# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s14rlw2
_database_code_depnum_ccdc_archive 'CCDC 1050824'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;


_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H62 B2 Cu F8 N4 O5'
_chemical_formula_weight         796.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a                   21.1798(2)
_cell_length_b                   12.69988(12)
_cell_length_c                   14.89542(16)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     4006.58(7)
_cell_formula_units_Z            4

_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    15118
_cell_measurement_theta_min      5.0020
_cell_measurement_theta_max      71.8930

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale aqua'
_exptl_crystal_size_max          0.1926
_exptl_crystal_size_mid          0.1137
_exptl_crystal_size_min          0.0372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684

_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'

_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23898
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.1747
_diffrn_reflns_theta_max         71.9572
_reflns_number_total             3909
_reflns_number_gt                3822
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (Mc Ardle 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

The asymmetric unit comprises 1/2 of a cation and 2 crystallographically 
independent anion halves, in which atoms Cu1, B1, B2, F3, F4, F6, C1, C9 
and O3 (plus the hydrogens attached to the latter three), are coincident 
with a mirror plane intrinsic to the space group. 

H3A and H3B (attached to the water ligand) were readily located 
and refined at a distance of 0.98Å from the parent atoms and 
1.5Å from each other.

The fluorines in the anion based on B2 are disordered F4 and 
F6 which are on special positions have a site occupancy of 44%. 
F5, F4A and F6a are present at 88, 12 and 12% occupancies 
respectively. Some ADP restraints were includes from for 
these fluorines, to assist convergence.

There is hydrogen bonding present.


