# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1430362'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H20 B Cu F18 N6'
_chemical_formula_sum            'C35 H20 B Cu F18 N6'
_chemical_formula_weight         940.92

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2044(2)
_cell_length_b                   13.9379(2)
_cell_length_c                   24.6553(5)
_cell_angle_alpha                74.7263(15)
_cell_angle_beta                 83.9886(16)
_cell_angle_gamma                73.3009(16)
_cell_volume                     3555.92(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    27583
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      72.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            41528
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         71.898
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13786
_reflns_number_gt                12647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0460P)²+2.7715P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13786
_refine_ls_number_parameters     1138
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.00560(3) 0.24028(2) 0.29126(2) 0.02492(7) Uani 1 1 d . . . . .
C1 C 1.0340(3) 0.3115(2) 0.34905(10) 0.0356(6) Uani 0.849(5) 1 d D U P A 1
H1A H 1.113(2) 0.3296(19) 0.3356(10) 0.043 Uiso 1 1 d D U . B 1
H1B H 0.956(2) 0.3653(19) 0.3487(10) 0.043 Uiso 1 1 d D U . C 1
C2 C 1.0396(4) 0.2116(2) 0.37496(18) 0.0341(8) Uani 0.849(5) 1 d D U P A 1
H2A H 1.121(2) 0.1660(19) 0.3771(10) 0.041 Uiso 1 1 d D U . D 1
H2B H 0.966(2) 0.1950(19) 0.3952(10) 0.041 Uiso 1 1 d D U . E 1
C1' C 1.031(2) 0.237(2) 0.3727(13) 0.0356(6) Uani 0.151(5) 1 d D U P A 2
C2' C 1.1396(14) 0.2275(11) 0.3413(5) 0.0341(8) Uani 0.151(5) 1 d D U P A 2
C13 C 1.06106(16) 0.00474(14) 0.28857(7) 0.0225(3) Uani 1 1 d . . . . .
C14 C 1.03085(16) -0.04997(14) 0.25496(7) 0.0239(4) Uani 1 1 d . . . . .
H14 H 1.0515 -0.1228 0.2603 0.029 Uiso 1 1 calc R U . . .
C15 C 0.96379(16) 0.02521(13) 0.21192(7) 0.0208(3) Uani 1 1 d . . . . .
C23 C 1.11499(16) 0.37174(13) 0.18303(8) 0.0222(3) Uani 1 1 d . . . . .
C24 C 1.10739(16) 0.39059(13) 0.12530(8) 0.0234(4) Uani 1 1 d . . . . .
H24 H 1.1517 0.4287 0.0969 0.028 Uiso 1 1 calc R U . . .
C25 C 1.02095(16) 0.34162(13) 0.11825(7) 0.0205(3) Uani 1 1 d . . . . .
C33 C 0.69383(18) 0.35448(13) 0.28772(7) 0.0250(4) Uani 1 1 d . . . . .
C34 C 0.60004(18) 0.37401(14) 0.25066(8) 0.0260(4) Uani 1 1 d . . . . .
H34 H 0.5154 0.4122 0.2533 0.031 Uiso 1 1 calc R U . . .
C35 C 0.65746(16) 0.32536(13) 0.20888(7) 0.0212(3) Uani 1 1 d . . . . .
C131 C 1.13671(17) -0.03829(15) 0.34026(8) 0.0267(4) Uani 1 1 d . . . . .
C151 C 0.90811(16) 0.01204(13) 0.16347(7) 0.0211(3) Uani 1 1 d . . . . .
C152 C 0.94340(17) 0.05377(14) 0.10827(8) 0.0250(4) Uani 1 1 d . . . . .
H152 H 1.0059 0.0897 0.1014 0.030 Uiso 1 1 calc R U . . .
C153 C 0.88772(18) 0.04311(14) 0.06333(8) 0.0269(4) Uani 1 1 d . . . . .
H153 H 0.9118 0.0719 0.0258 0.032 Uiso 1 1 calc R U . . .
C154 C 0.79656(18) -0.00977(14) 0.07329(8) 0.0260(4) Uani 1 1 d . . . . .
C155 C 0.76228(18) -0.05385(14) 0.12785(8) 0.0281(4) Uani 1 1 d . . . . .
H155 H 0.7009 -0.0909 0.1345 0.034 Uiso 1 1 calc R U . . .
C156 C 0.81883(18) -0.04310(14) 0.17269(8) 0.0255(4) Uani 1 1 d . . . . .
H156 H 0.7963 -0.0737 0.2101 0.031 Uiso 1 1 calc R U . . .
C157 C 0.7319(2) -0.01490(15) 0.02406(8) 0.0322(4) Uani 1 1 d . . . . .
C231 C 1.19497(17) 0.40676(14) 0.21409(8) 0.0263(4) Uani 1 1 d . . . . .
C251 C 0.97943(16) 0.33318(13) 0.06533(7) 0.0214(3) Uani 1 1 d . . . . .
C252 C 0.85377(17) 0.36411(14) 0.05239(7) 0.0244(4) Uani 1 1 d . . . . .
H252 H 0.7927 0.3939 0.0774 0.029 Uiso 1 1 calc R U . . .
C253 C 0.81765(17) 0.35153(14) 0.00325(8) 0.0261(4) Uani 1 1 d . . . . .
H253 H 0.7318 0.3709 -0.0049 0.031 Uiso 1 1 calc R U . . .
C254 C 0.90680(17) 0.31071(14) -0.03396(7) 0.0257(4) Uani 1 1 d . . . . .
C255 C 1.03244(18) 0.28189(16) -0.02219(8) 0.0304(4) Uani 1 1 d . . . . .
H255 H 1.0935 0.2549 -0.0480 0.037 Uiso 1 1 calc R U . . .
C256 C 1.06823(17) 0.29270(15) 0.02749(8) 0.0276(4) Uani 1 1 d . . . . .
H256 H 1.1541 0.2723 0.0358 0.033 Uiso 1 1 calc R U . . .
C257 C 0.8697(2) 0.29217(17) -0.08611(8) 0.0343(4) Uani 1 1 d . . . . .
C331 C 0.6840(2) 0.39360(15) 0.33930(8) 0.0336(4) Uani 1 1 d . . . . .
C351 C 0.60178(15) 0.32313(13) 0.15774(7) 0.0207(3) Uani 1 1 d . . . . .
C352 C 0.61801(16) 0.23204(13) 0.14093(7) 0.0221(3) Uani 1 1 d . . . . .
H352 H 0.6672 0.1687 0.1626 0.027 Uiso 1 1 calc R U . . .
C353 C 0.56314(16) 0.23312(14) 0.09293(8) 0.0231(4) Uani 1 1 d . . . . .
H353 H 0.5756 0.1709 0.0815 0.028 Uiso 1 1 calc R U . . .
C354 C 0.48974(16) 0.32561(14) 0.06155(7) 0.0223(3) Uani 1 1 d . . . . .
C355 C 0.47194(17) 0.41678(14) 0.07802(8) 0.0259(4) Uani 1 1 d . . . . .
H355 H 0.4215 0.4798 0.0566 0.031 Uiso 1 1 calc R U . . .
C356 C 0.52796(17) 0.41564(14) 0.12584(8) 0.0247(4) Uani 1 1 d . . . . .
H356 H 0.5161 0.4781 0.1370 0.030 Uiso 1 1 calc R U . . .
C357 C 0.43240(17) 0.32715(14) 0.00907(8) 0.0264(4) Uani 1 1 d . . . . .
B1 B 0.88885(18) 0.22841(14) 0.18667(8) 0.0190(4) Uani 1 1 d . . . . .
H1 H 0.8568(18) 0.2218(15) 0.1489(8) 0.020(5) Uiso 1 1 d . . . . .
N11 N 0.95647(13) 0.11892(11) 0.22107(6) 0.0193(3) Uani 1 1 d . . . . .
N12 N 1.01570(13) 0.10679(11) 0.26894(6) 0.0214(3) Uani 1 1 d . . . . .
N21 N 0.98160(13) 0.29628(11) 0.17027(6) 0.0204(3) Uani 1 1 d . . . . .
N22 N 1.04000(13) 0.31457(11) 0.21073(6) 0.0215(3) Uani 1 1 d . . . . .
N31 N 0.77928(13) 0.27951(11) 0.22232(6) 0.0198(3) Uani 1 1 d . . . . .
N32 N 0.80235(14) 0.29772(11) 0.27136(6) 0.0226(3) Uani 1 1 d . . . . .
F11 F 1.18271(12) -0.14044(9) 0.34888(5) 0.0391(3) Uani 1 1 d . . . . .
F12 F 1.07009(10) -0.02121(9) 0.38686(4) 0.0310(2) Uani 1 1 d . . . . .
F13 F 1.23302(11) 0.00220(10) 0.33716(5) 0.0398(3) Uani 1 1 d . . . . .
F14 F 0.64565(16) 0.07184(11) 0.00458(6) 0.0648(5) Uani 1 1 d . . . . .
F15 F 0.81007(14) -0.02957(13) -0.01959(6) 0.0574(4) Uani 1 1 d . . . . .
F16 F 0.67826(17) -0.09136(13) 0.03599(6) 0.0632(5) Uani 1 1 d . . . . .
F21 F 1.26515(13) 0.45856(12) 0.17876(6) 0.0493(4) Uani 1 1 d . . . . .
F22 F 1.12889(11) 0.46950(9) 0.24581(5) 0.0346(3) Uani 1 1 d . . . . .
F23 F 1.27094(12) 0.32867(10) 0.24927(6) 0.0483(4) Uani 1 1 d . . . . .
F24 F 0.93812(15) 0.32326(15) -0.13132(5) 0.0652(5) Uani 1 1 d . . . . .
F25 F 0.88150(17) 0.19254(11) -0.08127(7) 0.0626(4) Uani 1 1 d . . . . .
F26 F 0.75097(12) 0.34163(11) -0.09886(5) 0.0467(3) Uani 1 1 d . . . . .
F31 F 0.56523(14) 0.42980(11) 0.35471(6) 0.0526(4) Uani 1 1 d . . . . .
F32 F 0.73844(12) 0.32056(9) 0.38356(4) 0.0355(3) Uani 1 1 d . . . . .
F33 F 0.73656(17) 0.47122(11) 0.33167(6) 0.0587(4) Uani 1 1 d . . . . .
F34 F 0.32791(12) 0.40420(10) -0.00307(5) 0.0421(3) Uani 1 1 d . . . . .
F35 F 0.50989(12) 0.34027(11) -0.03596(5) 0.0399(3) Uani 1 1 d . . . . .
F36 F 0.40269(12) 0.23984(9) 0.01183(5) 0.0370(3) Uani 1 1 d . . . . .
Cu2 Cu 0.53489(2) 0.21072(2) 0.79062(2) 0.02527(7) Uani 1 1 d . . . . .
C3 C 0.6801(2) 0.1765(2) 0.84224(10) 0.0431(5) Uani 1 1 d D . . . .
H3A H 0.717(2) 0.236(2) 0.8299(11) 0.052 Uiso 1 1 d D U . . .
H3B H 0.733(2) 0.104(2) 0.8374(11) 0.052 Uiso 1 1 d D U . . .
C4 C 0.5735(2) 0.1851(2) 0.87325(9) 0.0409(5) Uani 1 1 d D . . . .
H4A H 0.541(2) 0.250(2) 0.8782(11) 0.049 Uiso 1 1 d D U . . .
H4B H 0.541(2) 0.126(2) 0.8921(11) 0.049 Uiso 1 1 d D U . . .
C43 C 0.24925(17) 0.32818(14) 0.79302(7) 0.0246(4) Uani 1 1 d . . . . .
C44 C 0.14838(18) 0.35313(14) 0.75893(8) 0.0259(4) Uani 1 1 d . . . . .
H44 H 0.0668 0.3955 0.7636 0.031 Uiso 1 1 calc R U . . .
C45 C 0.19288(16) 0.30266(13) 0.71664(7) 0.0217(3) Uani 1 1 d . . . . .
C53 C 0.64360(16) 0.34033(13) 0.68151(7) 0.0216(3) Uani 1 1 d . . . . .
C54 C 0.62881(16) 0.36428(13) 0.62392(8) 0.0226(3) Uani 1 1 d . . . . .
H54 H 0.6684 0.4061 0.5952 0.027 Uiso 1 1 calc R U . . .
C55 C 0.54356(16) 0.31372(13) 0.61767(7) 0.0203(3) Uani 1 1 d . . . . .
C63 C 0.57902(16) -0.03630(14) 0.78298(7) 0.0232(4) Uani 1 1 d . . . . .
C64 C 0.53797(16) -0.08480(14) 0.74880(7) 0.0235(4) Uani 1 1 d . . . . .
H64 H 0.5509 -0.1568 0.7531 0.028 Uiso 1 1 calc R U . . .
C65 C 0.47409(15) -0.00441(13) 0.70710(7) 0.0201(3) Uani 1 1 d . . . . .
C431 C 0.2554(2) 0.36643(16) 0.84340(8) 0.0316(4) Uani 1 1 d . . . . .
C451 C 0.12612(16) 0.30594(13) 0.66747(7) 0.0208(3) Uani 1 1 d . . . . .
C452 C 0.13022(16) 0.21743(13) 0.64999(8) 0.0219(3) Uani 1 1 d . . . . .
H452 H 0.1768 0.1517 0.6705 0.026 Uiso 1 1 calc R U . . .
C453 C 0.06699(16) 0.22467(13) 0.60306(8) 0.0229(3) Uani 1 1 d . . . . .
H453 H 0.0709 0.1642 0.5912 0.027 Uiso 1 1 calc R U . . .
C454 C -0.00228(16) 0.32078(14) 0.57335(8) 0.0233(4) Uani 1 1 d . . . . .
C455 C -0.00908(18) 0.40915(14) 0.59083(8) 0.0279(4) Uani 1 1 d . . . . .
H455 H -0.0572 0.4746 0.5708 0.033 Uiso 1 1 calc R U . . .
C456 C 0.05473(17) 0.40148(14) 0.63769(8) 0.0266(4) Uani 1 1 d . . . . .
H456 H 0.0498 0.4620 0.6497 0.032 Uiso 1 1 calc R U . . .
C457 C -0.06425(17) 0.32913(15) 0.52069(8) 0.0271(4) Uani 1 1 d . . . . .
C531 C 0.72145(17) 0.37826(14) 0.71210(8) 0.0267(4) Uani 1 1 d . . . . .
C551 C 0.49378(16) 0.30970(13) 0.56533(7) 0.0203(3) Uani 1 1 d . . . . .
C552 C 0.36726(17) 0.35001(15) 0.55407(8) 0.0275(4) Uani 1 1 d . . . . .
H552 H 0.3118 0.3831 0.5796 0.033 Uiso 1 1 calc R U . . .
C553 C 0.32241(18) 0.34189(16) 0.50576(8) 0.0306(4) Uani 1 1 d . . . . .
H553 H 0.2360 0.3685 0.4983 0.037 Uiso 1 1 calc R U . . .
C554 C 0.40414(18) 0.29457(15) 0.46805(8) 0.0279(4) Uani 1 1 d . . . . .
C555 C 0.53044(18) 0.25666(15) 0.47822(8) 0.0276(4) Uani 1 1 d . . . . .
H555 H 0.5862 0.2257 0.4520 0.033 Uiso 1 1 calc R U . . .
C556 C 0.57517(16) 0.26410(14) 0.52693(7) 0.0240(4) Uani 1 1 d . . . . .
H556 H 0.6617 0.2379 0.5341 0.029 Uiso 1 1 calc R U . . .
C557 C 0.3542(2) 0.28129(17) 0.41727(9) 0.0375(5) Uani 1 1 d . . . . .
C631 C 0.65618(17) -0.08666(16) 0.83367(8) 0.0291(4) Uani 1 1 d . . . . .
C651 C 0.41008(16) -0.00974(13) 0.65892(7) 0.0200(3) Uani 1 1 d . . . . .
C652 C 0.44013(17) 0.03666(13) 0.60372(7) 0.0234(4) Uani 1 1 d . . . . .
H652 H 0.5039 0.0713 0.5967 0.028 Uiso 1 1 calc R U . . .
C653 C 0.37771(17) 0.03259(13) 0.55914(7) 0.0240(4) Uani 1 1 d . . . . .
H653 H 0.3981 0.0649 0.5217 0.029 Uiso 1 1 calc R U . . .
C654 C 0.28503(16) -0.01897(13) 0.56932(7) 0.0225(3) Uani 1 1 d . . . . .
C655 C 0.25612(17) -0.06802(14) 0.62401(8) 0.0239(4) Uani 1 1 d . . . . .
H655 H 0.1940 -0.1043 0.6308 0.029 Uiso 1 1 calc R U . . .
C656 C 0.31905(16) -0.06336(13) 0.66855(7) 0.0225(3) Uani 1 1 d . . . . .
H656 H 0.2999 -0.0970 0.7059 0.027 Uiso 1 1 calc R U . . .
C657 C 0.21320(18) -0.01834(15) 0.52107(8) 0.0273(4) Uani 1 1 d . . . . .
B2 B 0.41506(18) 0.19852(15) 0.68687(8) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.3736(18) 0.1968(15) 0.6506(8) 0.018(5) Uiso 1 1 d . . . . .
N41 N 0.31442(13) 0.25019(11) 0.72662(6) 0.0195(3) Uani 1 1 d . . . . .
N42 N 0.34983(14) 0.26579(11) 0.77424(6) 0.0221(3) Uani 1 1 d . . . . .
N51 N 0.51217(13) 0.26236(11) 0.66974(6) 0.0198(3) Uani 1 1 d . . . . .
N52 N 0.57467(13) 0.27835(11) 0.70956(6) 0.0216(3) Uani 1 1 d . . . . .
N61 N 0.47852(13) 0.08590(11) 0.71759(6) 0.0197(3) Uani 1 1 d . . . . .
N62 N 0.54306(13) 0.06662(12) 0.76479(6) 0.0222(3) Uani 1 1 d . . . . .
F41 F 0.14758(14) 0.43207(11) 0.85306(6) 0.0519(4) Uani 1 1 d . . . . .
F42 F 0.28016(12) 0.29068(10) 0.89048(5) 0.0374(3) Uani 1 1 d . . . . .
F43 F 0.34477(14) 0.41544(10) 0.83779(5) 0.0457(3) Uani 1 1 d . . . . .
F44 F -0.16354(12) 0.41154(10) 0.50935(5) 0.0426(3) Uani 1 1 d . . . . .
F45 F 0.01342(12) 0.33949(11) 0.47552(5) 0.0425(3) Uani 1 1 d . . . . .
F46 F -0.10337(12) 0.24665(10) 0.52244(5) 0.0402(3) Uani 1 1 d . . . . .
F51 F 0.75960(13) 0.45554(10) 0.67805(6) 0.0460(3) Uani 1 1 d . . . . .
F52 F 0.82403(11) 0.30550(9) 0.73312(6) 0.0394(3) Uani 1 1 d . . . . .
F53 F 0.65985(11) 0.41281(10) 0.75558(5) 0.0400(3) Uani 1 1 d . . . . .
F54 F 0.43859(18) 0.2666(2) 0.37668(7) 0.0908(7) Uani 1 1 d . . . . .
F55 F 0.30831(18) 0.20003(12) 0.42923(7) 0.0680(5) Uani 1 1 d . . . . .
F56 F 0.26072(18) 0.36105(11) 0.39564(7) 0.0692(5) Uani 1 1 d . . . . .
F61 F 0.67853(11) -0.18932(9) 0.84545(5) 0.0391(3) Uani 1 1 d . . . . .
F62 F 0.60154(11) -0.05697(9) 0.87968(5) 0.0358(3) Uani 1 1 d . . . . .
F63 F 0.76789(11) -0.06677(12) 0.82710(5) 0.0492(4) Uani 1 1 d . . . . .
F64 F 0.17088(12) -0.10184(10) 0.53063(5) 0.0391(3) Uani 1 1 d . . . . .
F65 F 0.11416(12) 0.06422(10) 0.51037(5) 0.0414(3) Uani 1 1 d . . . . .
F66 F 0.28217(11) -0.01540(10) 0.47313(5) 0.0357(3) Uani 1 1 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 C2' 1.982(13) . ?
Cu1 C1 2.034(2) . ?
Cu1 N22 2.0369(15) . ?
Cu1 N12 2.0450(15) . ?
Cu1 C1' 2.05(3) . ?
Cu1 C2 2.051(5) . ?
Cu1 N32 2.2465(16) . ?
C1 C2 1.357(4) . ?
C1 H1A 0.99(2) . ?
C1 H1B 0.97(2) . ?
C2 H2A 0.95(2) . ?
C2 H2B 0.97(2) . ?
C1' C2' 1.359(18) . ?
C13 N12 1.338(2) . ?
C13 C14 1.387(3) . ?
C13 C131 1.495(2) . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 N11 1.361(2) . ?
C15 C151 1.479(2) . ?
C23 N22 1.336(2) . ?
C23 C24 1.385(2) . ?
C23 C231 1.490(2) . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 N21 1.361(2) . ?
C25 C251 1.474(2) . ?
C33 N32 1.334(2) . ?
C33 C34 1.385(3) . ?
C33 C331 1.493(2) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 N31 1.365(2) . ?
C35 C351 1.475(2) . ?
C131 F11 1.334(2) . ?
C131 F12 1.340(2) . ?
C131 F13 1.341(2) . ?
C151 C156 1.395(2) . ?
C151 C152 1.396(2) . ?
C152 C153 1.387(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.390(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.388(3) . ?
C154 C157 1.504(3) . ?
C155 C156 1.391(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 F14 1.321(2) . ?
C157 F16 1.322(2) . ?
C157 F15 1.335(2) . ?
C231 F21 1.323(2) . ?
C231 F23 1.337(2) . ?
C231 F22 1.338(2) . ?
C251 C256 1.392(3) . ?
C251 C252 1.394(2) . ?
C252 C253 1.385(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.385(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.388(3) . ?
C254 C257 1.497(3) . ?
C255 C256 1.385(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C257 F25 1.330(3) . ?
C257 F24 1.333(3) . ?
C257 F26 1.338(2) . ?
C331 F31 1.334(3) . ?
C331 F33 1.337(2) . ?
C331 F32 1.340(2) . ?
C351 C352 1.395(2) . ?
C351 C356 1.398(2) . ?
C352 C353 1.384(2) . ?
C352 H352 0.9500 . ?
C353 C354 1.391(2) . ?
C353 H353 0.9500 . ?
C354 C355 1.389(3) . ?
C354 C357 1.496(2) . ?
C355 C356 1.387(3) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C357 F36 1.334(2) . ?
C357 F34 1.340(2) . ?
C357 F35 1.342(2) . ?
B1 N31 1.545(2) . ?
B1 N11 1.553(2) . ?
B1 N21 1.554(2) . ?
B1 H1 1.07(2) . ?
N11 N12 1.3626(19) . ?
N21 N22 1.3619(19) . ?
N31 N32 1.3631(19) . ?
Cu2 N52 2.0356(15) . ?
Cu2 N42 2.0368(15) . ?
Cu2 C3 2.041(2) . ?
Cu2 C4 2.044(2) . ?
Cu2 N62 2.2369(15) . ?
C3 C4 1.342(4) . ?
C3 H3A 0.99(2) . ?
C3 H3B 1.04(2) . ?
C4 H4A 0.91(2) . ?
C4 H4B 0.98(2) . ?
C43 N42 1.334(2) . ?
C43 C44 1.387(3) . ?
C43 C431 1.490(3) . ?
C44 C45 1.381(2) . ?
C44 H44 0.9500 . ?
C45 N41 1.361(2) . ?
C45 C451 1.474(2) . ?
C53 N52 1.333(2) . ?
C53 C54 1.387(2) . ?
C53 C531 1.491(2) . ?
C54 C55 1.381(2) . ?
C54 H54 0.9500 . ?
C55 N51 1.360(2) . ?
C55 C551 1.479(2) . ?
C63 N62 1.337(2) . ?
C63 C64 1.392(3) . ?
C63 C631 1.489(2) . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 N61 1.365(2) . ?
C65 C651 1.479(2) . ?
C431 F41 1.331(2) . ?
C431 F42 1.339(2) . ?
C431 F43 1.343(2) . ?
C451 C456 1.396(2) . ?
C451 C452 1.398(2) . ?
C452 C453 1.386(2) . ?
C452 H452 0.9500 . ?
C453 C454 1.392(2) . ?
C453 H453 0.9500 . ?
C454 C455 1.388(3) . ?
C454 C457 1.498(2) . ?
C455 C456 1.386(3) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C457 F46 1.332(2) . ?
C457 F44 1.340(2) . ?
C457 F45 1.343(2) . ?
C531 F51 1.327(2) . ?
C531 F53 1.336(2) . ?
C531 F52 1.340(2) . ?
C551 C556 1.391(2) . ?
C551 C552 1.395(2) . ?
C552 C553 1.383(3) . ?
C552 H552 0.9500 . ?
C553 C554 1.391(3) . ?
C553 H553 0.9500 . ?
C554 C555 1.386(3) . ?
C554 C557 1.498(3) . ?
C555 C556 1.388(3) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C557 F54 1.318(3) . ?
C557 F56 1.324(3) . ?
C557 F55 1.327(3) . ?
C631 F61 1.336(2) . ?
C631 F62 1.338(2) . ?
C631 F63 1.343(2) . ?
C651 C656 1.396(2) . ?
C651 C652 1.396(2) . ?
C652 C653 1.385(2) . ?
C652 H652 0.9500 . ?
C653 C654 1.392(2) . ?
C653 H653 0.9500 . ?
C654 C655 1.393(2) . ?
C654 C657 1.501(2) . ?
C655 C656 1.390(2) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
C657 F64 1.336(2) . ?
C657 F65 1.339(2) . ?
C657 F66 1.341(2) . ?
B2 N61 1.545(2) . ?
B2 N51 1.554(2) . ?
B2 N41 1.557(2) . ?
B2 H2 1.059(19) . ?
N41 N42 1.3656(19) . ?
N51 N52 1.3612(19) . ?
N61 N62 1.3599(19) . ?

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
C2' Cu1 N22 111.2(4) . . ?
C1 Cu1 N22 112.92(9) . . ?
C2' Cu1 N12 113.8(4) . . ?
C1 Cu1 N12 149.26(9) . . ?
N22 Cu1 N12 92.55(6) . . ?
C2' Cu1 C1' 39.4(6) . . ?
N22 Cu1 C1' 141.1(8) . . ?
N12 Cu1 C1' 120.5(8) . . ?
C1 Cu1 C2 38.79(11) . . ?
N22 Cu1 C2 147.41(11) . . ?
N12 Cu1 C2 111.18(9) . . ?
C2' Cu1 N32 148.4(4) . . ?
C1 Cu1 N32 107.70(9) . . ?
N22 Cu1 N32 87.03(6) . . ?
N12 Cu1 N32 89.81(5) . . ?
C1' Cu1 N32 111.0(7) . . ?
C2 Cu1 N32 114.02(12) . . ?
C2 C1 Cu1 71.3(2) . . ?
C2 C1 H1A 118.3(15) . . ?
Cu1 C1 H1A 103.2(14) . . ?
C2 C1 H1B 120.7(15) . . ?
Cu1 C1 H1B 102.5(15) . . ?
H1A C1 H1B 120(2) . . ?
C1 C2 Cu1 69.9(2) . . ?
C1 C2 H2A 114.7(16) . . ?
Cu1 C2 H2A 101.4(15) . . ?
C1 C2 H2B 119.1(15) . . ?
Cu1 C2 H2B 105.8(15) . . ?
H2A C2 H2B 125(2) . . ?
C2' C1' Cu1 67.7(13) . . ?
C1' C2' Cu1 72.9(15) . . ?
N12 C13 C14 111.86(15) . . ?
N12 C13 C131 120.79(16) . . ?
C14 C13 C131 127.34(16) . . ?
C15 C14 C13 104.62(15) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N11 C15 C14 107.68(15) . . ?
N11 C15 C151 123.60(15) . . ?
C14 C15 C151 128.71(16) . . ?
N22 C23 C24 111.85(15) . . ?
N22 C23 C231 120.77(16) . . ?
C24 C23 C231 127.38(16) . . ?
C25 C24 C23 104.63(15) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N21 C25 C24 107.76(15) . . ?
N21 C25 C251 123.91(15) . . ?
C24 C25 C251 128.28(16) . . ?
N32 C33 C34 112.29(16) . . ?
N32 C33 C331 120.77(17) . . ?
C34 C33 C331 126.88(18) . . ?
C35 C34 C33 104.41(16) . . ?
C35 C34 H34 127.8 . . ?
C33 C34 H34 127.8 . . ?
N31 C35 C34 107.74(15) . . ?
N31 C35 C351 124.46(15) . . ?
C34 C35 C351 127.78(16) . . ?
F11 C131 F12 106.62(14) . . ?
F11 C131 F13 107.61(15) . . ?
F12 C131 F13 106.30(15) . . ?
F11 C131 C13 110.61(16) . . ?
F12 C131 C13 112.80(15) . . ?
F13 C131 C13 112.56(15) . . ?
C156 C151 C152 119.01(16) . . ?
C156 C151 C15 119.80(16) . . ?
C152 C151 C15 121.19(16) . . ?
C153 C152 C151 120.41(17) . . ?
C153 C152 H152 119.8 . . ?
C151 C152 H152 119.8 . . ?
C152 C153 C154 119.81(17) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
C155 C154 C153 120.62(17) . . ?
C155 C154 C157 120.40(18) . . ?
C153 C154 C157 118.94(17) . . ?
C154 C155 C156 119.22(17) . . ?
C154 C155 H155 120.4 . . ?
C156 C155 H155 120.4 . . ?
C155 C156 C151 120.89(17) . . ?
C155 C156 H156 119.6 . . ?
C151 C156 H156 119.6 . . ?
F14 C157 F16 107.78(19) . . ?
F14 C157 F15 105.37(18) . . ?
F16 C157 F15 105.66(17) . . ?
F14 C157 C154 112.06(16) . . ?
F16 C157 C154 113.02(17) . . ?
F15 C157 C154 112.42(17) . . ?
F21 C231 F23 107.54(16) . . ?
F21 C231 F22 106.68(15) . . ?
F23 C231 F22 105.56(16) . . ?
F21 C231 C23 110.85(16) . . ?
F23 C231 C23 112.95(15) . . ?
F22 C231 C23 112.85(15) . . ?
C256 C251 C252 119.28(16) . . ?
C256 C251 C25 119.00(16) . . ?
C252 C251 C25 121.72(16) . . ?
C253 C252 C251 120.19(17) . . ?
C253 C252 H252 119.9 . . ?
C251 C252 H252 119.9 . . ?
C252 C253 C254 119.99(17) . . ?
C252 C253 H253 120.0 . . ?
C254 C253 H253 120.0 . . ?
C253 C254 C255 120.35(17) . . ?
C253 C254 C257 120.90(17) . . ?
C255 C254 C257 118.68(18) . . ?
C256 C255 C254 119.57(18) . . ?
C256 C255 H255 120.2 . . ?
C254 C255 H255 120.2 . . ?
C255 C256 C251 120.58(17) . . ?
C255 C256 H256 119.7 . . ?
C251 C256 H256 119.7 . . ?
F25 C257 F24 106.62(19) . . ?
F25 C257 F26 106.27(18) . . ?
F24 C257 F26 106.06(17) . . ?
F25 C257 C254 111.98(17) . . ?
F24 C257 C254 112.62(17) . . ?
F26 C257 C254 112.81(17) . . ?
F31 C331 F33 106.43(17) . . ?
F31 C331 F32 106.83(16) . . ?
F33 C331 F32 106.66(17) . . ?
F31 C331 C33 111.26(18) . . ?
F33 C331 C33 112.38(16) . . ?
F32 C331 C33 112.88(16) . . ?
C352 C351 C356 119.13(16) . . ?
C352 C351 C35 122.41(16) . . ?
C356 C351 C35 118.45(15) . . ?
C353 C352 C351 120.61(16) . . ?
C353 C352 H352 119.7 . . ?
C351 C352 H352 119.7 . . ?
C352 C353 C354 119.77(16) . . ?
C352 C353 H353 120.1 . . ?
C354 C353 H353 120.1 . . ?
C355 C354 C353 120.27(16) . . ?
C355 C354 C357 119.93(16) . . ?
C353 C354 C357 119.78(16) . . ?
C356 C355 C354 119.85(17) . . ?
C356 C355 H355 120.1 . . ?
C354 C355 H355 120.1 . . ?
C355 C356 C351 120.38(16) . . ?
C355 C356 H356 119.8 . . ?
C351 C356 H356 119.8 . . ?
F36 C357 F34 106.69(15) . . ?
F36 C357 F35 106.34(15) . . ?
F34 C357 F35 106.17(15) . . ?
F36 C357 C354 112.93(15) . . ?
F34 C357 C354 112.54(15) . . ?
F35 C357 C354 111.70(15) . . ?
N31 B1 N11 109.77(14) . . ?
N31 B1 N21 109.16(14) . . ?
N11 B1 N21 109.75(13) . . ?
N31 B1 H1 111.1(11) . . ?
N11 B1 H1 108.9(11) . . ?
N21 B1 H1 108.2(11) . . ?
C15 N11 N12 110.37(14) . . ?
C15 N11 B1 129.06(14) . . ?
N12 N11 B1 120.52(13) . . ?
C13 N12 N11 105.45(14) . . ?
C13 N12 Cu1 139.02(12) . . ?
N11 N12 Cu1 115.47(10) . . ?
C25 N21 N22 110.21(14) . . ?
C25 N21 B1 129.25(14) . . ?
N22 N21 B1 120.51(13) . . ?
C23 N22 N21 105.55(14) . . ?
C23 N22 Cu1 138.48(12) . . ?
N21 N22 Cu1 115.60(10) . . ?
N32 N31 C35 110.25(14) . . ?
N32 N31 B1 119.69(14) . . ?
C35 N31 B1 129.35(14) . . ?
C33 N32 N31 105.31(14) . . ?
C33 N32 Cu1 141.84(12) . . ?
N31 N32 Cu1 112.35(11) . . ?
N52 Cu2 N42 89.26(6) . . ?
N52 Cu2 C3 112.69(8) . . ?
N42 Cu2 C3 151.37(8) . . ?
N52 Cu2 C4 145.90(9) . . ?
N42 Cu2 C4 114.05(8) . . ?
C3 Cu2 C4 38.35(10) . . ?
N52 Cu2 N62 89.52(6) . . ?
N42 Cu2 N62 90.48(6) . . ?
C3 Cu2 N62 107.14(9) . . ?
C4 Cu2 N62 113.54(9) . . ?
C4 C3 Cu2 70.96(13) . . ?
C4 C3 H3A 120.1(16) . . ?
Cu2 C3 H3A 105.3(16) . . ?
C4 C3 H3B 119.9(15) . . ?
Cu2 C3 H3B 103.0(15) . . ?
H3A C3 H3B 119(2) . . ?
C3 C4 Cu2 70.69(13) . . ?
C3 C4 H4A 112.1(17) . . ?
Cu2 C4 H4A 99.8(17) . . ?
C3 C4 H4B 123.1(16) . . ?
Cu2 C4 H4B 103.8(15) . . ?
H4A C4 H4B 124(2) . . ?
N42 C43 C44 111.78(16) . . ?
N42 C43 C431 120.61(17) . . ?
C44 C43 C431 127.55(17) . . ?
C45 C44 C43 104.70(16) . . ?
C45 C44 H44 127.7 . . ?
C43 C44 H44 127.7 . . ?
N41 C45 C44 107.85(16) . . ?
N41 C45 C451 124.32(15) . . ?
C44 C45 C451 127.79(16) . . ?
N52 C53 C54 111.86(15) . . ?
N52 C53 C531 120.74(16) . . ?
C54 C53 C531 127.37(16) . . ?
C55 C54 C53 104.47(15) . . ?
C55 C54 H54 127.8 . . ?
C53 C54 H54 127.8 . . ?
N51 C55 C54 107.93(15) . . ?
N51 C55 C551 123.26(15) . . ?
C54 C55 C551 128.79(16) . . ?
N62 C63 C64 112.06(15) . . ?
N62 C63 C631 120.67(17) . . ?
C64 C63 C631 127.25(17) . . ?
C65 C64 C63 104.32(15) . . ?
C65 C64 H64 127.8 . . ?
C63 C64 H64 127.8 . . ?
N61 C65 C64 107.80(15) . . ?
N61 C65 C651 123.74(15) . . ?
C64 C65 C651 128.46(16) . . ?
F41 C431 F42 106.68(16) . . ?
F41 C431 F43 107.56(17) . . ?
F42 C431 F43 105.74(17) . . ?
F41 C431 C43 111.02(17) . . ?
F42 C431 C43 113.08(16) . . ?
F43 C431 C43 112.37(16) . . ?
C456 C451 C452 118.88(16) . . ?
C456 C451 C45 118.38(16) . . ?
C452 C451 C45 122.74(16) . . ?
C453 C452 C451 120.58(16) . . ?
C453 C452 H452 119.7 . . ?
C451 C452 H452 119.7 . . ?
C452 C453 C454 119.77(16) . . ?
C452 C453 H453 120.1 . . ?
C454 C453 H453 120.1 . . ?
C455 C454 C453 120.29(17) . . ?
C455 C454 C457 120.02(16) . . ?
C453 C454 C457 119.61(16) . . ?
C456 C455 C454 119.68(17) . . ?
C456 C455 H455 120.2 . . ?
C454 C455 H455 120.2 . . ?
C455 C456 C451 120.79(17) . . ?
C455 C456 H456 119.6 . . ?
C451 C456 H456 119.6 . . ?
F46 C457 F44 106.81(15) . . ?
F46 C457 F45 106.48(16) . . ?
F44 C457 F45 105.90(15) . . ?
F46 C457 C454 113.01(15) . . ?
F44 C457 C454 112.64(16) . . ?
F45 C457 C454 111.52(15) . . ?
F51 C531 F53 107.21(15) . . ?
F51 C531 F52 106.71(15) . . ?
F53 C531 F52 106.05(16) . . ?
F51 C531 C53 110.67(16) . . ?
F53 C531 C53 112.61(15) . . ?
F52 C531 C53 113.19(15) . . ?
C556 C551 C552 119.67(17) . . ?
C556 C551 C55 119.03(15) . . ?
C552 C551 C55 121.30(16) . . ?
C553 C552 C551 120.12(18) . . ?
C553 C552 H552 119.9 . . ?
C551 C552 H552 119.9 . . ?
C552 C553 C554 119.81(17) . . ?
C552 C553 H553 120.1 . . ?
C554 C553 H553 120.1 . . ?
C555 C554 C553 120.43(17) . . ?
C555 C554 C557 119.97(19) . . ?
C553 C554 C557 119.57(18) . . ?
C554 C555 C556 119.70(18) . . ?
C554 C555 H555 120.2 . . ?
C556 C555 H555 120.2 . . ?
C555 C556 C551 120.24(17) . . ?
C555 C556 H556 119.9 . . ?
C551 C556 H556 119.9 . . ?
F54 C557 F56 107.6(2) . . ?
F54 C557 F55 105.3(2) . . ?
F56 C557 F55 105.17(18) . . ?
F54 C557 C554 113.76(18) . . ?
F56 C557 C554 112.31(19) . . ?
F55 C557 C554 112.07(17) . . ?
F61 C631 F62 106.89(15) . . ?
F61 C631 F63 106.48(16) . . ?
F62 C631 F63 106.53(16) . . ?
F61 C631 C63 110.97(16) . . ?
F62 C631 C63 112.85(16) . . ?
F63 C631 C63 112.71(15) . . ?
C656 C651 C652 119.14(16) . . ?
C656 C651 C65 119.59(15) . . ?
C652 C651 C65 121.26(15) . . ?
C653 C652 C651 120.54(16) . . ?
C653 C652 H652 119.7 . . ?
C651 C652 H652 119.7 . . ?
C652 C653 C654 119.82(16) . . ?
C652 C653 H653 120.1 . . ?
C654 C653 H653 120.1 . . ?
C653 C654 C655 120.40(16) . . ?
C653 C654 C657 119.49(16) . . ?
C655 C654 C657 120.08(16) . . ?
C656 C655 C654 119.40(16) . . ?
C656 C655 H655 120.3 . . ?
C654 C655 H655 120.3 . . ?
C655 C656 C651 120.65(16) . . ?
C655 C656 H656 119.7 . . ?
C651 C656 H656 119.7 . . ?
F64 C657 F65 107.00(16) . . ?
F64 C657 F66 106.67(15) . . ?
F65 C657 F66 106.21(15) . . ?
F64 C657 C654 112.38(15) . . ?
F65 C657 C654 111.83(15) . . ?
F66 C657 C654 112.33(15) . . ?
N61 B2 N51 110.59(14) . . ?
N61 B2 N41 109.73(13) . . ?
N51 B2 N41 108.11(13) . . ?
N61 B2 H2 107.9(10) . . ?
N51 B2 H2 110.0(10) . . ?
N41 B2 H2 110.5(10) . . ?
C45 N41 N42 110.05(14) . . ?
C45 N41 B2 129.00(14) . . ?
N42 N41 B2 119.67(14) . . ?
C43 N42 N41 105.61(14) . . ?
C43 N42 Cu2 137.35(12) . . ?
N41 N42 Cu2 116.22(11) . . ?
C55 N51 N52 110.09(14) . . ?
C55 N51 B2 129.09(14) . . ?
N52 N51 B2 120.71(13) . . ?
C53 N52 N51 105.64(14) . . ?
C53 N52 Cu2 138.73(12) . . ?
N51 N52 Cu2 115.56(10) . . ?
N62 N61 C65 110.48(14) . . ?
N62 N61 B2 119.83(14) . . ?
C65 N61 B2 129.52(14) . . ?
C63 N62 N61 105.33(14) . . ?
C63 N62 Cu2 141.58(12) . . ?
N61 N62 Cu2 112.56(10) . . ?

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
N12 C13 C14 C15 0.7(2) . . . . ?
C131 C13 C14 C15 -178.04(17) . . . . ?
C13 C14 C15 N11 -0.07(19) . . . . ?
C13 C14 C15 C151 179.67(17) . . . . ?
N22 C23 C24 C25 0.4(2) . . . . ?
C231 C23 C24 C25 179.84(17) . . . . ?
C23 C24 C25 N21 -0.27(19) . . . . ?
C23 C24 C25 C251 -177.65(17) . . . . ?
N32 C33 C34 C35 -0.2(2) . . . . ?
C331 C33 C34 C35 176.93(18) . . . . ?
C33 C34 C35 N31 0.37(19) . . . . ?
C33 C34 C35 C351 -178.43(17) . . . . ?
N12 C13 C131 F11 -173.69(15) . . . . ?
C14 C13 C131 F11 4.9(3) . . . . ?
N12 C13 C131 F12 67.0(2) . . . . ?
C14 C13 C131 F12 -114.4(2) . . . . ?
N12 C13 C131 F13 -53.3(2) . . . . ?
C14 C13 C131 F13 125.33(19) . . . . ?
N11 C15 C151 C156 -120.60(19) . . . . ?
C14 C15 C151 C156 59.7(3) . . . . ?
N11 C15 C151 C152 59.5(2) . . . . ?
C14 C15 C151 C152 -120.2(2) . . . . ?
C156 C151 C152 C153 1.9(3) . . . . ?
C15 C151 C152 C153 -178.21(16) . . . . ?
C151 C152 C153 C154 -0.2(3) . . . . ?
C152 C153 C154 C155 -1.2(3) . . . . ?
C152 C153 C154 C157 176.33(17) . . . . ?
C153 C154 C155 C156 1.0(3) . . . . ?
C157 C154 C155 C156 -176.50(17) . . . . ?
C154 C155 C156 C151 0.7(3) . . . . ?
C152 C151 C156 C155 -2.1(3) . . . . ?
C15 C151 C156 C155 178.00(17) . . . . ?
C155 C154 C157 F14 99.5(2) . . . . ?
C153 C154 C157 F14 -78.0(2) . . . . ?
C155 C154 C157 F16 -22.5(3) . . . . ?
C153 C154 C157 F16 159.93(18) . . . . ?
C155 C154 C157 F15 -142.00(19) . . . . ?
C153 C154 C157 F15 40.4(2) . . . . ?
N22 C23 C231 F21 177.49(16) . . . . ?
C24 C23 C231 F21 -1.9(3) . . . . ?
N22 C23 C231 F23 56.7(2) . . . . ?
C24 C23 C231 F23 -122.7(2) . . . . ?
N22 C23 C231 F22 -62.9(2) . . . . ?
C24 C23 C231 F22 117.7(2) . . . . ?
N21 C25 C251 C256 -122.23(19) . . . . ?
C24 C25 C251 C256 54.8(3) . . . . ?
N21 C25 C251 C252 57.4(2) . . . . ?
C24 C25 C251 C252 -125.6(2) . . . . ?
C256 C251 C252 C253 2.1(3) . . . . ?
C25 C251 C252 C253 -177.59(16) . . . . ?
C251 C252 C253 C254 -1.8(3) . . . . ?
C252 C253 C254 C255 0.2(3) . . . . ?
C252 C253 C254 C257 177.34(18) . . . . ?
C253 C254 C255 C256 1.0(3) . . . . ?
C257 C254 C255 C256 -176.17(18) . . . . ?
C254 C255 C256 C251 -0.7(3) . . . . ?
C252 C251 C256 C255 -0.8(3) . . . . ?
C25 C251 C256 C255 178.83(17) . . . . ?
C253 C254 C257 F25 -104.0(2) . . . . ?
C255 C254 C257 F25 73.1(2) . . . . ?
C253 C254 C257 F24 135.8(2) . . . . ?
C255 C254 C257 F24 -47.1(3) . . . . ?
C253 C254 C257 F26 15.8(3) . . . . ?
C255 C254 C257 F26 -167.07(18) . . . . ?
N32 C33 C331 F31 -167.28(16) . . . . ?
C34 C33 C331 F31 15.8(3) . . . . ?
N32 C33 C331 F33 73.5(2) . . . . ?
C34 C33 C331 F33 -103.5(2) . . . . ?
N32 C33 C331 F32 -47.2(3) . . . . ?
C34 C33 C331 F32 135.9(2) . . . . ?
N31 C35 C351 C352 48.7(2) . . . . ?
C34 C35 C351 C352 -132.7(2) . . . . ?
N31 C35 C351 C356 -132.68(18) . . . . ?
C34 C35 C351 C356 45.9(3) . . . . ?
C356 C351 C352 C353 0.8(3) . . . . ?
C35 C351 C352 C353 179.37(16) . . . . ?
C351 C352 C353 C354 -0.9(3) . . . . ?
C352 C353 C354 C355 0.4(3) . . . . ?
C352 C353 C354 C357 178.85(16) . . . . ?
C353 C354 C355 C356 0.2(3) . . . . ?
C357 C354 C355 C356 -178.25(17) . . . . ?
C354 C355 C356 C351 -0.3(3) . . . . ?
C352 C351 C356 C355 -0.2(3) . . . . ?
C35 C351 C356 C355 -178.82(16) . . . . ?
C355 C354 C357 F36 -148.92(17) . . . . ?
C353 C354 C357 F36 32.6(2) . . . . ?
C355 C354 C357 F34 -28.0(2) . . . . ?
C353 C354 C357 F34 153.46(16) . . . . ?
C355 C354 C357 F35 91.3(2) . . . . ?
C353 C354 C357 F35 -87.2(2) . . . . ?
C14 C15 N11 N12 -0.54(19) . . . . ?
C151 C15 N11 N12 179.71(15) . . . . ?
C14 C15 N11 B1 -178.09(16) . . . . ?
C151 C15 N11 B1 2.2(3) . . . . ?
N31 B1 N11 C15 113.44(18) . . . . ?
N21 B1 N11 C15 -126.60(17) . . . . ?
N31 B1 N11 N12 -63.90(19) . . . . ?
N21 B1 N11 N12 56.07(19) . . . . ?
C14 C13 N12 N11 -0.98(19) . . . . ?
C131 C13 N12 N11 177.82(15) . . . . ?
C14 C13 N12 Cu1 175.99(13) . . . . ?
C131 C13 N12 Cu1 -5.2(3) . . . . ?
C15 N11 N12 C13 0.92(18) . . . . ?
B1 N11 N12 C13 178.72(14) . . . . ?
C15 N11 N12 Cu1 -176.88(11) . . . . ?
B1 N11 N12 Cu1 0.92(18) . . . . ?
C24 C25 N21 N22 0.04(19) . . . . ?
C251 C25 N21 N22 177.56(15) . . . . ?
C24 C25 N21 B1 -177.60(16) . . . . ?
C251 C25 N21 B1 -0.1(3) . . . . ?
N31 B1 N21 C25 -121.47(18) . . . . ?
N11 B1 N21 C25 118.19(18) . . . . ?
N31 B1 N21 N22 61.11(19) . . . . ?
N11 B1 N21 N22 -59.24(19) . . . . ?
C24 C23 N22 N21 -0.40(19) . . . . ?
C231 C23 N22 N21 -179.86(15) . . . . ?
C24 C23 N22 Cu1 171.82(14) . . . . ?
C231 C23 N22 Cu1 -7.6(3) . . . . ?
C25 N21 N22 C23 0.22(18) . . . . ?
B1 N21 N22 C23 178.10(14) . . . . ?
C25 N21 N22 Cu1 -174.07(11) . . . . ?
B1 N21 N22 Cu1 3.81(19) . . . . ?
C34 C35 N31 N32 -0.40(19) . . . . ?
C351 C35 N31 N32 178.46(15) . . . . ?
C34 C35 N31 B1 -170.52(16) . . . . ?
C351 C35 N31 B1 8.3(3) . . . . ?
N11 B1 N31 N32 61.71(18) . . . . ?
N21 B1 N31 N32 -58.62(18) . . . . ?
N11 B1 N31 C35 -128.97(17) . . . . ?
N21 B1 N31 C35 110.71(18) . . . . ?
C34 C33 N32 N31 0.0(2) . . . . ?
C331 C33 N32 N31 -177.36(16) . . . . ?
C34 C33 N32 Cu1 170.54(14) . . . . ?
C331 C33 N32 Cu1 -6.8(3) . . . . ?
C35 N31 N32 C33 0.24(18) . . . . ?
B1 N31 N32 C33 171.46(14) . . . . ?
C35 N31 N32 Cu1 -173.45(10) . . . . ?
B1 N31 N32 Cu1 -2.24(17) . . . . ?
N42 C43 C44 C45 -0.6(2) . . . . ?
C431 C43 C44 C45 176.50(18) . . . . ?
C43 C44 C45 N41 0.49(19) . . . . ?
C43 C44 C45 C451 -177.22(17) . . . . ?
N52 C53 C54 C55 0.8(2) . . . . ?
C531 C53 C54 C55 -177.25(17) . . . . ?
C53 C54 C55 N51 -0.51(19) . . . . ?
C53 C54 C55 C551 -178.77(17) . . . . ?
N62 C63 C64 C65 0.6(2) . . . . ?
C631 C63 C64 C65 -178.16(17) . . . . ?
C63 C64 C65 N61 -0.28(19) . . . . ?
C63 C64 C65 C651 179.96(17) . . . . ?
N42 C43 C431 F41 176.36(17) . . . . ?
C44 C43 C431 F41 -0.5(3) . . . . ?
N42 C43 C431 F42 -63.8(2) . . . . ?
C44 C43 C431 F42 119.4(2) . . . . ?
N42 C43 C431 F43 55.9(2) . . . . ?
C44 C43 C431 F43 -121.0(2) . . . . ?
N41 C45 C451 C456 -133.09(18) . . . . ?
C44 C45 C451 C456 44.3(3) . . . . ?
N41 C45 C451 C452 47.7(3) . . . . ?
C44 C45 C451 C452 -134.92(19) . . . . ?
C456 C451 C452 C453 1.6(3) . . . . ?
C45 C451 C452 C453 -179.23(16) . . . . ?
C451 C452 C453 C454 -0.6(3) . . . . ?
C452 C453 C454 C455 -0.5(3) . . . . ?
C452 C453 C454 C457 176.37(16) . . . . ?
C453 C454 C455 C456 0.8(3) . . . . ?
C457 C454 C455 C456 -176.13(17) . . . . ?
C454 C455 C456 C451 0.2(3) . . . . ?
C452 C451 C456 C455 -1.4(3) . . . . ?
C45 C451 C456 C455 179.42(17) . . . . ?
C455 C454 C457 F46 -149.39(17) . . . . ?
C453 C454 C457 F46 33.7(2) . . . . ?
C455 C454 C457 F44 -28.2(2) . . . . ?
C453 C454 C457 F44 154.85(17) . . . . ?
C455 C454 C457 F45 90.7(2) . . . . ?
C453 C454 C457 F45 -86.2(2) . . . . ?
N52 C53 C531 F51 -166.08(16) . . . . ?
C54 C53 C531 F51 11.8(3) . . . . ?
N52 C53 C531 F53 -46.1(2) . . . . ?
C54 C53 C531 F53 131.82(19) . . . . ?
N52 C53 C531 F52 74.2(2) . . . . ?
C54 C53 C531 F52 -107.9(2) . . . . ?
N51 C55 C551 C556 -114.78(19) . . . . ?
C54 C55 C551 C556 63.2(2) . . . . ?
N51 C55 C551 C552 64.8(2) . . . . ?
C54 C55 C551 C552 -117.2(2) . . . . ?
C556 C551 C552 C553 1.9(3) . . . . ?
C55 C551 C552 C553 -177.64(17) . . . . ?
C551 C552 C553 C554 -0.8(3) . . . . ?
C552 C553 C554 C555 -0.8(3) . . . . ?
C552 C553 C554 C557 176.97(18) . . . . ?
C553 C554 C555 C556 1.3(3) . . . . ?
C557 C554 C555 C556 -176.43(17) . . . . ?
C554 C555 C556 C551 -0.2(3) . . . . ?
C552 C551 C556 C555 -1.4(3) . . . . ?
C55 C551 C556 C555 178.18(16) . . . . ?
C555 C554 C557 F54 -22.4(3) . . . . ?
C553 C554 C557 F54 159.8(2) . . . . ?
C555 C554 C557 F56 -144.9(2) . . . . ?
C553 C554 C557 F56 37.3(3) . . . . ?
C555 C554 C557 F55 96.9(2) . . . . ?
C553 C554 C557 F55 -80.9(3) . . . . ?
N62 C63 C631 F61 178.17(15) . . . . ?
C64 C63 C631 F61 -3.2(3) . . . . ?
N62 C63 C631 F62 58.2(2) . . . . ?
C64 C63 C631 F62 -123.1(2) . . . . ?
N62 C63 C631 F63 -62.5(2) . . . . ?
C64 C63 C631 F63 116.1(2) . . . . ?
N61 C65 C651 C656 -124.74(18) . . . . ?
C64 C65 C651 C656 55.0(3) . . . . ?
N61 C65 C651 C652 56.2(2) . . . . ?
C64 C65 C651 C652 -124.1(2) . . . . ?
C656 C651 C652 C653 2.1(3) . . . . ?
C65 C651 C652 C653 -178.80(16) . . . . ?
C651 C652 C653 C654 -0.6(3) . . . . ?
C652 C653 C654 C655 -1.1(3) . . . . ?
C652 C653 C654 C657 176.82(16) . . . . ?
C653 C654 C655 C656 1.2(3) . . . . ?
C657 C654 C655 C656 -176.67(16) . . . . ?
C654 C655 C656 C651 0.3(3) . . . . ?
C652 C651 C656 C655 -2.0(3) . . . . ?
C65 C651 C656 C655 178.93(16) . . . . ?
C653 C654 C657 F64 152.31(16) . . . . ?
C655 C654 C657 F64 -29.8(2) . . . . ?
C653 C654 C657 F65 -87.3(2) . . . . ?
C655 C654 C657 F65 90.6(2) . . . . ?
C653 C654 C657 F66 32.0(2) . . . . ?
C655 C654 C657 F66 -150.06(16) . . . . ?
C44 C45 N41 N42 -0.23(19) . . . . ?
C451 C45 N41 N42 177.58(15) . . . . ?
C44 C45 N41 B2 -167.05(16) . . . . ?
C451 C45 N41 B2 10.8(3) . . . . ?
N61 B2 N41 C45 -129.11(17) . . . . ?
N51 B2 N41 C45 110.21(18) . . . . ?
N61 B2 N41 N42 65.17(18) . . . . ?
N51 B2 N41 N42 -55.52(18) . . . . ?
C44 C43 N42 N41 0.5(2) . . . . ?
C431 C43 N42 N41 -176.86(16) . . . . ?
C44 C43 N42 Cu2 169.18(13) . . . . ?
C431 C43 N42 Cu2 -8.2(3) . . . . ?
C45 N41 N42 C43 -0.15(18) . . . . ?
B2 N41 N42 C43 168.09(14) . . . . ?
C45 N41 N42 Cu2 -171.64(11) . . . . ?
B2 N41 N42 Cu2 -3.41(18) . . . . ?
C54 C55 N51 N52 0.06(19) . . . . ?
C551 C55 N51 N52 178.43(15) . . . . ?
C54 C55 N51 B2 176.33(16) . . . . ?
C551 C55 N51 B2 -5.3(3) . . . . ?
N61 B2 N51 C55 120.98(18) . . . . ?
N41 B2 N51 C55 -118.87(18) . . . . ?
N61 B2 N51 N52 -63.09(19) . . . . ?
N41 B2 N51 N52 57.06(19) . . . . ?
C54 C53 N52 N51 -0.79(19) . . . . ?
C531 C53 N52 N51 177.42(15) . . . . ?
C54 C53 N52 Cu2 -177.62(14) . . . . ?
C531 C53 N52 Cu2 0.6(3) . . . . ?
C55 N51 N52 C53 0.44(18) . . . . ?
B2 N51 N52 C53 -176.19(14) . . . . ?
C55 N51 N52 Cu2 178.12(11) . . . . ?
B2 N51 N52 Cu2 1.49(19) . . . . ?
C64 C65 N61 N62 -0.09(19) . . . . ?
C651 C65 N61 N62 179.68(15) . . . . ?
C64 C65 N61 B2 -175.28(16) . . . . ?
C651 C65 N61 B2 4.5(3) . . . . ?
N51 B2 N61 N62 57.18(19) . . . . ?
N41 B2 N61 N62 -61.99(19) . . . . ?
N51 B2 N61 C65 -128.01(17) . . . . ?
N41 B2 N61 C65 112.82(18) . . . . ?
C64 C63 N62 N61 -0.63(19) . . . . ?
C631 C63 N62 N61 178.20(15) . . . . ?
C64 C63 N62 Cu2 169.71(14) . . . . ?
C631 C63 N62 Cu2 -11.5(3) . . . . ?
C65 N61 N62 C63 0.44(18) . . . . ?
B2 N61 N62 C63 176.16(14) . . . . ?
C65 N61 N62 Cu2 -173.08(10) . . . . ?
B2 N61 N62 Cu2 2.64(18) . . . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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. 
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#######################################################################

