Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_audit_update_record             
;
2006-11-22 # Formatted by publCIF
;

_publ_contact_author_name        'Robert P. Houser'
_publ_contact_author_address     
;
Prof. Robert P. Houser
Department of Chemistry and Biochemistry
University of Oklahoma
620 Parrington Oval, Room 208
Norman, OK 73019-3051 USA
;
_publ_contact_author_email       houser@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_phone       1(405)3253551

loop_
_publ_author_name
_publ_author_address
L.Yang
; Department of Chemistry and Biochemistry
University of Oklahoma
620 Parrington Oval, Room 208
Norman, OK 73019-3051 USA
;
D.R.Powell
; Department of Chemistry and Biochemistry
University of Oklahoma
620 Parrington Oval, Room 208
Norman, OK 73019-3051 USA
;
R.P.Houser
; Department of Chemistry and Biochemistry
University of Oklahoma
620 Parrington Oval, Room 208
Norman, OK 73019-3051 USA
;

_publ_section_title              
;
Structural Variation in Copper(I) Complexes with Pyridylmethylamide Ligands
;
_publ_section_references         
;
Bruker (1998). <i>SMART</i> and <i>SAINT</i>, Bruker AXS, Inc., Madison,
Wisconsin, USA.

Sheldrick, G. M. (2002). <i>SADABS</i>. Version 2.03. University of
G\"ottingen, Germany

Sheldrick, G. M. (2000). <i>SHELXTL</i>. Version 6.10. Bruker AXS, Inc.,
Madison, Wisconsin, USA.
;
_publ_section_acknowledgements   
;
The authors wish to thank the National Science Foundation (CHE-0130835) and the
University of Oklahoma for funds to acquire the diffractometer and computers
used in this work.
;

#===END
data_compound_2_
_database_code_depnum_ccdc_archive 'CCDC 627605'
#data_bh5014m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H64 Cu2 N8 O4, 2(F6 P)'
_chemical_formula_sum            'C44 H64 Cu2 F12 N8 O4 P2'
_chemical_formula_weight         1186.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   15.2619(8)
_cell_length_b                   19.9179(11)
_cell_length_c                   18.4954(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1750(10)
_cell_angle_gamma                90.00
_cell_volume                     5277.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8398
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.24