;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0786P)²+1.0542P] where P=(Fo²+2Fc²)/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       ?
_chemical_absolute_configuration unk
_refine_ls_number_parameters     274
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.109
_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 0.0000 0.22598(3) 0.92021(3) 0.01700(13) Uani 1 2 d S . .
F1 F 0.0000 0.27147(18) 0.6122(2) 0.0428(6) Uani 1 2 d S . .
F2 F -0.05367(8) 0.13499(14) 0.54684(12) 0.0385(4) Uani 1 1 d . . .
F3 F 0.0000 0.1095(2) 0.67763(17) 0.0387(5) Uani 1 2 d S . .
F4 F 0.0000 0.7004(3) 0.8431(2) 0.0494(8) Uani 0.88 2 d SP A 1
F5 F -0.05292(13) 0.6034(4) 0.7386(3) 0.0954(14) Uani 0.88 1 d PU A 1
F6 F 0.0000 0.5294(4) 0.8472(5) 0.125(3) Uani 0.88 2 d SPU A 1
O1 O -0.06422(7) 0.30719(13) 0.98151(12) 0.0227(3) Uani 1 1 d . . .
O2 O -0.06639(7) 0.13356(13) 0.87588(12) 0.0225(3) Uani 1 1 d . . .
O3 O 0.0000 0.3238(2) 0.7969(2) 0.0489(9) Uani 1 2 d SD . .
N1 N -0.11481(9) 0.45127(15) 1.02685(13) 0.0206(4) Uani 1 1 d . . .
N2 N -0.10423(9) -0.00568(16) 0.80161(15) 0.0230(4) Uani 1 1 d . . .
C1 C 0.0000 0.4518(3) 1.0394(2) 0.0212(6) Uani 1 2 d S . .
H1A H 0.0000 0.5229 1.0121 0.025 Uiso 1 2 calc SR . .
H1B H 0.0000 0.4615 1.1053 0.025 Uiso 1 2 calc SR . .
C2 C -0.06138(10) 0.39838(18) 1.01383(15) 0.0179(4) Uani 1 1 d . . .
C3 C -0.11804(11) 0.5557(2) 1.07193(18) 0.0272(5) Uani 1 1 d . . .
H3 H -0.0754 0.5705 1.0979 0.033 Uiso 1 1 calc R . .
C4 C -0.13240(14) 0.6421(2) 1.0041(2) 0.0376(6) Uani 1 1 d . . .
H4A H -0.1757 0.6338 0.9819 0.056 Uiso 1 1 calc R . .
H4B H -0.1028 0.6371 0.9538 0.056 Uiso 1 1 calc R . .
H4C H -0.1280 0.7110 1.0330 0.056 Uiso 1 1 calc R . .
C5 C -0.16500(15) 0.5534(3) 1.1490(2) 0.0415(7) Uani 1 1 d . . .
H5A H -0.1560 0.4930 1.1879 0.062 Uiso 1 1 calc R . .
H5B H -0.2079 0.5472 1.1250 0.062 Uiso 1 1 calc R . .
H5C H -0.1614 0.6186 1.1839 0.062 Uiso 1 1 calc R . .
C6 C -0.17519(10) 0.40954(18) 0.99045(17) 0.0235(5) Uani 1 1 d . . .
H6 H -0.2075 0.4657 1.0005 0.028 Uiso 1 1 calc R . .
C7 C -0.19829(12) 0.3130(2) 1.0411(2) 0.0341(6) Uani 1 1 d . . .
H7A H -0.1979 0.3275 1.1057 0.051 Uiso 1 1 calc R . .
H7B H -0.1705 0.2533 1.0282 0.051 Uiso 1 1 calc R . .
H7C H -0.2414 0.2961 1.0221 0.051 Uiso 1 1 calc R . .
C8 C -0.17174(12) 0.3927(2) 0.88937(19) 0.0307(5) Uani 1 1 d . . .
H8A H -0.1435 0.3336 0.8763 0.046 Uiso 1 1 calc R . .
H8B H -0.1555 0.4566 0.8606 0.046 Uiso 1 1 calc R . .
H8C H -0.2140 0.3771 0.8662 0.046 Uiso 1 1 calc R . .
C9 C 0.0000 -0.0168(2) 0.8773(3) 0.0226(6) Uani 1 2 d S . .
H9A H 0.0000 -0.0882 0.8505 0.027 Uiso 1 2 calc SR . .
H9B H 0.0000 -0.0248 0.9434 0.027 Uiso 1 2 calc SR . .