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1430363'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 B Cl3 Cu F9 N6'
_chemical_formula_sum            'C32 H20 B Cl3 Cu F9 N6'
_chemical_formula_weight         840.24

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.33337(13)
_cell_length_b                   14.29443(11)
_cell_length_c                   27.03970(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6699.64(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    26794
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      72.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            46386
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         71.895
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12949
_reflns_number_gt                12576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+4.0988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(14)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12949
_refine_ls_number_parameters     987
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39796(4) 0.50595(4) 0.31826(2) 0.02377(15) Uani 1 1 d D . . . .
Cl1 Cl 0.52435(8) 0.29254(9) -0.01374(4) 0.0461(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52098(9) 0.66365(11) -0.01803(4) 0.0540(3) Uani 1 1 d . . . . .
Cl3 Cl 0.28536(9) 0.44428(14) -0.03143(5) 0.0643(4) Uani 1 1 d . . . . .
C1 C 0.4087(7) 0.5325(8) 0.3913(3) 0.0360(16) Uani 0.502(7) 1 d D U P A 1
H1A H 0.4635(11) 0.532(4) 0.3934(10) 0.043 Uiso 0.502(7) 1 d D U P A 1
H1B H 0.384(3) 0.592(2) 0.3933(11) 0.043 Uiso 0.502(7) 1 d D U P A 1
C2 C 0.3662(6) 0.4573(7) 0.3860(3) 0.0361(15) Uani 0.502(7) 1 d D U P A 1
H2A H 0.387(3) 0.3959(19) 0.3839(11) 0.043 Uiso 0.502(7) 1 d D U P A 1
H2B H 0.3113(10) 0.455(4) 0.3838(11) 0.043 Uiso 0.502(7) 1 d D U P A 1
C1' C 0.3639(7) 0.5539(7) 0.3861(3) 0.0360(16) Uani 0.498(7) 1 d D U P A 2
H1C H 0.384(3) 0.6157(18) 0.3830(11) 0.043 Uiso 0.498(7) 1 d D U P A 2
H1D H 0.3089(10) 0.553(4) 0.3836(11) 0.043 Uiso 0.498(7) 1 d D U P A 2
C2' C 0.4115(7) 0.4839(9) 0.3929(3) 0.0361(15) Uani 0.498(7) 1 d D U P A 2
H2C H 0.4661(11) 0.487(4) 0.3953(10) 0.043 Uiso 0.498(7) 1 d D U P A 2
H2D H 0.388(3) 0.424(2) 0.3958(11) 0.043 Uiso 0.498(7) 1 d D U P A 2
C13 C 0.4995(2) 0.3276(3) 0.28591(16) 0.0224(8) Uani 1 1 d . . . . .
C14 C 0.5251(2) 0.2877(3) 0.24146(16) 0.0236(8) Uani 1 1 d . . . . .
H14 H 0.5540 0.2318 0.2371 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4985(2) 0.3481(3) 0.20541(15) 0.0204(7) Uani 1 1 d . . . . .
C23 C 0.4916(2) 0.6859(3) 0.28254(16) 0.0225(8) Uani 1 1 d . . . . .
C24 C 0.5198(2) 0.7204(3) 0.23744(16) 0.0248(8) Uani 1 1 d . . . . .
H24 H 0.5521 0.7732 0.2322 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4897(2) 0.6602(3) 0.20244(16) 0.0220(8) Uani 1 1 d . . . . .
C33 C 0.2275(2) 0.4910(3) 0.26588(18) 0.0227(9) Uani 1 1 d . . . . .
C34 C 0.1998(2) 0.4854(3) 0.21800(18) 0.0247(9) Uani 1 1 d . . . . .
H34 H 0.1475 0.4822 0.2076 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2649(2) 0.4855(3) 0.18873(16) 0.0198(8) Uani 1 1 d . . . . .
C131 C 0.5154(2) 0.2921(3) 0.33626(16) 0.0245(8) Uani 1 1 d . . . . .
C151 C 0.5058(2) 0.3378(3) 0.15120(16) 0.0218(8) Uani 1 1 d . . . . .
C152 C 0.5307(2) 0.4095(3) 0.12053(15) 0.0249(8) Uani 1 1 d . . . . .
H152 H 0.5441 0.4684 0.1344 0.030 Uiso 1 1 calc R U . . .
C153 C 0.5363(2) 0.3959(3) 0.06975(16) 0.0288(8) Uani 1 1 d . . . . .
H153 H 0.5525 0.4454 0.0487 0.035 Uiso 1 1 calc R U . . .
C154 C 0.5180(2) 0.3095(3) 0.05036(15) 0.0283(8) Uani 1 1 d . . . . .
C155 C 0.4937(3) 0.2366(3) 0.07988(16) 0.0310(9) Uani 1 1 d . . . . .
H155 H 0.4811 0.1776 0.0659 0.037 Uiso 1 1 calc R U . . .
C156 C 0.4879(2) 0.2511(3) 0.13035(15) 0.0272(8) Uani 1 1 d . . . . .
H156 H 0.4715 0.2013 0.1511 0.033 Uiso 1 1 calc R U . . .
C231 C 0.5061(2) 0.7261(3) 0.33221(17) 0.0266(9) Uani 1 1 d . . . . .
C251 C 0.4967(2) 0.6637(3) 0.14821(15) 0.0218(8) Uani 1 1 d . . . . .
C252 C 0.4320(2) 0.6608(3) 0.11768(16) 0.0280(8) Uani 1 1 d . . . . .
H252 H 0.3820 0.6585 0.1320 0.034 Uiso 1 1 calc R U . . .
C253 C 0.4396(3) 0.6611(3) 0.06690(17) 0.0333(9) Uani 1 1 d . . . . .
H253 H 0.3953 0.6584 0.0463 0.040 Uiso 1 1 calc R U . . .
C254 C 0.5125(3) 0.6655(3) 0.04640(17) 0.0335(10) Uani 1 1 d . . . . .
C255 C 0.5775(3) 0.6710(3) 0.07490(17) 0.0337(9) Uani 1 1 d . . . . .
H255 H 0.6270 0.6751 0.0600 0.040 Uiso 1 1 calc R U . . .
C256 C 0.5699(2) 0.6704(3) 0.12604(15) 0.0268(8) Uani 1 1 d . . . . .
H256 H 0.6146 0.6746 0.1462 0.032 Uiso 1 1 calc R U . . .
C331 C 0.1807(3) 0.4893(3) 0.3121(2) 0.0274(9) Uani 1 1 d . . . . .
C351 C 0.2705(2) 0.4753(3) 0.13412(15) 0.0222(7) Uani 1 1 d . . . . .
C352 C 0.3138(2) 0.4031(3) 0.11281(15) 0.0277(8) Uani 1 1 d . . . . .
H352 H 0.3405 0.3602 0.1335 0.033 Uiso 1 1 calc R U . . .
C353 C 0.3182(2) 0.3939(3) 0.06224(17) 0.0317(9) Uani 1 1 d . . . . .
H353 H 0.3486 0.3456 0.0480 0.038 Uiso 1 1 calc R U . . .
C354 C 0.2781(3) 0.4552(4) 0.03252(16) 0.0359(10) Uani 1 1 d . . . . .
C355 C 0.2325(3) 0.5255(4) 0.05213(18) 0.0354(10) Uani 1 1 d . . . . .
H355 H 0.2040 0.5662 0.0312 0.043 Uiso 1 1 calc R U . . .
C356 C 0.2295(2) 0.5348(3) 0.10345(16) 0.0284(9) Uani 1 1 d . . . . .
H356 H 0.1988 0.5829 0.1176 0.034 Uiso 1 1 calc R U . . .
B1 B 0.4132(3) 0.5014(3) 0.2051(2) 0.0192(10) Uani 1 1 d . . . . .
H1 H 0.420(3) 0.501(3) 0.164(2) 0.023 Uiso 1 1 d . U . . .
N11 N 0.45865(16) 0.4182(2) 0.22834(13) 0.0185(6) Uani 1 1 d . . . . .
N12 N 0.45942(18) 0.4054(2) 0.27802(12) 0.0190(6) Uani 1 1 d . . . . .
N21 N 0.44706(17) 0.5940(2) 0.22663(12) 0.0181(6) Uani 1 1 d . . . . .
N22 N 0.44830(18) 0.6102(2) 0.27600(12) 0.0193(6) Uani 1 1 d . . . . .
N31 N 0.32744(19) 0.4922(2) 0.21887(13) 0.0177(7) Uani 1 1 d . . . . .
N32 N 0.3044(2) 0.4959(2) 0.26704(15) 0.0207(7) Uani 1 1 d . . . . .
F11 F 0.56832(18) 0.2249(2) 0.33506(11) 0.0445(7) Uani 1 1 d . . . . .
F12 F 0.54017(16) 0.3572(2) 0.36737(9) 0.0337(6) Uani 1 1 d . . . . .
F13 F 0.45183(16) 0.2550(2) 0.35781(11) 0.0428(7) Uani 1 1 d . . . . .
F21 F 0.55505(17) 0.7974(2) 0.32983(11) 0.0429(7) Uani 1 1 d . . . . .
F22 F 0.44095(16) 0.7595(2) 0.35337(11) 0.0441(7) Uani 1 1 d . . . . .
F23 F 0.53456(17) 0.6650(2) 0.36440(10) 0.0361(6) Uani 1 1 d . . . . .
F31 F 0.10722(16) 0.4864(2) 0.30304(14) 0.0400(7) Uani 1 1 d . . . . .
F32 F 0.19728(19) 0.4160(3) 0.34060(13) 0.0573(10) Uani 1 1 d . . . . .
F33 F 0.19317(19) 0.5649(3) 0.34026(13) 0.0568(10) Uani 1 1 d . . . . .
Cu2 Cu 0.65506(3) -0.00068(4) 0.23000(2) 0.02217(15) Uani 1 1 d . . . . .
Cl4 Cl 0.76983(8) 0.21017(9) 0.56091(4) 0.0465(3) Uani 1 1 d . . . . .
Cl5 Cl 0.74648(9) -0.15301(10) 0.57095(4) 0.0512(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53172(9) 0.04840(12) 0.58022(5) 0.0581(4) Uani 1 1 d . . . . .
C3 C 0.6208(3) -0.0575(4) 0.16437(18) 0.0362(10) Uani 1 1 d D . . . .
H3A H 0.5721(17) -0.085(4) 0.172(2) 0.043 Uiso 1 1 d D U . . .
H3B H 0.661(2) -0.101(2) 0.156(2) 0.043 Uiso 1 1 d D U . . .
C4 C 0.6312(4) 0.0348(4) 0.1587(2) 0.0516(15) Uani 1 1 d D . . . .
H4A H 0.591(2) 0.079(3) 0.163(2) 0.062 Uiso 1 1 d D U . . .
H4B H 0.6780(18) 0.058(3) 0.146(2) 0.062 Uiso 1 1 d D U . . .
C43 C 0.7420(2) 0.1854(3) 0.26129(16) 0.0224(8) Uani 1 1 d . . . . .
C44 C 0.7672(2) 0.2262(3) 0.30457(16) 0.0228(8) Uani 1 1 d . . . . .
H44 H 0.7948 0.2832 0.3083 0.027 Uiso 1 1 calc R U . . .
C45 C 0.7436(2) 0.1659(3) 0.34111(16) 0.0215(8) Uani 1 1 d . . . . .
C53 C 0.7522(2) -0.1745(3) 0.27009(15) 0.0192(7) Uani 1 1 d . . . . .
C54 C 0.7744(2) -0.2094(3) 0.31550(16) 0.0225(8) Uani 1 1 d . . . . .
H54 H 0.8057 -0.2626 0.3219 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7410(2) -0.1496(3) 0.34987(16) 0.0215(8) Uani 1 1 d . . . . .
C63 C 0.4790(3) 0.0002(2) 0.28264(17) 0.0211(8) Uani 1 1 d . . . . .
C64 C 0.4499(2) 0.0072(3) 0.33048(18) 0.0232(9) Uani 1 1 d . . . . .
H64 H 0.3973 0.0067 0.3405 0.028 Uiso 1 1 calc R U . . .
C65 C 0.5149(2) 0.0150(3) 0.36031(18) 0.0227(8) Uani 1 1 d . . . . .
C431 C 0.7535(2) 0.2218(3) 0.20979(16) 0.0234(8) Uani 1 1 d . . . . .
C451 C 0.7527(2) 0.1751(3) 0.39530(16) 0.0216(8) Uani 1 1 d . . . . .
C452 C 0.7810(2) 0.1028(3) 0.42514(15) 0.0250(8) Uani 1 1 d . . . . .
H452 H 0.7971 0.0458 0.4103 0.030 Uiso 1 1 calc R U . . .
C453 C 0.7858(2) 0.1130(3) 0.47579(16) 0.0281(8) Uani 1 1 d . . . . .
H453 H 0.8042 0.0630 0.4957 0.034 Uiso 1 1 calc R U . . .
C454 C 0.7636(3) 0.1974(3) 0.49741(16) 0.0301(9) Uani 1 1 d . . . . .
C455 C 0.7355(2) 0.2701(3) 0.46834(16) 0.0311(9) Uani 1 1 d . . . . .
H455 H 0.7200 0.3273 0.4832 0.037 Uiso 1 1 calc R U . . .
C456 C 0.7303(2) 0.2589(3) 0.41774(15) 0.0269(8) Uani 1 1 d . . . . .
H456 H 0.7114 0.3088 0.3979 0.032 Uiso 1 1 calc R U . . .
C531 C 0.7709(2) -0.2146(3) 0.22048(17) 0.0244(8) Uani 1 1 d . . . . .
C551 C 0.7425(2) -0.1530(3) 0.40411(16) 0.0231(8) Uani 1 1 d . . . . .
C552 C 0.6739(2) -0.1508(3) 0.43146(15) 0.0260(8) Uani 1 1 d . . . . .
H552 H 0.6258 -0.1489 0.4147 0.031 Uiso 1 1 calc R U . . .
C553 C 0.6753(3) -0.1513(3) 0.48267(16) 0.0321(9) Uani 1 1 d . . . . .
H553 H 0.6285 -0.1492 0.5009 0.038 Uiso 1 1 calc R U . . .
C554 C 0.7456(3) -0.1550(3) 0.50694(16) 0.0312(9) Uani 1 1 d . . . . .
C555 C 0.8140(3) -0.1589(3) 0.48083(17) 0.0341(9) Uani 1 1 d . . . . .
H555 H 0.8618 -0.1621 0.4979 0.041 Uiso 1 1 calc R U . . .
C556 C 0.8127(2) -0.1581(3) 0.42975(16) 0.0287(8) Uani 1 1 d . . . . .
H556 H 0.8598 -0.1611 0.4118 0.034 Uiso 1 1 calc R U . . .
C631 C 0.4337(3) -0.0082(3) 0.23557(19) 0.0260(9) Uani 1 1 d . . . . .
C651 C 0.5191(2) 0.0249(3) 0.41391(15) 0.0232(8) Uani 1 1 d . . . . .
C652 C 0.5617(2) 0.0964(3) 0.43650(15) 0.0267(8) Uani 1 1 d . . . . .
H652 H 0.5883 0.1404 0.4164 0.032 Uiso 1 1 calc R U . . .
C653 C 0.5659(3) 0.1043(3) 0.48740(16) 0.0336(9) Uani 1 1 d . . . . .
H653 H 0.5962 0.1521 0.5022 0.040 Uiso 1 1 calc R U . . .
C654 C 0.5248(3) 0.0411(4) 0.51663(17) 0.0350(10) Uani 1 1 d . . . . .
C655 C 0.4799(3) -0.0275(4) 0.49488(18) 0.0343(10) Uani 1 1 d . . . . .
H655 H 0.4508 -0.0690 0.5150 0.041 Uiso 1 1 calc R U . . .
C656 C 0.4772(2) -0.0361(3) 0.44413(16) 0.0269(8) Uani 1 1 d . . . . .
H656 H 0.4466 -0.0838 0.4295 0.032 Uiso 1 1 calc R U . . .
B2 B 0.6641(3) 0.0085(3) 0.34275(19) 0.0182(9) Uani 1 1 d . . . . .
H2 H 0.672(3) 0.010(3) 0.384(2) 0.022 Uiso 1 1 d . U . . .
N41 N 0.70635(17) 0.0930(2) 0.31933(13) 0.0187(6) Uani 1 1 d . . . . .
N42 N 0.70447(17) 0.1054(2) 0.26937(12) 0.0192(6) Uani 1 1 d . . . . .
N51 N 0.70140(17) -0.0832(2) 0.32400(12) 0.0185(6) Uani 1 1 d . . . . .
N52 N 0.70707(17) -0.0990(2) 0.27468(12) 0.0186(6) Uani 1 1 d . . . . .
N61 N 0.5777(2) 0.0110(2) 0.32950(13) 0.0188(7) Uani 1 1 d . . . . .
N62 N 0.5559(2) 0.0024(2) 0.28162(15) 0.0194(7) Uani 1 1 d . . . . .
F41 F 0.79598(18) 0.29963(19) 0.21043(11) 0.0418(7) Uani 1 1 d . . . . .
F42 F 0.78962(15) 0.16116(18) 0.18016(9) 0.0312(6) Uani 1 1 d . . . . .
F43 F 0.68713(16) 0.2435(2) 0.18662(10) 0.0390(6) Uani 1 1 d . . . . .
F51 F 0.82679(17) -0.2778(2) 0.22425(11) 0.0431(7) Uani 1 1 d . . . . .
F52 F 0.71051(15) -0.2567(2) 0.19947(11) 0.0388(6) Uani 1 1 d . . . . .
F53 F 0.79491(16) -0.14981(19) 0.18788(10) 0.0337(6) Uani 1 1 d . . . . .
F61 F 0.35863(16) -0.00479(18) 0.24475(14) 0.0356(7) Uani 1 1 d . . . . .
F62 F 0.44958(17) 0.0593(2) 0.20342(11) 0.0470(8) Uani 1 1 d . . . . .
F63 F 0.44616(18) -0.0882(2) 0.21162(13) 0.0514(8) Uani 1 1 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 C1 2.019(9) . ?
Cu1 C2 2.035(9) . ?
Cu1 C1' 2.045(9) . ?
Cu1 C2' 2.057(9) . ?
Cu1 N22 2.070(3) . ?
Cu1 N12 2.094(3) . ?
Cu1 N32 2.137(4) . ?
Cl1 C154 1.754(4) . ?
Cl2 C254 1.748(5) . ?
Cl3 C354 1.741(4) . ?
C1 C2 1.311(14) . ?
C1 H1A 0.951(14) . ?
C1 H1B 0.951(14) . ?
C2 H2A 0.952(14) . ?
C2 H2B 0.953(14) . ?
C1' C2' 1.309(14) . ?
C1' H1C 0.954(15) . ?
C1' H1D 0.955(14) . ?
C2' H2C 0.951(14) . ?
C2' H2D 0.953(14) . ?
C13 N12 1.328(5) . ?
C13 C14 1.402(6) . ?
C13 C131 1.479(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 N11 1.366(5) . ?
C15 C151 1.479(6) . ?
C23 N22 1.329(5) . ?
C23 C24 1.404(6) . ?
C23 C231 1.482(6) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 N21 1.368(5) . ?
C25 C251 1.472(6) . ?
C33 N32 1.335(6) . ?
C33 C34 1.383(7) . ?
C33 C331 1.491(7) . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 N31 1.359(5) . ?
C35 C351 1.487(6) . ?
C131 F12 1.327(5) . ?
C131 F11 1.329(5) . ?
C131 F13 1.354(5) . ?
C151 C152 1.388(6) . ?
C151 C156 1.396(6) . ?
C152 C153 1.390(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.379(6) . ?
C153 H153 0.9500 . ?
C154 C155 1.379(6) . ?
C155 C156 1.384(6) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F23 1.328(5) . ?
C231 F21 1.328(5) . ?
C231 F22 1.352(5) . ?
C251 C252 1.394(6) . ?
C251 C256 1.407(6) . ?
C252 C253 1.379(6) . ?
C252 H252 0.9500 . ?
C253 C254 1.382(7) . ?
C253 H253 0.9500 . ?
C254 C255 1.367(7) . ?
C255 C256 1.389(6) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C331 F31 1.298(6) . ?
C331 F32 1.332(6) . ?
C331 F33 1.339(5) . ?
C351 C356 1.385(6) . ?
C351 C352 1.400(6) . ?
C352 C353 1.376(6) . ?
C352 H352 0.9500 . ?
C353 C354 1.378(6) . ?
C353 H353 0.9500 . ?
C354 C355 1.384(7) . ?
C355 C356 1.395(7) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
B1 N31 1.537(6) . ?
B1 N11 1.558(5) . ?
B1 N21 1.561(5) . ?
B1 H1 1.12(6) . ?
N11 N12 1.356(5) . ?
N21 N22 1.355(5) . ?
N31 N32 1.363(5) . ?
Cu2 C4 2.035(5) . ?
Cu2 C3 2.040(5) . ?
Cu2 N42 2.041(4) . ?
Cu2 N52 2.061(3) . ?
Cu2 N62 2.215(4) . ?
Cl4 C454 1.730(4) . ?
Cl5 C554 1.731(4) . ?
Cl6 C654 1.727(5) . ?
C3 C4 1.341(8) . ?
C3 H3A 0.952(15) . ?
C3 H3B 0.956(14) . ?
C4 H4A 0.953(14) . ?
C4 H4B 0.946(14) . ?
C43 N42 1.333(5) . ?
C43 C44 1.379(6) . ?
C43 C431 1.500(6) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9500 . ?
C45 N41 1.360(5) . ?
C45 C451 1.479(6) . ?
C53 N52 1.339(5) . ?
C53 C54 1.380(6) . ?
C53 C531 1.494(6) . ?
C54 C55 1.389(6) . ?
C54 H54 0.9500 . ?
C55 N51 1.365(5) . ?
C55 C551 1.467(6) . ?
C63 N62 1.334(6) . ?
C63 C64 1.392(7) . ?
C63 C631 1.500(7) . ?
C64 C65 1.391(6) . ?
C64 H64 0.9500 . ?
C65 N61 1.372(5) . ?
C65 C651 1.458(6) . ?
C431 F41 1.334(5) . ?
C431 F42 1.336(5) . ?
C431 F43 1.347(5) . ?
C451 C456 1.398(6) . ?
C451 C452 1.401(6) . ?
C452 C453 1.380(6) . ?
C452 H452 0.9500 . ?
C453 C454 1.395(6) . ?
C453 H453 0.9500 . ?
C454 C455 1.391(6) . ?
C455 C456 1.380(6) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C531 F51 1.328(5) . ?
C531 F52 1.335(5) . ?
C531 F53 1.345(5) . ?
C551 C552 1.401(6) . ?
C551 C556 1.402(6) . ?
C552 C553 1.385(6) . ?
C552 H552 0.9500 . ?
C553 C554 1.385(6) . ?
C553 H553 0.9500 . ?
C554 C555 1.381(7) . ?
C555 C556 1.381(6) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C631 F61 1.325(6) . ?
C631 F62 1.328(5) . ?
C631 F63 1.332(5) . ?
C651 C656 1.399(6) . ?
C651 C652 1.400(6) . ?
C652 C653 1.383(6) . ?
C652 H652 0.9500 . ?
C653 C654 1.396(6) . ?
C653 H653 0.9500 . ?
C654 C655 1.383(7) . ?
C655 C656 1.378(7) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
B2 N61 1.540(6) . ?
B2 N51 1.547(5) . ?
B2 N41 1.548(5) . ?
B2 H2 1.13(6) . ?
N41 N42 1.363(5) . ?
N51 N52 1.356(5) . ?
N61 N62 1.354(5) . ?

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
C1 Cu1 C2 37.7(4) . . ?
C1' Cu1 C2' 37.2(4) . . ?
C1 Cu1 N22 111.5(3) . . ?
C2 Cu1 N22 148.9(3) . . ?
C1' Cu1 N22 112.0(3) . . ?
C2' Cu1 N22 127.1(4) . . ?
C1 Cu1 N12 126.2(4) . . ?
C2 Cu1 N12 111.8(3) . . ?
C1' Cu1 N12 147.5(3) . . ?
C2' Cu1 N12 110.3(3) . . ?
N22 Cu1 N12 89.58(14) . . ?
C1 Cu1 N32 135.8(4) . . ?
C2 Cu1 N32 110.8(3) . . ?
C1' Cu1 N32 112.6(3) . . ?
C2' Cu1 N32 135.4(4) . . ?
N22 Cu1 N32 90.60(13) . . ?
N12 Cu1 N32 90.17(13) . . ?
C2 C1 Cu1 71.8(5) . . ?
C2 C1 H1A 125(4) . . ?
Cu1 C1 H1A 98.7(18) . . ?
C2 C1 H1B 119(4) . . ?
Cu1 C1 H1B 100.5(18) . . ?
H1A C1 H1B 116(4) . . ?
C1 C2 Cu1 70.5(5) . . ?
C1 C2 H2A 123(4) . . ?
Cu1 C2 H2A 99.1(18) . . ?
C1 C2 H2B 126(4) . . ?
Cu1 C2 H2B 103.0(17) . . ?
H2A C2 H2B 110(4) . . ?
C2' C1' Cu1 71.9(5) . . ?
C2' C1' H1C 119(4) . . ?
Cu1 C1' H1C 97.2(18) . . ?
C2' C1' H1D 129(4) . . ?
Cu1 C1' H1D 102.7(17) . . ?
H1C C1' H1D 112(4) . . ?
C1' C2' Cu1 70.9(5) . . ?
C1' C2' H2C 127(4) . . ?
Cu1 C2' H2C 100.0(18) . . ?
C1' C2' H2D 115(4) . . ?
Cu1 C2' H2D 99.7(19) . . ?
H2C C2' H2D 118(4) . . ?
N12 C13 C14 111.6(4) . . ?
N12 C13 C131 122.2(4) . . ?
C14 C13 C131 126.2(4) . . ?
C15 C14 C13 104.2(4) . . ?
C15 C14 H14 127.9 . . ?
C13 C14 H14 127.9 . . ?
N11 C15 C14 107.9(4) . . ?
N11 C15 C151 124.4(4) . . ?
C14 C15 C151 127.6(4) . . ?
N22 C23 C24 111.6(4) . . ?
N22 C23 C231 122.1(4) . . ?
C24 C23 C231 126.3(4) . . ?
C25 C24 C23 104.2(4) . . ?
C25 C24 H24 127.9 . . ?
C23 C24 H24 127.9 . . ?
N21 C25 C24 107.9(4) . . ?
N21 C25 C251 123.0(4) . . ?
C24 C25 C251 129.1(4) . . ?
N32 C33 C34 111.8(4) . . ?
N32 C33 C331 121.6(4) . . ?
C34 C33 C331 126.5(4) . . ?
C35 C34 C33 104.7(4) . . ?
C35 C34 H34 127.7 . . ?
C33 C34 H34 127.7 . . ?
N31 C35 C34 108.0(4) . . ?
N31 C35 C351 123.4(4) . . ?
C34 C35 C351 128.5(4) . . ?
F12 C131 F11 107.4(3) . . ?
F12 C131 F13 105.4(4) . . ?
F11 C131 F13 106.8(3) . . ?
F12 C131 C13 113.8(3) . . ?
F11 C131 C13 110.7(4) . . ?
F13 C131 C13 112.3(3) . . ?
C152 C151 C156 118.9(4) . . ?
C152 C151 C15 123.0(4) . . ?
C156 C151 C15 118.0(4) . . ?
C151 C152 C153 120.6(4) . . ?
C151 C152 H152 119.7 . . ?
C153 C152 H152 119.7 . . ?
C154 C153 C152 119.0(4) . . ?
C154 C153 H153 120.5 . . ?
C152 C153 H153 120.5 . . ?
C155 C154 C153 121.8(4) . . ?
C155 C154 Cl1 119.2(3) . . ?
C153 C154 Cl1 119.0(3) . . ?
C154 C155 C156 118.7(4) . . ?
C154 C155 H155 120.7 . . ?
C156 C155 H155 120.7 . . ?
C155 C156 C151 121.0(4) . . ?
C155 C156 H156 119.5 . . ?
C151 C156 H156 119.5 . . ?
F23 C231 F21 107.4(3) . . ?
F23 C231 F22 105.4(4) . . ?
F21 C231 F22 106.4(4) . . ?
F23 C231 C23 113.7(4) . . ?
F21 C231 C23 111.2(4) . . ?
F22 C231 C23 112.3(3) . . ?
C252 C251 C256 118.4(4) . . ?
C252 C251 C25 121.5(4) . . ?
C256 C251 C25 120.1(4) . . ?
C253 C252 C251 120.8(4) . . ?
C253 C252 H252 119.6 . . ?
C251 C252 H252 119.6 . . ?
C252 C253 C254 119.1(4) . . ?
C252 C253 H253 120.4 . . ?
C254 C253 H253 120.4 . . ?
C255 C254 C253 122.0(4) . . ?
C255 C254 Cl2 119.6(4) . . ?
C253 C254 Cl2 118.4(4) . . ?
C254 C255 C256 118.9(4) . . ?
C254 C255 H255 120.5 . . ?
C256 C255 H255 120.5 . . ?
C255 C256 C251 120.6(4) . . ?
C255 C256 H256 119.7 . . ?
C251 C256 H256 119.7 . . ?
F31 C331 F32 107.2(4) . . ?
F31 C331 F33 107.0(4) . . ?
F32 C331 F33 105.7(5) . . ?
F31 C331 C33 112.1(4) . . ?
F32 C331 C33 112.4(4) . . ?
F33 C331 C33 112.1(4) . . ?
C356 C351 C352 118.8(4) . . ?
C356 C351 C35 120.1(4) . . ?
C352 C351 C35 121.0(4) . . ?
C353 C352 C351 120.6(4) . . ?
C353 C352 H352 119.7 . . ?
C351 C352 H352 119.7 . . ?
C352 C353 C354 119.4(4) . . ?
C352 C353 H353 120.3 . . ?
C354 C353 H353 120.3 . . ?
C353 C354 C355 121.8(4) . . ?
C353 C354 Cl3 119.1(4) . . ?
C355 C354 Cl3 119.1(4) . . ?
C354 C355 C356 118.1(4) . . ?
C354 C355 H355 120.9 . . ?
C356 C355 H355 120.9 . . ?
C351 C356 C355 121.2(4) . . ?
C351 C356 H356 119.4 . . ?
C355 C356 H356 119.4 . . ?
N31 B1 N11 109.1(3) . . ?
N31 B1 N21 110.2(3) . . ?
N11 B1 N21 107.9(4) . . ?
N31 B1 H1 110(3) . . ?
N11 B1 H1 110(2) . . ?
N21 B1 H1 110(2) . . ?
N12 N11 C15 110.2(3) . . ?
N12 N11 B1 120.5(3) . . ?
C15 N11 B1 129.2(4) . . ?
C13 N12 N11 106.1(3) . . ?
C13 N12 Cu1 139.2(3) . . ?
N11 N12 Cu1 114.7(2) . . ?
N22 N21 C25 110.2(3) . . ?
N22 N21 B1 121.2(3) . . ?
C25 N21 B1 127.8(4) . . ?
C23 N22 N21 106.2(3) . . ?
C23 N22 Cu1 138.6(3) . . ?
N21 N22 Cu1 114.5(2) . . ?
C35 N31 N32 110.0(3) . . ?
C35 N31 B1 129.2(4) . . ?
N32 N31 B1 120.7(4) . . ?
C33 N32 N31 105.5(4) . . ?
C33 N32 Cu1 140.9(3) . . ?
N31 N32 Cu1 113.6(3) . . ?
C4 Cu2 C3 38.4(2) . . ?
C4 Cu2 N42 113.20(19) . . ?
C3 Cu2 N42 150.66(18) . . ?
C4 Cu2 N52 144.5(2) . . ?
C3 Cu2 N52 111.44(18) . . ?
N42 Cu2 N52 91.00(14) . . ?
C4 Cu2 N62 115.7(2) . . ?
C3 Cu2 N62 109.26(18) . . ?
N42 Cu2 N62 88.99(13) . . ?
N52 Cu2 N62 89.06(13) . . ?
C4 C3 Cu2 70.6(3) . . ?
C4 C3 H3A 123(3) . . ?
Cu2 C3 H3A 103(3) . . ?
C4 C3 H3B 121(3) . . ?
Cu2 C3 H3B 105(3) . . ?
H3A C3 H3B 116(4) . . ?
C3 C4 Cu2 71.0(3) . . ?
C3 C4 H4A 123(4) . . ?
Cu2 C4 H4A 101(4) . . ?
C3 C4 H4B 120(3) . . ?
Cu2 C4 H4B 106(4) . . ?
H4A C4 H4B 117(4) . . ?
N42 C43 C44 112.2(4) . . ?
N42 C43 C431 121.0(4) . . ?
C44 C43 C431 126.8(4) . . ?
C45 C44 C43 104.5(3) . . ?
C45 C44 H44 127.7 . . ?
C43 C44 H44 127.7 . . ?
N41 C45 C44 108.1(4) . . ?
N41 C45 C451 123.2(4) . . ?
C44 C45 C451 128.7(4) . . ?
N52 C53 C54 111.8(3) . . ?
N52 C53 C531 121.3(4) . . ?
C54 C53 C531 126.9(4) . . ?
C53 C54 C55 104.9(3) . . ?
C53 C54 H54 127.5 . . ?
C55 C54 H54 127.6 . . ?
N51 C55 C54 107.1(4) . . ?
N51 C55 C551 123.0(4) . . ?
C54 C55 C551 129.9(4) . . ?
N62 C63 C64 112.3(4) . . ?
N62 C63 C631 120.5(4) . . ?
C64 C63 C631 127.2(4) . . ?
C65 C64 C63 104.5(4) . . ?
C65 C64 H64 127.7 . . ?
C63 C64 H64 127.7 . . ?
N61 C65 C64 106.7(4) . . ?
N61 C65 C651 124.6(4) . . ?
C64 C65 C651 128.7(4) . . ?
F41 C431 F42 106.9(3) . . ?
F41 C431 F43 106.6(3) . . ?
F42 C431 F43 105.7(3) . . ?
F41 C431 C43 110.6(4) . . ?
F42 C431 C43 113.2(3) . . ?
F43 C431 C43 113.4(3) . . ?
C456 C451 C452 118.7(4) . . ?
C456 C451 C45 118.5(4) . . ?
C452 C451 C45 122.9(4) . . ?
C453 C452 C451 121.0(4) . . ?
C453 C452 H452 119.5 . . ?
C451 C452 H452 119.5 . . ?
C452 C453 C454 119.4(4) . . ?
C452 C453 H453 120.3 . . ?
C454 C453 H453 120.3 . . ?
C455 C454 C453 120.4(4) . . ?
C455 C454 Cl4 120.3(3) . . ?
C453 C454 Cl4 119.3(3) . . ?
C456 C455 C454 119.8(4) . . ?
C456 C455 H455 120.1 . . ?
C454 C455 H455 120.1 . . ?
C455 C456 C451 120.8(4) . . ?
C455 C456 H456 119.6 . . ?
C451 C456 H456 119.6 . . ?
F51 C531 F52 107.4(3) . . ?
F51 C531 F53 107.0(3) . . ?
F52 C531 F53 105.9(4) . . ?
F51 C531 C53 110.5(4) . . ?
F52 C531 C53 112.6(3) . . ?
F53 C531 C53 113.0(3) . . ?
C552 C551 C556 118.5(4) . . ?
C552 C551 C55 120.7(4) . . ?
C556 C551 C55 120.8(4) . . ?
C553 C552 C551 120.9(4) . . ?
C553 C552 H552 119.6 . . ?
C551 C552 H552 119.6 . . ?
C552 C553 C554 119.3(4) . . ?
C552 C553 H553 120.4 . . ?
C554 C553 H553 120.4 . . ?
C555 C554 C553 121.0(4) . . ?
C555 C554 Cl5 120.3(3) . . ?
C553 C554 Cl5 118.7(4) . . ?
C556 C555 C554 119.8(4) . . ?
C556 C555 H555 120.1 . . ?
C554 C555 H555 120.1 . . ?
C555 C556 C551 120.6(4) . . ?
C555 C556 H556 119.7 . . ?
C551 C556 H556 119.7 . . ?
F61 C631 F62 107.4(4) . . ?
F61 C631 F63 106.4(4) . . ?
F62 C631 F63 105.8(4) . . ?
F61 C631 C63 110.6(4) . . ?
F62 C631 C63 112.8(3) . . ?
F63 C631 C63 113.3(3) . . ?
C656 C651 C652 118.3(4) . . ?
C656 C651 C65 119.6(4) . . ?
C652 C651 C65 122.0(4) . . ?
C653 C652 C651 121.4(4) . . ?
C653 C652 H652 119.3 . . ?
C651 C652 H652 119.3 . . ?
C652 C653 C654 118.9(4) . . ?
C652 C653 H653 120.5 . . ?
C654 C653 H653 120.5 . . ?
C655 C654 C653 120.3(4) . . ?
C655 C654 Cl6 120.4(4) . . ?
C653 C654 Cl6 119.3(4) . . ?
C656 C655 C654 120.4(4) . . ?
C656 C655 H655 119.8 . . ?
C654 C655 H655 119.8 . . ?
C655 C656 C651 120.6(4) . . ?
C655 C656 H656 119.7 . . ?
C651 C656 H656 119.7 . . ?
N61 B2 N51 110.5(3) . . ?
N61 B2 N41 110.3(3) . . ?
N51 B2 N41 109.2(4) . . ?
N61 B2 H2 110(3) . . ?
N51 B2 H2 107(2) . . ?
N41 B2 H2 110(2) . . ?
C45 N41 N42 110.0(3) . . ?
C45 N41 B2 130.2(4) . . ?
N42 N41 B2 119.7(3) . . ?
C43 N42 N41 105.2(3) . . ?
C43 N42 Cu2 139.1(3) . . ?
N41 N42 Cu2 115.5(2) . . ?
N52 N51 C55 110.6(3) . . ?
N52 N51 B2 119.6(3) . . ?
C55 N51 B2 129.2(4) . . ?
C53 N52 N51 105.6(3) . . ?
C53 N52 Cu2 138.7(3) . . ?
N51 N52 Cu2 115.5(2) . . ?
N62 N61 C65 111.3(4) . . ?
N62 N61 B2 119.5(3) . . ?
C65 N61 B2 129.1(4) . . ?
C63 N62 N61 105.2(4) . . ?
C63 N62 Cu2 142.0(3) . . ?
N61 N62 Cu2 112.8(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
N12 C13 C14 C15 0.9(5) . . . . ?
C131 C13 C14 C15 -177.4(4) . . . . ?
C13 C14 C15 N11 -0.9(4) . . . . ?
C13 C14 C15 C151 -176.8(4) . . . . ?
N22 C23 C24 C25 0.5(5) . . . . ?
C231 C23 C24 C25 -179.2(4) . . . . ?
C23 C24 C25 N21 -0.6(4) . . . . ?
C23 C24 C25 C251 177.1(4) . . . . ?
N32 C33 C34 C35 0.9(5) . . . . ?
C331 C33 C34 C35 -177.3(4) . . . . ?
C33 C34 C35 N31 -0.8(4) . . . . ?
C33 C34 C35 C351 176.2(4) . . . . ?
N12 C13 C131 F12 -46.7(5) . . . . ?
C14 C13 C131 F12 131.4(4) . . . . ?
N12 C13 C131 F11 -167.8(4) . . . . ?
C14 C13 C131 F11 10.4(6) . . . . ?
N12 C13 C131 F13 72.9(5) . . . . ?
C14 C13 C131 F13 -108.9(5) . . . . ?
N11 C15 C151 C152 52.4(6) . . . . ?
C14 C15 C151 C152 -132.3(4) . . . . ?
N11 C15 C151 C156 -128.8(4) . . . . ?
C14 C15 C151 C156 46.4(6) . . . . ?
C156 C151 C152 C153 1.3(6) . . . . ?
C15 C151 C152 C153 -179.9(4) . . . . ?
C151 C152 C153 C154 -1.2(6) . . . . ?
C152 C153 C154 C155 0.6(7) . . . . ?
C152 C153 C154 Cl1 179.5(3) . . . . ?
C153 C154 C155 C156 -0.2(7) . . . . ?
Cl1 C154 C155 C156 -179.1(3) . . . . ?
C154 C155 C156 C151 0.4(6) . . . . ?
C152 C151 C156 C155 -1.0(6) . . . . ?
C15 C151 C156 C155 -179.8(4) . . . . ?
N22 C23 C231 F23 54.3(5) . . . . ?
C24 C23 C231 F23 -125.9(4) . . . . ?
N22 C23 C231 F21 175.7(4) . . . . ?
C24 C23 C231 F21 -4.6(6) . . . . ?
N22 C23 C231 F22 -65.2(5) . . . . ?
C24 C23 C231 F22 114.5(5) . . . . ?
N21 C25 C251 C252 50.3(6) . . . . ?
C24 C25 C251 C252 -127.0(5) . . . . ?
N21 C25 C251 C256 -129.9(4) . . . . ?
C24 C25 C251 C256 52.7(6) . . . . ?
C256 C251 C252 C253 2.3(6) . . . . ?
C25 C251 C252 C253 -178.0(4) . . . . ?
C251 C252 C253 C254 -0.7(7) . . . . ?
C252 C253 C254 C255 -1.0(7) . . . . ?
C252 C253 C254 Cl2 178.8(3) . . . . ?
C253 C254 C255 C256 1.2(7) . . . . ?
Cl2 C254 C255 C256 -178.7(3) . . . . ?
C254 C255 C256 C251 0.4(6) . . . . ?
C252 C251 C256 C255 -2.1(6) . . . . ?
C25 C251 C256 C255 178.1(4) . . . . ?
N32 C33 C331 F31 178.7(4) . . . . ?
C34 C33 C331 F31 -3.2(6) . . . . ?
N32 C33 C331 F32 -60.5(5) . . . . ?
C34 C33 C331 F32 117.6(5) . . . . ?
N32 C33 C331 F33 58.4(5) . . . . ?
C34 C33 C331 F33 -123.5(5) . . . . ?
N31 C35 C351 C356 -128.3(4) . . . . ?
C34 C35 C351 C356 55.0(6) . . . . ?
N31 C35 C351 C352 54.7(6) . . . . ?
C34 C35 C351 C352 -121.9(5) . . . . ?
C356 C351 C352 C353 2.6(6) . . . . ?
C35 C351 C352 C353 179.6(4) . . . . ?
C351 C352 C353 C354 -1.3(6) . . . . ?
C352 C353 C354 C355 -0.9(7) . . . . ?
C352 C353 C354 Cl3 178.9(3) . . . . ?
C353 C354 C355 C356 1.8(7) . . . . ?
Cl3 C354 C355 C356 -178.0(4) . . . . ?
C352 C351 C356 C355 -1.7(6) . . . . ?
C35 C351 C356 C355 -178.7(4) . . . . ?
C354 C355 C356 C351 -0.5(7) . . . . ?
C14 C15 N11 N12 0.7(4) . . . . ?
C151 C15 N11 N12 176.7(3) . . . . ?
C14 C15 N11 B1 -176.4(4) . . . . ?
C151 C15 N11 B1 -0.3(6) . . . . ?
N31 B1 N11 N12 -60.0(4) . . . . ?
N21 B1 N11 N12 59.7(5) . . . . ?
N31 B1 N11 C15 116.8(4) . . . . ?
N21 B1 N11 C15 -123.5(4) . . . . ?
C14 C13 N12 N11 -0.5(4) . . . . ?
C131 C13 N12 N11 177.9(3) . . . . ?
C14 C13 N12 Cu1 177.3(3) . . . . ?
C131 C13 N12 Cu1 -4.3(6) . . . . ?
C15 N11 N12 C13 -0.1(4) . . . . ?
B1 N11 N12 C13 177.3(3) . . . . ?
C15 N11 N12 Cu1 -178.5(2) . . . . ?
B1 N11 N12 Cu1 -1.2(4) . . . . ?
C24 C25 N21 N22 0.4(4) . . . . ?
C251 C25 N21 N22 -177.4(4) . . . . ?
C24 C25 N21 B1 -168.6(4) . . . . ?
C251 C25 N21 B1 13.6(6) . . . . ?
N31 B1 N21 N22 61.2(5) . . . . ?
N11 B1 N21 N22 -57.8(5) . . . . ?
N31 B1 N21 C25 -130.9(4) . . . . ?
N11 B1 N21 C25 110.2(4) . . . . ?
C24 C23 N22 N21 -0.3(4) . . . . ?
C231 C23 N22 N21 179.5(3) . . . . ?
C24 C23 N22 Cu1 169.2(3) . . . . ?
C231 C23 N22 Cu1 -11.0(6) . . . . ?
C25 N21 N22 C23 -0.1(4) . . . . ?
B1 N21 N22 C23 169.8(3) . . . . ?
C25 N21 N22 Cu1 -172.5(2) . . . . ?
B1 N21 N22 Cu1 -2.6(4) . . . . ?
C34 C35 N31 N32 0.4(4) . . . . ?
C351 C35 N31 N32 -176.8(3) . . . . ?
C34 C35 N31 B1 -175.8(3) . . . . ?
C351 C35 N31 B1 7.0(6) . . . . ?
N11 B1 N31 C35 -121.6(4) . . . . ?
N21 B1 N31 C35 120.2(4) . . . . ?
N11 B1 N31 N32 62.5(4) . . . . ?
N21 B1 N31 N32 -55.7(4) . . . . ?
C34 C33 N32 N31 -0.7(4) . . . . ?
C331 C33 N32 N31 177.6(3) . . . . ?
C34 C33 N32 Cu1 179.9(3) . . . . ?
C331 C33 N32 Cu1 -1.7(6) . . . . ?
C35 N31 N32 C33 0.1(4) . . . . ?
B1 N31 N32 C33 176.7(3) . . . . ?
C35 N31 N32 Cu1 179.7(2) . . . . ?
B1 N31 N32 Cu1 -3.7(4) . . . . ?
N42 C43 C44 C45 0.5(4) . . . . ?
C431 C43 C44 C45 -179.1(4) . . . . ?
C43 C44 C45 N41 0.2(4) . . . . ?
C43 C44 C45 C451 -178.0(4) . . . . ?
N52 C53 C54 C55 -0.9(4) . . . . ?
C531 C53 C54 C55 -178.2(4) . . . . ?
C53 C54 C55 N51 -0.1(4) . . . . ?
C53 C54 C55 C551 178.1(4) . . . . ?
N62 C63 C64 C65 0.6(4) . . . . ?
C631 C63 C64 C65 -178.9(4) . . . . ?
C63 C64 C65 N61 -0.9(4) . . . . ?
C63 C64 C65 C651 179.6(4) . . . . ?
N42 C43 C431 F41 -176.6(4) . . . . ?
C44 C43 C431 F41 2.9(6) . . . . ?
N42 C43 C431 F42 -56.7(5) . . . . ?
C44 C43 C431 F42 122.8(4) . . . . ?
N42 C43 C431 F43 63.8(5) . . . . ?
C44 C43 C431 F43 -116.7(5) . . . . ?
N41 C45 C451 C456 -128.0(4) . . . . ?
C44 C45 C451 C456 50.0(6) . . . . ?
N41 C45 C451 C452 50.6(6) . . . . ?
C44 C45 C451 C452 -131.4(5) . . . . ?
C456 C451 C452 C453 1.0(6) . . . . ?
C45 C451 C452 C453 -177.6(4) . . . . ?
C451 C452 C453 C454 -1.3(6) . . . . ?
C452 C453 C454 C455 1.1(6) . . . . ?
C452 C453 C454 Cl4 -180.0(3) . . . . ?
C453 C454 C455 C456 -0.6(7) . . . . ?
Cl4 C454 C455 C456 -179.6(3) . . . . ?
C454 C455 C456 C451 0.3(6) . . . . ?
C452 C451 C456 C455 -0.5(6) . . . . ?
C45 C451 C456 C455 178.1(4) . . . . ?
N52 C53 C531 F51 168.8(3) . . . . ?
C54 C53 C531 F51 -14.0(6) . . . . ?
N52 C53 C531 F52 -71.1(5) . . . . ?
C54 C53 C531 F52 106.0(5) . . . . ?
N52 C53 C531 F53 48.9(5) . . . . ?
C54 C53 C531 F53 -133.9(4) . . . . ?
N51 C55 C551 C552 51.3(6) . . . . ?
C54 C55 C551 C552 -126.6(5) . . . . ?
N51 C55 C551 C556 -128.4(4) . . . . ?
C54 C55 C551 C556 53.7(6) . . . . ?
C556 C551 C552 C553 1.6(6) . . . . ?
C55 C551 C552 C553 -178.2(4) . . . . ?
C551 C552 C553 C554 -0.6(6) . . . . ?
C552 C553 C554 C555 -0.5(7) . . . . ?
C552 C553 C554 Cl5 178.6(3) . . . . ?
C553 C554 C555 C556 0.7(7) . . . . ?
Cl5 C554 C555 C556 -178.4(3) . . . . ?
C554 C555 C556 C551 0.3(7) . . . . ?
C552 C551 C556 C555 -1.4(6) . . . . ?
C55 C551 C556 C555 178.3(4) . . . . ?
N62 C63 C631 F61 -177.1(3) . . . . ?
C64 C63 C631 F61 2.3(5) . . . . ?
N62 C63 C631 F62 -56.7(5) . . . . ?
C64 C63 C631 F62 122.7(4) . . . . ?
N62 C63 C631 F63 63.4(5) . . . . ?
C64 C63 C631 F63 -117.1(5) . . . . ?
N61 C65 C651 C656 -130.0(4) . . . . ?
C64 C65 C651 C656 49.4(6) . . . . ?
N61 C65 C651 C652 52.6(6) . . . . ?
C64 C65 C651 C652 -128.0(5) . . . . ?
C656 C651 C652 C653 3.3(6) . . . . ?
C65 C651 C652 C653 -179.3(4) . . . . ?
C651 C652 C653 C654 -1.8(7) . . . . ?
C652 C653 C654 C655 -0.8(7) . . . . ?
C652 C653 C654 Cl6 178.2(4) . . . . ?
C653 C654 C655 C656 2.1(7) . . . . ?
Cl6 C654 C655 C656 -177.0(3) . . . . ?
C654 C655 C656 C651 -0.6(7) . . . . ?
C652 C651 C656 C655 -2.0(6) . . . . ?
C65 C651 C656 C655 -179.5(4) . . . . ?
C44 C45 N41 N42 -0.8(4) . . . . ?
C451 C45 N41 N42 177.6(3) . . . . ?
C44 C45 N41 B2 -176.0(4) . . . . ?
C451 C45 N41 B2 2.3(6) . . . . ?
N61 B2 N41 C45 116.6(4) . . . . ?
N51 B2 N41 C45 -121.8(4) . . . . ?
N61 B2 N41 N42 -58.2(4) . . . . ?
N51 B2 N41 N42 63.3(4) . . . . ?
C44 C43 N42 N41 -0.9(4) . . . . ?
C431 C43 N42 N41 178.7(3) . . . . ?
C44 C43 N42 Cu2 -175.7(3) . . . . ?
C431 C43 N42 Cu2 3.9(6) . . . . ?
C45 N41 N42 C43 1.0(4) . . . . ?
B2 N41 N42 C43 176.8(3) . . . . ?
C45 N41 N42 Cu2 177.2(2) . . . . ?
B2 N41 N42 Cu2 -7.0(4) . . . . ?
C54 C55 N51 N52 1.1(4) . . . . ?
C551 C55 N51 N52 -177.3(3) . . . . ?
C54 C55 N51 B2 -169.6(4) . . . . ?
C551 C55 N51 B2 12.0(6) . . . . ?
N61 B2 N51 N52 66.3(4) . . . . ?
N41 B2 N51 N52 -55.2(5) . . . . ?
N61 B2 N51 C55 -123.7(4) . . . . ?
N41 B2 N51 C55 114.8(4) . . . . ?
C54 C53 N52 N51 1.5(4) . . . . ?
C531 C53 N52 N51 179.0(3) . . . . ?
C54 C53 N52 Cu2 175.1(3) . . . . ?
C531 C53 N52 Cu2 -7.3(6) . . . . ?
C55 N51 N52 C53 -1.6(4) . . . . ?
B2 N51 N52 C53 170.2(3) . . . . ?
C55 N51 N52 Cu2 -176.9(2) . . . . ?
B2 N51 N52 Cu2 -5.2(4) . . . . ?
C64 C65 N61 N62 0.9(4) . . . . ?
C651 C65 N61 N62 -179.5(4) . . . . ?
C64 C65 N61 B2 -174.7(3) . . . . ?
C651 C65 N61 B2 4.8(6) . . . . ?
N51 B2 N61 N62 -56.9(4) . . . . ?
N41 B2 N61 N62 63.9(4) . . . . ?
N51 B2 N61 C65 118.4(4) . . . . ?
N41 B2 N61 C65 -120.7(4) . . . . ?
C64 C63 N62 N61 0.0(4) . . . . ?
C631 C63 N62 N61 179.5(3) . . . . ?
C64 C63 N62 Cu2 -178.6(3) . . . . ?
C631 C63 N62 Cu2 1.0(6) . . . . ?
C65 N61 N62 C63 -0.6(4) . . . . ?
B2 N61 N62 C63 175.6(3) . . . . ?
C65 N61 N62 Cu2 178.5(2) . . . . ?
B2 N61 N62 Cu2 -5.4(4) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1430364'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 B Cu F12 N6'
_chemical_formula_sum            'C32 H20 B Cu F12 N6'
_chemical_formula_weight         790.89