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63533
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.29
_reflns_number_total             12791
_reflns_number_gt                11887
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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^)+(0.0450P)^2^+1.8064P] 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         12791
_refine_ls_number_parameters     661
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_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 0.441131(10) 0.591623(8) 0.774658(8) 0.02107(5) Uani 1 1 d U . .
Cu2 Cu 0.891322(11) 0.662228(8) 0.950741(9) 0.02400(5) Uani 1 1 d U . .
O1 O 0.57122(6) 0.53364(5) 0.77764(5) 0.0278(2) Uani 1 1 d U . .
O2 O 1.00258(7) 0.68108(5) 1.06078(5) 0.02739(19) Uani 1 1 d . . .
O3 O 0.75187(6) 0.69672(5) 0.96250(6) 0.0276(2) Uani 1 1 d U . .
O4 O 0.32438(6) 0.57707(5) 0.66378(5) 0.02566(19) Uani 1 1 d . . .
N1 N 0.40157(7) 0.52693(5) 0.83651(6) 0.02021(19) Uani 1 1 d . . .
N2 N 0.48840(7) 0.67902(5) 0.75839(6) 0.01970(19) Uani 1 1 d . . .
N3 N 0.20229(7) 0.55049(5) 0.70047(6) 0.0217(2) Uani 1 1 d . . .
H3D H 0.1463 0.5324 0.6868 0.026 Uiso 1 1 calc R . .
N4 N 0.86177(7) 0.56833(5) 0.95967(6) 0.02004(19) Uani 1 1 d . . .
N5 N 0.91334(7) 0.73658(5) 0.89096(6) 0.0212(2) Uani 1 1 d . . .
N6 N 0.61041(7) 0.72750(5) 0.96022(6) 0.0205(2) Uani 1 1 d . . .
H6C H 0.5767 0.7521 0.9803 0.025 Uiso 1 1 calc R . .
N7 N 0.70974(7) 0.53722(5) 0.76120(6) 0.0205(2) Uani 1 1 d . . .
H7A H 0.7440 0.5235 0.7344 0.025 Uiso 1 1 calc R . .
N8 N 1.11916(7) 0.72060(5) 1.02384(6) 0.0222(2) Uani 1 1 d . . .
H8B H 1.1726 0.7424 1.0383 0.027 Uiso 1 1 calc R . .
C1 C 0.52342(15) 0.42307(10) 0.67357(11) 0.0514(5) Uani 1 1 d . . .
H1A H 0.5663 0.3914 0.7090 0.077 Uiso 1 1 calc R . .
H1B H 0.4917 0.4008 0.6242 0.077 Uiso 1 1 calc R . .
H1C H 0.4770 0.4384 0.6956 0.077 Uiso 1 1 calc R . .
C2 C 0.51088(10) 0.53347(9) 0.60556(8) 0.0360(3) Uani 1 1 d . . .
H2A H 0.4633 0.5474 0.6270 0.054 Uiso 1 1 calc R . .
H2B H 0.4806 0.5119 0.5555 0.054 Uiso 1 1 calc R . .
H2C H 0.5458 0.5729 0.5990 0.054 Uiso 1 1 calc R . .
C3 C 0.65159(10) 0.46065(8) 0.62699(8) 0.0322(3) Uani 1 1 d . . .
H3A H 0.6974 0.4318 0.6641 0.048 Uiso 1 1 calc R . .
H3B H 0.6832 0.5000 0.6158 0.048 Uiso 1 1 calc R . .
H3C H 0.6211 0.4356 0.5793 0.048 Uiso 1 1 calc R . .
C4 C 0.57840(9) 0.48337(7) 0.66094(7) 0.0245(2) Uani 1 1 d . . .
C5 C 0.61942(8) 0.51984(6) 0.73784(7) 0.0201(2) Uani 1 1 d . . .
C6 C 0.75285(9) 0.57789(6) 0.82912(7) 0.0213(2) Uani 1 1 d . . .
H6A H 0.7058 0.6097 0.8347 0.026 Uiso 1 1 calc R . .
H6B H 0.8037 0.6046 0.8215 0.026 Uiso 1 1 calc R . .
C7 C 0.79254(8) 0.53810(6) 0.90286(7) 0.0189(2) Uani 1 1 d . . .
C8 C 0.75933(9) 0.47503(6) 0.91282(7) 0.0236(2) Uani 1 1 d . . .
H8A H 0.7098 0.4549 0.8724 0.028 Uiso 1 1 calc R . .
C9 C 0.79919(10) 0.44185(6) 0.98233(8) 0.0275(3) Uani 1 1 d . . .
H9A H 0.7765 0.3992 0.9906 0.033 Uiso 1 1 calc R . .
C10 C 0.87273(10) 0.47202(7) 1.03965(7) 0.0271(3) Uani 1 1 d . . .
H10A H 0.9028 0.4497 1.0871 0.032 Uiso 1 1 calc R . .
C11 C 0.90137(9) 0.53513(6) 1.02643(7) 0.0238(2) Uani 1 1 d . . .
H11A H 0.9511 0.5560 1.0661 0.029 Uiso 1 1 calc R . .
C12 C 0.25312(11) 0.51299(12) 0.52380(9) 0.0518(5) Uani 1 1 d . . .
H12A H 0.2916 0.4752 0.5511 0.078 Uiso 1 1 calc R . .
H12B H 0.2935 0.5510 0.5227 0.078 Uiso 1 1 calc R . .
H12C H 0.2169 0.4994 0.4710 0.078 Uiso 1 1 calc R . .
C13 C 0.12856(15) 0.59450(8) 0.52493(10) 0.0516(5) Uani 1 1 d . . .
H13A H 0.0908 0.5824 0.4720 0.077 Uiso 1 1 calc R . .
H13B H 0.1701 0.6318 0.5242 0.077 Uiso 1 1 calc R . .
H13C H 0.0874 0.6081 0.5530 0.077 Uiso 1 1 calc R . .
C14 C 0.12110(10) 0.47548(7) 0.56295(8) 0.0311(3) Uani 1 1 d . . .
H14A H 0.1569 0.4376 0.5925 0.047 Uiso 1 1 calc R . .
H14B H 0.0893 0.4616 0.5094 0.047 Uiso 1 1 calc R . .
H14C H 0.0747 0.4899 0.5855 0.047 Uiso 1 1 calc R . .
C15 C 0.18709(9) 0.53362(6) 0.56515(7) 0.0221(2) Uani 1 1 d . . .
C16 C 0.24419(8) 0.55504(6) 0.64767(7) 0.0190(2) Uani 1 1 d . . .
C17 C 0.24525(8) 0.57420(6) 0.77949(7) 0.0205(2) Uani 1 1 d . . .
H17A H 0.1956 0.5847 0.8009 0.025 Uiso 1 1 calc R . .
H17B H 0.2800 0.6162 0.7794 0.025 Uiso 1 1 calc R . .
C18 C 0.31119(8) 0.52313(6) 0.83063(6) 0.0194(2) Uani 1 1 d . . .
C19 C 0.27959(10) 0.47435(7) 0.86942(7) 0.0269(3) Uani 1 1 d . . .
H19A H 0.2152 0.4717 0.8631 0.032 Uiso 1 1 calc R . .
C20 C 0.34280(11) 0.42955(7) 0.91752(8) 0.0325(3) Uani 1 1 d . . .
H20A H 0.3226 0.3966 0.9454 0.039 Uiso 1 1 calc R . .
C21 C 0.43573(11) 0.43368(7) 0.92415(8) 0.0313(3) Uani 1 1 d . . .
H21A H 0.4805 0.4037 0.9567 0.038 Uiso 1 1 calc R . .
C22 C 0.46225(9) 0.48238(7) 0.88239(7) 0.0264(3) Uani 1 1 d . . .
H22A H 0.5259 0.4845 0.8862 0.032 Uiso 1 1 calc R . .
C23 C 0.67892(11) 0.82772(9) 1.07161(10) 0.0417(4) Uani 1 1 d . . .
H23A H 0.6451 0.8529 1.0248 0.063 Uiso 1 1 calc R . .
H23B H 0.7122 0.8591 1.1127 0.063 Uiso 1 1 calc R . .
H23C H 0.6346 0.8014 1.0877 0.063 Uiso 1 1 calc R . .
C24 C 0.82133(12) 0.82195(8) 1.03395(9) 0.0363(3) Uani 1 1 d . . .
H24A H 0.7900 0.8473 0.9867 0.054 Uiso 1 1 calc R . .
H24B H 0.8675 0.7916 1.0256 0.054 Uiso 1 1 calc R . .
H24C H 0.8528 0.8532 1.0758 0.054 Uiso 1 1 calc R . .
C25 C 0.79961(13) 0.73872(9) 1.12716(9) 0.0430(4) Uani 1 1 d . . .
H25A H 0.8431 0.7079 1.1156 0.064 Uiso 1 1 calc R . .
H25B H 0.7539 0.7129 1.1421 0.064 Uiso 1 1 calc R . .
H25C H 0.8343 0.7685 1.1695 0.064 Uiso 1 1 calc R . .
C26 C 0.74878(9) 0.78075(6) 1.05555(7) 0.0224(2) Uani 1 1 d . . .
C27 C 0.70427(8) 0.73189(6) 0.98933(7) 0.0190(2) Uani 1 1 d . . .
C28 C 0.56413(8) 0.68297(6) 0.89644(7) 0.0198(2) Uani 1 1 d . . .
H28A H 0.5039 0.6685 0.9004 0.024 Uiso 1 1 calc R . .
H28B H 0.6031 0.6424 0.9008 0.024 Uiso 1 1 calc R . .
C29 C 0.54599(8) 0.71434(6) 0.81821(7) 0.0181(2) Uani 1 1 d . . .
C30 C 0.58497(9) 0.77470(6) 0.80735(7) 0.0220(2) Uani 1 1 d . . .
H30A H 0.6251 0.7989 0.8503 0.026 Uiso 1 1 calc R . .
C31 C 0.56474(9) 0.79944(7) 0.73322(8) 0.0263(3) Uani 1 1 d . . .
H31A H 0.5915 0.8404 0.7247 0.032 Uiso 1 1 calc R . .
C32 C 0.50506(10) 0.76357(7) 0.67182(7) 0.0274(3) Uani 1 1 d . . .
H32A H 0.4896 0.7796 0.6206 0.033 Uiso 1 1 calc R . .
C33 C 0.46842(9) 0.70386(7) 0.68680(7) 0.0245(2) Uani 1 1 d . . .
H33A H 0.4273 0.6793 0.6447 0.029 Uiso 1 1 calc R . .
C34 C 1.08836(10) 0.77276(7) 1.19193(8) 0.0301(3) Uani 1 1 d . . .
H34A H 1.0245 0.7577 1.1837 0.045 Uiso 1 1 calc R . .
H34B H 1.0864 0.8148 1.1639 0.045 Uiso 1 1 calc R . .
H34C H 1.1214 0.7801 1.2471 0.045 Uiso 1 1 calc R . .
C35 C 1.23946(9) 0.74248(8) 1.17478(8) 0.0312(3) Uani 1 1 d . . .
H35A H 1.2717 0.7084 1.1550 0.047 Uiso 1 1 calc R . .
H35B H 1.2730 0.7491 1.2299 0.047 Uiso 1 1 calc R . .
H35C H 1.2375 0.7849 1.1474 0.047 Uiso 1 1 calc R . .
C36 C 1.14266(11) 0.65323(7) 1.20622(8) 0.0293(3) Uani 1 1 d . . .
H36A H 1.1735 0.6185 1.1861 0.044 Uiso 1 1 calc R . .
H36B H 1.0789 0.6390 1.1995 0.044 Uiso 1 1 calc R . .
H36C H 1.1776 0.6602 1.2611 0.044 Uiso 1 1 calc R . .
C37 C 1.13963(9) 0.71904(6) 1.16229(7) 0.0216(2) Uani 1 1 d . . .
C38 C 1.08147(8) 0.70552(6) 1.07759(7) 0.0205(2) Uani 1 1 d . . .
C39 C 1.07590(9) 0.70265(7) 0.94250(7) 0.0231(2) Uani 1 1 d . . .
H39A H 1.0479 0.6574 0.9391 0.028 Uiso 1 1 calc R . .
H39B H 1.1253 0.7000 0.9192 0.028 Uiso 1 1 calc R . .
C40 C 1.00167(9) 0.75070(6) 0.89577(7) 0.0203(2) Uani 1 1 d . . .
C41 C 1.02249(10) 0.80516(7) 0.85773(7) 0.0276(3) Uani 1 1 d . . .
H41A H 1.0853 0.8142 0.8622 0.033 Uiso 1 1 calc R . .
C42 C 0.95088(12) 0.84619(7) 0.81322(8) 0.0324(3) Uani 1 1 d . . .
H42A H 0.9637 0.8837 0.7867 0.039 Uiso 1 1 calc R . .
C43 C 0.86034(11) 0.83154(7) 0.80806(8) 0.0312(3) Uani 1 1 d . . .
H43A H 0.8099 0.8588 0.7778 0.037 Uiso 1 1 calc R . .
C44 C 0.84419(9) 0.77677(7) 0.84740(7) 0.0270(3) Uani 1 1 d . . .
H44A H 0.7818 0.7670 0.8436 0.032 Uiso 1 1 calc R . .
P1 P 0.34392(2) 0.748356(19) 0.447146(19) 0.02644(8) Uani 1 1 d . . .
P2 P 0.95649(2) 0.537991(17) 0.732892(19) 0.02193(7) Uani 1 1 d . . .
F1 F 0.30831(6) 0.75780(5) 0.51871(5) 0.0366(2) Uani 1 1 d . . .
F2 F 0.38049(7) 0.73925(6) 0.37665(5) 0.0502(3) Uani 1 1 d . . .
F3 F 0.27140(8) 0.80387(6) 0.40037(6) 0.0560(3) Uani 1 1 d . . .
F4 F 0.26747(7) 0.69207(6) 0.41302(6) 0.0501(3) Uani 1 1 d . . .
F5 F 0.42075(8) 0.80541(6) 0.48309(6) 0.0519(3) Uani 1 1 d . . .
F6 F 0.41748(8) 0.69386(6) 0.49487(6) 0.0566(3) Uani 1 1 d . . .
F7 F 1.05239(5) 0.49596(4) 0.76587(5) 0.02920(17) Uani 1 1 d . . .
F8 F 0.98515(6) 0.56147(5) 0.66113(5) 0.03481(19) Uani 1 1 d . . .
F9 F 0.86110(6) 0.57971(5) 0.69987(6) 0.0415(2) Uani 1 1 d . . .
F10 F 0.90565(6) 0.47357(5) 0.68555(6) 0.0432(2) Uani 1 1 d . . .
F11 F 1.00879(7) 0.60182(4) 0.78057(5) 0.0377(2) Uani 1 1 d . . .
F12 F 0.92901(6) 0.51425(5) 0.80476(5) 0.0376(2) Uani 1 1 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 0.01933(8) 0.02379(8) 0.01938(8) -0.00158(5) 0.00577(6) -0.00555(5)
Cu2 0.02383(8) 0.02322(8) 0.02217(8) 0.00053(5) 0.00437(6) -0.00645(6)
O1 0.0200(4) 0.0419(6) 0.0230(4) 0.0016(4) 0.0095(4) 0.0054(4)
O2 0.0244(5) 0.0347(5) 0.0204(4) -0.0010(4) 0.0044(4) -0.0092(4)
O3 0.0203(4) 0.0276(5) 0.0340(5) -0.0087(4) 0.0081(4) -0.0007(3)
O4 0.0202(4) 0.0378(5) 0.0183(4) -0.0039(4) 0.0057(3) -0.0086(4)
N1 0.0204(5) 0.0225(5) 0.0174(4) -0.0012(4) 0.0061(4) -0.0005(4)
N2 0.0165(4) 0.0225(5) 0.0195(5) -0.0018(4) 0.0055(4) -0.0013(4)
N3 0.0167(5) 0.0298(5) 0.0172(5) -0.0012(4) 0.0041(4) -0.0027(4)
N4 0.0192(5) 0.0212(5) 0.0192(5) -0.0019(4) 0.0061(4) 0.0006(4)
N5 0.0228(5) 0.0223(5) 0.0175(5) -0.0011(4) 0.0058(4) -0.0004(4)
N6 0.0183(5) 0.0246(5) 0.0174(5) -0.0043(4) 0.0046(4) -0.0004(4)
N7 0.0178(5) 0.0265(5) 0.0174(5) -0.0025(4) 0.0064(4) -0.0006(4)
N8 0.0197(5) 0.0275(5) 0.0177(5) -0.0015(4) 0.0042(4) -0.0029(4)
C1 0.0621(12) 0.0486(10) 0.0439(9) -0.0076(8) 0.0185(8) -0.0319(9)
C2 0.0257(7) 0.0580(10) 0.0210(6) 0.0015(6) 0.0038(5) 0.0096(6)
C3 0.0297(7) 0.0401(8) 0.0239(6) -0.0099(5) 0.0056(5) 0.0042(6)
C4 0.0213(6) 0.0303(6) 0.0203(6) -0.0016(5) 0.0052(5) -0.0049(5)
C5 0.0177(5) 0.0236(6) 0.0182(5) 0.0032(4) 0.0052(4) 0.0016(4)
C6 0.0235(6) 0.0208(5) 0.0178(5) -0.0009(4) 0.0047(4) -0.0005(4)
C7 0.0187(5) 0.0197(5) 0.0183(5) -0.0015(4) 0.0066(4) 0.0025(4)
C8 0.0251(6) 0.0208(6) 0.0226(6) -0.0030(4) 0.0052(5) -0.0011(5)
C9 0.0361(7) 0.0189(6) 0.0268(6) 0.0007(5) 0.0099(5) 0.0005(5)
C10 0.0357(7) 0.0229(6) 0.0200(6) 0.0013(5) 0.0063(5) 0.0060(5)
C11 0.0248(6) 0.0251(6) 0.0187(5) -0.0025(4) 0.0041(5) 0.0026(5)
C12 0.0310(8) 0.0995(15) 0.0286(8) -0.0285(9) 0.0150(6) -0.0229(9)
C13 0.0675(12) 0.0289(8) 0.0323(8) 0.0046(6) -0.0161(8) -0.0041(7)
C14 0.0331(7) 0.0324(7) 0.0278(6) -0.0080(5) 0.0108(5) -0.0115(6)
C15 0.0209(6) 0.0267(6) 0.0165(5) -0.0010(4) 0.0036(4) -0.0047(4)
C16 0.0185(5) 0.0201(5) 0.0169(5) 0.0005(4) 0.0043(4) -0.0010(4)
C17 0.0195(5) 0.0254(6) 0.0165(5) -0.0010(4) 0.0063(4) 0.0018(4)
C18 0.0213(5) 0.0216(5) 0.0151(5) -0.0026(4) 0.0061(4) -0.0009(4)
C19 0.0276(6) 0.0308(7) 0.0235(6) 0.0019(5) 0.0105(5) -0.0048(5)
C20 0.0434(8) 0.0275(7) 0.0266(6) 0.0063(5) 0.0120(6) -0.0039(6)
C21 0.0393(8) 0.0269(7) 0.0247(6) 0.0051(5) 0.0071(6) 0.0076(6)
C22 0.0243(6) 0.0308(7) 0.0222(6) 0.0015(5) 0.0058(5) 0.0051(5)
C23 0.0334(8) 0.0474(9) 0.0422(9) -0.0256(7) 0.0104(7) -0.0048(7)
C24 0.0439(8) 0.0347(7) 0.0337(7) -0.0106(6) 0.0179(6) -0.0194(6)
C25 0.0507(10) 0.0443(9) 0.0214(7) 0.0042(6) -0.0036(6) -0.0095(7)
C26 0.0230(6) 0.0244(6) 0.0177(5) -0.0031(4) 0.0045(4) -0.0047(5)
C27 0.0200(5) 0.0188(5) 0.0166(5) 0.0016(4) 0.0045(4) -0.0019(4)
C28 0.0183(5) 0.0221(5) 0.0174(5) -0.0020(4) 0.0043(4) -0.0021(4)
C29 0.0145(5) 0.0211(5) 0.0181(5) -0.0011(4) 0.0049(4) 0.0020(4)
C30 0.0208(5) 0.0207(6) 0.0223(6) -0.0023(4) 0.0046(4) -0.0019(4)
C31 0.0272(6) 0.0229(6) 0.0281(6) 0.0033(5) 0.0085(5) -0.0024(5)
C32 0.0285(6) 0.0316(7) 0.0203(6) 0.0039(5) 0.0064(5) -0.0003(5)
C33 0.0226(6) 0.0301(6) 0.0183(5) -0.0017(5) 0.0037(4) -0.0027(5)
C34 0.0341(7) 0.0291(7) 0.0250(6) -0.0049(5) 0.0076(5) 0.0015(5)
C35 0.0236(6) 0.0460(8) 0.0202(6) -0.0017(5) 0.0026(5) -0.0082(6)
C36 0.0378(7) 0.0276(6) 0.0210(6) 0.0031(5) 0.0082(5) 0.0006(5)
C37 0.0221(6) 0.0236(6) 0.0170(5) -0.0008(4) 0.0040(4) -0.0022(4)
C38 0.0222(6) 0.0191(5) 0.0188(5) 0.0000(4) 0.0051(4) 0.0001(4)
C39 0.0229(6) 0.0282(6) 0.0175(5) -0.0027(4) 0.0062(4) 0.0022(5)
C40 0.0238(6) 0.0222(6) 0.0149(5) -0.0036(4) 0.0068(4) -0.0012(4)
C41 0.0334(7) 0.0301(7) 0.0207(6) -0.0021(5) 0.0111(5) -0.0081(5)
C42 0.0509(9) 0.0235(6) 0.0224(6) 0.0022(5) 0.0122(6) -0.0031(6)
C43 0.0425(8) 0.0274(7) 0.0207(6) 0.0016(5) 0.0071(6) 0.0103(6)
C44 0.0260(6) 0.0311(7) 0.0222(6) -0.0005(5) 0.0061(5) 0.0044(5)
P1 0.01947(15) 0.03969(19) 0.02006(15) -0.00334(13) 0.00668(12) -0.00375(13)
P2 0.01686(14) 0.02662(16) 0.02263(15) 0.00484(12) 0.00719(12) 0.00257(11)
F1 0.0288(4) 0.0596(6) 0.0256(4) 0.0015(4) 0.0144(3) -0.0006(4)
F2 0.0374(5) 0.0900(8) 0.0282(5) -0.0225(5) 0.0175(4) -0.0183(5)
F3 0.0571(7) 0.0670(7) 0.0439(6) 0.0249(5) 0.0173(5) 0.0177(6)
F4 0.0431(5) 0.0634(7) 0.0405(5) -0.0120(5) 0.0103(4) -0.0259(5)
F5 0.0558(6) 0.0702(7) 0.0387(5) -0.0238(5) 0.0278(5) -0.0365(5)
F6 0.0462(6) 0.0699(7) 0.0426(6) -0.0060(5) 0.0013(5) 0.0267(5)
F7 0.0198(4) 0.0290(4) 0.0340(4) -0.0016(3) 0.0030(3) 0.0054(3)
F8 0.0296(4) 0.0514(5) 0.0282(4) 0.0083(4) 0.0160(3) 0.0029(4)
F9 0.0281(4) 0.0579(6) 0.0435(5) 0.0275(4) 0.0185(4) 0.0206(4)
F10 0.0334(5) 0.0431(5) 0.0409(5) -0.0024(4) -0.0028(4) -0.0118(4)
F11 0.0513(5) 0.0237(4) 0.0379(5) -0.0035(3) 0.0151(4) -0.0007(4)
F12 0.0352(5) 0.0481(5) 0.0347(4) 0.0197(4) 0.0187(4) 0.0094(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9470(10) . ?
Cu1 N1 1.9519(10) . ?
Cu1 O4 2.2235(9) . ?
Cu1 O1 2.2810(9) . ?
Cu2 N4 1.9442(11) . ?
Cu2 N5 1.9454(11) . ?
Cu2 O2 2.1869(9) . ?
Cu2 O3 2.3169(9) . ?
O1 C5 1.2379(15) . ?
O2 C38 1.2349(15) . ?
O3 C27 1.2301(15) . ?
O4 C16 1.2359(15) . ?
N1 C18 1.3478(16) . ?
N1 C22 1.3502(16) . ?
N2 C33 1.3463(16) . ?
N2 C29 1.3493(15) . ?
N3 C16 1.3420(15) . ?
N3 C17 1.4588(15) . ?
N3 H3D 0.8800 . ?
N4 C11 1.3463(16) . ?
N4 C7 1.3480(15) . ?
N5 C44 1.3481(16) . ?
N5 C40 1.3497(16) . ?
N6 C27 1.3482(15) . ?
N6 C28 1.4500(15) . ?
N6 H6C 0.8800 . ?
N7 C5 1.3400(15) . ?
N7 C6 1.4480(15) . ?
N7 H7A 0.8800 . ?
N8 C38 1.3431(16) . ?
N8 C39 1.4635(15) . ?
N8 H8B 0.8800 . ?
C1 C4 1.528(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.5424(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.5265(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.5259(17) . ?
C6 C7 1.5118(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.3905(17) . ?
C8 C9 1.3856(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3870(19) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3802(19) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C15 1.517(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.537(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5260(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5342(16) . ?
C17 C18 1.5119(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.3894(17) . ?
C19 C20 1.388(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C26 1.523(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.5376(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5323(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.5280(16) . ?
C28 C29 1.5113(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.3863(17) . ?
C30 C31 1.3880(18) . ?
C30 H30A 0.9500 . ?
C31 C32 1.3843(19) . ?
C31 H31A 0.9500 . ?
C32 C33 1.3823(19) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C37 1.5341(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.5330(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5345(18) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.5347(16) . ?
C39 C40 1.5070(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.3881(18) . ?
C41 C42 1.386(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.383(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(2) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
P1 F4 1.5839(10) . ?
P1 F6 1.5919(11) . ?
P1 F3 1.5923(11) . ?
P1 F2 1.5958(9) . ?
P1 F5 1.6033(10) . ?
P1 F1 1.6060(9) . ?
P2 F10 1.5957(10) . ?
P2 F11 1.5956(9) . ?
P2 F12 1.5970(9) . ?
P2 F9 1.6030(9) . ?
P2 F8 1.6039(8) . ?
P2 F7 1.6123(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 152.47(4) . . ?
N2 Cu1 O4 101.29(4) . . ?
N1 Cu1 O4 98.22(4) . . ?
N2 Cu1 O1 95.20(4) . . ?
N1 Cu1 O1 95.40(4) . . ?
O4 Cu1 O1 111.73(4) . . ?
N4 Cu2 N5 150.59(4) . . ?
N4 Cu2 O2 102.39(4) . . ?
N5 Cu2 O2 99.63(4) . . ?
N4 Cu2 O3 91.70(4) . . ?
N5 Cu2 O3 99.90(4) . . ?
O2 Cu2 O3 107.77(4) . . ?
C5 O1 Cu1 142.08(8) . . ?
C38 O2 Cu2 132.74(8) . . ?
C27 O3 Cu2 153.64(8) . . ?
C16 O4 Cu1 132.89(8) . . ?
C18 N1 C22 118.35(11) . . ?
C18 N1 Cu1 120.30(8) . . ?
C22 N1 Cu1 121.23(9) . . ?
C33 N2 C29 118.51(11) . . ?
C33 N2 Cu1 120.68(8) . . ?
C29 N2 Cu1 120.71(8) . . ?
C16 N3 C17 123.01(10) . . ?
C16 N3 H3D 118.5 . . ?
C17 N3 H3D 118.5 . . ?
C11 N4 C7 118.60(11) . . ?
C11 N4 Cu2 120.43(8) . . ?
C7 N4 Cu2 120.40(8) . . ?
C44 N5 C40 118.28(11) . . ?
C44 N5 Cu2 122.59(9) . . ?
C40 N5 Cu2 119.05(8) . . ?
C27 N6 C28 121.13(10) . . ?
C27 N6 H6C 119.4 . . ?
C28 N6 H6C 119.4 . . ?
C5 N7 C6 122.24(10) . . ?
C5 N7 H7A 118.9 . . ?
C6 N7 H7A 118.9 . . ?
C38 N8 C39 123.35(11) . . ?
C38 N8 H8B 118.3 . . ?
C39 N8 H8B 118.3 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C3 113.66(11) . . ?
C5 C4 C1 107.57(12) . . ?
C3 C4 C1 110.38(14) . . ?
C5 C4 C2 106.04(11) . . ?
C3 C4 C2 109.55(11) . . ?
C1 C4 C2 109.49(13) . . ?
O1 C5 N7 120.46(11) . . ?
O1 C5 C4 121.55(11) . . ?
N7 C5 C4 117.99(11) . . ?
N7 C6 C7 114.22(10) . . ?
N7 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N7 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 C8 121.59(11) . . ?
N4 C7 C6 115.56(10) . . ?
C8 C7 C6 122.84(11) . . ?
C9 C8 C7 119.36(12) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.90(12) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 118.77(12) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
N4 C11 C10 122.71(12) . . ?
N4 C11 H11A 118.6 . . ?
C10 C11 H11A 118.6 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 C14 109.15(12) . . ?
C12 C15 C16 109.20(11) . . ?
C14 C15 C16 112.38(10) . . ?
C12 C15 C13 110.24(15) . . ?
C14 C15 C13 108.52(12) . . ?
C16 C15 C13 107.33(11) . . ?
O4 C16 N3 121.95(11) . . ?
O4 C16 C15 120.93(11) . . ?
N3 C16 C15 117.09(10) . . ?
N3 C17 C18 112.40(10) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N1 C18 C19 121.71(11) . . ?
N1 C18 C17 117.04(10) . . ?
C19 C18 C17 121.25(11) . . ?
C20 C19 C18 119.49(13) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 118.90(13) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C22 118.71(13) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N1 C22 C21 122.81(13) . . ?
N1 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C26 C23 H23A 109.5 . . ?
C26 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C26 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 H24A 109.5 . . ?
C26 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 113.58(11) . . ?
C23 C26 C25 110.30(13) . . ?
C27 C26 C25 107.31(11) . . ?
C23 C26 C24 109.76(12) . . ?
C27 C26 C24 107.01(10) . . ?
C25 C26 C24 108.71(12) . . ?
O3 C27 N6 119.73(11) . . ?
O3 C27 C26 121.66(11) . . ?
N6 C27 C26 118.60(11) . . ?
N6 C28 C29 113.77(10) . . ?
N6 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N6 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N2 C29 C30 121.60(11) . . ?
N2 C29 C28 114.95(10) . . ?
C30 C29 C28 123.44(10) . . ?
C29 C30 C31 119.38(11) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C32 C31 C30 119.11(12) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
C33 C32 C31 118.48(12) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
N2 C33 C32 122.91(12) . . ?
N2 C33 H33A 118.5 . . ?
C32 C33 H33A 118.5 . . ?
C37 C34 H34A 109.5 . . ?
C37 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C37 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C34 109.68(11) . . ?
C35 C37 C36 109.48(11) . . ?
C34 C37 C36 109.42(11) . . ?
C35 C37 C38 113.71(10) . . ?
C34 C37 C38 107.49(10) . . ?
C36 C37 C38 106.96(10) . . ?
O2 C38 N8 122.08(11) . . ?
O2 C38 C37 119.78(11) . . ?
N8 C38 C37 118.14(11) . . ?
N8 C39 C40 114.70(10) . . ?
N8 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
N8 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
N5 C40 C41 121.84(12) . . ?
N5 C40 C39 116.21(11) . . ?
C41 C40 C39 121.92(12) . . ?
C42 C41 C40 119.38(13) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C43 C42 C41 118.76(13) . . ?
C43 C42 H42A 120.6 . . ?
C41 C42 H42A 120.6 . . ?
C44 C43 C42 119.11(13) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
N5 C44 C43 122.64(13) . . ?
N5 C44 H44A 118.7 . . ?
C43 C44 H44A 118.7 . . ?
F4 P1 F6 91.15(7) . . ?
F4 P1 F3 89.81(7) . . ?
F6 P1 F3 178.99(7) . . ?
F4 P1 F2 90.63(6) . . ?
F6 P1 F2 89.83(6) . . ?
F3 P1 F2 90.48(6) . . ?
F4 P1 F5 178.94(6) . . ?
F6 P1 F5 88.75(7) . . ?
F3 P1 F5 90.29(7) . . ?
F2 P1 F5 90.42(5) . . ?
F4 P1 F1 89.96(5) . . ?
F6 P1 F1 89.84(6) . . ?
F3 P1 F1 89.83(6) . . ?
F2 P1 F1 179.33(5) . . ?
F5 P1 F1 88.99(5) . . ?
F10 P2 F11 179.13(6) . . ?
F10 P2 F12 90.06(6) . . ?
F11 P2 F12 90.05(5) . . ?
F10 P2 F9 90.11(6) . . ?
F11 P2 F9 90.75(6) . . ?
F12 P2 F9 90.34(5) . . ?
F10 P2 F8 90.00(5) . . ?
F11 P2 F8 89.87(5) . . ?
F12 P2 F8 179.39(5) . . ?
F9 P2 F8 90.27(5) . . ?
F10 P2 F7 89.78(5) . . ?
F11 P2 F7 89.36(5) . . ?
F12 P2 F7 89.77(5) . . ?
F9 P2 F7 179.85(6) . . ?
F8 P2 F7 89.62(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 O1 C5 -61.43(15) . . . . ?
N1 Cu1 O1 C5 144.02(15) . . . . ?
O4 Cu1 O1 C5 42.93(15) . . . . ?
N4 Cu2 O2 C38 128.53(12) . . . . ?
N5 Cu2 O2 C38 -31.85(13) . . . . ?
O3 Cu2 O2 C38 -135.60(12) . . . . ?
N4 Cu2 O3 C27 132.6(2) . . . . ?
N5 Cu2 O3 C27 -74.5(2) . . . . ?
O2 Cu2 O3 C27 29.0(2) . . . . ?
N2 Cu1 O4 C16 -138.20(12) . . . . ?
N1 Cu1 O4 C16 22.27(12) . . . . ?
O1 Cu1 O4 C16 121.48(12) . . . . ?
N2 Cu1 N1 C18 91.97(12) . . . . ?
O4 Cu1 N1 C18 -42.87(9) . . . . ?
O1 Cu1 N1 C18 -155.79(9) . . . . ?
N2 Cu1 N1 C22 -92.12(13) . . . . ?
O4 Cu1 N1 C22 133.03(10) . . . . ?
O1 Cu1 N1 C22 20.11(10) . . . . ?
N1 Cu1 N2 C33 -153.46(10) . . . . ?
O4 Cu1 N2 C33 -19.16(10) . . . . ?
O1 Cu1 N2 C33 94.25(10) . . . . ?
N1 Cu1 N2 C29 30.18(15) . . . . ?
O4 Cu1 N2 C29 164.49(9) . . . . ?
O1 Cu1 N2 C29 -82.10(9) . . . . ?
N5 Cu2 N4 C11 144.12(10) . . . . ?
O2 Cu2 N4 C11 6.50(10) . . . . ?
O3 Cu2 N4 C11 -102.11(10) . . . . ?
N5 Cu2 N4 C7 -44.68(14) . . . . ?
O2 Cu2 N4 C7 177.70(9) . . . . ?
O3 Cu2 N4 C7 69.09(9) . . . . ?
N4 Cu2 N5 C44 89.45(13) . . . . ?
O2 Cu2 N5 C44 -132.45(10) . . . . ?
O3 Cu2 N5 C44 -22.33(10) . . . . ?
N4 Cu2 N5 C40 -93.69(12) . . . . ?
O2 Cu2 N5 C40 44.41(9) . . . . ?
O3 Cu2 N5 C40 154.53(9) . . . . ?
Cu1 O1 C5 N7 120.26(13) . . . . ?
Cu1 O1 C5 C4 -59.2(2) . . . . ?
C6 N7 C5 O1 -5.96(18) . . . . ?
C6 N7 C5 C4 173.52(11) . . . . ?
C3 C4 C5 O1 -170.43(12) . . . . ?
C1 C4 C5 O1 -47.91(18) . . . . ?
C2 C4 C5 O1 69.17(15) . . . . ?
C3 C4 C5 N7 10.10(17) . . . . ?
C1 C4 C5 N7 132.61(14) . . . . ?
C2 C4 C5 N7 -110.31(13) . . . . ?
C5 N7 C6 C7 88.82(14) . . . . ?
C11 N4 C7 C8 2.40(17) . . . . ?
Cu2 N4 C7 C8 -168.96(9) . . . . ?
C11 N4 C7 C6 -178.83(11) . . . . ?
Cu2 N4 C7 C6 9.82(14) . . . . ?
N7 C6 C7 N4 155.49(10) . . . . ?
N7 C6 C7 C8 -25.75(17) . . . . ?
N4 C7 C8 C9 -1.05(19) . . . . ?
C6 C7 C8 C9 -179.74(12) . . . . ?
C7 C8 C9 C10 -1.3(2) . . . . ?
C8 C9 C10 C11 2.3(2) . . . . ?
C7 N4 C11 C10 -1.37(18) . . . . ?
Cu2 N4 C11 C10 169.98(10) . . . . ?
C9 C10 C11 N4 -1.0(2) . . . . ?
Cu1 O4 C16 N3 18.06(19) . . . . ?
Cu1 O4 C16 C15 -163.81(9) . . . . ?
C17 N3 C16 O4 3.38(19) . . . . ?
C17 N3 C16 C15 -174.82(11) . . . . ?
C12 C15 C16 O4 26.32(18) . . . . ?
C14 C15 C16 O4 147.59(12) . . . . ?
C13 C15 C16 O4 -93.18(16) . . . . ?
C12 C15 C16 N3 -155.46(14) . . . . ?
C14 C15 C16 N3 -34.19(16) . . . . ?
C13 C15 C16 N3 85.04(15) . . . . ?
C16 N3 C17 C18 -83.45(14) . . . . ?
C22 N1 C18 C19 -0.93(17) . . . . ?
Cu1 N1 C18 C19 175.09(9) . . . . ?
C22 N1 C18 C17 179.35(11) . . . . ?
Cu1 N1 C18 C17 -4.63(14) . . . . ?
N3 C17 C18 N1 91.37(13) . . . . ?
N3 C17 C18 C19 -88.35(14) . . . . ?
N1 C18 C19 C20 2.10(19) . . . . ?
C17 C18 C19 C20 -178.20(12) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C18 N1 C22 C21 -0.79(19) . . . . ?
Cu1 N1 C22 C21 -176.77(10) . . . . ?
C20 C21 C22 N1 1.3(2) . . . . ?
Cu2 O3 C27 N6 173.25(14) . . . . ?
Cu2 O3 C27 C26 -7.0(3) . . . . ?
C28 N6 C27 O3 -1.39(18) . . . . ?
C28 N6 C27 C26 178.85(10) . . . . ?
C23 C26 C27 O3 170.41(13) . . . . ?
C25 C26 C27 O3 -67.41(16) . . . . ?
C24 C26 C27 O3 49.12(16) . . . . ?
C23 C26 C27 N6 -9.83(17) . . . . ?
C25 C26 C27 N6 112.35(13) . . . . ?
C24 C26 C27 N6 -131.12(12) . . . . ?
C27 N6 C28 C29 -87.48(13) . . . . ?
C33 N2 C29 C30 -0.46(17) . . . . ?
Cu1 N2 C29 C30 175.98(9) . . . . ?
C33 N2 C29 C28 179.66(11) . . . . ?
Cu1 N2 C29 C28 -3.90(13) . . . . ?
N6 C28 C29 N2 -168.37(10) . . . . ?
N6 C28 C29 C30 11.75(16) . . . . ?
N2 C29 C30 C31 -0.28(18) . . . . ?
C28 C29 C30 C31 179.59(11) . . . . ?
C29 C30 C31 C32 0.80(19) . . . . ?
C30 C31 C32 C33 -0.6(2) . . . . ?
C29 N2 C33 C32 0.68(19) . . . . ?
Cu1 N2 C33 C32 -175.75(10) . . . . ?
C31 C32 C33 N2 -0.2(2) . . . . ?
Cu2 O2 C38 N8 -7.11(19) . . . . ?
Cu2 O2 C38 C37 173.29(8) . . . . ?
C39 N8 C38 O2 -7.33(19) . . . . ?
C39 N8 C38 C37 172.28(11) . . . . ?
C35 C37 C38 O2 173.98(12) . . . . ?
C34 C37 C38 O2 -64.42(15) . . . . ?
C36 C37 C38 O2 53.00(15) . . . . ?
C35 C37 C38 N8 -5.63(16) . . . . ?
C34 C37 C38 N8 115.97(13) . . . . ?
C36 C37 C38 N8 -126.61(12) . . . . ?
C38 N8 C39 C40 83.01(15) . . . . ?
C44 N5 C40 C41 0.39(17) . . . . ?
Cu2 N5 C40 C41 -176.61(9) . . . . ?
C44 N5 C40 C39 -177.57(11) . . . . ?
Cu2 N5 C40 C39 5.43(14) . . . . ?
N8 C39 C40 N5 -91.43(13) . . . . ?
N8 C39 C40 C41 90.61(14) . . . . ?
N5 C40 C41 C42 -0.29(19) . . . . ?
C39 C40 C41 C42 177.55(11) . . . . ?
C40 C41 C42 C43 0.0(2) . . . . ?
C41 C42 C43 C44 0.1(2) . . . . ?
C40 N5 C44 C43 -0.23(18) . . . . ?
Cu2 N5 C44 C43 176.66(10) . . . . ?
C42 C43 C44 N5 0.0(2) . . . . ?