C10 C -0.05922(10) 0.04047(17) 0.84884(17) 0.0200(4) Uani 1 1 d . . .
C11 C -0.16491(11) 0.05072(19) 0.78413(19) 0.0270(5) Uani 1 1 d . . .
H11 H -0.1928 0.0000 0.7515 0.032 Uiso 1 1 calc R . .
C12 C -0.15682(13) 0.1455(2) 0.7229(2) 0.0348(6) Uani 1 1 d . . .
H12A H -0.1373 0.1231 0.6664 0.052 Uiso 1 1 calc R . .
H12B H -0.1298 0.1977 0.7523 0.052 Uiso 1 1 calc R . .
H12C H -0.1982 0.1768 0.7105 0.052 Uiso 1 1 calc R . .
C13 C -0.19842(11) 0.0778(2) 0.8713(2) 0.0351(6) Uani 1 1 d . . .
H13A H -0.1767 0.1366 0.9005 0.053 Uiso 1 1 calc R . .
H13B H -0.1980 0.0164 0.9111 0.053 Uiso 1 1 calc R . .
H13C H -0.2422 0.0978 0.8584 0.053 Uiso 1 1 calc R . .
C14 C -0.09838(12) -0.1121(2) 0.7605(2) 0.0341(6) Uani 1 1 d . . .
H14 H -0.0556 -0.1398 0.7764 0.041 Uiso 1 1 calc R . .
C15 C -0.10157(19) -0.1052(3) 0.6586(3) 0.0537(9) Uani 1 1 d . . .
H15A H -0.0740 -0.0483 0.6377 0.081 Uiso 1 1 calc R . .
H15B H -0.1451 -0.0907 0.6401 0.081 Uiso 1 1 calc R . .
H15C H -0.0877 -0.1721 0.6325 0.081 Uiso 1 1 calc R . .
C16 C -0.14683(16) -0.1879(2) 0.7996(3) 0.0483(8) Uani 1 1 d . . .
H16A H -0.1894 -0.1640 0.7840 0.072 Uiso 1 1 calc R . .
H16B H -0.1424 -0.1900 0.8651 0.072 Uiso 1 1 calc R . .
H16C H -0.1399 -0.2585 0.7749 0.072 Uiso 1 1 calc R . .
B1 B 0.0000 0.6147(4) 0.7885(4) 0.0361(10) Uani 1 2 d S . .
B2 B 0.0000 0.1620(3) 0.5955(3) 0.0297(8) Uani 1 2 d S . .
H3A H 0.0000 0.308(4) 0.7328(9) 0.044(14) Uiso 1 2 d SD . .
H3B H 0.0000 0.4007(5) 0.795(4) 0.10(3) Uiso 1 2 d SD . .
F4A F -0.0218(9) 0.6735(14) 0.7164(13) 0.056(4) Uani 0.12 1 d PU . 2
F6A F -0.0381(6) 0.5353(12) 0.8157(14) 0.042(3) Uani 0.12 1 d PU . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9358(16) . ?
Cu1 O1 1.9359(16) 3 ?
Cu1 O2 1.9470(16) 3 ?
Cu1 O2 1.9470(16) . ?
Cu1 O3 2.217(3) . ?
F1 B2 1.413(5) . ?
F2 B2 1.391(3) . ?
F3 B2 1.393(5) . ?
F4 B1 1.359(5) . ?
F5 B1 1.352(4) . ?
F6 B1 1.392(8) . ?
O1 C2 1.256(3) . ?
O2 C10 1.258(3) . ?
O3 H3A 0.978(5) . ?
O3 H3B 0.978(5) . ?
N1 C2 1.330(3) . ?
N1 C6 1.487(3) . ?
N1 C3 1.488(3) . ?
N2 C10 1.322(3) . ?
N2 C14 1.489(3) . ?
N2 C11 1.494(3) . ?
C1 C2 1.515(3) 3 ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C5 1.520(4) . ?
C3 C4 1.522(4) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.520(4) . ?
C6 C8 1.522(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.511(3) . ?
C9 C10 1.511(3) 3 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C13 1.518(4) . ?
C11 C12 1.520(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(6) . ?
C14 C16 1.523(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 F5 1.352(4) 3 ?
B1 F6A 1.353(14) 3 ?
B1 F6A 1.353(15) . ?
B1 F4A 1.386(18) 3 ?
B1 F4A 1.386(18) . ?
B2 F2 1.391(3) 3 ?
F4A F4A 0.92(4) 3 ?
F6A F6A 1.61(3) 3 ?