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   10.98962(10)
_cell_length_b                   13.10766(10)
_cell_length_c                   21.50728(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.0237(7)
_cell_angle_gamma                90
_cell_volume                     3097.59(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15919
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      72.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21696
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.949
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6055
_reflns_number_gt                5644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0387P)²+1.9992P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6055
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65786(2) 0.19666(2) 0.38428(2) 0.02229(8) Uani 1 1 d . . . . .
C1 C 0.59022(18) 0.23712(15) 0.29870(8) 0.0297(4) Uani 1 1 d . . . . .
H1A H 0.508(2) 0.2517(16) 0.3073(9) 0.031(5) Uiso 1 1 d . . . . .
H1B H 0.638(2) 0.2925(16) 0.2844(10) 0.032(5) Uiso 1 1 d . . . . .
C2 C 0.62918(17) 0.13955(14) 0.29674(8) 0.0280(4) Uani 1 1 d . . . . .
H2A H 0.573(2) 0.0837(17) 0.3016(10) 0.035(6) Uiso 1 1 d . . . . .
H2B H 0.707(2) 0.1229(18) 0.2825(11) 0.045(6) Uiso 1 1 d . . . . .
C13 C 0.51385(14) 0.34325(12) 0.47040(7) 0.0207(3) Uani 1 1 d . . . . .
C14 C 0.52045(15) 0.37613(12) 0.53180(7) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.4615 0.4141 0.5538 0.027 Uiso 1 1 calc R U . . .
C15 C 0.63200(14) 0.34116(11) 0.55370(7) 0.0197(3) Uani 1 1 d . . . . .
C23 C 0.67450(15) -0.01538(12) 0.45208(7) 0.0236(3) Uani 1 1 d . . . . .
C24 C 0.72894(16) -0.05434(13) 0.50560(7) 0.0254(3) Uani 1 1 d . . . . .
H24 H 0.7271 -0.1227 0.5202 0.031 Uiso 1 1 calc R U . . .
C25 C 0.78661(14) 0.02836(12) 0.53305(7) 0.0207(3) Uani 1 1 d . . . . .
C33 C 0.93671(15) 0.31130(12) 0.36533(7) 0.0211(3) Uani 1 1 d . . . . .
C34 C 1.03189(15) 0.34333(12) 0.40412(7) 0.0223(3) Uani 1 1 d . . . . .
H34 H 1.1032 0.3794 0.3929 0.027 Uiso 1 1 calc R U . . .
C35 C 0.99942(14) 0.31097(11) 0.46273(7) 0.0197(3) Uani 1 1 d . . . . .
C131 C 0.41345(15) 0.35913(13) 0.42352(8) 0.0249(3) Uani 1 1 d . . . . .
C151 C 0.68727(14) 0.35466(11) 0.61647(7) 0.0201(3) Uani 1 1 d . . . . .
C152 C 0.80715(15) 0.38827(12) 0.62493(8) 0.0229(3) Uani 1 1 d . . . . .
H152 H 0.8555 0.4017 0.5897 0.028 Uiso 1 1 calc R U . . .
C153 C 0.85622(15) 0.40226(13) 0.68415(8) 0.0263(3) Uani 1 1 d . . . . .
H153 H 0.9378 0.4247 0.6900 0.032 Uiso 1 1 calc R U . . .
C154 C 0.78380(16) 0.38280(13) 0.73414(8) 0.0281(4) Uani 1 1 d . . . . .
C155 C 0.66509(17) 0.35032(14) 0.72800(8) 0.0293(4) Uani 1 1 d . . . . .
H155 H 0.6174 0.3376 0.7636 0.035 Uiso 1 1 calc R U . . .
C156 C 0.61649(16) 0.33654(13) 0.66832(8) 0.0250(3) Uani 1 1 d . . . . .
H156 H 0.5346 0.3146 0.6630 0.030 Uiso 1 1 calc R U . . .
C231 C 0.59577(17) -0.07080(13) 0.40592(8) 0.0306(4) Uani 1 1 d . . . . .
C251 C 0.86120(14) 0.03113(12) 0.59091(7) 0.0206(3) Uani 1 1 d . . . . .
C252 C 0.82541(15) 0.08706(12) 0.64283(7) 0.0243(3) Uani 1 1 d . . . . .
H252 H 0.7518 0.1251 0.6412 0.029 Uiso 1 1 calc R U . . .
C253 C 0.89689(17) 0.08735(13) 0.69666(8) 0.0279(4) Uani 1 1 d . . . . .
H253 H 0.8733 0.1253 0.7321 0.033 Uiso 1 1 calc R U . . .
C254 C 1.00290(16) 0.03137(13) 0.69746(8) 0.0275(4) Uani 1 1 d . . . . .
C255 C 1.04074(16) -0.02493(13) 0.64759(8) 0.0282(4) Uani 1 1 d . . . . .
H255 H 1.1144 -0.0627 0.6497 0.034 Uiso 1 1 calc R U . . .
C256 C 0.96851(16) -0.02516(12) 0.59399(8) 0.0253(3) Uani 1 1 d . . . . .
H256 H 0.9926 -0.0641 0.5591 0.030 Uiso 1 1 calc R U . . .
C331 C 0.92138(16) 0.33248(13) 0.29744(7) 0.0256(3) Uani 1 1 d . . . . .
C351 C 1.06876(14) 0.32856(12) 0.52135(7) 0.0205(3) Uani 1 1 d . . . . .
C352 C 1.08959(15) 0.25276(13) 0.56607(8) 0.0242(3) Uani 1 1 d . . . . .
H352 H 1.0541 0.1872 0.5608 0.029 Uiso 1 1 calc R U . . .
C353 C 1.16218(16) 0.27306(14) 0.61826(8) 0.0282(4) Uani 1 1 d . . . . .
H353 H 1.1757 0.2222 0.6491 0.034 Uiso 1 1 calc R U . . .
C354 C 1.21392(15) 0.36801(14) 0.62439(7) 0.0266(4) Uani 1 1 d . . . . .
C355 C 1.19477(15) 0.44541(14) 0.58234(8) 0.0261(3) Uani 1 1 d . . . . .
H355 H 1.2305 0.5107 0.5884 0.031 Uiso 1 1 calc R U . . .
C356 C 1.12113(14) 0.42470(12) 0.53052(7) 0.0226(3) Uani 1 1 d . . . . .
H356 H 1.1062 0.4770 0.5008 0.027 Uiso 1 1 calc R U . . .
B1 B 0.80340(16) 0.22392(13) 0.50773(8) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.8473(16) 0.2294(14) 0.5532(8) 0.019(4) Uiso 1 1 d . . . . .
N11 N 0.68624(12) 0.29017(10) 0.50657(6) 0.0190(3) Uani 1 1 d . . . . .
N12 N 0.61259(12) 0.29141(10) 0.45459(6) 0.0207(3) Uani 1 1 d . . . . .
N21 N 0.76630(12) 0.11120(10) 0.49617(6) 0.0189(3) Uani 1 1 d . . . . .
N22 N 0.69713(12) 0.08429(10) 0.44545(6) 0.0208(3) Uani 1 1 d . . . . .
N31 N 0.89022(12) 0.26202(10) 0.45702(6) 0.0187(3) Uani 1 1 d . . . . .
N32 N 0.85062(12) 0.26222(10) 0.39634(6) 0.0200(3) Uani 1 1 d . . . . .
F11 F 0.32332(9) 0.41305(8) 0.44806(5) 0.0328(2) Uani 1 1 d . . . . .
F12 F 0.36555(10) 0.27133(8) 0.40273(5) 0.0350(2) Uani 1 1 d . . . . .
F13 F 0.45036(9) 0.41059(8) 0.37348(4) 0.0305(2) Uani 1 1 d . . . . .
F14 F 0.83067(10) 0.39644(10) 0.79251(5) 0.0405(3) Uani 1 1 d . . . . .
F21 F 0.57011(14) -0.16418(9) 0.42672(6) 0.0532(4) Uani 1 1 d . . . . .
F22 F 0.49062(10) -0.02272(9) 0.39407(5) 0.0408(3) Uani 1 1 d . . . . .
F23 F 0.64956(11) -0.08351(8) 0.35093(5) 0.0364(3) Uani 1 1 d . . . . .
F24 F 1.07253(11) 0.03024(9) 0.75012(5) 0.0398(3) Uani 1 1 d . . . . .
F31 F 1.02523(10) 0.36637(9) 0.27343(4) 0.0361(3) Uani 1 1 d . . . . .
F32 F 0.88789(10) 0.25000(8) 0.26480(4) 0.0328(2) Uani 1 1 d . . . . .
F33 F 0.83702(11) 0.40421(9) 0.28608(5) 0.0393(3) Uani 1 1 d . . . . .
F34 F 1.28997(10) 0.38642(9) 0.67353(5) 0.0369(3) Uani 1 1 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 N22 2.0164(13) . ?
Cu1 N12 2.0255(14) . ?
Cu1 C1 2.0428(16) . ?
Cu1 C2 2.0455(16) . ?
Cu1 N32 2.2964(13) . ?
C1 C2 1.350(3) . ?
C1 H1A 0.94(2) . ?
C1 H1B 0.95(2) . ?
C2 H2A 0.96(2) . ?
C2 H2B 0.94(2) . ?
C13 N12 1.330(2) . ?
C13 C14 1.390(2) . ?
C13 C131 1.496(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 N11 1.361(2) . ?
C15 C151 1.481(2) . ?
C23 N22 1.338(2) . ?
C23 C24 1.385(2) . ?
C23 C231 1.494(2) . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 N21 1.361(2) . ?
C25 C251 1.478(2) . ?
C33 N32 1.333(2) . ?
C33 C34 1.391(2) . ?
C33 C331 1.493(2) . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 N31 1.364(2) . ?
C35 C351 1.479(2) . ?
C131 F11 1.3334(19) . ?
C131 F12 1.339(2) . ?
C131 F13 1.3391(19) . ?
C151 C156 1.391(2) . ?
C151 C152 1.398(2) . ?
C152 C153 1.386(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.373(3) . ?
C153 H153 0.9500 . ?
C154 F14 1.3601(18) . ?
C154 C155 1.376(3) . ?
C155 C156 1.393(2) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F21 1.335(2) . ?
C231 F22 1.337(2) . ?
C231 F23 1.342(2) . ?
C251 C256 1.392(2) . ?
C251 C252 1.398(2) . ?
C252 C253 1.388(2) . ?
C252 H252 0.9500 . ?
C253 C254 1.377(3) . ?
C253 H253 0.9500 . ?
C254 F24 1.3554(18) . ?
C254 C255 1.373(3) . ?
C255 C256 1.388(2) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C331 F31 1.337(2) . ?
C331 F32 1.3371(19) . ?
C331 F33 1.340(2) . ?
C351 C356 1.398(2) . ?
C351 C352 1.399(2) . ?
C352 C353 1.391(2) . ?
C352 H352 0.9500 . ?
C353 C354 1.374(3) . ?
C353 H353 0.9500 . ?
C354 F34 1.3574(18) . ?
C354 C355 1.373(2) . ?
C355 C356 1.392(2) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
B1 N31 1.545(2) . ?
B1 N21 1.552(2) . ?
B1 N11 1.553(2) . ?
B1 H1 1.085(18) . ?
N11 N12 1.3685(17) . ?
N21 N22 1.3648(17) . ?
N31 N32 1.3682(17) . ?

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
N22 Cu1 N12 90.77(5) . . ?
N22 Cu1 C1 147.96(7) . . ?
N12 Cu1 C1 115.04(7) . . ?
N22 Cu1 C2 111.15(6) . . ?
N12 Cu1 C2 151.13(6) . . ?
C1 Cu1 C2 38.55(7) . . ?
N22 Cu1 N32 90.77(5) . . ?
N12 Cu1 N32 85.68(5) . . ?
C1 Cu1 N32 108.95(7) . . ?
C2 Cu1 N32 111.57(7) . . ?
C2 C1 Cu1 70.83(10) . . ?
C2 C1 H1A 120.2(13) . . ?
Cu1 C1 H1A 102.1(12) . . ?
C2 C1 H1B 122.6(13) . . ?
Cu1 C1 H1B 107.2(13) . . ?
H1A C1 H1B 116.3(18) . . ?
C1 C2 Cu1 70.62(10) . . ?
C1 C2 H2A 120.8(13) . . ?
Cu1 C2 H2A 105.4(12) . . ?
C1 C2 H2B 121.5(15) . . ?
Cu1 C2 H2B 105.1(14) . . ?
H2A C2 H2B 116(2) . . ?
N12 C13 C14 111.87(14) . . ?
N12 C13 C131 119.60(14) . . ?
C14 C13 C131 128.52(15) . . ?
C15 C14 C13 104.58(14) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N11 C15 C14 107.84(13) . . ?
N11 C15 C151 124.05(14) . . ?
C14 C15 C151 128.11(14) . . ?
N22 C23 C24 111.72(14) . . ?
N22 C23 C231 120.71(14) . . ?
C24 C23 C231 127.54(15) . . ?
C25 C24 C23 104.69(14) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N21 C25 C24 107.91(13) . . ?
N21 C25 C251 123.63(14) . . ?
C24 C25 C251 128.44(14) . . ?
N32 C33 C34 112.24(14) . . ?
N32 C33 C331 120.70(14) . . ?
C34 C33 C331 126.94(15) . . ?
C35 C34 C33 104.51(14) . . ?
C35 C34 H34 127.7 . . ?
C33 C34 H34 127.7 . . ?
N31 C35 C34 107.64(13) . . ?
N31 C35 C351 126.08(14) . . ?
C34 C35 C351 126.27(14) . . ?
F11 C131 F12 107.30(13) . . ?
F11 C131 F13 106.79(13) . . ?
F12 C131 F13 106.71(13) . . ?
F11 C131 C13 110.55(13) . . ?
F12 C131 C13 112.73(13) . . ?
F13 C131 C13 112.42(14) . . ?
C156 C151 C152 119.24(14) . . ?
C156 C151 C15 118.96(14) . . ?
C152 C151 C15 121.77(14) . . ?
C153 C152 C151 120.76(15) . . ?
C153 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C154 C153 C152 118.26(16) . . ?
C154 C153 H153 120.9 . . ?
C152 C153 H153 120.9 . . ?
F14 C154 C153 118.88(16) . . ?
F14 C154 C155 118.16(16) . . ?
C153 C154 C155 122.95(15) . . ?
C154 C155 C156 118.41(16) . . ?
C154 C155 H155 120.8 . . ?
C156 C155 H155 120.8 . . ?
C151 C156 C155 120.37(16) . . ?
C151 C156 H156 119.8 . . ?
C155 C156 H156 119.8 . . ?
F21 C231 F22 108.00(16) . . ?
F21 C231 F23 106.28(15) . . ?
F22 C231 F23 106.47(14) . . ?
F21 C231 C23 110.28(14) . . ?
F22 C231 C23 112.71(15) . . ?
F23 C231 C23 112.77(15) . . ?
C256 C251 C252 119.36(15) . . ?
C256 C251 C25 118.93(14) . . ?
C252 C251 C25 121.70(14) . . ?
C253 C252 C251 120.31(16) . . ?
C253 C252 H252 119.8 . . ?
C251 C252 H252 119.8 . . ?
C254 C253 C252 118.38(16) . . ?
C254 C253 H253 120.8 . . ?
C252 C253 H253 120.8 . . ?
F24 C254 C255 118.20(16) . . ?
F24 C254 C253 118.77(16) . . ?
C255 C254 C253 123.02(15) . . ?
C254 C255 C256 118.26(16) . . ?
C254 C255 H255 120.9 . . ?
C256 C255 H255 120.9 . . ?
C255 C256 C251 120.66(15) . . ?
C255 C256 H256 119.7 . . ?
C251 C256 H256 119.7 . . ?
F31 C331 F32 107.15(14) . . ?
F31 C331 F33 106.80(14) . . ?
F32 C331 F33 106.78(13) . . ?
F31 C331 C33 110.94(14) . . ?
F32 C331 C33 112.85(14) . . ?
F33 C331 C33 111.98(14) . . ?
C356 C351 C352 118.77(14) . . ?
C356 C351 C35 117.73(14) . . ?
C352 C351 C35 123.41(15) . . ?
C353 C352 C351 120.23(16) . . ?
C353 C352 H352 119.9 . . ?
C351 C352 H352 119.9 . . ?
C354 C353 C352 118.76(15) . . ?
C354 C353 H353 120.6 . . ?
C352 C353 H353 120.6 . . ?
F34 C354 C355 117.81(16) . . ?
F34 C354 C353 118.94(15) . . ?
C355 C354 C353 123.24(15) . . ?
C354 C355 C356 117.60(16) . . ?
C354 C355 H355 121.2 . . ?
C356 C355 H355 121.2 . . ?
C355 C356 C351 121.38(15) . . ?
C355 C356 H356 119.3 . . ?
C351 C356 H356 119.3 . . ?
N31 B1 N21 111.01(13) . . ?
N31 B1 N11 109.28(12) . . ?
N21 B1 N11 108.33(12) . . ?
N31 B1 H1 110.2(10) . . ?
N21 B1 H1 108.6(10) . . ?
N11 B1 H1 109.4(10) . . ?
C15 N11 N12 110.02(12) . . ?
C15 N11 B1 129.56(13) . . ?
N12 N11 B1 119.86(12) . . ?
C13 N12 N11 105.69(12) . . ?
C13 N12 Cu1 135.79(11) . . ?
N11 N12 Cu1 116.94(10) . . ?
C25 N21 N22 110.05(12) . . ?
C25 N21 B1 128.80(12) . . ?
N22 N21 B1 121.01(12) . . ?
C23 N22 N21 105.61(12) . . ?
C23 N22 Cu1 138.14(11) . . ?
N21 N22 Cu1 116.25(10) . . ?
C35 N31 N32 110.44(12) . . ?
C35 N31 B1 129.92(13) . . ?
N32 N31 B1 118.95(12) . . ?
C33 N32 N31 105.17(12) . . ?
C33 N32 Cu1 141.79(10) . . ?
N31 N32 Cu1 112.59(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
N12 C13 C14 C15 0.22(18) . . . . ?
C131 C13 C14 C15 -179.89(16) . . . . ?
C13 C14 C15 N11 -0.18(17) . . . . ?
C13 C14 C15 C151 179.65(15) . . . . ?
N22 C23 C24 C25 0.8(2) . . . . ?
C231 C23 C24 C25 -177.33(17) . . . . ?
C23 C24 C25 N21 -0.40(19) . . . . ?
C23 C24 C25 C251 -178.75(16) . . . . ?
N32 C33 C34 C35 -0.20(18) . . . . ?
C331 C33 C34 C35 175.65(15) . . . . ?
C33 C34 C35 N31 0.31(17) . . . . ?
C33 C34 C35 C351 -178.20(15) . . . . ?
N12 C13 C131 F11 -179.65(14) . . . . ?
C14 C13 C131 F11 0.5(2) . . . . ?
N12 C13 C131 F12 60.3(2) . . . . ?
C14 C13 C131 F12 -119.62(18) . . . . ?
N12 C13 C131 F13 -60.4(2) . . . . ?
C14 C13 C131 F13 119.71(18) . . . . ?
N11 C15 C151 C156 -133.70(16) . . . . ?
C14 C15 C151 C156 46.5(2) . . . . ?
N11 C15 C151 C152 48.4(2) . . . . ?
C14 C15 C151 C152 -131.37(17) . . . . ?
C156 C151 C152 C153 0.9(2) . . . . ?
C15 C151 C152 C153 178.73(15) . . . . ?
C151 C152 C153 C154 -0.4(2) . . . . ?
C152 C153 C154 F14 -179.84(15) . . . . ?
C152 C153 C154 C155 -0.1(3) . . . . ?
F14 C154 C155 C156 179.80(15) . . . . ?
C153 C154 C155 C156 0.1(3) . . . . ?
C152 C151 C156 C155 -0.9(2) . . . . ?
C15 C151 C156 C155 -178.84(15) . . . . ?
C154 C155 C156 C151 0.5(3) . . . . ?
N22 C23 C231 F21 -170.19(16) . . . . ?
C24 C23 C231 F21 7.8(3) . . . . ?
N22 C23 C231 F22 -49.4(2) . . . . ?
C24 C23 C231 F22 128.57(19) . . . . ?
N22 C23 C231 F23 71.2(2) . . . . ?
C24 C23 C231 F23 -110.8(2) . . . . ?
N21 C25 C251 C256 -115.44(18) . . . . ?
C24 C25 C251 C256 62.7(2) . . . . ?
N21 C25 C251 C252 65.9(2) . . . . ?
C24 C25 C251 C252 -116.0(2) . . . . ?
C256 C251 C252 C253 0.7(2) . . . . ?
C25 C251 C252 C253 179.39(15) . . . . ?
C251 C252 C253 C254 -0.1(3) . . . . ?
C252 C253 C254 F24 -179.21(15) . . . . ?
C252 C253 C254 C255 -0.3(3) . . . . ?
F24 C254 C255 C256 178.96(15) . . . . ?
C253 C254 C255 C256 0.0(3) . . . . ?
C254 C255 C256 C251 0.6(3) . . . . ?
C252 C251 C256 C255 -1.0(2) . . . . ?
C25 C251 C256 C255 -179.69(15) . . . . ?
N32 C33 C331 F31 -169.52(14) . . . . ?
C34 C33 C331 F31 14.9(2) . . . . ?
N32 C33 C331 F32 -49.3(2) . . . . ?
C34 C33 C331 F32 135.19(17) . . . . ?
N32 C33 C331 F33 71.25(19) . . . . ?
C34 C33 C331 F33 -104.29(19) . . . . ?
N31 C35 C351 C356 -136.84(16) . . . . ?
C34 C35 C351 C356 41.4(2) . . . . ?
N31 C35 C351 C352 46.6(2) . . . . ?
C34 C35 C351 C352 -135.15(18) . . . . ?
C356 C351 C352 C353 -0.6(2) . . . . ?
C35 C351 C352 C353 175.90(15) . . . . ?
C351 C352 C353 C354 -0.9(3) . . . . ?
C352 C353 C354 F34 -176.53(15) . . . . ?
C352 C353 C354 C355 2.0(3) . . . . ?
F34 C354 C355 C356 177.12(15) . . . . ?
C353 C354 C355 C356 -1.4(3) . . . . ?
C354 C355 C356 C351 -0.2(2) . . . . ?
C352 C351 C356 C355 1.2(2) . . . . ?
C35 C351 C356 C355 -175.51(15) . . . . ?
C14 C15 N11 N12 0.10(17) . . . . ?
C151 C15 N11 N12 -179.74(13) . . . . ?
C14 C15 N11 B1 -171.07(14) . . . . ?
C151 C15 N11 B1 9.1(2) . . . . ?
N31 B1 N11 C15 -127.33(16) . . . . ?
N21 B1 N11 C15 111.60(16) . . . . ?
N31 B1 N11 N12 62.24(17) . . . . ?
N21 B1 N11 N12 -58.83(17) . . . . ?
C14 C13 N12 N11 -0.16(18) . . . . ?
C131 C13 N12 N11 179.94(13) . . . . ?
C14 C13 N12 Cu1 164.31(12) . . . . ?
C131 C13 N12 Cu1 -15.6(2) . . . . ?
C15 N11 N12 C13 0.03(17) . . . . ?
B1 N11 N12 C13 172.19(13) . . . . ?
C15 N11 N12 Cu1 -167.88(10) . . . . ?
B1 N11 N12 Cu1 4.28(17) . . . . ?
C24 C25 N21 N22 -0.12(18) . . . . ?
C251 C25 N21 N22 178.34(14) . . . . ?
C24 C25 N21 B1 175.57(15) . . . . ?
C251 C25 N21 B1 -6.0(3) . . . . ?
N31 B1 N21 C25 118.56(16) . . . . ?
N11 B1 N21 C25 -121.44(16) . . . . ?
N31 B1 N21 N22 -66.16(17) . . . . ?
N11 B1 N21 N22 53.83(18) . . . . ?
C24 C23 N22 N21 -0.87(19) . . . . ?
C231 C23 N22 N21 177.41(15) . . . . ?
C24 C23 N22 Cu1 179.25(13) . . . . ?
C231 C23 N22 Cu1 -2.5(3) . . . . ?
C25 N21 N22 C23 0.60(17) . . . . ?
B1 N21 N22 C23 -175.48(14) . . . . ?
C25 N21 N22 Cu1 -179.49(10) . . . . ?
B1 N21 N22 Cu1 4.43(17) . . . . ?
C34 C35 N31 N32 -0.33(17) . . . . ?
C351 C35 N31 N32 178.18(14) . . . . ?
C34 C35 N31 B1 -170.55(14) . . . . ?
C351 C35 N31 B1 8.0(3) . . . . ?
N21 B1 N31 C35 -130.02(15) . . . . ?
N11 B1 N31 C35 110.56(16) . . . . ?
N21 B1 N31 N32 60.46(17) . . . . ?
N11 B1 N31 N32 -58.96(17) . . . . ?
C34 C33 N32 N31 0.00(17) . . . . ?
C331 C33 N32 N31 -176.14(14) . . . . ?
C34 C33 N32 Cu1 171.01(13) . . . . ?
C331 C33 N32 Cu1 -5.1(3) . . . . ?
C35 N31 N32 C33 0.20(16) . . . . ?
B1 N31 N32 C33 171.64(13) . . . . ?
C35 N31 N32 Cu1 -173.79(9) . . . . ?
B1 N31 N32 Cu1 -2.35(16) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_5f
_database_code_depnum_ccdc_archive 'CCDC 1430365'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H25 B Cu F9 N6 O3, C35 H29 B Cu F9 N6 O3'
_chemical_formula_sum            'C35 H27 B Cu F9 N6 O3'
_chemical_formula_weight         824.97

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.25818(18)
_cell_length_b                   14.28140(11)
_cell_length_c                   28.1090(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6928.05(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    26430
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      71.99

_exptl_crystal_description       lath
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            55091
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         71.877
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13566
_reflns_number_gt                12997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+5.9432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13566
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36002(4) 0.48433(4) 0.48988(2) 0.01818(14) Uani 1 1 d . . . . .
C1 C 0.3247(3) 0.5250(4) 0.55652(17) 0.0275(10) Uani 1 1 d D . . . .
H1A H 0.275(3) 0.503(4) 0.563(2) 0.033 Uiso 1 1 d D U . . .
H1B H 0.338(3) 0.590(3) 0.561(2) 0.033 Uiso 1 1 d D U . . .
C2 C 0.3816(3) 0.4605(4) 0.56042(17) 0.0290(10) Uani 1 1 d D . . . .
H2A H 0.433(3) 0.482(4) 0.566(2) 0.035 Uiso 1 1 d D U . . .
H2B H 0.366(3) 0.399(4) 0.568(2) 0.035 Uiso 1 1 d D U . . .
C13 C 0.4618(2) 0.3152(3) 0.45393(16) 0.0185(8) Uani 1 1 d . . . . .
C14 C 0.4919(2) 0.2852(3) 0.41032(17) 0.0197(8) Uani 1 1 d . . . . .
H14 H 0.5251 0.2334 0.4046 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4624(2) 0.3476(3) 0.37744(15) 0.0175(8) Uani 1 1 d . . . . .
C16 C 0.5722(4) 0.3631(5) 0.15733(19) 0.0440(14) Uani 1 1 d . . . . .
H16A H 0.6045 0.4152 0.1684 0.066 Uiso 1 1 calc R U . . .
H16B H 0.5672 0.3661 0.1226 0.066 Uiso 1 1 calc R U . . .
H16C H 0.5964 0.3036 0.1664 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1976(2) 0.5118(3) 0.43875(17) 0.0167(8) Uani 1 1 d . . . . .
C24 C 0.1707(3) 0.5203(3) 0.39223(17) 0.0199(8) Uani 1 1 d . . . . .
H24 H 0.1185 0.5242 0.3817 0.024 Uiso 1 1 calc R U . . .
C25 C 0.2373(3) 0.5218(3) 0.36491(15) 0.0179(8) Uani 1 1 d . . . . .
C26 C 0.3125(3) 0.6217(4) 0.14433(17) 0.0367(12) Uani 1 1 d . . . . .
H26A H 0.2855 0.6811 0.1498 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3169 0.6105 0.1100 0.055 Uiso 1 1 calc R U . . .
H26C H 0.3644 0.6247 0.1584 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4702(3) 0.6728(3) 0.46409(15) 0.0180(8) Uani 1 1 d . . . . .
C34 C 0.4962(2) 0.7166(3) 0.42261(15) 0.0201(9) Uani 1 1 d . . . . .
H34 H 0.5254 0.7728 0.4200 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4700(2) 0.6604(3) 0.38645(16) 0.0176(8) Uani 1 1 d . . . . .
C36 C 0.5433(3) 0.6718(4) 0.15930(17) 0.0357(12) Uani 1 1 d . . . . .
H36A H 0.5951 0.6551 0.1707 0.054 Uiso 1 1 calc R U . . .
H36B H 0.5473 0.6997 0.1275 0.054 Uiso 1 1 calc R U . . .
H36C H 0.5110 0.6155 0.1578 0.054 Uiso 1 1 calc R U . . .
C131 C 0.4764(2) 0.2710(3) 0.50121(16) 0.0210(9) Uani 1 1 d . . . . .
C151 C 0.4728(3) 0.3498(3) 0.32522(15) 0.0189(8) Uani 1 1 d . . . . .
C152 C 0.4091(2) 0.3576(3) 0.29462(16) 0.0225(9) Uani 1 1 d . . . . .
H152 H 0.3583 0.3588 0.3075 0.027 Uiso 1 1 calc R U . . .
C153 C 0.4189(3) 0.3634(3) 0.24629(17) 0.0268(9) Uani 1 1 d . . . . .
H153 H 0.3751 0.3687 0.2260 0.032 Uiso 1 1 calc R U . . .
C154 C 0.4934(3) 0.3617(3) 0.22700(16) 0.0256(9) Uani 1 1 d . . . . .
C155 C 0.5576(3) 0.3514(3) 0.25653(16) 0.0233(9) Uani 1 1 d . . . . .
H155 H 0.6083 0.3487 0.2434 0.028 Uiso 1 1 calc R U . . .
C156 C 0.5465(3) 0.3452(3) 0.30550(16) 0.0214(8) Uani 1 1 d . . . . .
H156 H 0.5901 0.3376 0.3258 0.026 Uiso 1 1 calc R U . . .
C231 C 0.1486(3) 0.5130(3) 0.48258(19) 0.0219(10) Uani 1 1 d . . . . .
C251 C 0.2454(2) 0.5324(3) 0.31282(15) 0.0181(8) Uani 1 1 d . . . . .
C252 C 0.2838(3) 0.6091(3) 0.29290(15) 0.0209(8) Uani 1 1 d . . . . .
H252 H 0.3043 0.6562 0.3132 0.025 Uiso 1 1 calc R U . . .
C253 C 0.2926(3) 0.6177(3) 0.24374(16) 0.0237(9) Uani 1 1 d . . . . .
H253 H 0.3187 0.6703 0.2307 0.028 Uiso 1 1 calc R U . . .
C254 C 0.2627(2) 0.5485(3) 0.21398(15) 0.0211(8) Uani 1 1 d . . . . .
C255 C 0.2218(3) 0.4732(3) 0.23361(16) 0.0225(9) Uani 1 1 d . . . . .
H255 H 0.1996 0.4273 0.2133 0.027 Uiso 1 1 calc R U . . .
C256 C 0.2135(2) 0.4654(3) 0.28239(16) 0.0212(8) Uani 1 1 d . . . . .
H256 H 0.1858 0.4138 0.2953 0.025 Uiso 1 1 calc R U . . .
C331 C 0.4850(2) 0.7023(3) 0.51377(15) 0.0191(8) Uani 1 1 d . . . . .
C351 C 0.4798(2) 0.6747(3) 0.33458(15) 0.0185(8) Uani 1 1 d . . . . .
C352 C 0.5095(2) 0.6071(3) 0.30446(16) 0.0204(8) Uani 1 1 d . . . . .
H352 H 0.5230 0.5475 0.3170 0.025 Uiso 1 1 calc R U . . .
C353 C 0.5202(3) 0.6246(3) 0.25600(17) 0.0219(9) Uani 1 1 d . . . . .
H353 H 0.5401 0.5770 0.2358 0.026 Uiso 1 1 calc R U . . .
C354 C 0.5013(3) 0.7120(3) 0.23758(15) 0.0249(9) Uani 1 1 d . . . . .
C355 C 0.4714(3) 0.7810(3) 0.26749(17) 0.0289(10) Uani 1 1 d . . . . .
H355 H 0.4583 0.8408 0.2550 0.035 Uiso 1 1 calc R U . . .
C356 C 0.4609(3) 0.7624(3) 0.31541(16) 0.0249(9) Uani 1 1 d . . . . .
H356 H 0.4405 0.8097 0.3356 0.030 Uiso 1 1 calc R U . . .
B1 B 0.3856(3) 0.5064(3) 0.38222(18) 0.0175(10) Uani 1 1 d . . . . .
H1 H 0.392(3) 0.514(4) 0.346(2) 0.021 Uiso 1 1 d . U . . .
N11 N 0.41914(18) 0.4121(2) 0.40154(12) 0.0143(6) Uani 1 1 d . . . . .
N12 N 0.41829(19) 0.3914(2) 0.44877(13) 0.0155(7) Uani 1 1 d . . . . .
N21 N 0.2990(2) 0.5135(2) 0.39480(13) 0.0160(7) Uani 1 1 d . . . . .
N22 N 0.2746(2) 0.5078(2) 0.44083(14) 0.0189(8) Uani 1 1 d . . . . .
N31 N 0.43021(19) 0.5877(2) 0.40647(13) 0.0152(6) Uani 1 1 d . . . . .
N32 N 0.4293(2) 0.5958(2) 0.45461(13) 0.0157(7) Uani 1 1 d . . . . .
O1 O 0.4975(2) 0.3696(3) 0.17847(12) 0.0381(9) Uani 1 1 d . . . . .
O2 O 0.2699(2) 0.5473(2) 0.16569(11) 0.0292(7) Uani 1 1 d . . . . .
O3 O 0.5093(2) 0.7373(3) 0.19090(12) 0.0341(8) Uani 1 1 d . . . . .
F11 F 0.52294(16) 0.19663(19) 0.49664(11) 0.0326(6) Uani 1 1 d . . . . .
F12 F 0.41145(16) 0.2409(2) 0.52230(10) 0.0307(6) Uani 1 1 d . . . . .
F13 F 0.51086(16) 0.32871(19) 0.53236(10) 0.0269(6) Uani 1 1 d . . . . .
F21 F 0.07395(16) 0.5150(2) 0.47165(12) 0.0292(6) Uani 1 1 d . . . . .
F22 F 0.16087(17) 0.4375(2) 0.51014(11) 0.0329(6) Uani 1 1 d . . . . .
F23 F 0.16332(17) 0.5876(2) 0.51021(10) 0.0308(6) Uani 1 1 d . . . . .
F31 F 0.54153(18) 0.7654(2) 0.51584(10) 0.0361(7) Uani 1 1 d . . . . .
F32 F 0.42284(17) 0.7403(2) 0.53506(10) 0.0343(7) Uani 1 1 d . . . . .
F33 F 0.50625(18) 0.63101(19) 0.54205(9) 0.0293(6) Uani 1 1 d . . . . .
Cu2 Cu 0.6182(16) 0.9901(18) 0.4134(4) 0.0242(7) Uani 0.56(3) 1 d D U P A 1
C3 C 0.5835(14) 1.0589(11) 0.3532(6) 0.029(2) Uani 0.56(3) 1 d D U P A 1
C4 C 0.5961(10) 0.9663(8) 0.3440(3) 0.027(2) Uani 0.56(3) 1 d D U P A 1
Cu2' Cu 0.621(2) 0.993(2) 0.4120(6) 0.0242(7) Uani 0.44(3) 1 d D U P A 2
C3' C 0.5796(18) 1.0364(16) 0.3474(9) 0.029(2) Uani 0.44(3) 1 d D U P A 2
C4' C 0.6348(12) 0.9702(10) 0.3419(4) 0.028(3) Uani 0.44(3) 1 d D U P A 2
C43 C 0.7128(2) 0.8075(3) 0.43840(15) 0.0174(8) Uani 1 1 d . . . . .
C44 C 0.7407(2) 0.7652(3) 0.47882(15) 0.0191(8) Uani 1 1 d . . . . .
H44 H 0.7692 0.7086 0.4811 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7176(2) 0.8238(3) 0.51554(15) 0.0155(8) Uani 1 1 d . . . . .
C46 C 0.7958(3) 0.8213(4) 0.74223(16) 0.0329(11) Uani 1 1 d . . . . .
H46A H 0.8483 0.8346 0.7308 0.049 Uiso 1 1 calc R U . . .
H46B H 0.7983 0.7956 0.7745 0.049 Uiso 1 1 calc R U . . .
H46C H 0.7654 0.8793 0.7425 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7203(2) 1.1675(3) 0.45108(15) 0.0176(8) Uani 1 1 d . . . . .
C54 C 0.7458(2) 1.2002(3) 0.49463(17) 0.0206(8) Uani 1 1 d . . . . .
H54 H 0.7775 1.2533 0.5007 0.025 Uiso 1 1 calc R U . . .
C55 C 0.7150(2) 1.1386(3) 0.52733(15) 0.0163(8) Uani 1 1 d . . . . .
C56 C 0.8055(5) 1.1277(6) 0.7499(2) 0.068(2) Uani 1 1 d . . . . .
H56A H 0.8394 1.0764 0.7396 0.101 Uiso 1 1 calc R U . . .
H56B H 0.7975 1.1237 0.7844 0.101 Uiso 1 1 calc R U . . .
H56C H 0.8298 1.1878 0.7421 0.101 Uiso 1 1 calc R U . . .
C63 C 0.4490(3) 0.9957(3) 0.46588(17) 0.0202(9) Uani 1 1 d . . . . .
C64 C 0.4231(3) 0.9901(3) 0.51235(18) 0.0196(9) Uani 1 1 d . . . . .
H64 H 0.3710 0.9934 0.5232 0.024 Uiso 1 1 calc R U . . .
C65 C 0.4885(2) 0.9787(3) 0.53943(16) 0.0170(8) Uani 1 1 d . . . . .
C66 C 0.5639(4) 0.8946(5) 0.76159(19) 0.0471(15) Uani 1 1 d . . . . .
H66A H 0.5410 0.8325 0.7570 0.071 Uiso 1 1 calc R U . . .
H66B H 0.5674 0.9082 0.7957 0.071 Uiso 1 1 calc R U . . .
H66C H 0.6158 0.8960 0.7475 0.071 Uiso 1 1 calc R U . . .
C431 C 0.7242(3) 0.7746(3) 0.38834(16) 0.0217(9) Uani 1 1 d . . . . .
C451 C 0.7296(2) 0.8104(3) 0.56729(15) 0.0154(7) Uani 1 1 d . . . . .
C452 C 0.7615(2) 0.8791(3) 0.59674(15) 0.0182(8) Uani 1 1 d . . . . .
H452 H 0.7763 0.9376 0.5834 0.022 Uiso 1 1 calc R U . . .
C453 C 0.7720(2) 0.8637(3) 0.64487(16) 0.0194(8) Uani 1 1 d . . . . .
H453 H 0.7928 0.9117 0.6645 0.023 Uiso 1 1 calc R U . . .
C454 C 0.7521(3) 0.7777(3) 0.66443(15) 0.0220(8) Uani 1 1 d . . . . .
C455 C 0.7210(3) 0.7080(3) 0.63566(17) 0.0268(9) Uani 1 1 d . . . . .
H455 H 0.7071 0.6492 0.6490 0.032 Uiso 1 1 calc R U . . .
C456 C 0.7102(3) 0.7242(3) 0.58761(15) 0.0234(9) Uani 1 1 d . . . . .
H456 H 0.6893 0.6761 0.5681 0.028 Uiso 1 1 calc R U . . .
C531 C 0.7371(2) 1.2088(3) 0.40348(16) 0.0215(9) Uani 1 1 d . . . . .
C551 C 0.7214(2) 1.1374(3) 0.57966(15) 0.0175(8) Uani 1 1 d . . . . .
C552 C 0.6557(3) 1.1327(3) 0.60849(17) 0.0239(9) Uani 1 1 d . . . . .
H552 H 0.6057 1.1330 0.5944 0.029 Uiso 1 1 calc R U . . .
C553 C 0.6626(3) 1.1276(3) 0.65727(17) 0.0289(10) Uani 1 1 d . . . . .
H553 H 0.6174 1.1240 0.6765 0.035 Uiso 1 1 calc R U . . .
C554 C 0.7353(3) 1.1275(3) 0.67858(17) 0.0308(10) Uani 1 1 d . . . . .
C555 C 0.8017(3) 1.1336(3) 0.65073(17) 0.0261(9) Uani 1 1 d . . . . .
H555 H 0.8515 1.1340 0.6651 0.031 Uiso 1 1 calc R U . . .
C556 C 0.7942(3) 1.1391(3) 0.60164(16) 0.0212(8) Uani 1 1 d . . . . .
H556 H 0.8395 1.1441 0.5825 0.025 Uiso 1 1 calc R U . . .
C631 C 0.4022(3) 1.0096(3) 0.42207(18) 0.0208(9) Uani 1 1 d . . . . .
C651 C 0.4956(2) 0.9694(3) 0.59149(15) 0.0172(8) Uani 1 1 d . . . . .
C652 C 0.5348(3) 0.8950(3) 0.61327(15) 0.0212(8) Uani 1 1 d . . . . .
H652 H 0.5568 0.8474 0.5939 0.025 Uiso 1 1 calc R U . . .
C653 C 0.5422(3) 0.8889(3) 0.66212(16) 0.0226(9) Uani 1 1 d . . . . .
H653 H 0.5690 0.8377 0.6761 0.027 Uiso 1 1 calc R U . . .
C654 C 0.5100(2) 0.9586(3) 0.69072(16) 0.0229(9) Uani 1 1 d . . . . .
C655 C 0.4691(3) 1.0320(3) 0.66997(17) 0.0261(9) Uani 1 1 d . . . . .
H655 H 0.4463 1.0788 0.6895 0.031 Uiso 1 1 calc R U . . .
C656 C 0.4616(2) 1.0369(3) 0.62120(16) 0.0219(8) Uani 1 1 d . . . . .
H656 H 0.4330 1.0869 0.6075 0.026 Uiso 1 1 calc R U . . .
B2 B 0.6378(3) 0.9802(3) 0.52059(17) 0.0139(9) Uani 1 1 d . . . . .
H2 H 0.646(3) 0.976(3) 0.561(2) 0.017 Uiso 1 1 d . U . . .
N41 N 0.67831(18) 0.8965(2) 0.49596(12) 0.0140(6) Uani 1 1 d . . . . .
N42 N 0.6750(2) 0.8867(2) 0.44778(12) 0.0148(6) Uani 1 1 d . . . . .
N51 N 0.67398(19) 1.0732(2) 0.50274(12) 0.0138(6) Uani 1 1 d . . . . .
N52 N 0.67636(19) 1.0916(2) 0.45535(13) 0.0155(7) Uani 1 1 d . . . . .
N61 N 0.5496(2) 0.9790(2) 0.50915(12) 0.0146(7) Uani 1 1 d . . . . .
N62 N 0.5256(2) 0.9892(2) 0.46341(14) 0.0149(7) Uani 1 1 d . . . . .
O4 O 0.7598(2) 0.7550(2) 0.71140(11) 0.0322(8) Uani 1 1 d . . . . .
O5 O 0.7351(3) 1.1208(3) 0.72697(13) 0.0475(11) Uani 1 1 d . . . . .
O6 O 0.5167(2) 0.9630(3) 0.73926(11) 0.0317(8) Uani 1 1 d . . . . .
F41 F 0.76791(18) 0.6967(2) 0.38741(10) 0.0350(7) Uani 1 1 d . . . . .
F42 F 0.65856(16) 0.7547(2) 0.36558(10) 0.0286(6) Uani 1 1 d . . . . .
F43 F 0.76141(17) 0.8379(2) 0.36102(10) 0.0293(6) Uani 1 1 d . . . . .
F51 F 0.79196(18) 1.2737(2) 0.40616(11) 0.0394(7) Uani 1 1 d . . . . .
F52 F 0.76110(19) 1.1453(2) 0.37166(10) 0.0334(7) Uani 1 1 d . . . . .
F53 F 0.67490(17) 1.2500(2) 0.38369(11) 0.0347(7) Uani 1 1 d . . . . .
F61 F 0.32626(16) 1.0065(2) 0.43202(12) 0.0307(7) Uani 1 1 d . . . . .
F62 F 0.41441(18) 1.0931(2) 0.40148(12) 0.0397(8) Uani 1 1 d . . . . .
F63 F 0.41528(18) 0.9458(2) 0.38870(11) 0.0368(7) Uani 1 1 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 N12 2.026(4) . ?
Cu1 C2 2.046(5) . ?
Cu1 N22 2.046(4) . ?
Cu1 C1 2.054(5) . ?
Cu1 N32 2.224(4) . ?
C1 C2 1.351(8) . ?
C1 H1A 0.94(5) . ?
C1 H1B 0.97(5) . ?
C2 H2A 0.95(5) . ?
C2 H2B 0.95(5) . ?
C13 N12 1.331(5) . ?
C13 C14 1.399(6) . ?
C13 C131 1.492(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 N11 1.366(5) . ?
C15 C151 1.479(6) . ?
C16 O1 1.423(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 N22 1.331(6) . ?
C23 C24 1.393(7) . ?
C23 C231 1.494(6) . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 N21 1.362(6) . ?
C25 C251 1.479(6) . ?
C26 O2 1.425(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 N32 1.334(6) . ?
C33 C34 1.397(6) . ?
C33 C331 1.481(6) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9500 . ?
C35 N31 1.366(5) . ?
C35 C351 1.482(6) . ?
C36 O3 1.417(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C131 F11 1.338(5) . ?
C131 F12 1.339(5) . ?
C131 F13 1.342(5) . ?
C151 C156 1.389(6) . ?
C151 C152 1.400(6) . ?
C152 C153 1.371(7) . ?
C152 H152 0.9500 . ?
C153 C154 1.395(7) . ?
C153 H153 0.9500 . ?
C154 O1 1.371(6) . ?
C154 C155 1.392(7) . ?
C155 C156 1.393(6) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F21 1.325(5) . ?
C231 F23 1.343(6) . ?
C231 F22 1.344(5) . ?
C251 C256 1.396(6) . ?
C251 C252 1.398(6) . ?
C252 C253 1.395(6) . ?
C252 H252 0.9500 . ?
C253 C254 1.393(6) . ?
C253 H253 0.9500 . ?
C254 O2 1.363(5) . ?
C254 C255 1.399(6) . ?
C255 C256 1.383(7) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C331 F31 1.329(5) . ?
C331 F33 1.342(5) . ?
C331 F32 1.344(5) . ?
C351 C352 1.383(6) . ?
C351 C356 1.402(6) . ?
C352 C353 1.397(6) . ?
C352 H352 0.9500 . ?
C353 C354 1.390(6) . ?
C353 H353 0.9500 . ?
C354 O3 1.368(5) . ?
C354 C355 1.395(7) . ?
C355 C356 1.385(6) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
B1 N21 1.539(6) . ?
B1 N31 1.551(6) . ?
B1 N11 1.564(5) . ?
B1 H1 1.04(6) . ?
N11 N12 1.360(5) . ?
N21 N22 1.363(6) . ?
N31 N32 1.358(5) . ?
Cu2 C4 2.015(14) . ?
Cu2 N42 2.02(2) . ?
Cu2 C3 2.045(14) . ?
Cu2 N52 2.12(2) . ?
Cu2 N62 2.13(2) . ?
C3 C4 1.365(16) . ?
Cu2' C4' 2.010(17) . ?
Cu2' C3' 2.046(16) . ?
Cu2' N42 2.05(3) . ?
Cu2' N52 2.10(3) . ?
Cu2' N62 2.19(3) . ?
C3' C4' 1.35(2) . ?
C43 N42 1.332(5) . ?
C43 C44 1.373(6) . ?
C43 C431 1.496(6) . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 N41 1.357(5) . ?
C45 C451 1.482(6) . ?
C46 O4 1.426(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 N52 1.329(5) . ?
C53 C54 1.382(6) . ?
C53 C531 1.490(6) . ?
C54 C55 1.379(6) . ?
C54 H54 0.9500 . ?
C55 N51 1.361(5) . ?
C55 C551 1.475(6) . ?
C56 O5 1.379(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C63 N62 1.327(6) . ?
C63 C64 1.383(7) . ?
C63 C631 1.486(6) . ?
C64 C65 1.372(6) . ?
C64 H64 0.9500 . ?
C65 N61 1.355(5) . ?
C65 C651 1.474(6) . ?
C66 O6 1.418(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C431 F42 1.331(5) . ?
C431 F41 1.344(5) . ?
C431 F43 1.349(5) . ?
C451 C456 1.397(6) . ?
C451 C452 1.397(6) . ?
C452 C453 1.383(6) . ?
C452 H452 0.9500 . ?
C453 C454 1.388(6) . ?
C453 H453 0.9500 . ?
C454 O4 1.366(5) . ?
C454 C455 1.391(6) . ?
C455 C456 1.383(6) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C531 F51 1.328(5) . ?
C531 F52 1.339(5) . ?
C531 F53 1.344(5) . ?
C551 C552 1.396(6) . ?
C551 C556 1.401(6) . ?
C552 C553 1.378(7) . ?
C552 H552 0.9500 . ?
C553 C554 1.391(7) . ?
C553 H553 0.9500 . ?
C554 O5 1.363(6) . ?
C554 C555 1.390(7) . ?
C555 C556 1.388(6) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C631 F63 1.327(6) . ?
C631 F61 1.341(6) . ?
C631 F62 1.341(5) . ?
C651 C652 1.400(6) . ?
C651 C656 1.404(6) . ?
C652 C653 1.382(6) . ?
C652 H652 0.9500 . ?
C653 C654 1.396(6) . ?
C653 H653 0.9500 . ?
C654 O6 1.371(5) . ?
C654 C655 1.392(7) . ?
C655 C656 1.379(7) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
B2 N41 1.548(5) . ?
B2 N51 1.551(5) . ?
B2 N61 1.556(5) . ?
B2 H2 1.13(6) . ?
N41 N42 1.363(5) . ?
N51 N52 1.358(5) . ?
N61 N62 1.358(5) . ?

