# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_gfe094
_database_code_depnum_ccdc_archive 'CCDC 1513667'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(Acetonitrile)-(3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene)-copper tetrafluoroborate'
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H35 Cu N5 1+, B F4 1-'
_chemical_formula_sum            'C24 H35 B Cu F4 N5'
_exptl_crystal_recrystallization_method 'vapour diffusion, MeCN-Et2O'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         543.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2282(3)
_cell_length_b                   10.7038(3)
_cell_length_c                   25.8222(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2550.63(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8646
_cell_measurement_theta_min      3.2450
_cell_measurement_theta_max      28.6010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17024
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4708
_reflns_number_gt                4627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.981

_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
Flack x determined using 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration .
_refine_ls_number_reflns         4708
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.57169(3) 0.42516(2) 0.36842(2) 0.01143(7) Uani 1 1 d . . . . .
N1 N 0.34758(19) 0.43524(16) 0.35698(6) 0.0115(3) Uani 1 1 d . . . . .
N2 N 0.50280(19) 0.32879(15) 0.43398(6) 0.0111(3) Uani 1 1 d . . . . .
N3 N 0.50733(19) 0.59454(15) 0.42639(6) 0.0110(3) Uani 1 1 d . . . . .
N4 N 0.5172(2) 0.21673(16) 0.33364(6) 0.0117(3) Uani 1 1 d . . . . .
N5 N 0.7374(2) 0.48155(16) 0.33187(7) 0.0139(4) Uani 1 1 d . . . . .
C11 C 0.3616(3) 0.62827(19) 0.40700(9) 0.0154(4) Uani 1 1 d . . . . .
H111 H 0.3717 0.6879 0.3779 0.019 Uiso 1 1 calc R U . . .
H112 H 0.3069 0.6705 0.4350 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2761(2) 0.51454(18) 0.38864(8) 0.0118(4) Uani 1 1 d . . . . .
C13 C 0.1347(2) 0.4928(2) 0.40447(8) 0.0166(4) Uani 1 1 d . . . . .
H13 H 0.0853 0.5517 0.4256 0.020 Uiso 1 1 calc R U . . .
C14 C 0.0664(3) 0.38338(19) 0.38881(8) 0.0176(4) Uani 1 1 d . . . . .
H14 H -0.0307 0.3668 0.3990 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1412(3) 0.2985(2) 0.35811(8) 0.0167(4) Uani 1 1 d . . . . .
H15 H 0.0971 0.2223 0.3478 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2817(2) 0.32707(19) 0.34284(8) 0.0132(4) Uani 1 1 d . . . . .
C17 C 0.3723(2) 0.2376(2) 0.31095(9) 0.0168(4) Uani 1 1 d . . . . .
H172 H 0.3211 0.1566 0.3083 0.020 Uiso 1 1 calc R U . . .
H171 H 0.3835 0.2716 0.2755 0.020 Uiso 1 1 calc R U . . .
C21 C 0.4956(3) 0.53306(18) 0.47757(8) 0.0154(4) Uani 1 1 d . . . . .
H212 H 0.4219 0.5776 0.4984 0.018 Uiso 1 1 calc R U . . .
H211 H 0.5896 0.5409 0.4957 0.018 Uiso 1 1 calc R U . . .
C22 C 0.4547(2) 0.39528(17) 0.47478(7) 0.0113(4) Uani 1 1 d . . . . .
C23 C 0.3709(3) 0.34263(19) 0.51366(8) 0.0152(4) Uani 1 1 d . . . . .
H23 H 0.3419 0.3909 0.5427 0.018 Uiso 1 1 calc R U . . .
C24 C 0.3299(2) 0.2173(2) 0.50932(8) 0.0166(4) Uani 1 1 d . . . . .
H24 H 0.2746 0.1783 0.5358 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3716(2) 0.15089(19) 0.46568(8) 0.0156(4) Uani 1 1 d . . . . .
H25 H 0.3418 0.0667 0.4611 0.019 Uiso 1 1 calc R U . . .
C26 C 0.4574(2) 0.20915(18) 0.42874(8) 0.0128(4) Uani 1 1 d . . . . .
C27 C 0.5050(3) 0.13829(19) 0.38058(8) 0.0177(5) Uani 1 1 d . . . . .
H271 H 0.6001 0.0989 0.3875 0.021 Uiso 1 1 calc R U . . .
H272 H 0.4345 0.0705 0.3738 0.021 Uiso 1 1 calc R U . . .
C31 C 0.6096(2) 0.70529(17) 0.42800(8) 0.0129(4) Uani 1 1 d . . . . .
C32 C 0.5621(3) 0.80485(18) 0.46776(8) 0.0182(4) Uani 1 1 d . . . . .
H321 H 0.4659 0.8365 0.4585 0.027 Uiso 1 1 calc R U . . .
H322 H 0.6319 0.8739 0.4677 0.027 Uiso 1 1 calc R U . . .
H323 H 0.5585 0.7673 0.5024 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6171(2) 0.76667(18) 0.37445(8) 0.0163(4) Uani 1 1 d . . . . .
H331 H 0.5287 0.8153 0.3684 0.024 Uiso 1 1 calc R U . . .
H332 H 0.6259 0.7019 0.3478 0.024 Uiso 1 1 calc R U . . .
H333 H 0.7015 0.8221 0.3729 0.024 Uiso 1 1 calc R U . . .
C34 C 0.7624(2) 0.65825(19) 0.44233(8) 0.0161(4) Uani 1 1 d . . . . .
H341 H 0.8332 0.7248 0.4362 0.024 Uiso 1 1 calc R U . . .
H342 H 0.7867 0.5855 0.4210 0.024 Uiso 1 1 calc R U . . .
H343 H 0.7644 0.6345 0.4790 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6255(2) 0.16432(18) 0.29535(8) 0.0135(4) Uani 1 1 d . . . . .
C42 C 0.5835(3) 0.03295(18) 0.27628(8) 0.0204(5) Uani 1 1 d . . . . .
H421 H 0.4900 0.0369 0.2584 0.031 Uiso 1 1 calc R U . . .
H422 H 0.5761 -0.0238 0.3060 0.031 Uiso 1 1 calc R U . . .
H423 H 0.6578 0.0021 0.2524 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7747(3) 0.1594(2) 0.32181(8) 0.0186(5) Uani 1 1 d . . . . .
H431 H 0.7784 0.0877 0.3454 0.028 Uiso 1 1 calc R U . . .
H432 H 0.7904 0.2365 0.3415 0.028 Uiso 1 1 calc R U . . .
H433 H 0.8505 0.1509 0.2954 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6368(3) 0.25093(19) 0.24802(8) 0.0167(4) Uani 1 1 d . . . . .
H441 H 0.5487 0.2434 0.2271 0.025 Uiso 1 1 calc R U . . .
H442 H 0.7211 0.2270 0.2272 0.025 Uiso 1 1 calc R U . . .
H443 H 0.6479 0.3375 0.2597 0.025 Uiso 1 1 calc R U . . .
C51 C 0.8342(3) 0.5193(2) 0.30911(8) 0.0168(4) Uani 1 1 d . . . . .
C52 C 0.9574(3) 0.5676(3) 0.27991(9) 0.0280(5) Uani 1 1 d . . . . .
H521 H 0.9704 0.6565 0.2878 0.042 Uiso 1 1 calc R U . . .
H522 H 0.9394 0.5572 0.2428 0.042 Uiso 1 1 calc R U . . .
H523 H 1.0451 0.5216 0.2896 0.042 Uiso 1 1 calc R U . . .
B1 B 1.0958(3) 0.9022(2) 0.37491(9) 0.0184(5) Uani 1 1 d . . . . .
F1 F 1.0825(2) 0.78105(13) 0.35607(6) 0.0365(4) Uani 1 1 d . . . . .
F2 F 0.96290(18) 0.94096(16) 0.39500(6) 0.0379(4) Uani 1 1 d . . . . .
F3 F 1.1378(2) 0.98145(15) 0.33504(6) 0.0444(4) Uani 1 1 d . . . . .
F4 F 1.20047(18) 0.90418(14) 0.41412(5) 0.0310(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 N5 1.8957(19) . ?
Cu1 N2 2.0819(16) . ?
Cu1 N1 2.0920(18) . ?
Cu1 N3 2.4249(16) . ?
Cu1 N4 2.4570(17) . ?
N1 C12 1.351(3) . ?
N1 C16 1.358(3) . ?
N2 C22 1.347(3) . ?
N2 C26 1.354(3) . ?
N3 C11 1.480(3) . ?
N3 C21 1.480(2) . ?
N3 C31 1.516(2) . ?
N4 C17 1.477(3) . ?
N4 C27 1.479(3) . ?
N4 C41 1.513(3) . ?
N5 C51 1.143(3) . ?
C11 C12 1.526(3) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.387(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.515(3) . ?
C17 H172 0.9900 . ?
C17 H171 0.9900 . ?
C21 C22 1.524(3) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.387(3) . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.521(3) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C31 C33 1.533(3) . ?
C31 C34 1.543(3) . ?
C31 C32 1.543(3) . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C41 C44 1.538(3) . ?
C41 C43 1.538(3) . ?
C41 C42 1.539(3) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
C51 C52 1.459(3) . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
B1 F3 1.389(3) . ?
B1 F1 1.390(3) . ?
B1 F2 1.395(3) . ?
B1 F4 1.399(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
N5 Cu1 N2 144.00(8) . . ?
N5 Cu1 N1 135.29(7) . . ?
N2 Cu1 N1 80.71(7) . . ?
N5 Cu1 N3 105.48(7) . . ?
N2 Cu1 N3 78.10(6) . . ?
N1 Cu1 N3 78.84(6) . . ?
N5 Cu1 N4 105.79(7) . . ?
N2 Cu1 N4 77.58(6) . . ?
N1 Cu1 N4 78.05(6) . . ?
N3 Cu1 N4 148.70(6) . . ?
C12 N1 C16 118.68(19) . . ?
C12 N1 Cu1 115.45(13) . . ?
C16 N1 Cu1 115.90(14) . . ?
C22 N2 C26 118.43(18) . . ?
C22 N2 Cu1 118.35(12) . . ?
C26 N2 Cu1 118.80(13) . . ?
C11 N3 C21 110.13(17) . . ?
C11 N3 C31 112.60(15) . . ?
C21 N3 C31 111.63(15) . . ?
C11 N3 Cu1 101.31(11) . . ?
C21 N3 Cu1 103.68(11) . . ?
C31 N3 Cu1 116.70(12) . . ?
C17 N4 C27 109.97(17) . . ?
C17 N4 C41 113.25(16) . . ?
C27 N4 C41 112.06(16) . . ?
C17 N4 Cu1 101.11(12) . . ?
C27 N4 Cu1 103.39(11) . . ?
C41 N4 Cu1 116.13(12) . . ?
C51 N5 Cu1 177.37(19) . . ?
N3 C11 C12 112.35(17) . . ?
N3 C11 H111 109.1 . . ?
C12 C11 H111 109.1 . . ?
N3 C11 H112 109.1 . . ?
C12 C11 H112 109.1 . . ?
H111 C11 H112 107.9 . . ?
N1 C12 C13 122.19(18) . . ?
N1 C12 C11 115.91(19) . . ?
C13 C12 C11 121.89(19) . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N1 C16 C15 121.97(19) . . ?
N1 C16 C17 116.0(2) . . ?
C15 C16 C17 122.04(19) . . ?
N4 C17 C16 112.33(17) . . ?
N4 C17 H172 109.1 . . ?
C16 C17 H172 109.1 . . ?
N4 C17 H171 109.1 . . ?
C16 C17 H171 109.1 . . ?
H172 C17 H171 107.9 . . ?
N3 C21 C22 113.96(16) . . ?
N3 C21 H212 108.8 . . ?
C22 C21 H212 108.8 . . ?
N3 C21 H211 108.8 . . ?
C22 C21 H211 108.8 . . ?
H212 C21 H211 107.7 . . ?
N2 C22 C23 122.36(18) . . ?
N2 C22 C21 117.83(17) . . ?
C23 C22 C21 119.82(17) . . ?
C22 C23 C24 118.87(19) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.10(19) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 122.19(19) . . ?
N2 C26 C27 117.65(18) . . ?
C25 C26 C27 120.16(18) . . ?
N4 C27 C26 114.15(16) . . ?
N4 C27 H271 108.7 . . ?
C26 C27 H271 108.7 . . ?
N4 C27 H272 108.7 . . ?
C26 C27 H272 108.7 . . ?
H271 C27 H272 107.6 . . ?
N3 C31 C33 109.80(16) . . ?
N3 C31 C34 108.68(15) . . ?
C33 C31 C34 108.35(17) . . ?
N3 C31 C32 112.45(16) . . ?
C33 C31 C32 108.49(16) . . ?
C34 C31 C32 108.97(17) . . ?
C31 C32 H321 109.5 . . ?
C31 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
N4 C41 C44 109.91(16) . . ?
N4 C41 C43 108.27(16) . . ?
C44 C41 C43 108.23(18) . . ?
N4 C41 C42 112.43(18) . . ?
C44 C41 C42 108.28(16) . . ?
C43 C41 C42 109.64(18) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
N5 C51 C52 179.8(3) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
F3 B1 F1 109.57(19) . . ?
F3 B1 F2 109.8(2) . . ?
F1 B1 F2 109.2(2) . . ?
F3 B1 F4 109.6(2) . . ?
F1 B1 F4 109.18(18) . . ?
F2 B1 F4 109.47(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
C21 N3 C11 C12 -73.6(2) . . . . ?
C31 N3 C11 C12 161.15(17) . . . . ?
Cu1 N3 C11 C12 35.73(18) . . . . ?
C16 N1 C12 C13 -4.1(3) . . . . ?
Cu1 N1 C12 C13 -148.41(16) . . . . ?
C16 N1 C12 C11 174.52(18) . . . . ?
Cu1 N1 C12 C11 30.3(2) . . . . ?
N3 C11 C12 N1 -47.8(2) . . . . ?
N3 C11 C12 C13 130.9(2) . . . . ?
N1 C12 C13 C14 2.6(3) . . . . ?
C11 C12 C13 C14 -176.03(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C12 N1 C16 C15 2.9(3) . . . . ?
Cu1 N1 C16 C15 146.98(17) . . . . ?
C12 N1 C16 C17 -175.15(18) . . . . ?
Cu1 N1 C16 C17 -31.0(2) . . . . ?
C14 C15 C16 N1 -0.1(3) . . . . ?
C14 C15 C16 C17 177.85(19) . . . . ?
C27 N4 C17 C16 72.7(2) . . . . ?
C41 N4 C17 C16 -161.09(17) . . . . ?
Cu1 N4 C17 C16 -36.14(18) . . . . ?
N1 C16 C17 N4 48.6(2) . . . . ?
C15 C16 C17 N4 -129.4(2) . . . . ?
C11 N3 C21 C22 80.3(2) . . . . ?
C31 N3 C21 C22 -153.88(18) . . . . ?
Cu1 N3 C21 C22 -27.44(19) . . . . ?
C26 N2 C22 C23 5.6(3) . . . . ?
Cu1 N2 C22 C23 161.77(16) . . . . ?
C26 N2 C22 C21 -174.59(18) . . . . ?
Cu1 N2 C22 C21 -18.4(2) . . . . ?
N3 C21 C22 N2 33.1(3) . . . . ?
N3 C21 C22 C23 -147.1(2) . . . . ?
N2 C22 C23 C24 -2.7(3) . . . . ?
C21 C22 C23 C24 177.55(19) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C24 C25 C26 2.6(3) . . . . ?
C22 N2 C26 C25 -4.5(3) . . . . ?
Cu1 N2 C26 C25 -160.52(17) . . . . ?
C22 N2 C26 C27 176.08(18) . . . . ?
Cu1 N2 C26 C27 20.0(2) . . . . ?
C24 C25 C26 N2 0.4(3) . . . . ?
C24 C25 C26 C27 179.8(2) . . . . ?
C17 N4 C27 C26 -79.8(2) . . . . ?
C41 N4 C27 C26 153.31(19) . . . . ?
Cu1 N4 C27 C26 27.5(2) . . . . ?
N2 C26 C27 N4 -34.2(3) . . . . ?
C25 C26 C27 N4 146.3(2) . . . . ?
C11 N3 C31 C33 -55.0(2) . . . . ?
C21 N3 C31 C33 -179.44(17) . . . . ?
Cu1 N3 C31 C33 61.60(18) . . . . ?
C11 N3 C31 C34 -173.32(16) . . . . ?
C21 N3 C31 C34 62.2(2) . . . . ?
Cu1 N3 C31 C34 -56.76(18) . . . . ?
C11 N3 C31 C32 65.9(2) . . . . ?
C21 N3 C31 C32 -58.5(2) . . . . ?
Cu1 N3 C31 C32 -177.50(13) . . . . ?
C17 N4 C41 C44 56.3(2) . . . . ?
C27 N4 C41 C44 -178.60(17) . . . . ?
Cu1 N4 C41 C44 -60.10(19) . . . . ?
C17 N4 C41 C43 174.32(17) . . . . ?
C27 N4 C41 C43 -60.6(2) . . . . ?
Cu1 N4 C41 C43 57.94(18) . . . . ?
C17 N4 C41 C42 -64.4(2) . . . . ?
C27 N4 C41 C42 60.7(2) . . . . ?
Cu1 N4 C41 C42 179.21(13) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_jk108
_database_code_depnum_ccdc_archive 'CCDC 1513689'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"(Acetonitrile)-(diethyl 3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)dipropionate)-copper hexafluorophosphate acetonitrile solvate"
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H35 Cu N5 O4 1+, F6 P 1-, C2 H3 N'
_chemical_formula_sum            'C28 H38 Cu F6 N6 O4 P'
_exptl_crystal_recrystallization_method 'vapour diffusion, MeCN/Et2O'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         731.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3221(8)
_cell_length_b                   12.5539(11)
_cell_length_c                   13.3412(9)
_cell_angle_alpha                96.242(6)
_cell_angle_beta                 97.713(6)
_cell_angle_gamma                111.660(8)
_cell_volume                     1568.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    10026
_cell_measurement_theta_min      3.2870
_cell_measurement_theta_max      29.9680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24976
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.757
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_full        25.242
_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             5879
_reflns_number_gt                5153
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+0.7485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5879
_refine_ls_number_parameters     577
_refine_ls_number_restraints     767
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.012
_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 0.41680(3) 0.68745(2) 0.75560(2) 0.02138(12) Uani 1 1 d . . . . .
N1 N 0.2178(2) 0.68342(17) 0.69526(15) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.4343(2) 0.83814(17) 0.84350(14) 0.0198(4) Uani 1 1 d . . . . .
N5 N 0.5063(2) 0.58333(18) 0.73923(15) 0.0235(4) Uani 1 1 d . . . . .
N6 N 0.6678(5) 0.5058(5) 0.5235(4) 0.127(2) Uani 1 1 d . . . . .
C11 C 0.3364(3) 0.7860(2) 0.56911(18) 0.0245(5) Uani 1 1 d . . . . .
H111 H 0.3242 0.7223 0.5134 0.029 Uiso 1 1 calc R U . . .
H112 H 0.3383 0.8542 0.5374 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2111(3) 0.7482(2) 0.62305(19) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.0982(3) 0.7802(3) 0.6001(2) 0.0374(7) Uani 1 1 d . . . . .
H13 H 0.0957 0.8263 0.5486 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0123(3) 0.7435(3) 0.6541(2) 0.0393(7) Uani 1 1 d . . . . .
H14 H -0.0927 0.7627 0.6386 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0037(3) 0.6792(3) 0.7300(2) 0.0328(6) Uani 1 1 d . . . . .
H15 H -0.0779 0.6533 0.7678 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1151(3) 0.6528(2) 0.75032(19) 0.0234(5) Uani 1 1 d . . . . .
C17 C 0.1312(3) 0.5868(2) 0.8359(2) 0.0283(6) Uani 1 1 d . . . . .
H172 H 0.0803 0.6036 0.8894 0.034 Uiso 1 1 calc R U . . .
H171 H 0.0858 0.5024 0.8084 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5232(3) 0.9316(2) 0.70358(18) 0.0241(5) Uani 1 1 d . . . . .
H212 H 0.5040 0.9867 0.6620 0.029 Uiso 1 1 calc R U . . .
H211 H 0.6272 0.9599 0.7267 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4542(3) 0.9307(2) 0.79639(18) 0.0216(5) Uani 1 1 d . . . . .
C23 C 0.4130(3) 1.0189(2) 0.83030(18) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.4309 1.0848 0.7972 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3448(3) 1.0097(2) 0.91349(19) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.3169 1.0699 0.9390 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3180(3) 0.9121(2) 0.95900(18) 0.0246(5) Uani 1 1 d . . . . .
H25 H 0.2688 0.9030 1.0148 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3638(2) 0.8279(2) 0.92210(17) 0.0216(5) Uani 1 1 d . . . . .
C27 C 0.3376(3) 0.7175(2) 0.96536(19) 0.0252(5) Uani 1 1 d . . . . .
H271 H 0.4278 0.7208 1.0047 0.030 Uiso 1 1 calc R U . . .
H272 H 0.2702 0.7102 1.0130 0.030 Uiso 1 1 calc R U . . .
N3 N 0.4724(2) 0.81664(17) 0.63896(15) 0.0204(4) Uani 1 1 d D . . . .
C31 C 0.5804(3) 0.8026(2) 0.58367(18) 0.0219(5) Uani 1 1 d D U . . .
