7) -0.007(6) -0.003(6) 0.016(7)
C38 0.057(8) 0.074(8) 0.040(6) 0.006(5) 0.000(5) 0.012(7)
C39 0.066(8) 0.039(7) 0.039(6) -0.010(5) 0.012(5) 0.008(6)
C40 0.083(9) 0.027(7) 0.040(6) 0.004(4) 0.007(6) 0.002(6)
C41 0.091(10) 0.034(7) 0.042(6) -0.001(5) 0.007(6) -0.003(7)
C42 0.060(8) 0.039(7) 0.046(6) 0.001(5) 0.016(5) -0.009(6)
C43 0.045(7) 0.043(7) 0.052(7) -0.003(5) 0.005(5) 0.002(5)
C44 0.067(9) 0.106(11) 0.072(9) 0.018(7) 0.020(7) 0.011(8)
C45 0.049(8) 0.125(13) 0.096(11) 0.005(9) 0.030(7) 0.024(8)
C46 0.058(8) 0.060(8) 0.09(1) -0.005(7) 0.013(7) 0.015(6)
C47 0.039(6) 0.042(7) 0.058(7) -0.017(5) 0.007(5) -0.011(5)
C48 0.046(6) 0.034(6) 0.060(7) -0.012(5) 0.012(5) 0.000(5)
C49 0.056(8) 0.041(7) 0.089(9) 0.014(7) -0.008(7) 0.011(5)
C50 0.058(8) 0.042(7) 0.112(11) 0.020(8) 0.000(8) 0.015(6)
C51 0.090(10) 0.060(9) 0.077(9) 0.020(7) 0.013(8) 0.018(7)
C52 0.064(8) 0.034(7) 0.066(8) -0.001(6) -0.002(6) 0.001(5)
C53 0.090(10) 0.039(7) 0.048(7) 0.007(5) 0.010(6) 0.004(7)
C54 0.102(10) 0.039(8) 0.051(7) -0.007(5) -0.002(7) -0.005(7)
C55 0.122(13) 0.052(10) 0.074(9) -0.005(7) 0.008(9) 0.012(8)
C56 0.166(16) 0.030(8) 0.064(8) -0.001(6) 0.030(9) -0.006(9)
C57 0.133(14) 0.053(10) 0.100(11) -0.003(8) 0.020(10) -0.015(9)
C58 0.116(12) 0.016(7) 0.092(9) 0.015(6) 0.019(8) -0.002(6)
Br2 0.247(3) 0.0305(9) 0.1227(14) 0.0065(8) 0.0202(15) -0.0193(10)
P1 0.077(3) 0.050(2) 0.079(2) 0.0018(17) 0.011(2) 0.0121(17)
F11 0.192(10) 0.087(6) 0.106(6) 0.032(5) 0.019(6) 0.037(6)
F12 0.19(4) 0.24(4) 0.28(5) 0.04(3) 0.14(4) 0.16(3)
F13 0.21(4) 0.11(2) 0.122(19) -0.018(16) -0.04(2) -0.07(2)
F14 0.12(2) 0.18(3) 0.109(19) 0.07(2) 0.065(15) 0.075(19)
F15 0.25(6) 0.08(2) 0.107(18) -0.035(16) 0.04(3) -0.08(3)
F16 0.167(8) 0.068(5) 0.103(6) 0.014(4) 0.048(6) -0.003(5)
F122 0.10(2) 0.34(5) 0.28(4) -0.24(4) -0.01(2) 0.02(3)
F123 0.28(5) 0.083(18) 0.15(2) -0.031(14) 0.10(3) 0.08(3)
F124 0.072(15) 0.11(3) 0.22(4) 0.03(3) -0.015(18) 0.004(17)
F125 0.17(3) 0.072(12) 0.069(10) -0.022(9) 0.010(12) 0.075(13)
P2 0.106(4) 0.103(4) 0.116(4) -0.013(3) 0.006(3) 0.033(3)
F21 0.14(4) 0.11(3) 0.15(3) -0.05(3) 0.02(3) 0.07(3)
F22 0.09(2) 0.25(6) 0.11(3) 0.09(4) 0.02(2) 0.09(3)
F23 0.13(4) 0.14(4) 0.17(4) 0.03(3) -0.06(3) -0.07(3)
F24 0.35(8) 0.015(18) 0.22(5) 0.02(2) -0.11(5) 0.00(3)
F25 0.24(5) 0.016(16) 0.16(3) -0.008(17) -0.09(3) -0.01(2)
F26 0.17(5) 0.26(7) 0.35(7) 0.15(6) 0.03(5) 0.14(5)
F211 0.095(12) 0.155(17) 0.197(17) 0.050(14) 0.078(13) 0.036(11)
F221 0.32(5) 0.14(3) 0.33(5) -0.01(3) 0.13(4) 0.00(3)
F231 0.25(3) 0.29(4) 0.18(2) 0.09(2) -0.002(19) 0.14(3)
F241 0.20(2) 0.17(3) 0.39(4) -0.10(3) 0.01(3) -0.048(19)
F251 0.30(3) 0.27(3) 0.092(12) -0.081(16) -0.009(15) -0.03(2)
F261 0.102(13) 0.14(2) 0.32(3) 0.03(2) 0.046(16) 0.034(14)

_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 N11 2.039(8) . Y
Cu1 N12 2.045(8) . Y
Cu1 N2 2.086(8) . Y
Cu1 N3 2.108(8) . Y
N1 C1 1.311(14) . Y
N1 C5 1.357(14) . Y
N2 C10 1.342(12) . Y
N2 C6 1.393(12) . Y
N3 C11 1.328(12) . Y
N3 C13 1.387(12) . Y
N4 C14 1.342(12) . Y
N4 C18 1.360(12) . Y
N4 Cu2 2.073(8) . Y
N5 C23 1.331(13) . Y
N5 C19 1.345(13) . Y
N5 Cu2 2.042(8) . Y
N6 C11 1.314(11) . Y
N6 C12 1.391(12) . Y
N7 C13 1.305(12) . Y
N7 C12 1.323(12) . Y
C1 C2 1.345(17) . Y
C1 H1 0.9400 . Y
C2 C3 1.361(18) . Y
C2 H2 0.9400 . Y
C3 C4 1.357(18) . Y
C3 H3 0.9400 . Y
C4 C5 1.356(16) . Y
C4 H4 0.9400 . Y
C5 C6 1.478(14) . Y
C6 C7 1.341(14) . Y
C7 C8 1.397(14) . Y
C7 H7 0.9400 . Y
C8 C9 1.374(14) . Y
C8 H8 0.9400 . Y
C9 C10 1.374(13) . Y
C9 H9 0.9400 . Y
C10 C11 1.507(13) . Y
C12 C24 1.473(14) . Y
C13 C14 1.485(14) . Y
C14 C15 1.367(14) . Y
C15 C16 1.376(15) . Y
C15 H15 0.9400 . Y
C16 C17 1.374(15) . Y
C16 H16 0.9400 . Y
C17 C18 1.390(14) . Y
C17 H17 0.9400 . Y
C18 C19 1.472(14) . Y
C19 C20 1.413(14) . Y
C20 C21 1.359(17) . Y
C20 H20 0.9400 . Y
C21 C22 1.369(17) . Y
C21 H21 0.9400 . Y
C22 C23 1.387(17) . Y
C22 H22 0.9400 . Y
C23 H23 0.9400 . Y
C24 C25 1.390(14) . Y
C24 C29 1.411(14) . Y
C25 C26 1.348(15) . Y
C25 H25 0.9400 . Y
C26 C27 1.401(17) . Y
C26 H26 0.9400 . Y
C27 C28 1.354(16) . Y
C27 Br1 1.892(13) . Y
C28 C29 1.367(15) . Y
C28 H28 0.9400 . Y
C29 H29 0.9400 . Y
Cu2 N9 2.047(8) . Y
Cu2 N10 2.234(9) . Y
N8 C30 1.301(15) . Y
N8 C34 1.338(15) . Y
N9 C39 1.343(12) . Y
N9 C35 1.370(13) . Y
N10 C40 1.325(13) . Y
N10 C42 1.356(13) . Y
N11 C43 1.328(12) . Y
N11 C47 1.379(12) . Y
N12 C48 1.336(12) . Y
N12 C52 1.337(13) . Y
N13 C40 1.317(13) . Y
N13 C41 1.344(14) . Y
N14 C42 1.327(12) . Y
N14 C41 1.339(14) . Y
C30 C31 1.387(19) . Y
C30 H30 0.9400 . Y
C31 C32 1.328(19) . Y
C31 H31 0.9400 . Y
C32 C33 1.416(18) . Y
C32 H32 0.9400 . Y
C33 C34 1.375(16) . Y
C33 H33 0.9400 . Y
C34 C35 1.488(17) . Y
C35 C36 1.388(15) . Y
C36 C37 1.375(15) . Y
C36 H36 0.9400 . Y
C37 C38 1.353(16) . Y
C37 H37 0.9400 . Y
C38 C39 1.406(14) . Y
C38 H38 0.9400 . Y
C39 C40 1.482(15) . Y
C41 C53 1.541(16) . Y
C42 C43 1.462(14) . Y
C43 C44 1.377(15) . Y
C44 C45 1.343(18) . Y
C44 H44 0.9400 . Y
C45 C46 1.417(18) . Y
C45 H45 0.9400 . Y
C46 C47 1.394(15) . Y
C46 H46 0.9400 . Y
C47 C48 1.430(15) . Y
C48 C49 1.432(14) . Y
C49 C50 1.328(16) . Y
C49 H49 0.9400 . Y
C50 C51 1.374(17) . Y
C50 H50 0.9400 . Y
C51 C52 1.377(16) . Y
C51 H51 0.9400 . Y
C52 H52 0.9400 . Y
C53 C58 1.368(17) . Y
C53 C54 1.372(16) . Y
C54 C55 1.423(17) . Y
C54 H54 0.9400 . Y
C55 C56 1.39(2) . Y
C55 H55 0.9400 . Y
C56 C57 1.38(2) . Y
C56 Br2 1.907(12) . Y
C57 C58 1.376(17) . Y
C57 H57 0.9400 . Y
C58 H58 0.9400 . Y
P1 F122 1.42(3) . Y
P1 F12 1.43(2) . Y
P1 F123 1.48(2) . Y
P1 F124 1.52(3) . Y
P1 F15 1.55(4) . Y
P1 F11 1.569(9) . Y
P1 F14 1.60(3) . Y
P1 F13 1.60(2) . Y
P1 F16 1.605(8) . Y
P1 F125 1.612(18) . Y
P2 F21 1.41(3) . Y
P2 F24 1.46(4) . Y
P2 F251 1.475(19) . Y
P2 F221 1.49(3) . Y
P2 F261 1.51(2) . Y
P2 F241 1.54(2) . Y
P2 F211 1.553(14) . Y
P2 F231 1.56(3) . Y
P2 F23 1.57(4) . Y
P2 F25 1.60(4) . Y
P2 F26 1.77(8) . Y
P2 F22 1.80(5) . Y
F21 F23 1.23(6) . Y
F23 F26 1.72(10) . Y
F241 F251 1.71(4) . Y

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
N11 Cu1 N12 80.4(3) . . N
N11 Cu1 N2 118.5(3) . . N
N12 Cu1 N2 148.1(3) . . N
N11 Cu1 N3 126.4(3) . . N
N12 Cu1 N3 112.5(3) . . N
N2 Cu1 N3 78.3(3) . . N
C1 N1 C5 117.1(10) . . N
C10 N2 C6 118.1(8) . . N
C10 N2 Cu1 115.4(6) . . N
C6 N2 Cu1 126.2(7) . . N
C11 N3 C13 112.1(8) . . N
C11 N3 Cu1 115.7(6) . . N
C13 N3 Cu1 132.3(6) . . N
C14 N4 C18 118.5(8) . . N
C14 N4 Cu2 124.4(6) . . N
C18 N4 Cu2 111.5(6) . . N
C23 N5 C19 119.2(9) . . N
C23 N5 Cu2 126.6(8) . . N
C19 N5 Cu2 114.0(7) . . N
C11 N6 C12 113.1(8) . . N
C13 N7 C12 117.0(8) . . N
N1 C1 C2 125.4(12) . . N
N1 C1 H1 117.3 . . N
C2 C1 H1 117.3 . . N
C1 C2 C3 117.8(12) . . N
C1 C2 H2 121.1 . . N
C3 C2 H2 121.1 . . N
C4 C3 C2 118.2(12) . . N
C4 C3 H3 120.9 . . N
C2 C3 H3 120.9 . . N
C5 C4 C3 121.6(12) . . N
C5 C4 H4 119.2 . . N
C3 C4 H4 119.2 . . N
C4 C5 N1 119.8(11) . . N
C4 C5 C6 122.8(11) . . N
N1 C5 C6 117.3(9) . . N
C7 C6 N2 119.7(10) . . N
C7 C6 C5 123.5(10) . . N
N2 C6 C5 116.8(9) . . N
C6 C7 C8 121.3(9) . . N
C6 C7 H7 119.3 . . N
C8 C7 H7 119.3 . . N
C9 C8 C7 119.5(9) . . N
C9 C8 H8 120.3 . . N
C7 C8 H8 120.3 . . N
C10 C9 C8 117.3(10) . . N
C10 C9 H9 121.4 . . N
C8 C9 H9 121.4 . . N
N2 C10 C9 124.1(9) . . N
N2 C10 C11 115.6(8) . . N
C9 C10 C11 120.3(9) . . N
N6 C11 N3 128.9(8) . . N
N6 C11 C10 116.1(8) . . N
N3 C11 C10 114.9(9) . . N
N7 C12 N6 123.5(9) . . N
N7 C12 C24 120.0(9) . . N
N6 C12 C24 116.4(9) . . N
N7 C13 N3 125.1(8) . . N
N7 C13 C14 120.1(9) . . N
N3 C13 C14 114.7(9) . . N
N4 C14 C15 123.0(9) . . N