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
O1 Cu1 O1 89.27(10) . 3 ?
O1 Cu1 O2 171.33(8) . 3 ?
O1 Cu1 O2 88.50(7) 3 3 ?
O1 Cu1 O2 88.50(7) . . ?
O1 Cu1 O2 171.33(8) 3 . ?
O2 Cu1 O2 92.47(10) 3 . ?
O1 Cu1 O3 95.29(8) . . ?
O1 Cu1 O3 95.29(8) 3 . ?
O2 Cu1 O3 93.26(8) 3 . ?
O2 Cu1 O3 93.26(8) . . ?
C2 O1 Cu1 129.69(15) . . ?
C10 O2 Cu1 126.01(14) . . ?
Cu1 O3 H3A 134(3) . . ?
Cu1 O3 H3B 126(3) . . ?
H3A O3 H3B 100.2(7) . . ?
C2 N1 C6 119.91(19) . . ?
C2 N1 C3 123.70(19) . . ?
C6 N1 C3 116.28(18) . . ?
C10 N2 C14 124.17(19) . . ?
C10 N2 C11 120.03(19) . . ?
C14 N2 C11 115.77(19) . . ?
C2 C1 C2 118.2(3) 3 . ?
C2 C1 H1A 107.8 3 . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 3 . ?
C2 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
O1 C2 N1 118.7(2) . . ?
O1 C2 C1 123.4(2) . . ?
N1 C2 C1 117.8(2) . . ?
N1 C3 C5 110.7(2) . . ?
N1 C3 C4 110.6(2) . . ?
C5 C3 C4 112.6(2) . . ?
N1 C3 H3 107.5 . . ?
C5 C3 H3 107.5 . . ?
C4 C3 H3 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 112.5(2) . . ?
N1 C6 C8 111.7(2) . . ?
C7 C6 C8 113.2(2) . . ?
N1 C6 H6 106.3 . . ?
C7 C6 H6 106.3 . . ?
C8 C6 H6 106.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C10 112.2(3) . 3 ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 3 . ?
C10 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 3 . ?
H9A C9 H9B 107.9 . . ?
O2 C10 N2 120.0(2) . . ?
O2 C10 C9 117.6(2) . . ?
N2 C10 C9 122.3(2) . . ?
N2 C11 C13 111.2(2) . . ?
N2 C11 C12 112.8(2) . . ?
C13 C11 C12 112.7(2) . . ?
N2 C11 H11 106.5 . . ?
C13 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 110.8(3) . . ?
N2 C14 C16 111.1(2) . . ?
C15 C14 C16 112.9(3) . . ?
N2 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F5 B1 F5 112.0(5) . 3 ?
F5 B1 F6A 125.4(8) . 3 ?
F5 B1 F6A 65.9(8) 3 3 ?
F5 B1 F6A 65.9(8) . . ?
F5 B1 F6A 125.4(8) 3 . ?
F6A B1 F6A 73.2(14) 3 . ?
F5 B1 F4 114.4(3) . . ?
F5 B1 F4 114.4(3) 3 . ?
F6A B1 F4 114.7(8) 3 . ?
F6A B1 F4 114.7(8) . . ?
F5 B1 F4A 84.7(8) . 3 ?
F5 B1 F4A 49.9(9) 3 3 ?
F6A B1 F4A 115.8(12) 3 3 ?
F6A B1 F4A 146.2(12) . 3 ?
F4 B1 F4A 91.8(8) . 3 ?
F5 B1 F4A 49.9(9) . . ?
F5 B1 F4A 84.7(8) 3 . ?
F6A B1 F4A 146.2(12) 3 . ?
F6A B1 F4A 115.8(12) . . ?
F4 B1 F4A 91.8(8) . . ?
F4A B1 F4A 38.8(17) 3 . ?
F5 B1 F6 105.2(4) . . ?
F5 B1 F6 105.2(4) 3 . ?
F6A B1 F6 39.9(8) 3 . ?
F6A B1 F6 39.9(8) . . ?
F4 B1 F6 104.3(5) . . ?
F4A B1 F6 154.9(9) 3 . ?
F4A B1 F6 154.9(9) . . ?
F2 B2 F2 109.7(3) 3 . ?
F2 B2 F3 109.9(2) 3 . ?
F2 B2 F3 109.9(2) . . ?
F2 B2 F1 109.5(2) 3 . ?
F2 B2 F1 109.5(2) . . ?
F3 B2 F1 108.4(3) . . ?
F4A F4A B1 70.6(8) 3 . ?
B1 F6A F6A 53.4(7) . 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
O1 Cu1 O1 C2 24.9(2) 3 . . . ?
O2 Cu1 O1 C2 100.0(5) 3 . . . ?
O2 Cu1 O1 C2 -163.5(2) . . . . ?
O3 Cu1 O1 C2 -70.3(2) . . . . ?
O1 Cu1 O2 C10 -158.4(2) . . . . ?