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
N3 H3D F8 0.88 2.41 3.1458(13) 141.4 1_455
N6 H6C F5 0.88 2.66 3.1354(15) 115.3 4_576
N7 H7A F9 0.88 2.38 3.0243(13) 130.8 .
N8 H8B F1 0.88 2.22 2.9523(14) 140.2 4_676

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.053

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 627606'
#data_bh5031

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 Cu N4 O2, P F6'
_chemical_formula_sum            'C16 H20 Cu F6 N4 O2 P'
_chemical_formula_weight         508.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   9.5739(16)
_cell_length_b                   8.5420(14)
_cell_length_c                   25.145(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.355(5)
_cell_angle_gamma                90.00
_cell_volume                     2029.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    87(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      87(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20208
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3987
_reflns_number_gt                3721
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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^)+(0.0450P)^2^+1.0000P] 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         3987
_refine_ls_number_parameters     400
_refine_ls_number_restraints     1291
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.005
_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 0.54531(2) 0.66597(3) 0.606823(8) 0.02647(9) Uani 1 1 d . . .
C1 C 0.3682(2) 0.8276(2) 0.52234(8) 0.0300(4) Uani 1 1 d . . .
H1 H 0.3165 0.8520 0.5505 0.036 Uiso 1 1 calc R . .
C2 C 0.3221(2) 0.8881(2) 0.47180(8) 0.0345(4) Uani 1 1 d . . .
H2 H 0.2394 0.9513 0.4652 0.041 Uiso 1 1 calc R . .
C3 C 0.3979(2) 0.8556(3) 0.43095(8) 0.0372(5) Uani 1 1 d . . .
H3 H 0.3689 0.8968 0.3958 0.045 Uiso 1 1 calc R . .
C4 C 0.5165(2) 0.7620(2) 0.44208(7) 0.0327(4) Uani 1 1 d . . .
H4 H 0.5703 0.7383 0.4145 0.039 Uiso 1 1 calc R . .
C5 C 0.55700(19) 0.7027(2) 0.49364(7) 0.0250(3) Uani 1 1 d . . .
C6 C 0.68539(19) 0.5996(2) 0.50743(7) 0.0274(4) Uani 1 1 d . . .
H6A H 0.6708 0.5281 0.5370 0.033 Uiso 1 1 calc R . .
H6B H 0.6955 0.5347 0.4757 0.033 Uiso 1 1 calc R . .
C7 C 0.85669(19) 0.7378(2) 0.57414(7) 0.0271(4) Uani 1 1 d . . .
C8 C 1.0019(2) 0.8097(3) 0.58620(9) 0.0389(5) Uani 1 1 d . . .
H8A H 0.9955 0.9130 0.6026 0.058 Uiso 1 1 d R . .
H8B H 1.0407 0.8208 0.5527 0.058 Uiso 1 1 d R . .
H8C H 1.0640 0.7421 0.6112 0.058 Uiso 1 1 d R . .
C9 C 0.69530(19) 0.4510(2) 0.68059(8) 0.0309(4) Uani 1 1 d . . .
H9 H 0.7529 0.4438 0.6533 0.037 Uiso 1 1 calc R . .
C10 C 0.7370(2) 0.3717(2) 0.72830(8) 0.0360(4) Uani 1 1 d . . .
H10 H 0.8211 0.3107 0.7334 0.043 Uiso 1 1 calc R . .
C11 C 0.6553(2) 0.3822(2) 0.76839(8) 0.0386(5) Uani 1 1 d . . .
H11 H 0.6828 0.3306 0.8019 0.046 Uiso 1 1 calc R . .
C12 C 0.5323(2) 0.4694(2) 0.75878(7) 0.0346(4) Uani 1 1 d . . .
H12 H 0.4736 0.4774 0.7857 0.041 Uiso 1 1 calc R . .
C13 C 0.49454(19) 0.5453(2) 0.70978(7) 0.0263(4) Uani 1 1 d . . .
C14 C 0.3628(2) 0.6438(2) 0.69852(8) 0.0319(4) Uani 1 1 d . . .
H14A H 0.3280 0.6446 0.6592 0.038 Uiso 1 1 calc R . .
H14B H 0.2884 0.5961 0.7164 0.038 Uiso 1 1 calc R . .
C15 C 0.43788(18) 0.9148(2) 0.68787(7) 0.0281(4) Uani 1 1 d . . .
C16 C 0.4604(2) 1.0747(2) 0.71249(8) 0.0347(4) Uani 1 1 d . . .
H16A H 0.5526 1.1152 0.7068 0.052 Uiso 1 1 d R . .
H16B H 0.4579 1.0682 0.7512 0.052 Uiso 1 1 d R . .
H16C H 0.3854 1.1452 0.6955 0.052 Uiso 1 1 d R . .
N1 N 0.48336(15) 0.73522(17) 0.53370(6) 0.0244(3) Uani 1 1 d . . .
N2 N 0.81559(16) 0.68733(18) 0.52375(6) 0.0273(3) Uani 1 1 d . . .
H2N H 0.8695 0.7080 0.4994 0.033 Uiso 1 1 calc R . .
N3 N 0.57665(15) 0.53797(18) 0.67101(6) 0.0255(3) Uani 1 1 d . . .
N4 N 0.38708(17) 0.80481(19) 0.71740(6) 0.0299(3) Uani 1 1 d . . .
H4N H 0.3676 0.8303 0.7493 0.036 Uiso 1 1 calc R . .
O1 O 0.78113(14) 0.72657(18) 0.60915(5) 0.0339(3) Uani 1 1 d . . .
O2 O 0.46482(17) 0.88835(17) 0.64266(5) 0.0389(3) Uani 1 1 d . . .
P1 P 0.9386(6) 0.6938(7) 0.3806(2) 0.0305(11) Uani 0.403(8) 1 d PDU A 1
F1 F 1.0381(8) 0.6026(9) 0.4264(3) 0.077(2) Uani 0.403(8) 1 d PDU A 1
F2 F 0.8049(8) 0.5992(11) 0.3926(3) 0.061(2) Uani 0.403(8) 1 d PDU A 1
F3 F 0.9649(10) 0.5631(12) 0.3379(3) 0.048(2) Uani 0.403(8) 1 d PDU A 1
F4 F 0.8398(8) 0.7859(14) 0.3335(3) 0.066(3) Uani 0.403(8) 1 d PDU A 1
F5 F 1.0693(7) 0.7904(10) 0.3668(4) 0.0426(17) Uani 0.403(8) 1 d PDU A 1
F6 F 0.9123(12) 0.8233(9) 0.4231(4) 0.065(2) Uani 0.403(8) 1 d PDU A 1
P1' P 0.9194(6) 0.6969(8) 0.3784(2) 0.0273(13) Uani 0.308(4) 1 d PDU B 2
F1' F 0.9718(8) 0.5864(10) 0.4277(3) 0.062(2) Uani 0.308(4) 1 d PDU B 2
F2' F 0.7634(6) 0.6288(10) 0.3743(3) 0.0470(17) Uani 0.308(4) 1 d PDU B 2
F3' F 0.9534(12) 0.5644(13) 0.3377(4) 0.050(3) Uani 0.308(4) 1 d PDU B 2
F4' F 0.8661(10) 0.8080(11) 0.3280(3) 0.051(2) Uani 0.308(4) 1 d PDU B 2
F5' F 1.0728(8) 0.7667(13) 0.3809(4) 0.065(3) Uani 0.308(4) 1 d PDU B 2
F6' F 0.8800(10) 0.8288(10) 0.4179(4) 0.037(2) Uani 0.308(4) 1 d PDU B 2
P1" P 0.9227(6) 0.6789(6) 0.3816(2) 0.0363(15) Uani 0.289(7) 1 d PDU C 3
F2" F 0.8158(9) 0.5616(10) 0.4031(4) 0.058(2) Uani 0.289(7) 1 d PDU C 3
F1" F 1.0224(7) 0.6694(12) 0.4378(2) 0.063(2) Uani 0.289(7) 1 d PDU C 3
F3" F 1.0007(8) 0.5346(7) 0.3595(4) 0.0559(19) Uani 0.289(7) 1 d PDU C 3
F4" F 0.8205(6) 0.6875(12) 0.3250(2) 0.0546(17) Uani 0.289(7) 1 d PDU C 3
F5" F 1.0279(9) 0.7956(9) 0.3591(4) 0.054(2) Uani 0.289(7) 1 d PDU C 3
F6" F 0.8421(10) 0.8234(9) 0.4025(4) 0.054(2) Uani 0.289(7) 1 d PDU C 3