N4 C14 C13 113.6(9) . . N
C15 C14 C13 123.4(9) . . N
C14 C15 C16 119(1) . . N
C14 C15 H15 120.5 . . N
C16 C15 H15 120.5 . . N
C17 C16 C15 119.0(11) . . N
C17 C16 H16 120.5 . . N
C15 C16 H16 120.5 . . N
C16 C17 C18 120(1) . . N
C16 C17 H17 120.0 . . N
C18 C17 H17 120.0 . . N
N4 C18 C17 120.4(9) . . N
N4 C18 C19 115.1(8) . . N
C17 C18 C19 124.5(9) . . N
N5 C19 C20 121.4(10) . . N
N5 C19 C18 115.7(9) . . N
C20 C19 C18 123(1) . . N
C21 C20 C19 118.3(12) . . N
C21 C20 H20 120.9 . . N
C19 C20 H20 120.9 . . N
C20 C21 C22 120.1(11) . . N
C20 C21 H21 120.0 . . N
C22 C21 H21 120.0 . . N
C21 C22 C23 119.4(12) . . N
C21 C22 H22 120.3 . . N
C23 C22 H22 120.3 . . N
N5 C23 C22 121.7(12) . . N
N5 C23 H23 119.2 . . N
C22 C23 H23 119.2 . . N
C25 C24 C29 118.5(10) . . N
C25 C24 C12 122.8(10) . . N
C29 C24 C12 118.6(9) . . N
C26 C25 C24 120.7(11) . . N
C26 C25 H25 119.7 . . N
C24 C25 H25 119.7 . . N
C25 C26 C27 119.8(11) . . N
C25 C26 H26 120.1 . . N
C27 C26 H26 120.1 . . N
C28 C27 C26 120.9(12) . . N
C28 C27 Br1 120.1(10) . . N
C26 C27 Br1 119(1) . . N
C27 C28 C29 119.7(11) . . N
C27 C28 H28 120.1 . . N
C29 C28 H28 120.1 . . N
C28 C29 C24 120.4(10) . . N
C28 C29 H29 119.8 . . N
C24 C29 H29 119.8 . . N
N5 Cu2 N9 150.1(3) . . N
N5 Cu2 N4 80.4(3) . . N
N9 Cu2 N4 122.1(3) . . N
N5 Cu2 N10 110.0(3) . . N
N9 Cu2 N10 76.7(3) . . N
N4 Cu2 N10 121.1(3) . . N
C30 N8 C34 119.1(12) . . N
C39 N9 C35 116.4(9) . . N
C39 N9 Cu2 118.5(7) . . N
C35 N9 Cu2 124.7(7) . . N
C40 N10 C42 115.8(9) . . N
C40 N10 Cu2 112.3(7) . . N
C42 N10 Cu2 131.9(7) . . N
C43 N11 C47 119.7(9) . . N
C43 N11 Cu1 125.2(6) . . N
C47 N11 Cu1 112.6(6) . . N
C48 N12 C52 118.4(9) . . N
C48 N12 Cu1 113.3(7) . . N
C52 N12 Cu1 127.9(7) . . N
C40 N13 C41 114.6(9) . . N
C42 N14 C41 114.8(9) . . N
N8 C30 C31 122.8(14) . . N
N8 C30 H30 118.6 . . N
C31 C30 H30 118.6 . . N
C32 C31 C30 119.8(15) . . N
C32 C31 H31 120.1 . . N
C30 C31 H31 120.1 . . N
C31 C32 C33 118.1(15) . . N
C31 C32 H32 121.0 . . N
C33 C32 H32 121.0 . . N
C34 C33 C32 118.9(14) . . N
C34 C33 H33 120.6 . . N
C32 C33 H33 120.6 . . N
N8 C34 C33 121.2(13) . . N
N8 C34 C35 118.1(11) . . N
C33 C34 C35 120.6(13) . . N
N9 C35 C36 122.9(10) . . N
N9 C35 C34 114.7(10) . . N
C36 C35 C34 122.4(11) . . N
C37 C36 C35 118.4(11) . . N
C37 C36 H36 120.8 . . N
C35 C36 H36 120.8 . . N
C38 C37 C36 120.6(11) . . N
C38 C37 H37 119.7 . . N
C36 C37 H37 119.7 . . N
C37 C38 C39 118.4(12) . . N
C37 C38 H38 120.8 . . N
C39 C38 H38 120.8 . . N
N9 C39 C38 123.3(11) . . N
N9 C39 C40 115.6(9) . . N
C38 C39 C40 121.1(10) . . N
N13 C40 N10 125.2(11) . . N
N13 C40 C39 118(1) . . N
N10 C40 C39 116.8(9) . . N
N14 C41 N13 125.6(10) . . N
N14 C41 C53 116.4(11) . . N
N13 C41 C53 118.0(11) . . N
N14 C42 N10 123.8(10) . . N
N14 C42 C43 120.5(10) . . N
N10 C42 C43 115.7(9) . . N
N11 C43 C44 121.8(10) . . N
N11 C43 C42 114.9(9) . . N
C44 C43 C42 123.2(10) . . N
C45 C44 C43 120.3(12) . . N
C45 C44 H44 119.9 . . N
C43 C44 H44 119.9 . . N
C44 C45 C46 119.7(11) . . N
C44 C45 H45 120.2 . . N
C46 C45 H45 120.2 . . N
C47 C46 C45 118.1(11) . . N
C47 C46 H46 121.0 . . N
C45 C46 H46 121.0 . . N
N11 C47 C46 120.3(10) . . N
N11 C47 C48 115.0(9) . . N
C46 C47 C48 124.7(10) . . N
N12 C48 C47 117.3(9) . . N
N12 C48 C49 119.9(10) . . N
C47 C48 C49 122.8(10) . . N
C50 C49 C48 120.3(12) . . N
C50 C49 H49 119.8 . . N
C48 C49 H49 119.8 . . N
C49 C50 C51 119.6(11) . . N
C49 C50 H50 120.2 . . N
C51 C50 H50 120.2 . . N
C50 C51 C52 118.5(12) . . N
C50 C51 H51 120.8 . . N
C52 C51 H51 120.8 . . N
N12 C52 C51 123.3(11) . . N
N12 C52 H52 118.3 . . N
C51 C52 H52 118.3 . . N
C58 C53 C54 123.0(11) . . N
C58 C53 C41 119.8(11) . . N
C54 C53 C41 117.1(12) . . N
C53 C54 C55 118.2(13) . . N
C53 C54 H54 120.9 . . N
C55 C54 H54 120.9 . . N
C56 C55 C54 116.9(13) . . N
C56 C55 H55 121.6 . . N
C54 C55 H55 121.6 . . N
C57 C56 C55 124.3(13) . . N
C57 C56 Br2 118.5(13) . . N
C55 C56 Br2 117.2(13) . . N
C58 C57 C56 117.0(15) . . N
C58 C57 H57 121.5 . . N
C56 C57 H57 121.5 . . N
C53 C58 C57 120.6(14) . . N
C53 C58 H58 119.7 . . N
C57 C58 H58 119.7 . . N
F122 P1 F123 88(2) . . N
F12 P1 F123 131(3) . . N
F122 P1 F124 173(2) . . N
F12 P1 F124 129(3) . . N
F123 P1 F124 100(2) . . N
F122 P1 F15 149(2) . . N
F12 P1 F15 106(3) . . N
F123 P1 F15 123(3) . . N
F122 P1 F11 83(2) . . N
F12 P1 F11 91.5(15) . . N
F123 P1 F11 91.2(13) . . N
F124 P1 F11 95.9(19) . . N
F15 P1 F11 90.0(15) . . N
F122 P1 F14 121.7(19) . . N
F12 P1 F14 166(3) . . N
F124 P1 F14 65(2) . . N
F15 P1 F14 88(2) . . N
F11 P1 F14 87.4(10) . . N
F12 P1 F13 75(3) . . N
F123 P1 F13 55.6(19) . . N
F124 P1 F13 155(2) . . N
F15 P1 F13 178(2) . . N
F11 P1 F13 88.9(10) . . N
F14 P1 F13 90(2) . . N
F122 P1 F16 98(2) . . N
F12 P1 F16 90.4(15) . . N
F123 P1 F16 88.0(13) . . N
F124 P1 F16 82.6(18) . . N
F15 P1 F16 89.0(15) . . N
F11 P1 F16 178.1(6) . . N
F14 P1 F16 90.9(10) . . N
F13 P1 F16 92.1(10) . . N
F122 P1 F125 86.8(16) . . N
F12 P1 F125 43(3) . . N
F123 P1 F125 173(2) . . N
F124 P1 F125 86.1(18) . . N
F15 P1 F125 63.0(18) . . N
F11 P1 F125 91.6(9) . . N
F14 P1 F125 151(2) . . N
F13 P1 F125 118(2) . . N
F16 P1 F125 89.4(9) . . N
F21 P2 F24 99(3) . . N
F21 P2 F251 150(2) . . N
F24 P2 F251 111(3) . . N
F21 P2 F221 71(3) . . N
F24 P2 F221 145(4) . . N
F251 P2 F221 87(2) . . N
F21 P2 F261 113(2) . . N
F24 P2 F261 55(4) . . N
F251 P2 F261 89.4(17) . . N
F221 P2 F261 98(2) . . N
F21 P2 F241 127(3) . . N
F24 P2 F241 58(2) . . N
F251 P2 F241 69.2(18) . . N
F221 P2 F241 154(3) . . N
F261 P2 F241 91.6(16) . . N
F21 P2 F211 59(2) . . N
F24 P2 F211 119(5) . . N
F251 P2 F211 100.0(15) . . N
F221 P2 F211 85.4(17) . . N
F261 P2 F211 170.2(15) . . N
F241 P2 F211 89.4(15) . . N
F21 P2 F231 58(2) . . N
F251 P2 F231 148(2) . . N
F221 P2 F231 125(3) . . N
F261 P2 F231 84.9(16) . . N
F241 P2 F231 80(2) . . N
F211 P2 F231 85.7(12) . . N
F21 P2 F23 48(3) . . N
F24 P2 F23 100(3) . . N
F251 P2 F23 127(3) . . N
F221 P2 F23 48(2) . . N
F261 P2 F23 75(3) . . N
F241 P2 F23 158(3) . . N
F211 P2 F23 101(3) . . N
F231 P2 F23 81(2) . . N
F21 P2 F25 100(3) . . N
F24 P2 F25 104(4) . . N
F251 P2 F25 69(2) . . N
F221 P2 F25 111(2) . . N
F261 P2 F25 142(2) . . N
F241 P2 F25 52.0(16) . . N
F231 P2 F25 98(2) . . N
F23 P2 F25 143(3) . . N
F21 P2 F26 110(5) . . N
F24 P2 F26 90(4) . . N
F251 P2 F26 77(3) . . N
F221 P2 F26 64(3) . . N
F241 P2 F26 116(4) . . N
F211 P2 F26 150(3) . . N
F231 P2 F26 113(2) . . N
F23 P2 F26 62(4) . . N
F25 P2 F26 145(4) . . N
F21 P2 F22 96(3) . . N
F24 P2 F22 160(5) . . N
F251 P2 F22 57(2) . . N
F261 P2 F22 106.0(18) . . N
F241 P2 F22 123(3) . . N
F211 P2 F22 81.4(14) . . N
F231 P2 F22 154(3) . . N
F23 P2 F22 79(3) . . N
F25 P2 F22 88(2) . . N
F26 P2 F22 71(2) . . N
F23 F21 P2 73(3) . . N
F21 F23 P2 59(2) . . N
F21 F23 F26 124(5) . . N
P2 F23 F26 65(4) . . N
F23 F26 P2 54(3) . . N
P2 F241 F251 53.6(11) . . N
P2 F251 F241 57.2(14) . . N

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_sNmmetrN_1
_geom_torsion_site_sNmmetrN_2
_geom_torsion_site_sNmmetrN_3
_geom_torsion_site_sNmmetrN_4
_geom_torsion_publ_flag
N11 Cu1 N2 C10 -121.9(6) . . . . N
N12 Cu1 N2 C10 117.2(8) . . . . N
N3 Cu1 N2 C10 3.3(6) . . . . N
N11 Cu1 N2 C6 51.8(8) . . . . N
N12 Cu1 N2 C6 -69.0(10) . . . . N
N3 Cu1 N2 C6 177.0(8) . . . . N
N11 Cu1 N3 C11 115.1(6) . . . . N
N12 Cu1 N3 C11 -150.3(6) . . . . N
N2 Cu1 N3 C11 -1.8(6) . . . . N
N11 Cu1 N3 C13 -66.1(9) . . . . N
N12 Cu1 N3 C13 28.5(9) . . . . N
N2 Cu1 N3 C13 177.0(9) . . . . N
C5 N1 C1 C2 0.0(19) . . . . N
N1 C1 C2 C3 2(2) . . . . N
C1 C2 C3 C4 -2(2) . . . . N