H313 H 0.5445 0.7211 0.5478 0.026 Uiso 0.874(3) 1 calc R U P A 1
H314 H 0.6666 0.8164 0.6345 0.026 Uiso 0.874(3) 1 calc R U P A 1
H311 H 0.5496 0.7191 0.5551 0.026 Uiso 0.126(3) 1 calc R U P A 2
H312 H 0.6699 0.8255 0.6337 0.026 Uiso 0.126(3) 1 calc R U P A 2
C32 C 0.6223(9) 0.8833(6) 0.5050(5) 0.0237(12) Uani 0.874(3) 1 d D U P A 1
H322 H 0.5371 0.8696 0.4531 0.028 Uiso 0.874(3) 1 calc R U P A 1
H321 H 0.6593 0.9653 0.5401 0.028 Uiso 0.874(3) 1 calc R U P A 1
C33 C 0.7326(5) 0.8635(3) 0.4525(4) 0.0272(9) Uani 0.874(3) 1 d D U P A 1
O31 O 0.7046(3) 0.8594(2) 0.35066(18) 0.0354(6) Uani 0.874(3) 1 d D U P A 1
O32 O 0.8297(2) 0.8433(2) 0.49307(17) 0.0362(6) Uani 0.874(3) 1 d D U P A 1
C34 C 0.8039(4) 0.8388(3) 0.2902(3) 0.0395(8) Uani 0.874(3) 1 d D U P A 1
H341 H 0.7526 0.7996 0.2197 0.047 Uiso 0.874(3) 1 calc R U P A 1
H342 H 0.8433 0.7865 0.3214 0.047 Uiso 0.874(3) 1 calc R U P A 1
C35 C 0.9232(4) 0.9504(3) 0.2853(3) 0.0403(8) Uani 0.874(3) 1 d D U P A 1
H353 H 0.9876 0.9336 0.2444 0.060 Uiso 0.874(3) 1 calc R U P A 1
H352 H 0.8846 1.0017 0.2533 0.060 Uiso 0.874(3) 1 calc R U P A 1
H351 H 0.9752 0.9886 0.3549 0.060 Uiso 0.874(3) 1 calc R U P A 1
C36 C 0.611(7) 0.872(5) 0.497(4) 0.025(3) Uani 0.126(3) 1 d D U P A 2
H362 H 0.5225 0.8528 0.4467 0.030 Uiso 0.126(3) 1 calc R U P A 2
H361 H 0.6507 0.9562 0.5243 0.030 Uiso 0.126(3) 1 calc R U P A 2
C37 C 0.717(5) 0.840(3) 0.445(3) 0.029(3) Uani 0.126(3) 1 d D U P A 2
O33 O 0.7679(16) 0.9256(15) 0.3879(11) 0.033(3) Uani 0.126(3) 1 d D U P A 2
O34 O 0.728(2) 0.7469(15) 0.4469(14) 0.048(4) Uani 0.126(3) 1 d D U P A 2
C38 C 0.882(2) 0.913(3) 0.3416(16) 0.045(3) Uani 0.126(3) 1 d D U P A 2
H381 H 0.8787 0.8338 0.3425 0.054 Uiso 0.126(3) 1 calc R U P A 2
H382 H 0.9740 0.9686 0.3835 0.054 Uiso 0.126(3) 1 calc R U P A 2
C39 C 0.875(4) 0.936(3) 0.2315(18) 0.066(7) Uani 0.126(3) 1 d D U P A 2
H391 H 0.9547 0.9266 0.2045 0.099 Uiso 0.126(3) 1 calc R U P A 2
H392 H 0.7854 0.8806 0.1891 0.099 Uiso 0.126(3) 1 calc R U P A 2
H393 H 0.8807 1.0155 0.2301 0.099 Uiso 0.126(3) 1 calc R U P A 2
N4 N 0.2793(2) 0.61575(18) 0.88321(15) 0.0228(4) Uani 1 1 d D . . . .
C41 C 0.3031(3) 0.5146(2) 0.91211(19) 0.0241(5) Uani 1 1 d D U . . .
H411 H 0.4045 0.5393 0.9434 0.029 Uiso 0.575(3) 1 calc R U P B 1
H412 H 0.2833 0.4572 0.8491 0.029 Uiso 0.575(3) 1 calc R U P B 1
H413 H 0.4064 0.5377 0.9354 0.029 Uiso 0.262(3) 1 calc R U P B 2
H414 H 0.2732 0.4542 0.8499 0.029 Uiso 0.262(3) 1 calc R U P B 2
H415 H 0.4061 0.5391 0.9378 0.029 Uiso 0.162(3) 1 calc R U P B 3
H416 H 0.2778 0.4563 0.8489 0.029 Uiso 0.162(3) 1 calc R U P B 3
C142 C 0.213(2) 0.4547(13) 0.9873(16) 0.0254(18) Uani 0.575(3) 1 d D U P B 1
H421 H 0.2478 0.5047 1.0559 0.030 Uiso 0.575(3) 1 calc R U P B 1
H422 H 0.1133 0.4456 0.9641 0.030 Uiso 0.575(3) 1 calc R U P B 1
C143 C 0.2158(7) 0.3375(7) 0.9958(7) 0.0250(13) Uani 0.575(3) 1 d D U P B 1
O141 O 0.1124(4) 0.2760(3) 1.0426(3) 0.0265(7) Uani 0.575(3) 1 d D U P B 1
O142 O 0.2935(8) 0.2986(10) 0.9595(9) 0.0246(15) Uani 0.575(3) 1 d D U P B 1
C144 C 0.0911(5) 0.1557(5) 1.0436(4) 0.0284(10) Uani 0.575(3) 1 d D U P B 1
H441 H 0.1033 0.1216 0.9768 0.034 Uiso 0.575(3) 1 calc R U P B 1
H442 H -0.0073 0.1119 1.0522 0.034 Uiso 0.575(3) 1 calc R U P B 1
C145 C 0.1932(5) 0.1425(5) 1.1285(4) 0.0283(10) Uani 0.575(3) 1 d D U P B 1
H453 H 0.1750 0.0599 1.1263 0.042 Uiso 0.575(3) 1 calc R U P B 1
H452 H 0.2907 0.1844 1.1196 0.042 Uiso 0.575(3) 1 calc R U P B 1
H451 H 0.1802 0.1747 1.1949 0.042 Uiso 0.575(3) 1 calc R U P B 1
C242 C 0.228(7) 0.460(4) 0.995(4) 0.024(2) Uani 0.262(3) 1 d D U P B 2
H423 H 0.2605 0.5177 1.0595 0.029 Uiso 0.262(3) 1 calc R U P B 2
H424 H 0.1242 0.4377 0.9740 0.029 Uiso 0.262(3) 1 calc R U P B 2
C243 C 0.256(3) 0.3543(17) 1.0149(15) 0.0244(19) Uani 0.262(3) 1 d D U P B 2
O241 O 0.1927(15) 0.3124(8) 1.0927(8) 0.0256(17) Uani 0.262(3) 1 d D U P B 2
O242 O 0.326(3) 0.313(3) 0.972(2) 0.0246(15) Uani 0.262(3) 1 d D U P B 2
C244 C 0.2121(11) 0.2099(9) 1.1210(9) 0.0283(19) Uani 0.262(3) 1 d D U P B 2
H443 H 0.2135 0.2105 1.1954 0.034 Uiso 0.262(3) 1 calc R U P B 2
H444 H 0.3042 0.2108 1.1067 0.034 Uiso 0.262(3) 1 calc R U P B 2
C245 C 0.0925(12) 0.1007(9) 1.0604(9) 0.036(2) Uani 0.262(3) 1 d D U P B 2
H454 H 0.1064 0.0321 1.0799 0.054 Uiso 0.262(3) 1 calc R U P B 2
H455 H 0.0016 0.0996 1.0753 0.054 Uiso 0.262(3) 1 calc R U P B 2
H456 H 0.0921 0.0999 0.9868 0.054 Uiso 0.262(3) 1 calc R U P B 2
C342 C 0.225(13) 0.454(8) 0.992(9) 0.025(3) Uani 0.162(3) 1 d D U P B 3
H425 H 0.2578 0.5063 1.0591 0.031 Uiso 0.162(3) 1 calc R U P B 3
H426 H 0.1217 0.4322 0.9708 0.031 Uiso 0.162(3) 1 calc R U P B 3
C343 C 0.256(5) 0.346(3) 1.000(3) 0.026(2) Uani 0.162(3) 1 d D U P B 3
O341 O 0.190(3) 0.2925(13) 1.0711(14) 0.023(2) Uani 0.162(3) 1 d D U P B 3
O342 O 0.339(3) 0.323(3) 0.955(2) 0.027(4) Uani 0.162(3) 1 d D U P B 3
C344 C 0.200(2) 0.1805(14) 1.0782(14) 0.027(2) Uani 0.162(3) 1 d D U P B 3
H445 H 0.3001 0.1904 1.0959 0.032 Uiso 0.162(3) 1 calc R U P B 3
H446 H 0.1565 0.1271 1.0116 0.032 Uiso 0.162(3) 1 calc R U P B 3
C345 C 0.120(2) 0.1307(15) 1.1618(13) 0.034(3) Uani 0.162(3) 1 d D U P B 3
H457 H 0.1239 0.0550 1.1683 0.051 Uiso 0.162(3) 1 calc R U P B 3
H458 H 0.1632 0.1841 1.2273 0.051 Uiso 0.162(3) 1 calc R U P B 3
H459 H 0.0202 0.1210 1.1433 0.051 Uiso 0.162(3) 1 calc R U P B 3
C51 C 0.5448(3) 0.5099(2) 0.7285(2) 0.0295(6) Uani 1 1 d . . . . .
C52 C 0.5897(4) 0.4129(3) 0.7172(3) 0.0574(10) Uani 1 1 d . . . . .
H521 H 0.5409 0.3555 0.7581 0.086 Uiso 1 1 calc R U . . .
H522 H 0.6925 0.4413 0.7412 0.086 Uiso 1 1 calc R U . . .
H523 H 0.5658 0.3765 0.6448 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7506(5) 0.5419(4) 0.4733(3) 0.0623(10) Uani 1 1 d . . . . .
C62 C 0.8527(4) 0.5838(3) 0.4107(3) 0.0558(9) Uani 1 1 d . . . . .
H621 H 0.9300 0.5575 0.4280 0.084 Uiso 1 1 calc R U . . .
H622 H 0.8908 0.6690 0.4225 0.084 Uiso 1 1 calc R U . . .
H623 H 0.8079 0.5538 0.3383 0.084 Uiso 1 1 calc R U . . .
P1 P 0.83893(7) 0.24781(5) 0.74865(5) 0.02370(17) Uani 1 1 d . . . . .
F1 F 0.67047(16) 0.20841(14) 0.71987(14) 0.0390(4) Uani 1 1 d . . . . .
F2 F 1.00758(16) 0.28795(14) 0.77703(12) 0.0316(4) Uani 1 1 d . . . . .
F3 F 0.85909(17) 0.34236(14) 0.67432(12) 0.0347(4) Uani 1 1 d . . . . .
F4 F 0.84613(17) 0.34348(14) 0.84109(13) 0.0356(4) Uani 1 1 d . . . . .
F5 F 0.81970(18) 0.15405(14) 0.82312(12) 0.0358(4) Uani 1 1 d . . . . .
F6 F 0.83116(17) 0.15313(14) 0.65562(12) 0.0349(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 N5 1.869(2) . ?
Cu1 N2 2.048(2) . ?
Cu1 N1 2.084(2) . ?
Cu1 N3 2.341(2) . ?
Cu1 N4 2.400(2) . ?
N1 C16 1.334(3) . ?
N1 C12 1.337(3) . ?
N2 C22 1.344(3) . ?
N2 C26 1.346(3) . ?
N5 C51 1.133(4) . ?
N6 C61 1.147(6) . ?
C11 N3 1.470(3) . ?
C11 C12 1.512(4) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.374(4) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(3) . ?
C17 N4 1.466(3) . ?
C17 H172 0.9900 . ?
C17 H171 0.9900 . ?
C21 N3 1.467(3) . ?
C21 C22 1.508(3) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.379(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(3) . ?
C27 N4 1.465(3) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
N3 C31 1.468(3) . ?
C31 C36 1.521(15) . ?
C31 C32 1.531(4) . ?
C31 H313 0.9900 . ?
C31 H314 0.9900 . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 C33 1.495(4) . ?
C32 H322 0.9900 . ?
C32 H321 0.9900 . ?
C33 O32 1.197(6) . ?
C33 O31 1.342(5) . ?
O31 C34 1.463(4) . ?
C34 C35 1.500(5) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 H353 0.9800 . ?
C35 H352 0.9800 . ?
C35 H351 0.9800 . ?
C36 C37 1.513(15) . ?
C36 H362 0.9900 . ?
C36 H361 0.9900 . ?
C37 O34 1.226(15) . ?
C37 O33 1.366(14) . ?
O33 C38 1.450(15) . ?
C38 C39 1.523(9) . ?
C38 H381 0.9900 . ?
C38 H382 0.9900 . ?
C39 H391 0.9800 . ?
C39 H392 0.9800 . ?
C39 H393 0.9800 . ?
N4 C41 1.461(3) . ?
C41 C342 1.520(14) . ?
C41 C242 1.520(13) . ?
C41 C142 1.530(8) . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C41 H413 0.9900 . ?
C41 H414 0.9900 . ?
C41 H415 0.9900 . ?
C41 H416 0.9900 . ?
C142 C143 1.501(8) . ?
C142 H421 0.9900 . ?
C142 H422 0.9900 . ?
C143 O142 1.208(7) . ?
C143 O141 1.341(6) . ?
O141 C144 1.445(6) . ?
C144 C145 1.507(5) . ?
C144 H441 0.9900 . ?
C144 H442 0.9900 . ?
C145 H453 0.9800 . ?
C145 H452 0.9800 . ?
C145 H451 0.9800 . ?
C242 C243 1.501(13) . ?
C242 H423 0.9900 . ?
C242 H424 0.9900 . ?
C243 O242 1.205(13) . ?
C243 O241 1.352(12) . ?
O241 C244 1.454(11) . ?
C244 C245 1.516(8) . ?
C244 H443 0.9900 . ?
C244 H444 0.9900 . ?
C245 H454 0.9800 . ?
C245 H455 0.9800 . ?
C245 H456 0.9800 . ?
C342 C343 1.512(14) . ?
C342 H425 0.9900 . ?
C342 H426 0.9900 . ?
C343 O342 1.207(14) . ?
C343 O341 1.343(13) . ?
O341 C344 1.457(13) . ?
C344 C345 1.528(8) . ?
C344 H445 0.9900 . ?
C344 H446 0.9900 . ?
C345 H457 0.9800 . ?
C345 H458 0.9800 . ?
C345 H459 0.9800 . ?
C51 C52 1.455(4) . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
C61 C62 1.417(6) . ?
C62 H621 0.9800 . ?
C62 H622 0.9800 . ?
C62 H623 0.9800 . ?
P1 F6 1.5942(16) . ?
P1 F5 1.5957(16) . ?
P1 F4 1.5989(16) . ?
P1 F1 1.6001(16) . ?
P1 F2 1.6005(16) . ?
P1 F3 1.6015(16) . ?

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
N5 Cu1 N2 142.77(8) . . ?
N5 Cu1 N1 134.02(9) . . ?
N2 Cu1 N1 82.71(8) . . ?
N5 Cu1 N3 110.02(8) . . ?
N2 Cu1 N3 79.20(7) . . ?
N1 Cu1 N3 78.19(7) . . ?
N5 Cu1 N4 101.78(8) . . ?
N2 Cu1 N4 77.85(8) . . ?
N1 Cu1 N4 76.97(8) . . ?
N3 Cu1 N4 147.95(7) . . ?
C16 N1 C12 119.3(2) . . ?
C16 N1 Cu1 119.12(16) . . ?
C12 N1 Cu1 117.43(16) . . ?
C22 N2 C26 118.6(2) . . ?
C22 N2 Cu1 116.83(15) . . ?
C26 N2 Cu1 117.26(16) . . ?
C51 N5 Cu1 171.7(2) . . ?
N3 C11 C12 112.59(19) . . ?
N3 C11 H111 109.1 . . ?
C12 C11 H111 109.1 . . ?
N3 C11 H112 109.1 . . ?
C12 C11 H112 109.1 . . ?
H111 C11 H112 107.8 . . ?
N1 C12 C13 122.1(2) . . ?
N1 C12 C11 116.1(2) . . ?
C13 C12 C11 121.8(2) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 121.8(2) . . ?
N1 C16 C17 117.8(2) . . ?
C15 C16 C17 120.4(2) . . ?
N4 C17 C16 113.5(2) . . ?
N4 C17 H172 108.9 . . ?
C16 C17 H172 108.9 . . ?
N4 C17 H171 108.9 . . ?
C16 C17 H171 108.9 . . ?
H172 C17 H171 107.7 . . ?
N3 C21 C22 112.9(2) . . ?
N3 C21 H212 109.0 . . ?
C22 C21 H212 109.0 . . ?
N3 C21 H211 109.0 . . ?
C22 C21 H211 109.0 . . ?
H212 C21 H211 107.8 . . ?
N2 C22 C23 122.1(2) . . ?
N2 C22 C21 115.8(2) . . ?
C23 C22 C21 122.1(2) . . ?
C22 C23 C24 118.8(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N2 C26 C25 122.2(2) . . ?
N2 C26 C27 115.0(2) . . ?
C25 C26 C27 122.8(2) . . ?
N4 C27 C26 110.92(19) . . ?
N4 C27 H271 109.5 . . ?
C26 C27 H271 109.5 . . ?
N4 C27 H272 109.5 . . ?
C26 C27 H272 109.5 . . ?
H271 C27 H272 108.0 . . ?
C21 N3 C31 112.10(19) . . ?
C21 N3 C11 113.5(2) . . ?
C31 N3 C11 111.52(19) . . ?
C21 N3 Cu1 103.75(13) . . ?
C31 N3 Cu1 111.56(14) . . ?
C11 N3 Cu1 103.80(14) . . ?
N3 C31 C36 115.8(9) . . ?
N3 C31 C32 115.0(2) . . ?
N3 C31 H313 108.5 . . ?
C32 C31 H313 108.5 . . ?
N3 C31 H314 108.5 . . ?
C32 C31 H314 108.5 . . ?
H313 C31 H314 107.5 . . ?
N3 C31 H311 108.3 . . ?
C36 C31 H311 108.3 . . ?
N3 C31 H312 108.3 . . ?
C36 C31 H312 108.3 . . ?
H311 C31 H312 107.4 . . ?
C33 C32 C31 111.5(3) . . ?
C33 C32 H322 109.3 . . ?
C31 C32 H322 109.3 . . ?
C33 C32 H321 109.3 . . ?
C31 C32 H321 109.3 . . ?
H322 C32 H321 108.0 . . ?
O32 C33 O31 122.0(3) . . ?
O32 C33 C32 125.2(4) . . ?
O31 C33 C32 112.5(4) . . ?
C33 O31 C34 117.8(3) . . ?
O31 C34 C35 111.5(3) . . ?
O31 C34 H341 109.3 . . ?
C35 C34 H341 109.3 . . ?
O31 C34 H342 109.3 . . ?
C35 C34 H342 109.3 . . ?
H341 C34 H342 108.0 . . ?
C34 C35 H353 109.5 . . ?
C34 C35 H352 109.5 . . ?
H353 C35 H352 109.5 . . ?
C34 C35 H351 109.5 . . ?
H353 C35 H351 109.5 . . ?
H352 C35 H351 109.5 . . ?
C37 C36 C31 108.2(15) . . ?
C37 C36 H362 110.1 . . ?
C31 C36 H362 110.1 . . ?
C37 C36 H361 110.1 . . ?
C31 C36 H361 110.1 . . ?
H362 C36 H361 108.4 . . ?
O34 C37 O33 132.2(18) . . ?
O34 C37 C36 121.9(19) . . ?
O33 C37 C36 105.0(14) . . ?
C37 O33 C38 111.1(15) . . ?
O33 C38 C39 113.3(17) . . ?
O33 C38 H381 108.9 . . ?
C39 C38 H381 108.9 . . ?
O33 C38 H382 108.9 . . ?
C39 C38 H382 108.9 . . ?
H381 C38 H382 107.7 . . ?
C38 C39 H391 109.5 . . ?
C38 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C38 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C41 N4 C27 113.57(19) . . ?
C41 N4 C17 112.32(19) . . ?
C27 N4 C17 113.8(2) . . ?
C41 N4 Cu1 109.30(15) . . ?
C27 N4 Cu1 101.06(14) . . ?
C17 N4 Cu1 105.80(14) . . ?
N4 C41 C342 118.4(11) . . ?
N4 C41 C242 116.5(8) . . ?
N4 C41 C142 114.5(5) . . ?
N4 C41 H411 108.6 . . ?
C142 C41 H411 108.6 . . ?
N4 C41 H412 108.6 . . ?
C142 C41 H412 108.6 . . ?
H411 C41 H412 107.6 . . ?
N4 C41 H413 108.2 . . ?
C242 C41 H413 108.2 . . ?
N4 C41 H414 108.2 . . ?
C242 C41 H414 108.2 . . ?
H413 C41 H414 107.3 . . ?
N4 C41 H415 107.7 . . ?
C342 C41 H415 107.7 . . ?
N4 C41 H416 107.7 . . ?
C342 C41 H416 107.7 . . ?
H415 C41 H416 107.1 . . ?
C143 C142 C41 112.3(7) . . ?
C143 C142 H421 109.2 . . ?
C41 C142 H421 109.2 . . ?
C143 C142 H422 109.1 . . ?
C41 C142 H422 109.2 . . ?
H421 C142 H422 107.9 . . ?
O142 C143 O141 123.3(7) . . ?
O142 C143 C142 125.4(8) . . ?
O141 C143 C142 111.1(6) . . ?
C143 O141 C144 116.9(5) . . ?
O141 C144 C145 112.3(4) . . ?
O141 C144 H441 109.2 . . ?
C145 C144 H441 109.2 . . ?
O141 C144 H442 109.2 . . ?
C145 C144 H442 109.2 . . ?
H441 C144 H442 107.9 . . ?
C144 C145 H453 109.5 . . ?
C144 C145 H452 109.5 . . ?
H453 C145 H452 109.5 . . ?
C144 C145 H451 109.5 . . ?
H453 C145 H451 109.5 . . ?
H452 C145 H451 109.5 . . ?
C243 C242 C41 111.3(13) . . ?
C243 C242 H423 109.4 . . ?
C41 C242 H423 109.4 . . ?
C243 C242 H424 109.4 . . ?
C41 C242 H424 109.4 . . ?
H423 C242 H424 108.0 . . ?
O242 C243 O241 124.0(16) . . ?
O242 C243 C242 126.8(16) . . ?
O241 C243 C242 109.1(11) . . ?
C243 O241 C244 115.3(11) . . ?
O241 C244 C245 110.0(9) . . ?
O241 C244 H443 109.7 . . ?
C245 C244 H443 109.7 . . ?
O241 C244 H444 109.7 . . ?
C245 C244 H444 109.7 . . ?
H443 C244 H444 108.2 . . ?
C244 C245 H454 109.5 . . ?
C244 C245 H455 109.5 . . ?
H454 C245 H455 109.5 . . ?
C244 C245 H456 109.5 . . ?
H454 C245 H456 109.5 . . ?
H455 C245 H456 109.5 . . ?
C343 C342 C41 107.7(14) . . ?
C343 C342 H425 110.2 . . ?
C41 C342 H425 110.2 . . ?
C343 C342 H426 110.2 . . ?
C41 C342 H426 110.2 . . ?
H425 C342 H426 108.5 . . ?
O342 C343 O341 127.4(17) . . ?
O342 C343 C342 123.6(17) . . ?
O341 C343 C342 108.6(14) . . ?
C343 O341 C344 114.0(14) . . ?
O341 C344 C345 107.6(12) . . ?
O341 C344 H445 110.2 . . ?
C345 C344 H445 110.2 . . ?
O341 C344 H446 110.2 . . ?
C345 C344 H446 110.2 . . ?
H445 C344 H446 108.5 . . ?
C344 C345 H457 109.5 . . ?
C344 C345 H458 109.5 . . ?
H457 C345 H458 109.5 . . ?
C344 C345 H459 109.5 . . ?
H457 C345 H459 109.5 . . ?
H458 C345 H459 109.5 . . ?
N5 C51 C52 177.5(3) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
N6 C61 C62 178.7(6) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
F6 P1 F5 89.84(9) . . ?
F6 P1 F4 179.38(10) . . ?
F5 P1 F4 90.72(9) . . ?