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
N12 Cu1 C2 110.68(18) . . ?
N12 Cu1 N22 94.64(15) . . ?
C2 Cu1 N22 144.25(19) . . ?
N12 Cu1 C1 148.49(18) . . ?
C2 Cu1 C1 38.5(2) . . ?
N22 Cu1 C1 110.75(18) . . ?
N12 Cu1 N32 87.01(14) . . ?
C2 Cu1 N32 116.93(18) . . ?
N22 Cu1 N32 88.25(14) . . ?
C1 Cu1 N32 111.30(18) . . ?
C2 C1 Cu1 70.5(3) . . ?
C2 C1 H1A 115(4) . . ?
Cu1 C1 H1A 110(4) . . ?
C2 C1 H1B 118(4) . . ?
Cu1 C1 H1B 109(3) . . ?
H1A C1 H1B 122(5) . . ?
C1 C2 Cu1 71.1(3) . . ?
C1 C2 H2A 118(4) . . ?
Cu1 C2 H2A 106(4) . . ?
C1 C2 H2B 117(4) . . ?
Cu1 C2 H2B 109(4) . . ?
H2A C2 H2B 121(5) . . ?
N12 C13 C14 111.4(4) . . ?
N12 C13 C131 122.6(4) . . ?
C14 C13 C131 126.0(4) . . ?
C15 C14 C13 104.6(4) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N11 C15 C14 107.7(4) . . ?
N11 C15 C151 122.9(4) . . ?
C14 C15 C151 129.3(4) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N22 C23 C24 112.2(4) . . ?
N22 C23 C231 121.9(4) . . ?
C24 C23 C231 125.8(4) . . ?
C25 C24 C23 104.2(4) . . ?
C25 C24 H24 127.9 . . ?
C23 C24 H24 127.9 . . ?
N21 C25 C24 107.8(4) . . ?
N21 C25 C251 123.1(4) . . ?
C24 C25 C251 129.1(4) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N32 C33 C34 111.9(4) . . ?
N32 C33 C331 121.0(4) . . ?
C34 C33 C331 127.2(4) . . ?
C35 C34 C33 104.5(4) . . ?
C35 C34 H34 127.8 . . ?
C33 C34 H34 127.8 . . ?
N31 C35 C34 107.8(4) . . ?
N31 C35 C351 124.6(4) . . ?
C34 C35 C351 127.6(4) . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F11 C131 F12 106.9(3) . . ?
F11 C131 F13 106.5(3) . . ?
F12 C131 F13 106.2(4) . . ?
F11 C131 C13 110.6(4) . . ?
F12 C131 C13 112.9(4) . . ?
F13 C131 C13 113.3(3) . . ?
C156 C151 C152 118.5(4) . . ?
C156 C151 C15 120.4(4) . . ?
C152 C151 C15 121.1(4) . . ?
C153 C152 C151 121.1(4) . . ?
C153 C152 H152 119.4 . . ?
C151 C152 H152 119.4 . . ?
C152 C153 C154 119.8(4) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
O1 C154 C155 124.1(4) . . ?
O1 C154 C153 115.7(4) . . ?
C155 C154 C153 120.2(4) . . ?
C154 C155 C156 119.1(4) . . ?
C154 C155 H155 120.4 . . ?
C156 C155 H155 120.4 . . ?
C151 C156 C155 121.1(4) . . ?
C151 C156 H156 119.4 . . ?
C155 C156 H156 119.4 . . ?
F21 C231 F23 107.5(4) . . ?
F21 C231 F22 107.7(4) . . ?
F23 C231 F22 105.9(4) . . ?
F21 C231 C23 111.0(4) . . ?
F23 C231 C23 112.3(4) . . ?
F22 C231 C23 112.2(4) . . ?
C256 C251 C252 118.6(4) . . ?
C256 C251 C25 120.0(4) . . ?
C252 C251 C25 121.4(4) . . ?
C253 C252 C251 121.1(4) . . ?
C253 C252 H252 119.4 . . ?
C251 C252 H252 119.4 . . ?
C254 C253 C252 119.5(4) . . ?
C254 C253 H253 120.3 . . ?
C252 C253 H253 120.3 . . ?
O2 C254 C253 124.9(4) . . ?
O2 C254 C255 115.4(4) . . ?
C253 C254 C255 119.6(4) . . ?
C256 C255 C254 120.4(4) . . ?
C256 C255 H255 119.8 . . ?
C254 C255 H255 119.8 . . ?
C255 C256 C251 120.7(4) . . ?
C255 C256 H256 119.6 . . ?
C251 C256 H256 119.6 . . ?
F31 C331 F33 106.8(4) . . ?
F31 C331 F32 107.0(4) . . ?
F33 C331 F32 105.1(4) . . ?
F31 C331 C33 111.2(4) . . ?
F33 C331 C33 112.9(3) . . ?
F32 C331 C33 113.4(4) . . ?
C352 C351 C356 118.4(4) . . ?
C352 C351 C35 123.3(4) . . ?
C356 C351 C35 118.3(4) . . ?
C351 C352 C353 121.4(4) . . ?
C351 C352 H352 119.3 . . ?
C353 C352 H352 119.3 . . ?
C354 C353 C352 119.5(4) . . ?
C354 C353 H353 120.2 . . ?
C352 C353 H353 120.2 . . ?
O3 C354 C353 124.8(4) . . ?
O3 C354 C355 115.4(4) . . ?
C353 C354 C355 119.8(4) . . ?
C356 C355 C354 119.9(4) . . ?
C356 C355 H355 120.0 . . ?
C354 C355 H355 120.0 . . ?
C355 C356 C351 121.0(4) . . ?
C355 C356 H356 119.5 . . ?
C351 C356 H356 119.5 . . ?
N21 B1 N31 109.4(3) . . ?
N21 B1 N11 109.6(3) . . ?
N31 B1 N11 107.9(4) . . ?
N21 B1 H1 109(3) . . ?
N31 B1 H1 108(3) . . ?
N11 B1 H1 113(3) . . ?
N12 N11 C15 110.1(3) . . ?
N12 N11 B1 121.4(3) . . ?
C15 N11 B1 127.7(4) . . ?
C13 N12 N11 106.1(3) . . ?
C13 N12 Cu1 138.9(3) . . ?
N11 N12 Cu1 114.8(2) . . ?
C25 N21 N22 110.4(4) . . ?
C25 N21 B1 128.6(4) . . ?
N22 N21 B1 120.9(4) . . ?
C23 N22 N21 105.3(4) . . ?
C23 N22 Cu1 139.1(3) . . ?
N21 N22 Cu1 115.3(3) . . ?
N32 N31 C35 110.6(3) . . ?
N32 N31 B1 119.7(3) . . ?
C35 N31 B1 129.6(4) . . ?
C33 N32 N31 105.3(3) . . ?
C33 N32 Cu1 141.8(3) . . ?
N31 N32 Cu1 112.9(2) . . ?
C154 O1 C16 117.2(4) . . ?
C254 O2 C26 117.2(4) . . ?
C354 O3 C36 118.0(4) . . ?
C4 Cu2 N42 115.6(11) . . ?
C4 Cu2 C3 39.3(5) . . ?
N42 Cu2 C3 152.8(12) . . ?
C4 Cu2 N52 138.0(13) . . ?
N42 Cu2 N52 90.2(8) . . ?
C3 Cu2 N52 105.7(13) . . ?
C4 Cu2 N62 119.7(14) . . ?
N42 Cu2 N62 92.5(8) . . ?
C3 Cu2 N62 109.2(14) . . ?
N52 Cu2 N62 89.5(7) . . ?
C4 C3 Cu2 69.2(8) . . ?
C3 C4 Cu2 71.6(8) . . ?
C4' Cu2' C3' 38.9(7) . . ?
C4' Cu2' N42 107.9(14) . . ?
C3' Cu2' N42 145.1(15) . . ?
C4' Cu2' N52 128.4(18) . . ?
C3' Cu2' N52 118.0(17) . . ?
N42 Cu2' N52 90.1(9) . . ?
C4' Cu2' N62 137.3(17) . . ?
C3' Cu2' N62 109.5(18) . . ?
N42 Cu2' N62 90.1(10) . . ?
N52 Cu2' N62 88.6(8) . . ?
C4' C3' Cu2' 69.1(10) . . ?
C3' C4' Cu2' 72.0(10) . . ?
N42 C43 C44 112.4(4) . . ?
N42 C43 C431 121.1(4) . . ?
C44 C43 C431 126.5(4) . . ?
C43 C44 C45 104.5(4) . . ?
C43 C44 H44 127.7 . . ?
C45 C44 H44 127.7 . . ?
N41 C45 C44 107.7(4) . . ?
N41 C45 C451 124.5(4) . . ?
C44 C45 C451 127.8(4) . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N52 C53 C54 112.2(4) . . ?
N52 C53 C531 121.0(4) . . ?
C54 C53 C531 126.9(4) . . ?
C55 C54 C53 104.6(4) . . ?
C55 C54 H54 127.7 . . ?
C53 C54 H54 127.7 . . ?
N51 C55 C54 107.5(4) . . ?
N51 C55 C551 122.5(4) . . ?
C54 C55 C551 130.1(4) . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N62 C63 C64 111.6(4) . . ?
N62 C63 C631 120.5(4) . . ?
C64 C63 C631 127.9(4) . . ?
C65 C64 C63 105.3(4) . . ?
C65 C64 H64 127.3 . . ?
C63 C64 H64 127.3 . . ?
N61 C65 C64 106.9(4) . . ?
N61 C65 C651 124.1(4) . . ?
C64 C65 C651 129.0(4) . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F42 C431 F41 107.0(4) . . ?
F42 C431 F43 105.9(4) . . ?
F41 C431 F43 106.0(4) . . ?
F42 C431 C43 114.1(4) . . ?
F41 C431 C43 110.6(4) . . ?
F43 C431 C43 112.8(4) . . ?
C456 C451 C452 118.1(4) . . ?
C456 C451 C45 118.8(4) . . ?
C452 C451 C45 123.1(4) . . ?
C453 C452 C451 121.3(4) . . ?
C453 C452 H452 119.3 . . ?
C451 C452 H452 119.3 . . ?
C452 C453 C454 119.7(4) . . ?
C452 C453 H453 120.1 . . ?
C454 C453 H453 120.1 . . ?
O4 C454 C453 124.6(4) . . ?
O4 C454 C455 115.4(4) . . ?
C453 C454 C455 119.9(4) . . ?
C456 C455 C454 120.0(4) . . ?
C456 C455 H455 120.0 . . ?
C454 C455 H455 120.0 . . ?
C455 C456 C451 121.0(4) . . ?
C455 C456 H456 119.5 . . ?
C451 C456 H456 119.5 . . ?
F51 C531 F52 106.8(4) . . ?
F51 C531 F53 106.7(3) . . ?
F52 C531 F53 105.5(4) . . ?
F51 C531 C53 111.3(4) . . ?
F52 C531 C53 113.1(3) . . ?
F53 C531 C53 112.9(4) . . ?
C552 C551 C556 118.3(4) . . ?
C552 C551 C55 121.3(4) . . ?
C556 C551 C55 120.4(4) . . ?
C553 C552 C551 120.6(4) . . ?
C553 C552 H552 119.7 . . ?
C551 C552 H552 119.7 . . ?
C552 C553 C554 120.5(4) . . ?
C552 C553 H553 119.8 . . ?
C554 C553 H553 119.8 . . ?
O5 C554 C555 124.6(5) . . ?
O5 C554 C553 115.3(5) . . ?
C555 C554 C553 120.1(4) . . ?
C556 C555 C554 119.1(4) . . ?
C556 C555 H555 120.4 . . ?
C554 C555 H555 120.4 . . ?
C555 C556 C551 121.4(4) . . ?
C555 C556 H556 119.3 . . ?
C551 C556 H556 119.3 . . ?
F63 C631 F61 106.9(4) . . ?
F63 C631 F62 106.2(4) . . ?
F61 C631 F62 105.8(4) . . ?
F63 C631 C63 113.7(4) . . ?
F61 C631 C63 110.7(4) . . ?
F62 C631 C63 113.0(4) . . ?
C652 C651 C656 117.6(4) . . ?
C652 C651 C65 122.9(4) . . ?
C656 C651 C65 119.6(4) . . ?
C653 C652 C651 121.9(4) . . ?
C653 C652 H652 119.1 . . ?
C651 C652 H652 119.1 . . ?
C652 C653 C654 119.3(4) . . ?
C652 C653 H653 120.3 . . ?
C654 C653 H653 120.3 . . ?
O6 C654 C655 115.2(4) . . ?
O6 C654 C653 124.9(4) . . ?
C655 C654 C653 119.9(4) . . ?
C656 C655 C654 120.2(4) . . ?
C656 C655 H655 119.9 . . ?
C654 C655 H655 119.9 . . ?
C655 C656 C651 121.1(4) . . ?
C655 C656 H656 119.4 . . ?
C651 C656 H656 119.4 . . ?
N41 B2 N51 109.6(3) . . ?
N41 B2 N61 110.0(3) . . ?
N51 B2 N61 109.6(3) . . ?
N41 B2 H2 110(3) . . ?
N51 B2 H2 109(3) . . ?
N61 B2 H2 109(3) . . ?
C45 N41 N42 110.2(3) . . ?
C45 N41 B2 129.4(4) . . ?
N42 N41 B2 120.4(3) . . ?
C43 N42 N41 105.3(3) . . ?
C43 N42 Cu2 139.8(6) . . ?
N41 N42 Cu2 114.9(5) . . ?
C43 N42 Cu2' 139.1(7) . . ?
N41 N42 Cu2' 115.5(6) . . ?
N52 N51 C55 110.5(3) . . ?
N52 N51 B2 119.7(3) . . ?
C55 N51 B2 129.3(4) . . ?
C53 N52 N51 105.3(3) . . ?
C53 N52 Cu2' 139.3(8) . . ?
N51 N52 Cu2' 115.2(7) . . ?
C53 N52 Cu2 141.0(6) . . ?
N51 N52 Cu2 113.5(6) . . ?
C65 N61 N62 111.0(3) . . ?
C65 N61 B2 129.1(4) . . ?
N62 N61 B2 119.5(3) . . ?
C63 N62 N61 105.1(4) . . ?
C63 N62 Cu2 141.4(6) . . ?
N61 N62 Cu2 113.4(6) . . ?
C63 N62 Cu2' 141.3(7) . . ?
N61 N62 Cu2' 113.6(7) . . ?
C454 O4 C46 118.2(4) . . ?
C554 O5 C56 117.3(5) . . ?
C654 O6 C66 117.2(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
N12 C13 C14 C15 -1.2(5) . . . . ?
C131 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 N11 1.7(4) . . . . ?
C13 C14 C15 C151 -178.5(4) . . . . ?
N22 C23 C24 C25 -0.3(5) . . . . ?
C231 C23 C24 C25 175.9(4) . . . . ?
C23 C24 C25 N21 0.7(4) . . . . ?
C23 C24 C25 C251 -178.1(4) . . . . ?
N32 C33 C34 C35 -1.3(5) . . . . ?
C331 C33 C34 C35 177.5(4) . . . . ?
C33 C34 C35 N31 0.4(5) . . . . ?
C33 C34 C35 C351 178.8(4) . . . . ?
N12 C13 C131 F11 -178.8(4) . . . . ?
C14 C13 C131 F11 -0.2(6) . . . . ?
N12 C13 C131 F12 61.5(5) . . . . ?
C14 C13 C131 F12 -119.9(5) . . . . ?
N12 C13 C131 F13 -59.3(5) . . . . ?
C14 C13 C131 F13 119.2(5) . . . . ?
N11 C15 C151 C156 129.0(4) . . . . ?
C14 C15 C151 C156 -50.8(6) . . . . ?
N11 C15 C151 C152 -50.3(6) . . . . ?
C14 C15 C151 C152 129.8(5) . . . . ?
C156 C151 C152 C153 -2.0(6) . . . . ?
C15 C151 C152 C153 177.3(4) . . . . ?
C151 C152 C153 C154 0.0(7) . . . . ?
C152 C153 C154 O1 -178.9(4) . . . . ?
C152 C153 C154 C155 1.8(7) . . . . ?
O1 C154 C155 C156 179.3(4) . . . . ?
C153 C154 C155 C156 -1.5(7) . . . . ?
C152 C151 C156 C155 2.3(6) . . . . ?
C15 C151 C156 C155 -177.1(4) . . . . ?
C154 C155 C156 C151 -0.5(6) . . . . ?
N22 C23 C231 F21 -178.6(4) . . . . ?
C24 C23 C231 F21 5.5(6) . . . . ?
N22 C23 C231 F23 61.0(5) . . . . ?
C24 C23 C231 F23 -114.8(5) . . . . ?
N22 C23 C231 F22 -58.0(5) . . . . ?
C24 C23 C231 F22 126.1(5) . . . . ?
N21 C25 C251 C256 119.1(4) . . . . ?
C24 C25 C251 C256 -62.3(6) . . . . ?
N21 C25 C251 C252 -61.6(6) . . . . ?
C24 C25 C251 C252 117.0(5) . . . . ?
C256 C251 C252 C253 -2.0(6) . . . . ?
C25 C251 C252 C253 178.7(4) . . . . ?
C251 C252 C253 C254 -0.2(7) . . . . ?
C252 C253 C254 O2 -177.6(4) . . . . ?
C252 C253 C254 C255 2.5(7) . . . . ?
O2 C254 C255 C256 177.5(4) . . . . ?
C253 C254 C255 C256 -2.5(7) . . . . ?
C254 C255 C256 C251 0.3(7) . . . . ?
C252 C251 C256 C255 2.0(6) . . . . ?
C25 C251 C256 C255 -178.8(4) . . . . ?
N32 C33 C331 F31 164.6(4) . . . . ?
C34 C33 C331 F31 -14.2(6) . . . . ?
N32 C33 C331 F33 44.6(6) . . . . ?
C34 C33 C331 F33 -134.2(4) . . . . ?
N32 C33 C331 F32 -74.8(5) . . . . ?
C34 C33 C331 F32 106.4(5) . . . . ?
N31 C35 C351 C352 -54.1(6) . . . . ?
C34 C35 C351 C352 127.7(5) . . . . ?
N31 C35 C351 C356 128.5(5) . . . . ?
C34 C35 C351 C356 -49.7(6) . . . . ?
C356 C351 C352 C353 -0.5(6) . . . . ?
C35 C351 C352 C353 -177.9(4) . . . . ?
C351 C352 C353 C354 0.7(7) . . . . ?
C352 C353 C354 O3 179.9(4) . . . . ?
C352 C353 C354 C355 -0.5(7) . . . . ?
O3 C354 C355 C356 179.8(5) . . . . ?
C353 C354 C355 C356 0.2(8) . . . . ?
C354 C355 C356 C351 0.0(8) . . . . ?
C352 C351 C356 C355 0.1(7) . . . . ?
C35 C351 C356 C355 177.7(4) . . . . ?
C14 C15 N11 N12 -1.6(4) . . . . ?
C151 C15 N11 N12 178.5(4) . . . . ?
C14 C15 N11 B1 168.5(4) . . . . ?
C151 C15 N11 B1 -11.4(6) . . . . ?
N21 B1 N11 N12 -60.5(5) . . . . ?
N31 B1 N11 N12 58.7(5) . . . . ?
N21 B1 N11 C15 130.4(4) . . . . ?
N31 B1 N11 C15 -110.4(4) . . . . ?
C14 C13 N12 N11 0.2(5) . . . . ?
C131 C13 N12 N11 179.0(4) . . . . ?
C14 C13 N12 Cu1 -175.1(3) . . . . ?
C131 C13 N12 Cu1 3.7(7) . . . . ?
C15 N11 N12 C13 0.9(4) . . . . ?
B1 N11 N12 C13 -170.0(4) . . . . ?
C15 N11 N12 Cu1 177.5(3) . . . . ?
B1 N11 N12 Cu1 6.7(4) . . . . ?
C24 C25 N21 N22 -0.8(4) . . . . ?
C251 C25 N21 N22 178.0(4) . . . . ?
C24 C25 N21 B1 176.7(4) . . . . ?
C251 C25 N21 B1 -4.5(6) . . . . ?
N31 B1 N21 C25 121.6(4) . . . . ?
N11 B1 N21 C25 -120.2(4) . . . . ?
N31 B1 N21 N22 -61.1(5) . . . . ?
N11 B1 N21 N22 57.1(5) . . . . ?
C24 C23 N22 N21 -0.2(5) . . . . ?
C231 C23 N22 N21 -176.6(3) . . . . ?
C24 C23 N22 Cu1 -172.8(3) . . . . ?
C231 C23 N22 Cu1 10.9(6) . . . . ?
C25 N21 N22 C23 0.6(4) . . . . ?
B1 N21 N22 C23 -177.1(3) . . . . ?
C25 N21 N22 Cu1 175.3(2) . . . . ?
B1 N21 N22 Cu1 -2.5(4) . . . . ?
C34 C35 N31 N32 0.6(5) . . . . ?
C351 C35 N31 N32 -177.9(4) . . . . ?
C34 C35 N31 B1 177.0(4) . . . . ?
C351 C35 N31 B1 -1.5(7) . . . . ?
N21 B1 N31 N32 59.8(5) . . . . ?
N11 B1 N31 N32 -59.4(5) . . . . ?
N21 B1 N31 C35 -116.2(4) . . . . ?
N11 B1 N31 C35 124.5(4) . . . . ?
C34 C33 N32 N31 1.7(5) . . . . ?
C331 C33 N32 N31 -177.2(4) . . . . ?
C34 C33 N32 Cu1 -175.7(3) . . . . ?
C331 C33 N32 Cu1 5.4(7) . . . . ?
C35 N31 N32 C33 -1.4(4) . . . . ?
B1 N31 N32 C33 -178.2(4) . . . . ?
C35 N31 N32 Cu1 176.8(3) . . . . ?
B1 N31 N32 Cu1 0.1(4) . . . . ?
C155 C154 O1 C16 2.5(7) . . . . ?
C153 C154 O1 C16 -176.8(5) . . . . ?
C253 C254 O2 C26 1.3(7) . . . . ?
C255 C254 O2 C26 -178.8(4) . . . . ?
C353 C354 O3 C36 -3.9(7) . . . . ?
C355 C354 O3 C36 176.6(5) . . . . ?
N42 C43 C44 C45 0.0(5) . . . . ?
C431 C43 C44 C45 177.7(4) . . . . ?
C43 C44 C45 N41 -0.1(4) . . . . ?
C43 C44 C45 C451 177.5(4) . . . . ?
N52 C53 C54 C55 0.4(5) . . . . ?
C531 C53 C54 C55 -180.0(4) . . . . ?
C53 C54 C55 N51 0.4(4) . . . . ?
C53 C54 C55 C551 -179.4(4) . . . . ?
N62 C63 C64 C65 -0.6(5) . . . . ?
C631 C63 C64 C65 -179.0(4) . . . . ?
C63 C64 C65 N61 0.7(5) . . . . ?
C63 C64 C65 C651 179.6(4) . . . . ?
N42 C43 C431 F42 -63.3(5) . . . . ?
C44 C43 C431 F42 119.2(5) . . . . ?
N42 C43 C431 F41 176.1(4) . . . . ?
C44 C43 C431 F41 -1.3(6) . . . . ?
N42 C43 C431 F43 57.6(5) . . . . ?
C44 C43 C431 F43 -119.8(5) . . . . ?
N41 C45 C451 C456 128.2(4) . . . . ?
C44 C45 C451 C456 -49.0(6) . . . . ?
N41 C45 C451 C452 -53.7(6) . . . . ?
C44 C45 C451 C452 129.1(5) . . . . ?
C456 C451 C452 C453 -1.6(6) . . . . ?
C45 C451 C452 C453 -179.7(4) . . . . ?
C451 C452 C453 C454 1.3(7) . . . . ?
C452 C453 C454 O4 -179.8(4) . . . . ?
C452 C453 C454 C455 -0.6(7) . . . . ?
O4 C454 C455 C456 179.5(4) . . . . ?
C453 C454 C455 C456 0.2(7) . . . . ?
C454 C455 C456 C451 -0.5(7) . . . . ?
C452 C451 C456 C455 1.2(7) . . . . ?
C45 C451 C456 C455 179.4(4) . . . . ?
N52 C53 C531 F51 -169.3(4) . . . . ?
C54 C53 C531 F51 11.0(6) . . . . ?
N52 C53 C531 F52 -49.0(5) . . . . ?
C54 C53 C531 F52 131.3(4) . . . . ?
N52 C53 C531 F53 70.7(5) . . . . ?
C54 C53 C531 F53 -109.0(5) . . . . ?
N51 C55 C551 C552 -52.4(6) . . . . ?
C54 C55 C551 C552 127.3(5) . . . . ?
N51 C55 C551 C556 126.4(4) . . . . ?
C54 C55 C551 C556 -53.9(6) . . . . ?
C556 C551 C552 C553 -1.6(6) . . . . ?
C55 C551 C552 C553 177.2(4) . . . . ?
C551 C552 C553 C554 0.4(7) . . . . ?
C552 C553 C554 O5 -179.1(4) . . . . ?
C552 C553 C554 C555 0.6(7) . . . . ?
O5 C554 C555 C556 179.3(5) . . . . ?
C553 C554 C555 C556 -0.4(7) . . . . ?
C554 C555 C556 C551 -0.9(6) . . . . ?
C552 C551 C556 C555 1.9(6) . . . . ?
C55 C551 C556 C555 -177.0(4) . . . . ?
N62 C63 C631 F63 54.6(6) . . . . ?
C64 C63 C631 F63 -127.1(5) . . . . ?
N62 C63 C631 F61 174.9(3) . . . . ?
C64 C63 C631 F61 -6.8(6) . . . . ?
N62 C63 C631 F62 -66.5(5) . . . . ?
C64 C63 C631 F62 111.8(5) . . . . ?
N61 C65 C651 C652 -54.7(6) . . . . ?
C64 C65 C651 C652 126.6(5) . . . . ?
N61 C65 C651 C656 125.6(4) . . . . ?
C64 C65 C651 C656 -53.1(6) . . . . ?
C656 C651 C652 C653 -1.9(6) . . . . ?
C65 C651 C652 C653 178.4(4) . . . . ?
C651 C652 C653 C654 -0.1(7) . . . . ?
C652 C653 C654 O6 -176.6(4) . . . . ?
C652 C653 C654 C655 1.7(7) . . . . ?
O6 C654 C655 C656 177.2(4) . . . . ?
C653 C654 C655 C656 -1.3(7) . . . . ?
C654 C655 C656 C651 -0.8(7) . . . . ?
C652 C651 C656 C655 2.3(6) . . . . ?
C65 C651 C656 C655 -178.0(4) . . . . ?
C44 C45 N41 N42 0.1(4) . . . . ?
C451 C45 N41 N42 -177.6(4) . . . . ?
C44 C45 N41 B2 177.9(4) . . . . ?
C451 C45 N41 B2 0.1(6) . . . . ?
N51 B2 N41 C45 120.8(4) . . . . ?
N61 B2 N41 C45 -118.7(4) . . . . ?
N51 B2 N41 N42 -61.7(5) . . . . ?
N61 B2 N41 N42 58.8(5) . . . . ?
C44 C43 N42 N41 0.1(5) . . . . ?
C431 C43 N42 N41 -177.7(4) . . . . ?
C44 C43 N42 Cu2 179.7(13) . . . . ?
C431 C43 N42 Cu2 1.9(14) . . . . ?
C44 C43 N42 Cu2' 177.2(16) . . . . ?
C431 C43 N42 Cu2' -0.6(17) . . . . ?
C45 N41 N42 C43 -0.1(4) . . . . ?
B2 N41 N42 C43 -178.1(3) . . . . ?
C45 N41 N42 Cu2 -179.9(9) . . . . ?
B2 N41 N42 Cu2 2.2(10) . . . . ?
C45 N41 N42 Cu2' -178.0(12) . . . . ?
B2 N41 N42 Cu2' 4.0(12) . . . . ?
C54 C55 N51 N52 -1.0(4) . . . . ?
C551 C55 N51 N52 178.8(4) . . . . ?
C54 C55 N51 B2 170.0(4) . . . . ?
C551 C55 N51 B2 -10.2(6) . . . . ?
N41 B2 N51 N52 55.1(5) . . . . ?
N61 B2 N51 N52 -65.7(4) . . . . ?
N41 B2 N51 C55 -115.2(4) . . . . ?
N61 B2 N51 C55 124.1(4) . . . . ?
C54 C53 N52 N51 -0.9(5) . . . . ?
C531 C53 N52 N51 179.4(4) . . . . ?
C54 C53 N52 Cu2' -175.0(14) . . . . ?
C531 C53 N52 Cu2' 5.3(15) . . . . ?
C54 C53 N52 Cu2 -175.4(11) . . . . ?
C531 C53 N52 Cu2 4.8(13) . . . . ?
C55 N51 N52 C53 1.2(4) . . . . ?
B2 N51 N52 C53 -170.8(3) . . . . ?
C55 N51 N52 Cu2' 176.9(10) . . . . ?
B2 N51 N52 Cu2' 4.9(11) . . . . ?
C55 N51 N52 Cu2 177.4(8) . . . . ?
B2 N51 N52 Cu2 5.4(9) . . . . ?
C64 C65 N61 N62 -0.7(4) . . . . ?
C651 C65 N61 N62 -179.6(4) . . . . ?
C64 C65 N61 B2 172.2(4) . . . . ?
C651 C65 N61 B2 -6.7(6) . . . . ?
N41 B2 N61 C65 124.6(4) . . . . ?
N51 B2 N61 C65 -114.9(4) . . . . ?
N41 B2 N61 N62 -63.0(5) . . . . ?
N51 B2 N61 N62 57.5(5) . . . . ?
C64 C63 N62 N61 0.2(4) . . . . ?
C631 C63 N62 N61 178.7(4) . . . . ?
C64 C63 N62 Cu2 -179.6(12) . . . . ?
C631 C63 N62 Cu2 -1.1(13) . . . . ?
C64 C63 N62 Cu2' -178.0(14) . . . . ?
C631 C63 N62 Cu2' 0.5(15) . . . . ?
C65 N61 N62 C63 0.3(4) . . . . ?
B2 N61 N62 C63 -173.3(3) . . . . ?
C65 N61 N62 Cu2 -179.8(8) . . . . ?
B2 N61 N62 Cu2 6.5(9) . . . . ?
C65 N61 N62 Cu2' 179.1(10) . . . . ?
B2 N61 N62 Cu2' 5.4(10) . . . . ?
C453 C454 O4 C46 -4.7(7) . . . . ?
C455 C454 O4 C46 176.1(5) . . . . ?
C555 C554 O5 C56 5.1(8) . . . . ?
C553 C554 O5 C56 -175.2(6) . . . . ?
C655 C654 O6 C66 -174.3(5) . . . . ?
C653 C654 O6 C66 4.1(7) . . . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1430366'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H16 B Cu F18 N6 O'
_chemical_formula_sum            'C34 H16 B Cu F18 N6 O'
_chemical_formula_weight         940.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.54010(9)
_cell_length_b                   26.17486(19)
_cell_length_c                   19.93841(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.7916(7)
_cell_angle_gamma                90
_cell_volume                     7001.14(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    29314
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      72.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    2.158
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            46290
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         71.899
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13733
_reflns_number_gt                12422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0417P)²+4.8335P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13733
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20254(2) 0.52944(2) 0.31016(2) 0.02142(7) Uani 1 1 d . . . . .
C1 C 0.06995(14) 0.52265(8) 0.30843(10) 0.0297(4) Uani 1 1 d . . . . .
O11 O -0.01240(11) 0.51571(7) 0.30579(9) 0.0480(4) Uani 1 1 d . . . . .
C13 C 0.27489(13) 0.41401(7) 0.31009(9) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.36277(13) 0.38809(7) 0.30395(9) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.3721 0.3522 0.3007 0.029 Uiso 1 1 calc R U . . .
C15 C 0.43366(13) 0.42606(7) 0.30365(9) 0.0207(3) Uani 1 1 d . . . . .
C23 C 0.30849(13) 0.58750(7) 0.44003(9) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.40585(13) 0.59459(7) 0.47095(9) 0.0238(4) Uani 1 1 d . . . . .
H24 H 0.4275 0.6099 0.5136 0.029 Uiso 1 1 calc R U . . .
C25 C 0.46412(13) 0.57434(6) 0.42574(9) 0.0205(3) Uani 1 1 d . . . . .
C33 C 0.25179(12) 0.59080(6) 0.18138(9) 0.0201(3) Uani 1 1 d . . . . .
C34 C 0.33665(13) 0.60420(7) 0.15314(9) 0.0215(3) Uani 1 1 d . . . . .
H34 H 0.3408 0.6252 0.1147 0.026 Uiso 1 1 calc R U . . .
C35 C 0.41368(12) 0.57995(6) 0.19389(8) 0.0194(3) Uani 1 1 d . . . . .
C131 C 0.17312(14) 0.39284(7) 0.31235(9) 0.0263(4) Uani 1 1 d . . . . .
C151 C 0.53956(13) 0.42049(6) 0.29533(9) 0.0204(3) Uani 1 1 d . . . . .
C152 C 0.56368(14) 0.39174(7) 0.24078(9) 0.0242(4) Uani 1 1 d . . . . .
H152 H 0.5120 0.3770 0.2098 0.029 Uiso 1 1 calc R U . . .
C153 C 0.66203(14) 0.38446(7) 0.23137(10) 0.0268(4) Uani 1 1 d . . . . .
H153 H 0.6779 0.3649 0.1941 0.032 Uiso 1 1 calc R U . . .
C154 C 0.73753(14) 0.40589(7) 0.27684(10) 0.0265(4) Uani 1 1 d . . . . .
C155 C 0.71497(14) 0.43462(7) 0.33129(10) 0.0268(4) Uani 1 1 d . . . . .
H155 H 0.7670 0.4494 0.3620 0.032 Uiso 1 1 calc R U . . .
C156 C 0.61651(13) 0.44174(7) 0.34076(9) 0.0242(4) Uani 1 1 d . . . . .
H156 H 0.6011 0.4611 0.3783 0.029 Uiso 1 1 calc R U . . .
C231 C 0.21385(14) 0.60410(7) 0.46414(10) 0.0276(4) Uani 1 1 d . . . . .
C251 C 0.57388(12) 0.57180(6) 0.43176(9) 0.0205(3) Uani 1 1 d . . . . .
C252 C 0.62762(14) 0.55004(7) 0.48951(9) 0.0247(4) Uani 1 1 d . . . . .
H252 H 0.5933 0.5370 0.5243 0.030 Uiso 1 1 calc R U . . .
C253 C 0.73070(14) 0.54735(7) 0.49625(9) 0.0269(4) Uani 1 1 d . . . . .
H253 H 0.7670 0.5326 0.5357 0.032 Uiso 1 1 calc R U . . .
C254 C 0.78069(13) 0.56616(7) 0.44535(10) 0.0267(4) Uani 1 1 d . . . . .
C255 C 0.72797(14) 0.58823(8) 0.38785(10) 0.0281(4) Uani 1 1 d . . . . .
H255 H 0.7625 0.6011 0.3531 0.034 Uiso 1 1 calc R U . . .
C256 C 0.62524(14) 0.59133(7) 0.38145(9) 0.0256(4) Uani 1 1 d . . . . .
H256 H 0.5894 0.6069 0.3425 0.031 Uiso 1 1 calc R U . . .
C257 C 0.89207(15) 0.56160(9) 0.45185(11) 0.0352(5) Uani 1 1 d . . . . .
C331 C 0.14673(13) 0.60600(7) 0.15805(9) 0.0229(4) Uani 1 1 d . . . . .
C351 C 0.52080(12) 0.58056(7) 0.18717(8) 0.0190(3) Uani 1 1 d . . . . .
C352 C 0.56647(13) 0.62745(7) 0.17862(9) 0.0246(4) Uani 1 1 d . . . . .
H352 H 0.5289 0.6581 0.1788 0.029 Uiso 1 1 calc R U . . .
C353 C 0.66615(14) 0.62967(7) 0.16993(10) 0.0265(4) Uani 1 1 d . . . . .
H353 H 0.6966 0.6617 0.1635 0.032 Uiso 1 1 calc R U . . .
C354 C 0.72114(13) 0.58518(7) 0.17071(9) 0.0242(4) Uani 1 1 d . . . . .
C355 C 0.67675(14) 0.53813(7) 0.17917(9) 0.0254(4) Uani 1 1 d . . . . .
H355 H 0.7150 0.5076 0.1799 0.031 Uiso 1 1 calc R U . . .
C356 C 0.57666(13) 0.53590(7) 0.18654(9) 0.0232(4) Uani 1 1 d . . . . .
H356 H 0.5459 0.5037 0.1912 0.028 Uiso 1 1 calc R U . . .
C357 C 0.83045(15) 0.58801(8) 0.16634(11) 0.0312(4) Uani 1 1 d . . . . .
B1 B 0.42710(14) 0.52710(7) 0.30748(10) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.5044(15) 0.5271(7) 0.3060(10) 0.020(5) Uiso 1 1 d . . . . .
N11 N 0.38742(10) 0.47174(5) 0.30971(7) 0.0188(3) Uani 1 1 d . . . . .
N12 N 0.28907(10) 0.46434(6) 0.31330(7) 0.0207(3) Uani 1 1 d . . . . .
N21 N 0.40247(10) 0.55606(5) 0.37137(7) 0.0188(3) Uani 1 1 d . . . . .
N22 N 0.30573(10) 0.56384(6) 0.38055(7) 0.0210(3) Uani 1 1 d . . . . .
N31 N 0.37415(10) 0.55427(5) 0.24324(7) 0.0189(3) Uani 1 1 d . . . . .
N32 N 0.27339(10) 0.56075(5) 0.23535(7) 0.0198(3) Uani 1 1 d . . . . .
F11 F 0.17523(9) 0.34176(4) 0.31430(6) 0.0355(3) Uani 1 1 d . . . . .
F12 F 0.10934(8) 0.40608(5) 0.25741(6) 0.0338(3) Uani 1 1 d . . . . .
F13 F 0.13272(8) 0.40887(5) 0.36596(6) 0.0369(3) Uani 1 1 d . . . . .
C157 C 0.84349(15) 0.39881(8) 0.26553(12) 0.0355(5) Uani 0.742(15) 1 d D U P A
1
F14 F 0.8623(2) 0.34996(13) 0.2507(4) 0.0576(12) Uani 0.742(15) 1 d D U P A 1
F15 F 0.9084(5) 0.4081(2) 0.3217(3) 0.0482(10) Uani 0.742(15) 1 d D U P A 1
F16 F 0.8709(6) 0.4284(3) 0.2186(3) 0.0612(15) Uani 0.742(15) 1 d D U P A 1
C15' C 0.84349(15) 0.39881(8) 0.26553(12) 0.0355(5) Uani 0.258(15) 1 d D U P A
2
F14' F 0.8706(18) 0.4396(6) 0.2303(10) 0.059(3) Uani 0.258(15) 1 d D U P A 2
F15' F 0.8532(6) 0.3635(6) 0.2151(9) 0.057(3) Uani 0.258(15) 1 d D U P A 2
F16' F 0.9056(13) 0.3914(8) 0.3169(8) 0.060(3) Uani 0.258(15) 1 d D U P A 2
F21 F 0.23070(10) 0.62506(7) 0.52440(7) 0.0638(5) Uani 1 1 d . . . . .
F22 F 0.15123(10) 0.56577(5) 0.46872(9) 0.0548(4) Uani 1 1 d . . . . .
F23 F 0.16394(11) 0.63759(6) 0.42280(8) 0.0639(5) Uani 1 1 d . . . . .
F24 F 0.93606(9) 0.57111(7) 0.51387(7) 0.0630(5) Uani 1 1 d . . . . .
F25 F 0.93181(9) 0.59415(5) 0.41049(7) 0.0443(3) Uani 1 1 d . . . . .
F26 F 0.92003(9) 0.51464(5) 0.43564(7) 0.0448(3) Uani 1 1 d . . . . .
F31 F 0.14280(8) 0.64323(5) 0.11239(7) 0.0400(3) Uani 1 1 d . . . . .
F32 F 0.09073(8) 0.56779(4) 0.12987(7) 0.0413(3) Uani 1 1 d . . . . .
F33 F 0.10002(8) 0.62333(5) 0.20846(6) 0.0393(3) Uani 1 1 d . . . . .
F34 F 0.85597(9) 0.62980(5) 0.13394(7) 0.0447(3) Uani 1 1 d . . . . .
F35 F 0.86472(10) 0.54780(6) 0.13687(9) 0.0607(5) Uani 1 1 d . . . . .
F36 F 0.88414(9) 0.59154(6) 0.22831(7) 0.0483(3) Uani 1 1 d . . . . .
Cu2 Cu -0.36713(2) 0.30112(2) 0.03582(2) 0.02287(7) Uani 1 1 d . . . . .
C2 C -0.50025(14) 0.30903(8) 0.03004(12) 0.0336(5) Uani 1 1 d . . . . .
O22 O -0.58245(11) 0.31678(7) 0.02625(12) 0.0605(5) Uani 1 1 d . . . . .
C43 C -0.30240(14) 0.23986(7) -0.08865(9) 0.0237(4) Uani 1 1 d . . . . .
C44 C -0.21359(14) 0.22513(7) -0.11061(9) 0.0254(4) Uani 1 1 d . . . . .
H44 H -0.2051 0.2062 -0.1501 0.030 Uiso 1 1 calc R U . . .
C45 C -0.14024(13) 0.24415(6) -0.06200(9) 0.0221(4) Uani 1 1 d . . . . .
C53 C -0.28019(14) 0.23888(7) 0.16738(10) 0.0250(4) Uani 1 1 d . . . . .
C54 C -0.18657(14) 0.22660(7) 0.20140(10) 0.0265(4) Uani 1 1 d . . . . .
H54 H -0.1716 0.2064 0.2410 0.032 Uiso 1 1 calc R U . . .
C55 C -0.12014(13) 0.25046(7) 0.16464(9) 0.0229(4) Uani 1 1 d . . . . .
C63 C -0.28899(13) 0.41540(7) 0.03582(9) 0.0209(3) Uani 1 1 d . . . . .
C64 C -0.19773(13) 0.44046(7) 0.04066(9) 0.0232(4) Uani 1 1 d . . . . .
H64 H -0.1860 0.4762 0.0411 0.028 Uiso 1 1 calc R U . . .
C65 C -0.12777(13) 0.40155(7) 0.04464(9) 0.0206(3) Uani 1 1 d . . . . .
C431 C -0.40675(14) 0.22642(7) -0.11715(10) 0.0276(4) Uani 1 1 d . . . . .
C451 C -0.03110(13) 0.23738(6) -0.05569(9) 0.0223(4) Uani 1 1 d . . . . .
C452 C 0.02194(14) 0.25388(7) -0.10692(10) 0.0267(4) Uani 1 1 d . . . . .
H452 H -0.0120 0.2705 -0.1457 0.032 Uiso 1 1 calc R U . . .
C453 C 0.12397(15) 0.24618(7) -0.10148(10) 0.0287(4) Uani 1 1 d . . . . .
H453 H 0.1599 0.2574 -0.1365 0.034 Uiso 1 1 calc R U . . .
C454 C 0.17354(14) 0.22202(7) -0.04467(10) 0.0256(4) Uani 1 1 d . . . . .
C455 C 0.12145(14) 0.20541(7) 0.00646(10) 0.0274(4) Uani 1 1 d . . . . .
H455 H 0.1556 0.1889 0.0453 0.033 Uiso 1 1 calc R U . . .
C456 C 0.01966(14) 0.21296(7) 0.00085(10) 0.0269(4) Uani 1 1 d . . . . .
H456 H -0.0160 0.2014 0.0358 0.032 Uiso 1 1 calc R U . . .
C457 C 0.28323(15) 0.21106(8) -0.03895(11) 0.0319(4) Uani 1 1 d . . . . .
C531 C -0.37980(15) 0.22181(8) 0.18256(11) 0.0327(4) Uani 1 1 d . . . . .
C551 C -0.01039(13) 0.25067(7) 0.17631(9) 0.0229(4) Uani 1 1 d . . . . .
C552 C 0.04076(14) 0.20511(7) 0.19310(9) 0.0260(4) Uani 1 1 d . . . . .
H552 H 0.0047 0.1746 0.1984 0.031 Uiso 1 1 calc R U . . .
C553 C 0.14387(14) 0.20433(7) 0.20199(9) 0.0263(4) Uani 1 1 d . . . . .
H553 H 0.1785 0.1734 0.2141 0.032 Uiso 1 1 calc R U . . .
C554 C 0.19678(13) 0.24866(7) 0.19330(9) 0.0255(4) Uani 1 1 d . . . . .
C555 C 0.14684(13) 0.29437(7) 0.17780(9) 0.0250(4) Uani 1 1 d . . . . .
H555 H 0.1832 0.3248 0.1722 0.030 Uiso 1 1 calc R U . . .
C556 C 0.04386(13) 0.29536(7) 0.17049(9) 0.0245(4) Uani 1 1 d . . . . .
H556 H 0.0097 0.3268 0.1614 0.029 Uiso 1 1 calc R U . . .
C557 C 0.30870(14) 0.24783(7) 0.20358(10) 0.0295(4) Uani 1 1 d . . . . .
C631 C -0.39113(13) 0.43783(7) 0.03075(9) 0.0231(4) Uani 1 1 d . . . . .
C651 C -0.01807(12) 0.40712(7) 0.05382(9) 0.0210(3) Uani 1 1 d . . . . .
C652 C 0.02432(13) 0.44272(7) 0.10129(10) 0.0255(4) Uani 1 1 d . . . . .
H652 H -0.0173 0.4622 0.1263 0.031 Uiso 1 1 calc R U . . .
C653 C 0.12692(14) 0.44986(7) 0.11220(10) 0.0265(4) Uani 1 1 d . . . . .
H653 H 0.1554 0.4741 0.1447 0.032 Uiso 1 1 calc R U . . .
C654 C 0.18736(13) 0.42162(7) 0.07570(10) 0.0246(4) Uani 1 1 d . . . . .
C655 C 0.14613(13) 0.38633(7) 0.02791(10) 0.0264(4) Uani 1 1 d . . . . .
H655 H 0.1881 0.3670 0.0030 0.032 Uiso 1 1 calc R U . . .
C656 C 0.04393(13) 0.37928(7) 0.01664(9) 0.0244(4) Uani 1 1 d . . . . .
H656 H 0.0158 0.3554 -0.0165 0.029 Uiso 1 1 calc R U . . .
C657 C 0.29842(14) 0.42794(8) 0.08901(11) 0.0315(4) Uani 1 1 d . . . . .
B2 B -0.13971(14) 0.30022(7) 0.04818(10) 0.0201(4) Uani 1 1 d . . . . .
H2 H -0.0606(15) 0.2980(8) 0.0519(10) 0.024 Uiso 1 1 d . U . . .
N41 N -0.18593(10) 0.26937(5) -0.01479(7) 0.0205(3) Uani 1 1 d . . . . .
N42 N -0.28669(11) 0.26669(6) -0.03139(8) 0.0221(3) Uani 1 1 d . . . . .
N51 N -0.17422(10) 0.27530(6) 0.11178(7) 0.0208(3) Uani 1 1 d . . . . .
N52 N -0.27350(11) 0.26823(6) 0.11386(8) 0.0224(3) Uani 1 1 d . . . . .
N61 N -0.17737(10) 0.35627(5) 0.04203(7) 0.0193(3) Uani 1 1 d . . . . .
N62 N -0.27764(10) 0.36481(6) 0.03697(7) 0.0207(3) Uani 1 1 d . . . . .
F41 F -0.41037(10) 0.20581(6) -0.17817(7) 0.0542(4) Uani 1 1 d . . . . .
F42 F -0.46738(9) 0.26664(4) -0.12274(7) 0.0380(3) Uani 1 1 d . . . . .
F43 F -0.44748(9) 0.19285(5) -0.07881(8) 0.0501(4) Uani 1 1 d . . . . .
F44 F 0.32930(9) 0.24079(6) -0.07924(7) 0.0486(3) Uani 1 1 d . . . . .
F45 F 0.30151(9) 0.16265(5) -0.05512(8) 0.0496(4) Uani 1 1 d . . . . .
F46 F 0.32939(9) 0.21727(5) 0.02405(6) 0.0438(3) Uani 1 1 d . . . . .
F51 F -0.37249(10) 0.19879(6) 0.24280(8) 0.0541(4) Uani 1 1 d . . . . .
F52 F -0.44367(8) 0.26045(5) 0.18378(7) 0.0381(3) Uani 1 1 d . . . . .
F53 F -0.42270(11) 0.18905(6) 0.13675(9) 0.0628(5) Uani 1 1 d . . . . .
F54 F 0.34531(9) 0.20411(5) 0.18264(7) 0.0428(3) Uani 1 1 d . . . . .
F55 F 0.34576(9) 0.25225(5) 0.26926(6) 0.0426(3) Uani 1 1 d . . . . .
F56 F 0.34780(9) 0.28581(5) 0.17158(8) 0.0494(4) Uani 1 1 d . . . . .
F61 F -0.38801(8) 0.48843(4) 0.02799(7) 0.0393(3) Uani 1 1 d . . . . .
F62 F -0.43651(8) 0.42562(5) 0.08445(6) 0.0330(3) Uani 1 1 d . . . . .
F63 F -0.45122(8) 0.42136(5) -0.02363(6) 0.0358(3) Uani 1 1 d . . . . .
F64 F 0.32574(9) 0.47377(6) 0.11340(9) 0.0603(4) Uani 1 1 d . . . . .
F65 F 0.34170(8) 0.42132(5) 0.03361(7) 0.0404(3) Uani 1 1 d . . . . .
F66 F 0.34020(9) 0.39329(6) 0.13343(8) 0.0577(4) Uani 1 1 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 C1 1.7998(19) . ?
Cu1 N22 2.0496(15) . ?
Cu1 N32 2.0505(15) . ?
Cu1 N12 2.0642(15) . ?
C1 O11 1.124(2) . ?
C13 N12 1.332(2) . ?
C13 C14 1.390(2) . ?
C13 C131 1.492(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 N11 1.363(2) . ?
C15 C151 1.473(2) . ?
C23 N22 1.334(2) . ?
C23 C24 1.390(2) . ?
C23 C231 1.493(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 N21 1.362(2) . ?
C25 C251 1.476(2) . ?
C33 N32 1.333(2) . ?
C33 C34 1.391(2) . ?
C33 C331 1.489(2) . ?
C34 C35 1.386(2) . ?
C34 H34 0.9500 . ?
C35 N31 1.360(2) . ?
C35 C351 1.475(2) . ?
C131 F13 1.333(2) . ?
C131 F11 1.338(2) . ?
C131 F12 1.345(2) . ?
C151 C152 1.397(2) . ?
C151 C156 1.400(2) . ?
C152 C153 1.383(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.389(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.388(3) . ?
C154 C157 1.494(3) . ?
C155 C156 1.384(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F21 1.312(2) . ?
C231 F23 1.324(2) . ?
C231 F22 1.325(2) . ?
C251 C256 1.393(3) . ?
C251 C252 1.397(2) . ?
C252 C253 1.386(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.385(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.391(3) . ?
C254 C257 1.501(3) . ?
C255 C256 1.382(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C257 F24 1.321(2) . ?
C257 F26 1.339(3) . ?
C257 F25 1.347(3) . ?
C331 F31 1.330(2) . ?
C331 F32 1.332(2) . ?
C331 F33 1.337(2) . ?
C351 C356 1.393(2) . ?
C351 C352 1.395(2) . ?
C352 C353 1.385(3) . ?
C352 H352 0.9500 . ?
C353 C354 1.381(3) . ?
C353 H353 0.9500 . ?
C354 C355 1.391(3) . ?
C354 C357 1.496(2) . ?
C355 C356 1.384(2) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C357 F35 1.320(2) . ?
C357 F34 1.339(2) . ?
C357 F36 1.349(2) . ?
B1 N11 1.548(2) . ?
B1 N31 1.553(2) . ?
B1 N21 1.557(2) . ?
B1 H1 1.05(2) . ?
N11 N12 1.3571(19) . ?
N21 N22 1.3623(19) . ?
N31 N32 1.3625(19) . ?
C157 F16 1.307(6) . ?
C157 F14 1.344(3) . ?
C157 F15 1.350(5) . ?
Cu2 C2 1.802(2) . ?
Cu2 N42 2.0470(15) . ?
Cu2 N52 2.0578(15) . ?
Cu2 N62 2.0591(15) . ?
C2 O22 1.124(2) . ?
C43 N42 1.333(2) . ?
C43 C44 1.389(3) . ?
C43 C431 1.492(2) . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 N41 1.365(2) . ?
C45 C451 1.477(2) . ?
C53 N52 1.328(2) . ?
C53 C54 1.392(3) . ?
C53 C531 1.490(3) . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 N51 1.364(2) . ?
C55 C551 1.473(2) . ?
C63 N62 1.333(2) . ?
C63 C64 1.391(2) . ?
C63 C631 1.493(2) . ?
C64 C65 1.386(2) . ?
C64 H64 0.9500 . ?
C65 N61 1.360(2) . ?
C65 C651 1.479(2) . ?
C431 F41 1.326(2) . ?
C431 F42 1.330(2) . ?
C431 F43 1.332(2) . ?
C451 C456 1.393(3) . ?
C451 C452 1.395(3) . ?
C452 C453 1.386(3) . ?
C452 H452 0.9500 . ?
C453 C454 1.388(3) . ?
C453 H453 0.9500 . ?
C454 C455 1.386(3) . ?
C454 C457 1.502(3) . ?
C455 C456 1.382(3) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C457 F44 1.333(2) . ?
C457 F46 1.335(2) . ?
C457 F45 1.339(2) . ?
C531 F53 1.328(2) . ?
C531 F52 1.333(2) . ?
C531 F51 1.335(2) . ?
C551 C556 1.394(3) . ?
C551 C552 1.397(2) . ?
C552 C553 1.383(3) . ?
C552 H552 0.9500 . ?
C553 C554 1.387(3) . ?
C553 H553 0.9500 . ?
C554 C555 1.388(3) . ?
C554 C557 1.502(3) . ?
C555 C556 1.383(3) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C557 F56 1.329(2) . ?
C557 F54 1.336(2) . ?
C557 F55 1.342(2) . ?
C631 F61 1.326(2) . ?
C631 F63 1.336(2) . ?
C631 F62 1.343(2) . ?
C651 C652 1.395(2) . ?
C651 C656 1.398(2) . ?
C652 C653 1.389(3) . ?
C652 H652 0.9500 . ?
C653 C654 1.381(3) . ?
C653 H653 0.9500 . ?
C654 C655 1.389(3) . ?
C654 C657 1.500(2) . ?
C655 C656 1.384(2) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
C657 F64 1.328(2) . ?
C657 F65 1.330(2) . ?
C657 F66 1.338(2) . ?
B2 N41 1.551(2) . ?
B2 N61 1.553(2) . ?
B2 N51 1.553(2) . ?
B2 H2 1.07(2) . ?
N41 N42 1.3613(19) . ?
N51 N52 1.3632(19) . ?
N61 N62 1.3661(19) . ?