C2 C3 C4 C5 0(2) . . . . N
C3 C4 C5 N1 1(2) . . . . N
C3 C4 C5 C6 179.6(13) . . . . N
C1 N1 C5 C4 -1.4(16) . . . . N
C1 N1 C5 C6 -179.8(10) . . . . N
C10 N2 C6 C7 -1.0(13) . . . . N
Cu1 N2 C6 C7 -174.6(7) . . . . N
C10 N2 C6 C5 178.5(8) . . . . N
Cu1 N2 C6 C5 4.8(12) . . . . N
C4 C5 C6 C7 18.3(16) . . . . N
N1 C5 C6 C7 -163.4(10) . . . . N
C4 C5 C6 N2 -161.2(10) . . . . N
N1 C5 C6 N2 17.2(13) . . . . N
N2 C6 C7 C8 0.7(15) . . . . N
C5 C6 C7 C8 -178.8(9) . . . . N
C6 C7 C8 C9 0.4(15) . . . . N
C7 C8 C9 C10 -1.1(14) . . . . N
C6 N2 C10 C9 0.3(13) . . . . N
Cu1 N2 C10 C9 174.5(7) . . . . N
C6 N2 C10 C11 -178.4(7) . . . . N
Cu1 N2 C10 C11 -4.1(10) . . . . N
C8 C9 C10 N2 0.8(14) . . . . N
C8 C9 C10 C11 179.4(9) . . . . N
C12 N6 C11 N3 -0.8(13) . . . . N
C12 N6 C11 C10 179.6(7) . . . . N
C13 N3 C11 N6 1.7(13) . . . . N
Cu1 N3 C11 N6 -179.3(7) . . . . N
C13 N3 C11 C10 -178.8(7) . . . . N
Cu1 N3 C11 C10 0.3(10) . . . . N
N2 C10 C11 N6 -177.9(8) . . . . N
C9 C10 C11 N6 3.4(12) . . . . N
N2 C10 C11 N3 2.5(12) . . . . N
C9 C10 C11 N3 -176.2(8) . . . . N
C13 N7 C12 N6 5.8(13) . . . . N
C13 N7 C12 C24 -172.6(8) . . . . N
C11 N6 C12 N7 -3.1(12) . . . . N
C11 N6 C12 C24 175.3(8) . . . . N
C12 N7 C13 N3 -4.9(14) . . . . N
C12 N7 C13 C14 171.1(8) . . . . N
C11 N3 C13 N7 1.3(13) . . . . N
Cu1 N3 C13 N7 -177.5(7) . . . . N
C11 N3 C13 C14 -174.8(8) . . . . N
Cu1 N3 C13 C14 6.3(12) . . . . N
C18 N4 C14 C15 0.0(14) . . . . N
Cu2 N4 C14 C15 -151.2(8) . . . . N
C18 N4 C14 C13 -179.9(8) . . . . N
Cu2 N4 C14 C13 28.9(11) . . . . N
N7 C13 C14 N4 -125.9(9) . . . . N
N3 C13 C14 N4 50.5(11) . . . . N
N7 C13 C14 C15 54.3(14) . . . . N
N3 C13 C14 C15 -129.4(10) . . . . N
N4 C14 C15 C16 -3.0(16) . . . . N
C13 C14 C15 C16 176.8(10) . . . . N
C14 C15 C16 C17 2.7(18) . . . . N
C15 C16 C17 C18 0.5(18) . . . . N
C14 N4 C18 C17 3.3(13) . . . . N
Cu2 N4 C18 C17 158.0(8) . . . . N
C14 N4 C18 C19 -175.3(8) . . . . N
Cu2 N4 C18 C19 -20.6(10) . . . . N
C16 C17 C18 N4 -3.6(16) . . . . N
C16 C17 C18 C19 174.9(10) . . . . N
C23 N5 C19 C20 -0.4(15) . . . . N
Cu2 N5 C19 C20 175.2(8) . . . . N
C23 N5 C19 C18 179.8(9) . . . . N
Cu2 N5 C19 C18 -4.5(11) . . . . N
N4 C18 C19 N5 17.2(12) . . . . N
C17 C18 C19 N5 -161.3(10) . . . . N
N4 C18 C19 C20 -162.5(9) . . . . N
C17 C18 C19 C20 18.9(16) . . . . N
N5 C19 C20 C21 0.1(16) . . . . N
C18 C19 C20 C21 179.8(10) . . . . N
C19 C20 C21 C22 0.0(18) . . . . N
C20 C21 C22 C23 0(2) . . . . N
C19 N5 C23 C22 0.7(17) . . . . N
Cu2 N5 C23 C22 -174.3(10) . . . . N
C21 C22 C23 N5 -1(2) . . . . N
N7 C12 C24 C25 178.3(9) . . . . N
N6 C12 C24 C25 -0.3(13) . . . . N
N7 C12 C24 C29 1.8(13) . . . . N
N6 C12 C24 C29 -176.7(9) . . . . N
C29 C24 C25 C26 1.1(16) . . . . N
C12 C24 C25 C26 -175.3(10) . . . . N
C24 C25 C26 C27 -1.6(18) . . . . N
C25 C26 C27 C28 0.9(19) . . . . N
C25 C26 C27 Br1 179.0(9) . . . . N
C26 C27 C28 C29 0.2(18) . . . . N
Br1 C27 C28 C29 -177.8(8) . . . . N
C27 C28 C29 C24 -0.6(17) . . . . N
C25 C24 C29 C28 0.0(16) . . . . N
C12 C24 C29 C28 176.6(9) . . . . N
C23 N5 Cu2 N9 -47.6(12) . . . . N
C19 N5 Cu2 N9 137.1(8) . . . . N
C23 N5 Cu2 N4 170.3(9) . . . . N
C19 N5 Cu2 N4 -5.0(7) . . . . N
C23 N5 Cu2 N10 50.6(10) . . . . N
C19 N5 Cu2 N10 -124.7(7) . . . . N
C14 N4 Cu2 N5 167.0(8) . . . . N
C18 N4 Cu2 N5 14.1(6) . . . . N
C14 N4 Cu2 N9 8.2(8) . . . . N
C18 N4 Cu2 N9 -144.7(6) . . . . N
C14 N4 Cu2 N10 -85.3(8) . . . . N
C18 N4 Cu2 N10 121.7(6) . . . . N
N5 Cu2 N9 C39 110.2(9) . . . . N
N4 Cu2 N9 C39 -115.5(7) . . . . N
N10 Cu2 N9 C39 3.1(6) . . . . N
N5 Cu2 N9 C35 -76.8(10) . . . . N
N4 Cu2 N9 C35 57.6(8) . . . . N
N10 Cu2 N9 C35 176.2(8) . . . . N
N5 Cu2 N10 C40 -150.2(6) . . . . N
N9 Cu2 N10 C40 -0.7(6) . . . . N
N4 Cu2 N10 C40 119.0(7) . . . . N
N5 Cu2 N10 C42 26.7(9) . . . . N
N9 Cu2 N10 C42 176.3(9) . . . . N
N4 Cu2 N10 C42 -64.0(9) . . . . N
N12 Cu1 N11 C43 170.8(8) . . . . N
N2 Cu1 N11 C43 18.2(9) . . . . N
N3 Cu1 N11 C43 -78.3(8) . . . . N
N12 Cu1 N11 C47 9.2(6) . . . . N
N2 Cu1 N11 C47 -143.4(6) . . . . N
N3 Cu1 N11 C47 120.1(6) . . . . N
N11 Cu1 N12 C48 -3.3(7) . . . . N
N2 Cu1 N12 C48 126.8(8) . . . . N
N3 Cu1 N12 C48 -128.8(7) . . . . N
N11 Cu1 N12 C52 169.6(9) . . . . N
N2 Cu1 N12 C52 -60.3(11) . . . . N
N3 Cu1 N12 C52 44.1(9) . . . . N
C34 N8 C30 C31 3(2) . . . . N
N8 C30 C31 C32 -4(2) . . . . N
C30 C31 C32 C33 3(2) . . . . N
C31 C32 C33 C34 -1(2) . . . . N
C30 N8 C34 C33 -2.1(18) . . . . N
C30 N8 C34 C35 -178.8(11) . . . . N
C32 C33 C34 N8 1.0(18) . . . . N
C32 C33 C34 C35 177.7(11) . . . . N
C39 N9 C35 C36 -0.7(13) . . . . N
Cu2 N9 C35 C36 -173.9(7) . . . . N
C39 N9 C35 C34 178.4(8) . . . . N
Cu2 N9 C35 C34 5.2(11) . . . . N
N8 C34 C35 N9 11.3(13) . . . . N
C33 C34 C35 N9 -165.5(10) . . . . N
N8 C34 C35 C36 -169.7(10) . . . . N
C33 C34 C35 C36 13.5(15) . . . . N
N9 C35 C36 C37 1.1(15) . . . . N
C34 C35 C36 C37 -177.9(9) . . . . N
C35 C36 C37 C38 -1.2(16) . . . . N
C36 C37 C38 C39 1.0(15) . . . . N
C35 N9 C39 C38 0.4(13) . . . . N
Cu2 N9 C39 C38 174.1(7) . . . . N
C35 N9 C39 C40 -178.5(8) . . . . N
Cu2 N9 C39 C40 -4.9(10) . . . . N
C37 C38 C39 N9 -0.6(15) . . . . N
C37 C38 C39 C40 178.3(9) . . . . N
C41 N13 C40 N10 -2.0(14) . . . . N
C41 N13 C40 C39 177.9(8) . . . . N
C42 N10 C40 N13 0.8(14) . . . . N
Cu2 N10 C40 N13 178.3(8) . . . . N
C42 N10 C40 C39 -179.0(8) . . . . N
Cu2 N10 C40 C39 -1.5(10) . . . . N
N9 C39 C40 N13 -175.7(8) . . . . N
C38 C39 C40 N13 5.3(14) . . . . N
N9 C39 C40 N10 4.1(12) . . . . N
C38 C39 C40 N10 -174.8(9) . . . . N
C42 N14 C41 N13 3.9(14) . . . . N
C42 N14 C41 C53 -174.8(8) . . . . N
C40 N13 C41 N14 -0.6(14) . . . . N
C40 N13 C41 C53 178.2(8) . . . . N
C41 N14 C42 N10 -5.2(14) . . . . N
C41 N14 C42 C43 174.2(9) . . . . N
C40 N10 C42 N14 3.1(14) . . . . N
Cu2 N10 C42 N14 -173.8(7) . . . . N
C40 N10 C42 C43 -176.3(8) . . . . N
Cu2 N10 C42 C43 6.8(13) . . . . N
C47 N11 C43 C44 3.1(15) . . . . N
Cu1 N11 C43 C44 -157.4(9) . . . . N
C47 N11 C43 C42 -178.5(8) . . . . N
Cu1 N11 C43 C42 21.1(12) . . . . N
N14 C42 C43 N11 -125.6(10) . . . . N
N10 C42 C43 N11 53.8(12) . . . . N
N14 C42 C43 C44 52.8(15) . . . . N
N10 C42 C43 C44 -127.8(11) . . . . N
N11 C43 C44 C45 -5.1(19) . . . . N
C42 C43 C44 C45 176.5(13) . . . . N
C43 C44 C45 C46 3(2) . . . . N
C44 C45 C46 C47 2(2) . . . . N
C43 N11 C47 C46 1.4(14) . . . . N
Cu1 N11 C47 C46 164.2(8) . . . . N
C43 N11 C47 C48 -176.3(8) . . . . N
Cu1 N11 C47 C48 -13.5(10) . . . . N
C45 C46 C47 N11 -3.8(16) . . . . N
C45 C46 C47 C48 173.7(11) . . . . N
C52 N12 C48 C47 -176.8(9) . . . . N
Cu1 N12 C48 C47 -3.2(11) . . . . N
C52 N12 C48 C49 2.3(14) . . . . N
Cu1 N12 C48 C49 176.0(7) . . . . N
N11 C47 C48 N12 11.3(13) . . . . N
C46 C47 C48 N12 -166.3(10) . . . . N
N11 C47 C48 C49 -167.8(9) . . . . N
C46 C47 C48 C49 14.6(16) . . . . N
N12 C48 C49 C50 -0.1(16) . . . . N
C47 C48 C49 C50 179.0(10) . . . . N
C48 C49 C50 C51 -1.3(18) . . . . N
C49 C50 C51 C52 0.3(19) . . . . N
C48 N12 C52 C51 -3.4(16) . . . . N
Cu1 N12 C52 C51 -176.0(9) . . . . N
C50 C51 C52 N12 2.1(18) . . . . N
N14 C41 C53 C58 -6.6(15) . . . . N
N13 C41 C53 C58 174.6(10) . . . . N
N14 C41 C53 C54 174.7(9) . . . . N
N13 C41 C53 C54 -4.2(14) . . . . N
C58 C53 C54 C55 1.0(17) . . . . N
C41 C53 C54 C55 179.6(9) . . . . N
C53 C54 C55 C56 -1.7(16) . . . . N
C54 C55 C56 C57 3(2) . . . . N
C54 C55 C56 Br2 -178.5(8) . . . . N
C55 C56 C57 C58 -3(2) . . . . N
Br2 C56 C57 C58 178.5(10) . . . . N
C54 C53 C58 C57 -1.0(19) . . . . N
C41 C53 C58 C57 -179.7(11) . . . . N
C56 C57 C58 C53 2(2) . . . . N
F24 P2 F21 F23 -96(5) . . . . N
