########################################
              #                                      #
              #   CIF generated by the Xtal System   #
              #                                      #
              ########################################
 
data_global
 
_audit_creation_method                 Xtal3.6
_audit_creation_date                   03-03-31
_audit_update_record                   ?
 
#==============================================================================
#   (Publishing Staff Use Only)
 
_journal_date_recd_electronic          ?
_journal_date_to_coeditor              ?
_journal_date_from_coeditor            ?
_journal_date_accepted                 ?
_journal_date_printers_first           ?
_journal_date_printers_final           ?
_journal_date_proofs_out               ?
_journal_date_proofs_in                ?
_journal_coeditor_name                 ?
_journal_coeditor_code                 ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code               ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                    ?
_journal_name_full                     ?
_journal_year                          ?
_journal_volume                        ?
_journal_issue                         ?
_journal_page_first                    ?
_journal_page_last                     ?
_journal_suppl_publ_number             ?
_journal_suppl_publ_pages              ?
 
#=======================================================================
 
# 1. SUBMISSION DETAILS
#----------------------
 
_publ_contact_author_name
     'Skelton, B. W.'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email            bws@crystal.uwa.edu.au
_publ_contact_author_fax               (+61)_08_9380_1118
_publ_contact_author_phone             (+61)_08-9380_3481
 
_publ_contact_letter
;    ?                                      #<< contact letter
;
 
_publ_requested_journal     ?
_publ_requested_category     ?
 
_publ_section_title
;    ?                                      #<< paper title text
;
_publ_section_title_footnote
;    ?                                      #<< paper footnote text
;
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
 
 
'Skelton, Brian W.' .
; Department of Chemistry,
University of Western Australia,
35 Stirling Highway,
Crawley,
WA 6009,
Australia.
;
 
 
 
 
_publ_section_synopsis
;    ?                                     #<< synopsis if FI,CI,CM,CO papers
;
_publ_section_abstract
;    ?                                     #<< abstract text
;
_publ_section_comment
;    ?                                     #<< scientific commentary text
;
 
_publ_section_exptl_prep
;    ?                        #<< material & crystal preparation text
;
 
_publ_section_exptl_refinement
;    ?                        #<< crystallographic methods used
;
 
_publ_section_acknowledgements
;    ?                                     #<< acknowledgements text
;
 
_publ_section_references
;
 Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction
  of Area Detector Data.  University of Gottingen, Germany.
 
 Siemens (1995). SMART and SAINT. Area-Detector Control and Integration
 Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA.
 
 Hall, S.R., King, G.S.D., and Stewart., J.M. (1995).
 The Xtal 3.5 User's Manual.  University of Western Australia, Lamb: Perth.
;
_publ_section_figure_captions
;    ?                                     #<< figure captions
;
 
 
#=======================================================================
#  Data block for single structure (one for each study in the paper)
#=======================================================================
 
 
data_bim10
 
 
# 2. EXPERIMENTAL DATA
#---------------------
 
 
_chemical_formula_sum                 'C12 H26 Cu1 F12 N6 O3 P2'
_chemical_formula_moiety               ?
_chemical_formula_weight               655.85
_chemical_melting_point                ?
 
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         P_21_21_21
_symmetry_space_group_name_Hall        p_2ac_2ab
 
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  1/2-x,-y,1/2+z  1/2+x,1/2-y,-z  -x,1/2+y,1/2-z
 
_cell_length_a                         9.375(3)
_cell_length_b                         14.682(4)
_cell_length_c                         17.196(5)
_cell_angle_alpha                      90.00000
_cell_angle_beta                       90.00000
_cell_angle_gamma                      90.00000
_cell_volume                           2366.9(12)
_cell_formula_units_Z                  4
 
_exptl_crystal_density_diffrn          1.84
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method          ?
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           .71073
 
_cell_measurement_reflns_used          6114
_cell_measurement_theta_min            2.37
_cell_measurement_theta_max            34.12
_cell_measurement_temperature          153
 
_exptl_absorpt_coefficient_mu          1.181
_exptl_crystal_description             prism
_exptl_crystal_size_max                .35
_exptl_crystal_size_mid                .23
_exptl_crystal_size_min                .16
_exptl_crystal_size_rad                ?
_exptl_crystal_colour                  blue
 
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method             '\w scans'
_diffrn_detector_area_resol_mean       ?
 