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
C1 Cu1 N22 129.95(8) . . ?
C1 Cu1 N32 126.11(7) . . ?
N22 Cu1 N32 88.85(6) . . ?
C1 Cu1 N12 118.66(8) . . ?
N22 Cu1 N12 90.60(6) . . ?
N32 Cu1 N12 91.85(6) . . ?
O11 C1 Cu1 176.0(2) . . ?
N12 C13 C14 111.56(15) . . ?
N12 C13 C131 119.60(16) . . ?
C14 C13 C131 128.83(17) . . ?
C15 C14 C13 104.64(16) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N11 C15 C14 107.63(15) . . ?
N11 C15 C151 124.26(15) . . ?
C14 C15 C151 128.06(16) . . ?
N22 C23 C24 111.52(16) . . ?
N22 C23 C231 119.96(16) . . ?
C24 C23 C231 128.48(17) . . ?
C25 C24 C23 104.51(15) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N21 C25 C24 108.14(15) . . ?
N21 C25 C251 123.40(15) . . ?
C24 C25 C251 128.45(16) . . ?
N32 C33 C34 111.87(15) . . ?
N32 C33 C331 120.36(15) . . ?
C34 C33 C331 127.77(16) . . ?
C35 C34 C33 104.15(15) . . ?
C35 C34 H34 127.9 . . ?
C33 C34 H34 127.9 . . ?
N31 C35 C34 108.16(15) . . ?
N31 C35 C351 124.03(15) . . ?
C34 C35 C351 127.81(16) . . ?
F13 C131 F11 107.51(15) . . ?
F13 C131 F12 106.50(15) . . ?
F11 C131 F12 106.86(14) . . ?
F13 C131 C13 112.87(15) . . ?
F11 C131 C13 110.86(16) . . ?
F12 C131 C13 111.92(15) . . ?
C152 C151 C156 119.05(16) . . ?
C152 C151 C15 118.35(16) . . ?
C156 C151 C15 122.58(16) . . ?
C153 C152 C151 120.72(17) . . ?
C153 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C152 C153 C154 119.51(17) . . ?
C152 C153 H153 120.2 . . ?
C154 C153 H153 120.2 . . ?
C155 C154 C153 120.57(17) . . ?
C155 C154 C157 120.20(18) . . ?
C153 C154 C157 119.21(18) . . ?
C156 C155 C154 119.85(17) . . ?
C156 C155 H155 120.1 . . ?
C154 C155 H155 120.1 . . ?
C155 C156 C151 120.29(17) . . ?
C155 C156 H156 119.9 . . ?
C151 C156 H156 119.9 . . ?
F21 C231 F23 107.69(17) . . ?
F21 C231 F22 106.68(17) . . ?
F23 C231 F22 105.49(17) . . ?
F21 C231 C23 111.47(16) . . ?
F23 C231 C23 112.34(16) . . ?
F22 C231 C23 112.78(15) . . ?
C256 C251 C252 119.20(16) . . ?
C256 C251 C25 121.35(16) . . ?
C252 C251 C25 119.44(16) . . ?
C253 C252 C251 120.39(17) . . ?
C253 C252 H252 119.8 . . ?
C251 C252 H252 119.8 . . ?
C254 C253 C252 119.79(17) . . ?
C254 C253 H253 120.1 . . ?
C252 C253 H253 120.1 . . ?
C253 C254 C255 120.29(17) . . ?
C253 C254 C257 119.60(17) . . ?
C255 C254 C257 120.09(18) . . ?
C256 C255 C254 119.88(17) . . ?
C256 C255 H255 120.1 . . ?
C254 C255 H255 120.1 . . ?
C255 C256 C251 120.43(17) . . ?
C255 C256 H256 119.8 . . ?
C251 C256 H256 119.8 . . ?
F24 C257 F26 107.00(18) . . ?
F24 C257 F25 106.67(18) . . ?
F26 C257 F25 106.46(17) . . ?
F24 C257 C254 112.70(17) . . ?
F26 C257 C254 111.47(17) . . ?
F25 C257 C254 112.14(17) . . ?
F31 C331 F32 107.09(15) . . ?
F31 C331 F33 106.66(15) . . ?
F32 C331 F33 105.76(15) . . ?
F31 C331 C33 110.94(15) . . ?
F32 C331 C33 113.33(14) . . ?
F33 C331 C33 112.63(14) . . ?
C356 C351 C352 119.13(16) . . ?
C356 C351 C35 122.24(15) . . ?
C352 C351 C35 118.58(15) . . ?
C353 C352 C351 120.52(16) . . ?
C353 C352 H352 119.7 . . ?
C351 C352 H352 119.7 . . ?
C354 C353 C352 119.75(17) . . ?
C354 C353 H353 120.1 . . ?
C352 C353 H353 120.1 . . ?
C353 C354 C355 120.45(16) . . ?
C353 C354 C357 119.58(17) . . ?
C355 C354 C357 119.87(17) . . ?
C356 C355 C354 119.72(17) . . ?
C356 C355 H355 120.1 . . ?
C354 C355 H355 120.1 . . ?
C355 C356 C351 120.40(16) . . ?
C355 C356 H356 119.8 . . ?
C351 C356 H356 119.8 . . ?
F35 C357 F34 107.90(17) . . ?
F35 C357 F36 106.49(17) . . ?
F34 C357 F36 104.10(16) . . ?
F35 C357 C354 113.37(16) . . ?
F34 C357 C354 112.99(16) . . ?
F36 C357 C354 111.38(16) . . ?
N11 B1 N31 109.22(13) . . ?
N11 B1 N21 108.58(14) . . ?
N31 B1 N21 109.01(14) . . ?
N11 B1 H1 110.6(11) . . ?
N31 B1 H1 109.1(11) . . ?
N21 B1 H1 110.3(11) . . ?
N12 N11 C15 110.20(14) . . ?
N12 N11 B1 118.81(13) . . ?
C15 N11 B1 130.80(14) . . ?
C13 N12 N11 105.96(14) . . ?
C13 N12 Cu1 137.54(12) . . ?
N11 N12 Cu1 115.95(10) . . ?
C25 N21 N22 109.71(14) . . ?
C25 N21 B1 130.24(14) . . ?
N22 N21 B1 119.95(13) . . ?
C23 N22 N21 106.10(14) . . ?
C23 N22 Cu1 138.34(12) . . ?
N21 N22 Cu1 114.90(11) . . ?
C35 N31 N32 109.95(13) . . ?
C35 N31 B1 129.81(14) . . ?
N32 N31 B1 119.69(13) . . ?
C33 N32 N31 105.86(14) . . ?
C33 N32 Cu1 138.58(12) . . ?
N31 N32 Cu1 115.23(10) . . ?
F16 C157 F14 109.0(4) . . ?
F16 C157 F15 105.7(4) . . ?
F14 C157 F15 103.5(3) . . ?
F16 C157 C154 114.0(4) . . ?
F14 C157 C154 111.4(2) . . ?
F15 C157 C154 112.5(3) . . ?
C2 Cu2 N42 128.68(8) . . ?
C2 Cu2 N52 127.21(8) . . ?
N42 Cu2 N52 89.02(6) . . ?
C2 Cu2 N62 119.31(7) . . ?
N42 Cu2 N62 89.95(6) . . ?
N52 Cu2 N62 91.66(6) . . ?
O22 C2 Cu2 176.20(19) . . ?
N42 C43 C44 111.83(16) . . ?
N42 C43 C431 118.92(16) . . ?
C44 C43 C431 129.07(17) . . ?
C45 C44 C43 104.44(16) . . ?
C45 C44 H44 127.8 . . ?
C43 C44 H44 127.8 . . ?
N41 C45 C44 107.93(15) . . ?
N41 C45 C451 122.77(16) . . ?
C44 C45 C451 129.19(16) . . ?
N52 C53 C54 111.61(16) . . ?
N52 C53 C531 119.93(17) . . ?
C54 C53 C531 128.41(18) . . ?
C55 C54 C53 104.60(16) . . ?
C55 C54 H54 127.7 . . ?
C53 C54 H54 127.7 . . ?
N51 C55 C54 107.76(15) . . ?
N51 C55 C551 123.01(16) . . ?
C54 C55 C551 129.23(16) . . ?
N62 C63 C64 111.60(15) . . ?
N62 C63 C631 119.69(15) . . ?
C64 C63 C631 128.71(16) . . ?
C65 C64 C63 104.57(15) . . ?
C65 C64 H64 127.7 . . ?
C63 C64 H64 127.7 . . ?
N61 C65 C64 107.94(15) . . ?
N61 C65 C651 124.97(15) . . ?
C64 C65 C651 127.01(16) . . ?
F41 C431 F42 107.42(16) . . ?
F41 C431 F43 106.96(16) . . ?
F42 C431 F43 105.73(16) . . ?
F41 C431 C43 111.16(17) . . ?
F42 C431 C43 112.78(15) . . ?
F43 C431 C43 112.41(15) . . ?
C456 C451 C452 119.22(17) . . ?
C456 C451 C45 120.14(16) . . ?
C452 C451 C45 120.61(16) . . ?
C453 C452 C451 120.30(17) . . ?
C453 C452 H452 119.9 . . ?
C451 C452 H452 119.9 . . ?
C452 C453 C454 119.78(17) . . ?
C452 C453 H453 120.1 . . ?
C454 C453 H453 120.1 . . ?
C455 C454 C453 120.34(17) . . ?
C455 C454 C457 118.74(17) . . ?
C453 C454 C457 120.85(17) . . ?
C456 C455 C454 119.81(17) . . ?
C456 C455 H455 120.1 . . ?
C454 C455 H455 120.1 . . ?
C455 C456 C451 120.55(17) . . ?
C455 C456 H456 119.7 . . ?
C451 C456 H456 119.7 . . ?
F44 C457 F46 107.37(16) . . ?
F44 C457 F45 106.88(17) . . ?
F46 C457 F45 105.28(17) . . ?
F44 C457 C454 112.43(17) . . ?
F46 C457 C454 112.35(17) . . ?
F45 C457 C454 112.07(16) . . ?
F53 C531 F52 106.14(17) . . ?
F53 C531 F51 107.44(18) . . ?
F52 C531 F51 107.17(16) . . ?
F53 C531 C53 112.17(17) . . ?
F52 C531 C53 112.54(16) . . ?
F51 C531 C53 111.05(17) . . ?
C556 C551 C552 119.12(16) . . ?
C556 C551 C55 121.44(16) . . ?
C552 C551 C55 119.44(16) . . ?
C553 C552 C551 120.15(17) . . ?
C553 C552 H552 119.9 . . ?
C551 C552 H552 119.9 . . ?
C552 C553 C554 120.07(17) . . ?
C552 C553 H553 120.0 . . ?
C554 C553 H553 120.0 . . ?
C553 C554 C555 120.31(17) . . ?
C553 C554 C557 119.98(17) . . ?
C555 C554 C557 119.66(17) . . ?
C556 C555 C554 119.57(17) . . ?
C556 C555 H555 120.2 . . ?
C554 C555 H555 120.2 . . ?
C555 C556 C551 120.70(17) . . ?
C555 C556 H556 119.7 . . ?
C551 C556 H556 119.7 . . ?
F56 C557 F54 107.56(17) . . ?
F56 C557 F55 106.44(16) . . ?
F54 C557 F55 105.86(15) . . ?
F56 C557 C554 112.57(16) . . ?
F54 C557 C554 112.33(16) . . ?
F55 C557 C554 111.65(16) . . ?
F61 C631 F63 107.93(15) . . ?
F61 C631 F62 106.93(15) . . ?
F63 C631 F62 106.02(14) . . ?
F61 C631 C63 111.16(15) . . ?
F63 C631 C63 112.63(14) . . ?
F62 C631 C63 111.84(14) . . ?
C652 C651 C656 119.12(16) . . ?
C652 C651 C65 117.63(16) . . ?
C656 C651 C65 123.24(16) . . ?
C653 C652 C651 120.45(17) . . ?
C653 C652 H652 119.8 . . ?
C651 C652 H652 119.8 . . ?
C654 C653 C652 119.79(17) . . ?
C654 C653 H653 120.1 . . ?
C652 C653 H653 120.1 . . ?
C653 C654 C655 120.39(16) . . ?
C653 C654 C657 119.94(17) . . ?
C655 C654 C657 119.65(17) . . ?
C656 C655 C654 120.02(17) . . ?
C656 C655 H655 120.0 . . ?
C654 C655 H655 120.0 . . ?
C655 C656 C651 120.23(17) . . ?
C655 C656 H656 119.9 . . ?
C651 C656 H656 119.9 . . ?
F64 C657 F65 106.83(17) . . ?
F64 C657 F66 107.33(18) . . ?
F65 C657 F66 105.49(17) . . ?
F64 C657 C654 112.78(17) . . ?
F65 C657 C654 112.50(17) . . ?
F66 C657 C654 111.46(16) . . ?
N41 B2 N61 109.62(14) . . ?
N41 B2 N51 108.02(14) . . ?
N61 B2 N51 109.22(14) . . ?
N41 B2 H2 108.7(11) . . ?
N61 B2 H2 111.9(11) . . ?
N51 B2 H2 109.4(11) . . ?
N42 N41 C45 109.91(14) . . ?
N42 N41 B2 120.31(14) . . ?
C45 N41 B2 129.72(14) . . ?
C43 N42 N41 105.89(14) . . ?
C43 N42 Cu2 139.07(12) . . ?
N41 N42 Cu2 115.01(11) . . ?
N52 N51 C55 109.88(14) . . ?
N52 N51 B2 119.27(14) . . ?
C55 N51 B2 129.91(14) . . ?
C53 N52 N51 106.14(14) . . ?
C53 N52 Cu2 138.37(12) . . ?
N51 N52 Cu2 115.42(11) . . ?
C65 N61 N62 109.94(14) . . ?
C65 N61 B2 131.71(14) . . ?
N62 N61 B2 118.22(13) . . ?
C63 N62 N61 105.95(14) . . ?
C63 N62 Cu2 137.54(12) . . ?
N61 N62 Cu2 116.48(11) . . ?

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
N12 C13 C14 C15 0.1(2) . . . . ?
C131 C13 C14 C15 179.23(18) . . . . ?
C13 C14 C15 N11 0.24(19) . . . . ?
C13 C14 C15 C151 -177.16(17) . . . . ?
N22 C23 C24 C25 1.0(2) . . . . ?
C231 C23 C24 C25 -176.95(18) . . . . ?
C23 C24 C25 N21 -0.42(19) . . . . ?
C23 C24 C25 C251 179.36(17) . . . . ?
N32 C33 C34 C35 0.1(2) . . . . ?
C331 C33 C34 C35 -179.81(17) . . . . ?
C33 C34 C35 N31 -0.38(19) . . . . ?
C33 C34 C35 C351 179.55(16) . . . . ?
N12 C13 C131 F13 -54.1(2) . . . . ?
C14 C13 C131 F13 126.8(2) . . . . ?
N12 C13 C131 F11 -174.78(15) . . . . ?
C14 C13 C131 F11 6.2(3) . . . . ?
N12 C13 C131 F12 66.0(2) . . . . ?
C14 C13 C131 F12 -113.0(2) . . . . ?
N11 C15 C151 C152 -126.52(18) . . . . ?
C14 C15 C151 C152 50.5(3) . . . . ?
N11 C15 C151 C156 55.1(2) . . . . ?
C14 C15 C151 C156 -127.9(2) . . . . ?
C156 C151 C152 C153 -0.3(3) . . . . ?
C15 C151 C152 C153 -178.72(16) . . . . ?
C151 C152 C153 C154 0.2(3) . . . . ?
C152 C153 C154 C155 -0.3(3) . . . . ?
C152 C153 C154 C157 -178.69(18) . . . . ?
C153 C154 C155 C156 0.5(3) . . . . ?
C157 C154 C155 C156 178.88(18) . . . . ?
C154 C155 C156 C151 -0.6(3) . . . . ?
C152 C151 C156 C155 0.5(3) . . . . ?
C15 C151 C156 C155 178.85(17) . . . . ?
N22 C23 C231 F21 177.84(17) . . . . ?
C24 C23 C231 F21 -4.4(3) . . . . ?
N22 C23 C231 F23 -61.2(2) . . . . ?
C24 C23 C231 F23 116.6(2) . . . . ?
N22 C23 C231 F22 57.9(2) . . . . ?
C24 C23 C231 F22 -124.3(2) . . . . ?
N21 C25 C251 C256 54.0(2) . . . . ?
C24 C25 C251 C256 -125.7(2) . . . . ?
N21 C25 C251 C252 -126.91(18) . . . . ?
C24 C25 C251 C252 53.3(3) . . . . ?
C256 C251 C252 C253 -0.8(3) . . . . ?
C25 C251 C252 C253 -179.89(16) . . . . ?
C251 C252 C253 C254 -0.2(3) . . . . ?
C252 C253 C254 C255 0.7(3) . . . . ?
C252 C253 C254 C257 -178.00(18) . . . . ?
C253 C254 C255 C256 -0.1(3) . . . . ?
C257 C254 C255 C256 178.59(18) . . . . ?
C254 C255 C256 C251 -1.0(3) . . . . ?
C252 C251 C256 C255 1.4(3) . . . . ?
C25 C251 C256 C255 -179.53(17) . . . . ?
C253 C254 C257 F24 -40.9(3) . . . . ?
C255 C254 C257 F24 140.4(2) . . . . ?
C253 C254 C257 F26 79.5(2) . . . . ?
C255 C254 C257 F26 -99.2(2) . . . . ?
C253 C254 C257 F25 -161.28(18) . . . . ?
C255 C254 C257 F25 20.0(3) . . . . ?
N32 C33 C331 F31 168.09(15) . . . . ?
C34 C33 C331 F31 -12.0(3) . . . . ?
N32 C33 C331 F32 -71.4(2) . . . . ?
C34 C33 C331 F32 108.5(2) . . . . ?
N32 C33 C331 F33 48.6(2) . . . . ?
C34 C33 C331 F33 -131.52(19) . . . . ?
N31 C35 C351 C356 51.2(2) . . . . ?
C34 C35 C351 C356 -128.7(2) . . . . ?
N31 C35 C351 C352 -131.26(18) . . . . ?
C34 C35 C351 C352 48.8(3) . . . . ?
C356 C351 C352 C353 -0.3(3) . . . . ?
C35 C351 C352 C353 -177.92(16) . . . . ?
C351 C352 C353 C354 -0.9(3) . . . . ?
C352 C353 C354 C355 0.9(3) . . . . ?
C352 C353 C354 C357 -175.59(18) . . . . ?
C353 C354 C355 C356 0.3(3) . . . . ?
C357 C354 C355 C356 176.83(17) . . . . ?
C354 C355 C356 C351 -1.6(3) . . . . ?
C352 C351 C356 C355 1.6(3) . . . . ?
C35 C351 C356 C355 179.09(16) . . . . ?
C353 C354 C357 F35 -150.24(19) . . . . ?
C355 C354 C357 F35 33.2(3) . . . . ?
C353 C354 C357 F34 -27.1(3) . . . . ?
C355 C354 C357 F34 156.37(17) . . . . ?
C353 C354 C357 F36 89.7(2) . . . . ?
C355 C354 C357 F36 -86.9(2) . . . . ?
C14 C15 N11 N12 -0.51(19) . . . . ?
C151 C15 N11 N12 177.01(15) . . . . ?
C14 C15 N11 B1 -175.33(16) . . . . ?
C151 C15 N11 B1 2.2(3) . . . . ?
N31 B1 N11 N12 -61.38(19) . . . . ?
N21 B1 N11 N12 57.38(18) . . . . ?
N31 B1 N11 C15 113.07(18) . . . . ?
N21 B1 N11 C15 -128.17(17) . . . . ?
C14 C13 N12 N11 -0.4(2) . . . . ?
C131 C13 N12 N11 -179.63(15) . . . . ?
C14 C13 N12 Cu1 170.15(13) . . . . ?
C131 C13 N12 Cu1 -9.1(3) . . . . ?
C15 N11 N12 C13 0.56(18) . . . . ?
B1 N11 N12 C13 176.09(14) . . . . ?
C15 N11 N12 Cu1 -172.36(11) . . . . ?
B1 N11 N12 Cu1 3.16(18) . . . . ?
C24 C25 N21 N22 -0.28(19) . . . . ?
C251 C25 N21 N22 179.93(15) . . . . ?
C24 C25 N21 B1 -176.62(16) . . . . ?
C251 C25 N21 B1 3.6(3) . . . . ?
N11 B1 N21 C25 112.56(18) . . . . ?
N31 B1 N21 C25 -128.55(17) . . . . ?
N11 B1 N21 N22 -63.46(18) . . . . ?
N31 B1 N21 N22 55.42(19) . . . . ?
C24 C23 N22 N21 -1.2(2) . . . . ?
C231 C23 N22 N21 176.97(15) . . . . ?
C24 C23 N22 Cu1 168.42(14) . . . . ?
C231 C23 N22 Cu1 -13.4(3) . . . . ?
C25 N21 N22 C23 0.89(18) . . . . ?
B1 N21 N22 C23 177.67(14) . . . . ?
C25 N21 N22 Cu1 -171.51(11) . . . . ?
B1 N21 N22 Cu1 5.27(18) . . . . ?
C34 C35 N31 N32 0.57(19) . . . . ?
C351 C35 N31 N32 -179.37(15) . . . . ?
C34 C35 N31 B1 -170.66(16) . . . . ?
C351 C35 N31 B1 9.4(3) . . . . ?
N11 B1 N31 C35 -127.82(17) . . . . ?
N21 B1 N31 C35 113.69(18) . . . . ?
N11 B1 N31 N32 61.68(19) . . . . ?
N21 B1 N31 N32 -56.81(19) . . . . ?
C34 C33 N32 N31 0.26(19) . . . . ?
C331 C33 N32 N31 -179.85(14) . . . . ?
C34 C33 N32 Cu1 172.93(13) . . . . ?
C331 C33 N32 Cu1 -7.2(3) . . . . ?
C35 N31 N32 C33 -0.51(18) . . . . ?
B1 N31 N32 C33 171.74(14) . . . . ?
C35 N31 N32 Cu1 -175.15(11) . . . . ?
B1 N31 N32 Cu1 -2.90(18) . . . . ?
C155 C154 C157 F16 -100.9(4) . . . . ?
C153 C154 C157 F16 77.6(4) . . . . ?
C155 C154 C157 F14 135.3(4) . . . . ?
C153 C154 C157 F14 -46.3(4) . . . . ?
C155 C154 C157 F15 19.5(4) . . . . ?
C153 C154 C157 F15 -162.0(3) . . . . ?
N42 C43 C44 C45 0.9(2) . . . . ?
C431 C43 C44 C45 -174.06(18) . . . . ?
C43 C44 C45 N41 -0.9(2) . . . . ?
C43 C44 C45 C451 175.28(18) . . . . ?
N52 C53 C54 C55 -0.3(2) . . . . ?
C531 C53 C54 C55 177.20(19) . . . . ?
C53 C54 C55 N51 0.0(2) . . . . ?
C53 C54 C55 C551 -179.48(18) . . . . ?
N62 C63 C64 C65 0.3(2) . . . . ?
C631 C63 C64 C65 179.43(17) . . . . ?
C63 C64 C65 N61 0.10(19) . . . . ?
C63 C64 C65 C651 -176.86(17) . . . . ?
N42 C43 C431 F41 171.76(16) . . . . ?
C44 C43 C431 F41 -13.6(3) . . . . ?
N42 C43 C431 F42 51.0(2) . . . . ?
C44 C43 C431 F42 -134.3(2) . . . . ?
N42 C43 C431 F43 -68.4(2) . . . . ?
C44 C43 C431 F43 106.3(2) . . . . ?
N41 C45 C451 C456 57.8(2) . . . . ?
C44 C45 C451 C456 -117.9(2) . . . . ?
N41 C45 C451 C452 -124.17(19) . . . . ?
C44 C45 C451 C452 60.2(3) . . . . ?
C456 C451 C452 C453 -0.2(3) . . . . ?
C45 C451 C452 C453 -178.26(17) . . . . ?
C451 C452 C453 C454 -0.1(3) . . . . ?
C452 C453 C454 C455 0.2(3) . . . . ?
C452 C453 C454 C457 177.19(18) . . . . ?
C453 C454 C455 C456 0.0(3) . . . . ?
C457 C454 C455 C456 -177.03(17) . . . . ?
C454 C455 C456 C451 -0.3(3) . . . . ?
C452 C451 C456 C455 0.4(3) . . . . ?
C45 C451 C456 C455 178.50(17) . . . . ?
C455 C454 C457 F44 -161.73(17) . . . . ?
C453 C454 C457 F44 21.3(3) . . . . ?
C455 C454 C457 F46 -40.5(2) . . . . ?
C453 C454 C457 F46 142.53(19) . . . . ?
C455 C454 C457 F45 77.8(2) . . . . ?
C453 C454 C457 F45 -99.2(2) . . . . ?
N52 C53 C531 F53 68.3(2) . . . . ?
C54 C53 C531 F53 -109.0(2) . . . . ?
N52 C53 C531 F52 -51.3(2) . . . . ?
C54 C53 C531 F52 131.4(2) . . . . ?
N52 C53 C531 F51 -171.44(17) . . . . ?
C54 C53 C531 F51 11.2(3) . . . . ?
N51 C55 C551 C556 44.0(3) . . . . ?
C54 C55 C551 C556 -136.6(2) . . . . ?
N51 C55 C551 C552 -135.54(18) . . . . ?
C54 C55 C551 C552 43.9(3) . . . . ?
C556 C551 C552 C553 -1.7(3) . . . . ?
C55 C551 C552 C553 177.83(17) . . . . ?
C551 C552 C553 C554 -0.9(3) . . . . ?
C552 C553 C554 C555 2.1(3) . . . . ?
C552 C553 C554 C557 179.45(17) . . . . ?
C553 C554 C555 C556 -0.5(3) . . . . ?
C557 C554 C555 C556 -177.93(17) . . . . ?
C554 C555 C556 C551 -2.1(3) . . . . ?
C552 C551 C556 C555 3.3(3) . . . . ?
C55 C551 C556 C555 -176.27(17) . . . . ?
C553 C554 C557 F56 157.68(18) . . . . ?
C555 C554 C557 F56 -24.9(3) . . . . ?
C553 C554 C557 F54 36.1(3) . . . . ?
C555 C554 C557 F54 -146.51(18) . . . . ?
C553 C554 C557 F55 -82.7(2) . . . . ?
C555 C554 C557 F55 94.7(2) . . . . ?
N62 C63 C631 F61 -177.90(15) . . . . ?
C64 C63 C631 F61 3.0(3) . . . . ?
N62 C63 C631 F63 -56.6(2) . . . . ?
C64 C63 C631 F63 124.3(2) . . . . ?
N62 C63 C631 F62 62.7(2) . . . . ?
C64 C63 C631 F62 -116.4(2) . . . . ?
N61 C65 C651 C652 -133.30(18) . . . . ?
C64 C65 C651 C652 43.2(3) . . . . ?
N61 C65 C651 C656 47.9(3) . . . . ?
C64 C65 C651 C656 -135.7(2) . . . . ?
C656 C651 C652 C653 -1.0(3) . . . . ?
C65 C651 C652 C653 -179.85(17) . . . . ?
C651 C652 C653 C654 0.1(3) . . . . ?
C652 C653 C654 C655 0.4(3) . . . . ?
C652 C653 C654 C657 -177.93(18) . . . . ?
C653 C654 C655 C656 0.0(3) . . . . ?
C657 C654 C655 C656 178.26(18) . . . . ?
C654 C655 C656 C651 -0.8(3) . . . . ?
C652 C651 C656 C655 1.3(3) . . . . ?
C65 C651 C656 C655 -179.89(17) . . . . ?
C653 C654 C657 F64 -26.6(3) . . . . ?
C655 C654 C657 F64 155.08(19) . . . . ?
C653 C654 C657 F65 -147.55(18) . . . . ?
C655 C654 C657 F65 34.2(3) . . . . ?
C653 C654 C657 F66 94.2(2) . . . . ?
C655 C654 C657 F66 -84.1(2) . . . . ?
C44 C45 N41 N42 0.55(19) . . . . ?
C451 C45 N41 N42 -175.88(15) . . . . ?
C44 C45 N41 B2 -176.39(16) . . . . ?
C451 C45 N41 B2 7.2(3) . . . . ?
N61 B2 N41 N42 -56.6(2) . . . . ?
N51 B2 N41 N42 62.29(19) . . . . ?
N61 B2 N41 C45 120.06(18) . . . . ?
N51 B2 N41 C45 -121.04(18) . . . . ?
C44 C43 N42 N41 -0.6(2) . . . . ?
C431 C43 N42 N41 174.95(15) . . . . ?
C44 C43 N42 Cu2 -178.40(14) . . . . ?
C431 C43 N42 Cu2 -2.9(3) . . . . ?
C45 N41 N42 C43 0.00(19) . . . . ?
B2 N41 N42 C43 177.28(15) . . . . ?
C45 N41 N42 Cu2 178.44(11) . . . . ?
B2 N41 N42 Cu2 -4.29(19) . . . . ?
C54 C55 N51 N52 0.3(2) . . . . ?
C551 C55 N51 N52 179.81(15) . . . . ?
C54 C55 N51 B2 -168.29(17) . . . . ?
C551 C55 N51 B2 11.2(3) . . . . ?
N41 B2 N51 N52 -53.91(19) . . . . ?
N61 B2 N51 N52 65.25(19) . . . . ?
N41 B2 N51 C55 113.78(19) . . . . ?
N61 B2 N51 C55 -127.06(18) . . . . ?
C54 C53 N52 N51 0.5(2) . . . . ?
C531 C53 N52 N51 -177.26(16) . . . . ?
C54 C53 N52 Cu2 177.16(14) . . . . ?
C531 C53 N52 Cu2 -0.6(3) . . . . ?
C55 N51 N52 C53 -0.48(19) . . . . ?
B2 N51 N52 C53 169.51(15) . . . . ?
C55 N51 N52 Cu2 -178.04(11) . . . . ?
B2 N51 N52 Cu2 -8.05(18) . . . . ?
C64 C65 N61 N62 -0.44(19) . . . . ?
C651 C65 N61 N62 176.59(15) . . . . ?
C64 C65 N61 B2 -176.16(17) . . . . ?
C651 C65 N61 B2 0.9(3) . . . . ?
N41 B2 N61 C65 -125.08(18) . . . . ?
N51 B2 N61 C65 116.76(19) . . . . ?
N41 B2 N61 N62 59.49(19) . . . . ?
N51 B2 N61 N62 -58.67(19) . . . . ?
C64 C63 N62 N61 -0.6(2) . . . . ?
C631 C63 N62 N61 -179.79(15) . . . . ?
C64 C63 N62 Cu2 177.38(13) . . . . ?
C631 C63 N62 Cu2 -1.9(3) . . . . ?
C65 N61 N62 C63 0.61(18) . . . . ?
B2 N61 N62 C63 176.98(15) . . . . ?
C65 N61 N62 Cu2 -177.83(11) . . . . ?
B2 N61 N62 Cu2 -1.46(18) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1430367'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H16 B Cl3 Cu F9 N6 O'
_chemical_formula_sum            'C31 H16 B Cl3 Cu F9 N6 O'
_chemical_formula_weight         840.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.7585(2)
_cell_length_b                   15.10355(13)
_cell_length_c                   17.27070(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.8056(9)
_cell_angle_gamma                90
_cell_volume                     6607.32(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    23058
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      72.03

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            47458
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         71.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12945
_reflns_number_gt                11966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0471P)²+1.8819P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12945
_refine_ls_number_parameters     944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71423(2) 0.25328(2) 0.42200(3) 0.01727(9) Uani 1 1 d . . . . .
Cl1 Cl 1.07724(2) 0.45768(5) 0.67708(4) 0.03266(16) Uani 1 1 d . . . . .
Cl2 Cl 1.07254(2) 0.06313(5) 0.69373(5) 0.03988(18) Uani 1 1 d . . . . .
Cl3 Cl 1.02480(3) 0.26181(5) 0.89837(5) 0.03628(17) Uani 1 1 d . . . . .
C1 C 0.64664(12) 0.26191(18) 0.3569(2) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.77126(9) 0.42734(16) 0.38834(15) 0.0177(5) Uani 1 1 d . . . . .
C14 C 0.82137(9) 0.46514(16) 0.41657(15) 0.0189(5) Uani 1 1 d . . . . .
H14 H 0.8324 0.5203 0.4012 0.023 Uiso 1 1 calc R U . . .
C15 C 0.85166(10) 0.40390(15) 0.47234(15) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.77054(9) 0.07939(16) 0.38528(15) 0.0187(5) Uani 1 1 d . . . . .
C24 C 0.82096(10) 0.04260(16) 0.41373(16) 0.0208(5) Uani 1 1 d . . . . .
H24 H 0.8330 -0.0105 0.3962 0.025 Uiso 1 1 calc R U . . .
C25 C 0.84934(9) 0.10097(16) 0.47326(15) 0.0175(4) Uani 1 1 d . . . . .
C33 C 0.71779(11) 0.25187(13) 0.60843(18) 0.0186(5) Uani 1 1 d . . . . .
C34 C 0.75715(12) 0.25334(14) 0.68483(18) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.7529 0.2517 0.7373 0.026 Uiso 1 1 calc R U . . .
C35 C 0.80366(11) 0.25769(14) 0.66655(17) 0.0180(5) Uani 1 1 d . . . . .
C131 C 0.72217(10) 0.46609(17) 0.33099(17) 0.0248(5) Uani 1 1 d . . . . .
C151 C 0.90714(9) 0.41325(16) 0.52346(15) 0.0181(4) Uani 1 1 d . . . . .
C152 C 0.92438(8) 0.49668(15) 0.55654(14) 0.0216(5) Uani 1 1 d . . . . .
H152 H 0.9000 0.5445 0.5466 0.026 Uiso 1 1 calc R U . . .
C153 C 0.97667(9) 0.51056(16) 0.60384(15) 0.0246(5) Uani 1 1 d . . . . .
H153 H 0.9882 0.5672 0.6266 0.029 Uiso 1 1 calc R U . . .
C154 C 1.01164(9) 0.44043(17) 0.61710(15) 0.0230(5) Uani 1 1 d . . . . .
C155 C 0.99625(9) 0.35734(17) 0.58516(15) 0.0242(5) Uani 1 1 d . . . . .
H155 H 1.0209 0.3100 0.5953 0.029 Uiso 1 1 calc R U . . .
C156 C 0.94373(8) 0.34425(15) 0.53774(14) 0.0212(4) Uani 1 1 d . . . . .
H156 H 0.9327 0.2875 0.5148 0.025 Uiso 1 1 calc R U . . .
C231 C 0.72204(10) 0.04115(17) 0.32499(17) 0.0247(5) Uani 1 1 d . . . . .
C251 C 0.90460(9) 0.09433(15) 0.52822(16) 0.0186(5) Uani 1 1 d . . . . .
C252 C 0.94612(9) 0.10035(17) 0.49669(15) 0.0267(5) Uani 1 1 d . . . . .
H252 H 0.9390 0.1100 0.4398 0.032 Uiso 1 1 calc R U . . .
C253 C 0.99810(9) 0.09243(18) 0.54784(17) 0.0300(5) Uani 1 1 d . . . . .
H253 H 1.0265 0.0973 0.5263 0.036 Uiso 1 1 calc R U . . .
C254 C 1.00782(9) 0.07755(17) 0.62962(17) 0.0272(6) Uani 1 1 d . . . . .
C255 C 0.96726(10) 0.0724(2) 0.66289(16) 0.0334(6) Uani 1 1 d . . . . .
H255 H 0.9747 0.0630 0.7199 0.040 Uiso 1 1 calc R U . . .
C256 C 0.91544(9) 0.08100(18) 0.61155(15) 0.0292(5) Uani 1 1 d . . . . .
H256 H 0.8873 0.0778 0.6337 0.035 Uiso 1 1 calc R U . . .
C331 C 0.65935(12) 0.24853(14) 0.5907(2) 0.0216(6) Uani 1 1 d . . . . .
C351 C 0.85827(10) 0.26106(16) 0.72384(16) 0.0190(5) Uani 1 1 d . . . . .
C352 C 0.87458(9) 0.19648(17) 0.78436(14) 0.0231(5) Uani 1 1 d . . . . .
H352 H 0.8506 0.1518 0.7887 0.028 Uiso 1 1 calc R U . . .
C353 C 0.92596(9) 0.19746(18) 0.83833(14) 0.0261(5) Uani 1 1 d . . . . .
H353 H 0.9372 0.1537 0.8798 0.031 Uiso 1 1 calc R U . . .
C354 C 0.96040(11) 0.26197(18) 0.83141(18) 0.0261(6) Uani 1 1 d . . . . .
C355 C 0.94488(9) 0.32801(17) 0.77209(14) 0.0266(5) Uani 1 1 d . . . . .
H355 H 0.9690 0.3726 0.7682 0.032 Uiso 1 1 calc R U . . .
C356 C 0.89350(9) 0.32703(16) 0.71900(13) 0.0230(5) Uani 1 1 d . . . . .
H356 H 0.8821 0.3720 0.6787 0.028 Uiso 1 1 calc R U . . .
B1 B 0.82914(12) 0.25256(14) 0.53186(19) 0.0156(6) Uani 1 1 d . . . . .
H1 H 0.8695(14) 0.2529(16) 0.572(2) 0.019 Uiso 1 1 d . U . . .
N11 N 0.81962(8) 0.33441(12) 0.47450(12) 0.0155(4) Uani 1 1 d . . . . .
N12 N 0.77012(8) 0.34830(13) 0.42282(12) 0.0171(4) Uani 1 1 d . . . . .
N21 N 0.81660(8) 0.16804(13) 0.47822(12) 0.0156(4) Uani 1 1 d . . . . .
N22 N 0.76770(8) 0.15499(13) 0.42362(12) 0.0167(4) Uani 1 1 d . . . . .
N31 N 0.79174(9) 0.25757(12) 0.58380(15) 0.0160(4) Uani 1 1 d . . . . .
N32 N 0.73845(9) 0.25433(11) 0.54777(15) 0.0171(4) Uani 1 1 d . . . . .
O11 O 0.60412(10) 0.26986(18) 0.31790(18) 0.0511(6) Uani 1 1 d . . . . .
F11 F 0.73136(7) 0.54514(11) 0.30453(11) 0.0354(4) Uani 1 1 d . . . . .
F12 F 0.68537(7) 0.47894(15) 0.36722(13) 0.0483(5) Uani 1 1 d . . . . .
F13 F 0.69986(8) 0.41558(12) 0.26625(12) 0.0474(5) Uani 1 1 d . . . . .
F21 F 0.69951(8) 0.09470(12) 0.26334(13) 0.0524(6) Uani 1 1 d . . . . .
F22 F 0.68520(8) 0.02236(16) 0.35954(13) 0.0522(6) Uani 1 1 d . . . . .
F23 F 0.73270(7) -0.03451(11) 0.29507(12) 0.0378(4) Uani 1 1 d . . . . .
F31 F 0.63758(7) 0.17792(12) 0.54824(15) 0.0459(5) Uani 1 1 d . . . . .
F32 F 0.63517(7) 0.31763(13) 0.54716(15) 0.0468(5) Uani 1 1 d . . . . .
F33 F 0.64740(9) 0.24854(16) 0.65888(15) 0.0582(8) Uani 1 1 d . . . . .
Cu2 Cu 0.21455(2) 0.24906(2) 0.29191(3) 0.01693(9) Uani 1 1 d . . . . .
Cl4 Cl 0.57536(2) 0.06735(5) 0.37683(5) 0.03981(18) Uani 1 1 d . . . . .
Cl5 Cl 0.52537(3) 0.26696(5) 0.12756(5) 0.03616(16) Uani 1 1 d . . . . .
Cl6 Cl 0.57526(2) 0.46353(4) 0.40169(4) 0.03138(15) Uani 1 1 d . . . . .
C2 C 0.14689(13) 0.24331(16) 0.2898(2) 0.0256(6) Uani 1 1 d . . . . .
C43 C 0.27316(10) 0.07579(16) 0.38222(15) 0.0203(5) Uani 1 1 d . . . . .
C44 C 0.32407(10) 0.04128(17) 0.40447(16) 0.0224(5) Uani 1 1 d . . . . .
H44 H 0.3370 -0.0115 0.4341 0.027 Uiso 1 1 calc R U . . .
C45 C 0.35143(9) 0.10148(16) 0.37344(14) 0.0179(5) Uani 1 1 d . . . . .
C53 C 0.21805(11) 0.25667(14) 0.10900(18) 0.0184(5) Uani 1 1 d . . . . .
C54 C 0.25709(11) 0.26079(16) 0.07180(18) 0.0217(5) Uani 1 1 d . . . . .
H54 H 0.2526 0.2618 0.0149 0.026 Uiso 1 1 calc R U . . .
C55 C 0.30372(11) 0.26300(15) 0.13599(17) 0.0184(5) Uani 1 1 d . . . . .
C63 C 0.26960(9) 0.42305(16) 0.38546(14) 0.0175(4) Uani 1 1 d . . . . .
C64 C 0.31898(9) 0.46285(16) 0.40705(15) 0.0184(5) Uani 1 1 d . . . . .
H64 H 0.3294 0.5179 0.4340 0.022 Uiso 1 1 calc R U . . .
C65 C 0.34961(9) 0.40389(16) 0.38035(14) 0.0170(5) Uani 1 1 d . . . . .
C431 C 0.22509(11) 0.03420(18) 0.39258(17) 0.0255(5) Uani 1 1 d . . . . .
C451 C 0.40714(9) 0.09662(15) 0.37420(16) 0.0197(5) Uani 1 1 d . . . . .
C452 C 0.44840(9) 0.09933(16) 0.44756(14) 0.0255(5) Uani 1 1 d . . . . .
H452 H 0.4411 0.1060 0.4975 0.031 Uiso 1 1 calc R U . . .
C453 C 0.50079(9) 0.09229(17) 0.44850(16) 0.0297(5) Uani 1 1 d . . . . .
H453 H 0.5290 0.0948 0.4987 0.036 Uiso 1 1 calc R U . . .
C454 C 0.51081(9) 0.08174(17) 0.37578(17) 0.0266(5) Uani 1 1 d . . . . .
C455 C 0.46999(10) 0.08036(19) 0.30185(16) 0.0328(6) Uani 1 1 d . . . . .
H455 H 0.4774 0.0741 0.2519 0.039 Uiso 1 1 calc R U . . .
C456 C 0.41856(9) 0.08815(18) 0.30128(15) 0.0282(5) Uani 1 1 d . . . . .
H456 H 0.3906 0.0877 0.2507 0.034 Uiso 1 1 calc R U . . .
C531 C 0.15954(12) 0.25457(15) 0.06853(19) 0.0221(6) Uani 1 1 d . . . . .
C551 C 0.35853(10) 0.26666(16) 0.13430(15) 0.0185(5) Uani 1 1 d . . . . .
C552 C 0.37503(9) 0.20226(17) 0.09001(14) 0.0231(5) Uani 1 1 d . . . . .
H552 H 0.3510 0.1579 0.0612 0.028 Uiso 1 1 calc R U . . .
C553 C 0.42640(9) 0.20279(18) 0.08794(14) 0.0259(5) Uani 1 1 d . . . . .
H553 H 0.4378 0.1589 0.0580 0.031 Uiso 1 1 calc R U . . .
C554 C 0.46092(10) 0.26789(19) 0.12997(18) 0.0249(5) Uani 1 1 d . . . . .
C555 C 0.44545(9) 0.33355(17) 0.17333(14) 0.0254(5) Uani 1 1 d . . . . .
H555 H 0.4696 0.3781 0.2014 0.030 Uiso 1 1 calc R U . . .
C556 C 0.39368(9) 0.33291(15) 0.17482(14) 0.0216(4) Uani 1 1 d . . . . .
H556 H 0.3822 0.3779 0.2036 0.026 Uiso 1 1 calc R U . . .
C631 C 0.22012(10) 0.45852(17) 0.39570(17) 0.0234(5) Uani 1 1 d . . . . .
C651 C 0.40537(9) 0.41503(16) 0.38516(15) 0.0173(4) Uani 1 1 d . . . . .
C652 C 0.42207(8) 0.49918(15) 0.37020(14) 0.0208(4) Uani 1 1 d . . . . .
H652 H 0.3975 0.5466 0.3562 0.025 Uiso 1 1 calc R U . . .
C653 C 0.47436(9) 0.51407(16) 0.37557(14) 0.0234(5) Uani 1 1 d . . . . .
H653 H 0.4855 0.5713 0.3653 0.028 Uiso 1 1 calc R U . . .
C654 C 0.51003(9) 0.44485(17) 0.39598(15) 0.0226(5) Uani 1 1 d . . . . .
C655 C 0.49495(8) 0.36083(16) 0.41159(14) 0.0223(4) Uani 1 1 d . . . . .
H655 H 0.5199 0.3140 0.4257 0.027 Uiso 1 1 calc R U . . .
C656 C 0.44249(8) 0.34606(15) 0.40621(13) 0.0203(4) Uani 1 1 d . . . . .
H656 H 0.4317 0.2887 0.4169 0.024 Uiso 1 1 calc R U . . .
B2 B 0.32946(12) 0.25372(15) 0.29692(19) 0.0144(5) Uani 1 1 d . . . . .
H2 H 0.3677(13) 0.2555(16) 0.296(2) 0.017 Uiso 1 1 d . U . . .
N41 N 0.31824(7) 0.16747(13) 0.33648(12) 0.0156(4) Uani 1 1 d . . . . .
N42 N 0.26917(8) 0.15199(13) 0.34188(12) 0.0166(4) Uani 1 1 d . . . . .
N51 N 0.29165(8) 0.26001(12) 0.20704(14) 0.0153(4) Uani 1 1 d . . . . .
N52 N 0.23843(9) 0.25624(11) 0.19044(15) 0.0162(4) Uani 1 1 d . . . . .
N61 N 0.31889(7) 0.33383(13) 0.34571(12) 0.0149(4) Uani 1 1 d . . . . .
N62 N 0.26891(8) 0.34537(13) 0.34880(12) 0.0161(4) Uani 1 1 d . . . . .
O22 O 0.10461(10) 0.23759(17) 0.2878(2) 0.0514(7) Uani 1 1 d . . . . .
F41 F 0.23677(8) -0.04025(12) 0.43516(14) 0.0437(5) Uani 1 1 d . . . . .
F42 F 0.18968(8) 0.01224(15) 0.32062(12) 0.0489(5) Uani 1 1 d . . . . .
F43 F 0.19986(8) 0.08682(12) 0.42941(15) 0.0471(5) Uani 1 1 d . . . . .
F51 F 0.14747(9) 0.25107(16) -0.01213(14) 0.0589(8) Uani 1 1 d . . . . .
F52 F 0.13536(7) 0.32386(13) 0.08588(15) 0.0487(5) Uani 1 1 d . . . . .
F53 F 0.13718(7) 0.18443(13) 0.09023(15) 0.0494(5) Uani 1 1 d . . . . .
F61 F 0.22796(7) 0.53814(10) 0.43053(12) 0.0317(4) Uani 1 1 d . . . . .
F62 F 0.20076(8) 0.40707(12) 0.44141(16) 0.0514(6) Uani 1 1 d . . . . .
F63 F 0.18191(7) 0.46837(16) 0.32433(13) 0.0553(6) Uani 1 1 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 C1 1.800(3) . ?
Cu1 N22 2.056(2) . ?
Cu1 N32 2.057(3) . ?
Cu1 N12 2.069(2) . ?
Cl1 C154 1.746(2) . ?
Cl2 C254 1.743(2) . ?
Cl3 C354 1.738(3) . ?
C1 O11 1.126(4) . ?
C13 N12 1.339(3) . ?
C13 C14 1.393(3) . ?
C13 C131 1.487(3) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 N11 1.363(3) . ?
C15 C151 1.469(3) . ?
C23 N22 1.334(3) . ?
C23 C24 1.394(3) . ?
C23 C231 1.493(3) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 N21 1.360(3) . ?
C25 C251 1.481(3) . ?
C33 N32 1.333(4) . ?
C33 C34 1.398(4) . ?
C33 C331 1.494(4) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 N31 1.360(4) . ?
C35 C351 1.478(4) . ?
C131 F13 1.326(3) . ?
C131 F11 1.329(3) . ?
C131 F12 1.340(3) . ?
C151 C156 1.396(3) . ?
C151 C152 1.399(3) . ?
C152 C153 1.390(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.383(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.379(4) . ?
C155 C156 1.394(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F21 1.318(3) . ?
C231 F23 1.323(3) . ?
C231 F22 1.337(3) . ?
C251 C256 1.388(4) . ?
C251 C252 1.389(3) . ?
C252 C253 1.392(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.370(4) . ?
C253 H253 0.9500 . ?
C254 C255 1.384(4) . ?
C255 C256 1.390(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C331 F33 1.316(4) . ?
C331 F31 1.319(3) . ?
C331 F32 1.326(3) . ?
C351 C356 1.393(3) . ?
C351 C352 1.393(3) . ?
C352 C353 1.390(3) . ?
C352 H352 0.9500 . ?
C353 C354 1.373(4) . ?
C353 H353 0.9500 . ?
C354 C355 1.394(4) . ?
C355 C356 1.385(3) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
B1 N31 1.546(4) . ?
B1 N21 1.549(3) . ?
B1 N11 1.553(3) . ?
B1 H1 1.08(4) . ?
N11 N12 1.354(3) . ?
N21 N22 1.358(3) . ?
N31 N32 1.360(3) . ?
Cu2 C2 1.801(3) . ?
Cu2 N52 2.053(3) . ?
Cu2 N42 2.053(2) . ?
Cu2 N62 2.068(2) . ?
Cl4 C454 1.735(2) . ?
Cl5 C554 1.738(3) . ?
Cl6 C654 1.739(2) . ?
C2 O22 1.124(4) . ?
C43 N42 1.332(3) . ?
C43 C44 1.392(3) . ?
C43 C431 1.493(3) . ?
C44 C45 1.379(4) . ?
C44 H44 0.9500 . ?
C45 N41 1.351(3) . ?
C45 C451 1.488(3) . ?
C53 N52 1.335(4) . ?
C53 C54 1.393(4) . ?
C53 C531 1.495(4) . ?
C54 C55 1.377(4) . ?
C54 H54 0.9500 . ?
C55 N51 1.366(4) . ?
C55 C551 1.477(3) . ?
C63 N62 1.331(3) . ?
C63 C64 1.389(3) . ?
C63 C631 1.491(3) . ?
C64 C65 1.386(3) . ?
C64 H64 0.9500 . ?
C65 N61 1.355(3) . ?
C65 C651 1.477(3) . ?
C431 F41 1.325(3) . ?
C431 F43 1.330(3) . ?
C431 F42 1.339(3) . ?
C451 C452 1.387(3) . ?
C451 C456 1.394(4) . ?
C452 C453 1.401(3) . ?
C452 H452 0.9500 . ?
C453 C454 1.375(4) . ?
C453 H453 0.9500 . ?
C454 C455 1.387(4) . ?
C455 C456 1.378(3) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C531 F52 1.315(3) . ?
C531 F51 1.326(4) . ?
C531 F53 1.329(3) . ?
C551 C552 1.394(3) . ?
C551 C556 1.397(3) . ?
C552 C553 1.387(3) . ?
C552 H552 0.9500 . ?
C553 C554 1.384(4) . ?
C553 H553 0.9500 . ?
C554 C555 1.384(4) . ?
C555 C556 1.394(3) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C631 F62 1.326(3) . ?
C631 F61 1.331(3) . ?
C631 F63 1.332(3) . ?
C651 C652 1.399(3) . ?
C651 C656 1.404(3) . ?
C652 C653 1.390(3) . ?
C652 H652 0.9500 . ?
C653 C654 1.383(3) . ?
C653 H653 0.9500 . ?
C654 C655 1.384(3) . ?
C655 C656 1.395(3) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
B2 N41 1.545(3) . ?
B2 N61 1.552(3) . ?
B2 N51 1.559(4) . ?
B2 H2 1.03(3) . ?
N41 N42 1.366(3) . ?
N51 N52 1.360(3) . ?
N61 N62 1.367(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
C1 Cu1 N22 127.99(11) . . ?
C1 Cu1 N32 124.75(13) . . ?
N22 Cu1 N32 90.58(8) . . ?
C1 Cu1 N12 122.17(11) . . ?
N22 Cu1 N12 90.14(9) . . ?
N32 Cu1 N12 90.37(8) . . ?
O11 C1 Cu1 177.4(3) . . ?
N12 C13 C14 111.5(2) . . ?
N12 C13 C131 120.4(2) . . ?
C14 C13 C131 128.0(2) . . ?
C15 C14 C13 104.5(2) . . ?
C15 C14 H14 127.8 . . ?
C13 C14 H14 127.8 . . ?
N11 C15 C14 107.4(2) . . ?
N11 C15 C151 125.5(2) . . ?
C14 C15 C151 127.0(2) . . ?
N22 C23 C24 111.7(2) . . ?
N22 C23 C231 120.1(2) . . ?
C24 C23 C231 128.0(2) . . ?
C25 C24 C23 104.2(2) . . ?
C25 C24 H24 127.9 . . ?
C23 C24 H24 127.9 . . ?
N21 C25 C24 108.2(2) . . ?
N21 C25 C251 122.7(2) . . ?
C24 C25 C251 129.0(2) . . ?
N32 C33 C34 111.3(2) . . ?
N32 C33 C331 120.8(3) . . ?
C34 C33 C331 127.9(3) . . ?
C35 C34 C33 104.2(3) . . ?
C35 C34 H34 127.9 . . ?
C33 C34 H34 127.9 . . ?
N31 C35 C34 108.5(2) . . ?
N31 C35 C351 123.3(2) . . ?
C34 C35 C351 128.2(3) . . ?
F13 C131 F11 108.0(2) . . ?
F13 C131 F12 106.2(2) . . ?
F11 C131 F12 106.0(2) . . ?
F13 C131 C13 113.3(2) . . ?
F11 C131 C13 111.2(2) . . ?
F12 C131 C13 111.7(2) . . ?
C156 C151 C152 118.7(2) . . ?
C156 C151 C15 123.3(2) . . ?
C152 C151 C15 117.9(2) . . ?
C153 C152 C151 120.8(2) . . ?
C153 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C154 C153 C152 118.8(2) . . ?
C154 C153 H153 120.6 . . ?
C152 C153 H153 120.6 . . ?
C155 C154 C153 122.1(2) . . ?
C155 C154 Cl1 119.10(19) . . ?
C153 C154 Cl1 118.76(19) . . ?
C154 C155 C156 118.6(2) . . ?
C154 C155 H155 120.7 . . ?
C156 C155 H155 120.7 . . ?
C155 C156 C151 121.0(2) . . ?
C155 C156 H156 119.5 . . ?
C151 C156 H156 119.5 . . ?
F21 C231 F23 108.3(2) . . ?
F21 C231 F22 106.2(2) . . ?
F23 C231 F22 105.9(2) . . ?
F21 C231 C23 113.2(2) . . ?
F23 C231 C23 111.0(2) . . ?
F22 C231 C23 111.8(2) . . ?
C256 C251 C252 119.3(2) . . ?
C256 C251 C25 120.4(2) . . ?
C252 C251 C25 120.3(2) . . ?
C251 C252 C253 120.5(2) . . ?
C251 C252 H252 119.7 . . ?
C253 C252 H252 119.7 . . ?
C254 C253 C252 119.2(2) . . ?
C254 C253 H253 120.4 . . ?
C252 C253 H253 120.4 . . ?
C253 C254 C255 121.6(2) . . ?
C253 C254 Cl2 119.7(2) . . ?
C255 C254 Cl2 118.7(2) . . ?
C254 C255 C256 118.9(2) . . ?
C254 C255 H255 120.5 . . ?
C256 C255 H255 120.5 . . ?
C251 C256 C255 120.5(2) . . ?
C251 C256 H256 119.8 . . ?
C255 C256 H256 119.8 . . ?
F33 C331 F31 107.8(2) . . ?
F33 C331 F32 107.0(2) . . ?
F31 C331 F32 105.9(3) . . ?
F33 C331 C33 110.9(3) . . ?
F31 C331 C33 112.8(2) . . ?
F32 C331 C33 112.1(2) . . ?
C356 C351 C352 119.4(2) . . ?
C356 C351 C35 121.8(2) . . ?
C352 C351 C35 118.8(2) . . ?
C353 C352 C351 119.9(2) . . ?
C353 C352 H352 120.0 . . ?
C351 C352 H352 120.0 . . ?
C354 C353 C352 119.7(2) . . ?
C354 C353 H353 120.1 . . ?
C352 C353 H353 120.1 . . ?
C353 C354 C355 121.5(2) . . ?
C353 C354 Cl3 119.4(2) . . ?
C355 C354 Cl3 119.1(2) . . ?
C356 C355 C354 118.4(2) . . ?
C356 C355 H355 120.8 . . ?
C354 C355 H355 120.8 . . ?
C355 C356 C351 121.0(2) . . ?
C355 C356 H356 119.5 . . ?
C351 C356 H356 119.5 . . ?
N31 B1 N21 109.4(2) . . ?
N31 B1 N11 109.12(19) . . ?
N21 B1 N11 108.4(2) . . ?
N31 B1 H1 109.5(19) . . ?
N21 B1 H1 111.3(15) . . ?
N11 B1 H1 109.1(15) . . ?
N12 N11 C15 110.66(19) . . ?
N12 N11 B1 117.91(19) . . ?
C15 N11 B1 130.9(2) . . ?
C13 N12 N11 105.88(19) . . ?
C13 N12 Cu1 137.34(17) . . ?
N11 N12 Cu1 116.64(14) . . ?
N22 N21 C25 110.14(19) . . ?
N22 N21 B1 120.6(2) . . ?
C25 N21 B1 129.2(2) . . ?
C23 N22 N21 105.82(19) . . ?
C23 N22 Cu1 139.63(17) . . ?
N21 N22 Cu1 114.53(14) . . ?
C35 N31 N32 109.7(2) . . ?
C35 N31 B1 129.3(2) . . ?
N32 N31 B1 120.8(2) . . ?
C33 N32 N31 106.3(2) . . ?
C33 N32 Cu1 139.48(19) . . ?
N31 N32 Cu1 114.22(18) . . ?
C2 Cu2 N52 124.93(13) . . ?
C2 Cu2 N42 123.28(10) . . ?
N52 Cu2 N42 91.22(8) . . ?
C2 Cu2 N62 126.32(10) . . ?
N52 Cu2 N62 90.20(8) . . ?
N42 Cu2 N62 90.36(9) . . ?
O22 C2 Cu2 178.3(3) . . ?
N42 C43 C44 112.0(2) . . ?
N42 C43 C431 120.0(2) . . ?
C44 C43 C431 127.9(2) . . ?
C45 C44 C43 103.9(2) . . ?
C45 C44 H44 128.0 . . ?
C43 C44 H44 128.0 . . ?
N41 C45 C44 108.6(2) . . ?
N41 C45 C451 123.0(2) . . ?
C44 C45 C451 128.3(2) . . ?
N52 C53 C54 112.0(2) . . ?
N52 C53 C531 120.2(3) . . ?
C54 C53 C531 127.8(3) . . ?
C55 C54 C53 104.4(2) . . ?
C55 C54 H54 127.8 . . ?
C53 C54 H54 127.8 . . ?
N51 C55 C54 107.9(2) . . ?
N51 C55 C551 122.9(2) . . ?
C54 C55 C551 129.3(2) . . ?
N62 C63 C64 112.1(2) . . ?
N62 C63 C631 119.8(2) . . ?
C64 C63 C631 128.1(2) . . ?
C65 C64 C63 104.2(2) . . ?
C65 C64 H64 127.9 . . ?
C63 C64 H64 127.9 . . ?
N61 C65 C64 108.0(2) . . ?
N61 C65 C651 124.9(2) . . ?
C64 C65 C651 127.1(2) . . ?
F41 C431 F43 107.9(2) . . ?
F41 C431 F42 105.9(2) . . ?
F43 C431 F42 106.0(2) . . ?
F41 C431 C43 111.4(2) . . ?
F43 C431 C43 113.3(2) . . ?
F42 C431 C43 111.8(2) . . ?
C452 C451 C456 119.1(2) . . ?
C452 C451 C45 120.4(2) . . ?
C456 C451 C45 120.5(2) . . ?
C451 C452 C453 120.5(2) . . ?
C451 C452 H452 119.8 . . ?
C453 C452 H452 119.8 . . ?
C454 C453 C452 119.2(2) . . ?
C454 C453 H453 120.4 . . ?
C452 C453 H453 120.4 . . ?
C453 C454 C455 121.0(2) . . ?
C453 C454 Cl4 119.4(2) . . ?
C455 C454 Cl4 119.6(2) . . ?
C456 C455 C454 119.6(2) . . ?
C456 C455 H455 120.2 . . ?
C454 C455 H455 120.2 . . ?
C455 C456 C451 120.7(2) . . ?
C455 C456 H456 119.7 . . ?
C451 C456 H456 119.7 . . ?
F52 C531 F51 107.5(2) . . ?
F52 C531 F53 105.7(3) . . ?
F51 C531 F53 106.6(2) . . ?
F52 C531 C53 113.2(2) . . ?
F51 C531 C53 110.8(3) . . ?
F53 C531 C53 112.6(2) . . ?
C552 C551 C556 119.6(2) . . ?
C552 C551 C55 118.5(2) . . ?
C556 C551 C55 122.0(2) . . ?
C553 C552 C551 120.1(2) . . ?
C553 C552 H552 119.9 . . ?
C551 C552 H552 119.9 . . ?
C554 C553 C552 119.4(2) . . ?
C554 C553 H553 120.3 . . ?
C552 C553 H553 120.3 . . ?
C553 C554 C555 121.8(2) . . ?
C553 C554 Cl5 118.8(2) . . ?
C555 C554 Cl5 119.4(2) . . ?
C554 C555 C556 118.5(2) . . ?
C554 C555 H555 120.7 . . ?
C556 C555 H555 120.7 . . ?
C555 C556 C551 120.5(2) . . ?
C555 C556 H556 119.7 . . ?
C551 C556 H556 119.7 . . ?
F62 C631 F61 107.2(2) . . ?
F62 C631 F63 106.6(2) . . ?
F61 C631 F63 106.2(2) . . ?
F62 C631 C63 113.1(2) . . ?
F61 C631 C63 111.2(2) . . ?
F63 C631 C63 112.1(2) . . ?
C652 C651 C656 118.7(2) . . ?
C652 C651 C65 118.0(2) . . ?
C656 C651 C65 123.2(2) . . ?
C653 C652 C651 120.6(2) . . ?
C653 C652 H652 119.7 . . ?
C651 C652 H652 119.7 . . ?
C654 C653 C652 119.5(2) . . ?
C654 C653 H653 120.3 . . ?
C652 C653 H653 120.3 . . ?
C653 C654 C655 121.5(2) . . ?
C653 C654 Cl6 119.31(19) . . ?
C655 C654 Cl6 119.20(19) . . ?
C654 C655 C656 118.9(2) . . ?
C654 C655 H655 120.5 . . ?
C656 C655 H655 120.5 . . ?
C655 C656 C651 120.8(2) . . ?
C655 C656 H656 119.6 . . ?
C651 C656 H656 119.6 . . ?
N41 B2 N61 108.8(2) . . ?
N41 B2 N51 109.60(19) . . ?
N61 B2 N51 108.65(19) . . ?
N41 B2 H2 111.4(15) . . ?
N61 B2 H2 110.1(16) . . ?
N51 B2 H2 108(2) . . ?
C45 N41 N42 109.96(19) . . ?
C45 N41 B2 129.8(2) . . ?
N42 N41 B2 120.17(19) . . ?
C43 N42 N41 105.48(19) . . ?
C43 N42 Cu2 139.73(17) . . ?
N41 N42 Cu2 114.75(14) . . ?
N52 N51 C55 110.3(2) . . ?
N52 N51 B2 120.4(2) . . ?
C55 N51 B2 129.1(2) . . ?
C53 N52 N51 105.4(2) . . ?
C53 N52 Cu2 140.02(19) . . ?
N51 N52 Cu2 114.53(18) . . ?
C65 N61 N62 110.19(19) . . ?
C65 N61 B2 131.1(2) . . ?
N62 N61 B2 118.21(19) . . ?
C63 N62 N61 105.51(19) . . ?
C63 N62 Cu2 138.25(16) . . ?
N61 N62 Cu2 116.05(14) . . ?