F251 P2 F21 F23 95(5) . . . . N
F221 P2 F21 F23 50(3) . . . . N
F261 P2 F21 F23 -41(4) . . . . N
F241 P2 F21 F23 -152(3) . . . . N
F211 P2 F21 F23 146(4) . . . . N
F231 P2 F21 F23 -108(4) . . . . N
F25 P2 F21 F23 159(3) . . . . N
F26 P2 F21 F23 -3(4) . . . . N
F22 P2 F21 F23 70(3) . . . . N
P2 F21 F23 F26 3(5) . . . . N
F24 P2 F23 F21 93(5) . . . . N
F251 P2 F23 F21 -141(3) . . . . N
F221 P2 F23 F21 -102(5) . . . . N
F261 P2 F23 F21 142(3) . . . . N
F241 P2 F23 F21 87(9) . . . . N
F211 P2 F23 F21 -29(3) . . . . N
F231 P2 F23 F21 55(3) . . . . N
F25 P2 F23 F21 -36(5) . . . . N
F26 P2 F23 F21 177(4) . . . . N
F22 P2 F23 F21 -108(4) . . . . N
F21 P2 F23 F26 -177(4) . . . . N
F24 P2 F23 F26 -84(5) . . . . N
F251 P2 F23 F26 42(4) . . . . N
F221 P2 F23 F26 80(4) . . . . N
F261 P2 F23 F26 -35(2) . . . . N
F241 P2 F23 F26 -90(8) . . . . N
F211 P2 F23 F26 154(2) . . . . N
F231 P2 F23 F26 -123(3) . . . . N
F25 P2 F23 F26 147(4) . . . . N
F22 P2 F23 F26 75(3) . . . . N
F21 F23 F26 P2 -3(4) . . . . N
F21 P2 F26 F23 2(3) . . . . N
F24 P2 F26 F23 101(3) . . . . N
F251 P2 F26 F23 -147(3) . . . . N
F221 P2 F26 F23 -54(3) . . . . N
F261 P2 F26 F23 105(7) . . . . N
F241 P2 F26 F23 155(3) . . . . N
F211 P2 F26 F23 -60(7) . . . . N
F231 P2 F26 F23 65(3) . . . . N
F25 P2 F26 F23 -145(5) . . . . N
F22 P2 F26 F23 -87(3) . . . . N
F21 P2 F241 F251 -150(3) . . . . N
F24 P2 F241 F251 134(6) . . . . N
F221 P2 F241 F251 -23(5) . . . . N
F261 P2 F241 F251 88.8(19) . . . . N
F211 P2 F241 F251 -100.9(16) . . . . N
F231 P2 F241 F251 173.3(19) . . . . N
F23 P2 F241 F251 141(8) . . . . N
F25 P2 F241 F251 -79(3) . . . . N
F26 P2 F241 F251 62(3) . . . . N
F22 P2 F241 F251 -22(2) . . . . N
F21 P2 F251 F241 128(6) . . . . N
F24 P2 F251 F241 -41(5) . . . . N
F221 P2 F251 F241 170(2) . . . . N
F261 P2 F251 F241 -92.0(19) . . . . N
F211 P2 F251 F241 85.5(16) . . . . N
F231 P2 F251 F241 -13(3) . . . . N
F23 P2 F251 F241 -162(4) . . . . N
F25 P2 F251 F241 56.1(17) . . . . N
F26 P2 F251 F241 -125(3) . . . . N
F22 P2 F251 F241 158(3) . . . . N

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        54.91
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.148


# ========================================================
# STRUCTURAL DATA
# ========================================================

data_Cu(II)
_database_code_depnum_ccdc_archive 'CCDC 642097'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H28 Cu2 N10 O4, C2 H6 O, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H40 Cu2 F12 N12 O5 P2'
_chemical_formula_weight         1305.96
_chemical_compound_source        'Synthesized by the authors. See text'

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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'
Cu Cu -1.9646 0.5888 '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                   11.4580(12)
_cell_length_b                   11.8380(12)
_cell_length_c                   21.346(2)
_cell_angle_alpha                96.286(4)
_cell_angle_beta                 103.165(4)
_cell_angle_gamma                110.023(4)
_cell_volume                     2592.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      58.93

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program SMART and a
rotating anode source Cu-K\a radiation.
The crystal-to-detector distance was 5.120 cm, and the data collection
was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 9.0 degree
scan in 30 frames over four different parts of the reciprocal space
(120 frames total). Upon completion of the data collection,
the first 101 frames were recollected in order to improve the decay
correction analysis.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Smart 4K/Platform'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_standards_number         68
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        4.80
_diffrn_reflns_number            35310
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         59.02
_reflns_number_total             7246
_reflns_number_gt                5344
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'

_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.
DFIX restraints were imposed on the O-H bond lengths in the ethanol, solvent
molecule in order to stabilise the refinement.
;

_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^)+(0.1125P)^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    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7246
_refine_ls_number_parameters     754
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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
Cu1 Cu 0.25822(6) 0.40143(5) 0.24083(3) 0.0286(2) Uani 1 1 d . . .
Cu2 Cu 0.37748(6) 0.17240(5) 0.25199(3) 0.0292(2) Uani 1 1 d . . .
N1 N 0.3480(3) 0.5808(3) 0.29063(17) 0.0282(9) Uani 1 1 d . . .
N2 N 0.2070(3) 0.3873(3) 0.32126(17) 0.0269(8) Uani 1 1 d . . .
N3 N 0.1551(3) 0.2125(3) 0.22282(17) 0.0285(9) Uani 1 1 d . . .
N4 N 0.3114(3) 0.1520(3) 0.15109(17) 0.0263(8) Uani 1 1 d . . .
N5 N 0.5409(3) 0.1617(3) 0.21789(18) 0.0312(9) Uani 1 1 d . . .
N6 N 0.1229(3) 0.4175(3) 0.15266(17) 0.0282(9) Uani 1 1 d . . .
N7 N 0.3615(3) 0.4195(3) 0.17447(17) 0.0267(8) Uani 1 1 d . . .
N8 N 0.4746(3) 0.3598(3) 0.29224(17) 0.0275(8) Uani 1 1 d . . .
N9 N 0.3717(3) 0.1753(3) 0.34241(17) 0.0295(9) Uani 1 1 d . . .
N10 N 0.2723(4) -0.0114(3) 0.24680(18) 0.0301(9) Uani 1 1 d . . .
O1 O 0.0231(3) 0.0716(3) 0.27043(15) 0.0366(8) Uani 1 1 d . . .
O2 O -0.0179(3) 0.0829(3) 0.13493(16) 0.0412(8) Uani 1 1 d . . .
O3 O 0.56023(13) 0.4909(2) 0.39601(14) 0.0362(8) Uani 1 1 d D . .
O4 O 0.6627(3) 0.5143(3) 0.28760(15) 0.0425(8) Uani 1 1 d . . .
C1 C 0.4157(4) 0.6784(4) 0.2695(2) 0.0306(11) Uani 1 1 d . . .
H1 H 0.4258 0.6664 0.2266 0.037 Uiso 1 1 calc R . .
C2 C 0.4714(5) 0.7963(4) 0.3078(2) 0.0364(12) Uani 1 1 d . . .
H2 H 0.5191 0.8637 0.2916 0.044 Uiso 1 1 calc R . .
C3 C 0.4560(5) 0.8131(4) 0.3698(2) 0.0359(12) Uani 1 1 d . . .
H3 H 0.4940 0.8927 0.3972 0.043 Uiso 1 1 calc R . .
C4 C 0.3849(4) 0.7135(4) 0.3920(2) 0.0330(11) Uani 1 1 d . . .
H4 H 0.3727 0.7239 0.4345 0.040 Uiso 1 1 calc R . .
C5 C 0.3325(4) 0.5995(4) 0.3515(2) 0.0291(10) Uani 1 1 d . . .
C6 C 0.2531(4) 0.4855(4) 0.3697(2) 0.0306(11) Uani 1 1 d . . .
C7 C 0.2260(5) 0.4762(4) 0.4295(2) 0.0372(12) Uani 1 1 d . . .
H7 H 0.2597 0.5462 0.4643 0.045 Uiso 1 1 calc R . .
C8 C 0.1490(4) 0.3630(4) 0.4374(2) 0.0352(11) Uani 1 1 d . . .
H8 H 0.1295 0.3546 0.4780 0.042 Uiso 1 1 calc R . .
C9 C 0.0998(5) 0.2614(4) 0.3860(2) 0.0350(11) Uani 1 1 d . . .
H9 H 0.0451 0.1835 0.3904 0.042 Uiso 1 1 calc R . .
C10 C 0.1328(4) 0.2770(4) 0.3288(2) 0.0307(11) Uani 1 1 d . . .
C11 C 0.0941(4) 0.1755(4) 0.2705(2) 0.0318(11) Uani 1 1 d . . .
C12 C 0.0979(5) 0.1395(4) 0.1602(2) 0.0291(10) Uani 1 1 d . . .
C13 C 0.1896(4) 0.1365(4) 0.1195(2) 0.0292(11) Uani 1 1 d . . .
C14 C 0.1422(5) 0.1093(4) 0.0516(2) 0.0343(11) Uani 1 1 d . . .
H14 H 0.0554 0.0987 0.0308 0.041 Uiso 1 1 calc R . .
C15 C 0.2233(5) 0.0980(4) 0.0148(2) 0.0348(11) Uani 1 1 d . . .
H15 H 0.1943 0.0821 -0.0319 0.042 Uiso 1 1 calc R . .
C16 C 0.3467(5) 0.1101(4) 0.0463(2) 0.0344(12) Uani 1 1 d . . .
H16 H 0.4025 0.1002 0.0212 0.041 Uiso 1 1 calc R . .
C17 C 0.3911(4) 0.1368(4) 0.1146(2) 0.0281(10) Uani 1 1 d . . .
C18 C 0.5205(4) 0.1487(4) 0.1518(2) 0.0269(10) Uani 1 1 d . . .
C19 C 0.6160(5) 0.1441(4) 0.1231(2) 0.0352(12) Uani 1 1 d . . .
H19 H 0.6012 0.1380 0.0770 0.042 Uiso 1 1 calc R . .
C20 C 0.7319(5) 0.1482(4) 0.1611(3) 0.0411(13) Uani 1 1 d . . .