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 0.02888(14) 0.03305(15) 0.01750(13) 0.00230(8) 0.00386(9) -0.00053(8)
C1 0.0266(9) 0.0347(10) 0.0281(9) -0.0016(7) 0.0025(7) -0.0016(7)
C2 0.0300(9) 0.0353(10) 0.0352(10) 0.0055(8) -0.0041(8) -0.0020(8)
C3 0.0382(11) 0.0439(11) 0.0265(10) 0.0109(8) -0.0033(8) -0.0090(9)
C4 0.0348(10) 0.0428(11) 0.0208(9) 0.0009(8) 0.0050(7) -0.0103(8)
C5 0.0273(9) 0.0274(8) 0.0199(8) -0.0022(7) 0.0030(7) -0.0084(7)
C6 0.0295(9) 0.0294(9) 0.0241(8) -0.0043(7) 0.0067(7) -0.0043(7)
C7 0.0268(9) 0.0267(9) 0.0275(9) 0.0015(7) 0.0038(7) -0.0014(7)
C8 0.0283(10) 0.0459(12) 0.0418(12) -0.0013(9) 0.0037(9) -0.0095(9)
C9 0.0268(9) 0.0339(10) 0.0315(10) 0.0012(8) 0.0036(7) -0.0024(7)
C10 0.0354(10) 0.0315(10) 0.0376(11) 0.0038(8) -0.0047(8) -0.0022(8)
C11 0.0566(13) 0.0306(10) 0.0246(9) 0.0046(8) -0.0057(9) -0.0061(9)
C12 0.0513(12) 0.0316(10) 0.0224(9) -0.0013(7) 0.0104(8) -0.0093(9)
C13 0.0302(9) 0.0256(9) 0.0233(8) -0.0029(7) 0.0051(7) -0.0078(7)
C14 0.0277(9) 0.0349(10) 0.0349(10) -0.0019(8) 0.0108(8) -0.0061(8)
C15 0.0258(9) 0.0335(10) 0.0250(9) 0.0003(7) 0.0048(7) 0.0032(7)
C16 0.0416(11) 0.0309(10) 0.0323(10) -0.0011(8) 0.0082(8) 0.0043(8)
N1 0.0258(7) 0.0280(8) 0.0191(7) -0.0006(6) 0.0028(6) -0.0032(6)
N2 0.0254(8) 0.0336(8) 0.0244(8) -0.0004(6) 0.0086(6) -0.0038(6)
N3 0.0250(7) 0.0307(8) 0.0206(7) 0.0012(6) 0.0032(6) -0.0041(6)
N4 0.0322(8) 0.0341(8) 0.0256(8) -0.0026(6) 0.0114(6) 0.0000(6)
O1 0.0304(7) 0.0485(8) 0.0229(6) -0.0040(6) 0.0046(5) -0.0084(6)
O2 0.0584(9) 0.0359(8) 0.0257(7) 0.0002(6) 0.0168(6) 0.0005(7)
P1 0.0333(16) 0.038(2) 0.0212(17) 0.0031(15) 0.0058(11) 0.0007(14)
F1 0.111(5) 0.051(3) 0.054(3) 0.019(2) -0.032(4) 0.004(3)
F2 0.065(4) 0.070(5) 0.056(5) -0.012(3) 0.038(3) -0.030(4)
F3 0.051(4) 0.058(4) 0.039(4) -0.013(4) 0.020(4) -0.002(3)
F4 0.031(2) 0.109(6) 0.058(4) 0.035(4) 0.009(3) 0.020(3)
F5 0.029(3) 0.048(3) 0.052(4) 0.012(2) 0.009(2) -0.004(2)
F6 0.106(6) 0.049(3) 0.052(4) -0.012(3) 0.049(4) -0.017(3)
P1' 0.026(2) 0.035(2) 0.023(2) -0.0019(17) 0.0101(17) -0.0057(17)
F1' 0.087(5) 0.069(4) 0.030(3) 0.012(3) 0.012(3) 0.039(4)
F2' 0.040(3) 0.056(3) 0.050(4) -0.013(3) 0.019(2) -0.017(3)
F3' 0.062(5) 0.058(5) 0.035(5) -0.014(5) 0.020(4) -0.008(4)
F4' 0.070(5) 0.060(4) 0.029(3) 0.018(2) 0.031(3) 0.011(3)
F5' 0.041(3) 0.096(6) 0.056(5) -0.022(4) 0.008(3) -0.023(4)
F6' 0.045(4) 0.034(3) 0.033(4) -0.007(3) 0.011(3) -0.011(3)
P1" 0.042(3) 0.043(2) 0.028(2) 0.0031(16) 0.015(2) -0.005(2)
F2" 0.080(5) 0.053(4) 0.052(4) -0.011(3) 0.047(3) -0.030(3)
F1" 0.056(3) 0.089(5) 0.042(3) 0.008(3) 0.007(3) -0.012(3)
F3" 0.057(4) 0.048(3) 0.070(5) 0.007(3) 0.032(3) 0.014(3)
F4" 0.052(3) 0.077(5) 0.034(2) 0.005(3) 0.004(2) 0.001(3)
F5" 0.047(5) 0.053(3) 0.071(5) 0.014(3) 0.034(4) -0.004(3)
F6" 0.047(4) 0.048(3) 0.071(5) -0.020(3) 0.023(4) -0.004(3)

_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 N1 1.9308(15) . ?
Cu1 N3 1.9320(15) . ?
Cu1 O2 2.2892(15) . ?
Cu1 O1 2.3077(14) . ?
C1 N1 1.348(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(2) . ?
C5 C6 1.506(3) . ?
C6 N2 1.455(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.231(2) . ?
C7 N2 1.336(2) . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.346(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.350(2) . ?
C13 C14 1.504(3) . ?
C14 N4 1.461(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.227(2) . ?
C15 N4 1.337(2) . ?
C15 C16 1.501(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N2 H2N 0.8800 . ?
N4 H4N 0.8800 . ?
P1 F1 1.576(4) . ?
P1 F5 1.583(4) . ?
P1 F2 1.584(4) . ?
P1 F6 1.587(4) . ?
P1 F3 1.597(4) . ?
P1 F4 1.597(4) . ?
P1' F1' 1.575(4) . ?
P1' F5' 1.576(4) . ?
P1' F6' 1.587(4) . ?
P1' F2' 1.590(4) . ?
P1' F3' 1.594(4) . ?
P1' F4' 1.598(4) . ?
P1" F1" 1.573(4) . ?
P1" F5" 1.586(4) . ?
P1" F3" 1.588(4) . ?
P1" F6" 1.589(4) . ?
P1" F2" 1.589(4) . ?
P1" F4" 1.593(4) . ?

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
N1 Cu1 N3 161.96(6) . . ?
N1 Cu1 O2 92.85(6) . . ?
N3 Cu1 O2 99.05(6) . . ?
N1 Cu1 O1 95.93(6) . . ?
N3 Cu1 O1 95.01(6) . . ?
O2 Cu1 O1 101.21(5) . . ?
N1 C1 C2 122.97(18) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.90(19) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.76(18) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.80(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.48(17) . . ?
N1 C5 C6 117.03(15) . . ?
C4 C5 C6 121.49(16) . . ?
N2 C6 C5 113.17(15) . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 122.46(17) . . ?
O1 C7 C8 121.26(17) . . ?
N2 C7 C8 116.29(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 122.91(18) . . ?
N3 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 119.13(19) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.50(18) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 119.96(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 121.44(17) . . ?
N3 C13 C14 117.31(16) . . ?
C12 C13 C14 121.22(17) . . ?
N4 C14 C13 112.40(16) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
O2 C15 N4 122.36(18) . . ?
O2 C15 C16 120.81(17) . . ?
N4 C15 C16 116.83(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 N1 C5 118.09(16) . . ?
C1 N1 Cu1 119.68(12) . . ?
C5 N1 Cu1 122.08(12) . . ?
C7 N2 C6 122.72(15) . . ?
C7 N2 H2N 118.6 . . ?
C6 N2 H2N 118.6 . . ?
C9 N3 C13 118.03(16) . . ?
C9 N3 Cu1 118.29(12) . . ?
C13 N3 Cu1 123.21(13) . . ?
C15 N4 C14 122.28(16) . . ?
C15 N4 H4N 118.9 . . ?
C14 N4 H4N 118.9 . . ?
C7 O1 Cu1 133.29(12) . . ?
C15 O2 Cu1 130.73(13) . . ?
F1 P1 F5 90.7(3) . . ?
F1 P1 F2 91.1(3) . . ?
F5 P1 F2 178.1(4) . . ?
F1 P1 F6 89.7(3) . . ?
F5 P1 F6 90.1(3) . . ?
F2 P1 F6 90.3(3) . . ?
F1 P1 F3 90.2(3) . . ?
F5 P1 F3 90.0(3) . . ?
F2 P1 F3 89.6(3) . . ?
F6 P1 F3 179.8(4) . . ?
F1 P1 F4 179.0(4) . . ?
F5 P1 F4 88.5(3) . . ?
F2 P1 F4 89.6(3) . . ?
F6 P1 F4 90.9(3) . . ?
F3 P1 F4 89.1(3) . . ?
F1' P1' F5' 91.1(4) . . ?
F1' P1' F6' 90.6(3) . . ?
F5' P1' F6' 91.2(4) . . ?
F1' P1' F2' 90.4(3) . . ?
F5' P1' F2' 178.4(4) . . ?
F6' P1' F2' 89.1(3) . . ?
F1' P1' F3' 90.4(3) . . ?
F5' P1' F3' 90.5(4) . . ?
F6' P1' F3' 178.1(4) . . ?
F2' P1' F3' 89.3(4) . . ?
F1' P1' F4' 179.6(4) . . ?
F5' P1' F4' 89.0(3) . . ?
F6' P1' F4' 89.8(3) . . ?
F2' P1' F4' 89.5(3) . . ?
F3' P1' F4' 89.2(3) . . ?
F1" P1" F5" 91.5(4) . . ?
F1" P1" F3" 91.4(3) . . ?
F5" P1" F3" 90.0(3) . . ?
F1" P1" F6" 90.0(3) . . ?
F5" P1" F6" 90.0(4) . . ?
F3" P1" F6" 178.6(4) . . ?
F1" P1" F2" 89.5(4) . . ?
F5" P1" F2" 179.0(4) . . ?
F3" P1" F2" 89.7(3) . . ?
F6" P1" F2" 90.2(4) . . ?
F1" P1" F4" 179.4(4) . . ?
F5" P1" F4" 89.1(3) . . ?
F3" P1" F4" 88.7(3) . . ?
F6" P1" F4" 89.9(3) . . ?
F2" P1" F4" 89.8(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.1(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 N1 -0.5(3) . . . . ?
C3 C4 C5 C6 179.73(17) . . . . ?
N1 C5 C6 N2 -92.27(19) . . . . ?
C4 C5 C6 N2 87.6(2) . . . . ?
N3 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 N3 -1.0(3) . . . . ?
C11 C12 C13 C14 -178.74(18) . . . . ?
N3 C13 C14 N4 -91.58(19) . . . . ?
C12 C13 C14 N4 86.3(2) . . . . ?
C2 C1 N1 C5 0.8(3) . . . . ?
C2 C1 N1 Cu1 176.51(15) . . . . ?
C4 C5 N1 C1 0.0(3) . . . . ?
C6 C5 N1 C1 179.86(15) . . . . ?
C4 C5 N1 Cu1 -175.60(13) . . . . ?
C6 C5 N1 Cu1 4.2(2) . . . . ?
N3 Cu1 N1 C1 100.3(2) . . . . ?
O2 Cu1 N1 C1 -31.11(14) . . . . ?
O1 Cu1 N1 C1 -132.70(14) . . . . ?
N3 Cu1 N1 C5 -84.2(2) . . . . ?
O2 Cu1 N1 C5 144.46(14) . . . . ?
O1 Cu1 N1 C5 42.87(14) . . . . ?
O1 C7 N2 C6 -7.0(3) . . . . ?
C8 C7 N2 C6 172.89(17) . . . . ?
C5 C6 N2 C7 84.1(2) . . . . ?
C10 C9 N3 C13 -1.0(3) . . . . ?
C10 C9 N3 Cu1 171.34(15) . . . . ?
C12 C13 N3 C9 1.8(3) . . . . ?
C14 C13 N3 C9 179.66(16) . . . . ?
C12 C13 N3 Cu1 -170.18(14) . . . . ?
C14 C13 N3 Cu1 7.7(2) . . . . ?
N1 Cu1 N3 C9 91.8(2) . . . . ?
O2 Cu1 N3 C9 -137.54(14) . . . . ?
O1 Cu1 N3 C9 -35.32(14) . . . . ?
N1 Cu1 N3 C13 -96.2(2) . . . . ?
O2 Cu1 N3 C13 34.41(14) . . . . ?
O1 Cu1 N3 C13 136.62(14) . . . . ?
O2 C15 N4 C14 1.4(3) . . . . ?
C16 C15 N4 C14 -178.89(17) . . . . ?
C13 C14 N4 C15 84.5(2) . . . . ?
N2 C7 O1 Cu1 -12.1(3) . . . . ?
C8 C7 O1 Cu1 168.07(14) . . . . ?
N1 Cu1 O1 C7 -26.01(19) . . . . ?
N3 Cu1 O1 C7 139.62(18) . . . . ?
O2 Cu1 O1 C7 -120.11(18) . . . . ?
N4 C15 O2 Cu1 -32.9(3) . . . . ?
C16 C15 O2 Cu1 147.44(15) . . . . ?
N1 Cu1 O2 C15 160.92(18) . . . . ?
N3 Cu1 O2 C15 -5.47(19) . . . . ?
O1 Cu1 O2 C15 -102.46(18) . . . . ?