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min        .69
_exptl_absorpt_correction_T_max        1
 
_diffrn_reflns_number                  10327
_reflns_number_total                   5713 
_reflns_Friedel_coverage               .96
_reflns_number_gt                      4980
_reflns_threshold_expression          'F    > 4.00 sig(F   )'
 
_diffrn_reflns_theta_max               35.11
_diffrn_reflns_theta_full              ?
_diffrn_measured_fraction_theta_max    ?
_diffrn_measured_fraction_theta_full   ?
_diffrn_reflns_av_R_equivalents        .042
_diffrn_reflns_limit_h_min             -14
_diffrn_reflns_limit_h_max             15
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             23
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             27
_diffrn_standards_number               ?
_diffrn_standards_interval_count       ?
_diffrn_standards_interval_time        ?  
_diffrn_standards_decay_%              0 
 
 
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 .037
_refine_ls_wR_factor_ref               .048
_refine_ls_goodness_of_fit_ref         1.025
_refine_ls_number_reflns               4921
_refine_ls_number_parameters           430
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details           ?
_refine_ls_hydrogen_treatment          refall
_refine_ls_shift/su_max                .011
_refine_diff_density_min               -.635
_refine_diff_density_max               .985
 
_refine_ls_extinction_method           ?
_refine_ls_extinction_coef             ?        
_refine_ls_abs_structure_details      'Flack xabs refined'
_refine_ls_abs_structure_Flack         -.009(10)
 
 
# 3. Information for the "methods" section
#-----------------------------------------
 
_computing_data_collection             'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement             'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction             'xtal ADDREF SORTRF'
_computing_structure_solution          xtal
_computing_structure_refinement       'xtal CRYLSQ'
_computing_molecular_graphics          xtal
_computing_publication_material       'xtal BONDLA CIFIO'
 