H20 H 0.7970 0.1426 0.1417 0.049 Uiso 1 1 calc R . .
C21 C 0.7520(5) 0.1606(5) 0.2278(3) 0.0474(14) Uani 1 1 d . . .
H21 H 0.8310 0.1626 0.2552 0.057 Uiso 1 1 calc R . .
C22 C 0.6555(5) 0.1703(4) 0.2550(3) 0.0418(12) Uani 1 1 d . . .
H22 H 0.6718 0.1834 0.3014 0.050 Uiso 1 1 calc R . .
C23 C 0.0012(4) 0.4079(4) 0.1447(2) 0.0334(11) Uani 1 1 d . . .
H23 H -0.0272 0.4175 0.1827 0.040 Uiso 1 1 calc R . .
C24 C -0.0865(5) 0.3844(4) 0.0834(2) 0.0371(12) Uani 1 1 d . . .
H24 H -0.1728 0.3784 0.0793 0.045 Uiso 1 1 calc R . .
C25 C -0.0440(5) 0.3700(4) 0.0285(2) 0.0392(12) Uani 1 1 d . . .
H25 H -0.1018 0.3525 -0.0142 0.047 Uiso 1 1 calc R . .
C26 C 0.0820(5) 0.3812(4) 0.0359(2) 0.0339(11) Uani 1 1 d . . .
H26 H 0.1123 0.3722 -0.0016 0.041 Uiso 1 1 calc R . .
C27 C 0.1643(4) 0.4056(4) 0.0985(2) 0.0273(10) Uani 1 1 d . . .
C28 C 0.3007(4) 0.4171(4) 0.1120(2) 0.0276(10) Uani 1 1 d . . .
C29 C 0.3670(4) 0.4230(4) 0.0640(2) 0.0294(11) Uani 1 1 d . . .
H29 H 0.3230 0.4160 0.0194 0.035 Uiso 1 1 calc R . .
C30 C 0.4943(4) 0.4387(4) 0.0811(2) 0.0322(11) Uani 1 1 d . . .
H30 H 0.5392 0.4431 0.0486 0.039 Uiso 1 1 calc R . .
C31 C 0.5586(4) 0.4484(4) 0.1464(2) 0.0301(11) Uani 1 1 d . . .
H31 H 0.6485 0.4633 0.1595 0.036 Uiso 1 1 calc R . .
C32 C 0.4878(4) 0.4357(4) 0.1918(2) 0.0278(10) Uani 1 1 d . . .
C33 C 0.5511(4) 0.4412(4) 0.2624(2) 0.0303(11) Uani 1 1 d . . .
C34 C 0.4982(4) 0.3897(4) 0.3595(2) 0.0308(11) Uani 1 1 d . . .
C35 C 0.4280(4) 0.2815(4) 0.3860(2) 0.0313(11) Uani 1 1 d . . .
C36 C 0.4180(4) 0.2891(4) 0.4502(2) 0.0346(11) Uani 1 1 d . . .
H36 H 0.4592 0.3647 0.4813 0.042 Uiso 1 1 calc R . .
C37 C 0.3462(5) 0.1830(4) 0.4673(2) 0.0388(12) Uani 1 1 d . . .
H37 H 0.3361 0.1856 0.5103 0.047 Uiso 1 1 calc R . .
C38 C 0.2890(4) 0.0730(4) 0.4216(2) 0.0339(11) Uani 1 1 d . . .
H38 H 0.2403 -0.0003 0.4331 0.041 Uiso 1 1 calc R . .
C39 C 0.3039(4) 0.0716(4) 0.3590(2) 0.0293(10) Uani 1 1 d . . .
C40 C 0.2458(4) -0.0358(4) 0.3043(2) 0.0296(10) Uani 1 1 d . . .
C41 C 0.1697(4) -0.1536(4) 0.3084(2) 0.0367(12) Uani 1 1 d . . .
H41 H 0.1516 -0.1693 0.3486 0.044 Uiso 1 1 calc R . .
C42 C 0.1210(5) -0.2470(4) 0.2539(2) 0.0395(12) Uani 1 1 d . . .
H42 H 0.0686 -0.3276 0.2561 0.047 Uiso 1 1 calc R . .
C43 C 0.1490(5) -0.2227(4) 0.1956(2) 0.0378(12) Uani 1 1 d . . .
H43 H 0.1170 -0.2862 0.1575 0.045 Uiso 1 1 calc R . .
C44 C 0.2249(5) -0.1034(4) 0.1944(2) 0.0348(11) Uani 1 1 d . . .
H44 H 0.2439 -0.0865 0.1546 0.042 Uiso 1 1 calc R . .
P1 P 0.72802(13) 0.16031(11) 0.45472(6) 0.0384(3) Uani 1 1 d . . .
F11 F 0.6169(3) 0.1042(2) 0.48969(14) 0.0498(8) Uani 1 1 d . . .
F12 F 0.7565(3) 0.0389(3) 0.45513(16) 0.0643(9) Uani 1 1 d . . .
F13 F 0.8277(3) 0.2241(3) 0.52474(15) 0.0643(9) Uani 1 1 d . . .
F14 F 0.6936(3) 0.2795(2) 0.45259(15) 0.0537(8) Uani 1 1 d . . .
F15 F 0.6194(3) 0.0974(3) 0.38486(14) 0.0652(9) Uani 1 1 d . . .
F16 F 0.8349(3) 0.2150(3) 0.41818(15) 0.0575(8) Uani 1 1 d . . .
P2 P 0.57195(13) 0.22248(10) 0.90871(6) 0.0363(3) Uani 1 1 d . . .
F21 F 0.4415(3) 0.1385(3) 0.92203(15) 0.0647(10) Uani 1 1 d . . .
F22 F 0.6473(4) 0.1449(3) 0.94332(14) 0.0630(9) Uani 1 1 d . . .
F23 F 0.6124(3) 0.3137(2) 0.97810(13) 0.0542(8) Uani 1 1 d . . .
F24 F 0.4984(3) 0.3014(2) 0.87339(14) 0.0455(7) Uani 1 1 d . . .
F25 F 0.5327(3) 0.1317(2) 0.83969(12) 0.0406(7) Uani 1 1 d . . .
F26 F 0.7019(3) 0.3083(2) 0.89469(13) 0.0437(7) Uani 1 1 d . . .
C51 C 0.9012(5) 0.5122(4) 0.4051(2) 0.0423(13) Uani 1 1 d . . .
H51A H 0.8767 0.4352 0.4210 0.063 Uiso 1 1 calc R . .
H51B H 0.8280 0.5389 0.3968 0.063 Uiso 1 1 calc R . .
H51C H 0.9755 0.5755 0.4383 0.063 Uiso 1 1 calc R . .
C52 C 0.9361(5) 0.4929(4) 0.3440(2) 0.0370(12) Uani 1 1 d . . .
N53 N 0.9647(4) 0.4786(4) 0.2970(2) 0.0497(11) Uani 1 1 d . . .
C61 C 0.1965(6) 0.1814(5) 0.8087(3) 0.0682(18) Uani 1 1 d . . .
H61A H 0.2165 0.2205 0.7723 0.102 Uiso 1 1 calc R . .
H61B H 0.1124 0.1126 0.7927 0.102 Uiso 1 1 calc R . .
H61C H 0.2638 0.1509 0.8269 0.102 Uiso 1 1 calc R . .
C62 C 0.1916(5) 0.2711(5) 0.8599(3) 0.0462(14) Uani 1 1 d . . .
N63 N 0.1889(5) 0.3421(5) 0.8994(2) 0.0608(14) Uani 1 1 d . . .
C72 C 0.8128(7) 0.7870(6) 0.3686(3) 0.0734(19) Uani 1 1 d . . .
H72A H 0.7474 0.8121 0.3414 0.088 Uiso 1 1 calc R . .
H72B H 0.8349 0.7320 0.3391 0.088 Uiso 1 1 calc R . .
C73 C 0.9281(6) 0.8949(6) 0.4024(4) 0.077(2) Uani 1 1 d . . .
H73A H 0.9065 0.9484 0.4324 0.116 Uiso 1 1 calc R . .
H73B H 0.9612 0.9397 0.3701 0.116 Uiso 1 1 calc R . .
H73C H 0.9944 0.8697 0.4276 0.116 Uiso 1 1 calc R . .
O73 O 0.75950(14) 0.7219(2) 0.41527(19) 0.0666(11) Uani 1 1 d D . .
H73 H 0.6993(19) 0.6529(14) 0.408(2) 0.080 Uiso 1 1 d D . .

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
Cu1 0.0272(4) 0.0310(4) 0.0256(4) -0.0004(3) 0.0095(3) 0.0090(3)
Cu2 0.0285(4) 0.0324(4) 0.0279(4) 0.0039(3) 0.0130(3) 0.0103(3)
N1 0.024(2) 0.033(2) 0.025(2) 0.0020(16) 0.0055(17) 0.0106(17)
N2 0.023(2) 0.030(2) 0.027(2) -0.0013(16) 0.0051(16) 0.0127(17)
N3 0.025(2) 0.031(2) 0.029(2) 0.0024(16) 0.0089(17) 0.0113(17)
N4 0.027(2) 0.0232(18) 0.028(2) 0.0017(15) 0.0110(17) 0.0079(16)
N5 0.023(2) 0.037(2) 0.032(2) 0.0059(17) 0.0107(18) 0.0092(18)
N6 0.028(2) 0.0266(19) 0.027(2) 0.0001(15) 0.0074(17) 0.0093(17)
N7 0.024(2) 0.0230(18) 0.030(2) -0.0006(15) 0.0091(17) 0.0061(16)
N8 0.021(2) 0.0321(19) 0.028(2) 0.0033(16) 0.0077(16) 0.0081(17)
N9 0.023(2) 0.038(2) 0.027(2) 0.0042(17) 0.0059(17) 0.0124(18)
N10 0.029(2) 0.034(2) 0.033(2) 0.0073(17) 0.0127(18) 0.0159(18)
O1 0.0299(19) 0.0310(18) 0.045(2) 0.0032(14) 0.0155(16) 0.0047(16)
O2 0.026(2) 0.0469(19) 0.041(2) -0.0073(15) 0.0031(16) 0.0111(17)
O3 0.0340(19) 0.0377(18) 0.0306(18) -0.0025(15) 0.0085(15) 0.0091(16)
O4 0.026(2) 0.054(2) 0.0366(19) 0.0038(16) 0.0077(16) 0.0044(17)
C1 0.030(3) 0.031(2) 0.030(3) 0.003(2) 0.008(2) 0.013(2)
C2 0.031(3) 0.037(3) 0.039(3) 0.009(2) 0.008(2) 0.011(2)
C3 0.038(3) 0.035(3) 0.032(3) -0.006(2) 0.004(2) 0.017(2)
C4 0.030(3) 0.041(3) 0.024(2) -0.004(2) 0.004(2) 0.014(2)
C5 0.027(3) 0.037(3) 0.026(3) 0.001(2) 0.006(2) 0.018(2)
C6 0.023(3) 0.038(3) 0.031(3) 0.002(2) 0.007(2) 0.015(2)
C7 0.039(3) 0.043(3) 0.029(3) 0.000(2) 0.013(2) 0.015(2)
C8 0.032(3) 0.047(3) 0.033(3) 0.008(2) 0.015(2) 0.019(2)
C9 0.034(3) 0.042(3) 0.037(3) 0.013(2) 0.019(2) 0.017(2)
C10 0.027(3) 0.032(3) 0.040(3) 0.007(2) 0.012(2) 0.017(2)
C11 0.022(3) 0.039(3) 0.035(3) 0.002(2) 0.008(2) 0.013(2)
C12 0.028(3) 0.029(2) 0.029(3) 0.001(2) 0.004(2) 0.014(2)
C13 0.026(3) 0.025(2) 0.031(3) -0.0009(19) 0.004(2) 0.008(2)
C14 0.036(3) 0.028(2) 0.032(3) 0.000(2) 0.003(2) 0.009(2)
C15 0.046(3) 0.032(2) 0.023(2) 0.0031(19) 0.005(2) 0.014(2)
C16 0.047(3) 0.029(2) 0.031(3) 0.003(2) 0.018(2) 0.015(2)
C17 0.034(3) 0.021(2) 0.032(3) 0.0053(18) 0.015(2) 0.010(2)
C18 0.027(3) 0.024(2) 0.028(3) 0.0054(18) 0.011(2) 0.006(2)
C19 0.039(3) 0.031(2) 0.036(3) 0.003(2) 0.021(2) 0.008(2)
C20 0.035(3) 0.035(3) 0.061(4) 0.007(2) 0.029(3) 0.014(2)
C21 0.028(3) 0.052(3) 0.069(4) 0.017(3) 0.015(3) 0.022(3)
C22 0.035(3) 0.051(3) 0.044(3) 0.012(2) 0.012(3) 0.020(3)
C23 0.030(3) 0.038(3) 0.036(3) 0.008(2) 0.012(2) 0.017(2)