O1 Cu1 O2 C10 -83.2(5) 3 . . . ?
O2 Cu1 O2 C10 13.0(2) 3 . . . ?
O3 Cu1 O2 C10 106.4(2) . . . . ?
Cu1 O1 C2 N1 158.66(17) . . . . ?
Cu1 O1 C2 C1 -21.6(3) . . . . ?
C6 N1 C2 O1 -9.5(3) . . . . ?
C3 N1 C2 O1 174.4(2) . . . . ?
C6 N1 C2 C1 170.7(2) . . . . ?
C3 N1 C2 C1 -5.3(4) . . . . ?
C2 C1 C2 O1 8.1(4) 3 . . . ?
C2 C1 C2 N1 -172.21(18) 3 . . . ?
C2 N1 C3 C5 -126.3(3) . . . . ?
C6 N1 C3 C5 57.5(3) . . . . ?
C2 N1 C3 C4 108.1(3) . . . . ?
C6 N1 C3 C4 -68.1(3) . . . . ?
C2 N1 C6 C7 71.7(3) . . . . ?
C3 N1 C6 C7 -112.0(2) . . . . ?
C2 N1 C6 C8 -56.9(3) . . . . ?
C3 N1 C6 C8 119.5(2) . . . . ?
Cu1 O2 C10 N2 -164.38(17) . . . . ?
Cu1 O2 C10 C9 19.4(3) . . . . ?
C14 N2 C10 O2 175.0(2) . . . . ?
C11 N2 C10 O2 -3.0(4) . . . . ?
C14 N2 C10 C9 -8.9(4) . . . . ?
C11 N2 C10 C9 173.1(2) . . . . ?
C10 C9 C10 O2 -57.7(4) 3 . . . ?
C10 C9 C10 N2 126.1(2) 3 . . . ?
C10 N2 C11 C13 -60.4(3) . . . . ?
C14 N2 C11 C13 121.5(2) . . . . ?
C10 N2 C11 C12 67.4(3) . . . . ?
C14 N2 C11 C12 -110.7(3) . . . . ?
C10 N2 C14 C15 -115.9(3) . . . . ?
C11 N2 C14 C15 62.1(3) . . . . ?
C10 N2 C14 C16 117.8(3) . . . . ?
C11 N2 C14 C16 -64.1(3) . . . . ?
F5 B1 F4A F4A -148.4(5) . . . 3 ?
F5 B1 F4A F4A -23.7(4) 3 . . 3 ?
F6A B1 F4A F4A -52.4(17) 3 . . 3 ?
F6A B1 F4A F4A -150.7(10) . . . 3 ?
F4 B1 F4A F4A 90.6(3) . . . 3 ?
F6 B1 F4A F4A -138.8(18) . . . 3 ?
F5 B1 F6A F6A 143.0(5) . . . 3 ?
F5 B1 F6A F6A 42.4(5) 3 . . 3 ?
F4 B1 F6A F6A -110.0(9) . . . 3 ?
F4A B1 F6A F6A 111(2) 3 . . 3 ?
F4A B1 F6A F6A 144.9(13) . . . 3 ?
F6 B1 F6A F6A -27.2(16) . . . 3 ?
_diffrn_measured_fraction_theta_max 0.9621
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9990
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.067
_audit_creation_date             
;
'Sat Aug 30 16:26:12 2014'
;
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s14rlw1a
_database_code_depnum_ccdc_archive 'CCDC 1050825'
_audit_update_record             
;
2015-02-23 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H26 B Cu0.50 F4 N2 O3'
_chemical_formula_weight         473.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6068(3)
_cell_length_b                   10.6220(4)
_cell_length_c                   11.5052(5)
_cell_angle_alpha                79.821(3)
_cell_angle_beta                 77.423(3)
_cell_angle_gamma                73.676(3)
_cell_volume                     1091.27(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    6944
_cell_measurement_theta_min      4.3700
_cell_measurement_theta_max      71.8370
_exptl_crystal_description       block
_exptl_crystal_colour            'very-pale aqua'
_exptl_crystal_size_max          0.2158
_exptl_crystal_size_mid          0.1483
_exptl_crystal_size_min          0.1259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             491