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
N2 H2N F1 0.88 2.78 3.570(10) 149.6 .
N2 H2N F6 0.88 2.25 3.061(10) 152.7 .
N2 H2N F6' 0.88 2.31 3.076(10) 145.2 .
N2 H2N F6" 0.88 2.60 3.311(10) 138.2 .
N4 H4N F3 0.88 2.45 3.205(10) 144.7 4_576
N4 H4N F4 0.88 2.39 3.124(11) 140.8 4_576
N4 H4N F3' 0.88 2.42 3.191(11) 147.2 4_576
N4 H4N F4' 0.88 2.31 2.982(9) 133.4 4_576
N4 H4N F4" 0.88 2.03 2.880(6) 161.4 4_576

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.053

#====================
data_compound_3_
_database_code_depnum_ccdc_archive 'CCDC 627607'
#data_bh5037

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H44 Cu N4 O2, F6 P'
_chemical_formula_sum            'C52 H44 Cu F6 N4 O2 P'
_chemical_formula_weight         965.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.336(3)
_cell_length_b                   9.732(3)
_cell_length_c                   25.406(8)
_cell_angle_alpha                82.221(5)
_cell_angle_beta                 81.962(5)
_cell_angle_gamma                74.409(5)
_cell_volume                     2190.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9189
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24051
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8568
_reflns_number_gt                7750
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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^)+(0.0600P)^2^+4.2600P] 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         8568
_refine_ls_number_parameters     653
_refine_ls_number_restraints     615
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_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 0.49609(4) 0.51587(4) 0.260245(16) 0.03488(13) Uani 1 1 d . . .
O1A O 0.3023(3) 0.5825(2) 0.19902(9) 0.0429(6) Uani 1 1 d . . .
N1A N 0.4787(3) 0.3295(3) 0.29382(10) 0.0301(5) Uani 1 1 d . . .
N2A N 0.2781(3) 0.3602(3) 0.20314(10) 0.0321(6) Uani 1 1 d . . .
H2AN H 0.2873 0.2865 0.1865 0.039 Uiso 1 1 calc R . .
C1A C 0.5893(4) 0.2566(4) 0.32303(13) 0.0357(7) Uani 1 1 d . . .
H1A H 0.6675 0.2978 0.3246 0.043 Uiso 1 1 calc R . .
C2A C 0.5933(4) 0.1243(4) 0.35078(13) 0.0400(8) Uani 1 1 d . . .
H2A H 0.6727 0.0775 0.3704 0.048 Uiso 1 1 calc R . .
C3A C 0.4778(4) 0.0622(4) 0.34911(14) 0.0434(8) Uani 1 1 d . . .
H3A H 0.4772 -0.0270 0.3675 0.052 Uiso 1 1 calc R . .
C4A C 0.3630(4) 0.1362(4) 0.31927(13) 0.0390(8) Uani 1 1 d . . .
H4A H 0.2838 0.0967 0.3175 0.047 Uiso 1 1 calc R . .
C5A C 0.3653(4) 0.2686(3) 0.29208(11) 0.0309(6) Uani 1 1 d . . .
C6A C 0.2378(4) 0.3515(4) 0.26059(11) 0.0329(7) Uani 1 1 d . . .
H6AA H 0.1556 0.3061 0.2694 0.040 Uiso 1 1 calc R . .
H6AB H 0.2030 0.4479 0.2714 0.040 Uiso 1 1 calc R . .
C7A C 0.3010(3) 0.4800(3) 0.17592(11) 0.0274(6) Uani 1 1 d . . .
C8A C 0.3447(3) 0.4863(3) 0.11438(11) 0.0271(6) Uani 1 1 d . . .
C9A C 0.2258(3) 0.6056(3) 0.08586(11) 0.0277(6) Uani 1 1 d . . .
C10A C 0.1375(4) 0.7251(3) 0.10976(12) 0.0323(7) Uani 1 1 d . . .
H10A H 0.1473 0.7348 0.1449 0.039 Uiso 1 1 calc R . .
C11A C 0.0354(4) 0.8297(3) 0.08202(14) 0.0368(7) Uani 1 1 d . . .
H11A H -0.0229 0.9086 0.0987 0.044 Uiso 1 1 calc R . .
C12A C 0.0194(4) 0.8179(3) 0.02957(13) 0.0356(7) Uani 1 1 d . . .
H12A H -0.0501 0.8877 0.0111 0.043 Uiso 1 1 calc R . .
C13A C 0.1079(4) 0.7014(4) 0.00521(13) 0.0395(8) Uani 1 1 d . . .
H13A H 0.0988 0.6929 -0.0301 0.047 Uiso 1 1 calc R . .
C14A C 0.2101(4) 0.5970(3) 0.03285(12) 0.0360(7) Uani 1 1 d . . .
H14A H 0.2696 0.5194 0.0157 0.043 Uiso 1 1 calc R . .
C15A C 0.3557(4) 0.3410(3) 0.09366(11) 0.0302(6) Uani 1 1 d . . .
C16A C 0.2260(4) 0.2956(3) 0.09556(12) 0.0368(7) Uani 1 1 d . . .
H16A H 0.1345 0.3556 0.1071 0.044 Uiso 1 1 calc R . .
C17A C 0.2306(5) 0.1621(4) 0.08050(13) 0.0454(9) Uani 1 1 d . . .
H17A H 0.1426 0.1331 0.0825 0.055 Uiso 1 1 calc R . .
C18A C 0.3639(5) 0.0732(4) 0.06274(13) 0.0502(10) Uani 1 1 d . . .
H18A H 0.3674 -0.0169 0.0534 0.060 Uiso 1 1 calc R . .
C19A C 0.4923(5) 0.1182(4) 0.05877(13) 0.0481(10) Uani 1 1 d . . .
H19A H 0.5828 0.0591 0.0459 0.058 Uiso 1 1 calc R . .
C20A C 0.4888(4) 0.2518(3) 0.07387(12) 0.0371(7) Uani 1 1 d . . .
H20A H 0.5769 0.2812 0.0706 0.045 Uiso 1 1 calc R . .
C21A C 0.4977(3) 0.5227(3) 0.10689(11) 0.0286(6) Uani 1 1 d . . .
C22A C 0.6131(4) 0.4369(3) 0.13532(11) 0.0307(6) Uani 1 1 d . . .
H22A H 0.5957 0.3600 0.1590 0.037 Uiso 1 1 calc R . .
C23A C 0.7525(4) 0.4643(3) 0.12884(12) 0.0330(7) Uani 1 1 d . . .
H23A H 0.8286 0.4044 0.1474 0.040 Uiso 1 1 calc R . .
C24A C 0.7793(4) 0.5804(4) 0.09483(12) 0.0354(7) Uani 1 1 d . . .
H24A H 0.8729 0.5994 0.0907 0.042 Uiso 1 1 calc R . .
C25A C 0.6656(4) 0.6677(4) 0.06713(13) 0.0368(7) Uani 1 1 d . . .
H25A H 0.6828 0.7463 0.0444 0.044 Uiso 1 1 calc R . .
C26A C 0.5261(4) 0.6394(3) 0.07274(12) 0.0331(7) Uani 1 1 d . . .
H26A H 0.4509 0.6988 0.0536 0.040 Uiso 1 1 calc R . .
O1B O 0.6662(2) 0.5532(2) 0.33884(8) 0.0323(5) Uani 1 1 d . . .
N1B N 0.5430(3) 0.6941(3) 0.23232(10) 0.0295(5) Uani 1 1 d . . .
N2B N 0.8684(3) 0.5975(3) 0.28994(9) 0.0255(5) Uani 1 1 d . . .
H2BN H 0.9530 0.6178 0.2888 0.031 Uiso 1 1 calc R . .
C1B C 0.4291(4) 0.8089(4) 0.21842(13) 0.0381(7) Uani 1 1 d . . .
H1B H 0.3326 0.7969 0.2221 0.046 Uiso 1 1 calc R . .
C2B C 0.4509(5) 0.9408(4) 0.19929(15) 0.0484(9) Uani 1 1 d . . .
H2B H 0.3705 1.0163 0.1899 0.058 Uiso 1 1 calc R . .
C3B C 0.5913(5) 0.9608(4) 0.19407(16) 0.0506(10) Uani 1 1 d . . .
H3B H 0.6079 1.0502 0.1817 0.061 Uiso 1 1 calc R . .
C4B C 0.7082(4) 0.8463(4) 0.20745(14) 0.0400(8) Uani 1 1 d . . .
H4B H 0.8051 0.8576 0.2038 0.048 Uiso 1 1 calc R . .
C5B C 0.6813(3) 0.7142(3) 0.22642(11) 0.0285(6) Uani 1 1 d . . .
C6B C 0.8099(3) 0.5884(3) 0.24027(11) 0.0276(6) Uani 1 1 d . . .
H6BA H 0.7770 0.5009 0.2436 0.033 Uiso 1 1 calc R . .
H6BB H 0.8900 0.5827 0.2112 0.033 Uiso 1 1 calc R . .
C7B C 0.7899(3) 0.5741(3) 0.33700(11) 0.0235(6) Uani 1 1 d . . .
C8B C 0.8660(3) 0.5592(3) 0.38937(10) 0.0206(5) Uani 1 1 d . . .
C9B C 0.8847(3) 0.4002(3) 0.41123(11) 0.0223(5) Uani 1 1 d . . .
C10B C 0.8658(3) 0.3584(3) 0.46564(11) 0.0257(6) Uani 1 1 d . . .
H10B H 0.8430 0.4271 0.4897 0.031 Uiso 1 1 calc R . .
C11B C 0.8803(3) 0.2155(3) 0.48450(12) 0.0296(6) Uani 1 1 d . . .
H11B H 0.8659 0.1893 0.5210 0.035 Uiso 1 1 calc R . .
C12B C 0.9160(3) 0.1120(3) 0.44937(13) 0.0321(7) Uani 1 1 d . . .
H12B H 0.9233 0.0164 0.4621 0.039 Uiso 1 1 calc R . .
C13B C 0.9409(4) 0.1514(3) 0.39514(13) 0.0321(7) Uani 1 1 d . . .
H13B H 0.9681 0.0818 0.3713 0.039 Uiso 1 1 calc R . .
C14B C 0.9253(3) 0.2940(3) 0.37640(12) 0.0280(6) Uani 1 1 d . . .
H14B H 0.9422 0.3195 0.3399 0.034 Uiso 1 1 calc R . .
C15B C 1.0187(3) 0.5952(3) 0.37951(10) 0.0213(5) Uani 1 1 d . . .
C16B C 1.1467(3) 0.5002(3) 0.39765(11) 0.0233(5) Uani 1 1 d . . .
H16B H 1.1408 0.4116 0.4154 0.028 Uiso 1 1 calc R . .
C17B C 1.2831(3) 0.5361(3) 0.38960(11) 0.0284(6) Uani 1 1 d . . .
H17B H 1.3671 0.4718 0.4025 0.034 Uiso 1 1 calc R . .
C18B C 1.2951(3) 0.6664(3) 0.36265(12) 0.0298(6) Uani 1 1 d . . .
H18B H 1.3868 0.6894 0.3568 0.036 Uiso 1 1 calc R . .
C19B C 1.1685(3) 0.7625(3) 0.34434(12) 0.0290(6) Uani 1 1 d . . .
H19B H 1.1754 0.8505 0.3261 0.035 Uiso 1 1 calc R . .
C20B C 1.0320(3) 0.7278(3) 0.35317(11) 0.0254(6) Uani 1 1 d . . .
H20B H 0.9477 0.7938 0.3414 0.031 Uiso 1 1 calc R . .
C21B C 0.7573(3) 0.6540(3) 0.42980(11) 0.0228(5) Uani 1 1 d . . .
C22B C 0.8009(3) 0.7495(3) 0.45579(12) 0.0313(6) Uani 1 1 d . . .
H22B H 0.8965 0.7632 0.4471 0.038 Uiso 1 1 calc R . .
C23B C 0.7034(4) 0.8254(4) 0.49486(14) 0.0411(8) Uani 1 1 d . . .
H23B H 0.7349 0.8888 0.5121 0.049 Uiso 1 1 calc R . .
C24B C 0.5617(4) 0.8076(4) 0.50813(14) 0.0391(8) Uani 1 1 d . . .
H24B H 0.4965 0.8597 0.5338 0.047 Uiso 1 1 calc R . .
C25B C 0.5168(4) 0.7113(4) 0.48295(13) 0.0371(7) Uani 1 1 d . . .
H25B H 0.4212 0.6976 0.4920 0.044 Uiso 1 1 calc R . .
C26B C 0.6135(3) 0.6350(3) 0.44435(12) 0.0311(6) Uani 1 1 d . . .
H26B H 0.5821 0.5702 0.4278 0.037 Uiso 1 1 calc R . .
P1 P -0.02993(17) 0.09304(16) 0.22907(6) 0.0289(2) Uani 0.882(3) 1 d PDU A 1
F1 F -0.1328(3) 0.0183(3) 0.27139(10) 0.0549(7) Uani 0.882(3) 1 d PDU A 1
F2 F 0.0536(3) -0.0579(3) 0.20885(14) 0.0604(9) Uani 0.882(3) 1 d PDU A 1
F3 F -0.1425(4) 0.1195(3) 0.18580(12) 0.0655(9) Uani 0.882(3) 1 d PDU A 1
F4 F 0.0755(4) 0.1706(3) 0.18875(11) 0.0730(10) Uani 0.882(3) 1 d PDU A 1
F5 F -0.1113(3) 0.2446(2) 0.25002(12) 0.0570(8) Uani 0.882(3) 1 d PDU A 1
F6 F 0.0852(3) 0.0682(3) 0.27238(12) 0.0652(9) Uani 0.882(3) 1 d PDU A 1
P1' P -0.0271(11) 0.0897(11) 0.2253(4) 0.0289(2) Uani 0.118(3) 1 d PDU A 2
F1' F -0.1997(12) 0.0954(18) 0.2350(7) 0.067(4) Uani 0.118(3) 1 d PDU A 2
F2' F 0.0120(18) -0.0773(11) 0.2210(7) 0.053(4) Uani 0.118(3) 1 d PDU A 2
F3' F -0.0373(19) 0.1191(18) 0.1631(4) 0.063(4) Uani 0.118(3) 1 d PDU A 2
F4' F 0.1456(11) 0.0846(16) 0.2162(6) 0.048(3) Uani 0.118(3) 1 d PDU A 2
F5' F -0.0648(17) 0.2568(11) 0.2295(6) 0.044(4) Uani 0.118(3) 1 d PDU A 2
F6' F -0.018(2) 0.0600(17) 0.2877(4) 0.070(4) Uani 0.118(3) 1 d PDU A 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 0.0383(2) 0.0316(2) 0.0381(2) -0.01070(16) 0.00032(16) -0.01338(17)
O1A 0.0736(17) 0.0312(12) 0.0248(11) -0.0067(9) -0.0130(11) -0.0095(11)
N1A 0.0340(13) 0.0332(14) 0.0257(12) -0.0098(10) 0.0007(10) -0.0117(11)
N2A 0.0505(16) 0.0294(13) 0.0193(12) -0.0063(10) -0.0021(11) -0.0138(12)
C1A 0.0355(17) 0.0384(18) 0.0366(17) -0.0096(14) -0.0013(13) -0.0137(14)
C2A 0.0395(18) 0.051(2) 0.0316(17) -0.0060(15) -0.0062(14) -0.0128(15)
C3A 0.058(2) 0.046(2) 0.0318(17) 0.0042(15) -0.0094(15) -0.0245(17)
C4A 0.050(2) 0.051(2) 0.0256(15) 0.0006(14) -0.0087(14) -0.0295(17)
C5A 0.0376(16) 0.0406(17) 0.0190(13) -0.0102(12) 0.0025(12) -0.0168(14)
C6A 0.0376(17) 0.0461(18) 0.0192(14) -0.0054(13) -0.0004(12) -0.0179(14)
C7A 0.0380(16) 0.0256(14) 0.0195(13) -0.0047(11) -0.0118(11) -0.0043(12)
C8A 0.0410(16) 0.0218(14) 0.0185(13) -0.0032(11) -0.0091(11) -0.0044(12)
C9A 0.0386(16) 0.0244(14) 0.0212(14) -0.0025(11) -0.0083(12) -0.0075(12)
C10A 0.0416(17) 0.0297(16) 0.0268(15) -0.0078(12) -0.0126(13) -0.0044(13)
C11A 0.0454(19) 0.0264(16) 0.0396(18) -0.0084(13) -0.0114(14) -0.0049(13)
C12A 0.0432(18) 0.0280(16) 0.0364(17) 0.0041(13) -0.0169(14) -0.0077(13)
C13A 0.054(2) 0.0401(18) 0.0224(15) -0.0012(13) -0.0141(14) -0.0049(15)
C14A 0.0502(19) 0.0323(16) 0.0233(15) -0.0061(12) -0.0096(13) -0.0020(14)
C15A 0.0533(19) 0.0232(14) 0.0149(13) -0.0008(11) -0.0122(12) -0.0074(13)
C16A 0.057(2) 0.0322(17) 0.0243(15) -0.0060(13) -0.0103(14) -0.0120(15)
C17A 0.084(3) 0.0377(19) 0.0245(16) -0.0021(14) -0.0157(17) -0.0280(19)
C18A 0.105(3) 0.0233(16) 0.0237(16) -0.0046(13) -0.0191(18) -0.0120(19)
C19A 0.081(3) 0.0297(17) 0.0266(17) -0.0097(14) -0.0102(17) 0.0024(18)
C20A 0.059(2) 0.0305(16) 0.0196(14) -0.0069(12) -0.0073(13) -0.0036(15)
C21A 0.0401(17) 0.0245(14) 0.0212(14) -0.0050(11) -0.0067(12) -0.0051(12)
C22A 0.0435(17) 0.0270(15) 0.0201(14) -0.0023(11) -0.0064(12) -0.0048(13)
C23A 0.0390(17) 0.0356(17) 0.0230(14) -0.0084(12) -0.0072(12) -0.0026(13)
C24A 0.0418(18) 0.0391(18) 0.0283(16) -0.0087(13) -0.0049(13) -0.0121(14)
C25A 0.051(2) 0.0312(16) 0.0293(16) -0.0019(13) -0.0049(14) -0.0130(14)
C26A 0.0449(18) 0.0267(15) 0.0272(15) -0.0021(12) -0.0093(13) -0.0060(13)
O1B 0.0293(11) 0.0465(13) 0.0253(10) 0.0002(9) -0.0109(8) -0.0144(9)
N1B 0.0370(14) 0.0319(13) 0.0223(12) -0.0064(10) -0.0118(10) -0.0073(11)
N2B 0.0266(12) 0.0299(13) 0.0215(12) -0.0013(9) -0.0091(9) -0.0073(10)
C1B 0.0397(18) 0.0398(18) 0.0357(17) -0.0103(14) -0.0179(14) -0.0014(14)
C2B 0.065(2) 0.0335(18) 0.045(2) -0.0027(15) -0.0327(18) 0.0027(17)
C3B 0.077(3) 0.0291(18) 0.049(2) 0.0089(15) -0.029(2) -0.0154(18)
C4B 0.054(2) 0.0357(18) 0.0356(17) 0.0022(14) -0.0182(15) -0.0169(15)
C5B 0.0399(16) 0.0290(15) 0.0191(13) -0.0026(11) -0.0123(12) -0.0085(13)
C6B 0.0346(15) 0.0314(15) 0.0191(13) -0.0037(11) -0.0089(11) -0.0087(12)
C7B 0.0271(14) 0.0199(13) 0.0234(14) -0.0021(10) -0.0076(11) -0.0034(11)
C8B 0.0216(13) 0.0223(13) 0.0180(12) -0.0030(10) -0.0062(10) -0.0031(10)
C9B 0.0215(13) 0.0236(14) 0.0230(13) -0.0016(11) -0.0075(10) -0.0057(10)
C10B 0.0252(14) 0.0275(14) 0.0243(14) -0.0039(11) -0.0061(11) -0.0040(11)
C11B 0.0271(14) 0.0329(16) 0.0259(14) 0.0057(12) -0.0065(11) -0.0053(12)
C12B 0.0306(15) 0.0240(15) 0.0423(18) 0.0038(13) -0.0147(13) -0.0059(12)
C13B 0.0378(17) 0.0242(15) 0.0361(17) -0.0073(12) -0.0125(13) -0.0045(12)
C14B 0.0329(15) 0.0283(15) 0.0228(14) -0.0040(11) -0.0083(11) -0.0045(12)
C15B 0.0238(13) 0.0246(13) 0.0166(12) -0.0063(10) -0.0040(10) -0.0053(10)
C16B 0.0254(13) 0.0255(14) 0.0186(13) -0.0053(10) -0.0038(10) -0.0036(11)
C17B 0.0227(14) 0.0357(16) 0.0261(14) -0.0078(12) -0.0056(11) -0.0023(12)
C18B 0.0247(14) 0.0403(17) 0.0275(15) -0.0091(13) -0.0007(11) -0.0119(12)
C19B 0.0342(16) 0.0282(15) 0.0262(14) -0.0018(12) -0.0032(12) -0.0112(12)
C20B 0.0262(14) 0.0266(14) 0.0240(14) -0.0044(11) -0.0060(11) -0.0050(11)
C21B 0.0243(13) 0.0208(13) 0.0207(13) -0.0001(10) -0.0061(10) -0.0007(10)
C22B 0.0307(15) 0.0319(16) 0.0340(16) -0.0109(13) 0.0008(12) -0.0110(12)
C23B 0.049(2) 0.0370(18) 0.0403(19) -0.0172(15) 0.0074(15) -0.0164(15)
C24B 0.0414(18) 0.0323(17) 0.0366(18) -0.0088(14) 0.0073(14) -0.0009(14)
C25B 0.0259(15) 0.0443(19) 0.0373(17) -0.0037(14) 0.0014(13) -0.0054(13)
C26B 0.0260(14) 0.0362(16) 0.0329(16) -0.0073(13) -0.0054(12) -0.0078(12)
P1 0.0350(4) 0.0298(4) 0.0243(4) -0.0057(3) -0.0043(3) -0.0103(3)
F1 0.0672(17) 0.0467(14) 0.0494(15) -0.0022(11) 0.0150(13) -0.0243(13)
F2 0.0500(17) 0.0555(17) 0.077(2) -0.0390(16) 0.0021(15) -0.0041(13)
F3 0.096(2) 0.0489(15) 0.0690(19) 0.0168(13) -0.0581(17) -0.0336(15)
F4 0.088(2) 0.096(2) 0.0512(16) -0.0090(16) 0.0155(15) -0.0612(19)
F5 0.075(2) 0.0310(13) 0.062(2) -0.0143(12) -0.0048(15) -0.0059(12)
F6 0.085(2) 0.0466(15) 0.079(2) 0.0058(14) -0.0552(18) -0.0249(15)
P1' 0.0350(4) 0.0298(4) 0.0243(4) -0.0057(3) -0.0043(3) -0.0103(3)
F1' 0.057(6) 0.063(8) 0.085(8) -0.028(8) 0.008(6) -0.020(6)
F2' 0.057(9) 0.039(6) 0.064(9) -0.013(6) 0.010(9) -0.017(6)
F3' 0.080(8) 0.074(8) 0.040(5) -0.016(6) -0.021(6) -0.016(8)
F4' 0.045(5) 0.043(7) 0.064(8) -0.010(7) -0.013(6) -0.015(5)
F5' 0.056(8) 0.038(5) 0.044(8) -0.009(6) -0.018(7) -0.013(6)
F6' 0.095(9) 0.063(8) 0.036(5) 0.000(6) -0.007(6) 0.005(9)