F6 P1 F1 89.63(9) . . ?
F5 P1 F1 90.45(10) . . ?
F4 P1 F1 90.09(9) . . ?
F6 P1 F2 90.43(9) . . ?
F5 P1 F2 89.95(9) . . ?
F4 P1 F2 89.84(9) . . ?
F1 P1 F2 179.60(10) . . ?
F6 P1 F3 90.32(9) . . ?
F5 P1 F3 179.67(11) . . ?
F4 P1 F3 89.12(9) . . ?
F1 P1 F3 89.84(9) . . ?
F2 P1 F3 89.77(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
C16 N1 C12 C13 -3.1(4) . . . . ?
Cu1 N1 C12 C13 -160.1(2) . . . . ?
C16 N1 C12 C11 176.0(2) . . . . ?
Cu1 N1 C12 C11 18.9(3) . . . . ?
N3 C11 C12 N1 -38.4(3) . . . . ?
N3 C11 C12 C13 140.6(3) . . . . ?
N1 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C12 N1 C16 C15 4.7(4) . . . . ?
Cu1 N1 C16 C15 161.4(2) . . . . ?
C12 N1 C16 C17 -175.9(2) . . . . ?
Cu1 N1 C16 C17 -19.2(3) . . . . ?
C14 C15 C16 N1 -3.2(4) . . . . ?
C14 C15 C16 C17 177.4(3) . . . . ?
N1 C16 C17 N4 30.5(3) . . . . ?
C15 C16 C17 N4 -150.0(3) . . . . ?
C26 N2 C22 C23 4.3(3) . . . . ?
Cu1 N2 C22 C23 153.76(19) . . . . ?
C26 N2 C22 C21 -175.1(2) . . . . ?
Cu1 N2 C22 C21 -25.7(3) . . . . ?
N3 C21 C22 N2 39.9(3) . . . . ?
N3 C21 C22 C23 -139.6(2) . . . . ?
N2 C22 C23 C24 -2.1(4) . . . . ?
C21 C22 C23 C24 177.3(2) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C22 N2 C26 C25 -3.4(3) . . . . ?
Cu1 N2 C26 C25 -152.71(19) . . . . ?
C22 N2 C26 C27 175.9(2) . . . . ?
Cu1 N2 C26 C27 26.6(3) . . . . ?
C24 C25 C26 N2 0.3(4) . . . . ?
C24 C25 C26 C27 -178.9(2) . . . . ?
N2 C26 C27 N4 -48.4(3) . . . . ?
C25 C26 C27 N4 130.9(2) . . . . ?
C22 C21 N3 C31 -151.2(2) . . . . ?
C22 C21 N3 C11 81.3(2) . . . . ?
C22 C21 N3 Cu1 -30.7(2) . . . . ?
C12 C11 N3 C21 -77.4(3) . . . . ?
C12 C11 N3 C31 154.8(2) . . . . ?
C12 C11 N3 Cu1 34.5(2) . . . . ?
C21 N3 C31 C36 -71(3) . . . . ?
C11 N3 C31 C36 57(3) . . . . ?
Cu1 N3 C31 C36 173(3) . . . . ?
C21 N3 C31 C32 -64.6(5) . . . . ?
C11 N3 C31 C32 64.0(5) . . . . ?
Cu1 N3 C31 C32 179.5(4) . . . . ?
N3 C31 C32 C33 179.9(4) . . . . ?
C31 C32 C33 O32 -38.5(8) . . . . ?
C31 C32 C33 O31 135.4(5) . . . . ?
O32 C33 O31 C34 -5.1(6) . . . . ?
C32 C33 O31 C34 -179.2(4) . . . . ?
C33 O31 C34 C35 -87.1(4) . . . . ?
N3 C31 C36 C37 -176(3) . . . . ?
C31 C36 C37 O34 25(7) . . . . ?
C31 C36 C37 O33 -164(4) . . . . ?
O34 C37 O33 C38 -17(7) . . . . ?
C36 C37 O33 C38 174(4) . . . . ?
C37 O33 C38 C39 139(3) . . . . ?
C26 C27 N4 C41 157.1(2) . . . . ?
C26 C27 N4 C17 -72.7(3) . . . . ?
C26 C27 N4 Cu1 40.2(2) . . . . ?
C16 C17 N4 C41 -143.3(2) . . . . ?
C16 C17 N4 C27 85.9(3) . . . . ?
C16 C17 N4 Cu1 -24.2(2) . . . . ?
C27 N4 C41 C342 69(7) . . . . ?
C17 N4 C41 C342 -62(7) . . . . ?
Cu1 N4 C41 C342 -179(7) . . . . ?
C27 N4 C41 C242 66(3) . . . . ?
C17 N4 C41 C242 -65(3) . . . . ?
Cu1 N4 C41 C242 178(3) . . . . ?
C27 N4 C41 C142 72.4(11) . . . . ?
C17 N4 C41 C142 -58.5(11) . . . . ?
Cu1 N4 C41 C142 -175.6(11) . . . . ?
N4 C41 C142 C143 166.9(10) . . . . ?
C41 C142 C143 O142 9(2) . . . . ?
C41 C142 C143 O141 -165.8(13) . . . . ?
O142 C143 O141 C144 -3.3(11) . . . . ?
C142 C143 O141 C144 171.9(11) . . . . ?
C143 O141 C144 C145 82.4(6) . . . . ?
N4 C41 C242 C243 178(3) . . . . ?
C41 C242 C243 O242 -1(7) . . . . ?
C41 C242 C243 O241 177(4) . . . . ?
O242 C243 O241 C244 -1(4) . . . . ?
C242 C243 O241 C244 -180(3) . . . . ?
C243 O241 C244 C245 -90.9(17) . . . . ?
N4 C41 C342 C343 174(5) . . . . ?
C41 C342 C343 O342 6(13) . . . . ?
C41 C342 C343 O341 179(7) . . . . ?
O342 C343 O341 C344 -14(7) . . . . ?
C342 C343 O341 C344 174(7) . . . . ?
C343 O341 C344 C345 -180(3) . . . . ?

_refine_diff_density_max         0.784
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.085


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_jk068
_database_code_depnum_ccdc_archive 'CCDC 1513669'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Iodo-(3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene)-copper
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H32 Cu I N4'
_chemical_formula_sum            'C22 H32 Cu I N4'
_exptl_crystal_recrystallization_method 'vapour diffusion, CH2Cl2/Et2O'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'intense orange'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         542.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.0389(4)
_cell_length_b                   10.7179(3)
_cell_length_c                   23.2190(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.190(2)
_cell_angle_gamma                90
_cell_volume                     4470.75(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14561
_cell_measurement_theta_min      2.7790
_cell_measurement_theta_max      36.1460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    2.373
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18307
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         25.598
_diffrn_reflns_theta_full        25.242
_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             4204
_reflns_number_gt                3989
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+6.5694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4204
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.71973(2) 0.57486(2) 0.38356(2) 0.01253(7) Uani 1 1 d . . . . .
I1 I 0.84817(2) 0.49211(2) 0.37948(2) 0.01692(5) Uani 1 1 d . . . . .
N1 N 0.67113(9) 0.71122(15) 0.43522(6) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.65213(8) 0.67817(15) 0.31899(6) 0.0124(3) Uani 1 1 d . . . . .
N3 N 0.61269(9) 0.47867(15) 0.39267(7) 0.0129(3) Uani 1 1 d . . . . .
N4 N 0.76264(8) 0.92921(15) 0.35865(6) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.58205(11) 0.54267(19) 0.44273(8) 0.0157(4) Uani 1 1 d . . . . .
H111 H 0.6029 0.5031 0.4792 0.019 Uiso 1 1 calc R U . . .
H112 H 0.5273 0.5319 0.4398 0.019 Uiso 1 1 calc R U . . .
C12 C 0.60031(10) 0.68065(18) 0.44461(8) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.54684(11) 0.76969(19) 0.45325(8) 0.0170(4) Uani 1 1 d . . . . .
H13 H 0.4977 0.7454 0.4600 0.020 Uiso 1 1 calc R U . . .
C14 C 0.56609(12) 0.8951(2) 0.45198(8) 0.0194(4) Uani 1 1 d . . . . .
H14 H 0.5307 0.9579 0.4587 0.023 Uiso 1 1 calc R U . . .
C15 C 0.63791(12) 0.92693(19) 0.44070(8) 0.0175(4) Uani 1 1 d . . . . .
H15 H 0.6521 1.0121 0.4390 0.021 Uiso 1 1 calc R U . . .
C16 C 0.68907(11) 0.83263(18) 0.43186(8) 0.0136(4) Uani 1 1 d . . . . .
C17 C 0.76605(11) 0.86415(18) 0.41543(8) 0.0149(4) Uani 1 1 d . . . . .
H171 H 0.7916 0.9182 0.4456 0.018 Uiso 1 1 calc R U . . .
H172 H 0.7954 0.7865 0.4134 0.018 Uiso 1 1 calc R U . . .
C21 C 0.56632(11) 0.51145(18) 0.33830(9) 0.0154(4) Uani 1 1 d . . . . .
H212 H 0.5131 0.5032 0.3450 0.018 Uiso 1 1 calc R U . . .
H211 H 0.5768 0.4512 0.3078 0.018 Uiso 1 1 calc R U . . .
C22 C 0.58013(10) 0.64209(18) 0.31715(8) 0.0131(4) Uani 1 1 d . . . . .
C23 C 0.52217(11) 0.7198(2) 0.29715(8) 0.0172(4) Uani 1 1 d . . . . .
H23 H 0.4720 0.6921 0.2960 0.021 Uiso 1 1 calc R U . . .
C24 C 0.53876(11) 0.8392(2) 0.27877(8) 0.0199(4) Uani 1 1 d . . . . .
H24 H 0.5000 0.8936 0.2640 0.024 Uiso 1 1 calc R U . . .
C25 C 0.61209(11) 0.87834(19) 0.28205(8) 0.0175(4) Uani 1 1 d . . . . .
H25 H 0.6243 0.9599 0.2699 0.021 Uiso 1 1 calc R U . . .
C26 C 0.66789(10) 0.79579(18) 0.30352(8) 0.0136(4) Uani 1 1 d . . . . .
C27 C 0.74846(10) 0.83632(18) 0.31120(8) 0.0137(4) Uani 1 1 d . . . . .
H272 H 0.7803 0.7623 0.3198 0.016 Uiso 1 1 calc R U . . .
H271 H 0.7623 0.8732 0.2746 0.016 Uiso 1 1 calc R U . . .
C31 C 0.61726(10) 0.33823(18) 0.40138(8) 0.0137(4) Uani 1 1 d . . . . .
C32 C 0.54076(11) 0.2801(2) 0.40684(9) 0.0202(4) Uani 1 1 d . . . . .
H322 H 0.5184 0.3179 0.4396 0.030 Uiso 1 1 calc R U . . .
H323 H 0.5463 0.1900 0.4132 0.030 Uiso 1 1 calc R U . . .
H321 H 0.5086 0.2951 0.3712 0.030 Uiso 1 1 calc R U . . .
C33 C 0.67000(11) 0.31250(19) 0.45566(8) 0.0178(4) Uani 1 1 d . . . . .
H332 H 0.7166 0.3584 0.4532 0.027 Uiso 1 1 calc R U . . .
H333 H 0.6805 0.2229 0.4585 0.027 Uiso 1 1 calc R U . . .
H331 H 0.6466 0.3398 0.4900 0.027 Uiso 1 1 calc R U . . .
C34 C 0.65208(11) 0.27815(19) 0.35013(9) 0.0179(4) Uani 1 1 d . . . . .
H341 H 0.6161 0.2797 0.3159 0.027 Uiso 1 1 calc R U . . .
H342 H 0.6657 0.1916 0.3597 0.027 Uiso 1 1 calc R U . . .
H343 H 0.6967 0.3248 0.3421 0.027 Uiso 1 1 calc R U . . .
C41 C 0.83023(11) 1.00757(17) 0.35127(9) 0.0141(4) Uani 1 1 d . . . . .
C42 C 0.84155(11) 1.10162(19) 0.40159(9) 0.0184(4) Uani 1 1 d . . . . .
H421 H 0.7935 1.1384 0.4088 0.028 Uiso 1 1 calc R U . . .
H422 H 0.8756 1.1677 0.3915 0.028 Uiso 1 1 calc R U . . .
H423 H 0.8627 1.0585 0.4365 0.028 Uiso 1 1 calc R U . . .
C43 C 0.81562(11) 1.08490(19) 0.29533(8) 0.0184(4) Uani 1 1 d . . . . .
H432 H 0.8151 1.0295 0.2617 0.028 Uiso 1 1 calc R U . . .
H433 H 0.8551 1.1473 0.2935 0.028 Uiso 1 1 calc R U . . .
H431 H 0.7674 1.1270 0.2952 0.028 Uiso 1 1 calc R U . . .
C44 C 0.90098(11) 0.9285(2) 0.34923(9) 0.0214(4) Uani 1 1 d . . . . .
H441 H 0.9085 0.8777 0.3844 0.032 Uiso 1 1 calc R U . . .
H442 H 0.9440 0.9835 0.3467 0.032 Uiso 1 1 calc R U . . .
H443 H 0.8956 0.8738 0.3153 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.1292(16) . ?
Cu1 N2 2.1518(15) . ?
Cu1 N3 2.2158(16) . ?
Cu1 I1 2.4907(3) . ?
N1 C16 1.345(3) . ?
N1 C12 1.355(2) . ?
N2 C26 1.348(3) . ?
N2 C22 1.352(2) . ?
N3 C21 1.492(2) . ?
N3 C11 1.498(2) . ?
N3 C31 1.520(2) . ?
N4 C17 1.488(2) . ?
N4 C27 1.490(2) . ?
N4 C41 1.503(2) . ?
C11 C12 1.515(3) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.384(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.511(3) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C21 C22 1.512(3) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.384(3) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.512(3) . ?
C27 H272 0.9900 . ?
C27 H271 0.9900 . ?
C31 C32 1.530(3) . ?
C31 C33 1.534(3) . ?
C31 C34 1.536(3) . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C32 H321 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C33 H331 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C41 C44 1.537(3) . ?
C41 C42 1.543(3) . ?
C41 C43 1.543(3) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C43 H431 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 78.64(6) . . ?
N1 Cu1 N3 81.88(6) . . ?
N2 Cu1 N3 82.07(6) . . ?
N1 Cu1 I1 134.24(4) . . ?
N2 Cu1 I1 128.85(4) . . ?
N3 Cu1 I1 131.27(4) . . ?
C16 N1 C12 118.58(17) . . ?
C16 N1 Cu1 121.19(12) . . ?
C12 N1 Cu1 111.52(12) . . ?
C26 N2 C22 118.95(16) . . ?
C26 N2 Cu1 123.16(12) . . ?
C22 N2 Cu1 110.92(12) . . ?
C21 N3 C11 109.32(15) . . ?
C21 N3 C31 111.43(15) . . ?
C11 N3 C31 111.69(15) . . ?
C21 N3 Cu1 103.67(11) . . ?
C11 N3 Cu1 104.29(11) . . ?
C31 N3 Cu1 115.86(11) . . ?
C17 N4 C27 109.43(14) . . ?
C17 N4 C41 113.20(14) . . ?
C27 N4 C41 112.08(14) . . ?
N3 C11 C12 112.02(15) . . ?
N3 C11 H111 109.2 . . ?
C12 C11 H111 109.2 . . ?
N3 C11 H112 109.2 . . ?
C12 C11 H112 109.2 . . ?
H111 C11 H112 107.9 . . ?
N1 C12 C13 122.40(18) . . ?
N1 C12 C11 115.91(16) . . ?
C13 C12 C11 121.65(17) . . ?
C12 C13 C14 119.02(18) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.78(19) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.39(19) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.74(18) . . ?
N1 C16 C17 117.54(17) . . ?
C15 C16 C17 120.66(18) . . ?
N4 C17 C16 111.29(15) . . ?
N4 C17 H171 109.4 . . ?
C16 C17 H171 109.4 . . ?
N4 C17 H172 109.4 . . ?
C16 C17 H172 109.4 . . ?
H171 C17 H172 108.0 . . ?
N3 C21 C22 113.37(15) . . ?
N3 C21 H212 108.9 . . ?
C22 C21 H212 108.9 . . ?
N3 C21 H211 108.9 . . ?
C22 C21 H211 108.9 . . ?
H212 C21 H211 107.7 . . ?
N2 C22 C23 122.21(18) . . ?
N2 C22 C21 116.14(16) . . ?
C23 C22 C21 121.65(17) . . ?
C22 C23 C24 118.68(18) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.58(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.81(19) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 121.64(17) . . ?
N2 C26 C27 117.44(17) . . ?
C25 C26 C27 120.91(18) . . ?
N4 C27 C26 112.22(15) . . ?
N4 C27 H272 109.2 . . ?
C26 C27 H272 109.2 . . ?
N4 C27 H271 109.2 . . ?
C26 C27 H271 109.2 . . ?
H272 C27 H271 107.9 . . ?
N3 C31 C32 112.09(16) . . ?
N3 C31 C33 108.03(15) . . ?
C32 C31 C33 110.83(16) . . ?
N3 C31 C34 109.46(15) . . ?
C32 C31 C34 109.17(16) . . ?
C33 C31 C34 107.12(16) . . ?
C31 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C32 H321 109.5 . . ?
H322 C32 H321 109.5 . . ?
H323 C32 H321 109.5 . . ?
C31 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C33 H331 109.5 . . ?
H332 C33 H331 109.5 . . ?
H333 C33 H331 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
N4 C41 C44 112.32(15) . . ?
N4 C41 C42 109.39(16) . . ?
C44 C41 C42 109.29(16) . . ?
N4 C41 C43 108.52(15) . . ?
C44 C41 C43 110.46(17) . . ?
C42 C41 C43 106.70(15) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C43 H431 109.5 . . ?
H432 C43 H431 109.5 . . ?
H433 C43 H431 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N3 C11 C12 -75.05(19) . . . . ?
C31 N3 C11 C12 161.16(15) . . . . ?
Cu1 N3 C11 C12 35.31(17) . . . . ?
C16 N1 C12 C13 -2.8(3) . . . . ?
Cu1 N1 C12 C13 -150.86(15) . . . . ?
C16 N1 C12 C11 174.85(16) . . . . ?
Cu1 N1 C12 C11 26.77(19) . . . . ?
N3 C11 C12 N1 -44.2(2) . . . . ?
N3 C11 C12 C13 133.40(18) . . . . ?
N1 C12 C13 C14 0.4(3) . . . . ?
C11 C12 C13 C14 -177.14(18) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C12 N1 C16 C15 3.3(3) . . . . ?
Cu1 N1 C16 C15 148.23(14) . . . . ?
C12 N1 C16 C17 -174.00(15) . . . . ?
Cu1 N1 C16 C17 -29.1(2) . . . . ?
C14 C15 C16 N1 -1.5(3) . . . . ?
C14 C15 C16 C17 175.76(17) . . . . ?
C27 N4 C17 C16 -77.93(18) . . . . ?
C41 N4 C17 C16 156.27(15) . . . . ?
N1 C16 C17 N4 114.78(18) . . . . ?
C15 C16 C17 N4 -62.6(2) . . . . ?
C11 N3 C21 C22 75.3(2) . . . . ?
C31 N3 C21 C22 -160.78(15) . . . . ?
Cu1 N3 C21 C22 -35.49(18) . . . . ?
C26 N2 C22 C23 3.3(3) . . . . ?
Cu1 N2 C22 C23 155.07(15) . . . . ?
C26 N2 C22 C21 -176.63(16) . . . . ?
Cu1 N2 C22 C21 -24.91(19) . . . . ?
N3 C21 C22 N2 43.5(2) . . . . ?
N3 C21 C22 C23 -136.46(19) . . . . ?
N2 C22 C23 C24 -0.5(3) . . . . ?
C21 C22 C23 C24 179.49(18) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C22 N2 C26 C25 -4.3(3) . . . . ?
Cu1 N2 C26 C25 -152.42(14) . . . . ?
C22 N2 C26 C27 174.65(16) . . . . ?
Cu1 N2 C26 C27 26.6(2) . . . . ?
C24 C25 C26 N2 2.5(3) . . . . ?
C24 C25 C26 C27 -176.49(18) . . . . ?
C17 N4 C27 C26 77.18(19) . . . . ?
C41 N4 C27 C26 -156.38(16) . . . . ?
N2 C26 C27 N4 -109.91(18) . . . . ?
C25 C26 C27 N4 69.1(2) . . . . ?
C21 N3 C31 C32 -61.5(2) . . . . ?
C11 N3 C31 C32 61.1(2) . . . . ?
Cu1 N3 C31 C32 -179.65(12) . . . . ?
C21 N3 C31 C33 176.15(16) . . . . ?
C11 N3 C31 C33 -61.26(19) . . . . ?
Cu1 N3 C31 C33 57.96(17) . . . . ?
C21 N3 C31 C34 59.8(2) . . . . ?
C11 N3 C31 C34 -177.58(15) . . . . ?
Cu1 N3 C31 C34 -58.36(17) . . . . ?
C17 N4 C41 C44 65.8(2) . . . . ?
C27 N4 C41 C44 -58.6(2) . . . . ?
C17 N4 C41 C42 -55.8(2) . . . . ?
C27 N4 C41 C42 179.87(15) . . . . ?
C17 N4 C41 C43 -171.82(15) . . . . ?
C27 N4 C41 C43 63.82(19) . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.070


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I 2/a'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_jk069
_database_code_depnum_ccdc_archive 'CCDC 1513670'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"Iodo-(diethyl 3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)dipropionate)-copper"
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H32 Cu I N4 O4'
_chemical_formula_sum            'C24 H32 Cu I N4 O4'
_exptl_crystal_recrystallization_method 'vapour diffusion, THF-haxane'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         630.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   9.8894(3)
_cell_length_b                   11.0273(3)
_cell_length_c                   12.5448(3)
_cell_angle_alpha                76.939(2)
_cell_angle_beta                 71.011(2)
_cell_angle_gamma                82.147(2)
_cell_volume                     1257.18(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.7930
_cell_measurement_theta_max      28.9960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.134
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16037
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         25.799
_diffrn_reflns_theta_full        25.242
_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             4819
_reflns_number_gt                4540
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.4409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4819
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.46456(2) 0.22935(2) 0.59273(2) 0.01104(7) Uani 1 1 d . . . . .
I1 I 0.59542(2) 0.13972(2) 0.73325(2) 0.01404(5) Uani 1 1 d . . . . .
N1 N 0.28773(17) 0.15750(15) 0.57388(14) 0.0102(3) Uani 1 1 d . . . . .
N2 N 0.36613(17) 0.39782(15) 0.52994(14) 0.0103(3) Uani 1 1 d . . . . .
N3 N 0.55200(17) 0.22553(15) 0.40618(14) 0.0101(3) Uani 1 1 d . . . . .
N4 N 0.08510(17) 0.32573(15) 0.76681(14) 0.0114(3) Uani 1 1 d . . . . .
O31 O 1.00157(14) 0.09730(13) 0.13633(12) 0.0141(3) Uani 1 1 d . . . . .