C24 0.030(3) 0.046(3) 0.040(3) 0.011(2) 0.010(2) 0.019(2)
C25 0.032(3) 0.051(3) 0.030(3) 0.010(2) 0.000(2) 0.015(2)
C26 0.036(3) 0.039(3) 0.029(3) 0.011(2) 0.014(2) 0.013(2)
C27 0.030(3) 0.022(2) 0.028(3) 0.0050(18) 0.008(2) 0.008(2)
C28 0.032(3) 0.022(2) 0.026(3) -0.0013(18) 0.008(2) 0.009(2)
C29 0.035(3) 0.026(2) 0.025(2) 0.0006(18) 0.008(2) 0.011(2)
C30 0.033(3) 0.030(2) 0.038(3) 0.006(2) 0.023(2) 0.011(2)
C31 0.027(3) 0.028(2) 0.035(3) 0.005(2) 0.013(2) 0.009(2)
C32 0.024(3) 0.025(2) 0.030(3) -0.0011(18) 0.008(2) 0.005(2)
C33 0.024(3) 0.034(2) 0.032(3) 0.000(2) 0.005(2) 0.013(2)
C34 0.023(3) 0.044(3) 0.026(3) 0.003(2) 0.006(2) 0.015(2)
C35 0.027(3) 0.039(3) 0.032(3) 0.007(2) 0.008(2) 0.018(2)
C36 0.030(3) 0.047(3) 0.025(3) 0.001(2) 0.005(2) 0.016(2)
C37 0.035(3) 0.056(3) 0.026(3) 0.009(2) 0.006(2) 0.021(3)
C38 0.025(3) 0.046(3) 0.033(3) 0.014(2) 0.008(2) 0.015(2)
C39 0.024(3) 0.038(3) 0.032(3) 0.010(2) 0.011(2) 0.016(2)
C40 0.025(3) 0.039(3) 0.034(3) 0.014(2) 0.014(2) 0.019(2)
C41 0.035(3) 0.043(3) 0.042(3) 0.016(2) 0.020(2) 0.018(2)
C42 0.034(3) 0.035(3) 0.055(3) 0.013(2) 0.018(3) 0.014(2)
C43 0.036(3) 0.032(3) 0.047(3) 0.006(2) 0.016(2) 0.013(2)
C44 0.038(3) 0.038(3) 0.035(3) 0.006(2) 0.014(2) 0.020(2)
P1 0.0479(8) 0.0349(7) 0.0354(7) 0.0058(5) 0.0209(6) 0.0138(6)
F11 0.0552(19) 0.0430(15) 0.0532(18) 0.0100(13) 0.0320(15) 0.0103(14)
F12 0.089(3) 0.0555(18) 0.081(2) 0.0305(16) 0.054(2) 0.0434(18)
F13 0.045(2) 0.071(2) 0.056(2) 0.0088(16) 0.0017(16) 0.0062(16)
F14 0.0504(19) 0.0463(16) 0.074(2) 0.0188(15) 0.0310(16) 0.0197(15)
F15 0.071(2) 0.0584(18) 0.0412(18) 0.0094(14) 0.0108(16) -0.0023(17)
F16 0.060(2) 0.0596(18) 0.074(2) 0.0254(16) 0.0472(18) 0.0265(16)
P2 0.0489(8) 0.0302(6) 0.0319(7) 0.0031(5) 0.0182(6) 0.0142(6)
F21 0.081(2) 0.0505(17) 0.058(2) 0.0046(15) 0.0476(18) 0.0026(16)
F22 0.102(3) 0.0465(16) 0.0412(18) 0.0069(14) 0.0067(17) 0.0383(18)
F23 0.076(2) 0.0464(16) 0.0384(17) -0.0048(13) 0.0229(16) 0.0212(16)
F24 0.0421(17) 0.0411(15) 0.0544(18) 0.0044(13) 0.0132(14) 0.0190(13)
F25 0.0473(17) 0.0364(14) 0.0346(15) -0.0006(11) 0.0171(13) 0.0105(13)
F26 0.0347(16) 0.0471(15) 0.0422(16) 0.0027(13) 0.0096(13) 0.0097(13)
C51 0.044(3) 0.047(3) 0.035(3) 0.005(2) 0.016(2) 0.015(3)
C52 0.033(3) 0.039(3) 0.038(3) 0.007(2) 0.011(2) 0.011(2)
N53 0.053(3) 0.058(3) 0.047(3) 0.013(2) 0.023(2) 0.025(2)
C61 0.055(4) 0.061(4) 0.062(4) -0.018(3) 0.007(3) 0.004(3)
C62 0.028(3) 0.054(3) 0.038(3) 0.004(3) 0.004(2) -0.002(3)
N63 0.055(3) 0.075(3) 0.043(3) -0.004(3) 0.017(2) 0.015(3)
C72 0.066(5) 0.083(5) 0.069(4) 0.012(4) 0.024(4) 0.023(4)
C73 0.065(5) 0.063(4) 0.098(5) -0.006(4) 0.032(4) 0.019(4)
O73 0.072(3) 0.061(2) 0.068(3) 0.017(2) 0.035(2) 0.017(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . . 1.943(4) Y
Cu1 N7 . . 2.027(3) Y
Cu1 N1 . . 2.051(3) Y
Cu1 N3 . . 2.083(3) Y
Cu1 N6 . . 2.221(4) Y
Cu2 N9 . . 1.943(4) Y
Cu2 N4 . . 2.071(4) Y
Cu2 N10 . . 2.071(4) Y
Cu2 N8 . . 2.086(3) Y
Cu2 N5 . . 2.194(4) Y
N1 C1 . . 1.343(5) Y
N1 C5 . . 1.355(5) Y
N2 C6 . . 1.329(5) Y
N2 C10 . . 1.342(5) Y
N3 C12 . . 1.388(5) Y
N3 C11 . . 1.389(6) Y
N4 C13 . . 1.344(6) Y
N4 C17 . . 1.370(5) Y
N5 C22 . . 1.334(6) Y
N5 C18 . . 1.359(5) Y
N6 C23 . . 1.329(6) Y
N6 C27 . . 1.356(5) Y
N7 C32 . . 1.349(6) Y
N7 C28 . . 1.349(6) Y
N8 C34 . . 1.381(5) Y
N8 C33 . . 1.384(6) Y
N9 C35 . . 1.334(5) Y
N9 C39 . . 1.343(5) Y
N10 C44 . . 1.335(5) Y
N10 C40 . . 1.368(6) Y
O1 C11 . . 1.220(5) Y
O2 C12 . . 1.220(5) Y
O3 C34 . . 1.227(5) Y
O4 C33 . . 1.225(5) Y
C1 C2 . . 1.387(6) Y
C1 H1 . . 0.95 ?
C2 C3 . . 1.376(6) Y
C2 H2 . . 0.95 ?
C3 C4 . . 1.386(7) Y
C3 H3 . . 0.95 ?
C4 C5 . . 1.372(6) Y
C4 H4 . . 0.95 ?
C5 C6 . . 1.495(6) Y
C6 C7 . . 1.389(6) Y
C7 C8 . . 1.383(6) Y
C7 H7 . . 0.95 ?
C8 C9 . . 1.390(6) Y
C8 H8 . . 0.95 ?
C9 C10 . . 1.371(6) Y
C9 H9 . . 0.95 ?
C10 C11 . . 1.499(6) Y
C12 C13 . . 1.513(6) Y
C13 C14 . . 1.387(6) Y
C14 C15 . . 1.376(7) Y
C14 H14 . . 0.95 ?
C15 C16 . . 1.370(7) Y
C15 H15 . . 0.95 ?
C16 C17 . . 1.392(6) Y
C16 H16 . . 0.95 ?
C17 C18 . . 1.464(6) Y
C18 C19 . . 1.382(6) Y
C19 C20 . . 1.371(7) Y
C19 H19 . . 0.95 ?
C20 C21 . . 1.373(7) Y
C20 H20 . . 0.95 ?
C21 C22 . . 1.390(7) Y
C21 H21 . . 0.95 ?
C22 H22 . . 0.95 ?
C23 C24 . . 1.389(7) Y
C23 H23 . . 0.95 ?
C24 C25 . . 1.383(7) Y
C24 H24 . . 0.95 ?
C25 C26 . . 1.375(7) Y
C25 H25 . . 0.95 ?
C26 C27 . . 1.384(6) Y
C26 H26 . . 0.95 ?
C27 C28 . . 1.478(6) Y
C28 C29 . . 1.402(6) Y
C29 C30 . . 1.361(6) Y
C29 H29 . . 0.95 ?
C30 C31 . . 1.392(6) Y
C30 H30 . . 0.95 ?
C31 C32 . . 1.388(6) Y
C31 H31 . . 0.95 ?
C32 C33 . . 1.500(6) Y
C34 C35 . . 1.506(6) Y
C35 C36 . . 1.397(6) Y
C36 C37 . . 1.384(7) Y
C36 H36 . . 0.95 ?
C37 C38 . . 1.386(6) Y
C37 H37 . . 0.95 ?
C38 C39 . . 1.383(6) Y
C38 H38 . . 0.95 ?
C39 C40 . . 1.472(6) Y
C40 C41 . . 1.393(6) Y
C41 C42 . . 1.372(6) Y
C41 H41 . . 0.95 ?
C42 C43 . . 1.390(7) Y
C42 H42 . . 0.95 ?
C43 C44 . . 1.389(6) Y
C43 H43 . . 0.95 ?
C44 H44 . . 0.95 ?
P1 F13 . . 1.579(3) Y
P1 F12 . . 1.579(3) Y
P1 F16 . . 1.591(3) Y
P1 F14 . . 1.592(3) Y
P1 F11 . . 1.607(3) Y
P1 F15 . . 1.614(3) Y
P2 F22 . . 1.593(3) Y
P2 F21 . . 1.595(3) Y
P2 F25 . . 1.596(3) Y
P2 F24 . . 1.598(3) Y
P2 F23 . . 1.603(3) Y
P2 F26 . . 1.604(3) Y
C51 C52 . . 1.466(7) Y
C51 H51a . . 0.98 ?
C51 H51b . . 0.98 ?
C51 H51c . . 0.98 ?
C52 N53 . . 1.137(6) Y
C61 C62 . . 1.463(8) Y
C61 H61a . . 0.98 ?
C61 H61b . . 0.98 ?
C61 H61c . . 0.98 ?
C62 N63 . . 1.136(6) Y
C72 O73 . . 1.442(7) Y
C72 C73 . . 1.451(8) Y
C72 H72a . . 0.99 ?
C72 H72b . . 0.99 ?
C73 H73a . . 0.98 ?
C73 H73b . . 0.98 ?
C73 H73c . . 0.98 ?
O73 H73 . . 0.84(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 CU1 N7 . . . 163.16(15) Y
N2 CU1 N1 . . . 79.71(14) Y
N7 CU1 N1 . . . 95.79(13) Y
N2 CU1 N3 . . . 79.83(14) Y
N7 CU1 N3 . . . 103.08(13) Y
N1 CU1 N3 . . . 159.38(14) Y
N2 CU1 N6 . . . 119.42(14) Y
N7 CU1 N6 . . . 77.31(14) Y
N1 CU1 N6 . . . 101.40(13) Y
N3 CU1 N6 . . . 90.91(13) Y
N9 CU2 N4 . . . 158.82(15) Y
N9 CU2 N10 . . . 79.33(14) Y
N4 CU2 N10 . . . 91.51(14) Y
N9 CU2 N8 . . . 79.35(14) Y
N4 CU2 N8 . . . 107.82(13) Y
N10 CU2 N8 . . . 158.57(14) Y
N9 CU2 N5 . . . 123.65(15) Y
N4 CU2 N5 . . . 76.68(14) Y
N10 CU2 N5 . . . 101.24(13) Y
N8 CU2 N5 . . . 92.37(13) Y
C1 N1 C5 . . . 118.1(4) Y
C1 N1 CU1 . . . 127.9(3) Y
C5 N1 CU1 . . . 114.0(3) Y
C6 N2 C10 . . . 121.0(4) Y
C6 N2 CU1 . . . 119.3(3) Y
C10 N2 CU1 . . . 119.6(3) Y
C12 N3 C11 . . . 116.5(4) Y
C12 N3 CU1 . . . 123.4(3) Y
C11 N3 CU1 . . . 113.3(3) Y
C13 N4 C17 . . . 118.6(4) Y
C13 N4 CU2 . . . 123.3(3) Y
C17 N4 CU2 . . . 117.5(3) Y
C22 N5 C18 . . . 118.6(4) Y
C22 N5 CU2 . . . 127.0(3) Y
C18 N5 CU2 . . . 114.3(3) Y
C23 N6 C27 . . . 118.6(4) Y
C23 N6 CU1 . . . 127.9(3) Y
C27 N6 CU1 . . . 111.4(3) Y
C32 N7 C28 . . . 120.3(4) Y
C32 N7 CU1 . . . 121.7(3) Y
C28 N7 CU1 . . . 118.0(3) Y
C34 N8 C33 . . . 118.3(3) Y
C34 N8 CU2 . . . 114.2(3) Y
C33 N8 CU2 . . . 123.3(3) Y
C35 N9 C39 . . . 120.9(4) Y
C35 N9 CU2 . . . 119.5(3) Y
C39 N9 CU2 . . . 119.4(3) Y
C44 N10 C40 . . . 118.6(4) Y
C44 N10 CU2 . . . 127.8(3) Y
C40 N10 CU2 . . . 113.5(3) Y
N1 C1 C2 . . . 122.5(4) Y
N1 C1 H1 . . . 118.7 ?