_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10480
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.37
_diffrn_reflns_theta_max         71.98
_reflns_number_total             4254
_reflns_number_gt                3948
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (Pat McArdle 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

Asymmetric unit comprises 1/2 of a cation and one anion, wherein the 
copper centre is co-incident with a crystallographic inversion centre.
H1 and H2 were located and refined at a distance of 0.98Å from the 
parent nitrogen atoms. Hydrogen bonding between nitrogen bound hydrogen
atoms and the fluoroborate ligand. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+0.4439P] where P=(Fo²+2Fc²)/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         4254
_refine_ls_number_parameters     294
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.0000 0.5000 0.0000 0.02518(15) Uani 1 2 d S . .
F1 F 0.49201(18) -0.23005(15) 0.18556(14) 0.0523(4) Uani 1 1 d . . .
F2 F 0.2449(2) -0.1705(3) 0.2233(2) 0.0959(8) Uani 1 1 d . . .
F3 F 0.3712(2) -0.02490(15) 0.22968(16) 0.0606(5) Uani 1 1 d . . .
F4 F 0.3645(2) -0.08619(15) 0.05303(14) 0.0640(5) Uani 1 1 d . . .
O1 O 0.06064(15) 0.40313(14) 0.14846(12) 0.0282(3) Uani 1 1 d . . .
O2 O 0.06607(15) 0.33835(13) -0.08068(12) 0.0283(3) Uani 1 1 d . . .
O3 O 0.23207(15) 0.55198(15) -0.06462(12) 0.0306(3) Uani 1 1 d . . .
N1 N 0.18344(19) 0.22941(17) 0.25841(15) 0.0279(3) Uani 1 1 d D . .
N2 N 0.16487(19) 0.11970(17) -0.07472(15) 0.0286(3) Uani 1 1 d D . .
C1 C 0.1580(2) 0.29667(18) 0.15408(16) 0.0239(4) Uani 1 1 d . . .
C2 C 0.2513(2) 0.24050(19) 0.04218(17) 0.0251(4) Uani 1 1 d . . .
H2A H 0.3112 0.1503 0.0641 0.030 Uiso 1 1 calc R . .
H2B H 0.3193 0.2963 0.0022 0.030 Uiso 1 1 calc R . .
C3 C 0.15347(19) 0.23565(19) -0.04281(16) 0.0242(4) Uani 1 1 d . . .
C4 C 0.1012(2) 0.2751(2) 0.37337(17) 0.0310(4) Uani 1 1 d . . .
H4A H 0.0930 0.1973 0.4336 0.037 Uiso 1 1 calc R . .
H4B H 0.0002 0.3258 0.3629 0.037 Uiso 1 1 calc R . .
C5 C 0.1726(2) 0.3605(2) 0.41994(16) 0.0278(4) Uani 1 1 d . . .
C6 C 0.1566(3) 0.4930(2) 0.37432(19) 0.0355(5) Uani 1 1 d . . .
H6 H 0.0996 0.5308 0.3130 0.043 Uiso 1 1 calc R . .
C7 C 0.2234(3) 0.5702(3) 0.4180(2) 0.0471(6) Uani 1 1 d . . .
H7 H 0.2132 0.6605 0.3860 0.056 Uiso 1 1 calc R . .
C8 C 0.3049(3) 0.5160(3) 0.5083(2) 0.0508(7) Uani 1 1 d . . .
H8 H 0.3499 0.5693 0.5386 0.061 Uiso 1 1 calc R . .
C9 C 0.3211(3) 0.3846(3) 0.5545(2) 0.0494(6) Uani 1 1 d . . .
H9 H 0.3777 0.3472 0.6162 0.059 Uiso 1 1 calc R . .
C10 C 0.2546(3) 0.3074(2) 0.51042(19) 0.0373(5) Uani 1 1 d . . .
H10 H 0.2653 0.2171 0.5426 0.045 Uiso 1 1 calc R . .
C11 C 0.0780(2) 0.1009(2) -0.1570(2) 0.0356(5) Uani 1 1 d . . .
H11A H 0.0250 0.1885 -0.1923 0.043 Uiso 1 1 calc R . .
H11B H 0.0032 0.0545 -0.1110 0.043 Uiso 1 1 calc R . .
C12 C 0.1700(2) 0.02276(18) -0.25715(17) 0.0271(4) Uani 1 1 d . . .
C13 C 0.0978(2) -0.0164(2) -0.3317(2) 0.0352(5) Uani 1 1 d . . .
H13 H -0.0068 0.0028 -0.3165 0.042 Uiso 1 1 calc R . .
C14 C 0.1774(3) -0.0833(3) -0.4278(2) 0.0420(5) Uani 1 1 d . . .
H14 H 0.1269 -0.1079 -0.4791 0.050 Uiso 1 1 calc R . .
C15 C 0.3299(3) -0.1147(3) -0.4497(2) 0.0440(5) Uani 1 1 d . . .
H15 H 0.3844 -0.1614 -0.5151 0.053 Uiso 1 1 calc R . .
C16 C 0.4020(3) -0.0771(3) -0.3750(2) 0.0417(5) Uani 1 1 d . . .
H16 H 0.5066 -0.0988 -0.3890 0.050 Uiso 1 1 calc R . .
C17 C 0.3228(2) -0.0078(2) -0.27969(19) 0.0334(4) Uani 1 1 d . . .
H17 H 0.3735 0.0187 -0.2298 0.040 Uiso 1 1 calc R . .
C18 C 0.2934(3) 0.5578(3) -0.1901(2) 0.0410(5) Uani 1 1 d . . .