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
N12 C13 C14 C15 -0.6(3) . . . . ?
C131 C13 C14 C15 176.2(2) . . . . ?
C13 C14 C15 N11 0.4(3) . . . . ?
C13 C14 C15 C151 -176.4(2) . . . . ?
N22 C23 C24 C25 0.3(3) . . . . ?
C231 C23 C24 C25 -174.8(2) . . . . ?
C23 C24 C25 N21 -0.2(3) . . . . ?
C23 C24 C25 C251 176.3(2) . . . . ?
N32 C33 C34 C35 0.5(2) . . . . ?
C331 C33 C34 C35 -179.2(2) . . . . ?
C33 C34 C35 N31 -0.7(2) . . . . ?
C33 C34 C35 C351 179.9(2) . . . . ?
N12 C13 C131 F13 -59.1(3) . . . . ?
C14 C13 C131 F13 124.3(3) . . . . ?
N12 C13 C131 F11 179.0(2) . . . . ?
C14 C13 C131 F11 2.4(4) . . . . ?
N12 C13 C131 F12 60.8(3) . . . . ?
C14 C13 C131 F12 -115.8(3) . . . . ?
N11 C15 C151 C156 44.3(4) . . . . ?
C14 C15 C151 C156 -139.4(3) . . . . ?
N11 C15 C151 C152 -138.4(2) . . . . ?
C14 C15 C151 C152 38.0(4) . . . . ?
C156 C151 C152 C153 -1.0(4) . . . . ?
C15 C151 C152 C153 -178.5(2) . . . . ?
C151 C152 C153 C154 0.6(4) . . . . ?
C152 C153 C154 C155 -0.2(4) . . . . ?
C152 C153 C154 Cl1 -179.58(18) . . . . ?
C153 C154 C155 C156 0.3(4) . . . . ?
Cl1 C154 C155 C156 179.66(17) . . . . ?
C154 C155 C156 C151 -0.8(3) . . . . ?
C152 C151 C156 C155 1.1(3) . . . . ?
C15 C151 C156 C155 178.4(2) . . . . ?
N22 C23 C231 F21 59.3(3) . . . . ?
C24 C23 C231 F21 -126.0(3) . . . . ?
N22 C23 C231 F23 -178.6(2) . . . . ?
C24 C23 C231 F23 -3.9(4) . . . . ?
N22 C23 C231 F22 -60.7(3) . . . . ?
C24 C23 C231 F22 114.1(3) . . . . ?
N21 C25 C251 C256 64.9(3) . . . . ?
C24 C25 C251 C256 -111.1(3) . . . . ?
N21 C25 C251 C252 -115.8(3) . . . . ?
C24 C25 C251 C252 68.1(4) . . . . ?
C256 C251 C252 C253 0.5(4) . . . . ?
C25 C251 C252 C253 -178.7(2) . . . . ?
C251 C252 C253 C254 0.8(4) . . . . ?
C252 C253 C254 C255 -1.6(4) . . . . ?
C252 C253 C254 Cl2 177.5(2) . . . . ?
C253 C254 C255 C256 1.1(4) . . . . ?
Cl2 C254 C255 C256 -178.0(2) . . . . ?
C252 C251 C256 C255 -1.0(4) . . . . ?
C25 C251 C256 C255 178.3(2) . . . . ?
C254 C255 C256 C251 0.2(4) . . . . ?
N32 C33 C331 F33 -178.6(2) . . . . ?
C34 C33 C331 F33 1.1(3) . . . . ?
N32 C33 C331 F31 60.4(3) . . . . ?
C34 C33 C331 F31 -119.9(3) . . . . ?
N32 C33 C331 F32 -59.0(3) . . . . ?
C34 C33 C331 F32 120.6(3) . . . . ?
N31 C35 C351 C356 54.0(3) . . . . ?
C34 C35 C351 C356 -126.7(3) . . . . ?
N31 C35 C351 C352 -126.3(3) . . . . ?
C34 C35 C351 C352 53.0(3) . . . . ?
C356 C351 C352 C353 -1.1(4) . . . . ?
C35 C351 C352 C353 179.1(2) . . . . ?
C351 C352 C353 C354 -0.3(4) . . . . ?
C352 C353 C354 C355 1.1(4) . . . . ?
C352 C353 C354 Cl3 -179.2(2) . . . . ?
C353 C354 C355 C356 -0.5(4) . . . . ?
Cl3 C354 C355 C356 179.76(19) . . . . ?
C354 C355 C356 C351 -0.9(4) . . . . ?
C352 C351 C356 C355 1.7(4) . . . . ?
C35 C351 C356 C355 -178.6(2) . . . . ?
C14 C15 N11 N12 -0.2(3) . . . . ?
C151 C15 N11 N12 176.8(2) . . . . ?
C14 C15 N11 B1 -171.8(2) . . . . ?
C151 C15 N11 B1 5.2(4) . . . . ?
N31 B1 N11 N12 -56.8(3) . . . . ?
N21 B1 N11 N12 62.2(3) . . . . ?
N31 B1 N11 C15 114.3(3) . . . . ?
N21 B1 N11 C15 -126.7(2) . . . . ?
C14 C13 N12 N11 0.5(3) . . . . ?
C131 C13 N12 N11 -176.6(2) . . . . ?
C14 C13 N12 Cu1 175.78(18) . . . . ?
C131 C13 N12 Cu1 -1.3(4) . . . . ?
C15 N11 N12 C13 -0.2(3) . . . . ?
B1 N11 N12 C13 172.6(2) . . . . ?
C15 N11 N12 Cu1 -176.63(15) . . . . ?
B1 N11 N12 Cu1 -3.8(3) . . . . ?
C24 C25 N21 N22 0.0(3) . . . . ?
C251 C25 N21 N22 -176.8(2) . . . . ?
C24 C25 N21 B1 -176.7(2) . . . . ?
C251 C25 N21 B1 6.5(4) . . . . ?
N31 B1 N21 N22 59.0(3) . . . . ?
N11 B1 N21 N22 -59.8(3) . . . . ?
N31 B1 N21 C25 -124.5(3) . . . . ?
N11 B1 N21 C25 116.7(3) . . . . ?
C24 C23 N22 N21 -0.3(3) . . . . ?
C231 C23 N22 N21 175.2(2) . . . . ?
C24 C23 N22 Cu1 177.8(2) . . . . ?
C231 C23 N22 Cu1 -6.7(4) . . . . ?
C25 N21 N22 C23 0.2(3) . . . . ?
B1 N21 N22 C23 177.3(2) . . . . ?
C25 N21 N22 Cu1 -178.46(15) . . . . ?
B1 N21 N22 Cu1 -1.4(3) . . . . ?
C34 C35 N31 N32 0.7(2) . . . . ?
C351 C35 N31 N32 -179.84(19) . . . . ?
C34 C35 N31 B1 -173.54(19) . . . . ?
C351 C35 N31 B1 5.9(3) . . . . ?
N21 B1 N31 C35 118.8(2) . . . . ?
N11 B1 N31 C35 -122.8(2) . . . . ?
N21 B1 N31 N32 -54.9(3) . . . . ?
N11 B1 N31 N32 63.4(3) . . . . ?
C34 C33 N32 N31 -0.1(2) . . . . ?
C331 C33 N32 N31 179.62(18) . . . . ?
C34 C33 N32 Cu1 179.05(16) . . . . ?
C331 C33 N32 Cu1 -1.2(3) . . . . ?
C35 N31 N32 C33 -0.4(2) . . . . ?
B1 N31 N32 C33 174.44(17) . . . . ?
C35 N31 N32 Cu1 -179.79(13) . . . . ?
B1 N31 N32 Cu1 -4.9(2) . . . . ?
N42 C43 C44 C45 -1.0(3) . . . . ?
C431 C43 C44 C45 173.7(2) . . . . ?
C43 C44 C45 N41 0.8(3) . . . . ?
C43 C44 C45 C451 -176.1(2) . . . . ?
N52 C53 C54 C55 0.0(3) . . . . ?
C531 C53 C54 C55 178.8(2) . . . . ?
C53 C54 C55 N51 0.2(3) . . . . ?
C53 C54 C55 C551 179.3(2) . . . . ?
N62 C63 C64 C65 0.4(3) . . . . ?
C631 C63 C64 C65 -177.0(2) . . . . ?
C63 C64 C65 N61 -0.3(3) . . . . ?
C63 C64 C65 C651 177.6(2) . . . . ?
N42 C43 C431 F41 -179.1(2) . . . . ?
C44 C43 C431 F41 6.6(4) . . . . ?
N42 C43 C431 F43 -57.2(3) . . . . ?
C44 C43 C431 F43 128.5(3) . . . . ?
N42 C43 C431 F42 62.5(3) . . . . ?
C44 C43 C431 F42 -111.8(3) . . . . ?
N41 C45 C451 C452 118.3(3) . . . . ?
C44 C45 C451 C452 -65.2(4) . . . . ?
N41 C45 C451 C456 -62.5(3) . . . . ?
C44 C45 C451 C456 113.9(3) . . . . ?
C456 C451 C452 C453 -1.0(4) . . . . ?
C45 C451 C452 C453 178.2(2) . . . . ?
C451 C452 C453 C454 -0.7(4) . . . . ?
C452 C453 C454 C455 1.7(4) . . . . ?
C452 C453 C454 Cl4 -176.75(19) . . . . ?
C453 C454 C455 C456 -1.1(4) . . . . ?
Cl4 C454 C455 C456 177.3(2) . . . . ?
C454 C455 C456 C451 -0.6(4) . . . . ?
C452 C451 C456 C455 1.6(4) . . . . ?
C45 C451 C456 C455 -177.6(2) . . . . ?
N52 C53 C531 F52 62.1(3) . . . . ?
C54 C53 C531 F52 -116.6(3) . . . . ?
N52 C53 C531 F51 -177.0(2) . . . . ?
C54 C53 C531 F51 4.3(3) . . . . ?
N52 C53 C531 F53 -57.7(3) . . . . ?
C54 C53 C531 F53 123.6(3) . . . . ?
N51 C55 C551 C552 124.6(3) . . . . ?
C54 C55 C551 C552 -54.5(4) . . . . ?
N51 C55 C551 C556 -56.1(3) . . . . ?
C54 C55 C551 C556 124.8(3) . . . . ?
C556 C551 C552 C553 1.6(4) . . . . ?
C55 C551 C552 C553 -179.1(2) . . . . ?
C551 C552 C553 C554 -0.2(4) . . . . ?
C552 C553 C554 C555 -0.9(4) . . . . ?
C552 C553 C554 Cl5 179.4(2) . . . . ?
C553 C554 C555 C556 0.6(4) . . . . ?
Cl5 C554 C555 C556 -179.71(19) . . . . ?
C554 C555 C556 C551 0.9(4) . . . . ?
C552 C551 C556 C555 -1.9(4) . . . . ?
C55 C551 C556 C555 178.8(2) . . . . ?
N62 C63 C631 F62 61.9(3) . . . . ?
C64 C63 C631 F62 -120.9(3) . . . . ?
N62 C63 C631 F61 -177.5(2) . . . . ?
C64 C63 C631 F61 -0.3(4) . . . . ?
N62 C63 C631 F63 -58.7(3) . . . . ?
C64 C63 C631 F63 118.5(3) . . . . ?
N61 C65 C651 C652 138.7(2) . . . . ?
C64 C65 C651 C652 -38.9(4) . . . . ?
N61 C65 C651 C656 -43.2(4) . . . . ?
C64 C65 C651 C656 139.2(3) . . . . ?
C656 C651 C652 C653 0.4(3) . . . . ?
C65 C651 C652 C653 178.6(2) . . . . ?
C651 C652 C653 C654 -0.1(4) . . . . ?
C652 C653 C654 C655 -0.3(4) . . . . ?
C652 C653 C654 Cl6 179.40(18) . . . . ?
C653 C654 C655 C656 0.2(4) . . . . ?
Cl6 C654 C655 C656 -179.44(17) . . . . ?
C654 C655 C656 C651 0.1(3) . . . . ?
C652 C651 C656 C655 -0.4(3) . . . . ?
C65 C651 C656 C655 -178.6(2) . . . . ?
C44 C45 N41 N42 -0.4(3) . . . . ?
C451 C45 N41 N42 176.7(2) . . . . ?
C44 C45 N41 B2 175.7(2) . . . . ?
C451 C45 N41 B2 -7.2(4) . . . . ?
N61 B2 N41 C45 -116.1(3) . . . . ?
N51 B2 N41 C45 125.2(3) . . . . ?
N61 B2 N41 N42 59.7(3) . . . . ?
N51 B2 N41 N42 -59.0(3) . . . . ?
C44 C43 N42 N41 0.8(3) . . . . ?
C431 C43 N42 N41 -174.4(2) . . . . ?
C44 C43 N42 Cu2 -176.6(2) . . . . ?
C431 C43 N42 Cu2 8.2(4) . . . . ?
C45 N41 N42 C43 -0.2(3) . . . . ?
B2 N41 N42 C43 -176.8(2) . . . . ?
C45 N41 N42 Cu2 177.92(15) . . . . ?
B2 N41 N42 Cu2 1.4(3) . . . . ?
C54 C55 N51 N52 -0.2(3) . . . . ?
C551 C55 N51 N52 -179.5(2) . . . . ?
C54 C55 N51 B2 175.0(2) . . . . ?
C551 C55 N51 B2 -4.3(4) . . . . ?
N41 B2 N51 N52 56.2(3) . . . . ?
N61 B2 N51 N52 -62.5(2) . . . . ?
N41 B2 N51 C55 -118.5(3) . . . . ?
N61 B2 N51 C55 122.7(2) . . . . ?
C54 C53 N52 N51 -0.1(2) . . . . ?
C531 C53 N52 N51 -179.00(18) . . . . ?
C54 C53 N52 Cu2 -178.26(17) . . . . ?
C531 C53 N52 Cu2 2.8(4) . . . . ?
C55 N51 N52 C53 0.2(2) . . . . ?
B2 N51 N52 C53 -175.48(18) . . . . ?
C55 N51 N52 Cu2 178.90(14) . . . . ?
B2 N51 N52 Cu2 3.2(2) . . . . ?
C64 C65 N61 N62 0.2(3) . . . . ?
C651 C65 N61 N62 -177.8(2) . . . . ?
C64 C65 N61 B2 172.0(2) . . . . ?
C651 C65 N61 B2 -6.0(4) . . . . ?
N41 B2 N61 C65 126.9(2) . . . . ?
N51 B2 N61 C65 -113.8(3) . . . . ?
N41 B2 N61 N62 -61.8(3) . . . . ?
N51 B2 N61 N62 57.4(3) . . . . ?
C64 C63 N62 N61 -0.3(3) . . . . ?
C631 C63 N62 N61 177.3(2) . . . . ?
C64 C63 N62 Cu2 -174.87(19) . . . . ?
C631 C63 N62 Cu2 2.8(4) . . . . ?
C65 N61 N62 C63 0.1(2) . . . . ?
B2 N61 N62 C63 -172.9(2) . . . . ?
C65 N61 N62 Cu2 176.06(15) . . . . ?
B2 N61 N62 Cu2 3.1(3) . . . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6d
_database_code_depnum_ccdc_archive 'CCDC 1430368'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H16 B Cu F12 N6 O'
_chemical_formula_sum            'C31 H16 B Cu F12 N6 O'
_chemical_formula_weight         790.85

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   13.98309(14)
_cell_length_b                   13.98309(14)
_cell_length_c                   29.4298(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4983.38(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15854
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      72.00

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             2364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.881
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            19972
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         6.330
_diffrn_reflns_theta_max         71.751
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             1992
_reflns_number_gt                1984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.834
_reflns_Friedel_fraction_full    0.844

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0430P)²+1.8994P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         1992
_refine_ls_number_parameters     158
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6667 0.3333 0.39046(2) 0.02370(15) Uani 1 3 d S T P . .
C1 C 0.6667 0.3333 0.45130(19) 0.0462(13) Uani 1 3 d S T P . .
C13 C 0.91041(17) 0.41744(16) 0.35528(7) 0.0226(4) Uani 1 1 d . . . . .
C14 C 0.96525(16) 0.44471(16) 0.31385(8) 0.0225(4) Uani 1 1 d . . . . .
H14 H 1.0417 0.4723 0.3085 0.027 Uiso 1 1 calc R U . . .
C15 C 0.88348(15) 0.42255(15) 0.28194(7) 0.0189(4) Uani 1 1 d . . . . .
C131 C 0.95719(17) 0.42856(17) 0.40177(8) 0.0276(5) Uani 1 1 d . . . . .
C151 C 0.89538(16) 0.44180(14) 0.23258(8) 0.0189(4) Uani 1 1 d . . . . .
C152 C 0.96199(16) 0.41214(17) 0.20793(8) 0.0243(4) Uani 1 1 d . . . . .
H152 H 0.9952 0.3759 0.2229 0.029 Uiso 1 1 calc R U . . .
C153 C 0.98000(17) 0.43515(17) 0.16196(8) 0.0277(4) Uani 1 1 d . . . . .
H153 H 1.0259 0.4157 0.1452 0.033 Uiso 1 1 calc R U . . .
C154 C 0.92994(19) 0.48683(18) 0.14104(8) 0.0290(5) Uani 1 1 d . . . . .
C155 C 0.86323(18) 0.51686(17) 0.16415(7) 0.0282(5) Uani 1 1 d . . . . .
H155 H 0.8292 0.5518 0.1488 0.034 Uiso 1 1 calc R U . . .
C156 C 0.84699(16) 0.49485(15) 0.21029(7) 0.0228(4) Uani 1 1 d . . . . .
H156 H 0.8024 0.5162 0.2269 0.027 Uiso 1 1 calc R U . . .
B1 B 0.6667 0.3333 0.28630(16) 0.0166(8) Uani 1 3 d S T P . .
H1 H 0.6667 0.3333 0.2509(19) 0.020 Uiso 1 3 d S U P . .
N11 N 0.78626(14) 0.38297(13) 0.30476(6) 0.0174(3) Uani 1 1 d . . . . .
N12 N 0.80328(15) 0.38033(13) 0.35027(6) 0.0204(3) Uani 1 1 d . . . . .
O11 O 0.6667 0.3333 0.48945(18) 0.096(2) Uani 1 3 d S T P . .
F11 F 1.06310(13) 0.45821(17) 0.40046(6) 0.0573(5) Uani 1 1 d . . . . .
F12 F 0.94907(15) 0.50441(12) 0.42684(5) 0.0450(4) Uani 1 1 d . . . . .
F13 F 0.90556(13) 0.33578(11) 0.42595(5) 0.0394(3) Uani 1 1 d . . . . .
F14 F 0.94766(14) 0.50973(13) 0.09598(5) 0.0424(4) Uani 1 1 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 C1 1.791(6) . ?
Cu1 N12 2.0552(19) 2_655 ?
Cu1 N12 2.0553(19) . ?
Cu1 N12 2.0553(19) 3_665 ?
C1 O11 1.123(8) . ?
C13 N12 1.326(3) . ?
C13 C14 1.388(3) . ?
C13 C131 1.491(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 N11 1.361(3) . ?
C15 C151 1.472(3) . ?
C131 F11 1.324(3) . ?
C131 F13 1.332(3) . ?
C131 F12 1.343(3) . ?
C151 C156 1.393(3) . ?
C151 C152 1.397(3) . ?
C152 C153 1.384(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.377(3) . ?
C153 H153 0.9500 . ?
C154 F14 1.358(3) . ?
C154 C155 1.379(3) . ?
C155 C156 1.386(3) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
B1 N11 1.553(2) 3_665 ?
B1 N11 1.553(2) . ?
B1 N11 1.553(2) 2_655 ?
B1 H1 1.04(5) . ?
N11 N12 1.364(2) . ?

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
C1 Cu1 N12 125.13(5) . 2_655 ?
C1 Cu1 N12 125.13(5) . . ?
N12 Cu1 N12 90.19(7) 2_655 . ?
C1 Cu1 N12 125.13(5) . 3_665 ?
N12 Cu1 N12 90.20(7) 2_655 3_665 ?
N12 Cu1 N12 90.19(7) . 3_665 ?
O11 C1 Cu1 180.0 . . ?
N12 C13 C14 111.76(18) . . ?
N12 C13 C131 119.6(2) . . ?
C14 C13 C131 128.61(19) . . ?
C13 C14 C15 104.61(17) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N11 C15 C14 107.48(18) . . ?
N11 C15 C151 124.06(18) . . ?
C14 C15 C151 128.39(18) . . ?
F11 C131 F13 107.30(18) . . ?
F11 C131 F12 106.96(19) . . ?
F13 C131 F12 104.90(19) . . ?
F11 C131 C13 111.7(2) . . ?
F13 C131 C13 113.14(17) . . ?
F12 C131 C13 112.37(17) . . ?
C156 C151 C152 119.1(2) . . ?
C156 C151 C15 121.44(18) . . ?
C152 C151 C15 119.31(18) . . ?
C153 C152 C151 120.6(2) . . ?
C153 C152 H152 119.7 . . ?
C151 C152 H152 119.7 . . ?
C154 C153 C152 118.5(2) . . ?
C154 C153 H153 120.7 . . ?
C152 C153 H153 120.7 . . ?
F14 C154 C153 118.7(2) . . ?
F14 C154 C155 118.8(2) . . ?
C153 C154 C155 122.6(2) . . ?
C154 C155 C156 118.5(2) . . ?
C154 C155 H155 120.8 . . ?
C156 C155 H155 120.8 . . ?
C155 C156 C151 120.69(19) . . ?
C155 C156 H156 119.7 . . ?
C151 C156 H156 119.7 . . ?
N11 B1 N11 108.45(17) 3_665 . ?
N11 B1 N11 108.45(17) 3_665 2_655 ?
N11 B1 N11 108.45(17) . 2_655 ?
N11 B1 H1 110.48(16) 3_665 . ?
N11 B1 H1 110.47(17) . . ?
N11 B1 H1 110.48(17) 2_655 . ?
C15 N11 N12 110.07(16) . . ?
C15 N11 B1 130.0(2) . . ?
N12 N11 B1 119.7(2) . . ?
C13 N12 N11 106.07(17) . . ?
C13 N12 Cu1 138.49(15) . . ?
N11 N12 Cu1 115.26(13) . . ?

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
N12 C13 C14 C15 0.5(2) . . . . ?
C131 C13 C14 C15 -177.28(19) . . . . ?
C13 C14 C15 N11 -0.8(2) . . . . ?
C13 C14 C15 C151 176.35(18) . . . . ?
N12 C13 C131 F11 175.03(19) . . . . ?
C14 C13 C131 F11 -7.3(3) . . . . ?
N12 C13 C131 F13 53.8(3) . . . . ?
C14 C13 C131 F13 -128.5(2) . . . . ?
N12 C13 C131 F12 -64.7(2) . . . . ?
C14 C13 C131 F12 112.9(2) . . . . ?
N11 C15 C151 C156 45.5(3) . . . . ?
C14 C15 C151 C156 -131.2(2) . . . . ?
N11 C15 C151 C152 -138.3(2) . . . . ?
C14 C15 C151 C152 45.0(3) . . . . ?
C156 C151 C152 C153 0.1(3) . . . . ?
C15 C151 C152 C153 -176.17(18) . . . . ?
C151 C152 C153 C154 -0.6(3) . . . . ?
C152 C153 C154 F14 179.85(19) . . . . ?
C152 C153 C154 C155 0.3(3) . . . . ?
F14 C154 C155 C156 -178.95(19) . . . . ?
C153 C154 C155 C156 0.6(3) . . . . ?
C154 C155 C156 C151 -1.2(3) . . . . ?
C152 C151 C156 C155 0.8(3) . . . . ?
C15 C151 C156 C155 177.00(19) . . . . ?
C14 C15 N11 N12 0.8(2) . . . . ?
C151 C15 N11 N12 -176.51(15) . . . . ?
C14 C15 N11 B1 -172.66(14) . . . . ?
C151 C15 N11 B1 10.1(3) . . . . ?
N11 B1 N11 C15 120.6(3) 3_665 . . . ?
N11 B1 N11 C15 -121.8(3) 2_655 . . . ?
N11 B1 N11 N12 -52.2(2) 3_665 . . . ?
N11 B1 N11 N12 65.3(2) 2_655 . . . ?
C14 C13 N12 N11 -0.1(2) . . . . ?
C131 C13 N12 N11 177.95(17) . . . . ?
C14 C13 N12 Cu1 -174.74(15) . . . . ?
C131 C13 N12 Cu1 3.3(3) . . . . ?
C15 N11 N12 C13 -0.4(2) . . . . ?
B1 N11 N12 C13 173.77(13) . . . . ?
C15 N11 N12 Cu1 175.67(12) . . . . ?
B1 N11 N12 Cu1 -10.14(17) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.034

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6f
_database_code_depnum_ccdc_archive 'CCDC 1430369'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 B Cu F9 N6 O4'
_chemical_formula_sum            'C34 H25 B Cu F9 N6 O4'
_chemical_formula_weight         826.95

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7235(2)
_cell_length_b                   14.8744(2)
_cell_length_c                   16.4814(4)
_cell_angle_alpha                70.1798(18)
_cell_angle_beta                 88.5315(17)
_cell_angle_gamma                89.3415(13)
_cell_volume                     3394.53(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    24976
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      72.00

_exptl_crystal_description       'thick lath'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            39391
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         71.888
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14903
_reflns_number_gt                12047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'


# Twin law determination (relative to component 1)
# Matrix 1 is taken from component 1 (  14.715   14.865   16.482    70.18    88.52    89.36)
# Matrix 2 is taken from component 2 (  14.714   14.864   16.481    70.19    88.52    89.34)
# Twin analysis: Component 1 with component 2
# TL  =UB[1]-1*UB[2]:   1.0000   0.0001  -0.0001     0.0230  -1.0000  -0.0001     0.0576  -0.0000  -1.0001   det 1.000127
# TL-1=UB[2]*UB[1]-1:   1.0000   0.0001  -0.0001     0.0230  -1.0000   0.0001     0.0576   0.0000  -0.9999   det 0.999873
# Rot= -179.9998 deg around the following vectors: 
# Reciprocal space (hkl): 0.9995 0.0115 0.0288
# Direct space (uvw)    : 1.0000 0.0002 -0.0001