O32 O 0.99595(15) 0.23697(14) 0.24408(13) 0.0193(3) Uani 1 1 d . . . . .
O41 O -0.31153(15) 0.58481(14) 0.94081(12) 0.0177(3) Uani 1 1 d . . . . .
O42 O -0.21767(16) 0.44940(14) 1.06655(12) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.4608(2) 0.14197(18) 0.38659(17) 0.0124(4) Uani 1 1 d . . . . .
H111 H 0.5025 0.0551 0.3995 0.015 Uiso 1 1 calc R U . . .
H112 H 0.4612 0.1650 0.3055 0.015 Uiso 1 1 calc R U . . .
C12 C 0.3071(2) 0.14798(17) 0.46420(17) 0.0112(4) Uani 1 1 d . . . . .
C13 C 0.1925(2) 0.14292(19) 0.42476(18) 0.0146(4) Uani 1 1 d . . . . .
H13 H 0.2082 0.1393 0.3467 0.018 Uiso 1 1 calc R U . . .
C14 C 0.0542(2) 0.14317(19) 0.50144(19) 0.0167(4) Uani 1 1 d . . . . .
H14 H -0.0256 0.1362 0.4772 0.020 Uiso 1 1 calc R U . . .
C15 C 0.0347(2) 0.15374(18) 0.61363(18) 0.0143(4) Uani 1 1 d . . . . .
H15 H -0.0586 0.1533 0.6677 0.017 Uiso 1 1 calc R U . . .
C16 C 0.1540(2) 0.16503(17) 0.64604(17) 0.0108(4) Uani 1 1 d . . . . .
C17 C 0.1342(2) 0.19298(18) 0.76364(17) 0.0125(4) Uani 1 1 d . . . . .
H171 H 0.0628 0.1388 0.8228 0.015 Uiso 1 1 calc R U . . .
H172 H 0.2262 0.1743 0.7815 0.015 Uiso 1 1 calc R U . . .
C21 C 0.5321(2) 0.35649(18) 0.34883(16) 0.0123(4) Uani 1 1 d . . . . .
H212 H 0.5279 0.3580 0.2708 0.015 Uiso 1 1 calc R U . . .
H211 H 0.6159 0.4016 0.3406 0.015 Uiso 1 1 calc R U . . .
C22 C 0.3975(2) 0.42320(18) 0.41406(17) 0.0110(4) Uani 1 1 d . . . . .
C23 C 0.3112(2) 0.50448(19) 0.35847(17) 0.0154(4) Uani 1 1 d . . . . .
H23 H 0.3361 0.5206 0.2770 0.018 Uiso 1 1 calc R U . . .
C24 C 0.1876(2) 0.5624(2) 0.42302(18) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.1280 0.6200 0.3865 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1532(2) 0.53407(19) 0.54154(18) 0.0152(4) Uani 1 1 d . . . . .
H25 H 0.0687 0.5713 0.5878 0.018 Uiso 1 1 calc R U . . .
C26 C 0.2440(2) 0.45029(18) 0.59243(17) 0.0110(4) Uani 1 1 d . . . . .
C27 C 0.2042(2) 0.40911(18) 0.72154(16) 0.0122(4) Uani 1 1 d . . . . .
H272 H 0.2889 0.3651 0.7424 0.015 Uiso 1 1 calc R U . . .
H271 H 0.1761 0.4836 0.7576 0.015 Uiso 1 1 calc R U . . .
C31 C 0.7048(2) 0.18110(19) 0.37362(17) 0.0127(4) Uani 1 1 d . . . . .
H311 H 0.7153 0.0986 0.4227 0.015 Uiso 1 1 calc R U . . .
H312 H 0.7594 0.2393 0.3907 0.015 Uiso 1 1 calc R U . . .
C32 C 0.7734(2) 0.16872(19) 0.24705(17) 0.0126(4) Uani 1 1 d . . . . .
H321 H 0.7490 0.0891 0.2363 0.015 Uiso 1 1 calc R U . . .
H322 H 0.7340 0.2377 0.1975 0.015 Uiso 1 1 calc R U . . .
C33 C 0.9342(2) 0.17223(18) 0.21155(17) 0.0129(4) Uani 1 1 d . . . . .
C34 C 1.1572(2) 0.1022(2) 0.09122(19) 0.0177(4) Uani 1 1 d . . . . .
H341 H 1.1987 0.0925 0.1549 0.021 Uiso 1 1 calc R U . . .
H342 H 1.1829 0.1832 0.0391 0.021 Uiso 1 1 calc R U . . .
C35 C 1.2142(2) -0.0036(2) 0.02652(18) 0.0183(4) Uani 1 1 d . . . . .
H352 H 1.2021 -0.0834 0.0810 0.028 Uiso 1 1 calc R U . . .
H353 H 1.3162 0.0047 -0.0154 0.028 Uiso 1 1 calc R U . . .
H351 H 1.1612 -0.0005 -0.0280 0.028 Uiso 1 1 calc R U . . .
C41 C -0.0102(2) 0.34697(19) 0.87962(16) 0.0122(4) Uani 1 1 d . . . . .
H412 H 0.0474 0.3528 0.9294 0.015 Uiso 1 1 calc R U . . .
H411 H -0.0722 0.2764 0.9175 0.015 Uiso 1 1 calc R U . . .
C42 C -0.1023(2) 0.4678(2) 0.86224(18) 0.0193(5) Uani 1 1 d . . . . .
H422 H -0.0386 0.5377 0.8291 0.023 Uiso 1 1 calc R U . . .
H421 H -0.1505 0.4636 0.8055 0.023 Uiso 1 1 calc R U . . .
C43 C -0.2139(2) 0.49633(18) 0.96897(17) 0.0138(4) Uani 1 1 d . . . . .
C44 C -0.4245(2) 0.6265(2) 1.03549(18) 0.0188(4) Uani 1 1 d . . . . .
H432 H -0.3830 0.6632 1.0820 0.023 Uiso 1 1 calc R U . . .
H431 H -0.4798 0.5555 1.0858 0.023 Uiso 1 1 calc R U . . .
C45 C -0.5200(2) 0.7231(2) 0.9833(2) 0.0223(5) Uani 1 1 d . . . . .
H452 H -0.4650 0.7946 0.9368 0.033 Uiso 1 1 calc R U . . .
H453 H -0.6006 0.7508 1.0446 0.033 Uiso 1 1 calc R U . . .
H451 H -0.5565 0.6867 0.9345 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0887(17) . ?
Cu1 N1 2.1153(16) . ?
Cu1 N3 2.2235(16) . ?
Cu1 I1 2.4711(3) . ?
N1 C16 1.342(3) . ?
N1 C12 1.353(3) . ?
N2 C26 1.344(3) . ?
N2 C22 1.354(3) . ?
N3 C31 1.476(2) . ?
N3 C21 1.479(2) . ?
N3 C11 1.482(2) . ?
N4 C41 1.472(2) . ?
N4 C27 1.477(2) . ?
N4 C17 1.483(2) . ?
O31 C33 1.345(2) . ?
O31 C34 1.461(2) . ?
O32 C33 1.209(2) . ?
O41 C43 1.348(3) . ?
O41 C44 1.454(2) . ?
O42 C43 1.207(3) . ?
C11 C12 1.517(3) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.388(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.520(3) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C21 C22 1.509(3) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.384(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.512(3) . ?
C27 H272 0.9900 . ?
C27 H271 0.9900 . ?
C31 C32 1.540(3) . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 C33 1.509(3) . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C34 C35 1.512(3) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 H352 0.9800 . ?
C35 H353 0.9800 . ?
C35 H351 0.9800 . ?
C41 C42 1.523(3) . ?
C41 H412 0.9900 . ?
C41 H411 0.9900 . ?
C42 C43 1.498(3) . ?
C42 H422 0.9900 . ?
C42 H421 0.9900 . ?
C44 C45 1.505(3) . ?
C44 H432 0.9900 . ?
C44 H431 0.9900 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
C45 H451 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.63(6) . . ?
N2 Cu1 N3 81.42(6) . . ?
N1 Cu1 N3 81.72(6) . . ?
N2 Cu1 I1 140.77(4) . . ?
N1 Cu1 I1 127.28(4) . . ?
N3 Cu1 I1 124.00(4) . . ?
C16 N1 C12 119.19(17) . . ?
C16 N1 Cu1 123.74(13) . . ?
C12 N1 Cu1 112.58(13) . . ?
C26 N2 C22 118.35(17) . . ?
C26 N2 Cu1 123.20(13) . . ?
C22 N2 Cu1 113.44(13) . . ?
C31 N3 C21 110.98(15) . . ?
C31 N3 C11 112.31(15) . . ?
C21 N3 C11 112.33(15) . . ?
C31 N3 Cu1 111.71(11) . . ?
C21 N3 Cu1 104.35(11) . . ?
C11 N3 Cu1 104.73(11) . . ?
C41 N4 C27 111.56(15) . . ?
C41 N4 C17 113.98(15) . . ?
C27 N4 C17 112.88(15) . . ?
C33 O31 C34 115.45(15) . . ?
C43 O41 C44 116.64(16) . . ?
N3 C11 C12 113.14(15) . . ?
N3 C11 H111 109.0 . . ?
C12 C11 H111 109.0 . . ?
N3 C11 H112 109.0 . . ?
C12 C11 H112 109.0 . . ?
H111 C11 H112 107.8 . . ?
N1 C12 C13 121.84(18) . . ?
N1 C12 C11 116.52(17) . . ?
C13 C12 C11 121.63(17) . . ?
C12 C13 C14 118.99(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.97(19) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.04(19) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 121.76(18) . . ?
N1 C16 C17 118.09(17) . . ?
C15 C16 C17 120.08(17) . . ?
N4 C17 C16 110.79(16) . . ?
N4 C17 H171 109.5 . . ?
C16 C17 H171 109.5 . . ?
N4 C17 H172 109.5 . . ?
C16 C17 H172 109.5 . . ?
H171 C17 H172 108.1 . . ?
N3 C21 C22 112.67(15) . . ?
N3 C21 H212 109.1 . . ?
C22 C21 H212 109.1 . . ?
N3 C21 H211 109.1 . . ?
C22 C21 H211 109.1 . . ?
H212 C21 H211 107.8 . . ?
N2 C22 C23 122.24(18) . . ?
N2 C22 C21 115.95(17) . . ?
C23 C22 C21 121.80(18) . . ?
C22 C23 C24 119.35(19) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119.34(19) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 122.12(18) . . ?
N2 C26 C27 116.94(17) . . ?
C25 C26 C27 120.85(18) . . ?
N4 C27 C26 111.97(15) . . ?
N4 C27 H272 109.2 . . ?
C26 C27 H272 109.2 . . ?
N4 C27 H271 109.2 . . ?
C26 C27 H271 109.2 . . ?
H272 C27 H271 107.9 . . ?
N3 C31 C32 115.65(16) . . ?
N3 C31 H311 108.4 . . ?
C32 C31 H311 108.4 . . ?
N3 C31 H312 108.4 . . ?
C32 C31 H312 108.4 . . ?
H311 C31 H312 107.4 . . ?
C33 C32 C31 111.02(16) . . ?
C33 C32 H321 109.4 . . ?
C31 C32 H321 109.4 . . ?
C33 C32 H322 109.4 . . ?
C31 C32 H322 109.4 . . ?
H321 C32 H322 108.0 . . ?
O32 C33 O31 123.57(18) . . ?
O32 C33 C32 124.36(18) . . ?
O31 C33 C32 112.04(16) . . ?
O31 C34 C35 107.14(16) . . ?
O31 C34 H341 110.3 . . ?
C35 C34 H341 110.3 . . ?
O31 C34 H342 110.3 . . ?
C35 C34 H342 110.3 . . ?
H341 C34 H342 108.5 . . ?
C34 C35 H352 109.5 . . ?
C34 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C34 C35 H351 109.5 . . ?
H352 C35 H351 109.5 . . ?
H353 C35 H351 109.5 . . ?
N4 C41 C42 108.82(16) . . ?
N4 C41 H412 109.9 . . ?
C42 C41 H412 109.9 . . ?
N4 C41 H411 109.9 . . ?
C42 C41 H411 109.9 . . ?
H412 C41 H411 108.3 . . ?
C43 C42 C41 114.92(17) . . ?
C43 C42 H422 108.5 . . ?
C41 C42 H422 108.5 . . ?
C43 C42 H421 108.5 . . ?
C41 C42 H421 108.5 . . ?
H422 C42 H421 107.5 . . ?
O42 C43 O41 123.88(18) . . ?
O42 C43 C42 126.23(19) . . ?
O41 C43 C42 109.89(17) . . ?
O41 C44 C45 106.88(17) . . ?
O41 C44 H432 110.3 . . ?
C45 C44 H432 110.3 . . ?
O41 C44 H431 110.3 . . ?
C45 C44 H431 110.3 . . ?
H432 C44 H431 108.6 . . ?
C44 C45 H452 109.5 . . ?
C44 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
C44 C45 H451 109.5 . . ?
H452 C45 H451 109.5 . . ?
H453 C45 H451 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N3 C11 C12 153.97(16) . . . . ?
C21 N3 C11 C12 -80.1(2) . . . . ?
Cu1 N3 C11 C12 32.55(18) . . . . ?
C16 N1 C12 C13 -1.5(3) . . . . ?
Cu1 N1 C12 C13 -158.61(15) . . . . ?
C16 N1 C12 C11 179.02(16) . . . . ?
Cu1 N1 C12 C11 21.9(2) . . . . ?
N3 C11 C12 N1 -38.9(2) . . . . ?
N3 C11 C12 C13 141.62(19) . . . . ?
N1 C12 C13 C14 -2.3(3) . . . . ?
C11 C12 C13 C14 177.12(18) . . . . ?
C12 C13 C14 C15 2.7(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C12 N1 C16 C15 5.0(3) . . . . ?
Cu1 N1 C16 C15 159.41(15) . . . . ?
C12 N1 C16 C17 -171.99(17) . . . . ?
Cu1 N1 C16 C17 -17.6(2) . . . . ?
C14 C15 C16 N1 -4.6(3) . . . . ?
C14 C15 C16 C17 172.35(18) . . . . ?
C41 N4 C17 C16 147.36(16) . . . . ?
C27 N4 C17 C16 -84.02(19) . . . . ?
N1 C16 C17 N4 101.9(2) . . . . ?
C15 C16 C17 N4 -75.2(2) . . . . ?
C31 N3 C21 C22 -154.83(16) . . . . ?
C11 N3 C21 C22 78.50(19) . . . . ?
Cu1 N3 C21 C22 -34.37(17) . . . . ?
C26 N2 C22 C23 2.5(3) . . . . ?
Cu1 N2 C22 C23 158.29(15) . . . . ?
C26 N2 C22 C21 -176.97(16) . . . . ?
Cu1 N2 C22 C21 -21.2(2) . . . . ?
N3 C21 C22 N2 39.6(2) . . . . ?
N3 C21 C22 C23 -139.90(19) . . . . ?
N2 C22 C23 C24 -0.1(3) . . . . ?
C21 C22 C23 C24 179.29(18) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C22 N2 C26 C25 -3.2(3) . . . . ?
Cu1 N2 C26 C25 -156.48(15) . . . . ?
C22 N2 C26 C27 173.51(16) . . . . ?
Cu1 N2 C26 C27 20.2(2) . . . . ?
C24 C25 C26 N2 1.5(3) . . . . ?
C24 C25 C26 C27 -175.05(18) . . . . ?
C41 N4 C27 C26 -144.30(16) . . . . ?
C17 N4 C27 C26 85.8(2) . . . . ?
N2 C26 C27 N4 -105.77(19) . . . . ?
C25 C26 C27 N4 71.0(2) . . . . ?
C21 N3 C31 C32 -67.0(2) . . . . ?
C11 N3 C31 C32 59.7(2) . . . . ?
Cu1 N3 C31 C32 177.00(13) . . . . ?
N3 C31 C32 C33 158.04(16) . . . . ?
C34 O31 C33 O32 -2.4(3) . . . . ?
C34 O31 C33 C32 175.74(16) . . . . ?
C31 C32 C33 O32 -36.9(3) . . . . ?
C31 C32 C33 O31 144.99(17) . . . . ?
C33 O31 C34 C35 170.00(17) . . . . ?
C27 N4 C41 C42 75.0(2) . . . . ?
C17 N4 C41 C42 -155.72(17) . . . . ?
N4 C41 C42 C43 175.02(17) . . . . ?
C44 O41 C43 O42 1.7(3) . . . . ?
C44 O41 C43 C42 -177.65(17) . . . . ?
C41 C42 C43 O42 16.6(3) . . . . ?
C41 C42 C43 O41 -164.04(18) . . . . ?
C43 O41 C44 C45 -179.38(17) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.077


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_gfe097
_database_code_depnum_ccdc_archive 'CCDC 1513688'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT244_gfe097              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check 
RESPONSE: The hexafluorophosphate anion probably undergone slight 
rotary disorder, which affected the terminal fluorine atoms. 
Nevertheless, refinement taking account of disordering 
did not advantage the model.   
;
# end Validation Reply

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(Acetonitrile)-(3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene)-copper hexafluorophosphate'
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H35 Cu N5 1+, F6 P 1-'
_chemical_formula_sum            'C24 H35 Cu F6 N5 P'
_exptl_crystal_recrystallization_method 'vapour diffusion, MeCN-Et2O'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         602.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.21714(18)
_cell_length_b                   11.1644(2)
_cell_length_c                   25.8510(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2660.17(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17732
_cell_measurement_theta_min      2.4390
_cell_measurement_theta_max      28.2430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.947
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27476
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         25.449
_diffrn_reflns_theta_full        25.242
_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             4918
_reflns_number_gt                4818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+1.6787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
Flack x determined using 2046 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration .
_refine_ls_number_reflns         4918
_refine_ls_number_parameters     341
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_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 0.43285(3) 0.42076(3) 0.63184(2) 0.01359(9) Uani 1 1 d . . . . .
N1 N 0.5083(2) 0.3355(2) 0.56514(9) 0.0136(5) Uani 1 1 d . . . . .
N2 N 0.6572(2) 0.4409(2) 0.64286(9) 0.0141(5) Uani 1 1 d . . . . .
N3 N 0.4997(3) 0.2224(2) 0.66398(9) 0.0134(5) Uani 1 1 d . . . . .
N4 N 0.4892(2) 0.5910(2) 0.57419(8) 0.0129(4) Uani 1 1 d . . . . .
N5 N 0.2669(3) 0.4734(2) 0.66918(9) 0.0155(5) Uani 1 1 d . . . . .
C11 C 0.5256(3) 0.1508(2) 0.61686(11) 0.0199(6) Uani 1 1 d . . . . .
H111 H 0.4380 0.1022 0.6098 0.024 Uiso 1 1 calc R U . . .
H112 H 0.6066 0.0948 0.6236 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5614(3) 0.2236(2) 0.56879(10) 0.0153(5) Uani 1 1 d . . . . .
C13 C 0.6464(3) 0.1731(3) 0.53022(11) 0.0197(6) Uani 1 1 d . . . . .
H13 H 0.6820 0.0937 0.5337 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6786(3) 0.2402(3) 0.48664(11) 0.0205(6) Uani 1 1 d . . . . .
H14 H 0.7330 0.2064 0.4591 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6302(3) 0.3573(3) 0.48390(11) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.6530 0.4058 0.4548 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5477(3) 0.4030(2) 0.52426(10) 0.0142(5) Uani 1 1 d . . . . .
C17 C 0.4988(3) 0.5329(3) 0.52292(11) 0.0196(6) Uani 1 1 d . . . . .
H172 H 0.5674 0.5790 0.5012 0.024 Uiso 1 1 calc R U . . .
H171 H 0.4023 0.5369 0.5062 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6399(3) 0.2520(3) 0.68918(12) 0.0207(6) Uani 1 1 d . . . . .
H212 H 0.6969 0.1777 0.6939 0.025 Uiso 1 1 calc R U . . .
H211 H 0.6209 0.2865 0.7238 0.025 Uiso 1 1 calc R U . . .
C22 C 0.7274(3) 0.3404(3) 0.65748(11) 0.0171(6) Uani 1 1 d . . . . .
C23 C 0.8693(3) 0.3174(3) 0.64259(12) 0.0214(6) Uani 1 1 d . . . . .
H23 H 0.9181 0.2475 0.6543 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9383(3) 0.3983(2) 0.61040(11) 0.0202(6) Uani 1 1 d . . . . .
H24 H 1.0355 0.3843 0.5998 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8657(3) 0.4998(3) 0.59362(11) 0.0182(6) Uani 1 1 d . . . . .
H25 H 0.9115 0.5556 0.5712 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7234(3) 0.5182(2) 0.61047(11) 0.0145(6) Uani 1 1 d . . . . .
C27 C 0.6359(3) 0.6247(3) 0.59248(12) 0.0176(6) Uani 1 1 d . . . . .
H271 H 0.6265 0.6824 0.6214 0.021 Uiso 1 1 calc R U . . .
H272 H 0.6885 0.6652 0.5641 0.021 Uiso 1 1 calc R U . . .
C31 C 0.3942(3) 0.1616(2) 0.70035(11) 0.0170(6) Uani 1 1 d . . . . .
C32 C 0.4452(4) 0.0353(3) 0.71652(12) 0.0245(6) Uani 1 1 d . . . . .
H322 H 0.4555 -0.0151 0.6857 0.037 Uiso 1 1 calc R U . . .
H323 H 0.3736 -0.0004 0.7399 0.037 Uiso 1 1 calc R U . . .
H321 H 0.5390 0.0413 0.7342 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2459(3) 0.1524(3) 0.67288(13) 0.0240(7) Uani 1 1 d . . . . .
H331 H 0.2522 0.0937 0.6448 0.036 Uiso 1 1 calc R U . . .
H332 H 0.2196 0.2308 0.6586 0.036 Uiso 1 1 calc R U . . .
H333 H 0.1719 0.1269 0.6978 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3731(4) 0.2372(3) 0.74882(12) 0.0218(6) Uani 1 1 d . . . . .
H341 H 0.4611 0.2338 0.7701 0.033 Uiso 1 1 calc R U . . .
H342 H 0.2908 0.2061 0.7687 0.033 Uiso 1 1 calc R U . . .
H343 H 0.3540 0.3204 0.7389 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3855(3) 0.6962(2) 0.57349(11) 0.0147(5) Uani 1 1 d . . . . .
C42 C 0.4305(4) 0.7934(3) 0.53462(11) 0.0223(6) Uani 1 1 d . . . . .
H421 H 0.4323 0.7594 0.4997 0.033 Uiso 1 1 calc R U . . .
H422 H 0.5272 0.8234 0.5435 0.033 Uiso 1 1 calc R U . . .
H423 H 0.3606 0.8596 0.5359 0.033 Uiso 1 1 calc R U . . .
C43 C 0.3788(3) 0.7520(2) 0.62774(12) 0.0188(6) Uani 1 1 d . . . . .
H431 H 0.4667 0.7992 0.6339 0.028 Uiso 1 1 calc R U . . .