H18A H 0.2320 0.6320 -0.2363 0.049 Uiso 1 1 calc R . .
H18B H 0.2998 0.4744 -0.2205 0.049 Uiso 1 1 calc R . .
C19 C 0.4444(3) 0.5782(3) -0.2008(2) 0.0426(5) Uani 1 1 d . . .
H19A H 0.4732 0.6298 -0.2785 0.051 Uiso 1 1 calc R . .
H19B H 0.5189 0.4927 -0.1932 0.051 Uiso 1 1 calc R . .
C20 C 0.4271(3) 0.6557(2) -0.0953(2) 0.0384(5) Uani 1 1 d . . .
H20A H 0.5038 0.6125 -0.0456 0.046 Uiso 1 1 calc R . .
H20B H 0.4341 0.7476 -0.1245 0.046 Uiso 1 1 calc R . .
C21 C 0.2738(3) 0.6536(2) -0.0237(2) 0.0396(5) Uani 1 1 d . . .
H21A H 0.2762 0.6336 0.0633 0.048 Uiso 1 1 calc R . .
H21B H 0.2030 0.7402 -0.0384 0.048 Uiso 1 1 calc R . .
B1 B 0.3689(3) -0.1295(2) 0.1740(2) 0.0304(5) Uani 1 1 d . . .
H1 H 0.253(2) 0.1427(13) 0.257(3) 0.044(7) Uiso 1 1 d D . .
H2 H 0.233(2) 0.0447(17) -0.038(2) 0.038(7) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9469(13) 2_565 ?
Cu1 O1 1.9470(13) . ?
Cu1 O2 1.9766(13) 2_565 ?
Cu1 O2 1.9766(13) . ?
Cu1 O3 2.3776(13) . ?
Cu1 O3 2.3776(13) 2_565 ?
F1 B1 1.366(3) . ?
F2 B1 1.356(3) . ?
F3 B1 1.385(3) . ?
F4 B1 1.392(3) . ?
O1 C1 1.251(2) . ?
O2 C3 1.249(2) . ?
O3 C21 1.433(2) . ?
O3 C18 1.433(3) . ?
N1 C1 1.318(3) . ?
N1 C4 1.472(3) . ?
N1 H1 0.976(5) . ?
N2 C3 1.315(3) . ?
N2 C11 1.462(2) . ?
N2 H2 0.975(5) . ?
C1 C2 1.512(2) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.504(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.386(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.387(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.502(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.539(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 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
O1 Cu1 O1 179.999(2) 2_565 . ?
O1 Cu1 O2 92.16(6) 2_565 2_565 ?
O1 Cu1 O2 87.84(6) . 2_565 ?
O1 Cu1 O2 87.84(6) 2_565 . ?
O1 Cu1 O2 92.16(6) . . ?
O2 Cu1 O2 179.999(2) 2_565 . ?
O1 Cu1 O3 89.30(5) 2_565 . ?
O1 Cu1 O3 90.70(5) . . ?
O2 Cu1 O3 87.09(5) 2_565 . ?
O2 Cu1 O3 92.91(5) . . ?
O1 Cu1 O3 90.70(5) 2_565 2_565 ?
O1 Cu1 O3 89.30(5) . 2_565 ?
O2 Cu1 O3 92.91(5) 2_565 2_565 ?
O2 Cu1 O3 87.09(5) . 2_565 ?
O3 Cu1 O3 180.0 . 2_565 ?
C1 O1 Cu1 124.14(12) . . ?
C3 O2 Cu1 122.83(12) . . ?
C21 O3 C18 104.89(16) . . ?
C21 O3 Cu1 124.83(13) . . ?
C18 O3 Cu1 118.13(12) . . ?
C1 N1 C4 122.41(17) . . ?
C1 N1 H1 117.2(17) . . ?
C4 N1 H1 120.1(17) . . ?
C3 N2 C11 123.02(17) . . ?
C3 N2 H2 116.1(16) . . ?
C11 N2 H2 120.9(16) . . ?
O1 C1 N1 120.98(17) . . ?
O1 C1 C2 121.54(16) . . ?
N1 C1 C2 117.48(17) . . ?
C1 C2 C3 109.94(15) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 N2 121.98(17) . . ?
O2 C3 C2 120.76(17) . . ?
N2 C3 C2 117.26(17) . . ?
N1 C4 C5 112.94(16) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 119.2(2) . . ?
C10 C5 C4 119.91(19) . . ?
C6 C5 C4 120.94(19) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
N2 C11 C12 113.20(17) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.98(19) . . ?
C17 C12 C11 122.64(18) . . ?
C13 C12 C11 118.34(18) . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.2(2) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O3 C18 C19 105.62(18) . . ?
O3 C18 H18A 110.6 . . ?
C19 C18 H18A 110.6 . . ?
O3 C18 H18B 110.6 . . ?
C19 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 C20 103.26(19) . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 104.32(18) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
O3 C21 C20 105.92(17) . . ?
O3 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
O3 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
F2 B1 F1 110.9(2) . . ?
F2 B1 F3 109.4(2) . . ?
F1 B1 F3 109.79(19) . . ?
F2 B1 F4 107.9(2) . . ?
F1 B1 F4 109.9(2) . . ?
F3 B1 F4 108.92(19) . . ?