 
# 4. Supplementary data for validation and tables
#------------------------------------------------
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  ?  0  48  .002  .002  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  H  ?  0  104  0  0  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  Cu  ?  0  4  .263   1.266  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  F  ?  0  48  .014  .01  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  N  ?  0  24  .004  .003  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  O  ?  0  12  .008  .006  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  P  ?  0  8  .09  .095  'Int Tables Vol IV Tables 2.2B and 2.3.1'
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Cu  .32266(4)  .39745(2)  .69630(2)  .01357(12)  Uani  ?  ?  1.00000  ?  ?
  O1  .2405(2)  .39036(14)  .80129(12)  .0164(8)  Uani  ?  ?  1.00000  ?  ?
  O2  .2954(2)  .38012(16)  .92760(12)  .0195(9)  Uani  ?  ?  1.00000  ?  ?
  O3  .6091(3)  .1905(2)  .9678(2)  .0320(14)  Uani  ?  ?  1.00000  ?  ?
  N1  .2953(3)  .25526(18)  .65539(16)  .0210(11)  Uani  ?  ?  1.00000  ?  ?
  N2  .1308(3)  .41849(19)  .64386(16)  .0203(11)  Uani  ?  ?  1.00000  ?  ?
  N3  .4033(3)  .41487(17)  .58704(15)  .0185(10)  Uani  ?  ?  1.00000  ?  ?
  N4  .5070(3)  .40966(19)  .75529(14)  .0173(10)  Uani  ?  ?  1.00000  ?  ?
  N5  .7898(3)  .3064(2)  .89773(17)  .0225(12)  Uani  ?  ?  1.00000  ?  ?
  N6  .9688(3)  .3814(3)  .85188(17)  .0272(13)  Uani  ?  ?  1.00000  ?  ?
  C1  .1381(4)  .2477(2)  .6566(2)  .0263(15)  Uani  ?  ?  1.00000  ?  ?
  C2  .0675(4)  .3303(3)  .6178(2)  .0266(15)  Uani  ?  ?  1.00000  ?  ?
  C3  .1624(4)  .4821(2)  .57850(19)  .0233(13)  Uani  ?  ?  1.00000  ?  ?
  C4  .2890(4)  .4466(2)  .53299(18)  .0235(13)  Uani  ?  ?  1.00000  ?  ?
  C5  .4674(4)  .3267(2)  .5640(2)  .0245(14)  Uani  ?  ?  1.00000  ?  ?
  C6  .3632(4)  .2477(2)  .5777(2)  .0251(14)  Uani  ?  ?  1.00000  ?  ?
  C7  .3295(3)  .38345(16)  .85847(15)  .0142(10)  Uani  ?  ?  1.00000  ?  ?
  C8  .4868(3)  .3739(2)  .83502(15)  .0141(10)  Uani  ?  ?  1.00000  ?  ?
  C9  .5871(3)  .4176(2)  .89489(17)  .0188(12)  Uani  ?  ?  1.00000  ?  ?
  C10  .7406(3)  .3931(2)  .88129(16)  .0180(11)  Uani  ?  ?  1.00000  ?  ?
  C11  .8534(3)  .4397(3)  .8524(2)  .0241(14)  Uani  ?  ?  1.00000  ?  ?
  C12  .9274(4)  .3014(3)  .8794(2)  .0279(15)  Uani  ?  ?  1.00000  ?  ?
  P1  .27004(8)  .65016(5)  .80698(5)  .0182(3)  Uani  ?  ?  1.00000  ?  ?
  F11  .2921(3)  .59256(19)  .72885(14)  .0390(13)  Uani  ?  ?  1.00000  ?  ?
  F12  .1622(3)  .7171(2)  .76375(16)  .0399(13)  Uani  ?  ?  1.00000  ?  ?
  F13  .2505(3)  .70776(16)  .88625(13)  .0313(11)  Uani  ?  ?  1.00000  ?  ?
  F14  .3803(3)  .58395(16)  .85112(16)  .0322(11)  Uani  ?  ?  1.00000  ?  ?
  F15  .4010(3)  .71536(16)  .78255(14)  .0298(10)  Uani  ?  ?  1.00000  ?  ?
  F16  .1409(2)  .58578(16)  .83243(16)  .0327(11)  Uani  ?  ?  1.00000  ?  ?
  P2  .75516(9)  .57804(6)  .64940(5)  .0208(3)  Uani  ?  ?  1.00000  ?  ?
  F21  .9099(3)  .5753(2)  .6885(2)  .0458(14)  Uani  ?  ?  1.00000  ?  ?
  F22  .7574(4)  .68615(17)  .6485(2)  .0484(16)  Uani  ?  ?  1.00000  ?  ?
  F23  .5971(3)  .5781(2)  .6126(2)  .0497(16)  Uani  ?  ?  1.00000  ?  ?
  F24  .7482(3)  .46856(15)  .65232(15)  .0364(12)  Uani  ?  ?  1.00000  ?  ?
  F25  .8234(4)  .5736(3)  .56561(16)  .0588(19)  Uani  ?  ?  1.00000  ?  ?
  F26  .6850(3)  .58115(17)  .73502(15)  .0354(11)  Uani  ?  ?  1.00000  ?  ?
  H3aO  .560(8)  .158(5)  .947(4)  .05(2)  Uiso  ?  ?  1.00000  ?  ?
  H3bO  .648(8)  .167(5)  1.001(4)  .06(2)  Uiso  ?  ?  1.00000  ?  ?
  H1  .330(5)  .222(3)  .685(3)  .021(11)  Uiso  ?  ?  1.00000  ?  ?
  H2  .070(6)  .448(4)  .673(3)  .033(14)  Uiso  ?  ?  1.00000  ?  ?
  H3  .467(5)  .453(3)  .588(3)  .019(11)  Uiso  ?  ?  1.00000  ?  ?
  H4aN  .573(5)  .383(3)  .735(3)  .018(10)  Uiso  ?  ?  1.00000  ?  ?
  H4bN  .525(7)  .466(5)  .757(3)  .043(16)  Uiso  ?  ?  1.00000  ?  ?