H432 H 0.3719 0.6882 0.6537 0.028 Uiso 1 1 calc R U . . .
H433 H 0.2935 0.8041 0.6303 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2328(3) 0.6492(3) 0.55934(12) 0.0197(6) Uani 1 1 d . . . . .
H441 H 0.2293 0.6307 0.5223 0.030 Uiso 1 1 calc R U . . .
H442 H 0.1602 0.7105 0.5674 0.030 Uiso 1 1 calc R U . . .
H443 H 0.2122 0.5765 0.5793 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1730(3) 0.5158(3) 0.69129(11) 0.0163(6) Uani 1 1 d . . . . .
C52 C 0.0530(3) 0.5735(3) 0.71883(11) 0.0246(6) Uani 1 1 d . . . . .
H521 H 0.0674 0.5648 0.7562 0.037 Uiso 1 1 calc R U . . .
H522 H -0.0387 0.5354 0.7089 0.037 Uiso 1 1 calc R U . . .
H523 H 0.0499 0.6587 0.7098 0.037 Uiso 1 1 calc R U . . .
P1 P 0.09124(7) 0.40108(6) 0.86497(3) 0.01652(16) Uani 1 1 d D . . . .
F1 F 0.2359(3) 0.3935(3) 0.83255(10) 0.0688(9) Uani 1 1 d D . . . .
F2 F -0.0547(2) 0.4109(2) 0.89792(8) 0.0449(6) Uani 1 1 d D . . . .
F3 F 0.0896(3) 0.54155(18) 0.85813(13) 0.0667(8) Uani 1 1 d D . . . .
F4 F -0.0076(3) 0.3868(2) 0.81419(8) 0.0467(6) Uani 1 1 d D . . . .
F5 F 0.0902(3) 0.25959(17) 0.87100(12) 0.0578(8) Uani 1 1 d D . . . .
F6 F 0.1872(2) 0.4146(2) 0.91582(8) 0.0407(5) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.901(2) . ?
Cu1 N1 2.089(2) . ?
Cu1 N2 2.099(2) . ?
Cu1 N3 2.444(2) . ?
Cu1 N4 2.470(2) . ?
N1 C12 1.344(4) . ?
N1 C16 1.348(4) . ?
N2 C26 1.348(4) . ?
N2 C22 1.349(4) . ?
N3 C11 1.476(4) . ?
N3 C21 1.484(4) . ?
N3 C31 1.514(4) . ?
N4 C17 1.478(4) . ?
N4 C27 1.481(3) . ?
N4 C41 1.515(3) . ?
N5 C51 1.141(4) . ?
C11 C12 1.521(4) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.388(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.520(4) . ?
C17 H172 0.9900 . ?
C17 H171 0.9900 . ?
C21 C22 1.515(4) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.387(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(4) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C31 C34 1.523(4) . ?
C31 C32 1.544(4) . ?
C31 C33 1.544(4) . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C32 H321 0.9800 . ?
C33 H331 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
C41 C43 1.536(4) . ?
C41 C42 1.536(4) . ?
C41 C44 1.546(4) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
C51 C52 1.464(4) . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
P1 F1 1.577(2) . ?
P1 F3 1.578(2) . ?
P1 F5 1.587(2) . ?
P1 F6 1.592(2) . ?
P1 F2 1.596(2) . ?
P1 F4 1.606(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
N5 Cu1 N1 145.86(10) . . ?
N5 Cu1 N2 133.64(10) . . ?
N1 Cu1 N2 80.38(9) . . ?
N5 Cu1 N3 108.06(9) . . ?
N1 Cu1 N3 77.51(8) . . ?
N2 Cu1 N3 78.62(8) . . ?
N5 Cu1 N4 103.76(9) . . ?
N1 Cu1 N4 77.45(8) . . ?
N2 Cu1 N4 78.00(8) . . ?
N3 Cu1 N4 148.11(8) . . ?
C12 N1 C16 118.4(2) . . ?
C12 N1 Cu1 119.12(18) . . ?
C16 N1 Cu1 118.81(18) . . ?
C26 N2 C22 119.2(2) . . ?
C26 N2 Cu1 115.50(18) . . ?
C22 N2 Cu1 114.93(18) . . ?
C11 N3 C21 110.0(2) . . ?
C11 N3 C31 111.9(2) . . ?
C21 N3 C31 112.7(2) . . ?
C11 N3 Cu1 104.53(16) . . ?
C21 N3 Cu1 99.60(16) . . ?
C31 N3 Cu1 117.13(16) . . ?
C17 N4 C27 110.1(2) . . ?
C17 N4 C41 111.5(2) . . ?
C27 N4 C41 112.5(2) . . ?
C17 N4 Cu1 102.49(17) . . ?
C27 N4 Cu1 101.25(16) . . ?
C41 N4 Cu1 118.10(16) . . ?
C51 N5 Cu1 173.4(2) . . ?
N3 C11 C12 114.8(2) . . ?
N3 C11 H111 108.6 . . ?
C12 C11 H111 108.6 . . ?
N3 C11 H112 108.6 . . ?
C12 C11 H112 108.6 . . ?
H111 C11 H112 107.5 . . ?
N1 C12 C13 122.2(3) . . ?
N1 C12 C11 118.3(2) . . ?
C13 C12 C11 119.5(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 122.1(3) . . ?
N1 C16 C17 118.1(2) . . ?
C15 C16 C17 119.7(3) . . ?
N4 C17 C16 114.6(2) . . ?
N4 C17 H172 108.6 . . ?
C16 C17 H172 108.6 . . ?
N4 C17 H171 108.6 . . ?
C16 C17 H171 108.6 . . ?
H172 C17 H171 107.6 . . ?
N3 C21 C22 111.8(2) . . ?
N3 C21 H212 109.3 . . ?
C22 C21 H212 109.3 . . ?
N3 C21 H211 109.3 . . ?
C22 C21 H211 109.3 . . ?
H212 C21 H211 107.9 . . ?
N2 C22 C23 121.9(3) . . ?
N2 C22 C21 115.9(3) . . ?
C23 C22 C21 122.1(3) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N2 C26 C25 121.7(3) . . ?
N2 C26 C27 116.9(2) . . ?
C25 C26 C27 121.4(3) . . ?
N4 C27 C26 112.7(2) . . ?
N4 C27 H271 109.1 . . ?
C26 C27 H271 109.1 . . ?
N4 C27 H272 109.1 . . ?
C26 C27 H272 109.1 . . ?
H271 C27 H272 107.8 . . ?
N3 C31 C34 110.1(2) . . ?
N3 C31 C32 112.5(2) . . ?
C34 C31 C32 108.8(2) . . ?
N3 C31 C33 108.2(2) . . ?
C34 C31 C33 107.6(3) . . ?
C32 C31 C33 109.5(2) . . ?
C31 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C32 H321 109.5 . . ?
H322 C32 H321 109.5 . . ?
H323 C32 H321 109.5 . . ?
C31 C33 H331 109.5 . . ?
C31 C33 H332 109.5 . . ?
H331 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H331 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
N4 C41 C43 109.2(2) . . ?
N4 C41 C42 112.7(2) . . ?
C43 C41 C42 108.8(2) . . ?
N4 C41 C44 108.3(2) . . ?
C43 C41 C44 108.5(2) . . ?
C42 C41 C44 109.3(2) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
N5 C51 C52 178.4(3) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
F1 P1 F3 90.10(18) . . ?
F1 P1 F5 90.23(17) . . ?
F3 P1 F5 178.80(15) . . ?
F1 P1 F6 88.54(14) . . ?
F3 P1 F6 90.19(15) . . ?
F5 P1 F6 90.97(14) . . ?
F1 P1 F2 179.13(16) . . ?
F3 P1 F2 89.07(15) . . ?
F5 P1 F2 90.60(14) . . ?
F6 P1 F2 91.20(12) . . ?
F1 P1 F4 92.29(15) . . ?
F3 P1 F4 90.10(15) . . ?
F5 P1 F4 88.73(13) . . ?
F6 P1 F4 179.13(13) . . ?
F2 P1 F4 87.99(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
C21 N3 C11 C12 -83.8(3) . . . . ?
C31 N3 C11 C12 150.1(2) . . . . ?
Cu1 N3 C11 C12 22.4(3) . . . . ?
C16 N1 C12 C13 -4.7(4) . . . . ?
Cu1 N1 C12 C13 -163.0(2) . . . . ?
C16 N1 C12 C11 175.6(2) . . . . ?
Cu1 N1 C12 C11 17.3(3) . . . . ?
N3 C11 C12 N1 -28.3(4) . . . . ?
N3 C11 C12 C13 152.0(3) . . . . ?
N1 C12 C13 C14 0.4(4) . . . . ?
C11 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 C15 2.7(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C12 N1 C16 C15 5.8(4) . . . . ?
Cu1 N1 C16 C15 164.2(2) . . . . ?
C12 N1 C16 C17 -174.4(2) . . . . ?
Cu1 N1 C16 C17 -16.0(3) . . . . ?
C14 C15 C16 N1 -2.7(4) . . . . ?
C14 C15 C16 C17 177.5(3) . . . . ?
C27 N4 C17 C16 77.9(3) . . . . ?
C41 N4 C17 C16 -156.4(2) . . . . ?
Cu1 N4 C17 C16 -29.1(3) . . . . ?
N1 C16 C17 N4 33.3(4) . . . . ?
C15 C16 C17 N4 -146.9(3) . . . . ?
C11 N3 C21 C22 69.4(3) . . . . ?
C31 N3 C21 C22 -164.9(2) . . . . ?
Cu1 N3 C21 C22 -40.0(2) . . . . ?
C26 N2 C22 C23 3.8(4) . . . . ?
Cu1 N2 C22 C23 147.4(2) . . . . ?
C26 N2 C22 C21 -173.7(2) . . . . ?
Cu1 N2 C22 C21 -30.1(3) . . . . ?
N3 C21 C22 N2 51.7(3) . . . . ?
N3 C21 C22 C23 -125.8(3) . . . . ?
N2 C22 C23 C24 -2.2(4) . . . . ?
C21 C22 C23 C24 175.1(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C22 N2 C26 C25 -3.2(4) . . . . ?
Cu1 N2 C26 C25 -146.5(2) . . . . ?
C22 N2 C26 C27 175.9(2) . . . . ?
Cu1 N2 C26 C27 32.5(3) . . . . ?
C24 C25 C26 N2 0.9(4) . . . . ?
C24 C25 C26 C27 -178.1(3) . . . . ?
C17 N4 C27 C26 -74.4(3) . . . . ?
C41 N4 C27 C26 160.6(2) . . . . ?
Cu1 N4 C27 C26 33.5(3) . . . . ?
N2 C26 C27 N4 -47.8(3) . . . . ?
C25 C26 C27 N4 131.2(3) . . . . ?
C11 N3 C31 C34 178.9(2) . . . . ?
C21 N3 C31 C34 54.2(3) . . . . ?
Cu1 N3 C31 C34 -60.5(3) . . . . ?
C11 N3 C31 C32 57.3(3) . . . . ?
C21 N3 C31 C32 -67.3(3) . . . . ?
Cu1 N3 C31 C32 177.97(18) . . . . ?
C11 N3 C31 C33 -63.8(3) . . . . ?
C21 N3 C31 C33 171.6(2) . . . . ?
Cu1 N3 C31 C33 56.9(3) . . . . ?
C17 N4 C41 C43 179.4(2) . . . . ?
C27 N4 C41 C43 -56.3(3) . . . . ?
Cu1 N4 C41 C43 61.1(3) . . . . ?
C17 N4 C41 C42 -59.6(3) . . . . ?
C27 N4 C41 C42 64.7(3) . . . . ?
Cu1 N4 C41 C42 -177.91(18) . . . . ?
C17 N4 C41 C44 61.4(3) . . . . ?
C27 N4 C41 C44 -174.3(2) . . . . ?
Cu1 N4 C41 C44 -56.9(2) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_jk091
_database_code_depnum_ccdc_archive 'CCDC 1513690'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT910_jk091               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          14 Note  
RESPONSE: The reflections fell into a missing cusp of data 
due to a beamstop. Data completeness is 99.8% (to theta 26.05 deg), 
which is enough for a good refinement of the structure.
;
# end Validation Reply

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"(3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)bis(propan-1-ol))-copper hexafluorophosphate"
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H31 Cu N5 O2 1+, F6 P 1-'
_chemical_formula_sum            'C22 H31 Cu F6 N5 O2 P'
_exptl_crystal_recrystallization_method 
'inverse vapour diffusion, ethanol-benzene'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         606.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.8422(5)
_cell_length_b                   22.3058(5)
_cell_length_c                   11.2544(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.493(3)
_cell_angle_gamma                90
_cell_volume                     5216.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    19555
_cell_measurement_theta_min      3.2850
_cell_measurement_theta_max      28.5070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.972
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60210
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_full        25.242
_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             10274
_reflns_number_gt                9063
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+4.7054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10274
_refine_ls_number_parameters     976
_refine_ls_number_restraints     1901
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.030
_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
Cu1A Cu 0.27625(2) 0.38460(2) 0.82260(2) 0.01793(7) Uani 1 1 d . . . . .
N1A N 0.19733(8) 0.40970(7) 0.70938(15) 0.0173(3) Uani 1 1 d . . . . .
N2A N 0.21118(8) 0.31988(7) 0.87605(15) 0.0187(3) Uani 1 1 d . . . . .
N3A N 0.21492(8) 0.44160(8) 0.95051(15) 0.0185(4) Uani 1 1 d . . . . .
N4A N 0.27671(8) 0.31104(7) 0.66750(15) 0.0192(4) Uani 1 1 d . . . . .
N5A N 0.36335(8) 0.40071(8) 0.86905(16) 0.0208(4) Uani 1 1 d . . . . .
C11A C 0.16244(10) 0.47002(9) 0.87458(19) 0.0224(4) Uani 1 1 d . . . . .
H111 H 0.1741 0.5123 0.8602 0.027 Uiso 1 1 calc R U . . .
H112 H 0.1228 0.4700 0.9178 0.027 Uiso 1 1 calc R U . . .
C12A C 0.14844(10) 0.43880(8) 0.75515(18) 0.0180(4) Uani 1 1 d . . . . .
C13A C 0.08748(10) 0.44157(9) 0.6966(2) 0.0232(4) Uani 1 1 d . . . . .
H131 H 0.0538 0.4625 0.7307 0.028 Uiso 1 1 calc R U . . .
C14A C 0.07666(11) 0.41315(10) 0.5872(2) 0.0269(5) Uani 1 1 d . . . . .
H141 H 0.0359 0.4160 0.5435 0.032 Uiso 1 1 calc R U . . .
C15A C 0.12628(11) 0.38040(9) 0.54220(19) 0.0234(4) Uani 1 1 d . . . . .
H151 H 0.1195 0.3595 0.4687 0.028 Uiso 1 1 calc R U . . .
C16A C 0.18579(10) 0.37881(8) 0.60656(18) 0.0184(4) Uani 1 1 d . . . . .
C17A C 0.24144(10) 0.34233(10) 0.56723(18) 0.0218(4) Uani 1 1 d . . . . .
H172 H 0.2249 0.3125 0.5074 0.026 Uiso 1 1 calc R U . . .
H171 H 0.2714 0.3692 0.5287 0.026 Uiso 1 1 calc R U . . .
C21A C 0.19094(11) 0.39358(10) 1.02550(19) 0.0233(4) Uani 1 1 d . . . . .
H212 H 0.1547 0.4090 1.0684 0.028 Uiso 1 1 calc R U . . .
H211 H 0.2256 0.3811 1.0855 0.028 Uiso 1 1 calc R U . . .
C22A C 0.16867(10) 0.34005(9) 0.95122(18) 0.0204(4) Uani 1 1 d . . . . .
C23A C 0.10796(11) 0.31509(10) 0.9550(2) 0.0263(5) Uani 1 1 d . . . . .
H231 H 0.0791 0.3296 1.0095 0.032 Uiso 1 1 calc R U . . .
C24A C 0.09023(11) 0.26856(11) 0.8779(2) 0.0299(5) Uani 1 1 d . . . . .
H241 H 0.0492 0.2502 0.8799 0.036 Uiso 1 1 calc R U . . .
C25A C 0.13285(11) 0.24902(10) 0.7977(2) 0.0260(5) Uani 1 1 d . . . . .
H251 H 0.1212 0.2175 0.7434 0.031 Uiso 1 1 calc R U . . .
C26A C 0.19316(10) 0.27624(9) 0.79802(18) 0.0206(4) Uani 1 1 d . . . . .
C27A C 0.24167(11) 0.25881(9) 0.71058(19) 0.0231(4) Uani 1 1 d . . . . .
H271 H 0.2730 0.2303 0.7496 0.028 Uiso 1 1 calc R U . . .
H272 H 0.2190 0.2382 0.6416 0.028 Uiso 1 1 calc R U . . .
C31A C 0.25185(10) 0.48551(9) 1.02725(18) 0.0213(4) Uani 1 1 d D . . . .
H311 H 0.2853 0.4639 1.0779 0.026 Uiso 1 1 calc R U . . .
H312 H 0.2224 0.5049 1.0806 0.026 Uiso 1 1 calc R U . . .
C32A C 0.28399(10) 0.53381(9) 0.95715(19) 0.0213(4) Uani 1 1 d D . . . .
H321 H 0.2520 0.5651 0.9321 0.026 Uiso 1 1 calc R U . . .
H322 H 0.2999 0.5159 0.8845 0.026 Uiso 1 1 calc R U . . .
C33A C 0.33995(11) 0.56231(11) 1.0318(2) 0.0289(5) Uani 1 1 d D . . . .
H332 H 0.3253 0.5750 1.1094 0.035 Uiso 1 1 calc R U . . .
H331 H 0.3745 0.5322 1.0475 0.035 Uiso 1 1 calc R U . . .
O31A O 0.36526(8) 0.61312(8) 0.97310(16) 0.0353(4) Uani 1 1 d D . . . .
H31A H 0.3838 0.6015 0.9136 0.053 Uiso 1 1 calc R U . . .
C41A C 0.34335(10) 0.29624(10) 0.64234(19) 0.0232(4) Uani 1 1 d D . . . .
H411 H 0.3655 0.2788 0.7154 0.028 Uiso 1 1 calc R U . . .
H412 H 0.3658 0.3340 0.6251 0.028 Uiso 1 1 calc R U . . .
C42A C 0.35069(11) 0.25289(11) 0.5394(2) 0.0293(5) Uani 1 1 d D U . . .
H422 H 0.3241 0.2168 0.5499 0.035 Uiso 0.473(3) 1 calc R U P A 1
H421 H 0.3352 0.2722 0.4634 0.035 Uiso 0.473(3) 1 calc R U P A 1
H423 H 0.3257 0.2680 0.4672 0.035 Uiso 0.280(3) 1 calc R U P A 2
H424 H 0.3328 0.2134 0.5594 0.035 Uiso 0.280(3) 1 calc R U P A 2
H426 H 0.3376 0.2126 0.5652 0.035 Uiso 0.248(3) 1 calc R U P A 3
H425 H 0.3198 0.2651 0.4724 0.035 Uiso 0.248(3) 1 calc R U P A 3
C43A C 0.4205(3) 0.2348(4) 0.5346(10) 0.0320(19) Uani 0.473(3) 1 d D U P A 1
H431 H 0.4328 0.2085 0.6035 0.038 Uiso 0.473(3) 1 calc R U P A 1
H432 H 0.4247 0.2111 0.4612 0.038 Uiso 0.473(3) 1 calc R U P A 1
O41A O 0.46471(17) 0.28419(19) 0.5360(4) 0.0363(10) Uani 0.473(3) 1 d D U P A 1
H41A H 0.4551 0.3065 0.4772 0.054 Uiso 0.473(3) 1 calc R U P A 1
C44A C 0.4212(5) 0.2453(13) 0.5131(14) 0.029(3) Uani 0.280(3) 1 d D U P A 2
H441 H 0.4249 0.2192 0.4429 0.034 Uiso 0.280(3) 1 calc R U P A 2
H442 H 0.4410 0.2846 0.4977 0.034 Uiso 0.280(3) 1 calc R U P A 2
O42A O 0.4517(4) 0.2182(4) 0.6185(7) 0.0415(18) Uani 0.280(3) 1 d D U P A 2
H42A H 0.4336 0.1855 0.6315 0.062 Uiso 0.280(3) 1 calc R U P A 2
C45A C 0.4159(5) 0.2473(13) 0.4924(12) 0.030(3) Uani 0.248(3) 1 d D U P A 3
H451 H 0.4153 0.2120 0.4391 0.035 Uiso 0.248(3) 1 calc R U P A 3
H452 H 0.4230 0.2831 0.4431 0.035 Uiso 0.248(3) 1 calc R U P A 3
O43A O 0.4698(4) 0.2414(4) 0.5784(8) 0.0359(18) Uani 0.248(3) 1 d D U P A 3
H43A H 0.5039 0.2400 0.5433 0.054 Uiso 0.248(3) 1 calc R U P A 3
C51A C 0.41530(11) 0.40880(11) 0.9038(2) 0.0314(5) Uani 1 1 d . . . . .
C52A C 0.48266(16) 0.4182(2) 0.9465(4) 0.0810(13) Uani 1 1 d . . . . .
H522 H 0.5076 0.3821 0.9317 0.122 Uiso 1 1 calc R U . . .
H523 H 0.4855 0.4266 1.0323 0.122 Uiso 1 1 calc R U . . .
H521 H 0.5001 0.4522 0.9043 0.122 Uiso 1 1 calc R U . . .
Cu1B Cu 0.71693(2) 0.36459(2) 0.64661(2) 0.01836(7) Uani 1 1 d . . . . .
N1B N 0.78999(9) 0.40181(7) 0.75973(15) 0.0193(4) Uani 1 1 d . . . . .
N2B N 0.79468(8) 0.31771(7) 0.58619(15) 0.0185(3) Uani 1 1 d . . . . .
N3B N 0.76184(8) 0.43619(7) 0.51998(14) 0.0164(3) Uani 1 1 d . . . . .
N4B N 0.73478(10) 0.28819(8) 0.79715(17) 0.0270(4) Uani 1 1 d . . . . .
N5B N 0.62753(9) 0.37896(8) 0.63268(17) 0.0251(4) Uani 1 1 d . . . . .
C11B C 0.79624(10) 0.47735(9) 0.60612(18) 0.0205(4) Uani 1 1 d . . . . .
H113 H 0.7657 0.5080 0.6310 0.025 Uiso 1 1 calc R U . . .
H114 H 0.8306 0.4983 0.5663 0.025 Uiso 1 1 calc R U . . .
C12B C 0.82594(10) 0.44555(9) 0.71540(18) 0.0197(4) Uani 1 1 d . . . . .
C13B C 0.88620(11) 0.46063(10) 0.7679(2) 0.0264(5) Uani 1 1 d . . . . .
H132 H 0.9109 0.4914 0.7352 0.032 Uiso 1 1 calc R U . . .
C14B C 0.90976(12) 0.42966(11) 0.8697(2) 0.0340(6) Uani 1 1 d . . . . .