C2 C1 H1 . . . 118.7 ?
C3 C2 C1 . . . 118.5(4) Y
C3 C2 H2 . . . 120.8 ?
C1 C2 H2 . . . 120.8 ?
C2 C3 C4 . . . 119.7(4) Y
C2 C3 H3 . . . 120.1 ?
C4 C3 H3 . . . 120.1 ?
C5 C4 C3 . . . 118.7(4) Y
C5 C4 H4 . . . 120.6 ?
C3 C4 H4 . . . 120.6 ?
N1 C5 C4 . . . 122.4(4) Y
N1 C5 C6 . . . 113.9(4) Y
C4 C5 C6 . . . 123.7(4) Y
N2 C6 C7 . . . 120.7(4) Y
N2 C6 C5 . . . 112.9(4) Y
C7 C6 C5 . . . 126.5(4) Y
C8 C7 C6 . . . 118.6(4) Y
C8 C7 H7 . . . 120.7 ?
C6 C7 H7 . . . 120.7 ?
C7 C8 C9 . . . 120.2(4) Y
C7 C8 H8 . . . 119.9 ?
C9 C8 H8 . . . 119.9 ?
C10 C9 C8 . . . 118.0(4) Y
C10 C9 H9 . . . 121 ?
C8 C9 H9 . . . 121 ?
N2 C10 C9 . . . 121.7(4) Y
N2 C10 C11 . . . 113.9(4) Y
C9 C10 C11 . . . 124.4(4) Y
O1 C11 N3 . . . 126.8(4) Y
O1 C11 C10 . . . 120.2(4) Y
N3 C11 C10 . . . 112.8(4) Y
O2 C12 N3 . . . 125.9(4) Y
O2 C12 C13 . . . 118.4(4) Y
N3 C12 C13 . . . 115.7(4) Y
N4 C13 C14 . . . 122.8(4) Y
N4 C13 C12 . . . 118.2(4) Y
C14 C13 C12 . . . 118.8(4) Y
C15 C14 C13 . . . 118.7(5) Y
C15 C14 H14 . . . 120.7 ?
C13 C14 H14 . . . 120.7 ?
C16 C15 C14 . . . 119.1(4) Y
C16 C15 H15 . . . 120.4 ?
C14 C15 H15 . . . 120.4 ?
C15 C16 C17 . . . 120.8(4) Y
C15 C16 H16 . . . 119.6 ?
C17 C16 H16 . . . 119.6 ?
N4 C17 C16 . . . 119.9(4) Y
N4 C17 C18 . . . 116.2(4) Y
C16 C17 C18 . . . 123.9(4) Y
N5 C18 C19 . . . 121.1(4) Y
N5 C18 C17 . . . 115.1(4) Y
C19 C18 C17 . . . 123.9(4) Y
C20 C19 C18 . . . 120.1(5) Y
C20 C19 H19 . . . 119.9 ?
C18 C19 H19 . . . 119.9 ?
C19 C20 C21 . . . 118.7(4) Y
C19 C20 H20 . . . 120.7 ?
C21 C20 H20 . . . 120.7 ?
C20 C21 C22 . . . 119.3(5) Y
C20 C21 H21 . . . 120.4 ?
C22 C21 H21 . . . 120.4 ?
N5 C22 C21 . . . 122.1(5) Y
N5 C22 H22 . . . 118.9 ?
C21 C22 H22 . . . 118.9 ?
N6 C23 C24 . . . 123.1(4) Y
N6 C23 H23 . . . 118.5 ?
C24 C23 H23 . . . 118.5 ?
C25 C24 C23 . . . 117.8(5) Y
C25 C24 H24 . . . 121.1 ?
C23 C24 H24 . . . 121.1 ?
C26 C25 C24 . . . 119.8(4) Y
C26 C25 H25 . . . 120.1 ?
C24 C25 H25 . . . 120.1 ?
C25 C26 C27 . . . 119.1(4) Y
C25 C26 H26 . . . 120.4 ?
C27 C26 H26 . . . 120.4 ?
N6 C27 C26 . . . 121.5(4) Y
N6 C27 C28 . . . 115.0(4) Y
C26 C27 C28 . . . 123.6(4) Y
N7 C28 C29 . . . 119.6(4) Y
N7 C28 C27 . . . 116.4(4) Y
C29 C28 C27 . . . 124.0(4) Y
C30 C29 C28 . . . 120.1(4) Y
C30 C29 H29 . . . 119.9 ?
C28 C29 H29 . . . 119.9 ?
C29 C30 C31 . . . 119.9(4) Y
C29 C30 H30 . . . 120 ?
C31 C30 H30 . . . 120 ?
C32 C31 C30 . . . 118.1(4) Y
C32 C31 H31 . . . 121 ?
C30 C31 H31 . . . 121 ?
N7 C32 C31 . . . 121.7(4) Y
N7 C32 C33 . . . 117.9(4) Y
C31 C32 C33 . . . 120.4(4) Y
O4 C33 N8 . . . 126.6(4) Y
O4 C33 C32 . . . 118.5(4) Y
N8 C33 C32 . . . 114.8(4) Y
O3 C34 N8 . . . 127.8(4) Y
O3 C34 C35 . . . 120.5(4) Y
N8 C34 C35 . . . 111.5(4) Y
N9 C35 C36 . . . 121.3(4) Y
N9 C35 C34 . . . 114.6(4) Y
C36 C35 C34 . . . 124.1(4) Y
C37 C36 C35 . . . 118.0(4) Y
C37 C36 H36 . . . 121 ?
C35 C36 H36 . . . 121 ?
C36 C37 C38 . . . 120.0(4) Y
C36 C37 H37 . . . 120 ?
C38 C37 H37 . . . 120 ?
C39 C38 C37 . . . 119.0(4) Y
C39 C38 H38 . . . 120.5 ?
C37 C38 H38 . . . 120.5 ?
N9 C39 C38 . . . 120.7(4) Y
N9 C39 C40 . . . 113.4(4) Y
C38 C39 C40 . . . 125.9(4) Y
N10 C40 C41 . . . 121.0(4) Y
N10 C40 C39 . . . 114.1(4) Y
C41 C40 C39 . . . 124.8(4) Y
C42 C41 C40 . . . 119.6(4) Y
C42 C41 H41 . . . 120.2 ?
C40 C41 H41 . . . 120.2 ?
C41 C42 C43 . . . 119.5(4) Y
C41 C42 H42 . . . 120.3 ?
C43 C42 H42 . . . 120.3 ?
C44 C43 C42 . . . 118.4(4) Y
C44 C43 H43 . . . 120.8 ?
C42 C43 H43 . . . 120.8 ?
N10 C44 C43 . . . 122.9(4) Y
N10 C44 H44 . . . 118.5 ?
C43 C44 H44 . . . 118.5 ?
F13 P1 F12 . . . 92.3(2) Y
F13 P1 F16 . . . 92.36(18) Y
F12 P1 F16 . . . 91.71(17) Y
F13 P1 F14 . . . 89.64(18) Y
F12 P1 F14 . . . 177.7(2) Y
F16 P1 F14 . . . 89.36(16) Y
F13 P1 F11 . . . 89.21(17) Y
F12 P1 F11 . . . 88.66(16) Y
F16 P1 F11 . . . 178.37(19) Y
F14 P1 F11 . . . 90.21(16) Y
F13 P1 F15 . . . 176.4(2) Y
F12 P1 F15 . . . 89.96(19) Y
F16 P1 F15 . . . 90.40(17) Y
F14 P1 F15 . . . 88.04(18) Y
F11 P1 F15 . . . 88.01(17) Y
F22 P2 F21 . . . 90.86(19) Y
F22 P2 F25 . . . 90.19(15) Y
F21 P2 F25 . . . 89.56(15) Y
F22 P2 F24 . . . 178.96(19) Y
F21 P2 F24 . . . 90.14(18) Y
F25 P2 F24 . . . 89.52(15) Y
F22 P2 F23 . . . 89.53(17) Y
F21 P2 F23 . . . 90.73(16) Y
F25 P2 F23 . . . 179.59(17) Y
F24 P2 F23 . . . 90.76(16) Y
F22 P2 F26 . . . 90.10(18) Y
F21 P2 F26 . . . 179.0(2) Y
F25 P2 F26 . . . 90.40(14) Y
F24 P2 F26 . . . 88.91(15) Y
F23 P2 F26 . . . 89.31(15) Y
C52 C51 H51A . . . 109.5 ?
C52 C51 H51B . . . 109.5 ?
H51A C51 H51B . . . 109.5 ?
C52 C51 H51C . . . 109.5 ?
H51A C51 H51C . . . 109.5 ?
H51B C51 H51C . . . 109.5 ?
N53 C52 C51 . . . 179.2(6) Y
C62 C61 H61A . . . 109.5 ?
C62 C61 H61B . . . 109.5 ?
H61A C61 H61B . . . 109.5 ?
C62 C61 H61C . . . 109.5 ?
H61A C61 H61C . . . 109.5 ?
H61B C61 H61C . . . 109.5 ?
N63 C62 C61 . . . 179.1(6) Y
O73 C72 C73 . . . 110.5(5) Y
O73 C72 H72A . . . 109.5 ?
C73 C72 H72A . . . 109.5 ?
O73 C72 H72B . . . 109.5 ?
C73 C72 H72B . . . 109.5 ?
H72A C72 H72B . . . 108.1 ?
C72 C73 H73A . . . 109.5 ?
C72 C73 H73B . . . 109.5 ?
H73A C73 H73B . . . 109.5 ?
C72 C73 H73C . . . 109.5 ?
H73A C73 H73C . . . 109.5 ?
H73B C73 H73C . . . 109.5 ?