_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 N1B 1.921(3) . ?
Cu1 N1A 1.935(3) . ?
O1A C7A 1.228(4) . ?
N1A C1A 1.340(4) . ?
N1A C5A 1.354(4) . ?
N2A C7A 1.325(4) . ?
N2A C6A 1.453(4) . ?
N2A H2AN 0.8600 . ?
C1A C2A 1.376(5) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.379(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.380(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.381(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.511(5) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.557(4) . ?
C8A C21A 1.543(4) . ?
C8A C15A 1.548(4) . ?
C8A C9A 1.552(4) . ?
C9A C14A 1.391(4) . ?
C9A C10A 1.392(4) . ?
C10A C11A 1.383(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.385(5) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.376(5) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.382(5) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C15A C20A 1.384(5) . ?
C15A C16A 1.388(5) . ?
C16A C17A 1.392(5) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.368(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.369(6) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.396(5) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A C26A 1.394(4) . ?
C21A C22A 1.397(4) . ?
C22A C23A 1.381(5) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.383(5) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.380(5) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.386(5) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
O1B C7B 1.219(3) . ?
N1B C5B 1.342(4) . ?
N1B C1B 1.365(4) . ?
N2B C7B 1.338(4) . ?
N2B C6B 1.465(3) . ?
N2B H2BN 0.8600 . ?
C1B C2B 1.368(5) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.362(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.377(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.386(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.509(4) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.566(4) . ?
C8B C15B 1.537(4) . ?
C8B C9B 1.543(4) . ?
C8B C21B 1.549(4) . ?
C9B C10B 1.388(4) . ?
C9B C14B 1.393(4) . ?
C10B C11B 1.385(4) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.379(5) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.384(5) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.380(4) . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15B C16B 1.392(4) . ?
C15B C20B 1.399(4) . ?
C16B C17B 1.390(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.381(4) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.389(4) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.386(4) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.382(4) . ?
C21B C26B 1.396(4) . ?
C22B C23B 1.395(4) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.369(5) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.383(5) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.384(4) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
P1 F3 1.575(2) . ?
P1 F1 1.576(2) . ?
P1 F4 1.580(2) . ?
P1 F2 1.583(2) . ?
P1 F5 1.591(2) . ?
P1 F6 1.595(2) . ?
P1' F3' 1.580(4) . ?
P1' F6' 1.582(4) . ?
P1' F1' 1.582(4) . ?
P1' F2' 1.583(4) . ?
P1' F5' 1.584(4) . ?
P1' F4' 1.585(4) . ?