H142 H 0.9498 0.4406 0.9101 0.041 Uiso 1 1 calc R U . . .
C15B C 0.87409(14) 0.38285(10) 0.9111(2) 0.0346(6) Uani 1 1 d . . . . .
H152 H 0.8902 0.3601 0.9783 0.041 Uiso 1 1 calc R U . . .
C16B C 0.81425(12) 0.36945(9) 0.85315(19) 0.0267(5) Uani 1 1 d . . . . .
C17B C 0.77340(14) 0.31831(10) 0.8937(2) 0.0367(6) Uani 1 1 d . . . . .
H174 H 0.8020 0.2884 0.9357 0.044 Uiso 1 1 calc R U . . .
H173 H 0.7442 0.3340 0.9516 0.044 Uiso 1 1 calc R U . . .
C21B C 0.80656(10) 0.40168(9) 0.45127(18) 0.0207(4) Uani 1 1 d . . . . .
H214 H 0.8418 0.4283 0.4293 0.025 Uiso 1 1 calc R U . . .
H213 H 0.7834 0.3871 0.3767 0.025 Uiso 1 1 calc R U . . .
C22B C 0.83502(10) 0.34869(9) 0.52104(18) 0.0199(4) Uani 1 1 d . . . . .
C23B C 0.89949(11) 0.33306(11) 0.5190(2) 0.0312(5) Uani 1 1 d . . . . .
H232 H 0.9271 0.3548 0.4713 0.037 Uiso 1 1 calc R U . . .
C24B C 0.92286(12) 0.28476(12) 0.5888(2) 0.0380(6) Uani 1 1 d . . . . .
H242 H 0.9664 0.2724 0.5871 0.046 Uiso 1 1 calc R U . . .
C25B C 0.88230(12) 0.25520(11) 0.6598(2) 0.0338(6) Uani 1 1 d . . . . .
H252 H 0.8978 0.2232 0.7099 0.041 Uiso 1 1 calc R U . . .
C26B C 0.81855(11) 0.27278(9) 0.65698(19) 0.0243(5) Uani 1 1 d . . . . .
C27B C 0.77145(12) 0.24395(9) 0.7349(2) 0.0295(5) Uani 1 1 d . . . . .
H273 H 0.7413 0.2184 0.6850 0.035 Uiso 1 1 calc R U . . .
H274 H 0.7953 0.2178 0.7942 0.035 Uiso 1 1 calc R U . . .
C31B C 0.71450(10) 0.47018(9) 0.44164(19) 0.0220(4) Uani 1 1 d D . . . .
H313 H 0.7379 0.4980 0.3919 0.026 Uiso 1 1 calc R U . . .
H314 H 0.6877 0.4946 0.4919 0.026 Uiso 1 1 calc R U . . .
C32B C 0.67063(10) 0.43071(10) 0.36034(19) 0.0250(5) Uani 1 1 d D . . . .
H323 H 0.6938 0.4172 0.2916 0.030 Uiso 1 1 calc R U . . .
H324 H 0.6578 0.3948 0.4045 0.030 Uiso 1 1 calc R U . . .
C33B C 0.61124(11) 0.46617(13) 0.3166(2) 0.0371(6) Uani 1 1 d D . . . .
H334 H 0.5837 0.4720 0.3834 0.044 Uiso 1 1 calc R U . . .
H333 H 0.6245 0.5062 0.2898 0.044 Uiso 1 1 calc R U . . .
O31B O 0.57466(8) 0.43661(12) 0.22015(16) 0.0525(6) Uani 1 1 d D . . . .
H31B H 0.5401 0.4236 0.2441 0.079 Uiso 1 1 calc R U . . .
C41B C 0.67714(15) 0.26162(12) 0.8478(3) 0.0494(7) Uani 1 1 d D U . . .
H413 H 0.6558 0.2929 0.8930 0.059 Uiso 0.346(3) 1 calc R U P B 1
H414 H 0.6914 0.2294 0.9045 0.059 Uiso 0.346(3) 1 calc R U P B 1
H415 H 0.6568 0.2940 0.8920 0.059 Uiso 0.314(3) 1 calc R U P B 2
H416 H 0.6931 0.2315 0.9076 0.059 Uiso 0.314(3) 1 calc R U P B 2
H417 H 0.6562 0.2922 0.8954 0.059 Uiso 0.208(3) 1 calc R U P B 3
H418 H 0.6906 0.2279 0.9013 0.059 Uiso 0.208(3) 1 calc R U P B 3
H419 H 0.6517 0.2944 0.8802 0.059 Uiso 0.132(3) 1 calc R U P B 4
H410 H 0.6919 0.2353 0.9153 0.059 Uiso 0.132(3) 1 calc R U P B 4
C42B C 0.6285(6) 0.2357(14) 0.7533(14) 0.048(2) Uani 0.346(3) 1 d D U P B 1
H427 H 0.6457 0.1970 0.7268 0.058 Uiso 0.346(3) 1 calc R U P B 1
H428 H 0.6264 0.2631 0.6838 0.058 Uiso 0.346(3) 1 calc R U P B 1
C43B C 0.5582(4) 0.2246(4) 0.7867(11) 0.0412(13) Uani 0.346(3) 1 d D U P B 1
H433 H 0.5375 0.1933 0.7345 0.049 Uiso 0.346(3) 1 calc R U P B 1
H434 H 0.5584 0.2109 0.8704 0.049 Uiso 0.346(3) 1 calc R U P B 1
O41B O 0.5219(3) 0.2820(3) 0.7711(5) 0.0372(13) Uani 0.346(3) 1 d D U P B 1
H41B H 0.5219 0.2933 0.6999 0.056 Uiso 0.346(3) 1 calc R U P B 1
C44B C 0.6243(5) 0.2320(11) 0.7695(13) 0.048(2) Uani 0.314(3) 1 d D U P B 2
H443 H 0.6357 0.1906 0.7474 0.057 Uiso 0.314(3) 1 calc R U P B 2
H444 H 0.6123 0.2556 0.6966 0.057 Uiso 0.314(3) 1 calc R U P B 2
C45B C 0.5718(4) 0.2334(3) 0.8578(9) 0.0412(13) Uani 0.314(3) 1 d D U P B 2
H453 H 0.5319 0.2170 0.8167 0.049 Uiso 0.314(3) 1 calc R U P B 2
H454 H 0.5849 0.2057 0.9241 0.049 Uiso 0.314(3) 1 calc R U P B 2
O42B O 0.5560(3) 0.2917(3) 0.9102(8) 0.068(2) Uani 0.314(3) 1 d D U P B 2
H42B H 0.5605 0.2893 0.9849 0.102 Uiso 0.314(3) 1 calc R U P B 2
C46B C 0.6295(9) 0.239(2) 0.748(2) 0.049(2) Uani 0.208(3) 1 d D U P B 3
H461 H 0.6407 0.1969 0.7321 0.059 Uiso 0.208(3) 1 calc R U P B 3
H462 H 0.6376 0.2621 0.6752 0.059 Uiso 0.208(3) 1 calc R U P B 3
C47B C 0.5551(7) 0.2412(6) 0.7603(19) 0.053(2) Uani 0.208(3) 1 d D U P B 3
H471 H 0.5468 0.2690 0.8260 0.063 Uiso 0.208(3) 1 calc R U P B 3
H472 H 0.5337 0.2580 0.6860 0.063 Uiso 0.208(3) 1 calc R U P B 3
O43B O 0.5260(4) 0.1841(3) 0.7833(8) 0.0316(19) Uani 0.208(3) 1 d D U P B 3
H43B H 0.4868 0.1891 0.7935 0.047 Uiso 0.208(3) 1 calc R U P B 3
C48B C 0.6329(10) 0.2253(17) 0.760(2) 0.049(2) Uani 0.132(3) 1 d D U P B 4
H481 H 0.6554 0.1888 0.7349 0.058 Uiso 0.132(3) 1 calc R U P B 4
H482 H 0.6205 0.2496 0.6881 0.058 Uiso 0.132(3) 1 calc R U P B 4
C49B C 0.5719(9) 0.2076(9) 0.824(3) 0.048(2) Uani 0.132(3) 1 d D U P B 4
H491 H 0.5536 0.1701 0.7890 0.058 Uiso 0.132(3) 1 calc R U P B 4
H492 H 0.5842 0.2004 0.9095 0.058 Uiso 0.132(3) 1 calc R U P B 4
O44B O 0.5245(7) 0.2540(7) 0.8121(18) 0.048(3) Uani 0.132(3) 1 d D U P B 4
H44B H 0.4877 0.2389 0.8148 0.072 Uiso 0.132(3) 1 calc R U P B 4
C51B C 0.57492(12) 0.39116(13) 0.6315(3) 0.0393(6) Uani 1 1 d . . . . .
C52B C 0.50671(16) 0.4069(3) 0.6286(4) 0.112(2) Uani 1 1 d . . . . .
H526 H 0.4902 0.4146 0.5461 0.168 Uiso 1 1 calc R U . . .
H524 H 0.5015 0.4429 0.6768 0.168 Uiso 1 1 calc R U . . .
H525 H 0.4827 0.3736 0.6609 0.168 Uiso 1 1 calc R U . . .
P11 P -0.00680(2) 0.10561(2) 0.72372(5) 0.01809(12) Uani 1 1 d D . . . .
F11 F -0.08398(6) 0.10368(6) 0.72212(12) 0.0273(3) Uani 1 1 d D . . . .
F12 F 0.07048(6) 0.10825(6) 0.72577(12) 0.0272(3) Uani 1 1 d D . . . .
F13 F -0.00533(6) 0.16209(6) 0.81289(12) 0.0298(3) Uani 1 1 d D . . . .
F14 F -0.00123(7) 0.06115(6) 0.83580(11) 0.0284(3) Uani 1 1 d D . . . .
F15 F -0.00803(6) 0.04952(6) 0.63494(11) 0.0287(3) Uani 1 1 d D . . . .
F16 F -0.01222(6) 0.15069(6) 0.61210(12) 0.0300(3) Uani 1 1 d D . . . .
P21 P 0.3731(2) 0.4100(2) 1.3076(4) 0.0255(8) Uani 0.337(3) 1 d D U P C 1
F21 F 0.2978(3) 0.3933(3) 1.2988(6) 0.0443(14) Uani 0.337(3) 1 d D U P C 1
F22 F 0.4476(3) 0.4287(3) 1.3197(6) 0.0450(14) Uani 0.337(3) 1 d D U P C 1
F23 F 0.3742(4) 0.4036(3) 1.1658(4) 0.0384(14) Uani 0.337(3) 1 d D U P C 1
F24 F 0.3528(6) 0.4791(5) 1.2921(14) 0.032(2) Uani 0.337(3) 1 d D U P C 1
F25 F 0.3718(7) 0.4133(6) 1.4490(8) 0.0301(17) Uani 0.337(3) 1 d D U P C 1
F26 F 0.3884(3) 0.3400(3) 1.3180(8) 0.0327(15) Uani 0.337(3) 1 d D U P C 1
P31 P 0.3991(4) 0.4279(3) 1.2986(7) 0.0279(12) Uani 0.275(3) 1 d D U P D 2
F31 F 0.3396(6) 0.4741(6) 1.2830(17) 0.026(2) Uani 0.275(3) 1 d D U P D 2
F32 F 0.4587(5) 0.3810(6) 1.3108(10) 0.041(2) Uani 0.275(3) 1 d D U P D 2
F33 F 0.3625(4) 0.3815(4) 1.2096(10) 0.059(2) Uani 0.275(3) 1 d D U P D 2
F34 F 0.4302(4) 0.4606(4) 1.1912(7) 0.062(2) Uani 0.275(3) 1 d D U P D 2
F35 F 0.4386(5) 0.4730(4) 1.3873(8) 0.056(2) Uani 0.275(3) 1 d D U P D 2
F36 F 0.3700(5) 0.3973(5) 1.4075(8) 0.055(2) Uani 0.275(3) 1 d D U P D 2
P41 P 0.3974(5) 0.4185(5) 1.3097(10) 0.0263(17) Uani 0.221(3) 1 d D U P E 3
F41 F 0.3288(5) 0.4503(6) 1.2854(10) 0.049(2) Uani 0.221(3) 1 d D U P E 3
F42 F 0.4658(5) 0.3850(6) 1.3394(13) 0.029(2) Uani 0.221(3) 1 d D U P E 3
F43 F 0.3615(6) 0.3571(5) 1.2813(12) 0.065(2) Uani 0.221(3) 1 d D U P E 3
F44 F 0.4140(7) 0.4270(6) 1.1754(9) 0.045(2) Uani 0.221(3) 1 d D U P E 3
F45 F 0.4329(7) 0.4798(4) 1.3443(10) 0.049(2) Uani 0.221(3) 1 d D U P E 3
F46 F 0.3842(9) 0.4161(9) 1.4472(12) 0.042(3) Uani 0.221(3) 1 d D U P E 3
P51 P 0.3953(6) 0.4069(5) 1.3101(12) 0.0291(17) Uani 0.167(3) 1 d D U P F 4
F51 F 0.3215(6) 0.3931(7) 1.2670(11) 0.047(2) Uani 0.167(3) 1 d D U P F 4
F52 F 0.4710(6) 0.4120(8) 1.3486(14) 0.048(3) Uani 0.167(3) 1 d D U P F 4
F53 F 0.4105(10) 0.4058(7) 1.1728(12) 0.039(3) Uani 0.167(3) 1 d D U P F 4
F54 F 0.3854(8) 0.4767(5) 1.3059(12) 0.045(2) Uani 0.167(3) 1 d D U P F 4
F55 F 0.3803(13) 0.4042(12) 1.4471(14) 0.0301(17) Uani 0.167(3) 1 d D U P F 4
F56 F 0.4094(8) 0.3367(6) 1.3206(18) 0.043(3) Uani 0.167(3) 1 d D U P F 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A N5A 1.8840(18) . ?
Cu1A N1A 2.0770(17) . ?
Cu1A N2A 2.1006(17) . ?
Cu1A N3A 2.3687(17) . ?
Cu1A N4A 2.3963(17) . ?
N1A C12A 1.344(3) . ?
N1A C16A 1.352(3) . ?
N2A C26A 1.345(3) . ?
N2A C22A 1.349(3) . ?
N3A C21A 1.475(3) . ?
N3A C11A 1.477(3) . ?
N3A C31A 1.481(2) . ?
N4A C17A 1.474(3) . ?
N4A C41A 1.476(3) . ?
N4A C27A 1.477(3) . ?
N5A C51A 1.136(3) . ?
C11A C12A 1.522(3) . ?
C11A H111 0.9900 . ?
C11A H112 0.9900 . ?
C12A C13A 1.386(3) . ?
C13A C14A 1.387(3) . ?
C13A H131 0.9500 . ?
C14A C15A 1.393(3) . ?
C14A H141 0.9500 . ?
C15A C16A 1.387(3) . ?
C15A H151 0.9500 . ?
C16A C17A 1.511(3) . ?
C17A H172 0.9900 . ?
C17A H171 0.9900 . ?
C21A C22A 1.510(3) . ?
C21A H212 0.9900 . ?
C21A H211 0.9900 . ?
C22A C23A 1.386(3) . ?
C23A C24A 1.385(3) . ?
C23A H231 0.9500 . ?
C24A C25A 1.385(3) . ?
C24A H241 0.9500 . ?
C25A C26A 1.396(3) . ?
C25A H251 0.9500 . ?
C26A C27A 1.516(3) . ?
C27A H271 0.9900 . ?
C27A H272 0.9900 . ?
C31A C32A 1.521(3) . ?
C31A H311 0.9900 . ?
C31A H312 0.9900 . ?
C32A C33A 1.522(3) . ?
C32A H321 0.9900 . ?
C32A H322 0.9900 . ?
C33A O31A 1.433(3) . ?
C33A H332 0.9900 . ?
C33A H331 0.9900 . ?
O31A H31A 0.8400 . ?
C41A C42A 1.526(3) . ?
C41A H411 0.9900 . ?
C41A H412 0.9900 . ?
C42A C45A 1.502(12) . ?
C42A C43A 1.514(8) . ?
C42A C44A 1.531(8) . ?
C42A H422 0.9900 . ?
C42A H421 0.9900 . ?
C42A H423 0.9900 . ?
C42A H424 0.9900 . ?
C42A H426 0.9900 . ?
C42A H425 0.9900 . ?
C43A O41A 1.436(9) . ?
C43A H431 0.9900 . ?
C43A H432 0.9900 . ?
O41A H41A 0.8400 . ?
C44A O42A 1.435(11) . ?
C44A H441 0.9900 . ?
C44A H442 0.9900 . ?
O42A H42A 0.8400 . ?
C45A O43A 1.430(10) . ?
C45A H451 0.9900 . ?
C45A H452 0.9900 . ?
O43A H43A 0.8400 . ?
C51A C52A 1.463(3) . ?
C52A H522 0.9800 . ?
C52A H523 0.9800 . ?
C52A H521 0.9800 . ?
Cu1B N5B 1.8850(19) . ?
Cu1B N1B 2.0796(17) . ?
Cu1B N2B 2.0866(17) . ?
Cu1B N3B 2.3806(16) . ?
Cu1B N4B 2.4112(18) . ?
N1B C16B 1.341(3) . ?
N1B C12B 1.349(3) . ?
N2B C22B 1.349(3) . ?
N2B C26B 1.351(3) . ?
N3B C21B 1.474(3) . ?
N3B C11B 1.479(2) . ?
N3B C31B 1.480(3) . ?
N4B C27B 1.460(3) . ?
N4B C17B 1.464(3) . ?
N4B C41B 1.492(3) . ?
N5B C51B 1.129(3) . ?
C11B C12B 1.510(3) . ?
C11B H113 0.9900 . ?
C11B H114 0.9900 . ?
C12B C13B 1.387(3) . ?
C13B C14B 1.394(3) . ?
C13B H132 0.9500 . ?
C14B C15B 1.384(4) . ?
C14B H142 0.9500 . ?
C15B C16B 1.394(3) . ?
C15B H152 0.9500 . ?
C16B C17B 1.515(3) . ?
C17B H174 0.9900 . ?
C17B H173 0.9900 . ?
C21B C22B 1.514(3) . ?
C21B H214 0.9900 . ?
C21B H213 0.9900 . ?
C22B C23B 1.390(3) . ?
C23B C24B 1.398(4) . ?
C23B H232 0.9500 . ?
C24B C25B 1.376(4) . ?
C24B H242 0.9500 . ?
C25B C26B 1.383(3) . ?
C25B H252 0.9500 . ?
C26B C27B 1.511(3) . ?
C27B H273 0.9900 . ?
C27B H274 0.9900 . ?
C31B C32B 1.522(3) . ?
C31B H313 0.9900 . ?
C31B H314 0.9900 . ?
C32B C33B 1.518(3) . ?
C32B H323 0.9900 . ?
C32B H324 0.9900 . ?
C33B O31B 1.437(3) . ?
C33B H334 0.9900 . ?
C33B H333 0.9900 . ?
O31B H31B 0.8400 . ?
C41B C44B 1.508(8) . ?
C41B C42B 1.524(8) . ?
C41B C46B 1.527(14) . ?
C41B C48B 1.531(9) . ?
C41B H413 0.9900 . ?
C41B H414 0.9900 . ?
C41B H415 0.9900 . ?
C41B H416 0.9900 . ?
C41B H417 0.9900 . ?
C41B H418 0.9900 . ?
C41B H419 0.9900 . ?
C41B H410 0.9900 . ?
C42B C43B 1.562(8) . ?
C42B H427 0.9900 . ?
C42B H428 0.9900 . ?
C43B O41B 1.490(7) . ?
C43B H433 0.9900 . ?
C43B H434 0.9900 . ?
O41B H41B 0.8400 . ?
C44B C45B 1.536(11) . ?
C44B H443 0.9900 . ?
C44B H444 0.9900 . ?
C45B O42B 1.476(7) . ?
C45B H453 0.9900 . ?
C45B H454 0.9900 . ?
O42B H42B 0.8400 . ?
C46B C47B 1.567(14) . ?
C46B H461 0.9900 . ?
C46B H462 0.9900 . ?
C47B O43B 1.444(8) . ?
C47B H471 0.9900 . ?
C47B H472 0.9900 . ?
O43B H43B 0.8400 . ?
C48B C49B 1.560(15) . ?
C48B H481 0.9900 . ?
C48B H482 0.9900 . ?
C49B O44B 1.430(8) . ?
C49B H491 0.9900 . ?
C49B H492 0.9900 . ?
O44B H44B 0.8400 . ?
C51B C52B 1.462(4) . ?
C52B H526 0.9800 . ?
C52B H524 0.9800 . ?
C52B H525 0.9800 . ?
P11 F15 1.6001(13) . ?
P11 F14 1.6016(13) . ?
P11 F16 1.6062(13) . ?
P11 F11 1.6078(13) . ?
P11 F13 1.6094(13) . ?
P11 F12 1.6102(13) . ?
P21 F25 1.596(8) . ?
P21 F26 1.596(6) . ?
P21 F22 1.604(6) . ?
P21 F23 1.605(6) . ?
P21 F24 1.605(10) . ?
P21 F21 1.609(6) . ?
P31 F36 1.565(9) . ?
P31 F33 1.593(9) . ?
P31 F34 1.593(8) . ?
P31 F35 1.600(9) . ?
P31 F31 1.611(11) . ?
P31 F32 1.621(9) . ?
P41 F43 1.580(11) . ?
P41 F44 1.588(11) . ?
P41 F45 1.589(11) . ?
P41 F46 1.593(12) . ?
P41 F41 1.602(11) . ?
P41 F42 1.619(10) . ?
P51 F54 1.569(11) . ?
P51 F56 1.596(12) . ?
P51 F55 1.597(13) . ?
P51 F53 1.602(12) . ?
P51 F51 1.606(12) . ?
P51 F52 1.607(12) . ?

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
N5A Cu1A N1A 144.92(7) . . ?
N5A Cu1A N2A 132.94(7) . . ?
N1A Cu1A N2A 82.13(6) . . ?
N5A Cu1A N3A 106.45(7) . . ?
N1A Cu1A N3A 77.83(6) . . ?
N2A Cu1A N3A 78.68(6) . . ?
N5A Cu1A N4A 105.90(7) . . ?
N1A Cu1A N4A 77.64(6) . . ?
N2A Cu1A N4A 77.15(6) . . ?
N3A Cu1A N4A 147.51(6) . . ?
C12A N1A C16A 118.98(18) . . ?
C12A N1A Cu1A 118.86(13) . . ?
C16A N1A Cu1A 117.84(14) . . ?
C26A N2A C22A 119.15(18) . . ?
C26A N2A Cu1A 117.65(14) . . ?
C22A N2A Cu1A 114.89(13) . . ?
C21A N3A C11A 111.95(16) . . ?
C21A N3A C31A 109.30(16) . . ?
C11A N3A C31A 112.40(16) . . ?
C21A N3A Cu1A 100.43(12) . . ?
C11A N3A Cu1A 106.81(12) . . ?
C31A N3A Cu1A 115.40(12) . . ?