C72 O73 H73 . . . 128(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 CU1 N1 C1 . . . . -176.5(4) N
N7 CU1 N1 C1 . . . . 19.9(4) N
N3 CU1 N1 C1 . . . . 176.1(4) N
N6 CU1 N1 C1 . . . . -58.3(4) N
N2 CU1 N1 C5 . . . . 2.0(3) N
N7 CU1 N1 C5 . . . . -161.7(3) N
N3 CU1 N1 C5 . . . . -5.4(6) N
N6 CU1 N1 C5 . . . . 120.2(3) N
N7 CU1 N2 C6 . . . . 71.8(6) N
N1 CU1 N2 C6 . . . . -3.9(3) N
N3 CU1 N2 C6 . . . . 173.4(3) N
N6 CU1 N2 C6 . . . . -101.3(3) N
N7 CU1 N2 C10 . . . . -103.8(5) N
N1 CU1 N2 C10 . . . . -179.5(4) N
N3 CU1 N2 C10 . . . . -2.2(3) N
N6 CU1 N2 C10 . . . . 83.1(3) N
N2 CU1 N3 C12 . . . . 156.0(4) N
N7 CU1 N3 C12 . . . . -40.9(4) N
N1 CU1 N3 C12 . . . . 163.4(4) N
N6 CU1 N3 C12 . . . . 36.3(3) N
N2 CU1 N3 C11 . . . . 6.1(3) N
N7 CU1 N3 C11 . . . . 169.2(3) N
N1 CU1 N3 C11 . . . . 13.5(6) N
N6 CU1 N3 C11 . . . . -113.7(3) N
N9 CU2 N4 C13 . . . . 8.9(6) N
N10 CU2 N4 C13 . . . . 72.5(3) N
N8 CU2 N4 C13 . . . . -98.1(3) N
N5 CU2 N4 C13 . . . . 173.7(3) N
N9 CU2 N4 C17 . . . . -161.8(4) N
N10 CU2 N4 C17 . . . . -98.2(3) N
N8 CU2 N4 C17 . . . . 91.2(3) N
N5 CU2 N4 C17 . . . . 3.0(3) N
N9 CU2 N5 C22 . . . . -8.2(4) N
N4 CU2 N5 C22 . . . . 178.3(4) N
N10 CU2 N5 C22 . . . . -92.8(4) N
N8 CU2 N5 C22 . . . . 70.5(4) N
N9 CU2 N5 C18 . . . . 173.9(3) N
N4 CU2 N5 C18 . . . . 0.4(3) N
N10 CU2 N5 C18 . . . . 89.3(3) N
N8 CU2 N5 C18 . . . . -107.3(3) N
N2 CU1 N6 C23 . . . . -6.6(4) N
N7 CU1 N6 C23 . . . . 175.4(4) N
N1 CU1 N6 C23 . . . . -91.1(4) N
N3 CU1 N6 C23 . . . . 72.2(4) N
N2 CU1 N6 C27 . . . . -169.7(3) N
N7 CU1 N6 C27 . . . . 12.4(3) N
N1 CU1 N6 C27 . . . . 105.8(3) N
N3 CU1 N6 C27 . . . . -90.8(3) N
N2 CU1 N7 C32 . . . . -2.6(7) N
N1 CU1 N7 C32 . . . . 70.8(3) N
N3 CU1 N7 C32 . . . . -100.8(3) N
N6 CU1 N7 C32 . . . . 171.2(3) N
N2 CU1 N7 C28 . . . . 178.5(4) N
N1 CU1 N7 C28 . . . . -108.1(3) N
N3 CU1 N7 C28 . . . . 80.3(3) N
N6 CU1 N7 C28 . . . . -7.6(3) N
N9 CU2 N8 C34 . . . . 6.5(3) N
N4 CU2 N8 C34 . . . . 165.9(3) N
N10 CU2 N8 C34 . . . . 12.4(6) N
N5 CU2 N8 C34 . . . . -117.3(3) N
N9 CU2 N8 C33 . . . . 163.2(4) N
N4 CU2 N8 C33 . . . . -37.3(4) N
N10 CU2 N8 C33 . . . . 169.2(4) N
N5 CU2 N8 C33 . . . . 39.4(4) N
N4 CU2 N9 C35 . . . . -113.7(4) N
N10 CU2 N9 C35 . . . . -179.4(4) N
N8 CU2 N9 C35 . . . . -1.6(3) N
N5 CU2 N9 C35 . . . . 84.1(4) N
N4 CU2 N9 C39 . . . . 62.0(6) N
N10 CU2 N9 C39 . . . . -3.7(3) N
N8 CU2 N9 C39 . . . . 174.1(3) N
N5 CU2 N9 C39 . . . . -100.2(3) N
N9 CU2 N10 C44 . . . . -179.3(4) N
N4 CU2 N10 C44 . . . . 19.9(4) N
N8 CU2 N10 C44 . . . . 174.7(4) N
N5 CU2 N10 C44 . . . . -56.8(4) N
N9 CU2 N10 C40 . . . . 3.9(3) N
N4 CU2 N10 C40 . . . . -156.9(3) N
N8 CU2 N10 C40 . . . . -2.1(6) N
N5 CU2 N10 C40 . . . . 126.4(3) N
C5 N1 C1 C2 . . . . 1.0(7) N
CU1 N1 C1 C2 . . . . 179.4(3) N
N1 C1 C2 C3 . . . . -0.2(7) N
C1 C2 C3 C4 . . . . -0.7(7) N
C2 C3 C4 C5 . . . . 0.7(7) N
C1 N1 C5 C4 . . . . -1.0(6) N
CU1 N1 C5 C4 . . . . -179.7(4) N
C1 N1 C5 C6 . . . . 178.6(4) N
CU1 N1 C5 C6 . . . . 0.0(5) N
C3 C4 C5 N1 . . . . 0.2(7) N
C3 C4 C5 C6 . . . . -179.4(4) N
C10 N2 C6 C7 . . . . 0.3(7) N
CU1 N2 C6 C7 . . . . -175.2(3) N
C10 N2 C6 C5 . . . . -179.5(4) N
CU1 N2 C6 C5 . . . . 4.9(5) N
N1 C5 C6 N2 . . . . -3.0(6) N
C4 C5 C6 N2 . . . . 176.6(4) N
N1 C5 C6 C7 . . . . 177.1(4) N
C4 C5 C6 C7 . . . . -3.2(7) N
N2 C6 C7 C8 . . . . -0.7(7) N
C5 C6 C7 C8 . . . . 179.1(4) N
C6 C7 C8 C9 . . . . -0.2(7) N
C7 C8 C9 C10 . . . . 1.5(7) N
C6 N2 C10 C9 . . . . 1.0(7) N
CU1 N2 C10 C9 . . . . 176.5(3) N
C6 N2 C10 C11 . . . . -177.4(4) N
CU1 N2 C10 C11 . . . . -1.9(5) N
C8 C9 C10 N2 . . . . -1.9(7) N
C8 C9 C10 C11 . . . . 176.3(4) N
C12 N3 C11 O1 . . . . 24.3(7) N
CU1 N3 C11 O1 . . . . 176.4(4) N
C12 N3 C11 C10 . . . . -160.7(4) N
CU1 N3 C11 C10 . . . . -8.6(5) N
N2 C10 C11 O1 . . . . -177.6(4) N
C9 C10 C11 O1 . . . . 4.0(7) N
N2 C10 C11 N3 . . . . 7.0(6) N
C9 C10 C11 N3 . . . . -171.4(4) N
C11 N3 C12 O2 . . . . 33.3(6) N
CU1 N3 C12 O2 . . . . -115.8(4) N
C11 N3 C12 C13 . . . . -149.8(4) N
CU1 N3 C12 C13 . . . . 61.2(5) N
C17 N4 C13 C14 . . . . -2.0(6) N
CU2 N4 C13 C14 . . . . -172.6(3) N
C17 N4 C13 C12 . . . . 173.3(4) N
CU2 N4 C13 C12 . . . . 2.6(5) N
O2 C12 C13 N4 . . . . -153.0(4) N
N3 C12 C13 N4 . . . . 29.9(6) N
O2 C12 C13 C14 . . . . 22.5(6) N
N3 C12 C13 C14 . . . . -154.7(4) N
N4 C13 C14 C15 . . . . -0.2(6) N
C12 C13 C14 C15 . . . . -175.4(4) N
C13 C14 C15 C16 . . . . 2.0(6) N
C14 C15 C16 C17 . . . . -1.7(7) N
C13 N4 C17 C16 . . . . 2.2(6) N
CU2 N4 C17 C16 . . . . 173.4(3) N
C13 N4 C17 C18 . . . . -177.0(3) N
CU2 N4 C17 C18 . . . . -5.8(5) N
C15 C16 C17 N4 . . . . -0.4(6) N
C15 C16 C17 C18 . . . . 178.8(4) N
C22 N5 C18 C19 . . . . 0.2(6) N
CU2 N5 C18 C19 . . . . 178.2(3) N
C22 N5 C18 C17 . . . . 178.5(4) N
CU2 N5 C18 C17 . . . . -3.5(4) N
N4 C17 C18 N5 . . . . 6.1(5) N
C16 C17 C18 N5 . . . . -173.1(4) N
N4 C17 C18 C19 . . . . -175.7(4) N
C16 C17 C18 C19 . . . . 5.1(7) N
N5 C18 C19 C20 . . . . 2.3(6) N
C17 C18 C19 C20 . . . . -175.8(4) N
C18 C19 C20 C21 . . . . -1.9(7) N
C19 C20 C21 C22 . . . . -0.9(7) N
C18 N5 C22 C21 . . . . -3.0(7) N
CU2 N5 C22 C21 . . . . 179.2(3) N
C20 C21 C22 N5 . . . . 3.4(8) N
C27 N6 C23 C24 . . . . 1.0(6) N
CU1 N6 C23 C24 . . . . -161.0(3) N
N6 C23 C24 C25 . . . . 0.3(7) N
C23 C24 C25 C26 . . . . -1.1(7) N
C24 C25 C26 C27 . . . . 0.6(7) N
C23 N6 C27 C26 . . . . -1.5(6) N
CU1 N6 C27 C26 . . . . 163.3(3) N
C23 N6 C27 C28 . . . . -179.8(4) N
CU1 N6 C27 C28 . . . . -14.9(4) N
C25 C26 C27 N6 . . . . 0.7(6) N
C25 C26 C27 C28 . . . . 178.8(4) N
C32 N7 C28 C29 . . . . 4.4(6) N
CU1 N7 C28 C29 . . . . -176.8(3) N
C32 N7 C28 C27 . . . . -176.8(4) N
CU1 N7 C28 C27 . . . . 2.1(5) N
N6 C27 C28 N7 . . . . 9.5(5) N
C26 C27 C28 N7 . . . . -168.8(4) N
N6 C27 C28 C29 . . . . -171.8(4) N
C26 C27 C28 C29 . . . . 10.0(6) N
N7 C28 C29 C30 . . . . -4.0(6) N
C27 C28 C29 C30 . . . . 177.2(4) N
C28 C29 C30 C31 . . . . 0.3(6) N
C29 C30 C31 C32 . . . . 3.0(6) N
C28 N7 C32 C31 . . . . -1.0(6) N
CU1 N7 C32 C31 . . . . -179.8(3) N
C28 N7 C32 C33 . . . . 178.3(4) N
CU1 N7 C32 C33 . . . . -0.6(5) N
C30 C31 C32 N7 . . . . -2.7(6) N
C30 C31 C32 C33 . . . . 178.0(4) N
C34 N8 C33 O4 . . . . 27.3(7) N
CU2 N8 C33 O4 . . . . -128.5(4) N
C34 N8 C33 C32 . . . . -153.3(4) N
CU2 N8 C33 C32 . . . . 50.9(5) N
N7 C32 C33 O4 . . . . -141.4(4) N
C31 C32 C33 O4 . . . . 37.9(6) N
N7 C32 C33 N8 . . . . 39.2(5) N
C31 C32 C33 N8 . . . . -141.5(4) N
C33 N8 C34 O3 . . . . 17.0(7) N
CU2 N8 C34 O3 . . . . 174.9(3) N
C33 N8 C34 C35 . . . . -167.6(4) N
CU2 N8 C34 C35 . . . . -9.6(4) N
C39 N9 C35 C36 . . . . -0.3(7) N
CU2 N9 C35 C36 . . . . 175.3(3) N
C39 N9 C35 C34 . . . . -178.9(4) N
CU2 N9 C35 C34 . . . . -3.2(5) N
O3 C34 C35 N9 . . . . -175.7(4) N
N8 C34 C35 N9 . . . . 8.5(5) N
O3 C34 C35 C36 . . . . 5.9(7) N
N8 C34 C35 C36 . . . . -170.0(4) N
N9 C35 C36 C37 . . . . -0.8(7) N
C34 C35 C36 C37 . . . . 177.5(4) N
C35 C36 C37 C38 . . . . 1.3(7) N
C36 C37 C38 C39 . . . . -0.6(7) N
C35 N9 C39 C38 . . . . 1.0(7) N
CU2 N9 C39 C38 . . . . -174.6(3) N
C35 N9 C39 C40 . . . . 178.4(4) N
CU2 N9 C39 C40 . . . . 2.8(5) N
C37 C38 C39 N9 . . . . -0.6(7) N
C37 C38 C39 C40 . . . . -177.6(4) N
C44 N10 C40 C41 . . . . -0.7(6) N
CU2 N10 C40 C41 . . . . 176.4(3) N
C44 N10 C40 C39 . . . . 179.3(4) N
CU2 N10 C40 C39 . . . . -3.6(5) N
N9 C39 C40 N10 . . . . 0.7(6) N
C38 C39 C40 N10 . . . . 177.9(4) N
N9 C39 C40 C41 . . . . -179.2(4) N
C38 C39 C40 C41 . . . . -2.0(7) N
N10 C40 C41 C42 . . . . 0.3(7) N
C39 C40 C41 C42 . . . . -179.8(4) N
C40 C41 C42 C43 . . . . 0.4(7) N
C41 C42 C43 C44 . . . . -0.6(7) N
C40 N10 C44 C43 . . . . 0.5(7) N
CU2 N10 C44 C43 . . . . -176.2(3) N
C42 C43 C44 N10 . . . . 0.2(7) N

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O73 H73 O3 0.84(2) 1.97(2) 2.813(2) 177(4) .

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        59.02
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.103