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
N1B Cu1 N1A 170.64(11) . . ?
C1A N1A C5A 117.5(3) . . ?
C1A N1A Cu1 115.7(2) . . ?
C5A N1A Cu1 126.8(2) . . ?
C7A N2A C6A 121.1(3) . . ?
C7A N2A H2AN 119.5 . . ?
C6A N2A H2AN 119.5 . . ?
N1A C1A C2A 123.6(3) . . ?
N1A C1A H1A 118.2 . . ?
C2A C1A H1A 118.2 . . ?
C1A C2A C3A 119.0(3) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C2A C3A C4A 118.1(3) . . ?
C2A C3A H3A 121.0 . . ?
C4A C3A H3A 121.0 . . ?
C3A C4A C5A 120.4(3) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
N1A C5A C4A 121.5(3) . . ?
N1A C5A C6A 118.1(3) . . ?
C4A C5A C6A 120.5(3) . . ?
N2A C6A C5A 113.5(3) . . ?
N2A C6A H6AA 108.9 . . ?
C5A C6A H6AA 108.9 . . ?
N2A C6A H6AB 108.9 . . ?
C5A C6A H6AB 108.9 . . ?
H6AA C6A H6AB 107.7 . . ?
O1A C7A N2A 120.9(3) . . ?
O1A C7A C8A 118.6(3) . . ?
N2A C7A C8A 120.1(2) . . ?
C21A C8A C15A 111.7(2) . . ?
C21A C8A C9A 111.5(2) . . ?
C15A C8A C9A 109.3(2) . . ?
C21A C8A C7A 103.6(2) . . ?
C15A C8A C7A 111.1(2) . . ?
C9A C8A C7A 109.6(2) . . ?
C14A C9A C10A 117.7(3) . . ?
C14A C9A C8A 118.8(3) . . ?
C10A C9A C8A 123.5(2) . . ?
C11A C10A C9A 121.0(3) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 120.5(3) . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A H11A 119.7 . . ?
C13A C12A C11A 119.0(3) . . ?
C13A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
C12A C13A C14A 120.5(3) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C13A C14A C9A 121.3(3) . . ?
C13A C14A H14A 119.4 . . ?
C9A C14A H14A 119.4 . . ?
C20A C15A C16A 117.7(3) . . ?
C20A C15A C8A 123.5(3) . . ?
C16A C15A C8A 118.8(3) . . ?
C15A C16A C17A 121.2(3) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C18A C17A C16A 120.3(4) . . ?
C18A C17A H17A 119.9 . . ?
C16A C17A H17A 119.9 . . ?
C17A C18A C19A 119.4(3) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
C18A C19A C20A 120.8(4) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A H19A 119.6 . . ?
C15A C20A C19A 120.6(4) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C26A C21A C22A 118.0(3) . . ?
C26A C21A C8A 122.5(3) . . ?
C22A C21A C8A 119.5(3) . . ?
C23A C22A C21A 121.1(3) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 120.3(3) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C25A C24A C23A 119.3(3) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 120.8(3) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C25A C26A C21A 120.5(3) . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
C5B N1B C1B 117.4(3) . . ?
C5B N1B Cu1 124.1(2) . . ?
C1B N1B Cu1 118.5(2) . . ?
C7B N2B C6B 119.8(2) . . ?
C7B N2B H2BN 120.1 . . ?
C6B N2B H2BN 120.1 . . ?
N1B C1B C2B 122.8(3) . . ?
N1B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
C3B C2B C1B 119.4(3) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C2B C3B C4B 118.8(3) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C3B C4B C5B 119.8(3) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
N1B C5B C4B 121.7(3) . . ?
N1B C5B C6B 118.6(3) . . ?
C4B C5B C6B 119.7(3) . . ?
N2B C6B C5B 113.3(2) . . ?
N2B C6B H6BA 108.9 . . ?
C5B C6B H6BA 108.9 . . ?
N2B C6B H6BB 108.9 . . ?
C5B C6B H6BB 108.9 . . ?
H6BA C6B H6BB 107.7 . . ?
O1B C7B N2B 120.5(2) . . ?
O1B C7B C8B 120.6(2) . . ?
N2B C7B C8B 118.7(2) . . ?
C15B C8B C9B 110.3(2) . . ?
C15B C8B C21B 111.3(2) . . ?
C9B C8B C21B 108.7(2) . . ?
C15B C8B C7B 113.2(2) . . ?
C9B C8B C7B 104.0(2) . . ?
C21B C8B C7B 108.9(2) . . ?
C10B C9B C14B 118.1(3) . . ?
C10B C9B C8B 121.6(2) . . ?
C14B C9B C8B 120.3(2) . . ?
C11B C10B C9B 120.8(3) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C12B C11B C10B 120.3(3) . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B H11B 119.8 . . ?
C11B C12B C13B 119.6(3) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C14B C13B C12B 120.0(3) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C9B 121.1(3) . . ?
C13B C14B H14B 119.4 . . ?
C9B C14B H14B 119.4 . . ?
C16B C15B C20B 117.8(3) . . ?
C16B C15B C8B 121.7(2) . . ?
C20B C15B C8B 120.4(2) . . ?
C17B C16B C15B 121.0(3) . . ?
C17B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C18B C17B C16B 120.5(3) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C19B 119.3(3) . . ?
C17B C18B H18B 120.4 . . ?
C19B C18B H18B 120.4 . . ?
C20B C19B C18B 120.2(3) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C15B 121.2(3) . . ?
C19B C20B H20B 119.4 . . ?
C15B C20B H20B 119.4 . . ?
C22B C21B C26B 117.9(3) . . ?
C22B C21B C8B 122.4(3) . . ?
C26B C21B C8B 119.5(2) . . ?
C21B C22B C23B 120.9(3) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C24B C23B C22B 120.7(3) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 119.2(3) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C24B C25B C26B 120.3(3) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B C21B 121.0(3) . . ?
C25B C26B H26B 119.5 . . ?
C21B C26B H26B 119.5 . . ?
F3 P1 F1 91.97(17) . . ?
F3 P1 F4 90.16(18) . . ?
F1 P1 F4 177.46(18) . . ?
F3 P1 F2 90.20(16) . . ?
F1 P1 F2 89.62(16) . . ?
F4 P1 F2 91.74(18) . . ?
F3 P1 F5 90.87(16) . . ?
F1 P1 F5 90.61(16) . . ?
F4 P1 F5 87.99(17) . . ?
F2 P1 F5 178.89(17) . . ?
F3 P1 F6 179.07(19) . . ?
F1 P1 F6 88.90(17) . . ?
F4 P1 F6 88.96(18) . . ?
F2 P1 F6 90.14(16) . . ?
F5 P1 F6 88.78(16) . . ?
F3' P1' F6' 179.5(5) . . ?
F3' P1' F1' 89.9(4) . . ?
F6' P1' F1' 89.6(4) . . ?
F3' P1' F2' 89.8(4) . . ?
F6' P1' F2' 90.0(4) . . ?
F1' P1' F2' 90.3(4) . . ?
F3' P1' F5' 90.1(4) . . ?
F6' P1' F5' 90.0(4) . . ?
F1' P1' F5' 90.2(4) . . ?
F2' P1' F5' 179.5(5) . . ?
F3' P1' F4' 90.6(4) . . ?
F6' P1' F4' 89.9(4) . . ?
F1' P1' F4' 179.4(5) . . ?
F2' P1' F4' 90.0(4) . . ?
F5' P1' F4' 89.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
#N1B Cu1 N1A C1A -0.2(8) . . . . ?
#N1B Cu1 N1A C5A 177.6(6) . . . . ?
#N1A Cu1 N1B C5B 22.9(8) . . . . ?
#N1A Cu1 N1B C1B -155.8(6) . . . . ?
C5A N1A C1A C2A 0.3(5) . . . . ?
Cu1 N1A C1A C2A 178.3(3) . . . . ?
N1A C1A C2A C3A -0.4(5) . . . . ?
C1A C2A C3A C4A 0.2(5) . . . . ?
C2A C3A C4A C5A 0.0(5) . . . . ?
C1A N1A C5A C4A -0.1(4) . . . . ?
Cu1 N1A C5A C4A -177.8(2) . . . . ?
C1A N1A C5A C6A 178.3(3) . . . . ?
Cu1 N1A C5A C6A 0.5(4) . . . . ?
C3A C4A C5A N1A -0.1(5) . . . . ?
C3A C4A C5A C6A -178.4(3) . . . . ?
C7A N2A C6A C5A -104.4(3) . . . . ?
N1A C5A C6A N2A 71.4(4) . . . . ?
C4A C5A C6A N2A -110.2(3) . . . . ?
C6A N2A C7A O1A 6.8(5) . . . . ?
C6A N2A C7A C8A 179.8(3) . . . . ?
O1A C7A C8A C21A 52.8(3) . . . . ?
N2A C7A C8A C21A -120.3(3) . . . . ?
O1A C7A C8A C15A 172.9(3) . . . . ?
N2A C7A C8A C15A -0.3(4) . . . . ?
O1A C7A C8A C9A -66.3(4) . . . . ?
N2A C7A C8A C9A 120.6(3) . . . . ?
C21A C8A C9A C14A 89.3(3) . . . . ?
C15A C8A C9A C14A -34.7(4) . . . . ?
C7A C8A C9A C14A -156.6(3) . . . . ?
C21A C8A C9A C10A -87.8(3) . . . . ?
C15A C8A C9A C10A 148.2(3) . . . . ?
C7A C8A C9A C10A 26.3(4) . . . . ?
C14A C9A C10A C11A 1.5(5) . . . . ?
C8A C9A C10A C11A 178.6(3) . . . . ?
C9A C10A C11A C12A -0.3(5) . . . . ?
C10A C11A C12A C13A -0.8(5) . . . . ?
C11A C12A C13A C14A 0.7(5) . . . . ?
C12A C13A C14A C9A 0.6(6) . . . . ?
C10A C9A C14A C13A -1.6(5) . . . . ?
C8A C9A C14A C13A -178.9(3) . . . . ?
C21A C8A C15A C20A 3.6(4) . . . . ?
C9A C8A C15A C20A 127.4(3) . . . . ?
C7A C8A C15A C20A -111.6(3) . . . . ?
C21A C8A C15A C16A -177.4(3) . . . . ?
C9A C8A C15A C16A -53.6(3) . . . . ?
C7A C8A C15A C16A 67.5(3) . . . . ?
C20A C15A C16A C17A 3.0(4) . . . . ?
C8A C15A C16A C17A -176.1(3) . . . . ?
C15A C16A C17A C18A -0.9(5) . . . . ?
C16A C17A C18A C19A -1.5(5) . . . . ?
C17A C18A C19A C20A 1.6(5) . . . . ?
C16A C15A C20A C19A -2.9(4) . . . . ?
C8A C15A C20A C19A 176.2(3) . . . . ?
C18A C19A C20A C15A 0.6(5) . . . . ?
C15A C8A C21A C26A 114.8(3) . . . . ?
C9A C8A C21A C26A -7.8(4) . . . . ?
C7A C8A C21A C26A -125.5(3) . . . . ?
C15A C8A C21A C22A -65.5(3) . . . . ?
C9A C8A C21A C22A 171.9(2) . . . . ?
C7A C8A C21A C22A 54.1(3) . . . . ?
C26A C21A C22A C23A -1.7(4) . . . . ?
C8A C21A C22A C23A 178.7(3) . . . . ?
C21A C22A C23A C24A 1.7(4) . . . . ?
C22A C23A C24A C25A -0.6(5) . . . . ?
C23A C24A C25A C26A -0.5(5) . . . . ?
C24A C25A C26A C21A 0.5(5) . . . . ?
C22A C21A C26A C25A 0.6(4) . . . . ?
C8A C21A C26A C25A -179.8(3) . . . . ?
C5B N1B C1B C2B -0.2(5) . . . . ?
Cu1 N1B C1B C2B 178.6(3) . . . . ?
N1B C1B C2B C3B -0.6(5) . . . . ?
C1B C2B C3B C4B 1.1(6) . . . . ?
C2B C3B C4B C5B -0.7(6) . . . . ?
C1B N1B C5B C4B 0.6(4) . . . . ?
Cu1 N1B C5B C4B -178.1(2) . . . . ?
C1B N1B C5B C6B -178.6(3) . . . . ?
Cu1 N1B C5B C6B 2.6(4) . . . . ?
C3B C4B C5B N1B -0.1(5) . . . . ?
C3B C4B C5B C6B 179.1(3) . . . . ?
C7B N2B C6B C5B 73.6(3) . . . . ?
N1B C5B C6B N2B -107.2(3) . . . . ?
C4B C5B C6B N2B 73.6(4) . . . . ?
C6B N2B C7B O1B -4.2(4) . . . . ?
C6B N2B C7B C8B 170.0(2) . . . . ?
O1B C7B C8B C15B -177.7(2) . . . . ?
N2B C7B C8B C15B 8.1(3) . . . . ?
O1B C7B C8B C9B 62.5(3) . . . . ?
N2B C7B C8B C9B -111.7(3) . . . . ?
O1B C7B C8B C21B -53.3(3) . . . . ?
N2B C7B C8B C21B 132.5(3) . . . . ?
C15B C8B C9B C10B 95.5(3) . . . . ?
C21B C8B C9B C10B -26.8(3) . . . . ?
C7B C8B C9B C10B -142.8(3) . . . . ?
C15B C8B C9B C14B -82.8(3) . . . . ?
C21B C8B C9B C14B 154.9(2) . . . . ?
C7B C8B C9B C14B 38.9(3) . . . . ?
C14B C9B C10B C11B -2.9(4) . . . . ?
C8B C9B C10B C11B 178.8(2) . . . . ?
C9B C10B C11B C12B 0.9(4) . . . . ?
C10B C11B C12B C13B 1.6(4) . . . . ?
C11B C12B C13B C14B -2.0(5) . . . . ?
C12B C13B C14B C9B 0.0(5) . . . . ?
C10B C9B C14B C13B 2.4(4) . . . . ?
C8B C9B C14B C13B -179.2(3) . . . . ?
C9B C8B C15B C16B -10.4(3) . . . . ?
C21B C8B C15B C16B 110.4(3) . . . . ?
C7B C8B C15B C16B -126.5(3) . . . . ?
C9B C8B C15B C20B 171.6(2) . . . . ?
C21B C8B C15B C20B -67.6(3) . . . . ?
C7B C8B C15B C20B 55.5(3) . . . . ?
C20B C15B C16B C17B -0.3(4) . . . . ?
C8B C15B C16B C17B -178.3(2) . . . . ?
C15B C16B C17B C18B -0.9(4) . . . . ?
C16B C17B C18B C19B 1.0(4) . . . . ?
C17B C18B C19B C20B 0.1(4) . . . . ?
C18B C19B C20B C15B -1.3(4) . . . . ?
C16B C15B C20B C19B 1.4(4) . . . . ?
C8B C15B C20B C19B 179.4(2) . . . . ?
C15B C8B C21B C22B -4.6(4) . . . . ?
C9B C8B C21B C22B 117.2(3) . . . . ?
C7B C8B C21B C22B -130.1(3) . . . . ?
C15B C8B C21B C26B -179.0(2) . . . . ?
C9B C8B C21B C26B -57.3(3) . . . . ?
C7B C8B C21B C26B 55.4(3) . . . . ?
C26B C21B C22B C23B -0.7(5) . . . . ?
C8B C21B C22B C23B -175.2(3) . . . . ?
C21B C22B C23B C24B -0.4(5) . . . . ?
C22B C23B C24B C25B 1.1(5) . . . . ?
C23B C24B C25B C26B -0.8(5) . . . . ?
C24B C25B C26B C21B -0.3(5) . . . . ?
C22B C21B C26B C25B 1.0(4) . . . . ?
C8B C21B C26B C25B 175.7(3) . . . . ?

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
N2A H2AN F4 0.86 2.52 3.061(4) 122.0 .
N2A H2AN F4' 0.86 2.63 3.204(14) 125.6 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.068

#===END
data_compound_4_
_database_code_depnum_ccdc_archive 'CCDC 627608'
#data_bh5046s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cu N3 O P, P F6, C H2 Cl2'
_chemical_formula_sum            'C29 H30 Cl2 Cu F6 N3 O P2'
_chemical_formula_weight         746.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.008(2)
_cell_length_b                   11.738(4)
_cell_length_c                   17.289(5)
_cell_angle_alpha                86.917(5)
_cell_angle_beta                 89.583(5)
_cell_angle_gamma                84.150(5)
_cell_volume                     1614.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    97(2)
_cell_measurement_reflns_used    6062
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.10

_exptl_crystal_description       square
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      97(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16793
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6340
_reflns_number_gt                5143
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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^)+(0.0700P)^2^+1.5000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6340
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54034(5) 0.68853(3) 0.30141(2) 0.02326(12) Uani 1 1 d . . .
P1 P 0.65278(10) 0.68310(6) 0.18517(5) 0.02091(18) Uani 1 1 d . . .
O1 O 0.6157(3) 0.54250(18) 0.37908(13) 0.0264(5) Uani 1 1 d . . .
N1 N 0.2916(3) 0.6819(2) 0.33241(15) 0.0225(5) Uani 1 1 d . . .
N2 N 0.4271(3) 0.4152(2) 0.36210(18) 0.0279(6) Uani 1 1 d . . .
H2N H 0.401(5) 0.359(4) 0.378(2) 0.033 Uiso 1 1 d . . .
N3 N 0.5970(3) 0.8223(2) 0.36259(16) 0.0272(6) Uani 1 1 d . . .
C1 C 0.2040(4) 0.7709(3) 0.36514(19) 0.0259(7) Uani 1 1 d . . .
H1 H 0.2509 0.8421 0.3644 0.031 Uiso 1 1 calc R . .
C2 C 0.0492(4) 0.7637(3) 0.3997(2) 0.0302(7) Uani 1 1 d . . .
H2 H -0.0079 0.8284 0.4227 0.036 Uiso 1 1 calc R . .
C3 C -0.0217(4) 0.6610(3) 0.4005(2) 0.0329(8) Uani 1 1 d . . .
H3 H -0.1279 0.6537 0.4240 0.040 Uiso 1 1 calc R . .
C4 C 0.0655(4) 0.5698(3) 0.3665(2) 0.0299(7) Uani 1 1 d . . .
H4 H 0.0186 0.4988 0.3652 0.036 Uiso 1 1 calc R . .
C5 C 0.2229(4) 0.5816(3) 0.33390(19) 0.0249(7) Uani 1 1 d . . .
C6 C 0.3285(4) 0.4816(3) 0.3018(2) 0.0277(7) Uani 1 1 d . . .
H6A H 0.2547 0.4315 0.2770 0.033 Uiso 1 1 calc R . .
H6B H 0.4048 0.5102 0.2616 0.033 Uiso 1 1 calc R . .
C7 C 0.5604(4) 0.4493(3) 0.39678(18) 0.0244(7) Uani 1 1 d . . .
C8 C 0.6440(4) 0.3683(3) 0.4578(2) 0.0308(7) Uani 1 1 d . . .
H8A H 0.6860 0.4121 0.4989 0.046 Uiso 1 1 d R . .
H8B H 0.7381 0.3216 0.4348 0.046 Uiso 1 1 d R . .
H8C H 0.5629 0.3183 0.4796 0.046 Uiso 1 1 d R . .
C9 C 0.8123(4) 0.5643(3) 0.16731(18) 0.0233(6) Uani 1 1 d . . .
C10 C 0.8071(4) 0.4604(3) 0.21003(19) 0.0277(7) Uani 1 1 d . . .
H10 H 0.7189 0.4513 0.2461 0.033 Uiso 1 1 calc R . .
C11 C 0.9304(4) 0.3701(3) 0.2000(2) 0.0310(7) Uani 1 1 d . . .
H11 H 0.9257 0.2994 0.2290 0.037 Uiso 1 1 calc R . .
C12 C 1.0599(4) 0.3831(3) 0.1479(2) 0.0342(8) Uani 1 1 d . . .
H12 H 1.1450 0.3217 0.1417 0.041 Uiso 1 1 calc R . .
C13 C 1.0654(4) 0.4852(3) 0.1051(2) 0.0376(9) Uani 1 1 d . . .
H13 H 1.1535 0.4938 0.0689 0.045 Uiso 1 1 calc R . .
C14 C 0.9425(4) 0.5755(3) 0.1148(2) 0.0324(8) Uani 1 1 d . . .
H14 H 0.9474 0.6456 0.0852 0.039 Uiso 1 1 calc R . .
C15 C 0.7618(4) 0.8089(2) 0.15666(19) 0.0234(7) Uani 1 1 d . . .
C16 C 0.8799(4) 0.8408(3) 0.2079(2) 0.0295(7) Uani 1 1 d . . .
H16 H 0.9040 0.7959 0.2546 0.035 Uiso 1 1 calc R . .
C17 C 0.9629(4) 0.9380(3) 0.1913(2) 0.0341(8) Uani 1 1 d . . .
H17 H 1.0437 0.9590 0.2264 0.041 Uiso 1 1 calc R . .
C18 C 0.9273(4) 1.0037(3) 0.1235(2) 0.0358(8) Uani 1 1 d . . .
H18 H 0.9827 1.0705 0.1123 0.043 Uiso 1 1 calc R . .
C19 C 0.8104(4) 0.9722(3) 0.0715(2) 0.0325(8) Uani 1 1 d . . .
H19 H 0.7869 1.0169 0.0247 0.039 Uiso 1 1 calc R . .
C20 C 0.7281(4) 0.8750(3) 0.0884(2) 0.0280(7) Uani 1 1 d . . .
H20 H 0.6482 0.8537 0.0529 0.034 Uiso 1 1 calc R . .
C21 C 0.5009(4) 0.6846(3) 0.10661(18) 0.0225(6) Uani 1 1 d . . .
C22 C 0.5394(4) 0.6368(3) 0.0360(2) 0.0291(7) Uani 1 1 d . . .
H22 H 0.6445 0.5932 0.0290 0.035 Uiso 1 1 calc R . .
C23 C 0.4244(5) 0.6528(3) -0.0242(2) 0.0342(8) Uani 1 1 d . . .
H23 H 0.4518 0.6210 -0.0726 0.041 Uiso 1 1 calc R . .
C24 C 0.2709(4) 0.7145(3) -0.0142(2) 0.0327(8) Uani 1 1 d . . .
H24 H 0.1926 0.7249 -0.0556 0.039 Uiso 1 1 calc R . .
C25 C 0.2307(4) 0.7614(3) 0.0561(2) 0.0306(7) Uani 1 1 d . . .
H25 H 0.1250 0.8043 0.0629 0.037 Uiso 1 1 calc R . .
C26 C 0.3446(4) 0.7457(3) 0.11645(19) 0.0260(7) Uani 1 1 d . . .
H26 H 0.3159 0.7768 0.1650 0.031 Uiso 1 1 calc R . .
C27 C 0.6281(4) 0.9065(3) 0.38523(19) 0.0269(7) Uani 1 1 d . . .
C28 C 0.6692(4) 1.0156(3) 0.4139(2) 0.0337(8) Uani 1 1 d . . .
H28A H 0.7275 1.0013 0.4637 0.062(14) Uiso 1 1 d R . .
H28B H 0.5657 1.0661 0.4208 0.066(14) Uiso 1 1 d R . .
H28C H 0.7420 1.0522 0.3764 0.083(17) Uiso 1 1 d R . .
P2 P 0.14372(10) 0.15800(7) 0.38083(5) 0.0262(2) Uani 1 1 d . . .
F1 F 0.2321(3) 0.22338(17) 0.31079(13) 0.0423(5) Uani 1 1 d . . .
F2 F 0.2823(3) 0.19429(19) 0.43845(14) 0.0501(6) Uani 1 1 d . . .
F3 F 0.0560(3) 0.0921(2) 0.45002(13) 0.0461(6) Uani 1 1 d . . .
F4 F 0.0090(3) 0.1216(2) 0.32236(14) 0.0539(6) Uani 1 1 d . . .
F5 F 0.0300(3) 0.2729(2) 0.39594(15) 0.0534(6) Uani 1 1 d . . .
F6 F 0.2632(3) 0.04360(17) 0.36581(15) 0.0522(6) Uani 1 1 d . . .
Cl1 Cl 0.59040(13) 0.20252(9) 0.21967(7) 0.0507(3) Uani 1 1 d . . .
Cl2 Cl 0.36719(12) 0.09119(9) 0.12145(7) 0.0494(3) Uani 1 1 d . . .
C29 C 0.4931(5) 0.0776(3) 0.2054(2) 0.0377(8) Uani 1 1 d . . .
H29A H 0.4226 0.0607 0.2510 0.045 Uiso 1 1 calc R . .
H29B H 0.5805 0.0122 0.2009 0.045 Uiso 1 1 calc R . .