C17A N4A C41A 112.30(16) . . ?
C17A N4A C27A 113.28(17) . . ?
C41A N4A C27A 112.55(16) . . ?
C17A N4A Cu1A 101.72(12) . . ?
C41A N4A Cu1A 110.51(12) . . ?
C27A N4A Cu1A 105.70(12) . . ?
C51A N5A Cu1A 175.69(19) . . ?
N3A C11A C12A 113.38(16) . . ?
N3A C11A H111 108.9 . . ?
C12A C11A H111 108.9 . . ?
N3A C11A H112 108.9 . . ?
C12A C11A H112 108.9 . . ?
H111 C11A H112 107.7 . . ?
N1A C12A C13A 122.24(19) . . ?
N1A C12A C11A 117.44(17) . . ?
C13A C12A C11A 120.32(19) . . ?
C12A C13A C14A 118.7(2) . . ?
C12A C13A H131 120.6 . . ?
C14A C13A H131 120.6 . . ?
C13A C14A C15A 119.2(2) . . ?
C13A C14A H141 120.4 . . ?
C15A C14A H141 120.4 . . ?
C16A C15A C14A 118.8(2) . . ?
C16A C15A H151 120.6 . . ?
C14A C15A H151 120.6 . . ?
N1A C16A C15A 121.7(2) . . ?
N1A C16A C17A 115.84(18) . . ?
C15A C16A C17A 122.44(19) . . ?
N4A C17A C16A 112.28(17) . . ?
N4A C17A H172 109.1 . . ?
C16A C17A H172 109.1 . . ?
N4A C17A H171 109.1 . . ?
C16A C17A H171 109.1 . . ?
H172 C17A H171 107.9 . . ?
N3A C21A C22A 111.15(17) . . ?
N3A C21A H212 109.4 . . ?
C22A C21A H212 109.4 . . ?
N3A C21A H211 109.4 . . ?
C22A C21A H211 109.4 . . ?
H212 C21A H211 108.0 . . ?
N2A C22A C23A 122.1(2) . . ?
N2A C22A C21A 114.97(18) . . ?
C23A C22A C21A 122.8(2) . . ?
C24A C23A C22A 118.7(2) . . ?
C24A C23A H231 120.6 . . ?
C22A C23A H231 120.6 . . ?
C23A C24A C25A 119.4(2) . . ?
C23A C24A H241 120.3 . . ?
C25A C24A H241 120.3 . . ?
C24A C25A C26A 119.0(2) . . ?
C24A C25A H251 120.5 . . ?
C26A C25A H251 120.5 . . ?
N2A C26A C25A 121.5(2) . . ?
N2A C26A C27A 116.30(18) . . ?
C25A C26A C27A 122.24(19) . . ?
N4A C27A C26A 112.53(16) . . ?
N4A C27A H271 109.1 . . ?
C26A C27A H271 109.1 . . ?
N4A C27A H272 109.1 . . ?
C26A C27A H272 109.1 . . ?
H271 C27A H272 107.8 . . ?
N3A C31A C32A 113.31(16) . . ?
N3A C31A H311 108.9 . . ?
C32A C31A H311 108.9 . . ?
N3A C31A H312 108.9 . . ?
C32A C31A H312 108.9 . . ?
H311 C31A H312 107.7 . . ?
C31A C32A C33A 111.05(17) . . ?
C31A C32A H321 109.4 . . ?
C33A C32A H321 109.4 . . ?
C31A C32A H322 109.4 . . ?
C33A C32A H322 109.4 . . ?
H321 C32A H322 108.0 . . ?
O31A C33A C32A 111.72(18) . . ?
O31A C33A H332 109.3 . . ?
C32A C33A H332 109.3 . . ?
O31A C33A H331 109.3 . . ?
C32A C33A H331 109.3 . . ?
H332 C33A H331 107.9 . . ?
C33A O31A H31A 109.5 . . ?
N4A C41A C42A 116.04(17) . . ?
N4A C41A H411 108.3 . . ?
C42A C41A H411 108.3 . . ?
N4A C41A H412 108.3 . . ?
C42A C41A H412 108.3 . . ?
H411 C41A H412 107.4 . . ?
C45A C42A C41A 117.8(9) . . ?
C43A C42A C41A 110.5(5) . . ?
C41A C42A C44A 111.8(10) . . ?
C43A C42A H422 109.6 . . ?
C41A C42A H422 109.6 . . ?
C43A C42A H421 109.6 . . ?
C41A C42A H421 109.6 . . ?
H422 C42A H421 108.1 . . ?
C41A C42A H423 109.3 . . ?
C44A C42A H423 109.3 . . ?
C41A C42A H424 109.3 . . ?
C44A C42A H424 109.3 . . ?
H423 C42A H424 107.9 . . ?
C45A C42A H426 107.8 . . ?
C41A C42A H426 107.8 . . ?
C45A C42A H425 107.8 . . ?
C41A C42A H425 107.8 . . ?
H426 C42A H425 107.2 . . ?
O41A C43A C42A 114.4(7) . . ?
O41A C43A H431 108.7 . . ?
C42A C43A H431 108.7 . . ?
O41A C43A H432 108.7 . . ?
C42A C43A H432 108.7 . . ?
H431 C43A H432 107.6 . . ?
C43A O41A H41A 109.5 . . ?
O42A C44A C42A 104.9(8) . . ?
O42A C44A H441 110.8 . . ?
C42A C44A H441 110.8 . . ?
O42A C44A H442 110.8 . . ?
C42A C44A H442 110.8 . . ?
H441 C44A H442 108.8 . . ?
C44A O42A H42A 109.5 . . ?
O43A C45A C42A 117.0(10) . . ?
O43A C45A H451 108.1 . . ?
C42A C45A H451 108.1 . . ?
O43A C45A H452 108.1 . . ?
C42A C45A H452 108.1 . . ?
H451 C45A H452 107.3 . . ?
C45A O43A H43A 109.5 . . ?
N5A C51A C52A 178.7(3) . . ?
C51A C52A H522 109.5 . . ?
C51A C52A H523 109.5 . . ?
H522 C52A H523 109.5 . . ?
C51A C52A H521 109.5 . . ?
H522 C52A H521 109.5 . . ?
H523 C52A H521 109.5 . . ?
N5B Cu1B N1B 130.89(8) . . ?
N5B Cu1B N2B 147.77(7) . . ?
N1B Cu1B N2B 81.35(7) . . ?
N5B Cu1B N3B 105.58(7) . . ?
N1B Cu1B N3B 78.18(6) . . ?
N2B Cu1B N3B 77.84(6) . . ?
N5B Cu1B N4B 106.01(8) . . ?
N1B Cu1B N4B 77.69(7) . . ?
N2B Cu1B N4B 78.10(7) . . ?
N3B Cu1B N4B 148.05(6) . . ?
C16B N1B C12B 119.52(19) . . ?
C16B N1B Cu1B 118.55(14) . . ?
C12B N1B Cu1B 117.62(14) . . ?
C22B N2B C26B 118.96(18) . . ?
C22B N2B Cu1B 116.97(13) . . ?
C26B N2B Cu1B 116.06(14) . . ?
C21B N3B C11B 111.97(16) . . ?
C21B N3B C31B 112.00(16) . . ?
C11B N3B C31B 109.81(15) . . ?
C21B N3B Cu1B 104.96(11) . . ?
C11B N3B Cu1B 102.54(11) . . ?
C31B N3B Cu1B 115.17(12) . . ?
C27B N4B C17B 112.8(2) . . ?
C27B N4B C41B 112.46(18) . . ?
C17B N4B C41B 108.1(2) . . ?
C27B N4B Cu1B 101.44(13) . . ?
C17B N4B Cu1B 104.06(13) . . ?
C41B N4B Cu1B 117.69(17) . . ?
C51B N5B Cu1B 174.2(2) . . ?
N3B C11B C12B 112.89(16) . . ?
N3B C11B H113 109.0 . . ?
C12B C11B H113 109.0 . . ?
N3B C11B H114 109.0 . . ?
C12B C11B H114 109.0 . . ?
H113 C11B H114 107.8 . . ?
N1B C12B C13B 121.9(2) . . ?
N1B C12B C11B 115.90(18) . . ?
C13B C12B C11B 122.19(19) . . ?
C12B C13B C14B 118.6(2) . . ?
C12B C13B H132 120.7 . . ?
C14B C13B H132 120.7 . . ?
C15B C14B C13B 119.1(2) . . ?
C15B C14B H142 120.4 . . ?
C13B C14B H142 120.4 . . ?
C14B C15B C16B 119.3(2) . . ?
C14B C15B H152 120.4 . . ?
C16B C15B H152 120.4 . . ?
N1B C16B C15B 121.3(2) . . ?
N1B C16B C17B 117.1(2) . . ?
C15B C16B C17B 121.6(2) . . ?
N4B C17B C16B 114.27(18) . . ?
N4B C17B H174 108.7 . . ?
C16B C17B H174 108.7 . . ?
N4B C17B H173 108.7 . . ?
C16B C17B H173 108.7 . . ?
H174 C17B H173 107.6 . . ?
N3B C21B C22B 111.96(16) . . ?
N3B C21B H214 109.2 . . ?
C22B C21B H214 109.2 . . ?
N3B C21B H213 109.2 . . ?
C22B C21B H213 109.2 . . ?
H214 C21B H213 107.9 . . ?
N2B C22B C23B 121.7(2) . . ?
N2B C22B C21B 116.50(18) . . ?
C23B C22B C21B 121.8(2) . . ?
C22B C23B C24B 118.6(2) . . ?
C22B C23B H232 120.7 . . ?
C24B C23B H232 120.7 . . ?
C25B C24B C23B 119.5(2) . . ?
C25B C24B H242 120.3 . . ?
C23B C24B H242 120.3 . . ?
C24B C25B C26B 118.9(2) . . ?
C24B C25B H252 120.5 . . ?
C26B C25B H252 120.5 . . ?
N2B C26B C25B 122.2(2) . . ?
N2B C26B C27B 115.60(19) . . ?
C25B C26B C27B 122.2(2) . . ?
N4B C27B C26B 112.29(17) . . ?
N4B C27B H273 109.1 . . ?
C26B C27B H273 109.1 . . ?
N4B C27B H274 109.1 . . ?
C26B C27B H274 109.1 . . ?
H273 C27B H274 107.9 . . ?
N3B C31B C32B 113.76(16) . . ?
N3B C31B H313 108.8 . . ?
C32B C31B H313 108.8 . . ?
N3B C31B H314 108.8 . . ?
C32B C31B H314 108.8 . . ?
H313 C31B H314 107.7 . . ?
C33B C32B C31B 109.25(19) . . ?
C33B C32B H323 109.8 . . ?
C31B C32B H323 109.8 . . ?
C33B C32B H324 109.8 . . ?
C31B C32B H324 109.8 . . ?
H323 C32B H324 108.3 . . ?
O31B C33B C32B 112.1(2) . . ?
O31B C33B H334 109.2 . . ?
C32B C33B H334 109.2 . . ?
O31B C33B H333 109.2 . . ?
C32B C33B H333 109.2 . . ?
H334 C33B H333 107.9 . . ?
C33B O31B H31B 109.5 . . ?
N4B C41B C44B 121.5(6) . . ?
N4B C41B C42B 113.3(7) . . ?
N4B C41B C46B 110.2(10) . . ?
N4B C41B C48B 115.2(10) . . ?
N4B C41B H413 108.9 . . ?
C42B C41B H413 108.9 . . ?
N4B C41B H414 108.9 . . ?
C42B C41B H414 108.9 . . ?
H413 C41B H414 107.7 . . ?
N4B C41B H415 106.9 . . ?
C44B C41B H415 106.9 . . ?
N4B C41B H416 106.9 . . ?
C44B C41B H416 106.9 . . ?
H415 C41B H416 106.7 . . ?
N4B C41B H417 109.6 . . ?
C46B C41B H417 109.6 . . ?
N4B C41B H418 109.6 . . ?
C46B C41B H418 109.6 . . ?
H417 C41B H418 108.1 . . ?
N4B C41B H419 108.5 . . ?
C48B C41B H419 108.5 . . ?
N4B C41B H410 108.5 . . ?
C48B C41B H410 108.5 . . ?
H419 C41B H410 107.5 . . ?
C41B C42B C43B 118.5(9) . . ?
C41B C42B H427 107.7 . . ?
C43B C42B H427 107.7 . . ?
C41B C42B H428 107.7 . . ?
C43B C42B H428 107.7 . . ?
H427 C42B H428 107.1 . . ?
O41B C43B C42B 108.2(13) . . ?
O41B C43B H433 110.1 . . ?
C42B C43B H433 110.1 . . ?
O41B C43B H434 110.1 . . ?
C42B C43B H434 110.1 . . ?
H433 C43B H434 108.4 . . ?
C43B O41B H41B 109.5 . . ?
C41B C44B C45B 97.9(7) . . ?
C41B C44B H443 112.2 . . ?
C45B C44B H443 112.2 . . ?
C41B C44B H444 112.2 . . ?
C45B C44B H444 112.2 . . ?
H443 C44B H444 109.8 . . ?
O42B C45B C44B 118.0(10) . . ?
O42B C45B H453 107.8 . . ?
C44B C45B H453 107.8 . . ?
O42B C45B H454 107.8 . . ?
C44B C45B H454 107.8 . . ?
H453 C45B H454 107.1 . . ?
C45B O42B H42B 109.5 . . ?
C41B C46B C47B 121.0(16) . . ?
C41B C46B H461 107.1 . . ?
C47B C46B H461 107.1 . . ?
C41B C46B H462 107.1 . . ?
C47B C46B H462 107.1 . . ?
H461 C46B H462 106.8 . . ?
O43B C47B C46B 115.0(17) . . ?
O43B C47B H471 108.5 . . ?
C46B C47B H471 108.5 . . ?
O43B C47B H472 108.5 . . ?
C46B C47B H472 108.5 . . ?
H471 C47B H472 107.5 . . ?
C47B O43B H43B 109.5 . . ?
C41B C48B C49B 107.8(15) . . ?
C41B C48B H481 110.1 . . ?
C49B C48B H481 110.1 . . ?
C41B C48B H482 110.1 . . ?
C49B C48B H482 110.1 . . ?
H481 C48B H482 108.5 . . ?
O44B C49B C48B 110.9(17) . . ?
O44B C49B H491 109.5 . . ?
C48B C49B H491 109.5 . . ?
O44B C49B H492 109.5 . . ?
C48B C49B H492 109.5 . . ?
H491 C49B H492 108.0 . . ?
C49B O44B H44B 109.5 . . ?
N5B C51B C52B 179.4(3) . . ?
C51B C52B H526 109.5 . . ?
C51B C52B H524 109.5 . . ?
H526 C52B H524 109.5 . . ?
C51B C52B H525 109.5 . . ?
H526 C52B H525 109.5 . . ?
H524 C52B H525 109.5 . . ?
F15 P11 F14 90.25(7) . . ?
F15 P11 F16 90.25(7) . . ?
F14 P11 F16 179.49(8) . . ?
F15 P11 F11 90.29(7) . . ?
F14 P11 F11 90.17(7) . . ?
F16 P11 F11 89.95(7) . . ?
F15 P11 F13 179.81(9) . . ?
F14 P11 F13 89.82(7) . . ?
F16 P11 F13 89.68(8) . . ?
F11 P11 F13 89.89(7) . . ?
F15 P11 F12 90.26(7) . . ?
F14 P11 F12 90.03(7) . . ?
F16 P11 F12 89.85(7) . . ?
F11 P11 F12 179.42(8) . . ?
F13 P11 F12 89.56(7) . . ?
F25 P21 F26 89.5(6) . . ?
F25 P21 F22 89.7(6) . . ?
F26 P21 F22 93.5(4) . . ?
F25 P21 F23 177.6(6) . . ?
F26 P21 F23 88.1(4) . . ?
F22 P21 F23 91.0(4) . . ?
F25 P21 F24 92.2(8) . . ?
F26 P21 F24 175.8(6) . . ?
F22 P21 F24 90.3(5) . . ?
F23 P21 F24 90.1(7) . . ?
F25 P21 F21 88.8(6) . . ?
F26 P21 F21 88.0(4) . . ?
F22 P21 F21 177.9(4) . . ?
F23 P21 F21 90.5(4) . . ?
F24 P21 F21 88.2(5) . . ?
F36 P31 F33 90.8(7) . . ?
F36 P31 F34 177.8(8) . . ?
F33 P31 F34 91.4(7) . . ?
F36 P31 F35 89.9(7) . . ?
F33 P31 F35 177.6(8) . . ?
F34 P31 F35 88.0(6) . . ?
F36 P31 F31 91.3(8) . . ?
F33 P31 F31 91.2(7) . . ?
F34 P31 F31 88.8(8) . . ?
F35 P31 F31 91.1(7) . . ?
F36 P31 F32 89.7(7) . . ?
F33 P31 F32 87.7(6) . . ?
F34 P31 F32 90.3(7) . . ?
F35 P31 F32 90.0(7) . . ?
F31 P31 F32 178.6(9) . . ?
F43 P41 F44 92.6(8) . . ?
F43 P41 F45 177.5(10) . . ?
F44 P41 F45 89.9(8) . . ?
F43 P41 F46 93.1(10) . . ?
F44 P41 F46 174.3(11) . . ?
F45 P41 F46 84.4(9) . . ?
F43 P41 F41 87.0(8) . . ?
F44 P41 F41 92.4(8) . . ?
F45 P41 F41 92.9(8) . . ?
F46 P41 F41 87.7(9) . . ?
F43 P41 F42 92.2(8) . . ?
F44 P41 F42 89.9(8) . . ?
F45 P41 F42 87.8(8) . . ?
F46 P41 F42 90.1(9) . . ?
F41 P41 F42 177.6(10) . . ?
F54 P51 F56 176.2(11) . . ?
F54 P51 F55 91.9(11) . . ?
F56 P51 F55 86.6(11) . . ?
F54 P51 F53 91.2(9) . . ?
F56 P51 F53 90.4(10) . . ?
F55 P51 F53 176.9(12) . . ?
F54 P51 F51 93.5(9) . . ?
F56 P51 F51 90.0(9) . . ?
F55 P51 F51 91.7(11) . . ?
F53 P51 F51 87.8(9) . . ?
F54 P51 F52 93.6(10) . . ?
F56 P51 F52 83.0(9) . . ?
F55 P51 F52 90.3(11) . . ?
F53 P51 F52 89.8(10) . . ?
F51 P51 F52 172.6(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
C21A N3A C11A C12A -88.3(2) . . . . ?
C31A N3A C11A C12A 148.23(17) . . . . ?
Cu1A N3A C11A C12A 20.7(2) . . . . ?
C16A N1A C12A C13A -4.4(3) . . . . ?
Cu1A N1A C12A C13A -160.56(16) . . . . ?
C16A N1A C12A C11A 176.53(17) . . . . ?
Cu1A N1A C12A C11A 20.3(2) . . . . ?
N3A C11A C12A N1A -28.3(3) . . . . ?
N3A C11A C12A C13A 152.61(19) . . . . ?
N1A C12A C13A C14A 0.2(3) . . . . ?
C11A C12A C13A C14A 179.3(2) . . . . ?
C12A C13A C14A C15A 3.0(3) . . . . ?
C13A C14A C15A C16A -2.0(3) . . . . ?
C12A N1A C16A C15A 5.4(3) . . . . ?
Cu1A N1A C16A C15A 161.80(16) . . . . ?
C12A N1A C16A C17A -174.16(17) . . . . ?
Cu1A N1A C16A C17A -17.7(2) . . . . ?
C14A C15A C16A N1A -2.2(3) . . . . ?
C14A C15A C16A C17A 177.31(19) . . . . ?
C41A N4A C17A C16A -156.96(17) . . . . ?
C27A N4A C17A C16A 74.2(2) . . . . ?
Cu1A N4A C17A C16A -38.80(18) . . . . ?
N1A C16A C17A N4A 41.5(2) . . . . ?
C15A C16A C17A N4A -138.0(2) . . . . ?
C11A N3A C21A C22A 69.9(2) . . . . ?
C31A N3A C21A C22A -164.91(17) . . . . ?
Cu1A N3A C21A C22A -43.14(18) . . . . ?
C26A N2A C22A C23A 3.4(3) . . . . ?
Cu1A N2A C22A C23A 151.07(17) . . . . ?
C26A N2A C22A C21A -173.47(18) . . . . ?
Cu1A N2A C22A C21A -25.8(2) . . . . ?
N3A C21A C22A N2A 50.5(2) . . . . ?
N3A C21A C22A C23A -126.4(2) . . . . ?
N2A C22A C23A C24A -0.9(3) . . . . ?
C21A C22A C23A C24A 175.7(2) . . . . ?
C22A C23A C24A C25A -1.3(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C22A N2A C26A C25A -3.7(3) . . . . ?
Cu1A N2A C26A C25A -150.50(16) . . . . ?
C22A N2A C26A C27A 175.86(18) . . . . ?
Cu1A N2A C26A C27A 29.1(2) . . . . ?
C24A C25A C26A N2A 1.6(3) . . . . ?
C24A C25A C26A C27A -178.0(2) . . . . ?
C17A N4A C27A C26A -83.7(2) . . . . ?
C41A N4A C27A C26A 147.60(18) . . . . ?
Cu1A N4A C27A C26A 26.88(19) . . . . ?
N2A C26A C27A N4A -38.7(3) . . . . ?
C25A C26A C27A N4A 140.9(2) . . . . ?
C21A N3A C31A C32A 174.58(17) . . . . ?
C11A N3A C31A C32A -60.5(2) . . . . ?
Cu1A N3A C31A C32A 62.3(2) . . . . ?
N3A C31A C32A C33A -158.36(18) . . . . ?
C31A C32A C33A O31A -172.22(18) . . . . ?
C17A N4A C41A C42A -63.3(2) . . . . ?
C27A N4A C41A C42A 66.0(2) . . . . ?
Cu1A N4A C41A C42A -176.08(15) . . . . ?
N4A C41A C42A C45A 166.3(9) . . . . ?
N4A C41A C42A C43A -171.9(4) . . . . ?
N4A C41A C42A C44A 174.5(8) . . . . ?
C41A C42A C43A O41A -51.0(8) . . . . ?
C41A C42A C44A O42A 64.1(18) . . . . ?
C41A C42A C45A O43A 46(2) . . . . ?
C21B N3B C11B C12B -76.5(2) . . . . ?
C31B N3B C11B C12B 158.42(17) . . . . ?
Cu1B N3B C11B C12B 35.51(18) . . . . ?
C16B N1B C12B C13B -3.9(3) . . . . ?
Cu1B N1B C12B C13B -160.22(16) . . . . ?
C16B N1B C12B C11B 176.73(18) . . . . ?
Cu1B N1B C12B C11B 20.4(2) . . . . ?
N3B C11B C12B N1B -40.4(2) . . . . ?
N3B C11B C12B C13B 140.2(2) . . . . ?
N1B C12B C13B C14B -0.3(3) . . . . ?
C11B C12B C13B C14B 179.1(2) . . . . ?