_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1291P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14903
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25416(2) 1.07480(2) 0.20555(2) 0.01575(11) Uani 1 1 d . . . . .
C1 C 0.2588(2) 1.1994(2) 0.14240(19) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.24551(15) 1.04575(17) 0.40501(15) 0.0155(4) Uani 1 1 d . . . . .
C14 C 0.23913(15) 0.96748(17) 0.48231(15) 0.0164(4) Uani 1 1 d . . . . .
H14 H 0.2323 0.9684 0.5395 0.020 Uiso 1 1 calc R U . . .
C15 C 0.24521(14) 0.88843(17) 0.45564(15) 0.0142(4) Uani 1 1 d . . . . .
C16 C 0.1413(2) 0.4486(2) 0.6741(2) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.1233 0.4771 0.7177 0.050 Uiso 1 1 calc R U . . .
H16B H 0.1503 0.3797 0.7020 0.050 Uiso 1 1 calc R U . . .
H16C H 0.0934 0.4599 0.6315 0.050 Uiso 1 1 calc R U . . .
C23 C 0.43117(16) 0.98187(18) 0.15228(16) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.47140(16) 0.89169(18) 0.17511(16) 0.0183(5) Uani 1 1 d . . . . .
H24 H 0.5275 0.8747 0.1544 0.022 Uiso 1 1 calc R U . . .
C25 C 0.41087(15) 0.83242(17) 0.23492(16) 0.0155(4) Uani 1 1 d . . . . .
C26 C 0.4103(2) 0.3730(2) 0.4363(2) 0.0358(7) Uani 1 1 d . . . . .
H26A H 0.3576 0.3912 0.4651 0.054 Uiso 1 1 calc R U . . .
H26B H 0.4340 0.3114 0.4734 0.054 Uiso 1 1 calc R U . . .
H26C H 0.3918 0.3677 0.3815 0.054 Uiso 1 1 calc R U . . .
C33 C 0.07788(15) 0.97974(17) 0.15818(16) 0.0158(4) Uani 1 1 d . . . . .
C34 C 0.04375(16) 0.88842(18) 0.17721(16) 0.0177(5) Uani 1 1 d . . . . .
H34 H -0.0088 0.8696 0.1548 0.021 Uiso 1 1 calc R U . . .
C35 C 0.10359(15) 0.83070(17) 0.23635(15) 0.0146(4) Uani 1 1 d . . . . .
C36 C 0.1067(2) 0.3765(2) 0.4598(2) 0.0364(7) Uani 1 1 d . . . . .
H36A H 0.1647 0.3930 0.4790 0.055 Uiso 1 1 calc R U . . .
H36B H 0.1051 0.3077 0.4699 0.055 Uiso 1 1 calc R U . . .
H36C H 0.0567 0.3936 0.4923 0.055 Uiso 1 1 calc R U . . .
C131 C 0.24268(16) 1.14942(18) 0.39272(17) 0.0187(5) Uani 1 1 d . . . . .
C151 C 0.24088(16) 0.78566(17) 0.50685(15) 0.0160(4) Uani 1 1 d . . . . .
C152 C 0.16285(17) 0.74737(18) 0.55533(15) 0.0196(5) Uani 1 1 d . . . . .
H152 H 0.1147 0.7890 0.5592 0.024 Uiso 1 1 calc R U . . .
C153 C 0.15380(17) 0.64918(18) 0.59845(16) 0.0214(5) Uani 1 1 d . . . . .
H153 H 0.0998 0.6241 0.6306 0.026 Uiso 1 1 calc R U . . .
C154 C 0.22493(18) 0.58839(18) 0.59365(16) 0.0211(5) Uani 1 1 d . . . . .
C155 C 0.30434(17) 0.62671(18) 0.54628(17) 0.0231(5) Uani 1 1 d . . . . .
H155 H 0.3531 0.5855 0.5434 0.028 Uiso 1 1 calc R U . . .
C156 C 0.31217(16) 0.72376(18) 0.50385(16) 0.0202(5) Uani 1 1 d . . . . .
H156 H 0.3665 0.7488 0.4723 0.024 Uiso 1 1 calc R U . . .
C231 C 0.46608(16) 1.07347(19) 0.08796(17) 0.0205(5) Uani 1 1 d . . . . .
C251 C 0.42291(16) 0.72977(17) 0.28287(15) 0.0148(4) Uani 1 1 d . . . . .
C252 C 0.51027(16) 0.69718(18) 0.31207(16) 0.0199(5) Uani 1 1 d . . . . .
H252 H 0.5588 0.7416 0.3006 0.024 Uiso 1 1 calc R U . . .
C253 C 0.52677(16) 0.60226(18) 0.35694(17) 0.0221(5) Uani 1 1 d . . . . .
H253 H 0.5864 0.5817 0.3755 0.027 Uiso 1 1 calc R U . . .
C254 C 0.45604(17) 0.53587(18) 0.37534(16) 0.0200(5) Uani 1 1 d . . . . .
C255 C 0.36920(16) 0.56664(17) 0.34603(16) 0.0196(5) Uani 1 1 d . . . . .
H255 H 0.3207 0.5221 0.3576 0.024 Uiso 1 1 calc R U . . .
C256 C 0.35367(15) 0.66270(17) 0.29976(15) 0.0181(5) Uani 1 1 d . . . . .
H256 H 0.2945 0.6828 0.2793 0.022 Uiso 1 1 calc R U . . .
C331 C 0.03850(16) 1.06920(18) 0.09699(16) 0.0170(5) Uani 1 1 d . . . . .
C351 C 0.10140(15) 0.72535(17) 0.27687(16) 0.0155(4) Uani 1 1 d . . . . .
C352 C 0.09170(17) 0.67084(17) 0.22274(15) 0.0204(5) Uani 1 1 d . . . . .
H352 H 0.0861 0.7022 0.1624 0.025 Uiso 1 1 calc R U . . .
C353 C 0.09026(19) 0.57224(19) 0.25615(17) 0.0259(5) Uani 1 1 d . . . . .
H353 H 0.0832 0.5362 0.2189 0.031 Uiso 1 1 calc R U . . .
C354 C 0.09917(17) 0.52569(18) 0.34439(17) 0.0227(5) Uani 1 1 d . . . . .
C355 C 0.10767(16) 0.57848(18) 0.39908(16) 0.0213(5) Uani 1 1 d . . . . .
H355 H 0.1129 0.5470 0.4595 0.026 Uiso 1 1 calc R U . . .
C356 C 0.10849(16) 0.67797(17) 0.36462(15) 0.0188(5) Uani 1 1 d . . . . .
H356 H 0.1140 0.7139 0.4021 0.023 Uiso 1 1 calc R U . . .
B1 B 0.25454(17) 0.86161(18) 0.30594(17) 0.0128(5) Uani 1 1 d . . . . .
H1 H 0.253(2) 0.790(2) 0.3491(19) 0.015 Uiso 1 1 d . U . . .
N11 N 0.25482(13) 0.92015(14) 0.36855(13) 0.0132(4) Uani 1 1 d . . . . .
N12 N 0.25454(13) 1.01684(14) 0.33672(13) 0.0147(4) Uani 1 1 d . . . . .
N21 N 0.33986(13) 0.88700(14) 0.24518(13) 0.0135(4) Uani 1 1 d . . . . .
N22 N 0.35225(13) 0.97983(14) 0.19331(13) 0.0150(4) Uani 1 1 d . . . . .
N31 N 0.16870(13) 0.88779(14) 0.24960(13) 0.0131(4) Uani 1 1 d . . . . .
N32 N 0.15315(13) 0.98046(14) 0.20140(13) 0.0134(4) Uani 1 1 d . . . . .
O1 O 0.22432(14) 0.49134(14) 0.63182(14) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.47884(13) 0.44375(13) 0.42057(13) 0.0276(4) Uani 1 1 d . . . . .
O3 O 0.09738(16) 0.42765(13) 0.37039(14) 0.0357(5) Uani 1 1 d . . . . .
O11 O 0.2636(2) 1.27752(16) 0.10153(18) 0.0558(8) Uani 1 1 d . . . . .
F11 F 0.23800(11) 1.16566(11) 0.46697(11) 0.0275(3) Uani 1 1 d . . . . .
F12 F 0.17048(11) 1.19373(11) 0.34628(11) 0.0267(4) Uani 1 1 d . . . . .
F13 F 0.31602(10) 1.19655(11) 0.34834(12) 0.0270(3) Uani 1 1 d . . . . .
F21 F 0.55294(13) 1.06736(16) 0.07085(18) 0.0619(8) Uani 1 1 d . . . . .
F22 F 0.4560(2) 1.14661(15) 0.11564(16) 0.0595(7) Uani 1 1 d . . . . .
F23 F 0.42342(15) 1.09789(15) 0.01418(12) 0.0453(5) Uani 1 1 d . . . . .
F31 F -0.05134(11) 1.07035(14) 0.10591(13) 0.0388(5) Uani 1 1 d . . . . .
F32 F 0.05673(13) 1.07917(13) 0.01484(11) 0.0330(4) Uani 1 1 d . . . . .
F33 F 0.06914(13) 1.14844(12) 0.10808(12) 0.0339(4) Uani 1 1 d . . . . .
Cu2 Cu 0.74146(2) -0.07459(2) 0.29474(2) 0.01407(11) Uani 1 1 d . . . . .
C2 C 0.73846(16) -0.20056(19) 0.35172(16) 0.0201(5) Uani 1 1 d . . . . .
C43 C 0.92231(15) 0.01404(17) 0.34118(15) 0.0151(4) Uani 1 1 d . . . . .
C44 C 0.96106(16) 0.10368(17) 0.31934(16) 0.0167(5) Uani 1 1 d . . . . .
H44 H 1.0176 0.1197 0.3373 0.020 Uiso 1 1 calc R U . . .
C45 C 0.89901(15) 0.16499(17) 0.26537(15) 0.0144(4) Uani 1 1 d . . . . .
C46 C 0.8762(3) 0.6218(2) 0.0592(2) 0.0463(9) Uani 1 1 d . . . . .
H46A H 0.8335 0.5991 0.0258 0.069 Uiso 1 1 calc R U . . .
H46B H 0.8986 0.6852 0.0240 0.069 Uiso 1 1 calc R U . . .
H46C H 0.8452 0.6258 0.1112 0.069 Uiso 1 1 calc R U . . .
C53 C 0.56683(15) 0.02155(17) 0.34909(15) 0.0147(4) Uani 1 1 d . . . . .
C54 C 0.53085(16) 0.11352(18) 0.32806(15) 0.0172(5) Uani 1 1 d . . . . .
H54 H 0.4777 0.1331 0.3515 0.021 Uiso 1 1 calc R U . . .
C55 C 0.59012(15) 0.16988(17) 0.26516(16) 0.0156(4) Uani 1 1 d . . . . .
C56 C 0.5761(3) 0.6333(2) 0.1259(3) 0.0465(9) Uani 1 1 d . . . . .
H56A H 0.5241 0.6216 0.1664 0.070 Uiso 1 1 calc R U . . .
H56B H 0.5720 0.6981 0.0838 0.070 Uiso 1 1 calc R U . . .
H56C H 0.6326 0.6267 0.1577 0.070 Uiso 1 1 calc R U . . .
C63 C 0.75320(15) -0.04252(17) 0.09425(15) 0.0147(4) Uani 1 1 d . . . . .
C64 C 0.75666(15) 0.03616(17) 0.01760(15) 0.0159(4) Uani 1 1 d . . . . .
H64 H 0.7590 0.0358 -0.0400 0.019 Uiso 1 1 calc R U . . .
C65 C 0.75582(14) 0.11451(16) 0.04504(15) 0.0136(4) Uani 1 1 d . . . . .
C66 C 0.7006(3) 0.5591(2) -0.1883(2) 0.0599(13) Uani 1 1 d . . . . .
H66A H 0.7004 0.5292 -0.2329 0.090 Uiso 1 1 calc R U . . .
H66B H 0.7162 0.6268 -0.2147 0.090 Uiso 1 1 calc R U . . .
H66C H 0.6403 0.5532 -0.1605 0.090 Uiso 1 1 calc R U . . .
C431 C 0.96099(16) -0.07753(18) 0.40013(16) 0.0176(5) Uani 1 1 d . . . . .
C451 C 0.90773(16) 0.26865(17) 0.22060(15) 0.0159(4) Uani 1 1 d . . . . .
C452 C 0.99388(16) 0.30515(17) 0.18887(16) 0.0197(5) Uani 1 1 d . . . . .
H452 H 1.0446 0.2631 0.1981 0.024 Uiso 1 1 calc R U . . .
C453 C 1.00601(18) 0.40140(18) 0.14440(17) 0.0241(5) Uani 1 1 d . . . . .
H453 H 1.0649 0.4252 0.1237 0.029 Uiso 1 1 calc R U . . .
C454 C 0.93199(19) 0.46377(18) 0.12979(17) 0.0239(5) Uani 1 1 d . . . . .
C455 C 0.84658(17) 0.42924(17) 0.16379(16) 0.0216(5) Uani 1 1 d . . . . .
H455 H 0.7963 0.4717 0.1561 0.026 Uiso 1 1 calc R U . . .
C456 C 0.83541(16) 0.33226(17) 0.20905(16) 0.0189(5) Uani 1 1 d . . . . .
H456 H 0.7772 0.3091 0.2325 0.023 Uiso 1 1 calc R U . . .
C551 C 0.58593(15) 0.27361(17) 0.21852(15) 0.0156(4) Uani 1 1 d . . . . .
C552 C 0.57994(17) 0.33695(18) 0.26433(17) 0.0229(5) Uani 1 1 d . . . . .
H552 H 0.5779 0.3126 0.3256 0.027 Uiso 1 1 calc R U . . .
C553 C 0.57693(19) 0.43530(18) 0.22178(18) 0.0265(5) Uani 1 1 d . . . . .
H553 H 0.5737 0.4776 0.2539 0.032 Uiso 1 1 calc R U . . .
C554 C 0.57869(19) 0.47124(18) 0.13221(18) 0.0254(5) Uani 1 1 d . . . . .
C555 C 0.58397(18) 0.40843(18) 0.08543(17) 0.0250(5) Uani 1 1 d . . . . .
H555 H 0.5850 0.4328 0.0242 0.030 Uiso 1 1 calc R U . . .
C556 C 0.58769(16) 0.31136(17) 0.12808(17) 0.0211(5) Uani 1 1 d . . . . .
H556 H 0.5915 0.2692 0.0958 0.025 Uiso 1 1 calc R U . . .
C631 C 0.75611(16) -0.14657(17) 0.10655(17) 0.0182(5) Uani 1 1 d . . . . .
C651 C 0.75957(16) 0.21764(17) -0.00488(15) 0.0155(4) Uani 1 1 d . . . . .
C652 C 0.69284(17) 0.26099(17) -0.06296(15) 0.0202(5) Uani 1 1 d . . . . .
H652 H 0.6465 0.2231 -0.0742 0.024 Uiso 1 1 calc R U . . .
C653 C 0.69274(19) 0.36037(19) -0.10562(16) 0.0246(5) Uani 1 1 d . . . . .
H653 H 0.6468 0.3895 -0.1456 0.029 Uiso 1 1 calc R U . . .
C654 C 0.76040(19) 0.41565(18) -0.08885(16) 0.0225(5) Uani 1 1 d . . . . .
C655 C 0.82863(18) 0.37239(18) -0.03168(16) 0.0225(5) Uani 1 1 d . . . . .
H655 H 0.8755 0.4101 -0.0210 0.027 Uiso 1 1 calc R U . . .
C656 C 0.82833(16) 0.27464(17) 0.00961(15) 0.0184(5) Uani 1 1 d . . . . .
H656 H 0.8753 0.2455 0.0484 0.022 Uiso 1 1 calc R U . . .
B2 B 0.74537(16) 0.13857(18) 0.19648(16) 0.0120(5) Uani 1 1 d . . . . .
H2 H 0.749(2) 0.212(2) 0.152(2) 0.018 Uiso 1 1 d . U . . .
N41 N 0.82782(13) 0.11111(14) 0.25731(13) 0.0131(4) Uani 1 1 d . . . . .
N42 N 0.84196(13) 0.01730(14) 0.30443(13) 0.0133(4) Uani 1 1 d . . . . .
N51 N 0.65665(13) 0.11208(14) 0.25156(13) 0.0131(4) Uani 1 1 d . . . . .
N52 N 0.64245(13) 0.02003(14) 0.30392(13) 0.0136(4) Uani 1 1 d . . . . .
N61 N 0.75101(12) 0.08163(13) 0.13262(12) 0.0126(4) Uani 1 1 d . . . . .
N62 N 0.74960(13) -0.01530(14) 0.16355(13) 0.0138(4) Uani 1 1 d . . . . .
O4 O 0.95067(16) 0.55700(14) 0.08321(14) 0.0361(5) Uani 1 1 d . . . . .
O5 O 0.57571(17) 0.56599(14) 0.08229(15) 0.0385(5) Uani 1 1 d . . . . .
O6 O 0.76624(16) 0.51252(14) -0.12525(13) 0.0325(5) Uani 1 1 d . . . . .
O22 O 0.73662(16) -0.28053(14) 0.38656(15) 0.0354(5) Uani 1 1 d . . . . .
F41 F 1.05101(10) -0.07906(12) 0.39085(11) 0.0293(4) Uani 1 1 d . . . . .
F42 F 0.94354(12) -0.09027(13) 0.48348(11) 0.0344(4) Uani 1 1 d . . . . .
F43 F 0.92949(12) -0.15469(11) 0.38631(13) 0.0338(4) Uani 1 1 d . . . . .
C531 C 0.53048(15) -0.06841(17) 0.41393(15) 0.0159(4) Uani 0.879(14) 1 d D U P
A 1
F51 F 0.45096(16) -0.05354(18) 0.4479(3) 0.0254(8) Uani 0.879(14) 1 d D U P A 1
F52 F 0.5166(4) -0.1367(2) 0.3796(2) 0.0321(8) Uani 0.879(14) 1 d D U P A 1
F53 F 0.5865(2) -0.1065(3) 0.4799(2) 0.0263(7) Uani 0.879(14) 1 d D U P A 1
C53' C 0.53048(15) -0.06841(17) 0.41393(15) 0.0159(4) Uani 0.121(14) 1 d D U P
A 2
F51' F 0.553(2) -0.1476(12) 0.3939(17) 0.027(4) Uani 0.121(14) 1 d D U P A 2
F52' F 0.567(2) -0.085(2) 0.4911(13) 0.029(4) Uani 0.121(14) 1 d D U P A 2
F53' F 0.4423(10) -0.0670(15) 0.416(2) 0.030(4) Uani 0.121(14) 1 d D U P A 2
F61 F 0.75850(12) -0.16231(11) 0.03161(11) 0.0279(3) Uani 1 1 d . . . . .
F62 F 0.68374(10) -0.19381(11) 0.15228(11) 0.0257(3) Uani 1 1 d . . . . .
F63 F 0.82932(10) -0.19019(11) 0.15042(11) 0.0255(3) Uani 1 1 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 C1 1.793(3) . ?
Cu1 N12 2.038(2) . ?
Cu1 N22 2.062(2) . ?
Cu1 N32 2.075(2) . ?
C1 O11 1.130(4) . ?
C13 N12 1.337(3) . ?
C13 C14 1.406(3) . ?
C13 C131 1.486(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 N11 1.355(3) . ?
C15 C151 1.476(3) . ?
C16 O1 1.435(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 N22 1.325(3) . ?
C23 C24 1.394(3) . ?
C23 C231 1.501(3) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 N21 1.358(3) . ?
C25 C251 1.473(3) . ?
C26 O2 1.421(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 N32 1.335(3) . ?
C33 C34 1.384(3) . ?
C33 C331 1.492(3) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 N31 1.358(3) . ?
C35 C351 1.481(3) . ?
C36 O3 1.421(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C131 F11 1.325(3) . ?
C131 F13 1.350(3) . ?
C131 F12 1.354(3) . ?
C151 C152 1.394(3) . ?
C151 C156 1.399(3) . ?
C152 C153 1.397(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.394(4) . ?
C153 H153 0.9500 . ?
C154 O1 1.365(3) . ?
C154 C155 1.403(4) . ?
C155 C156 1.379(4) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C231 F21 1.311(3) . ?
C231 F23 1.319(3) . ?
C231 F22 1.320(3) . ?
C251 C256 1.390(3) . ?
C251 C252 1.407(3) . ?
C252 C253 1.376(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.398(4) . ?
C253 H253 0.9500 . ?
C254 O2 1.362(3) . ?
C254 C255 1.395(3) . ?
C255 C256 1.392(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C331 F31 1.328(3) . ?
C331 F32 1.332(3) . ?
C331 F33 1.337(3) . ?
C351 C356 1.383(3) . ?
C351 C352 1.405(3) . ?
C352 C353 1.381(3) . ?
C352 H352 0.9500 . ?
C353 C354 1.392(4) . ?
C353 H353 0.9500 . ?
C354 O3 1.374(3) . ?
C354 C355 1.390(4) . ?
C355 C356 1.394(3) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
B1 N21 1.554(3) . ?
B1 N31 1.554(3) . ?
B1 N11 1.560(3) . ?
B1 H1 1.06(3) . ?
N11 N12 1.353(3) . ?
N21 N22 1.367(3) . ?
N31 N32 1.358(3) . ?
Cu2 C2 1.789(3) . ?
Cu2 N62 2.040(2) . ?
Cu2 N52 2.053(2) . ?
Cu2 N42 2.071(2) . ?
C2 O22 1.132(3) . ?
C43 N42 1.336(3) . ?
C43 C44 1.384(3) . ?
C43 C431 1.496(3) . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 N41 1.363(3) . ?
C45 C451 1.472(3) . ?
C46 O4 1.424(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 N52 1.328(3) . ?
C53 C54 1.394(3) . ?
C53 C531 1.496(3) . ?
C54 C55 1.386(3) . ?
C54 H54 0.9500 . ?
C55 N51 1.360(3) . ?
C55 C551 1.474(3) . ?
C56 O5 1.417(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C63 N62 1.335(3) . ?
C63 C64 1.401(3) . ?
C63 C631 1.491(3) . ?
C64 C65 1.386(3) . ?
C64 H64 0.9500 . ?
C65 N61 1.358(3) . ?
C65 C651 1.475(3) . ?
C66 O6 1.429(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C431 F41 1.331(3) . ?
C431 F43 1.334(3) . ?
C431 F42 1.340(3) . ?
C451 C456 1.389(3) . ?
C451 C452 1.402(3) . ?
C452 C453 1.381(3) . ?
C452 H452 0.9500 . ?
C453 C454 1.395(4) . ?
C453 H453 0.9500 . ?
C454 O4 1.365(3) . ?
C454 C455 1.394(4) . ?
C455 C456 1.391(3) . ?
C455 H455 0.9500 . ?
C456 H456 0.9500 . ?
C551 C552 1.394(3) . ?
C551 C556 1.403(3) . ?
C552 C553 1.392(4) . ?
C552 H552 0.9500 . ?
C553 C554 1.389(4) . ?
C553 H553 0.9500 . ?
C554 O5 1.371(3) . ?
C554 C555 1.399(4) . ?
C555 C556 1.376(3) . ?
C555 H555 0.9500 . ?
C556 H556 0.9500 . ?
C631 F61 1.332(3) . ?
C631 F63 1.346(3) . ?
C631 F62 1.347(3) . ?
C651 C652 1.383(3) . ?
C651 C656 1.404(3) . ?
C652 C653 1.405(3) . ?
C652 H652 0.9500 . ?
C653 C654 1.390(4) . ?
C653 H653 0.9500 . ?
C654 O6 1.363(3) . ?
C654 C655 1.391(4) . ?
C655 C656 1.381(3) . ?
C655 H655 0.9500 . ?
C656 H656 0.9500 . ?
B2 N51 1.547(3) . ?
B2 N41 1.555(3) . ?
B2 N61 1.559(3) . ?
B2 H2 1.09(3) . ?
N41 N42 1.364(3) . ?
N51 N52 1.364(3) . ?
N61 N62 1.357(3) . ?
C531 F51 1.334(3) . ?
C531 F52 1.340(4) . ?
C531 F53 1.343(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
C1 Cu1 N12 126.66(11) . . ?
C1 Cu1 N22 121.77(12) . . ?
N12 Cu1 N22 91.65(8) . . ?
C1 Cu1 N32 125.74(11) . . ?
N12 Cu1 N32 90.31(8) . . ?
N22 Cu1 N32 90.23(7) . . ?
O11 C1 Cu1 178.3(3) . . ?
N12 C13 C14 111.2(2) . . ?
N12 C13 C131 120.1(2) . . ?
C14 C13 C131 128.7(2) . . ?
C15 C14 C13 103.9(2) . . ?
C15 C14 H14 128.0 . . ?
C13 C14 H14 128.0 . . ?
N11 C15 C14 108.1(2) . . ?
N11 C15 C151 122.0(2) . . ?
C14 C15 C151 129.9(2) . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N22 C23 C24 111.9(2) . . ?
N22 C23 C231 120.5(2) . . ?
C24 C23 C231 127.6(2) . . ?
C25 C24 C23 104.3(2) . . ?
C25 C24 H24 127.8 . . ?
C23 C24 H24 127.8 . . ?
N21 C25 C24 107.8(2) . . ?
N21 C25 C251 125.5(2) . . ?
C24 C25 C251 126.7(2) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N32 C33 C34 112.0(2) . . ?
N32 C33 C331 121.9(2) . . ?
C34 C33 C331 126.1(2) . . ?
C33 C34 C35 104.3(2) . . ?
C33 C34 H34 127.8 . . ?
C35 C34 H34 127.8 . . ?
N31 C35 C34 107.7(2) . . ?
N31 C35 C351 124.6(2) . . ?
C34 C35 C351 127.6(2) . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F11 C131 F13 107.3(2) . . ?
F11 C131 F12 107.1(2) . . ?
F13 C131 F12 105.0(2) . . ?
F11 C131 C13 112.3(2) . . ?
F13 C131 C13 112.5(2) . . ?
F12 C131 C13 112.1(2) . . ?
C152 C151 C156 118.6(2) . . ?
C152 C151 C15 120.2(2) . . ?
C156 C151 C15 121.1(2) . . ?
C151 C152 C153 121.5(2) . . ?
C151 C152 H152 119.3 . . ?
C153 C152 H152 119.3 . . ?
C154 C153 C152 119.2(2) . . ?
C154 C153 H153 120.4 . . ?
C152 C153 H153 120.4 . . ?
O1 C154 C153 125.0(2) . . ?
O1 C154 C155 115.4(2) . . ?
C153 C154 C155 119.6(2) . . ?
C156 C155 C154 120.6(2) . . ?
C156 C155 H155 119.7 . . ?
C154 C155 H155 119.7 . . ?
C155 C156 C151 120.6(2) . . ?
C155 C156 H156 119.7 . . ?
C151 C156 H156 119.7 . . ?
F21 C231 F23 107.5(2) . . ?
F21 C231 F22 106.9(3) . . ?
F23 C231 F22 105.7(3) . . ?
F21 C231 C23 111.3(2) . . ?
F23 C231 C23 112.6(2) . . ?
F22 C231 C23 112.4(2) . . ?
C256 C251 C252 117.9(2) . . ?
C256 C251 C25 124.1(2) . . ?
C252 C251 C25 118.0(2) . . ?
C253 C252 C251 121.3(2) . . ?
C253 C252 H252 119.3 . . ?
C251 C252 H252 119.3 . . ?
C252 C253 C254 120.2(2) . . ?
C252 C253 H253 119.9 . . ?
C254 C253 H253 119.9 . . ?
O2 C254 C255 124.7(2) . . ?
O2 C254 C253 116.0(2) . . ?
C255 C254 C253 119.3(2) . . ?
C256 C255 C254 119.9(2) . . ?
C256 C255 H255 120.1 . . ?
C254 C255 H255 120.1 . . ?
C251 C256 C255 121.4(2) . . ?
C251 C256 H256 119.3 . . ?
C255 C256 H256 119.3 . . ?
F31 C331 F32 106.7(2) . . ?
F31 C331 F33 106.8(2) . . ?
F32 C331 F33 106.1(2) . . ?
F31 C331 C33 111.1(2) . . ?
F32 C331 C33 112.5(2) . . ?
F33 C331 C33 113.2(2) . . ?
C356 C351 C352 118.4(2) . . ?
C356 C351 C35 123.7(2) . . ?
C352 C351 C35 117.8(2) . . ?
C353 C352 C351 120.8(2) . . ?
C353 C352 H352 119.6 . . ?
C351 C352 H352 119.6 . . ?
C352 C353 C354 120.0(2) . . ?
C352 C353 H353 120.0 . . ?
C354 C353 H353 120.0 . . ?
O3 C354 C355 125.0(2) . . ?
O3 C354 C353 115.0(2) . . ?
C355 C354 C353 120.0(2) . . ?
C354 C355 C356 119.5(2) . . ?
C354 C355 H355 120.3 . . ?
C356 C355 H355 120.3 . . ?
C351 C356 C355 121.3(2) . . ?
C351 C356 H356 119.4 . . ?
C355 C356 H356 119.4 . . ?
N21 B1 N31 108.33(18) . . ?
N21 B1 N11 109.71(18) . . ?
N31 B1 N11 109.48(17) . . ?
N21 B1 H1 114.3(16) . . ?
N31 B1 H1 112.6(16) . . ?
N11 B1 H1 102.3(16) . . ?
N12 N11 C15 110.69(18) . . ?
N12 N11 B1 120.11(18) . . ?
C15 N11 B1 128.78(19) . . ?
C13 N12 N11 106.04(19) . . ?
C13 N12 Cu1 138.52(17) . . ?
N11 N12 Cu1 115.02(14) . . ?
C25 N21 N22 110.11(19) . . ?
C25 N21 B1 131.2(2) . . ?
N22 N21 B1 118.61(18) . . ?
C23 N22 N21 105.91(19) . . ?
C23 N22 Cu1 138.43(18) . . ?
N21 N22 Cu1 115.47(15) . . ?
C35 N31 N32 110.42(19) . . ?
C35 N31 B1 130.1(2) . . ?
N32 N31 B1 119.38(18) . . ?
C33 N32 N31 105.49(19) . . ?
C33 N32 Cu1 139.27(17) . . ?
N31 N32 Cu1 114.82(14) . . ?
C154 O1 C16 117.0(2) . . ?
C254 O2 C26 117.9(2) . . ?
C354 O3 C36 117.3(2) . . ?
C2 Cu2 N62 123.81(10) . . ?
C2 Cu2 N52 124.55(10) . . ?
N62 Cu2 N52 92.45(8) . . ?
C2 Cu2 N42 125.27(10) . . ?
N62 Cu2 N42 89.75(8) . . ?
N52 Cu2 N42 90.84(7) . . ?
O22 C2 Cu2 178.9(2) . . ?
N42 C43 C44 111.8(2) . . ?
N42 C43 C431 121.8(2) . . ?
C44 C43 C431 126.4(2) . . ?
C43 C44 C45 104.7(2) . . ?
C43 C44 H44 127.6 . . ?
C45 C44 H44 127.6 . . ?
N41 C45 C44 107.5(2) . . ?
N41 C45 C451 124.7(2) . . ?
C44 C45 C451 127.7(2) . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N52 C53 C54 111.8(2) . . ?
N52 C53 C531 120.5(2) . . ?
C54 C53 C531 127.7(2) . . ?
C55 C54 C53 104.4(2) . . ?
C55 C54 H54 127.8 . . ?
C53 C54 H54 127.8 . . ?
N51 C55 C54 107.8(2) . . ?
N51 C55 C551 123.6(2) . . ?
C54 C55 C551 128.6(2) . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N62 C63 C64 111.6(2) . . ?
N62 C63 C631 119.1(2) . . ?
C64 C63 C631 129.3(2) . . ?
C65 C64 C63 104.1(2) . . ?
C65 C64 H64 127.9 . . ?
C63 C64 H64 127.9 . . ?
N61 C65 C64 107.9(2) . . ?
N61 C65 C651 121.7(2) . . ?
C64 C65 C651 130.5(2) . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F41 C431 F43 106.9(2) . . ?
F41 C431 F42 106.4(2) . . ?
F43 C431 F42 106.5(2) . . ?
F41 C431 C43 110.9(2) . . ?
F43 C431 C43 113.3(2) . . ?
F42 C431 C43 112.5(2) . . ?
C456 C451 C452 118.3(2) . . ?
C456 C451 C45 123.5(2) . . ?
C452 C451 C45 118.2(2) . . ?
C453 C452 C451 120.9(2) . . ?
C453 C452 H452 119.6 . . ?
C451 C452 H452 119.6 . . ?
C452 C453 C454 120.1(2) . . ?
C452 C453 H453 119.9 . . ?
C454 C453 H453 119.9 . . ?
O4 C454 C455 124.7(2) . . ?
O4 C454 C453 115.6(2) . . ?
C455 C454 C453 119.7(2) . . ?
C456 C455 C454 119.6(2) . . ?
C456 C455 H455 120.2 . . ?
C454 C455 H455 120.2 . . ?
C451 C456 C455 121.3(2) . . ?
C451 C456 H456 119.4 . . ?
C455 C456 H456 119.4 . . ?
C552 C551 C556 118.3(2) . . ?
C552 C551 C55 120.0(2) . . ?
C556 C551 C55 121.7(2) . . ?
C553 C552 C551 121.1(2) . . ?
C553 C552 H552 119.5 . . ?
C551 C552 H552 119.5 . . ?
C554 C553 C552 119.7(2) . . ?
C554 C553 H553 120.1 . . ?
C552 C553 H553 120.1 . . ?
O5 C554 C553 125.8(2) . . ?
O5 C554 C555 114.4(2) . . ?
C553 C554 C555 119.8(2) . . ?
C556 C555 C554 120.1(2) . . ?
C556 C555 H555 120.0 . . ?
C554 C555 H555 120.0 . . ?
C555 C556 C551 121.0(2) . . ?
C555 C556 H556 119.5 . . ?
C551 C556 H556 119.5 . . ?
F61 C631 F63 107.0(2) . . ?
F61 C631 F62 107.3(2) . . ?
F63 C631 F62 105.5(2) . . ?
F61 C631 C63 112.0(2) . . ?
F63 C631 C63 112.2(2) . . ?
F62 C631 C63 112.38(19) . . ?
C652 C651 C656 118.7(2) . . ?
C652 C651 C65 120.9(2) . . ?
C656 C651 C65 120.3(2) . . ?
C651 C652 C653 120.8(2) . . ?
C651 C652 H652 119.6 . . ?
C653 C652 H652 119.6 . . ?
C654 C653 C652 119.5(2) . . ?
C654 C653 H653 120.3 . . ?
C652 C653 H653 120.3 . . ?
O6 C654 C653 124.6(2) . . ?
O6 C654 C655 115.4(2) . . ?
C653 C654 C655 120.1(2) . . ?
C656 C655 C654 120.0(2) . . ?
C656 C655 H655 120.0 . . ?
C654 C655 H655 120.0 . . ?
C655 C656 C651 120.9(2) . . ?
C655 C656 H656 119.5 . . ?
C651 C656 H656 119.5 . . ?
N51 B2 N41 108.89(18) . . ?
N51 B2 N61 109.39(18) . . ?
N41 B2 N61 109.10(17) . . ?
N51 B2 H2 115.4(16) . . ?
N41 B2 H2 112.7(16) . . ?
N61 B2 H2 101.0(16) . . ?
C45 N41 N42 110.21(19) . . ?
C45 N41 B2 130.3(2) . . ?
N42 N41 B2 119.00(18) . . ?
C43 N42 N41 105.69(19) . . ?
C43 N42 Cu2 139.53(17) . . ?
N41 N42 Cu2 114.71(14) . . ?
C55 N51 N52 110.22(19) . . ?
C55 N51 B2 129.6(2) . . ?
N52 N51 B2 119.75(18) . . ?
C53 N52 N51 105.84(19) . . ?
C53 N52 Cu2 139.53(17) . . ?
N51 N52 Cu2 114.56(14) . . ?
N62 N61 C65 110.72(18) . . ?
N62 N61 B2 119.81(18) . . ?
C65 N61 B2 129.46(19) . . ?
C63 N62 N61 105.68(19) . . ?
C63 N62 Cu2 139.40(16) . . ?
N61 N62 Cu2 114.92(14) . . ?
C454 O4 C46 117.8(2) . . ?
C554 O5 C56 117.0(3) . . ?
C654 O6 C66 117.1(2) . . ?
F51 C531 F52 106.6(2) . . ?
F51 C531 F53 106.9(2) . . ?
F52 C531 F53 106.1(3) . . ?
F51 C531 C53 111.5(2) . . ?
F52 C531 C53 112.4(2) . . ?
F53 C531 C53 112.8(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 C13 C14 C15 0.1(3) . . . . ?
C131 C13 C14 C15 179.6(2) . . . . ?
C13 C14 C15 N11 0.2(2) . . . . ?
C13 C14 C15 C151 -178.5(2) . . . . ?
N22 C23 C24 C25 -0.4(3) . . . . ?
C231 C23 C24 C25 -178.6(2) . . . . ?
C23 C24 C25 N21 0.0(3) . . . . ?
C23 C24 C25 C251 -176.8(2) . . . . ?
N32 C33 C34 C35 0.0(3) . . . . ?
C331 C33 C34 C35 179.7(2) . . . . ?
C33 C34 C35 N31 -0.1(3) . . . . ?
C33 C34 C35 C351 -178.0(2) . . . . ?
N12 C13 C131 F11 -176.9(2) . . . . ?
C14 C13 C131 F11 3.6(3) . . . . ?
N12 C13 C131 F13 -55.7(3) . . . . ?
C14 C13 C131 F13 124.8(3) . . . . ?
N12 C13 C131 F12 62.4(3) . . . . ?
C14 C13 C131 F12 -117.1(3) . . . . ?
N11 C15 C151 C152 -117.2(3) . . . . ?
C14 C15 C151 C152 61.5(3) . . . . ?
N11 C15 C151 C156 59.0(3) . . . . ?
C14 C15 C151 C156 -122.4(3) . . . . ?
C156 C151 C152 C153 -1.8(4) . . . . ?
C15 C151 C152 C153 174.4(2) . . . . ?
C151 C152 C153 C154 0.8(4) . . . . ?
C152 C153 C154 O1 -179.2(2) . . . . ?
C152 C153 C154 C155 0.4(4) . . . . ?
O1 C154 C155 C156 179.0(2) . . . . ?
C153 C154 C155 C156 -0.6(4) . . . . ?
C154 C155 C156 C151 -0.4(4) . . . . ?
C152 C151 C156 C155 1.6(4) . . . . ?
C15 C151 C156 C155 -174.6(2) . . . . ?
N22 C23 C231 F21 164.0(3) . . . . ?
C24 C23 C231 F21 -18.0(4) . . . . ?
N22 C23 C231 F23 -75.2(3) . . . . ?
C24 C23 C231 F23 102.8(3) . . . . ?
N22 C23 C231 F22 44.1(3) . . . . ?
C24 C23 C231 F22 -137.9(3) . . . . ?
N21 C25 C251 C256 43.3(4) . . . . ?
C24 C25 C251 C256 -140.5(3) . . . . ?
N21 C25 C251 C252 -138.0(2) . . . . ?
C24 C25 C251 C252 38.3(4) . . . . ?
C256 C251 C252 C253 -0.9(4) . . . . ?
C25 C251 C252 C253 -179.7(2) . . . . ?
C251 C252 C253 C254 -0.7(4) . . . . ?
C252 C253 C254 O2 -179.5(2) . . . . ?
C252 C253 C254 C255 1.4(4) . . . . ?
O2 C254 C255 C256 -179.6(2) . . . . ?
C253 C254 C255 C256 -0.6(4) . . . . ?
C252 C251 C256 C255 1.7(3) . . . . ?
C25 C251 C256 C255 -179.5(2) . . . . ?
C254 C255 C256 C251 -1.0(4) . . . . ?
N32 C33 C331 F31 -137.7(2) . . . . ?
C34 C33 C331 F31 42.6(3) . . . . ?
N32 C33 C331 F32 102.7(3) . . . . ?
C34 C33 C331 F32 -77.0(3) . . . . ?
N32 C33 C331 F33 -17.6(3) . . . . ?
C34 C33 C331 F33 162.7(2) . . . . ?
N31 C35 C351 C356 51.4(3) . . . . ?
C34 C35 C351 C356 -131.0(3) . . . . ?
N31 C35 C351 C352 -128.5(2) . . . . ?
C34 C35 C351 C352 49.1(3) . . . . ?
C356 C351 C352 C353 -0.7(4) . . . . ?
C35 C351 C352 C353 179.2(2) . . . . ?
C351 C352 C353 C354 -0.5(4) . . . . ?
C352 C353 C354 O3 -179.6(2) . . . . ?
C352 C353 C354 C355 1.3(4) . . . . ?
O3 C354 C355 C356 -179.9(2) . . . . ?
C353 C354 C355 C356 -0.9(4) . . . . ?
C352 C351 C356 C355 1.1(3) . . . . ?
C35 C351 C356 C355 -178.8(2) . . . . ?
C354 C355 C356 C351 -0.3(4) . . . . ?
C14 C15 N11 N12 -0.5(2) . . . . ?
C151 C15 N11 N12 178.37(19) . . . . ?
C14 C15 N11 B1 -173.0(2) . . . . ?
C151 C15 N11 B1 5.9(3) . . . . ?
N21 B1 N11 N12 59.6(2) . . . . ?
N31 B1 N11 N12 -59.2(3) . . . . ?
N21 B1 N11 C15 -128.5(2) . . . . ?
N31 B1 N11 C15 112.7(2) . . . . ?
C14 C13 N12 N11 -0.4(3) . . . . ?
C131 C13 N12 N11 -179.99(19) . . . . ?
C14 C13 N12 Cu1 171.38(18) . . . . ?
C131 C13 N12 Cu1 -8.2(4) . . . . ?
C15 N11 N12 C13 0.6(2) . . . . ?
B1 N11 N12 C13 173.84(18) . . . . ?
C15 N11 N12 Cu1 -173.43(14) . . . . ?
B1 N11 N12 Cu1 -0.2(2) . . . . ?
C24 C25 N21 N22 0.4(3) . . . . ?
C251 C25 N21 N22 177.3(2) . . . . ?
C24 C25 N21 B1 -176.8(2) . . . . ?
C251 C25 N21 B1 0.0(4) . . . . ?
N31 B1 N21 C25 -122.6(2) . . . . ?
N11 B1 N21 C25 117.9(2) . . . . ?
N31 B1 N21 N22 60.3(2) . . . . ?
N11 B1 N21 N22 -59.2(2) . . . . ?
C24 C23 N22 N21 0.7(3) . . . . ?
C231 C23 N22 N21 179.0(2) . . . . ?
C24 C23 N22 Cu1 175.21(18) . . . . ?
C231 C23 N22 Cu1 -6.5(4) . . . . ?
C25 N21 N22 C23 -0.7(3) . . . . ?
B1 N21 N22 C23 177.00(19) . . . . ?
C25 N21 N22 Cu1 -176.67(15) . . . . ?
B1 N21 N22 Cu1 1.0(2) . . . . ?
C34 C35 N31 N32 0.2(3) . . . . ?
C351 C35 N31 N32 178.2(2) . . . . ?
C34 C35 N31 B1 -177.1(2) . . . . ?
C351 C35 N31 B1 0.9(4) . . . . ?
N21 B1 N31 C35 113.8(2) . . . . ?
N11 B1 N31 C35 -126.6(2) . . . . ?
N21 B1 N31 N32 -63.3(2) . . . . ?
N11 B1 N31 N32 56.3(3) . . . . ?
C34 C33 N32 N31 0.1(3) . . . . ?
C331 C33 N32 N31 -179.7(2) . . . . ?
C34 C33 N32 Cu1 171.81(18) . . . . ?
C331 C33 N32 Cu1 -7.9(4) . . . . ?
C35 N31 N32 C33 -0.2(2) . . . . ?
B1 N31 N32 C33 177.48(19) . . . . ?
C35 N31 N32 Cu1 -174.21(14) . . . . ?
B1 N31 N32 Cu1 3.4(2) . . . . ?
C153 C154 O1 C16 5.3(4) . . . . ?
C155 C154 O1 C16 -174.4(2) . . . . ?
C255 C254 O2 C26 2.6(4) . . . . ?
C253 C254 O2 C26 -176.4(2) . . . . ?
C355 C354 O3 C36 -1.3(4) . . . . ?
C353 C354 O3 C36 179.7(3) . . . . ?
N42 C43 C44 C45 0.0(3) . . . . ?
C431 C43 C44 C45 -178.5(2) . . . . ?
C43 C44 C45 N41 -0.1(3) . . . . ?
C43 C44 C45 C451 -177.4(2) . . . . ?
N52 C53 C54 C55 0.4(3) . . . . ?
C531 C53 C54 C55 179.8(2) . . . . ?
C53 C54 C55 N51 -0.1(3) . . . . ?
C53 C54 C55 C551 179.6(2) . . . . ?
N62 C63 C64 C65 0.6(3) . . . . ?
C631 C63 C64 C65 -177.2(2) . . . . ?
C63 C64 C65 N61 -0.7(2) . . . . ?
C63 C64 C65 C651 179.0(2) . . . . ?
N42 C43 C431 F41 144.9(2) . . . . ?
C44 C43 C431 F41 -36.8(3) . . . . ?
N42 C43 C431 F43 24.7(3) . . . . ?
C44 C43 C431 F43 -157.0(2) . . . . ?
N42 C43 C431 F42 -96.2(3) . . . . ?
C44 C43 C431 F42 82.2(3) . . . . ?
N41 C45 C451 C456 40.1(4) . . . . ?
C44 C45 C451 C456 -143.0(3) . . . . ?
N41 C45 C451 C452 -140.7(2) . . . . ?
C44 C45 C451 C452 36.2(4) . . . . ?
C456 C451 C452 C453 -2.4(4) . . . . ?
C45 C451 C452 C453 178.3(2) . . . . ?
C451 C452 C453 C454 -0.5(4) . . . . ?
C452 C453 C454 O4 -178.3(2) . . . . ?
C452 C453 C454 C455 3.0(4) . . . . ?
O4 C454 C455 C456 178.9(2) . . . . ?
C453 C454 C455 C456 -2.5(4) . . . . ?
C452 C451 C456 C455 2.9(4) . . . . ?
C45 C451 C456 C455 -177.9(2) . . . . ?
C454 C455 C456 C451 -0.5(4) . . . . ?
N51 C55 C551 C552 -125.9(3) . . . . ?
C54 C55 C551 C552 54.4(4) . . . . ?
N51 C55 C551 C556 54.1(3) . . . . ?
C54 C55 C551 C556 -125.6(3) . . . . ?
C556 C551 C552 C553 -0.8(4) . . . . ?
C55 C551 C552 C553 179.3(2) . . . . ?
C551 C552 C553 C554 0.9(4) . . . . ?
C552 C553 C554 O5 179.7(3) . . . . ?
C552 C553 C554 C555 -0.3(4) . . . . ?
O5 C554 C555 C556 179.8(2) . . . . ?
C553 C554 C555 C556 -0.2(4) . . . . ?
C554 C555 C556 C551 0.3(4) . . . . ?
C552 C551 C556 C555 0.2(4) . . . . ?
C55 C551 C556 C555 -179.8(2) . . . . ?
N62 C63 C631 F61 179.3(2) . . . . ?
C64 C63 C631 F61 -3.1(4) . . . . ?
N62 C63 C631 F63 -60.3(3) . . . . ?
C64 C63 C631 F63 117.4(3) . . . . ?
N62 C63 C631 F62 58.5(3) . . . . ?
C64 C63 C631 F62 -123.9(3) . . . . ?
N61 C65 C651 C652 -119.6(2) . . . . ?
C64 C65 C651 C652 60.8(3) . . . . ?
N61 C65 C651 C656 56.7(3) . . . . ?
C64 C65 C651 C656 -123.0(3) . . . . ?
C656 C651 C652 C653 -1.1(4) . . . . ?
C65 C651 C652 C653 175.2(2) . . . . ?
C651 C652 C653 C654 -0.3(4) . . . . ?
C652 C653 C654 O6 -178.9(2) . . . . ?
C652 C653 C654 C655 1.4(4) . . . . ?
O6 C654 C655 C656 179.1(2) . . . . ?
C653 C654 C655 C656 -1.1(4) . . . . ?
C654 C655 C656 C651 -0.3(4) . . . . ?
C652 C651 C656 C655 1.4(4) . . . . ?
C65 C651 C656 C655 -174.9(2) . . . . ?
C44 C45 N41 N42 0.1(3) . . . . ?
C451 C45 N41 N42 177.6(2) . . . . ?
C44 C45 N41 B2 -171.2(2) . . . . ?
C451 C45 N41 B2 6.3(4) . . . . ?
N51 B2 N41 C45 -125.8(2) . . . . ?
N61 B2 N41 C45 114.8(2) . . . . ?
N51 B2 N41 N42 63.5(2) . . . . ?
N61 B2 N41 N42 -55.8(3) . . . . ?
C44 C43 N42 N41 0.1(3) . . . . ?
C431 C43 N42 N41 178.7(2) . . . . ?
C44 C43 N42 Cu2 176.69(18) . . . . ?
C431 C43 N42 Cu2 -4.7(4) . . . . ?
C45 N41 N42 C43 -0.2(2) . . . . ?
B2 N41 N42 C43 172.28(19) . . . . ?
C45 N41 N42 Cu2 -177.70(14) . . . . ?
B2 N41 N42 Cu2 -5.3(2) . . . . ?
C54 C55 N51 N52 -0.2(3) . . . . ?
C551 C55 N51 N52 -179.9(2) . . . . ?
C54 C55 N51 B2 -172.3(2) . . . . ?
C551 C55 N51 B2 8.0(4) . . . . ?
N41 B2 N51 C55 113.7(2) . . . . ?
N61 B2 N51 C55 -127.2(2) . . . . ?
N41 B2 N51 N52 -57.7(2) . . . . ?
N61 B2 N51 N52 61.4(2) . . . . ?
C54 C53 N52 N51 -0.5(3) . . . . ?
C531 C53 N52 N51 -179.98(19) . . . . ?
C54 C53 N52 Cu2 176.01(18) . . . . ?
C531 C53 N52 Cu2 -3.5(4) . . . . ?
C55 N51 N52 C53 0.4(2) . . . . ?
B2 N51 N52 C53 173.40(19) . . . . ?
C55 N51 N52 Cu2 -177.09(15) . . . . ?
B2 N51 N52 Cu2 -4.1(2) . . . . ?
C64 C65 N61 N62 0.6(2) . . . . ?
C651 C65 N61 N62 -179.13(19) . . . . ?
C64 C65 N61 B2 -178.1(2) . . . . ?
C651 C65 N61 B2 2.2(3) . . . . ?
N51 B2 N61 N62 -58.5(2) . . . . ?
N41 B2 N61 N62 60.5(2) . . . . ?
N51 B2 N61 C65 120.1(2) . . . . ?
N41 B2 N61 C65 -120.9(2) . . . . ?
C64 C63 N62 N61 -0.2(2) . . . . ?
C631 C63 N62 N61 177.83(19) . . . . ?
C64 C63 N62 Cu2 178.82(17) . . . . ?
C631 C63 N62 Cu2 -3.1(4) . . . . ?
C65 N61 N62 C63 -0.3(2) . . . . ?
B2 N61 N62 C63 178.59(18) . . . . ?
C65 N61 N62 Cu2 -179.56(14) . . . . ?
B2 N61 N62 Cu2 -0.7(2) . . . . ?
C455 C454 O4 C46 -7.4(4) . . . . ?
C453 C454 O4 C46 173.9(3) . . . . ?
C553 C554 O5 C56 3.9(4) . . . . ?
C555 C554 O5 C56 -176.1(3) . . . . ?
C653 C654 O6 C66 -3.4(4) . . . . ?
C655 C654 O6 C66 176.3(3) . . . . ?
N52 C53 C531 F51 -175.5(3) . . . . ?
C54 C53 C531 F51 5.1(4) . . . . ?
N52 C53 C531 F52 -55.8(4) . . . . ?
C54 C53 C531 F52 124.8(4) . . . . ?
N52 C53 C531 F53 64.2(4) . . . . ?
C54 C53 C531 F53 -115.2(3) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_Na4aprime
_database_code_depnum_ccdc_archive 'CCDC 1430370'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H18 B F9 N9 Na O7'
_chemical_formula_sum            'C30 H18 B F9 N9 Na O7'
_chemical_formula_weight         821.33

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   9.32258(10)
_cell_length_b                   23.3536(3)
_cell_length_c                   15.70665(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.3724(10)
_cell_angle_gamma                90
_cell_volume                     3391.32(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    10327
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      71.96

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            20217
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6614
_reflns_number_gt                5643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.3075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6614
_refine_ls_number_parameters     524
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.52769(7) 0.03601(3) 0.77896(4) 0.02181(15) Uani 1 1 d . . . . .
B1 B 0.58689(18) 0.16385(7) 0.68908(11) 0.0166(3) Uani 1 1 d . . . . .
H1 H 0.610(2) 0.2061(8) 0.6615(12) 0.016(5) Uiso 1 1 d . . . . .
O1W O 0.5871(2) -0.00183(7) 0.91108(10) 0.0457(4) Uani 1 1 d D . . . .
H1W1 H 0.650(3) 0.0131(13) 0.9467(19) 0.069 Uiso 1 1 d D U . . .
H1W2 H 0.554(3) -0.0289(12) 0.935(2) 0.069 Uiso 1 1 d D U . . .
N11 N 0.47834(14) 0.17209(6) 0.75528(8) 0.0166(3) Uani 1 1 d . . . . .
N12 N 0.46888(15) 0.13461(6) 0.82031(9) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.38290(18) 0.16011(7) 0.87053(11) 0.0214(3) Uani 1 1 d . . . . .
C131 C 0.3468(2) 0.13066(8) 0.94904(12) 0.0273(4) Uani 1 1 d . . . . .
F11 F 0.25395(19) 0.16080(8) 0.98805(10) 0.0661(5) Uani 1 1 d . . . . .
F12 F 0.28956(16) 0.07908(6) 0.93265(8) 0.0491(4) Uani 1 1 d . . . . .
F13 F 0.46368(13) 0.12200(5) 1.00767(7) 0.0365(3) Uani 1 1 d . . . . .
C14 C 0.33530(18) 0.21376(7) 0.83951(11) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.2743 0.2400 0.8640 0.027 Uiso 1 1 calc R U . . .
C15 C 0.39781(16) 0.21971(7) 0.76494(10) 0.0176(3) Uani 1 1 d . . . . .
C151 C 0.37710(16) 0.26519(7) 0.69924(10) 0.0179(3) Uani 1 1 d . . . . .
C152 C 0.40031(18) 0.32238(7) 0.72245(11) 0.0225(3) Uani 1 1 d . . . . .
H152 H 0.4354 0.3319 0.7802 0.027 Uiso 1 1 calc R U . . .
C153 C 0.37253(19) 0.36542(7) 0.66172(11) 0.0239(3) Uani 1 1 d . . . . .
H153 H 0.3870 0.4045 0.6771 0.029 Uiso 1 1 calc R U . . .
C154 C 0.32310(17) 0.34984(7) 0.57800(11) 0.0221(3) Uani 1 1 d . . . . .
C155 C 0.29984(17) 0.29347(8) 0.55260(11) 0.0223(3) Uani 1 1 d . . . . .
H155 H 0.2666 0.2841 0.4945 0.027 Uiso 1 1 calc R U . . .
C156 C 0.32652(17) 0.25105(7) 0.61428(10) 0.0199(3) Uani 1 1 d . . . . .
H156 H 0.3103 0.2121 0.5987 0.024 Uiso 1 1 calc R U . . .
N13 N 0.28786(17) 0.39513(7) 0.51408(10) 0.0277(3) Uani 1 1 d . . . . .
O131 O 0.27881(18) 0.44462(6) 0.54053(10) 0.0407(4) Uani 1 1 d . . . . .
O132 O 0.26694(17) 0.38159(7) 0.43845(9) 0.0373(3) Uani 1 1 d . . . . .
N21 N 0.73207(14) 0.13931(6) 0.73311(8) 0.0165(3) Uani 1 1 d . . . . .
N22 N 0.74972(15) 0.08229(6) 0.74876(9) 0.0181(3) Uani 1 1 d . . . . .
C23 C 0.89034(17) 0.07622(7) 0.77653(10) 0.0197(3) Uani 1 1 d . . . . .
C231 C 0.94936(19) 0.01883(8) 0.80390(12) 0.0252(4) Uani 1 1 d . . . . .
F21 F 1.09182(11) 0.01611(5) 0.79969(8) 0.0327(2) Uani 1 1 d . . . . .
F22 F 0.93128(17) 0.00582(6) 0.88369(9) 0.0561(4) Uani 1 1 d . . . . .
F23 F 0.89065(14) -0.02345(5) 0.75366(10) 0.0490(4) Uani 1 1 d . . . . .
C24 C 0.96545(17) 0.12778(7) 0.77843(11) 0.0219(3) Uani 1 1 d . . . . .
H24 H 1.0659 0.1342 0.7948 0.026 Uiso 1 1 calc R U . . .
C25 C 0.85982(17) 0.16752(7) 0.75100(10) 0.0183(3) Uani 1 1 d . . . . .
C251 C 0.87817(17) 0.23011(7) 0.74339(10) 0.0178(3) Uani 1 1 d . . . . .
C252 C 0.98867(17) 0.25044(7) 0.69934(11) 0.0212(3) Uani 1 1 d . . . . .
H252 H 1.0442 0.2242 0.6708 0.025 Uiso 1 1 calc R U . . .
C253 C 1.01808(17) 0.30851(7) 0.69686(11) 0.0213(3) Uani 1 1 d . . . . .
H253 H 1.0933 0.3225 0.6671 0.026 Uiso 1 1 calc R U . . .
C254 C 0.93534(17) 0.34557(7) 0.73880(10) 0.0184(3) Uani 1 1 d . . . . .
C255 C 0.82164(17) 0.32716(7) 0.78115(11) 0.0212(3) Uani 1 1 d . . . . .
H255 H 0.7646 0.3537 0.8080 0.025 Uiso 1 1 calc R U . . .
C256 C 0.79385(17) 0.26895(7) 0.78313(11) 0.0215(3) Uani 1 1 d . . . . .
H256 H 0.7168 0.2553 0.8117 0.026 Uiso 1 1 calc R U . . .
N23 N 0.97440(15) 0.40647(6) 0.74128(9) 0.0206(3) Uani 1 1 d . . . . .
O231 O 0.90139(15) 0.44022(5) 0.77811(8) 0.0273(3) Uani 1 1 d . . . . .
O232 O 1.07982(14) 0.42195(5) 0.70755(9) 0.0290(3) Uani 1 1 d . . . . .
N31 N 0.52089(14) 0.12331(6) 0.61616(8) 0.0166(3) Uani 1 1 d . . . . .
N32 N 0.43468(14) 0.07866(6) 0.63106(8) 0.0173(3) Uani 1 1 d . . . . .
C33 C 0.38458(16) 0.05682(7) 0.55379(10) 0.0174(3) Uani 1 1 d . . . . .
C331 C 0.27939(16) 0.00966(7) 0.54458(10) 0.0177(3) Uani 1 1 d . . . . .
C332 C 0.21788(18) -0.01084(7) 0.61532(11) 0.0221(3) Uani 1 1 d . . . . .
H332 H 0.2472 0.0050 0.6705 0.027 Uiso 1 1 calc R U . . .
C333 C 0.11484(18) -0.05387(8) 0.60612(11) 0.0228(3) Uani 1 1 d . . . . .
H333 H 0.0739 -0.0679 0.6544 0.027 Uiso 1 1 calc R U . . .
C334 C 0.07276(17) -0.07598(7) 0.52492(11) 0.0203(3) Uani 1 1 d . . . . .
C335 C 0.13118(17) -0.05695(7) 0.45334(11) 0.0218(3) Uani 1 1 d . . . . .
H335 H 0.1006 -0.0728 0.3983 0.026 Uiso 1 1 calc R U . . .
C336 C 0.23517(17) -0.01431(7) 0.46358(11) 0.0213(3) Uani 1 1 d . . . . .
H336 H 0.2771 -0.0011 0.4151 0.026 Uiso 1 1 calc R U . . .
C34 C 0.44105(17) 0.08684(7) 0.48811(10) 0.0194(3) Uani 1 1 d . . . . .
H34 H 0.4239 0.0799 0.4281 0.023 Uiso 1 1 calc R U . . .
C35 C 0.52653(16) 0.12846(7) 0.53028(10) 0.0174(3) Uani 1 1 d . . . . .
C351 C 0.61331(18) 0.17270(7) 0.49118(10) 0.0211(3) Uani 1 1 d . . . . .
F31 F 0.74516(10) 0.18113(4) 0.53471(6) 0.0251(2) Uani 1 1 d . . . . .
F32 F 0.54887(12) 0.22414(5) 0.48379(7) 0.0315(2) Uani 1 1 d . . . . .
F33 F 0.63398(11) 0.15672(5) 0.41127(6) 0.0287(2) Uani 1 1 d . . . . .
N33 N -0.03780(15) -0.12118(6) 0.51429(10) 0.0240(3) Uani 1 1 d . . . . .
O331 O -0.08325(15) -0.14022(6) 0.57870(9) 0.0359(3) Uani 1 1 d . . . . .
O332 O -0.08090(15) -0.13780(6) 0.44128(9) 0.0332(3) Uani 1 1 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
Na1 O1W 2.2581(16) . ?
Na1 N22 2.4351(15) . ?
Na1 N12 2.4731(15) . ?
Na1 O231 2.5291(14) 2_646 ?
Na1 N32 2.5737(15) . ?
Na1 O232 2.8633(14) 2_646 ?
Na1 N23 3.0418(15) 2_646 ?
B1 N21 1.549(2) . ?
B1 N31 1.551(2) . ?
B1 N11 1.553(2) . ?
B1 H1 1.11(2) . ?
O1W H1W1 0.83(2) . ?
O1W H1W2 0.82(2) . ?
N11 N12 1.3566(19) . ?
N11 C15 1.361(2) . ?
N12 C13 1.335(2) . ?
C13 C14 1.396(2) . ?
C13 C131 1.488(2) . ?
C131 F11 1.326(2) . ?
C131 F12 1.329(2) . ?
C131 F13 1.348(2) . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C151 1.476(2) . ?
C151 C152 1.394(2) . ?
C151 C156 1.397(2) . ?
C152 C153 1.387(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.385(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.385(3) . ?
C154 N13 1.466(2) . ?
C155 C156 1.386(2) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N13 O132 1.221(2) . ?
N13 O131 1.235(2) . ?
N21 C25 1.358(2) . ?
N21 N22 1.3603(18) . ?
N22 C23 1.335(2) . ?
C23 C24 1.391(2) . ?
C23 C231 1.491(2) . ?
C231 F22 1.321(2) . ?
C231 F23 1.337(2) . ?
C231 F21 1.340(2) . ?
C24 C25 1.381(2) . ?
C24 H24 0.9500 . ?
C25 C251 1.478(2) . ?
C251 C252 1.396(2) . ?
C251 C256 1.399(2) . ?
C252 C253 1.385(2) . ?
C252 H252 0.9500 . ?
C253 C254 1.381(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.390(2) . ?
C254 N23 1.467(2) . ?
C255 C256 1.385(2) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N23 O232 1.229(2) . ?
N23 O231 1.2331(19) . ?
N23 Na1 3.0416(15) 2_656 ?
O231 Na1 2.5291(14) 2_656 ?
O232 Na1 2.8633(14) 2_656 ?
N31 N32 1.3551(19) . ?
N31 C35 1.362(2) . ?
N32 C33 1.344(2) . ?
C33 C34 1.404(2) . ?
C33 C331 1.469(2) . ?
C331 C332 1.399(2) . ?
C331 C336 1.403(2) . ?
C332 C333 1.385(2) . ?
C332 H332 0.9500 . ?
C333 C334 1.385(2) . ?
C333 H333 0.9500 . ?
C334 C335 1.384(2) . ?
C334 N33 1.470(2) . ?
C335 C336 1.385(2) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C34 C35 1.372(2) . ?
C34 H34 0.9500 . ?
C35 C351 1.492(2) . ?
C351 F32 1.341(2) . ?
C351 F31 1.342(2) . ?
C351 F33 1.3468(19) . ?
N33 O332 1.228(2) . ?
N33 O331 1.229(2) . ?

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
O1W Na1 N22 103.78(6) . . ?
O1W Na1 N12 99.18(6) . . ?
N22 Na1 N12 81.98(5) . . ?
O1W Na1 O231 86.28(6) . 2_646 ?
N22 Na1 O231 93.22(5) . 2_646 ?
N12 Na1 O231 173.43(5) . 2_646 ?
O1W Na1 N32 174.55(7) . . ?
N22 Na1 N32 81.30(5) . . ?
N12 Na1 N32 79.42(5) . . ?
O231 Na1 N32 95.48(5) 2_646 . ?
O1W Na1 O232 67.35(5) . 2_646 ?
N22 Na1 O232 137.88(5) . 2_646 ?
N12 Na1 O232 139.04(5) . 2_646 ?
O231 Na1 O232 46.64(4) 2_646 2_646 ?
N32 Na1 O232 110.26(5) . 2_646 ?
O1W Na1 N23 72.81(5) . 2_646 ?
N22 Na1 N23 114.54(5) . 2_646 ?
N12 Na1 N23 162.72(5) . 2_646 ?
O231 Na1 N23 23.33(4) 2_646 2_646 ?
N32 Na1 N23 107.08(4) . 2_646 ?
O232 Na1 N23 23.78(4) 2_646 2_646 ?
N21 B1 N31 110.18(13) . . ?
N21 B1 N11 110.74(13) . . ?
N31 B1 N11 109.82(12) . . ?
N21 B1 H1 107.6(10) . . ?
N31 B1 H1 109.4(10) . . ?
N11 B1 H1 109.0(10) . . ?
Na1 O1W H1W1 121(2) . . ?
Na1 O1W H1W2 132(2) . . ?
H1W1 O1W H1W2 107(3) . . ?
N12 N11 C15 110.68(13) . . ?
N12 N11 B1 122.35(13) . . ?
C15 N11 B1 126.29(13) . . ?
C13 N12 N11 105.01(13) . . ?
C13 N12 Na1 137.80(11) . . ?
N11 N12 Na1 111.41(10) . . ?
N12 C13 C14 112.47(15) . . ?
N12 C13 C131 120.01(15) . . ?
C14 C13 C131 127.51(16) . . ?
F11 C131 F12 107.49(17) . . ?
F11 C131 F13 106.40(16) . . ?
F12 C131 F13 105.40(15) . . ?
F11 C131 C13 111.60(16) . . ?
F12 C131 C13 112.74(15) . . ?
F13 C131 C13 112.76(15) . . ?
C15 C14 C13 103.69(14) . . ?
C15 C14 H14 128.2 . . ?
C13 C14 H14 128.2 . . ?
N11 C15 C14 108.13(14) . . ?
N11 C15 C151 122.31(14) . . ?
C14 C15 C151 129.34(15) . . ?
C152 C151 C156 119.89(15) . . ?
C152 C151 C15 120.31(15) . . ?
C156 C151 C15 119.71(15) . . ?
C153 C152 C151 120.37(16) . . ?
C153 C152 H152 119.8 . . ?
C151 C152 H152 119.8 . . ?
C154 C153 C152 118.20(16) . . ?
C154 C153 H153 120.9 . . ?
C152 C153 H153 120.9 . . ?
C155 C154 C153 122.96(16) . . ?
C155 C154 N13 118.39(15) . . ?
C153 C154 N13 118.59(16) . . ?
C154 C155 C156 118.09(15) . . ?
C154 C155 H155 121.0 . . ?
C156 C155 H155 121.0 . . ?
C155 C156 C151 120.49(15) . . ?
C155 C156 H156 119.8 . . ?
C151 C156 H156 119.8 . . ?
O132 N13 O131 124.10(16) . . ?
O132 N13 C154 118.25(16) . . ?
O131 N13 C154 117.64(15) . . ?
C25 N21 N22 110.79(13) . . ?
C25 N21 B1 127.27(13) . . ?
N22 N21 B1 121.43(13) . . ?
C23 N22 N21 104.71(13) . . ?
C23 N22 Na1 135.46(11) . . ?
N21 N22 Na1 112.56(9) . . ?
N22 C23 C24 112.68(14) . . ?
N22 C23 C231 120.01(15) . . ?
C24 C23 C231 127.28(15) . . ?
F22 C231 F23 107.32(17) . . ?
F22 C231 F21 106.50(15) . . ?
F23 C231 F21 105.62(15) . . ?
F22 C231 C23 113.14(15) . . ?
F23 C231 C23 112.70(15) . . ?
F21 C231 C23 111.09(14) . . ?
C25 C24 C23 103.78(14) . . ?
C25 C24 H24 128.1 . . ?
C23 C24 H24 128.1 . . ?
N21 C25 C24 108.03(14) . . ?
N21 C25 C251 124.77(14) . . ?
C24 C25 C251 127.18(15) . . ?
C252 C251 C256 119.56(15) . . ?
C252 C251 C25 118.48(14) . . ?
C256 C251 C25 121.85(15) . . ?
C253 C252 C251 120.55(15) . . ?
C253 C252 H252 119.7 . . ?
C251 C252 H252 119.7 . . ?
C254 C253 C252 118.38(15) . . ?
C254 C253 H253 120.8 . . ?
C252 C253 H253 120.8 . . ?
C253 C254 C255 122.76(15) . . ?
C253 C254 N23 117.91(14) . . ?
C255 C254 N23 119.27(14) . . ?
C256 C255 C254 118.08(15) . . ?
C256 C255 H255 121.0 . . ?
C254 C255 H255 121.0 . . ?
C255 C256 C251 120.60(15) . . ?
C255 C256 H256 119.7 . . ?
C251 C256 H256 119.7 . . ?
O232 N23 O231 122.29(14) . . ?
O232 N23 C254 118.89(14) . . ?
O231 N23 C254 118.82(14) . . ?
O232 N23 Na1 69.95(9) . 2_656 ?
O231 N23 Na1 54.32(8) . 2_656 ?
C254 N23 Na1 164.36(10) . 2_656 ?
N23 O231 Na1 102.36(10) . 2_656 ?
N23 O232 Na1 86.27(9) . 2_656 ?
N32 N31 C35 109.76(13) . . ?
N32 N31 B1 122.01(12) . . ?
C35 N31 B1 127.97(13) . . ?
C33 N32 N31 106.34(13) . . ?
C33 N32 Na1 134.91(11) . . ?
N31 N32 Na1 108.37(9) . . ?
N32 C33 C34 110.75(14) . . ?
N32 C33 C331 121.58(14) . . ?
C34 C33 C331 127.61(15) . . ?
C332 C331 C336 118.76(15) . . ?
C332 C331 C33 120.99(14) . . ?
C336 C331 C33 120.21(15) . . ?
C333 C332 C331 121.00(15) . . ?
C333 C332 H332 119.5 . . ?
C331 C332 H332 119.5 . . ?
C332 C333 C334 118.51(15) . . ?
C332 C333 H333 120.7 . . ?
C334 C333 H333 120.7 . . ?
C335 C334 C333 122.27(15) . . ?
C335 C334 N33 118.79(15) . . ?
C333 C334 N33 118.94(15) . . ?
C334 C335 C336 118.64(15) . . ?
C334 C335 H335 120.7 . . ?
C336 C335 H335 120.7 . . ?
C335 C336 C331 120.81(15) . . ?
C335 C336 H336 119.6 . . ?
C331 C336 H336 119.6 . . ?
C35 C34 C33 104.38(14) . . ?
C35 C34 H34 127.8 . . ?
C33 C34 H34 127.8 . . ?
N31 C35 C34 108.76(14) . . ?
N31 C35 C351 124.10(14) . . ?
C34 C35 C351 127.14(15) . . ?
F32 C351 F31 106.46(14) . . ?
F32 C351 F33 106.47(13) . . ?
F31 C351 F33 106.51(13) . . ?
F32 C351 C35 113.28(13) . . ?
F31 C351 C35 113.66(14) . . ?
F33 C351 C35 109.98(14) . . ?
O332 N33 O331 123.23(15) . . ?
O332 N33 C334 118.27(15) . . ?
O331 N33 C334 118.50(14) . . ?