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 0.0236(2) 0.0191(2) 0.0281(2) -0.00359(15) 0.00440(15) -0.00620(14)
P1 0.0211(4) 0.0145(4) 0.0277(4) -0.0030(3) 0.0037(3) -0.0039(3)
O1 0.0256(11) 0.0221(11) 0.0325(13) -0.0002(9) 0.0014(9) -0.0077(9)
N1 0.0207(13) 0.0182(12) 0.0290(14) -0.0019(11) 0.0011(10) -0.0037(10)
N2 0.0288(15) 0.0124(12) 0.0432(18) -0.0016(12) -0.0012(12) -0.0062(11)
N3 0.0244(14) 0.0230(14) 0.0354(16) -0.0069(12) 0.0043(11) -0.0053(11)
C1 0.0250(16) 0.0200(15) 0.0332(18) -0.0045(13) -0.0027(13) -0.0033(12)
C2 0.0226(16) 0.0320(18) 0.0355(19) -0.0056(15) -0.0019(13) 0.0020(13)
C3 0.0193(16) 0.039(2) 0.040(2) 0.0027(16) 0.0007(14) -0.0042(14)
C4 0.0237(16) 0.0276(17) 0.039(2) 0.0017(15) -0.0045(14) -0.0097(13)
C5 0.0249(16) 0.0220(15) 0.0285(17) -0.0018(13) -0.0044(13) -0.0058(12)
C6 0.0275(16) 0.0216(16) 0.0353(19) -0.0071(14) -0.0023(13) -0.0062(13)
C7 0.0245(16) 0.0204(15) 0.0284(17) -0.0061(13) 0.0059(13) -0.0002(12)
C8 0.0306(17) 0.0260(17) 0.0357(19) 0.0005(14) 0.0000(14) -0.0033(13)
C9 0.0241(15) 0.0187(15) 0.0276(17) -0.0055(13) -0.0022(12) -0.0021(12)
C10 0.0313(17) 0.0222(16) 0.0303(18) -0.0040(14) 0.0005(13) -0.0053(13)
C11 0.0379(19) 0.0173(15) 0.038(2) -0.0062(14) -0.0064(15) -0.0028(13)
C12 0.0299(18) 0.0257(17) 0.047(2) -0.0129(16) -0.0074(15) 0.0045(14)
C13 0.0272(18) 0.0311(19) 0.055(2) -0.0073(17) 0.0122(16) -0.0023(14)
C14 0.0302(17) 0.0240(17) 0.043(2) -0.0009(15) 0.0076(15) -0.0022(14)
C15 0.0204(15) 0.0141(14) 0.0365(18) -0.0058(13) 0.0071(13) -0.0039(11)
C16 0.0293(17) 0.0264(17) 0.0342(19) -0.0062(14) 0.0047(14) -0.0068(13)
C17 0.0311(18) 0.0280(18) 0.046(2) -0.0122(16) 0.0054(15) -0.0100(14)
C18 0.0319(18) 0.0194(16) 0.058(2) -0.0051(16) 0.0110(16) -0.0099(13)
C19 0.0322(18) 0.0195(16) 0.046(2) 0.0037(15) 0.0075(15) -0.0062(13)
C20 0.0278(16) 0.0214(16) 0.0353(19) -0.0032(14) 0.0047(13) -0.0052(13)
C21 0.0231(15) 0.0172(14) 0.0279(17) 0.0005(12) 0.0023(12) -0.0063(11)
C22 0.0322(17) 0.0194(15) 0.0361(19) -0.0053(14) 0.0011(14) -0.0023(13)
C23 0.047(2) 0.0257(17) 0.0309(19) -0.0066(14) -0.0009(15) -0.0069(15)
C24 0.0377(19) 0.0237(17) 0.038(2) 0.0016(15) -0.0104(15) -0.0096(14)
C25 0.0262(16) 0.0225(16) 0.043(2) 0.0038(15) 0.0000(14) -0.0049(13)
C26 0.0298(16) 0.0188(15) 0.0302(18) -0.0020(13) 0.0047(13) -0.0063(12)
C27 0.0208(15) 0.0288(18) 0.0313(18) -0.0016(14) 0.0010(13) -0.0038(13)
C28 0.0313(18) 0.0199(16) 0.052(2) -0.0068(15) -0.0059(16) -0.0073(13)
P2 0.0256(4) 0.0180(4) 0.0361(5) -0.0039(3) 0.0044(3) -0.0064(3)
F1 0.0473(13) 0.0281(11) 0.0521(14) 0.0014(10) 0.0150(10) -0.0089(9)
F2 0.0559(14) 0.0381(12) 0.0597(15) 0.0026(11) -0.0183(12) -0.0230(11)
F3 0.0480(13) 0.0476(13) 0.0456(13) 0.0006(10) 0.0107(10) -0.0216(11)
F4 0.0602(15) 0.0568(15) 0.0500(14) 0.0006(12) -0.0092(11) -0.0324(12)
F5 0.0541(14) 0.0375(13) 0.0653(16) -0.0081(11) 0.0142(12) 0.0134(11)
F6 0.0550(14) 0.0199(10) 0.0803(18) -0.0024(11) 0.0198(12) 0.0011(10)
Cl1 0.0500(6) 0.0488(6) 0.0566(6) -0.0115(5) 0.0053(5) -0.0173(5)
Cl2 0.0398(5) 0.0477(6) 0.0614(7) -0.0111(5) -0.0049(4) -0.0033(4)
C29 0.040(2) 0.0313(19) 0.042(2) -0.0056(16) 0.0081(16) -0.0025(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.031(3) . ?
Cu1 N1 2.067(3) . ?
Cu1 O1 2.159(2) . ?
Cu1 P1 2.1975(10) . ?
P1 C21 1.828(3) . ?
P1 C9 1.830(3) . ?
P1 C15 1.834(3) . ?
O1 C7 1.244(4) . ?
N1 C1 1.347(4) . ?
N1 C5 1.348(4) . ?
N2 C7 1.335(4) . ?
N2 C6 1.455(4) . ?
N2 H2N 0.74(4) . ?
N3 C27 1.133(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.496(5) . ?
C8 H8A 0.9801 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9799 . ?
C9 C14 1.390(5) . ?
C9 C10 1.395(4) . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 C26 1.392(4) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.466(5) . ?
C28 H28A 0.9799 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P2 F5 1.582(2) . ?
P2 F3 1.588(2) . ?
P2 F4 1.589(2) . ?
P2 F1 1.598(2) . ?
P2 F6 1.599(2) . ?
P2 F2 1.601(2) . ?
Cl1 C29 1.759(4) . ?
Cl2 C29 1.764(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 100.36(10) . . ?
N3 Cu1 O1 102.59(10) . . ?
N1 Cu1 O1 90.99(9) . . ?
N3 Cu1 P1 114.48(8) . . ?
N1 Cu1 P1 128.39(8) . . ?
O1 Cu1 P1 115.30(7) . . ?
C21 P1 C9 105.46(14) . . ?
C21 P1 C15 101.37(14) . . ?
C9 P1 C15 102.35(14) . . ?
C21 P1 Cu1 114.31(10) . . ?
C9 P1 Cu1 117.45(11) . . ?
C15 P1 Cu1 114.00(10) . . ?
C7 O1 Cu1 135.6(2) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Cu1 120.9(2) . . ?
C5 N1 Cu1 120.4(2) . . ?
C7 N2 C6 124.9(3) . . ?
C7 N2 H2N 115(3) . . ?
C6 N2 H2N 120(3) . . ?
C27 N3 Cu1 168.7(3) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 121.7(3) . . ?
N2 C6 C5 111.5(3) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 122.5(3) . . ?
O1 C7 C8 120.9(3) . . ?
N2 C7 C8 116.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 P1 122.1(2) . . ?
C10 C9 P1 119.0(2) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C20 C15 C16 119.2(3) . . ?
C20 C15 P1 123.3(2) . . ?
C16 C15 P1 117.5(2) . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C15 C20 C19 120.5(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P1 123.2(2) . . ?
C26 C21 P1 117.4(2) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N3 C27 C28 179.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F5 P2 F3 91.13(13) . . ?
F5 P2 F4 90.93(15) . . ?
F3 P2 F4 89.90(13) . . ?
F5 P2 F1 89.26(12) . . ?
F3 P2 F1 179.53(13) . . ?
F4 P2 F1 89.83(13) . . ?
F5 P2 F6 178.42(14) . . ?
F3 P2 F6 89.76(13) . . ?
F4 P2 F6 90.37(15) . . ?
F1 P2 F6 89.86(12) . . ?
F5 P2 F2 89.74(14) . . ?
F3 P2 F2 90.99(13) . . ?
F4 P2 F2 178.88(15) . . ?
F1 P2 F2 89.28(13) . . ?
F6 P2 F2 88.94(14) . . ?
Cl1 C29 Cl2 112.2(2) . . ?
Cl1 C29 H29A 109.2 . . ?
Cl2 C29 H29A 109.2 . . ?
Cl1 C29 H29B 109.2 . . ?
Cl2 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 P1 C21 -122.39(13) . . . . ?
N1 Cu1 P1 C21 5.41(14) . . . . ?
O1 Cu1 P1 C21 118.91(12) . . . . ?
N3 Cu1 P1 C9 113.25(14) . . . . ?
N1 Cu1 P1 C9 -118.96(14) . . . . ?
O1 Cu1 P1 C9 -5.45(13) . . . . ?
N3 Cu1 P1 C15 -6.43(15) . . . . ?
N1 Cu1 P1 C15 121.37(14) . . . . ?
O1 Cu1 P1 C15 -125.12(13) . . . . ?
N3 Cu1 O1 C7 142.2(3) . . . . ?
N1 Cu1 O1 C7 41.3(3) . . . . ?
P1 Cu1 O1 C7 -92.7(3) . . . . ?
N3 Cu1 N1 C1 16.4(3) . . . . ?
O1 Cu1 N1 C1 119.4(2) . . . . ?
P1 Cu1 N1 C1 -116.6(2) . . . . ?
N3 Cu1 N1 C5 -151.1(2) . . . . ?
O1 Cu1 N1 C5 -48.1(2) . . . . ?
P1 Cu1 N1 C5 75.9(2) . . . . ?
N1 Cu1 N3 C27 -107.0(13) . . . . ?
O1 Cu1 N3 C27 159.7(13) . . . . ?
P1 Cu1 N3 C27 34.0(14) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
Cu1 N1 C1 C2 -167.7(2) . . . . ?
N1 C1 C2 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C1 N1 C5 C4 1.3(5) . . . . ?
Cu1 N1 C5 C4 169.2(2) . . . . ?
C1 N1 C5 C6 -176.0(3) . . . . ?
Cu1 N1 C5 C6 -8.1(4) . . . . ?
C3 C4 C5 N1 -2.1(5) . . . . ?
C3 C4 C5 C6 175.0(3) . . . . ?
C7 N2 C6 C5 -72.3(4) . . . . ?
N1 C5 C6 N2 92.4(3) . . . . ?
C4 C5 C6 N2 -84.9(4) . . . . ?
Cu1 O1 C7 N2 4.2(5) . . . . ?
Cu1 O1 C7 C8 -177.1(2) . . . . ?
C6 N2 C7 O1 -1.5(5) . . . . ?
C6 N2 C7 C8 179.7(3) . . . . ?
C21 P1 C9 C14 81.7(3) . . . . ?
C15 P1 C9 C14 -24.0(3) . . . . ?
Cu1 P1 C9 C14 -149.6(3) . . . . ?
C21 P1 C9 C10 -101.0(3) . . . . ?
C15 P1 C9 C10 153.4(3) . . . . ?
Cu1 P1 C9 C10 27.7(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
P1 C9 C10 C11 -177.4(2) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C10 C9 C14 C13 -0.2(5) . . . . ?
P1 C9 C14 C13 177.2(3) . . . . ?
C21 P1 C15 C20 -3.2(3) . . . . ?
C9 P1 C15 C20 105.6(3) . . . . ?
Cu1 P1 C15 C20 -126.5(2) . . . . ?
C21 P1 C15 C16 174.6(2) . . . . ?
C9 P1 C15 C16 -76.6(3) . . . . ?
Cu1 P1 C15 C16 51.3(3) . . . . ?
C20 C15 C16 C17 0.2(5) . . . . ?
P1 C15 C16 C17 -177.6(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C16 C15 C20 C19 -0.3(5) . . . . ?
P1 C15 C20 C19 177.4(2) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C9 P1 C21 C22 -22.5(3) . . . . ?
C15 P1 C21 C22 83.9(3) . . . . ?
Cu1 P1 C21 C22 -153.0(2) . . . . ?
C9 P1 C21 C26 163.3(2) . . . . ?
C15 P1 C21 C26 -90.3(2) . . . . ?
Cu1 P1 C21 C26 32.8(3) . . . . ?
C26 C21 C22 C23 1.7(5) . . . . ?
P1 C21 C22 C23 -172.4(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C22 C21 C26 C25 -1.8(5) . . . . ?
P1 C21 C26 C25 172.6(2) . . . . ?
#Cu1 N3 C27 C28 -35(57) . . . . ?

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
N2 H2N F1 0.74(4) 2.53(4) 3.041(4) 128(4) .
N2 H2N F2 0.74(4) 2.43(4) 3.168(4) 171(4) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.093

#===END