  H5  .752(8)  .266(5)  .919(4)  .050(18)  Uiso  ?  ?  1.00000  ?  ?
  H6  1.065(7)  .385(4)  .838(3)  .040(15)  Uiso  ?  ?  1.00000  ?  ?
  H1a  .119(5)  .245(3)  .707(3)  .016(10)  Uiso  ?  ?  1.00000  ?  ?
  H1b  .107(6)  .193(4)  .630(3)  .031(13)  Uiso  ?  ?  1.00000  ?  ?
  H2a  .076(5)  .327(3)  .562(3)  .022(11)  Uiso  ?  ?  1.00000  ?  ?
  H2b  -.037(6)  .334(4)  .629(3)  .027(12)  Uiso  ?  ?  1.00000  ?  ?
  H3a  .178(6)  .539(4)  .600(3)  .035(14)  Uiso  ?  ?  1.00000  ?  ?
  H3b  .081(5)  .487(3)  .547(2)  .014(10)  Uiso  ?  ?  1.00000  ?  ?
  H4a  .264(6)  .401(4)  .502(3)  .035(13)  Uiso  ?  ?  1.00000  ?  ?
  H4b  .321(6)  .494(3)  .498(3)  .026(12)  Uiso  ?  ?  1.00000  ?  ?
  H5a  .547(5)  .317(3)  .590(2)  .009(9)  Uiso  ?  ?  1.00000  ?  ?
  H5b  .492(6)  .330(4)  .512(3)  .028(12)  Uiso  ?  ?  1.00000  ?  ?
  H6a  .299(6)  .247(3)  .537(3)  .023(12)  Uiso  ?  ?  1.00000  ?  ?
  H6b  .415(6)  .189(4)  .574(3)  .032(13)  Uiso  ?  ?  1.00000  ?  ?
  H8  .498(6)  .315(4)  .833(3)  .031(13)  Uiso  ?  ?  1.00000  ?  ?
  H9a  .554(5)  .398(3)  .943(3)  .016(10)  Uiso  ?  ?  1.00000  ?  ?
  H9b  .590(7)  .486(4)  .895(3)  .040(15)  Uiso  ?  ?  1.00000  ?  ?
  H11  .853(6)  .504(3)  .835(3)  .029(13)  Uiso  ?  ?  1.00000  ?  ?
  H12  .992(6)  .252(4)  .886(3)  .033(14)  Uiso  ?  ?  1.00000  ?  ?
 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu  .01223(12)  .01486(12)  .01361(11)  -.00018(11)  -.00142(11)  -.00001(11)
  O1  .0106(7)  .0208(8)  .0177(8)  -.0007(6)  -.0004(7)  .0003(8)
  O2  .0182(10)  .0236(10)  .0168(8)  -.0001(7)  .0033(7)  -.0010(7)
  O3  .0294(14)  .0305(13)  .0363(14)  -.0038(11)  -.0102(11)  .0100(11)
  N1  .0265(13)  .0159(10)  .0206(11)  .0007(9)  -.0051(9)  .0019(9)
  N2  .0185(10)  .0207(11)  .0217(11)  .0014(9)  -.0055(9)  .0012(9)
  N3  .0221(11)  .0167(10)  .0167(9)  -.0014(8)  -.0004(8)  .0014(8)
  N4  .0128(9)  .0233(12)  .0158(9)  -.0030(8)  .0018(7)  .0003(8)
  N5  .0148(11)  .0273(13)  .0254(12)  .0028(9)  -.0024(9)  .0014(10)
  N6  .0114(10)  .0474(19)  .0228(11)  -.0012(11)  -.0008(9)  -.0006(12)
  C1  .0257(15)  .0213(13)  .0319(17)  -.0077(11)  -.0071(12)  .0059(12)
  C2  .0231(15)  .0264(15)  .0304(15)  -.0054(12)  -.0120(12)  .0028(12)
  C3  .0284(15)  .0178(12)  .0237(13)  .0047(11)  -.0068(11)  .0024(10)
  C4  .0345(17)  .0192(12)  .0168(11)  .0041(11)  -.0052(11)  .0023(10)
  C5  .0297(16)  .0233(13)  .0204(12)  .0075(12)  .0038(11)  .0010(11)
  C6  .0380(18)  .0162(12)  .0209(13)  .0037(11)  -.0022(11)  -.0014(10)
  C7  .0111(9)  .0135(10)  .0179(10)  .0008(8)  .0006(8)  -.0019(8)
  C8  .0100(10)  .0181(11)  .0142(10)  .0006(8)  .0008(8)  -.0008(8)
  C9  .0122(10)  .0266(14)  .0177(11)  .0015(9)  -.0021(8)  -.0050(10)
  C10  .0117(10)  .0250(12)  .0172(10)  .0007(10)  -.0018(8)  -.0013(10)
  C11  .0156(12)  .0351(16)  .0217(12)  -.0041(11)  -.0015(10)  .0052(12)
  C12  .0130(12)  .0406(19)  .0300(15)  .0065(12)  -.0016(11)  -.0057(14)
  P1  .0183(3)  .0158(3)  .0206(3)  .0004(2)  -.0010(3)  .0008(3)
  F11  .0490(15)  .0365(12)  .0315(11)  -.0077(11)  .0037(10)  -.0138(10)
  F12  .0362(13)  .0417(13)  .0419(13)  .0098(11)  -.0089(11)  .0168(11)
  F13  .0429(13)  .0262(10)  .0249(9)  -.0025(10)  .0092(9)  -.0041(8)
  F14  .0255(10)  .0260(10)  .0452(13)  .0065(8)  -.0053(10)  .0089(9)
  F15  .0322(11)  .0248(10)  .0325(10)  -.0086(8)  .0069(9)  .0014(8)
  F16  .0230(9)  .0275(11)  .0475(13)  -.0079(8)  .0016(9)  .0022(9)
  P2  .0191(3)  .0193(3)  .0241(3)  -.0029(3)  .0012(3)  .0033(3)
  F21  .0213(10)  .0568(16)  .0593(17)  .0008(11)  -.0080(12)  -.0038(15)
  F22  .0560(18)  .0207(10)  .069(2)  -.0086(11)  -.0051(17)  .0122(12)
  F23  .0353(14)  .0443(15)  .069(2)  -.0012(12)  -.0256(14)  -.0003(14)
  F24  .0489(15)  .0184(9)  .0420(13)  .0021(10)  .0138(12)  -.0038(9)
  F25  .071(2)  .076(2)  .0294(12)  -.014(2)  .0194(14)  .0096(14)
  F26  .0428(13)  .0293(10)  .0342(11)  .0009(10)  .0133(10)  -.0082(9)
 