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
N21 B1 N11 N12 -37.49(19) . . . . ?
N31 B1 N11 N12 84.42(17) . . . . ?
N21 B1 N11 C15 132.16(15) . . . . ?
N31 B1 N11 C15 -105.93(17) . . . . ?
C15 N11 N12 C13 -0.70(17) . . . . ?
B1 N11 N12 C13 170.39(14) . . . . ?
C15 N11 N12 Na1 157.58(10) . . . . ?
B1 N11 N12 Na1 -31.33(16) . . . . ?
N11 N12 C13 C14 0.13(19) . . . . ?
Na1 N12 C13 C14 -149.01(13) . . . . ?
N11 N12 C13 C131 179.44(15) . . . . ?
Na1 N12 C13 C131 30.3(3) . . . . ?
N12 C13 C131 F11 -176.35(17) . . . . ?
C14 C13 C131 F11 2.9(3) . . . . ?
N12 C13 C131 F12 -55.3(2) . . . . ?
C14 C13 C131 F12 123.9(2) . . . . ?
N12 C13 C131 F13 64.0(2) . . . . ?
C14 C13 C131 F13 -116.8(2) . . . . ?
N12 C13 C14 C15 0.5(2) . . . . ?
C131 C13 C14 C15 -178.79(17) . . . . ?
N12 N11 C15 C14 1.01(18) . . . . ?
B1 N11 C15 C14 -169.65(14) . . . . ?
N12 N11 C15 C151 -174.09(14) . . . . ?
B1 N11 C15 C151 15.3(2) . . . . ?
C13 C14 C15 N11 -0.87(18) . . . . ?
C13 C14 C15 C151 173.78(16) . . . . ?
N11 C15 C151 C152 -130.40(17) . . . . ?
C14 C15 C151 C152 55.6(2) . . . . ?
N11 C15 C151 C156 53.1(2) . . . . ?
C14 C15 C151 C156 -120.92(19) . . . . ?
C156 C151 C152 C153 0.4(2) . . . . ?
C15 C151 C152 C153 -176.10(15) . . . . ?
C151 C152 C153 C154 -0.7(3) . . . . ?
C152 C153 C154 C155 0.3(3) . . . . ?
C152 C153 C154 N13 177.57(15) . . . . ?
C153 C154 C155 C156 0.5(2) . . . . ?
N13 C154 C155 C156 -176.83(15) . . . . ?
C154 C155 C156 C151 -0.8(2) . . . . ?
C152 C151 C156 C155 0.3(2) . . . . ?
C15 C151 C156 C155 176.89(14) . . . . ?
C155 C154 N13 O132 -14.2(2) . . . . ?
C153 C154 N13 O132 168.42(16) . . . . ?
C155 C154 N13 O131 164.63(16) . . . . ?
C153 C154 N13 O131 -12.8(2) . . . . ?
N31 B1 N21 C25 131.41(15) . . . . ?
N11 B1 N21 C25 -106.89(17) . . . . ?
N31 B1 N21 N22 -39.65(19) . . . . ?
N11 B1 N21 N22 82.05(17) . . . . ?
C25 N21 N22 C23 0.03(17) . . . . ?
B1 N21 N22 C23 172.43(14) . . . . ?
C25 N21 N22 Na1 155.14(10) . . . . ?
B1 N21 N22 Na1 -32.46(16) . . . . ?
N21 N22 C23 C24 -0.74(18) . . . . ?
Na1 N22 C23 C24 -147.08(13) . . . . ?
N21 N22 C23 C231 177.39(14) . . . . ?
Na1 N22 C23 C231 31.0(2) . . . . ?
N22 C23 C231 F22 -82.7(2) . . . . ?
C24 C23 C231 F22 95.2(2) . . . . ?
N22 C23 C231 F23 39.3(2) . . . . ?
C24 C23 C231 F23 -142.86(18) . . . . ?
N22 C23 C231 F21 157.62(15) . . . . ?
C24 C23 C231 F21 -24.6(2) . . . . ?
N22 C23 C24 C25 1.13(19) . . . . ?
C231 C23 C24 C25 -176.83(16) . . . . ?
N22 N21 C25 C24 0.67(18) . . . . ?
B1 N21 C25 C24 -171.18(14) . . . . ?
N22 N21 C25 C251 -178.20(14) . . . . ?
B1 N21 C25 C251 10.0(2) . . . . ?
C23 C24 C25 N21 -1.05(18) . . . . ?
C23 C24 C25 C251 177.79(15) . . . . ?
N21 C25 C251 C252 -131.00(17) . . . . ?
C24 C25 C251 C252 50.3(2) . . . . ?
N21 C25 C251 C256 52.8(2) . . . . ?
C24 C25 C251 C256 -125.88(19) . . . . ?
C256 C251 C252 C253 1.9(2) . . . . ?
C25 C251 C252 C253 -174.41(15) . . . . ?
C251 C252 C253 C254 -0.1(3) . . . . ?
C252 C253 C254 C255 -1.9(3) . . . . ?
C252 C253 C254 N23 175.48(15) . . . . ?
C253 C254 C255 C256 2.0(2) . . . . ?
N23 C254 C255 C256 -175.34(14) . . . . ?
C254 C255 C256 C251 -0.1(2) . . . . ?
C252 C251 C256 C255 -1.8(2) . . . . ?
C25 C251 C256 C255 174.40(15) . . . . ?
C253 C254 N23 O232 -1.2(2) . . . . ?
C255 C254 N23 O232 176.20(15) . . . . ?
C253 C254 N23 O231 179.70(15) . . . . ?
C255 C254 N23 O231 -2.9(2) . . . . ?
C253 C254 N23 Na1 120.0(4) . . . 2_656 ?
C255 C254 N23 Na1 -62.6(4) . . . 2_656 ?
O232 N23 O231 Na1 17.62(17) . . . 2_656 ?
C254 N23 O231 Na1 -163.34(11) . . . 2_656 ?
O231 N23 O232 Na1 -15.17(15) . . . 2_656 ?
C254 N23 O232 Na1 165.79(12) . . . 2_656 ?
N21 B1 N31 N32 87.05(16) . . . . ?
N11 B1 N31 N32 -35.19(19) . . . . ?
N21 B1 N31 C35 -99.34(17) . . . . ?
N11 B1 N31 C35 138.42(15) . . . . ?
C35 N31 N32 C33 -1.17(16) . . . . ?
B1 N31 N32 C33 173.48(13) . . . . ?
C35 N31 N32 Na1 149.59(10) . . . . ?
B1 N31 N32 Na1 -35.76(15) . . . . ?
N31 N32 C33 C34 1.19(17) . . . . ?
Na1 N32 C33 C34 -137.92(13) . . . . ?
N31 N32 C33 C331 -176.03(13) . . . . ?
Na1 N32 C33 C331 44.9(2) . . . . ?
N32 C33 C331 C332 5.7(2) . . . . ?
C34 C33 C331 C332 -171.02(16) . . . . ?
N32 C33 C331 C336 -176.49(14) . . . . ?
C34 C33 C331 C336 6.8(2) . . . . ?
C336 C331 C332 C333 -0.2(2) . . . . ?
C33 C331 C332 C333 177.64(15) . . . . ?
C331 C332 C333 C334 -0.6(3) . . . . ?
C332 C333 C334 C335 0.7(3) . . . . ?
C332 C333 C334 N33 -179.27(15) . . . . ?
C333 C334 C335 C336 0.0(3) . . . . ?
N33 C334 C335 C336 179.91(15) . . . . ?
C334 C335 C336 C331 -0.7(2) . . . . ?
C332 C331 C336 C335 0.9(2) . . . . ?
C33 C331 C336 C335 -177.00(15) . . . . ?
N32 C33 C34 C35 -0.75(18) . . . . ?
C331 C33 C34 C35 176.26(15) . . . . ?
N32 N31 C35 C34 0.72(17) . . . . ?
B1 N31 C35 C34 -173.53(14) . . . . ?
N32 N31 C35 C351 -179.11(14) . . . . ?
B1 N31 C35 C351 6.6(2) . . . . ?
C33 C34 C35 N31 0.01(17) . . . . ?
C33 C34 C35 C351 179.84(15) . . . . ?
N31 C35 C351 F32 -80.12(19) . . . . ?
C34 C35 C351 F32 100.08(19) . . . . ?
N31 C35 C351 F31 41.6(2) . . . . ?
C34 C35 C351 F31 -138.23(16) . . . . ?
N31 C35 C351 F33 160.88(14) . . . . ?
C34 C35 C351 F33 -18.9(2) . . . . ?
C335 C334 N33 O332 -4.6(2) . . . . ?
C333 C334 N33 O332 175.37(16) . . . . ?
C335 C334 N33 O331 175.87(16) . . . . ?
C333 C334 N33 O331 -4.2(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
O1W H1W1 O131 0.83(2) 2.03(2) 2.860(2) 172(3) 4_666
O1W H1W2 F13 0.82(2) 2.36(2) 3.1438(19) 159(3) 3_657

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_Na4b
_database_code_depnum_ccdc_archive 'CCDC 1430371'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H36 B2 F36 N12 Na2 O2'
_chemical_formula_sum            'C66 H36 B2 F36 N12 Na2 O2'
_chemical_formula_weight         1780.67

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2747(2)
_cell_length_b                   12.5762(3)
_cell_length_c                   14.4865(3)
_cell_angle_alpha                109.484(2)
_cell_angle_beta                 104.948(2)
_cell_angle_gamma                102.991(2)
_cell_volume                     1758.61(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14448
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      72.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.645
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            22232
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         71.884
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6828
_reflns_number_gt                6297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0416P)²+0.7774P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6828
_refine_ls_number_parameters     757
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.088
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.06955(5) 0.66420(4) 0.04949(4) 0.02950(13) Uani 1 1 d . . . . .
B1 B 0.32447(13) 0.93738(12) 0.18859(11) 0.0212(3) Uani 1 1 d . . . . .
H1 H 0.4016(14) 1.0228(13) 0.2319(11) 0.020(3) Uiso 1 1 d . . . . .
N11 N 0.38395(10) 0.83658(9) 0.17983(8) 0.0215(2) Uani 1 1 d . . . . .
N12 N 0.30805(10) 0.71884(9) 0.12486(9) 0.0240(2) Uani 1 1 d . . . . .
C13 C 0.38888(13) 0.65815(12) 0.13732(11) 0.0267(3) Uani 1 1 d D . . . .
C14 C 0.51677(13) 0.73295(12) 0.20009(12) 0.0290(3) Uani 1 1 d . . . . .
H14 H 0.5911 0.7106 0.2205 0.035 Uiso 1 1 calc R U . . .
C15 C 0.51095(12) 0.84722(11) 0.22595(10) 0.0234(3) Uani 1 1 d . . . . .
C131 C 0.3403(13) 0.5243(6) 0.0877(10) 0.0323(8) Uani 0.41(2) 1 d D U P A 1
F11 F 0.3859(11) 0.4782(6) 0.1526(9) 0.065(2) Uani 0.41(2) 1 d D U P A 1
F12 F 0.3744(10) 0.4846(6) 0.0059(12) 0.064(3) Uani 0.41(2) 1 d D U P A 1
F13 F 0.2101(11) 0.4754(13) 0.0506(15) 0.044(2) Uani 0.41(2) 1 d D U P A 1
C13' C 0.3393(9) 0.5257(4) 0.0733(6) 0.0323(8) Uani 0.59(2) 1 d D U P A 2
F11' F 0.4131(4) 0.4718(3) 0.1118(8) 0.0598(17) Uani 0.59(2) 1 d D U P A 2
F12' F 0.3318(9) 0.4951(4) -0.0260(4) 0.0601(14) Uani 0.59(2) 1 d D U P A 2
F13' F 0.2180(8) 0.4762(9) 0.0687(11) 0.0450(17) Uani 0.59(2) 1 d D U P A 2
C151 C 0.62117(12) 0.96124(11) 0.29178(10) 0.0236(3) Uani 1 1 d . . . . .
C152 C 0.70596(13) 0.97315(13) 0.38691(11) 0.0292(3) Uani 1 1 d . . . . .
H152 H 0.6894 0.9100 0.4091 0.035 Uiso 1 1 calc R U . . .
C153 C 0.81389(14) 1.07610(14) 0.44917(11) 0.0331(3) Uani 1 1 d . . . . .
H153 H 0.8710 1.0832 0.5136 0.040 Uiso 1 1 calc R U . . .
C154 C 0.83883(13) 1.16882(12) 0.41774(11) 0.0304(3) Uani 1 1 d D . . . .
C155 C 0.75669(13) 1.15840(12) 0.32345(11) 0.0296(3) Uani 1 1 d . . . . .
H155 H 0.7740 1.2217 0.3016 0.036 Uiso 1 1 calc R U . . .
C156 C 0.64887(12) 1.05503(12) 0.26091(11) 0.0264(3) Uani 1 1 d . . . . .
H156 H 0.5930 1.0480 0.1960 0.032 Uiso 1 1 calc R U . . .
C157 C 0.95514(18) 1.28109(17) 0.48781(16) 0.0373(4) Uani 0.926(5) 1 d D U P B
1
F14 F 0.96184(18) 1.36781(14) 0.45660(13) 0.0665(6) Uani 0.926(5) 1 d D U P B 1
F15 F 0.95734(19) 1.32428(18) 0.58678(14) 0.0537(5) Uani 0.926(5) 1 d D U P B 1
F16 F 1.06721(11) 1.25787(14) 0.49667(15) 0.0584(6) Uani 0.926(5) 1 d D U P B 1
C15' C 0.9681(14) 1.2659(16) 0.4885(16) 0.0373(4) Uani 0.074(5) 1 d D U P B 2
F14' F 1.014(2) 1.3222(19) 0.4385(13) 0.061(6) Uani 0.074(5) 1 d D U P B 2
F15' F 0.936(2) 1.347(2) 0.5547(19) 0.055(5) Uani 0.074(5) 1 d D U P B 2
F16' F 1.056(2) 1.227(2) 0.535(2) 0.079(6) Uani 0.074(5) 1 d D U P B 2
N21 N 0.25382(10) 0.92947(9) 0.07776(8) 0.0230(2) Uani 1 1 d . . . . .
N22 N 0.14786(11) 0.83263(10) 0.00658(9) 0.0276(2) Uani 1 1 d . . . . .
C23 C 0.11075(14) 0.85634(13) -0.07668(11) 0.0318(3) Uani 1 1 d D . . . .
C24 C 0.19133(14) 0.96607(13) -0.06352(11) 0.0336(3) Uani 1 1 d . . . . .
H24 H 0.1854 1.0014 -0.1124 0.040 Uiso 1 1 calc R U . . .
C25 C 0.28171(13) 1.01152(12) 0.03682(11) 0.0262(3) Uani 1 1 d . . . . .
C231 C -0.0056(4) 0.7641(4) -0.1697(4) 0.0427(6) Uani 0.672(3) 1 d D U P C 1
F21 F -0.0629(4) 0.8140(3) -0.2270(3) 0.0839(15) Uani 0.672(3) 1 d D U P C 1
F22 F 0.0250(3) 0.6778(2) -0.23314(19) 0.0650(6) Uani 0.672(3) 1 d D U P C 1
F23 F -0.0964(3) 0.7069(3) -0.1416(3) 0.0571(9) Uani 0.672(3) 1 d D U P C 1
C23' C -0.0141(11) 0.7784(12) -0.1671(9) 0.0427(6) Uani 0.211(3) 1 d D U P C 2
F21' F -0.0987(9) 0.8323(10) -0.1823(8) 0.061(3) Uani 0.211(3) 1 d D U P C 2
F22' F 0.0061(7) 0.7318(10) -0.2551(5) 0.068(2) Uani 0.211(3) 1 d D U P C 2
F23' F -0.0695(11) 0.6827(11) -0.1534(11) 0.0571(9) Uani 0.211(3) 1 d D U P C 2
C23C C -0.0073(13) 0.7738(15) -0.1720(10) 0.0427(6) Uani 0.117(3) 1 d D U P C 3
F21C F -0.1138(10) 0.7652(16) -0.1507(10) 0.069(3) Uani 0.117(3) 1 d D U P C 3
F22C F -0.0146(14) 0.8010(17) -0.2535(12) 0.039(3) Uani 0.117(3) 1 d D U P C 3
F23C F -0.0124(11) 0.6603(10) -0.2070(11) 0.0571(9) Uani 0.117(3) 1 d D U P C 3
C251 C 0.39146(13) 1.12680(11) 0.09351(10) 0.0250(3) Uani 1 1 d . . . . .
C252 C 0.48188(15) 1.15435(13) 0.04762(11) 0.0326(3) Uani 1 1 d . . . . .
H252 H 0.4710 1.0994 -0.0201 0.039 Uiso 1 1 calc R U . . .
C253 C 0.58746(15) 1.26076(13) 0.09933(12) 0.0350(3) Uani 1 1 d . . . . .
H253 H 0.6485 1.2786 0.0674 0.042 Uiso 1 1 calc R U . . .
C254 C 0.60300(13) 1.34058(12) 0.19792(11) 0.0292(3) Uani 1 1 d D . . . .
C255 C 0.51290(14) 1.31517(12) 0.24406(11) 0.0296(3) Uani 1 1 d . . . . .
H255 H 0.5241 1.3704 0.3118 0.036 Uiso 1 1 calc R U . . .
C256 C 0.40719(13) 1.20992(12) 0.19179(11) 0.0272(3) Uani 1 1 d . . . . .
H256 H 0.3447 1.1939 0.2230 0.033 Uiso 1 1 calc R U . . .
C257 C 0.7167(5) 1.4559(4) 0.2594(5) 0.0382(4) Uani 0.696(16) 1 d D U P D 1
F24 F 0.7728(6) 1.4744(5) 0.3579(3) 0.0796(14) Uani 0.696(16) 1 d D U P D 1
F25 F 0.8100(4) 1.4609(4) 0.2195(5) 0.0764(14) Uani 0.696(16) 1 d D U P D 1
F26 F 0.6827(5) 1.5508(5) 0.2631(6) 0.0712(14) Uani 0.696(16) 1 d D U P D 1
C25' C 0.7152(11) 1.4563(9) 0.2532(11) 0.0382(4) Uani 0.304(16) 1 d D U P D 2
F24' F 0.8040(10) 1.4546(10) 0.3293(13) 0.082(3) Uani 0.304(16) 1 d D U P D 2
F25' F 0.7708(15) 1.4813(10) 0.1910(9) 0.085(3) Uani 0.304(16) 1 d D U P D 2
F26' F 0.6814(14) 1.5470(11) 0.2970(12) 0.076(3) Uani 0.304(16) 1 d D U P D 2
N31 N 0.22682(10) 0.93359(9) 0.24714(8) 0.0228(2) Uani 1 1 d . . . . .
N32 N 0.10824(11) 0.84513(10) 0.20147(9) 0.0265(2) Uani 1 1 d . . . . .
C33 C 0.03696(13) 0.88509(12) 0.25594(12) 0.0290(3) Uani 1 1 d D . . . .
C34 C 0.10536(13) 0.99892(12) 0.33700(11) 0.0289(3) Uani 1 1 d . . . . .
H34 H 0.0750 1.0463 0.3855 0.035 Uiso 1 1 calc R U . . .
C35 C 0.22768(12) 1.02687(11) 0.33031(10) 0.0237(3) Uani 1 1 d . . . . .
C331 C -0.0995(2) 0.8091(2) 0.23116(19) 0.0304(6) Uani 0.793(3) 1 d D U P E 1
F31 F -0.12551(12) 0.80534(16) 0.31393(12) 0.0556(5) Uani 0.793(3) 1 d D U P E
1
F32 F -0.1867(2) 0.8501(2) 0.18687(19) 0.0615(8) Uani 0.793(3) 1 d D U P E 1
F33 F -0.12581(17) 0.69712(14) 0.1656(2) 0.0741(8) Uani 0.793(3) 1 d D U P E 1
C33' C -0.1039(8) 0.8072(10) 0.2033(9) 0.0304(6) Uani 0.207(3) 1 d D U P E 2
F31' F -0.1607(6) 0.7588(6) 0.1013(5) 0.076(2) Uani 0.207(3) 1 d D U P E 2
F32' F -0.1737(11) 0.8658(10) 0.2342(11) 0.104(4) Uani 0.207(3) 1 d D U P E 2
F33' F -0.1198(7) 0.7198(8) 0.2327(9) 0.083(3) Uani 0.207(3) 1 d D U P E 2
C351 C 0.34477(12) 1.13178(11) 0.40380(10) 0.0237(3) Uani 1 1 d . . . . .
C352 C 0.33568(13) 1.24613(12) 0.43985(11) 0.0279(3) Uani 1 1 d . . . . .
H352 H 0.2545 1.2567 0.4149 0.033 Uiso 1 1 calc R U . . .
C353 C 0.44452(14) 1.34444(12) 0.51189(11) 0.0318(3) Uani 1 1 d . . . . .
H353 H 0.4378 1.4222 0.5363 0.038 Uiso 1 1 calc R U . . .
C354 C 0.56341(14) 1.32936(13) 0.54845(11) 0.0314(3) Uani 1 1 d D . . . .
C355 C 0.57303(14) 1.21567(13) 0.51468(11) 0.0309(3) Uani 1 1 d . . . . .
H355 H 0.6541 1.2053 0.5406 0.037 Uiso 1 1 calc R U . . .
C356 C 0.46421(13) 1.11758(12) 0.44310(10) 0.0274(3) Uani 1 1 d . . . . .
H356 H 0.4708 1.0397 0.4204 0.033 Uiso 1 1 calc R U . . .
C357 C 0.6819(8) 1.4332(8) 0.6277(9) 0.0422(7) Uani 0.35(2) 1 d D U P F 1
F34 F 0.7420(15) 1.4888(14) 0.5812(12) 0.074(3) Uani 0.35(2) 1 d D U P F 1
F35 F 0.6506(7) 1.5113(14) 0.6966(11) 0.068(3) Uani 0.35(2) 1 d D U P F 1
F36 F 0.7693(17) 1.4015(16) 0.6845(13) 0.060(3) Uani 0.35(2) 1 d D U P F 1
C35' C 0.6840(4) 1.4374(4) 0.6178(4) 0.0422(7) Uani 0.65(2) 1 d D U P F 2
F34' F 0.7594(7) 1.4635(7) 0.5659(5) 0.0677(13) Uani 0.65(2) 1 d D U P F 2
F35' F 0.6605(3) 1.5382(3) 0.6621(6) 0.0554(13) Uani 0.65(2) 1 d D U P F 2
F36' F 0.7587(9) 1.4195(9) 0.6959(7) 0.0580(14) Uani 0.65(2) 1 d D U P F 2
O1W O -0.00255(11) 0.51253(10) 0.11307(8) 0.0353(2) Uani 1 1 d D . . G 2
H1W1 H -0.0621(18) 0.5197(19) 0.1359(16) 0.053 Uiso 1 1 d D U . H 2
H1W2 H 0.0579(18) 0.5153(19) 0.1633(16) 0.053 Uiso 1 1 d D U . I 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
Na1 O1W 2.4274(12) 2_565 ?
Na1 N32 2.4355(12) . ?
Na1 N22 2.4440(12) . ?
Na1 O1W 2.4512(12) . ?
Na1 N12 2.4595(12) . ?
Na1 F13 2.930(12) 2_565 ?
Na1 Na1 3.6810(10) 2_565 ?
B1 N11 1.5465(17) . ?
B1 N31 1.5553(17) . ?
B1 N21 1.5557(17) . ?
B1 H1 1.073(15) . ?
N11 N12 1.3605(14) . ?
N11 C15 1.3694(16) . ?
N12 C13 1.3287(17) . ?
C13 C14 1.3907(19) . ?
C13 C131 1.491(6) . ?
C13 C13' 1.494(5) . ?
C14 C15 1.3805(18) . ?
C14 H14 0.9500 . ?
C15 C151 1.4783(17) . ?
C131 F12 1.315(11) . ?
C131 F11 1.316(11) . ?
C131 F13 1.337(12) . ?
F13 Na1 2.930(12) 2_565 ?
C13' F11' 1.315(8) . ?
C13' F12' 1.333(7) . ?
C13' F13' 1.343(8) . ?
C151 C156 1.3953(18) . ?
C151 C152 1.3978(19) . ?
C152 C153 1.385(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.385(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.383(2) . ?
C154 C15' 1.503(10) . ?
C154 C157 1.506(2) . ?
C155 C156 1.3872(19) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 F14 1.307(2) . ?
C157 F16 1.344(2) . ?
C157 F15 1.344(2) . ?
C15' F14' 1.293(18) . ?
C15' F16' 1.325(18) . ?
C15' F15' 1.333(18) . ?
N21 N22 1.3589(15) . ?
N21 C25 1.3689(16) . ?
N22 C23 1.3245(18) . ?
C23 C24 1.3920(19) . ?
C23 C23' 1.493(8) . ?
C23 C23C 1.493(8) . ?
C23 C231 1.498(3) . ?
C24 C25 1.3776(19) . ?
C24 H24 0.9500 . ?
C25 C251 1.4773(17) . ?
C231 F21 1.324(6) . ?
C231 F23 1.345(6) . ?
C231 F22 1.345(6) . ?
C23' F21' 1.304(14) . ?
C23' F22' 1.317(15) . ?
C23' F23' 1.328(15) . ?
C23C F21C 1.305(16) . ?
C23C F22C 1.323(16) . ?
C23C F23C 1.328(17) . ?
C251 C256 1.3946(19) . ?
C251 C252 1.3948(19) . ?
C252 C253 1.387(2) . ?
C252 H252 0.9500 . ?
C253 C254 1.383(2) . ?
C253 H253 0.9500 . ?
C254 C255 1.388(2) . ?
C254 C25' 1.494(7) . ?
C254 C257 1.501(4) . ?
C255 C256 1.3793(19) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C257 F24 1.318(6) . ?
C257 F26 1.323(6) . ?
C257 F25 1.324(6) . ?
C25' F24' 1.294(14) . ?
C25' F26' 1.299(14) . ?
C25' F25' 1.302(14) . ?
N31 N32 1.3590(15) . ?
N31 C35 1.3689(17) . ?
N32 C33 1.3286(18) . ?
C33 C34 1.3922(19) . ?
C33 C331 1.495(2) . ?
C33 C33' 1.497(8) . ?
C34 C35 1.3815(19) . ?
C34 H34 0.9500 . ?
C35 C351 1.4737(18) . ?
C331 F31 1.319(3) . ?
C331 F33 1.322(3) . ?
C331 F32 1.330(3) . ?
C33' F32' 1.259(13) . ?
C33' F33' 1.297(12) . ?
C33' F31' 1.304(12) . ?
C351 C352 1.3944(18) . ?
C351 C356 1.3964(19) . ?
C352 C353 1.3856(19) . ?
C352 H352 0.9500 . ?
C353 C354 1.389(2) . ?
C353 H353 0.9500 . ?
C354 C355 1.388(2) . ?
C354 C357 1.494(7) . ?
C354 C35' 1.503(4) . ?
C355 C356 1.383(2) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C357 F34 1.319(7) . ?
C357 F35 1.330(7) . ?
C357 F36 1.336(7) . ?
C35' F34' 1.328(4) . ?
C35' F35' 1.336(4) . ?
C35' F36' 1.343(4) . ?
O1W Na1 2.4273(12) 2_565 ?
O1W H1W1 0.831(18) . ?
O1W H1W2 0.844(18) . ?

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
O1W Na1 N32 171.97(5) 2_565 . ?
O1W Na1 N22 104.57(4) 2_565 . ?
N32 Na1 N22 73.79(4) . . ?
O1W Na1 O1W 82.03(4) 2_565 . ?
N32 Na1 O1W 99.69(4) . . ?
N22 Na1 O1W 173.40(4) . . ?
O1W Na1 N12 104.30(4) 2_565 . ?
N32 Na1 N12 83.15(4) . . ?
N22 Na1 N12 77.63(4) . . ?
O1W Na1 N12 100.89(4) . . ?
N32 Na1 F13 109.9(3) . 2_565 ?
N22 Na1 F13 117.2(3) . 2_565 ?
N12 Na1 F13 162.1(3) . 2_565 ?
O1W Na1 Na1 41.26(3) 2_565 2_565 ?
N32 Na1 Na1 139.91(4) . 2_565 ?
N22 Na1 Na1 145.83(4) . 2_565 ?
O1W Na1 Na1 40.77(3) . 2_565 ?
N12 Na1 Na1 106.78(3) . 2_565 ?
F13 Na1 Na1 55.3(3) 2_565 2_565 ?
N11 B1 N31 112.44(10) . . ?
N11 B1 N21 110.63(10) . . ?
N31 B1 N21 109.12(10) . . ?
N11 B1 H1 109.0(8) . . ?
N31 B1 H1 107.7(8) . . ?
N21 B1 H1 107.8(8) . . ?
N12 N11 C15 110.29(10) . . ?
N12 N11 B1 121.33(10) . . ?
C15 N11 B1 128.32(10) . . ?
C13 N12 N11 105.28(10) . . ?
C13 N12 Na1 134.70(9) . . ?
N11 N12 Na1 119.46(8) . . ?
N12 C13 C14 112.56(12) . . ?
N12 C13 C131 121.0(5) . . ?
C14 C13 C131 126.5(5) . . ?
N12 C13 C13' 118.5(4) . . ?
C14 C13 C13' 128.3(4) . . ?
C15 C14 C13 104.12(12) . . ?
C15 C14 H14 127.9 . . ?
C13 C14 H14 127.9 . . ?
N11 C15 C14 107.74(11) . . ?
N11 C15 C151 125.69(11) . . ?
C14 C15 C151 126.57(12) . . ?
F12 C131 F11 107.8(8) . . ?
F12 C131 F13 105.1(10) . . ?
F11 C131 F13 106.8(11) . . ?
F12 C131 C13 110.4(8) . . ?
F11 C131 C13 112.8(7) . . ?
F13 C131 C13 113.6(10) . . ?
C131 F13 Na1 171.5(10) . 2_565 ?
F11' C13' F12' 106.0(5) . . ?
F11' C13' F13' 107.6(7) . . ?
F12' C13' F13' 106.0(7) . . ?
F11' C13' C13 112.5(5) . . ?
F12' C13' C13 113.6(5) . . ?
F13' C13' C13 110.6(7) . . ?
C156 C151 C152 118.33(12) . . ?
C156 C151 C15 123.16(12) . . ?
C152 C151 C15 118.41(12) . . ?
C153 C152 C151 120.63(13) . . ?
C153 C152 H152 119.7 . . ?
C151 C152 H152 119.7 . . ?
C152 C153 C154 120.16(13) . . ?
C152 C153 H153 119.9 . . ?
C154 C153 H153 119.9 . . ?
C155 C154 C153 120.11(13) . . ?
C155 C154 C15' 127.1(9) . . ?
C153 C154 C15' 112.3(9) . . ?
C155 C154 C157 120.62(15) . . ?
C153 C154 C157 119.27(14) . . ?
C154 C155 C156 119.69(13) . . ?
C154 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
C155 C156 C151 121.07(12) . . ?
C155 C156 H156 119.5 . . ?
C151 C156 H156 119.5 . . ?
F14 C157 F16 107.62(18) . . ?
F14 C157 F15 107.69(18) . . ?
F16 C157 F15 104.35(17) . . ?
F14 C157 C154 114.33(16) . . ?
F16 C157 C154 110.97(15) . . ?
F15 C157 C154 111.33(17) . . ?
F14' C15' F16' 110.1(18) . . ?
F14' C15' F15' 103.5(18) . . ?
F16' C15' F15' 114(2) . . ?
F14' C15' C154 111.0(14) . . ?
F16' C15' C154 113.9(16) . . ?
F15' C15' C154 103.3(16) . . ?
N22 N21 C25 110.22(10) . . ?
N22 N21 B1 121.05(10) . . ?
C25 N21 B1 128.72(10) . . ?
C23 N22 N21 105.32(10) . . ?
C23 N22 Na1 134.61(9) . . ?
N21 N22 Na1 120.07(8) . . ?
N22 C23 C24 112.65(12) . . ?
N22 C23 C23' 121.6(7) . . ?
C24 C23 C23' 125.4(7) . . ?
N22 C23 C23C 122.4(8) . . ?
C24 C23 C23C 124.9(8) . . ?
N22 C23 C231 117.6(3) . . ?
C24 C23 C231 129.7(3) . . ?
C25 C24 C23 103.96(12) . . ?
C25 C24 H24 128.0 . . ?
C23 C24 H24 128.0 . . ?
N21 C25 C24 107.85(11) . . ?
N21 C25 C251 124.15(12) . . ?
C24 C25 C251 128.00(12) . . ?
F21 C231 F23 107.1(4) . . ?
F21 C231 F22 107.5(4) . . ?
F23 C231 F22 105.8(4) . . ?
F21 C231 C23 110.9(4) . . ?
F23 C231 C23 112.4(4) . . ?
F22 C231 C23 112.8(4) . . ?
F21' C23' F22' 108.6(11) . . ?
F21' C23' F23' 108.4(12) . . ?
F22' C23' F23' 103.3(12) . . ?
F21' C23' C23 114.0(10) . . ?
F22' C23' C23 111.8(10) . . ?
F23' C23' C23 110.1(11) . . ?
F21C C23C F22C 112.1(14) . . ?
F21C C23C F23C 101.5(14) . . ?
F22C C23C F23C 104.4(14) . . ?
F21C C23C C23 111.3(12) . . ?
F22C C23C C23 113.3(13) . . ?
F23C C23C C23 113.5(13) . . ?
C256 C251 C252 118.68(12) . . ?
C256 C251 C25 121.90(12) . . ?
C252 C251 C25 119.41(12) . . ?
C253 C252 C251 121.02(13) . . ?
C253 C252 H252 119.5 . . ?
C251 C252 H252 119.5 . . ?
C254 C253 C252 119.32(13) . . ?
C254 C253 H253 120.3 . . ?
C252 C253 H253 120.3 . . ?
C253 C254 C255 120.34(13) . . ?
C253 C254 C25' 119.6(6) . . ?
C255 C254 C25' 120.1(6) . . ?
C253 C254 C257 122.2(3) . . ?
C255 C254 C257 117.5(3) . . ?
C256 C255 C254 120.13(13) . . ?
C256 C255 H255 119.9 . . ?
C254 C255 H255 119.9 . . ?
C255 C256 C251 120.46(12) . . ?
C255 C256 H256 119.8 . . ?
C251 C256 H256 119.8 . . ?
F24 C257 F26 106.0(5) . . ?
F24 C257 F25 106.2(4) . . ?
F26 C257 F25 105.8(5) . . ?
F24 C257 C254 112.9(4) . . ?
F26 C257 C254 112.5(5) . . ?
F25 C257 C254 112.9(4) . . ?
F24' C25' F26' 105.0(11) . . ?
F24' C25' F25' 107.6(11) . . ?
F26' C25' F25' 107.3(11) . . ?
F24' C25' C254 111.3(10) . . ?
F26' C25' C254 112.6(11) . . ?
F25' C25' C254 112.7(10) . . ?
N32 N31 C35 110.03(10) . . ?
N32 N31 B1 120.82(10) . . ?
C35 N31 B1 126.73(10) . . ?
C33 N32 N31 105.48(11) . . ?
C33 N32 Na1 135.09(9) . . ?
N31 N32 Na1 119.41(8) . . ?
N32 C33 C34 112.59(12) . . ?
N32 C33 C331 121.04(15) . . ?
C34 C33 C331 126.32(16) . . ?
N32 C33 C33' 111.7(5) . . ?
C34 C33 C33' 134.5(5) . . ?
C35 C34 C33 103.78(12) . . ?
C35 C34 H34 128.1 . . ?
C33 C34 H34 128.1 . . ?
N31 C35 C34 108.09(11) . . ?
N31 C35 C351 124.15(11) . . ?
C34 C35 C351 127.52(12) . . ?
F31 C331 F33 107.1(2) . . ?
F31 C331 F32 104.6(2) . . ?
F33 C331 F32 107.6(2) . . ?
F31 C331 C33 114.33(18) . . ?
F33 C331 C33 111.3(2) . . ?
F32 C331 C33 111.5(2) . . ?
F32' C33' F33' 107.0(12) . . ?
F32' C33' F31' 103.3(10) . . ?
F33' C33' F31' 106.5(9) . . ?
F32' C33' C33 109.8(10) . . ?
F33' C33' C33 108.1(8) . . ?
F31' C33' C33 121.2(8) . . ?
C352 C351 C356 119.04(12) . . ?
C352 C351 C35 120.13(12) . . ?
C356 C351 C35 120.72(12) . . ?
C353 C352 C351 120.32(13) . . ?
C353 C352 H352 119.8 . . ?
C351 C352 H352 119.8 . . ?
C352 C353 C354 120.00(13) . . ?
C352 C353 H353 120.0 . . ?
C354 C353 H353 120.0 . . ?
C355 C354 C353 120.18(13) . . ?
C355 C354 C357 118.5(4) . . ?
C353 C354 C357 121.3(4) . . ?
C355 C354 C35' 119.9(2) . . ?
C353 C354 C35' 119.8(2) . . ?
C356 C355 C354 119.75(13) . . ?
C356 C355 H355 120.1 . . ?
C354 C355 H355 120.1 . . ?
C355 C356 C351 120.68(12) . . ?
C355 C356 H356 119.7 . . ?
C351 C356 H356 119.7 . . ?
F34 C357 F35 108.8(8) . . ?
F34 C357 F36 106.9(9) . . ?
F35 C357 F36 105.8(8) . . ?
F34 C357 C354 110.6(10) . . ?
F35 C357 C354 111.1(6) . . ?
F36 C357 C354 113.3(12) . . ?
F34' C35' F35' 105.0(4) . . ?
F34' C35' F36' 106.0(5) . . ?
F35' C35' F36' 107.1(4) . . ?
F34' C35' C354 112.4(5) . . ?
F35' C35' C354 114.4(4) . . ?
F36' C35' C354 111.3(6) . . ?
Na1 O1W Na1 97.97(4) 2_565 . ?
Na1 O1W H1W1 114.0(15) 2_565 . ?
Na1 O1W H1W1 113.7(14) . . ?
Na1 O1W H1W2 114.1(14) 2_565 . ?
Na1 O1W H1W2 112.5(14) . . ?
H1W1 O1W H1W2 104.9(18) . . ?

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
N31 B1 N11 N12 63.37(14) . . . . ?
N21 B1 N11 N12 -58.92(14) . . . . ?
N31 B1 N11 C15 -113.43(13) . . . . ?
N21 B1 N11 C15 124.28(13) . . . . ?
C15 N11 N12 C13 -0.19(14) . . . . ?
B1 N11 N12 C13 -177.52(11) . . . . ?
C15 N11 N12 Na1 172.45(8) . . . . ?
B1 N11 N12 Na1 -4.88(14) . . . . ?
N11 N12 C13 C14 0.48(15) . . . . ?
Na1 N12 C13 C14 -170.49(10) . . . . ?
N11 N12 C13 C131 180.0(6) . . . . ?
Na1 N12 C13 C131 9.0(7) . . . . ?
N11 N12 C13 C13' -171.1(4) . . . . ?
Na1 N12 C13 C13' 18.0(4) . . . . ?
N12 C13 C14 C15 -0.58(16) . . . . ?
C131 C13 C14 C15 180.0(7) . . . . ?
C13' C13 C14 C15 170.0(4) . . . . ?
N12 N11 C15 C14 -0.16(14) . . . . ?
B1 N11 C15 C14 176.93(12) . . . . ?
N12 N11 C15 C151 180.00(12) . . . . ?
B1 N11 C15 C151 -2.9(2) . . . . ?
C13 C14 C15 N11 0.42(15) . . . . ?
C13 C14 C15 C151 -179.74(12) . . . . ?
N12 C13 C131 F12 104.9(11) . . . . ?
C14 C13 C131 F12 -75.7(10) . . . . ?
C13' C13 C131 F12 30(5) . . . . ?
N12 C13 C131 F11 -134.5(9) . . . . ?
C14 C13 C131 F11 44.9(12) . . . . ?
C13' C13 C131 F11 150(7) . . . . ?
N12 C13 C131 F13 -12.9(16) . . . . ?
C14 C13 C131 F13 166.5(11) . . . . ?
C13' C13 C131 F13 -88(6) . . . . ?
N12 C13 C13' F11' -162.4(6) . . . . ?
C14 C13 C13' F11' 27.6(9) . . . . ?
C131 C13 C13' F11' -53(6) . . . . ?
N12 C13 C13' F12' 77.1(8) . . . . ?
C14 C13 C13' F12' -92.9(7) . . . . ?
C131 C13 C13' F12' -173(7) . . . . ?
N12 C13 C13' F13' -42.0(10) . . . . ?
C14 C13 C13' F13' 148.0(7) . . . . ?
C131 C13 C13' F13' 67(6) . . . . ?
N11 C15 C151 C156 -50.63(19) . . . . ?
C14 C15 C151 C156 129.57(15) . . . . ?
N11 C15 C151 C152 133.01(14) . . . . ?
C14 C15 C151 C152 -46.80(19) . . . . ?
C156 C151 C152 C153 0.6(2) . . . . ?
C15 C151 C152 C153 177.16(13) . . . . ?
C151 C152 C153 C154 0.1(2) . . . . ?
C152 C153 C154 C155 -0.7(2) . . . . ?
C152 C153 C154 C15' -173.1(10) . . . . ?
C152 C153 C154 C157 178.67(15) . . . . ?
C153 C154 C155 C156 0.4(2) . . . . ?
C15' C154 C155 C156 171.6(11) . . . . ?
C157 C154 C155 C156 -178.93(15) . . . . ?
C154 C155 C156 C151 0.4(2) . . . . ?
C152 C151 C156 C155 -0.9(2) . . . . ?
C15 C151 C156 C155 -177.26(12) . . . . ?
C155 C154 C157 F14 6.4(2) . . . . ?
C153 C154 C157 F14 -172.91(18) . . . . ?
C15' C154 C157 F14 138(6) . . . . ?
C155 C154 C157 F16 -115.5(2) . . . . ?
C153 C154 C157 F16 65.2(2) . . . . ?
C15' C154 C157 F16 16(5) . . . . ?
C155 C154 C157 F15 128.7(2) . . . . ?
C153 C154 C157 F15 -50.6(3) . . . . ?
C15' C154 C157 F15 -99(5) . . . . ?
C155 C154 C15' F14' -19(2) . . . . ?
C153 C154 C15' F14' 153.2(16) . . . . ?
C157 C154 C15' F14' -72(5) . . . . ?
C155 C154 C15' F16' -143.4(17) . . . . ?
C153 C154 C15' F16' 28(2) . . . . ?
C157 C154 C15' F16' 163(7) . . . . ?
C155 C154 C15' F15' 92(2) . . . . ?
C153 C154 C15' F15' -96(2) . . . . ?
C157 C154 C15' F15' 38(5) . . . . ?
N11 B1 N21 N22 63.55(15) . . . . ?
N31 B1 N21 N22 -60.66(14) . . . . ?
N11 B1 N21 C25 -117.58(14) . . . . ?
N31 B1 N21 C25 118.22(14) . . . . ?
C25 N21 N22 C23 -0.67(15) . . . . ?
B1 N21 N22 C23 178.40(12) . . . . ?
C25 N21 N22 Na1 178.91(9) . . . . ?
B1 N21 N22 Na1 -2.03(15) . . . . ?
N21 N22 C23 C24 1.22(17) . . . . ?
Na1 N22 C23 C24 -178.26(11) . . . . ?
N21 N22 C23 C23' -171.6(7) . . . . ?
Na1 N22 C23 C23' 8.9(7) . . . . ?
N21 N22 C23 C23C -177.3(9) . . . . ?
Na1 N22 C23 C23C 3.2(9) . . . . ?
N21 N22 C23 C231 179.8(3) . . . . ?
Na1 N22 C23 C231 0.4(3) . . . . ?
N22 C23 C24 C25 -1.29(19) . . . . ?
C23' C23 C24 C25 171.2(7) . . . . ?
C23C C23 C24 C25 177.2(10) . . . . ?
C231 C23 C24 C25 -179.7(3) . . . . ?
N22 N21 C25 C24 -0.12(16) . . . . ?
B1 N21 C25 C24 -179.09(13) . . . . ?
N22 N21 C25 C251 -179.65(12) . . . . ?
B1 N21 C25 C251 1.4(2) . . . . ?
C23 C24 C25 N21 0.80(17) . . . . ?
C23 C24 C25 C251 -179.68(14) . . . . ?
N22 C23 C231 F21 154.9(4) . . . . ?
C24 C23 C231 F21 -26.7(7) . . . . ?
C23' C23 C231 F21 35(6) . . . . ?
C23C C23 C231 F21 2(9) . . . . ?
N22 C23 C231 F23 35.1(5) . . . . ?
C24 C23 C231 F23 -146.5(3) . . . . ?
C23' C23 C231 F23 -85(6) . . . . ?
C23C C23 C231 F23 -118(10) . . . . ?
N22 C23 C231 F22 -84.4(5) . . . . ?
C24 C23 C231 F22 93.9(5) . . . . ?
C23' C23 C231 F22 156(6) . . . . ?
C23C C23 C231 F22 122(10) . . . . ?
N22 C23 C23' F21' 116.6(11) . . . . ?
C24 C23 C23' F21' -55.3(15) . . . . ?
C23C C23 C23' F21' -141(12) . . . . ?
C231 C23 C23' F21' -179(100) . . . . ?
N22 C23 C23' F22' -119.7(12) . . . . ?
C24 C23 C23' F22' 68.4(14) . . . . ?
C23C C23 C23' F22' -18(11) . . . . ?
C231 C23 C23' F22' -55(5) . . . . ?
N22 C23 C23' F23' -5.5(15) . . . . ?
C24 C23 C23' F23' -177.4(8) . . . . ?
C23C C23 C23' F23' 96(12) . . . . ?
C231 C23 C23' F23' 59(5) . . . . ?
N22 C23 C23C F21C 64.6(18) . . . . ?
C24 C23 C23C F21C -113.7(15) . . . . ?
C23' C23 C23C F21C -16(11) . . . . ?
C231 C23 C23C F21C 93(10) . . . . ?
N22 C23 C23C F22C -168.0(12) . . . . ?
C24 C23 C23C F22C 14(2) . . . . ?
C23' C23 C23C F22C 111(12) . . . . ?
C231 C23 C23C F22C -140(11) . . . . ?
N22 C23 C23C F23C -49.1(17) . . . . ?
C24 C23 C23C F23C 132.6(13) . . . . ?
C23' C23 C23C F23C -130(13) . . . . ?
C231 C23 C23C F23C -21(9) . . . . ?
N21 C25 C251 C256 -55.32(19) . . . . ?
C24 C25 C251 C256 125.24(17) . . . . ?
N21 C25 C251 C252 125.12(15) . . . . ?
C24 C25 C251 C252 -54.3(2) . . . . ?
C256 C251 C252 C253 1.6(2) . . . . ?
C25 C251 C252 C253 -178.83(13) . . . . ?
C251 C252 C253 C254 0.0(2) . . . . ?
C252 C253 C254 C255 -0.8(2) . . . . ?
C252 C253 C254 C25' -178.9(7) . . . . ?
C252 C253 C254 C257 178.5(3) . . . . ?
C253 C254 C255 C256 0.1(2) . . . . ?
C25' C254 C255 C256 178.1(7) . . . . ?
C257 C254 C255 C256 -179.3(3) . . . . ?
C254 C255 C256 C251 1.6(2) . . . . ?
C252 C251 C256 C255 -2.4(2) . . . . ?
C25 C251 C256 C255 178.05(12) . . . . ?
C253 C254 C257 F24 -132.8(5) . . . . ?
C255 C254 C257 F24 46.5(7) . . . . ?
C25' C254 C257 F24 -174(15) . . . . ?
C253 C254 C257 F26 107.3(6) . . . . ?
C255 C254 C257 F26 -73.3(6) . . . . ?
C25' C254 C257 F26 66(14) . . . . ?
C253 C254 C257 F25 -12.3(7) . . . . ?
C255 C254 C257 F25 167.0(5) . . . . ?
C25' C254 C257 F25 -54(14) . . . . ?
C253 C254 C25' F24' -106.3(12) . . . . ?
C255 C254 C25' F24' 75.6(15) . . . . ?
C257 C254 C25' F24' 34(14) . . . . ?
C253 C254 C25' F26' 136.2(12) . . . . ?
C255 C254 C25' F26' -41.9(16) . . . . ?
C257 C254 C25' F26' -84(14) . . . . ?
C253 C254 C25' F25' 14.7(16) . . . . ?
C255 C254 C25' F25' -163.4(11) . . . . ?
C257 C254 C25' F25' 155(15) . . . . ?
N11 B1 N31 N32 -71.15(14) . . . . ?
N21 B1 N31 N32 51.99(14) . . . . ?
N11 B1 N31 C35 128.36(12) . . . . ?
N21 B1 N31 C35 -108.50(13) . . . . ?
C35 N31 N32 C33 0.66(14) . . . . ?
B1 N31 N32 C33 -162.79(11) . . . . ?
C35 N31 N32 Na1 179.67(8) . . . . ?
B1 N31 N32 Na1 16.23(14) . . . . ?
N31 N32 C33 C34 0.27(16) . . . . ?
Na1 N32 C33 C34 -178.51(10) . . . . ?
N31 N32 C33 C331 -177.44(15) . . . . ?
Na1 N32 C33 C331 3.8(2) . . . . ?
N31 N32 C33 C33' 169.7(5) . . . . ?
Na1 N32 C33 C33' -9.1(5) . . . . ?
N32 C33 C34 C35 -1.06(16) . . . . ?
C331 C33 C34 C35 176.50(17) . . . . ?
C33' C33 C34 C35 -167.3(6) . . . . ?
N32 N31 C35 C34 -1.35(14) . . . . ?
B1 N31 C35 C34 160.88(12) . . . . ?
N32 N31 C35 C351 173.40(11) . . . . ?
B1 N31 C35 C351 -24.38(19) . . . . ?
C33 C34 C35 N31 1.41(15) . . . . ?
C33 C34 C35 C351 -173.10(13) . . . . ?
N32 C33 C331 F31 132.9(2) . . . . ?
C34 C33 C331 F31 -44.5(3) . . . . ?
C33' C33 C331 F31 -173(2) . . . . ?
N32 C33 C331 F33 11.3(3) . . . . ?
C34 C33 C331 F33 -166.1(2) . . . . ?
C33' C33 C331 F33 65(2) . . . . ?
N32 C33 C331 F32 -108.7(2) . . . . ?
C34 C33 C331 F32 73.9(3) . . . . ?
C33' C33 C331 F32 -55(2) . . . . ?
N32 C33 C33' F32' -157.6(10) . . . . ?
C34 C33 C33' F32' 8.7(14) . . . . ?
C331 C33 C33' F32' 71(2) . . . . ?
N32 C33 C33' F33' 86.0(10) . . . . ?
C34 C33 C33' F33' -107.7(10) . . . . ?
C331 C33 C33' F33' -45.8(19) . . . . ?
N32 C33 C33' F31' -37.3(12) . . . . ?
C34 C33 C33' F31' 129.0(9) . . . . ?
C331 C33 C33' F31' -169(3) . . . . ?
N31 C35 C351 C352 140.20(13) . . . . ?
C34 C35 C351 C352 -46.1(2) . . . . ?
N31 C35 C351 C356 -43.63(18) . . . . ?
C34 C35 C351 C356 130.07(15) . . . . ?
C356 C351 C352 C353 1.4(2) . . . . ?
C35 C351 C352 C353 177.65(13) . . . . ?
C351 C352 C353 C354 0.1(2) . . . . ?
C352 C353 C354 C355 -1.3(2) . . . . ?
C352 C353 C354 C357 -178.8(7) . . . . ?
C352 C353 C354 C35' 173.7(3) . . . . ?
C353 C354 C355 C356 1.1(2) . . . . ?
C357 C354 C355 C356 178.6(6) . . . . ?
C35' C354 C355 C356 -174.0(3) . . . . ?
C354 C355 C356 C351 0.4(2) . . . . ?
C352 C351 C356 C355 -1.7(2) . . . . ?
C35 C351 C356 C355 -177.89(13) . . . . ?
C355 C354 C357 F34 97.3(13) . . . . ?
C353 C354 C357 F34 -85.1(10) . . . . ?
C35' C354 C357 F34 -6(4) . . . . ?
C355 C354 C357 F35 -141.7(11) . . . . ?
C353 C354 C357 F35 35.8(12) . . . . ?
C35' C354 C357 F35 115(5) . . . . ?
C355 C354 C357 F36 -22.8(13) . . . . ?
C353 C354 C357 F36 154.8(9) . . . . ?
C35' C354 C357 F36 -127(5) . . . . ?
C355 C354 C35' F34' 73.1(6) . . . . ?
C353 C354 C35' F34' -101.9(5) . . . . ?
C357 C354 C35' F34' 153(5) . . . . ?
C355 C354 C35' F35' -167.3(5) . . . . ?
C353 C354 C35' F35' 17.7(7) . . . . ?
C357 C354 C35' F35' -87(5) . . . . ?
C355 C354 C35' F36' -45.7(6) . . . . ?
C353 C354 C35' F36' 139.3(5) . . . . ?
C357 C354 C35' F36' 34(5) . . . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-2