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
O1 Cu1 O1 C1 -129(10) 2_565 . . . ?
O2 Cu1 O1 C1 -155.47(15) 2_565 . . . ?
O2 Cu1 O1 C1 24.53(15) . . . . ?
O3 Cu1 O1 C1 -68.41(15) . . . . ?
O3 Cu1 O1 C1 111.59(15) 2_565 . . . ?
O1 Cu1 O2 C3 162.02(15) 2_565 . . . ?
O1 Cu1 O2 C3 -17.98(15) . . . . ?
O2 Cu1 O2 C3 161(5) 2_565 . . . ?
O3 Cu1 O2 C3 72.83(15) . . . . ?
O3 Cu1 O2 C3 -107.17(15) 2_565 . . . ?
O1 Cu1 O3 C21 101.51(17) 2_565 . . . ?
O1 Cu1 O3 C21 -78.49(17) . . . . ?
O2 Cu1 O3 C21 9.32(17) 2_565 . . . ?
O2 Cu1 O3 C21 -170.68(17) . . . . ?
O3 Cu1 O3 C21 131(26) 2_565 . . . ?
O1 Cu1 O3 C18 -35.12(16) 2_565 . . . ?
O1 Cu1 O3 C18 144.88(16) . . . . ?
O2 Cu1 O3 C18 -127.31(16) 2_565 . . . ?
O2 Cu1 O3 C18 52.69(16) . . . . ?
O3 Cu1 O3 C18 -6(26) 2_565 . . . ?
Cu1 O1 C1 N1 -173.09(13) . . . . ?
Cu1 O1 C1 C2 7.2(2) . . . . ?
C4 N1 C1 O1 -0.6(3) . . . . ?
C4 N1 C1 C2 179.12(16) . . . . ?
O1 C1 C2 C3 -51.0(2) . . . . ?
N1 C1 C2 C3 129.28(17) . . . . ?
Cu1 O2 C3 N2 160.47(14) . . . . ?
Cu1 O2 C3 C2 -19.7(2) . . . . ?
C11 N2 C3 O2 0.4(3) . . . . ?
C11 N2 C3 C2 -179.49(18) . . . . ?
C1 C2 C3 O2 58.0(2) . . . . ?
C1 C2 C3 N2 -122.11(18) . . . . ?
C1 N1 C4 C5 -90.2(2) . . . . ?
N1 C4 C5 C10 -101.4(2) . . . . ?
N1 C4 C5 C6 79.2(2) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C5 0.4(4) . . . . ?
C6 C5 C10 C9 -0.6(3) . . . . ?
C4 C5 C10 C9 -180.0(2) . . . . ?
C3 N2 C11 C12 130.3(2) . . . . ?
N2 C11 C12 C17 -10.3(3) . . . . ?
N2 C11 C12 C13 171.64(19) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 177.2(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C11 C12 C17 C16 -178.3(2) . . . . ?
C15 C16 C17 C12 1.0(4) . . . . ?
C21 O3 C18 C19 41.4(2) . . . . ?
Cu1 O3 C18 C19 -174.33(14) . . . . ?
O3 C18 C19 C20 -29.9(2) . . . . ?
C18 C19 C20 C21 8.2(2) . . . . ?
C18 O3 C21 C20 -35.4(2) . . . . ?
Cu1 O3 C21 C20 -176.55(13) . . . . ?
C19 C20 C21 O3 15.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        71.98
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.067

#===end