 
# 5. Molecular Geometry
#----------------------
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag                 #<< enter YES for value to be published
  Cu  O1  .  .  1.965(2)  ?
  Cu  N1  .  .  2.218(3)  ?
  Cu  N2  .  .  2.035(3)  ?
  Cu  N3  .  .  2.041(3)  ?
  Cu  N4  .  .  2.012(3)  ?
  Cu  F11  .  .  2.933(3)  ?
  O1  C7  .  .  1.293(3)  ?
  O2  C7  .  .  1.232(3)  ?
  O3  H3aO  .  .  .76(8)  ?
  O3  H3bO  .  .  .76(7)  ?
  N1  C1  .  .  1.479(5)  ?
  N1  C6  .  .  1.484(4)  ?
  N1  H1  .  .  .77(5)  ?
  N2  C2  .  .  1.494(5)  ?
  N2  C3  .  .  1.491(4)  ?
  N2  H2  .  .  .87(6)  ?
  N3  C4  .  .  1.493(4)  ?
  N3  C5  .  .  1.481(4)  ?
  N3  H3  .  .  .83(5)  ?
  N4  C8  .  .  1.480(4)  ?
  N4  H4aN  .  .  .81(5)  ?
  N4  H4bN  .  .  .84(7)  ?
  N5  C10  .  .  1.384(5)  ?
  N5  C12  .  .  1.330(4)  ?
  N5  H5  .  .  .78(7)  ?
  N6  C11  .  .  1.378(5)  ?
  N6  C12  .  .  1.325(6)  ?
  N6  H6  .  .  .94(6)  ?
  C1  C2  .  .  1.534(5)  ?
  C1  H1a  .  .  .89(5)  ?
  C1  H1b  .  .  .98(6)  ?
  C2  H2a  .  .  .97(5)  ?
  C2  H2b  .  .  1.00(5)  ?
  C3  C4  .  .  1.515(5)  ?
  C3  H3a  .  .  .93(6)  ?
  C3  H3b  .  .  .94(5)  ?
  C4  H4a  .  .  .88(6)  ?
  C4  H4b  .  .  .96(5)  ?
  C5  C6  .  .  1.533(5)  ?
  C5  H5a  .  .  .88(4)  ?
  C5  H5b  .  .  .93(5)  ?
  C6  H6a  .  .  .92(5)  ?
  C6  H6b  .  .  .99(6)  ?
  C7  C8  .  .  1.535(4)  ?
  C8  C9  .  .  1.535(4)  ?
  C8  H8  .  .  .87(6)  ?
  C9  C10  .  .  1.502(4)  ?
  C9  H9a  .  .  .94(5)  ?
  C9  H9b  .  .  1.00(6)  ?
  C10  C11  .  .  1.354(4)  ?
  C11  H11  .  .  .99(5)  ?
  C12  H12  .  .  .95(6)  ?
  P1  F11  .  .  1.601(3)  ?
  P1  F12  .  .  1.594(3)  ?
  P1  F13  .  .  1.615(2)  ?
  P1  F14  .  .  1.609(3)  ?
  P1  F15  .  .  1.613(3)  ?
  P1  F16  .  .  1.597(3)  ?
  P2  F21  .  .  1.599(3)  ?
  P2  F22  .  .  1.588(3)  ?
  P2  F23  .  .  1.611(3)  ?
  P2  F24  .  .  1.610(2)  ?
  P2  F25  .  .  1.578(3)  ?
  P2  F26  .  .  1.613(3)  ?
 
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag                #<< enter YES for value to be published
  O1  Cu  N1  .  .  .  101.32(10)  ?
  O1  Cu  N2  .  .  .  93.95(10)  ?
  O1  Cu  N3  .  .  .  175.67(10)  ?
  O1  Cu  N4  .  .  .  82.99(9)  ?
  O1  Cu  F11  .  .  .  80.68(8)  ?
  N1  Cu  N2  .  .  .  84.28(11)  ?
  N1  Cu  N3  .  .  .  82.46(10)  ?
  N1  Cu  N4  .  .  .  110.06(11)  ?
  N1  Cu  F11  .  .  .  165.62(9)  ?
  N2  Cu  N3  .  .  .  84.29(11)  ?
  N2  Cu  N4  .  .  .  165.65(11)  ?
  N2  Cu  F11  .  .  .  81.37(10)  ?
  N3  Cu  N4  .  .  .  97.74(11)  ?
  N3  Cu  F11  .  .  .  95.13(9)  ?
  N4  Cu  F11  .  .  .  84.30(10)  ?
  Cu  O1  C7  .  .  .  116.74(17)  ?
  H3aO  O3  H3bO  .  .  .  112(8)  ?
  Cu  N1  C1  .  .  .  100.5(2)  ?
  Cu  N1  C6  .  .  .  107.8(2)  ?
  Cu  N1  H1  .  .  .  110(4)  ?
  C1  N1  C6  .  .  .  115.7(3)  ?
  C1  N1  H1  .  .  .  112(4)  ?
  C6  N1  H1  .  .  .  111(4)  ?
  Cu  N2  C2  .  .  .  110.6(2)  ?
  Cu  N2  C3  .  .  .  104.7(2)  ?
  Cu  N2  H2  .  .  .  113(4)  ?
  C2  N2  C3  .  .  .  113.3(3)  ?
  C2  N2  H2  .  .  .  110(4)  ?
  C3  N2  H2  .  .  .  104(4)  ?
  Cu  N3  C4  .  .  .  110.3(2)  ?
  Cu  N3  C5  .  .  .  106.7(2)  ?
  Cu  N3  H3  .  .  .  109(3)  ?
  C4  N3  C5  .  .  .  113.4(2)  ?
  C4  N3  H3  .  .  .  109(3)  ?
  C5  N3  H3  .  .  .  108(3)  ?
  Cu  N4  C8  .  .  .  108.99(17)  ?
  Cu  N4  H4aN  .  .  .  113(3)  ?
  Cu  N4  H4bN  .  .  .  106(4)  ?
  C8  N4  H4aN  .  .  .  109(3)  ?
  C8  N4  H4bN  .  .  .  110(4)  ?
  H4aN  N4  H4bN  .  .  .  109(6)  ?
  C10  N5  C12  .  .  .  109.0(3)  ?
  C10  N5  H5  .  .  .  130(5)  ?
  C12  N5  H5  .  .  .  121(5)  ?
  C11  N6  C12  .  .  .  108.6(3)  ?
  C11  N6  H6  .  .  .  136(4)  ?
  C12  N6  H6  .  .  .  115(4)  ?
  N1  C1  C2  .  .  .  111.4(3)  ?
  N1  C1  H1a  .  .  .  103(3)  ?
  N1  C1  H1b  .  .  .  111(3)  ?
  C2  C1  H1a  .  .  .  112(3)  ?
  C2  C1  H1b  .  .  .  109(3)  ?
  H1a  C1  H1b  .  .  .  111(4)  ?
  N2  C2  C1  .  .  .  112.5(3)  ?
  N2  C2  H2a  .  .  .  108(3)  ?
  N2  C2  H2b  .  .  .  106(3)  ?
  C1  C2  H2a  .  .  .  111(3)  ?
  C1  C2  H2b  .  .  .  113(3)  ?
  H2a  C2  H2b  .  .  .  106(4)  ?
  N2  C3  C4  .  .  .  109.2(3)  ?
  N2  C3  H3a  .  .  .  107(3)  ?
  N2  C3  H3b  .  .  .  109(3)  ?
  C4  C3  H3a  .  .  .  113(4)  ?
  C4  C3  H3b  .  .  .  111(3)  ?
  H3a  C3  H3b  .  .  .  107(4)  ?
  N3  C4  C3  .  .  .  110.4(3)  ?
  N3  C4  H4a  .  .  .  109(4)  ?
  N3  C4  H4b  .  .  .  113(3)  ?
  C3  C4  H4a  .  .  .  111(4)  ?
  C3  C4  H4b  .  .  .  109(3)  ?
  H4a  C4  H4b  .  .  .  104(5)  ?
  N3  C5  C6  .  .  .  111.2(3)  ?
  N3  C5  H5a  .  .  .  111(3)  ?
  N3  C5  H5b  .  .  .  109(3)  ?
  C6  C5  H5a  .  .  .  110(3)  ?
  C6  C5  H5b  .  .  .  110(3)  ?
  H5a  C5  H5b  .  .  .  106(4)  ?
  N1  C6  C5  .  .  .  110.8(3)  ?
  N1  C6  H6a  .  .  .  114(3)  ?
  N1  C6  H6b  .  .  .  110(3)  ?
  C5  C6  H6a  .  .  .  108(3)  ?
  C5  C6  H6b  .  .  .  109(3)  ?
  H6a  C6  H6b  .  .  .  105(4)  ?
  O1  C7  O2  .  .  .  124.7(3)  ?
  O1  C7  C8  .  .  .  115.3(2)  ?
  O2  C7  C8  .  .  .  119.9(2)  ?
  N4  C8  C7  .  .  .  109.5(2)  ?
  N4  C8  C9  .  .  .  113.2(2)  ?
  N4  C8  H8  .  .  .  108(3)  ?
  C7  C8  C9  .  .  .  112.0(2)  ?
  C7  C8  H8  .  .  .  102(4)  ?
  C9  C8  H8  .  .  .  111(4)  ?
  C8  C9  C10  .  .  .  112.5(2)  ?
  C8  C9  H9a  .  .  .  105(3)  ?
  C8  C9  H9b  .  .  .  116(3)  ?
  C10  C9  H9a  .  .  .  113(3)  ?
  C10  C9  H9b  .  .  .  102(4)  ?
  H9a  C9  H9b  .  .  .  109(4)  ?
  N5  C10  C9  .  .  .  120.5(3)  ?
  N5  C10  C11  .  .  .  106.2(3)  ?
  C9  C10  C11  .  .  .  133.2(3)  ?
  N6  C11  C10  .  .  .  107.6(3)  ?
  N6  C11  H11  .  .  .  126(3)  ?
  C10  C11  H11  .  .  .  126(3)  ?
  N5  C12  N6  .  .  .  108.7(3)  ?
  N5  C12  H12  .  .  .  129(3)  ?
  N6  C12  H12  .  .  .  122(3)  ?
  F11  P1  F12  .  .  .  90.93(15)  ?
  F11  P1  F13  .  .  .  179.02(16)  ?
  F11  P1  F14  .  .  .  89.64(14)  ?
  F11  P1  F15  .  .  .  89.81(14)  ?
  F11  P1  F16  .  .  .  90.87(15)  ?
  F12  P1  F13  .  .  .  89.94(14)  ?
  F12  P1  F14  .  .  .  179.08(14)  ?
  F12  P1  F15  .  .  .  89.73(14)  ?
  F12  P1  F16  .  .  .  90.69(14)  ?
  F13  P1  F14  .  .  .  89.49(14)  ?
  F13  P1  F15  .  .  .  89.73(13)  ?
  F13  P1  F16  .  .  .  89.58(14)  ?
  F14  P1  F15  .  .  .  89.56(13)  ?
  F14  P1  F16  .  .  .  90.02(13)  ?
  F15  P1  F16  .  .  .  179.20(14)  ?
  Cu  F11  P1  .  .  .  133.53(14)  ?
  F21  P2  F22  .  .  .  91.00(18)  ?
  F21  P2  F23  .  .  .  177.73(18)  ?
  F21  P2  F24  .  .  .  89.92(17)  ?
  F21  P2  F25  .  .  .  90.89(19)  ?
  F21  P2  F26  .  .  .  89.24(16)  ?
  F22  P2  F23  .  .  .  90.45(18)  ?
  F22  P2  F24  .  .  .  178.02(17)  ?
  F22  P2  F25  .  .  .  91.5(2)  ?
  F22  P2  F26  .  .  .  89.22(16)  ?
  F23  P2  F24  .  .  .  88.58(16)  ?
  F23  P2  F25  .  .  .  90.8(2)  ?
  F23  P2  F26  .  .  .  89.02(17)  ?
  F24  P2  F25  .  .  .  90.22(18)  ?
  F24  P2  F26  .  .  .  89.04(14)  ?
  F25  P2  F26  .  .  .  179.2(2)  ?
 
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag              #<< enter YES for value to be published
     ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag               #<< enter YES for value to be published
      ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
 
#--------------------------------------------------------------------------
#      Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------
 
loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
                       ?  ?
 
#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------
 
_atom_sites_solution_primary           ?
_atom_sites_solution_secondary         ?
_atom_sites_solution_hydrogens         ?
 
_geom_special_details                  ?
 
 
_cell_special_details
;      ?
;
 
_exptl_special_details
;      ?
;
 
_diffrn_special_details
;      ?
;
 
_chemical_compound_source              ?
_chemical_name_systematic              ?
_chemical_name_common                  ?
_chemical_formula_analytical           ?
_chemical_formula_structural           ?
 
_exptl_crystal_F_000                   1324
 
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ?  ?  ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
  ?  ?
 
_reflns_limit_h_min                    0
_reflns_limit_h_max                    15
_reflns_limit_k_min                    0
_reflns_limit_k_max                    23
_reflns_limit_l_min                    0
_reflns_limit_l_max                    27
_reflns_number_observed                ?
_reflns_d_resolution_high              .618
_reflns_d_resolution_low               8.583
 
_diffrn_reflns_av_sigmaI/netI          .047
_diffrn_reflns_theta_min               2.37
_diffrn_reflns_reduction_process       ?
 
_diffrn_ambient_temperature            153
_diffrn_radiation_source               'sealed tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector             'CCD area detector'
 
_refine_ls_extinction_expression       ?
_refine_ls_matrix_type                 full
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                .047
_refine_ls_wR_factor_all               .056
_refine_ls_goodness_of_fit_all         1.099
_refine_ls_shift/su_mean               .001
 
 
 
#==========================================================================
#       Structure Factor lists should be submitted as separate files
#==========================================================================
 
#data_<structure> # but for xtal use the refln data is needed in same block
 
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_calc
_refln_F_sigma
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_F_meas_friedel
_refln_F_sigma_friedel
_refln_F_squared_meas_friedel
_refln_F_squared_sigma_friedel
               ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?  ?
 
 
#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end