C12B C13B C14B C15B 3.6(4) . . . . ?
C13B C14B C15B C16B -2.7(4) . . . . ?
C12B N1B C16B C15B 4.7(3) . . . . ?
Cu1B N1B C16B C15B 160.88(18) . . . . ?
C12B N1B C16B C17B -176.03(19) . . . . ?
Cu1B N1B C16B C17B -19.9(3) . . . . ?
C14B C15B C16B N1B -1.4(4) . . . . ?
C14B C15B C16B C17B 179.4(2) . . . . ?
C27B N4B C17B C16B 81.6(3) . . . . ?
C41B N4B C17B C16B -153.4(2) . . . . ?
Cu1B N4B C17B C16B -27.5(2) . . . . ?
N1B C16B C17B N4B 33.9(3) . . . . ?
C15B C16B C17B N4B -146.9(2) . . . . ?
C11B N3B C21B C22B 80.3(2) . . . . ?
C31B N3B C21B C22B -155.87(17) . . . . ?
Cu1B N3B C21B C22B -30.23(18) . . . . ?
C26B N2B C22B C23B 4.2(3) . . . . ?
Cu1B N2B C22B C23B 151.90(17) . . . . ?
C26B N2B C22B C21B -175.18(17) . . . . ?
Cu1B N2B C22B C21B -27.5(2) . . . . ?
N3B C21B C22B N2B 40.5(2) . . . . ?
N3B C21B C22B C23B -138.9(2) . . . . ?
N2B C22B C23B C24B -1.4(3) . . . . ?
C21B C22B C23B C24B 177.9(2) . . . . ?
C22B C23B C24B C25B -1.9(4) . . . . ?
C23B C24B C25B C26B 2.3(4) . . . . ?
C22B N2B C26B C25B -3.8(3) . . . . ?
Cu1B N2B C26B C25B -151.74(17) . . . . ?
C22B N2B C26B C27B 174.88(18) . . . . ?
Cu1B N2B C26B C27B 26.9(2) . . . . ?
C24B C25B C26B N2B 0.5(3) . . . . ?
C24B C25B C26B C27B -178.1(2) . . . . ?
C17B N4B C27B C26B -72.5(2) . . . . ?
C41B N4B C27B C26B 164.8(2) . . . . ?
Cu1B N4B C27B C26B 38.2(2) . . . . ?
N2B C26B C27B N4B -47.4(3) . . . . ?
C25B C26B C27B N4B 131.3(2) . . . . ?
C21B N3B C31B C32B 62.4(2) . . . . ?
C11B N3B C31B C32B -172.58(17) . . . . ?
Cu1B N3B C31B C32B -57.5(2) . . . . ?
N3B C31B C32B C33B 160.80(18) . . . . ?
C31B C32B C33B O31B 167.39(19) . . . . ?
C27B N4B C41B C44B -60.2(11) . . . . ?
C17B N4B C41B C44B 174.5(11) . . . . ?
Cu1B N4B C41B C44B 57.1(11) . . . . ?
C27B N4B C41B C42B -62.1(13) . . . . ?
C17B N4B C41B C42B 172.6(13) . . . . ?
Cu1B N4B C41B C42B 55.2(13) . . . . ?
C27B N4B C41B C46B -64.5(18) . . . . ?
C17B N4B C41B C46B 170.2(18) . . . . ?
Cu1B N4B C41B C46B 52.8(18) . . . . ?
C27B N4B C41B C48B -51.6(18) . . . . ?
C17B N4B C41B C48B -176.9(18) . . . . ?
Cu1B N4B C41B C48B 65.7(18) . . . . ?
N4B C41B C42B C43B -161.5(16) . . . . ?
C41B C42B C43B O41B 84(2) . . . . ?
N4B C41B C44B C45B -162.2(7) . . . . ?
C41B C44B C45B O42B 54.4(17) . . . . ?
N4B C41B C46B C47B -147(2) . . . . ?
C41B C46B C47B O43B -105(3) . . . . ?
N4B C41B C48B C49B -173.5(15) . . . . ?
C41B C48B C49B O44B 86(3) . . . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.063


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_jk107
_database_code_depnum_ccdc_archive 'CCDC 1513671'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

# start Validation Reply
_vrf_PLAT213_jk107               
;
PROBLEM: Atom F214            has ADP max/min Ratio .....        6.1 prolat
RESPONSE: The trifluoromethyl groups of tetrakis[3,5-bis(trifluoromethyl)-
phenyl]borate undergone significant rotary disorder. Refinement taking 
account of additional disordering did not advantage the model. 
The data were collected at 93(2) K.
;
_vrf_PLAT910_jk107               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          17 Note  
RESPONSE: The reflections fell into a missing cusp of data 
due to a beamstop. Data completeness is 99.7% (to theta 26.4 deg), 
which is enough for a good refinement of the structure.
;
# end Validation Reply

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(mu-iodo)-bis((3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene)-copper) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate'
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H12 B F24 1-, C44 H64 Cu2 I N8 1+'
_chemical_formula_sum            'C76 H76 B Cu2 F24 I N8'
_exptl_crystal_recrystallization_method 'slow evaporation, C6H6'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         1822.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.58365(19)
_cell_length_b                   17.6541(3)
_cell_length_c                   18.0319(3)
_cell_angle_alpha                79.3917(14)
_cell_angle_beta                 84.4139(13)
_cell_angle_gamma                87.6240(13)
_cell_volume                     3917.54(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    35937
_cell_measurement_theta_min      2.7470
_cell_measurement_theta_max      29.7260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'enhance (Mo) X-ray source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78129
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.700
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16040
_reflns_number_gt                14404
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    
'WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+2.4706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16040
_refine_ls_number_parameters     1497
_refine_ls_number_restraints     2795
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.997
_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
I1 I 0.88008(2) 0.35857(2) 0.58669(2) 0.01501(3) Uani 1 1 d D U . . .
Cu1 Cu 0.85934(2) 0.24130(2) 0.68704(2) 0.01450(5) Uani 1 1 d D U . . .
N1 N 0.82486(10) 0.22878(8) 0.80384(7) 0.0140(3) Uani 1 1 d D U . . .
C11 C 0.97353(13) 0.13431(9) 0.80175(9) 0.0168(3) Uani 1 1 d D U . . .
H111 H 1.0384 0.1602 0.8103 0.020 Uiso 1 1 calc R U . . .
H112 H 0.9810 0.0791 0.8244 0.020 Uiso 1 1 calc R U . . .
C12 C 0.87729(12) 0.16864(9) 0.84282(9) 0.0154(3) Uani 1 1 d D U . . .
C13 C 0.84639(14) 0.13905(11) 0.91811(10) 0.0226(4) Uani 1 1 d D U . . .
H13 H 0.8852 0.0971 0.9448 0.027 Uiso 1 1 calc R U . . .
C14 C 0.75809(14) 0.17134(11) 0.95412(10) 0.0261(4) Uani 1 1 d D U . . .
H14 H 0.7372 0.1532 1.0062 0.031 Uiso 1 1 calc R U . . .
C15 C 0.70099(14) 0.23045(11) 0.91288(10) 0.0223(4) Uani 1 1 d D U . . .
H15 H 0.6389 0.2523 0.9359 0.027 Uiso 1 1 calc R U . . .
C16 C 0.73546(12) 0.25753(9) 0.83736(9) 0.0156(3) Uani 1 1 d D U . . .
C17 C 0.67225(12) 0.31941(9) 0.78937(9) 0.0173(3) Uani 1 1 d D U . . .
H171 H 0.6539 0.3621 0.8174 0.021 Uiso 1 1 calc R U . . .
H172 H 0.7168 0.3404 0.7423 0.021 Uiso 1 1 calc R U . . .
N2 N 0.74394(11) 0.15258(8) 0.70490(8) 0.0169(3) Uani 1 1 d D U . . .
C21 C 0.90712(13) 0.07571(9) 0.70421(10) 0.0187(3) Uani 1 1 d D U . . .
H212 H 0.9368 0.0266 0.7311 0.022 Uiso 1 1 calc R U . . .
H211 H 0.9149 0.0744 0.6493 0.022 Uiso 1 1 calc R U . . .
C22 C 0.79005(13) 0.08346(9) 0.73069(9) 0.0176(3) Uani 1 1 d D U . . .
C23 C 0.73585(14) 0.02583(10) 0.78072(10) 0.0211(3) Uani 1 1 d D U . . .
H23 H 0.7697 -0.0227 0.7970 0.025 Uiso 1 1 calc R U . . .
C24 C 0.63043(14) 0.04061(10) 0.80661(11) 0.0243(4) Uani 1 1 d D U . . .
H24 H 0.5910 0.0021 0.8408 0.029 Uiso 1 1 calc R U . . .
C25 C 0.58375(13) 0.11197(10) 0.78202(11) 0.0236(4) Uani 1 1 d D U . . .
H25 H 0.5123 0.1233 0.7996 0.028 Uiso 1 1 calc R U . . .
C26 C 0.64303(13) 0.16703(10) 0.73110(10) 0.0184(3) Uani 1 1 d D U . . .
C27 C 0.59719(13) 0.24723(10) 0.70583(10) 0.0189(3) Uani 1 1 d D U . . .
H272 H 0.6489 0.2769 0.6677 0.023 Uiso 1 1 calc R U . . .
H271 H 0.5309 0.2434 0.6814 0.023 Uiso 1 1 calc R U . . .
N3 N 0.96812(10) 0.14112(8) 0.71873(7) 0.0145(3) Uani 1 1 d D U . . .
C31 C 1.07873(13) 0.14642(10) 0.67568(9) 0.0177(3) Uani 1 1 d D U . . .
C32 C 1.14803(14) 0.07391(10) 0.69891(10) 0.0236(4) Uani 1 1 d D U . . .
H322 H 1.1584 0.0677 0.7529 0.035 Uiso 1 1 calc R U . . .
H323 H 1.2176 0.0791 0.6690 0.035 Uiso 1 1 calc R U . . .
H321 H 1.1124 0.0287 0.6896 0.035 Uiso 1 1 calc R U . . .
C33 C 1.13369(13) 0.21757(10) 0.68992(10) 0.0222(4) Uani 1 1 d D U . . .
H332 H 1.0849 0.2624 0.6817 0.033 Uiso 1 1 calc R U . . .
H333 H 1.1983 0.2272 0.6549 0.033 Uiso 1 1 calc R U . . .
H331 H 1.1531 0.2086 0.7422 0.033 Uiso 1 1 calc R U . . .
C34 C 1.06692(13) 0.15707(10) 0.59032(9) 0.0208(3) Uani 1 1 d D U . . .
H341 H 1.0430 0.1089 0.5783 0.031 Uiso 1 1 calc R U . . .
H342 H 1.1360 0.1706 0.5619 0.031 Uiso 1 1 calc R U . . .
H343 H 1.0142 0.1984 0.5763 0.031 Uiso 1 1 calc R U . . .
N4 N 0.57296(10) 0.28893(8) 0.76961(8) 0.0178(3) Uani 1 1 d D U . . .
C41 C 0.48556(13) 0.34948(10) 0.75523(10) 0.0229(4) Uani 1 1 d D U . . .
C42 C 0.46742(16) 0.39230(14) 0.82222(12) 0.0394(5) Uani 1 1 d D U . . .
H421 H 0.4626 0.3549 0.8698 0.059 Uiso 1 1 calc R U . . .
H422 H 0.4008 0.4230 0.8184 0.059 Uiso 1 1 calc R U . . .
H423 H 0.5272 0.4264 0.8213 0.059 Uiso 1 1 calc R U . . .
C43 C 0.38142(14) 0.30892(12) 0.75092(12) 0.0335(5) Uani 1 1 d D U . . .
H432 H 0.3893 0.2820 0.7077 0.050 Uiso 1 1 calc R U . . .
H433 H 0.3228 0.3472 0.7446 0.050 Uiso 1 1 calc R U . . .
H431 H 0.3656 0.2716 0.7978 0.050 Uiso 1 1 calc R U . . .
C44 C 0.51214(15) 0.40827(11) 0.68244(11) 0.0279(4) Uani 1 1 d D U . . .
H443 H 0.5797 0.4327 0.6855 0.042 Uiso 1 1 calc R U . . .
H441 H 0.4549 0.4477 0.6765 0.042 Uiso 1 1 calc R U . . .
H442 H 0.5187 0.3819 0.6388 0.042 Uiso 1 1 calc R U . . .
Cu2 Cu 0.85950(2) 0.48154(2) 0.63796(2) 0.01787(5) Uani 1 1 d D U . . .
N51 N 0.7819(11) 0.5152(8) 0.7370(4) 0.0171(17) Uani 0.550(15) 1 d D U P A 1
C511 C 0.6932(11) 0.6059(8) 0.6439(5) 0.023(2) Uani 0.550(15) 1 d D U P A 1
H512 H 0.6753 0.6618 0.6344 0.028 Uiso 0.550(15) 1 calc R U P A 1
H511 H 0.6279 0.5781 0.6399 0.028 Uiso 0.550(15) 1 calc R U P A 1
C521 C 0.7261(17) 0.5829(9) 0.7235(6) 0.022(2) Uani 0.550(15) 1 d D U P A 1
C531 C 0.7071(7) 0.6297(5) 0.7768(4) 0.0304(15) Uani 0.550(15) 1 d D U P A 1
H531 H 0.6710 0.6781 0.7646 0.036 Uiso 0.550(15) 1 calc R U P A 1
C541 C 0.7409(7) 0.6056(4) 0.8486(3) 0.0356(14) Uani 0.550(15) 1 d D U P A 1
H541 H 0.7252 0.6362 0.8867 0.043 Uiso 0.550(15) 1 calc R U P A 1
C551 C 0.7976(7) 0.5371(5) 0.8640(5) 0.0285(15) Uani 0.550(15) 1 d D U P A 1
H551 H 0.8253 0.5208 0.9117 0.034 Uiso 0.550(15) 1 calc R U P A 1
C561 C 0.8130(16) 0.4924(10) 0.8078(6) 0.021(2) Uani 0.550(15) 1 d D U P A 1
C571 C 0.8836(8) 0.4205(6) 0.8219(8) 0.0184(19) Uani 0.550(15) 1 d D U P A 1
H571 H 0.8560 0.3864 0.8692 0.022 Uiso 0.550(15) 1 calc R U P A 1
H572 H 0.8827 0.3919 0.7796 0.022 Uiso 0.550(15) 1 calc R U P A 1
N61 N 0.9753(11) 0.5555(5) 0.6612(9) 0.0203(17) Uani 0.550(15) 1 d D U P A 1
C611 C 0.8655(10) 0.6440(6) 0.5754(7) 0.0219(18) Uani 0.550(15) 1 d D U P A 1
H612 H 0.8327 0.6958 0.5762 0.026 Uiso 0.550(15) 1 calc R U P A 1
H611 H 0.9053 0.6456 0.5251 0.026 Uiso 0.550(15) 1 calc R U P A 1
C621 C 0.9456(12) 0.6290(6) 0.6346(8) 0.0207(18) Uani 0.550(15) 1 d D U P A 1
C631 C 0.9849(6) 0.6901(5) 0.6616(5) 0.0295(15) Uani 0.550(15) 1 d D U P A 1
H631 H 0.9632 0.7416 0.6425 0.035 Uiso 0.550(15) 1 calc R U P A 1
C641 C 1.0560(6) 0.6749(4) 0.7169(4) 0.0334(14) Uani 0.550(15) 1 d D U P A 1
H641 H 1.0867 0.7159 0.7344 0.040 Uiso 0.550(15) 1 calc R U P A 1
C651 C 1.0814(7) 0.5989(5) 0.7462(5) 0.0286(15) Uani 0.550(15) 1 d D U P A 1
H651 H 1.1280 0.5872 0.7854 0.034 Uiso 0.550(15) 1 calc R U P A 1
C661 C 1.0386(10) 0.5399(5) 0.7182(7) 0.0182(16) Uani 0.550(15) 1 d D U P A 1
C671 C 1.0567(11) 0.4569(6) 0.7548(7) 0.0200(16) Uani 0.550(15) 1 d D U P A 1
H672 H 1.0330 0.4222 0.7226 0.024 Uiso 0.550(15) 1 calc R U P A 1
H671 H 1.1338 0.4466 0.7603 0.024 Uiso 0.550(15) 1 calc R U P A 1
N52 N 0.7805(13) 0.5088(9) 0.7368(6) 0.016(2) Uani 0.450(15) 1 d D U P A 2
C512 C 0.7007(13) 0.6082(10) 0.6405(6) 0.020(2) Uani 0.450(15) 1 d D U P A 2
H513 H 0.6305 0.5896 0.6320 0.024 Uiso 0.450(15) 1 calc R U P A 2
H514 H 0.6947 0.6651 0.6345 0.024 Uiso 0.450(15) 1 calc R U P A 2
C522 C 0.724(2) 0.5755(11) 0.7216(6) 0.019(2) Uani 0.450(15) 1 d D U P A 2
C532 C 0.6778(8) 0.6111(6) 0.7800(5) 0.0286(18) Uani 0.450(15) 1 d D U P A 2
H532 H 0.6306 0.6543 0.7700 0.034 Uiso 0.450(15) 1 calc R U P A 2
C542 C 0.7026(8) 0.5816(5) 0.8533(4) 0.0341(17) Uani 0.450(15) 1 d D U P A 2
H542 H 0.6726 0.6045 0.8946 0.041 Uiso 0.450(15) 1 calc R U P A 2
C552 C 0.7715(7) 0.5185(6) 0.8651(6) 0.0260(18) Uani 0.450(15) 1 d D U P A 2
H552 H 0.7888 0.4979 0.9151 0.031 Uiso 0.450(15) 1 calc R U P A 2
C562 C 0.816(2) 0.4847(11) 0.8053(7) 0.0158(19) Uani 0.450(15) 1 d D U P A 2
C572 C 0.8947(11) 0.4176(7) 0.8158(9) 0.017(2) Uani 0.450(15) 1 d D U P A 2
H573 H 0.8680 0.3783 0.8595 0.021 Uiso 0.450(15) 1 calc R U P A 2
H574 H 0.9015 0.3935 0.7701 0.021 Uiso 0.450(15) 1 calc R U P A 2
N62 N 0.9665(13) 0.5650(7) 0.6599(10) 0.0190(19) Uani 0.450(15) 1 d D U P A 2
C612 C 0.8688(13) 0.6465(9) 0.5663(9) 0.025(2) Uani 0.450(15) 1 d D U P A 2
H614 H 0.9168 0.6366 0.5221 0.029 Uiso 0.450(15) 1 calc R U P A 2
H613 H 0.8388 0.6997 0.5543 0.029 Uiso 0.450(15) 1 calc R U P A 2
C622 C 0.9305(15) 0.6380(7) 0.6353(10) 0.025(2) Uani 0.450(15) 1 d D U P A 2
C632 C 0.9520(9) 0.6997(6) 0.6680(6) 0.035(2) Uani 0.450(15) 1 d D U P A 2
H632 H 0.9240 0.7497 0.6498 0.042 Uiso 0.450(15) 1 calc R U P A 2
C642 C 1.0154(9) 0.6874(5) 0.7280(6) 0.0414(19) Uani 0.450(15) 1 d D U P A 2
H642 H 1.0333 0.7292 0.7505 0.050 Uiso 0.450(15) 1 calc R U P A 2
C652 C 1.0523(8) 0.6135(5) 0.7547(7) 0.032(2) Uani 0.450(15) 1 d D U P A 2
H652 H 1.0955 0.6035 0.7959 0.038 Uiso 0.450(15) 1 calc R U P A 2
C662 C 1.0249(13) 0.5541(6) 0.7200(9) 0.021(2) Uani 0.450(15) 1 d D U P A 2
C672 C 1.0572(14) 0.4720(7) 0.7509(9) 0.023(2) Uani 0.450(15) 1 d D U P A 2
H674 H 1.1350 0.4689 0.7559 0.027 Uiso 0.450(15) 1 calc R U P A 2
H673 H 1.0422 0.4386 0.7149 0.027 Uiso 0.450(15) 1 calc R U P A 2
N7 N 0.77888(11) 0.58892(8) 0.58280(8) 0.0186(3) Uani 1 1 d D U . . .
C71 C 0.72910(13) 0.58825(10) 0.50895(10) 0.0204(3) Uani 1 1 d D U . . .
C72 C 0.67343(16) 0.66624(10) 0.48011(11) 0.0283(4) Uani 1 1 d D U . . .
H722 H 0.6139 0.6756 0.5169 0.042 Uiso 1 1 calc R U . . .
H723 H 0.6462 0.6650 0.4313 0.042 Uiso 1 1 calc R U . . .
H721 H 0.7248 0.7077 0.4739 0.042 Uiso 1 1 calc R U . . .
C73 C 0.64766(13) 0.52407(10) 0.52158(10) 0.0214(4) Uani 1 1 d D U . . .
H732 H 0.6814 0.4752 0.5438 0.032 Uiso 1 1 calc R U . . .
H733 H 0.6223 0.5194 0.4730 0.032 Uiso 1 1 calc R U . . .
H731 H 0.5871 0.5366 0.5561 0.032 Uiso 1 1 calc R U . . .
C74 C 0.81604(14) 0.56999(11) 0.44850(10) 0.0254(4) Uani 1 1 d D U . . .
H741 H 0.8618 0.6146 0.4317 0.038 Uiso 1 1 calc R U . . .
H742 H 0.7825 0.5583 0.4052 0.038 Uiso 1 1 calc R U . . .
H743 H 0.8593 0.5254 0.4700 0.038 Uiso 1 1 calc R U . . .
N8 N 0.99706(11) 0.44227(8) 0.82859(8) 0.0204(3) Uani 1 1 d D U . . .
C81 C 1.05557(14) 0.38943(11) 0.88690(10) 0.0241(4) Uani 1 1 d D U . . .
C82 C 0.98618(16) 0.37568(13) 0.96265(11) 0.0338(5) Uani 1 1 d D U . . .
H821 H 0.9581 0.4252 0.9743 0.051 Uiso 1 1 calc R U . . .
H822 H 1.0294 0.3503 1.0029 0.051 Uiso 1 1 calc R U . . .
H823 H 0.9267 0.3428 0.9592 0.051 Uiso 1 1 calc R U . . .
C83 C 1.15516(15) 0.43074(13) 0.90038(12) 0.0347(5) Uani 1 1 d D U . . .
H833 H 1.2046 0.4379 0.8543 0.052 Uiso 1 1 calc R U . . .
H831 H 1.1905 0.3996 0.9422 0.052 Uiso 1 1 calc R U . . .
H832 H 1.1340 0.4811 0.9133 0.052 Uiso 1 1 calc R U . . .
C84 C 1.08646(16) 0.31179(12) 0.86300(12) 0.0334(4) Uani 1 1 d D U . . .
H843 H 1.0220 0.2867 0.8542 0.050 Uiso 1 1 calc R U . . .
H841 H 1.1226 0.2787 0.9032 0.050 Uiso 1 1 calc R U . . .
H842 H 1.1346 0.3204 0.8163 0.050 Uiso 1 1 calc R U . . .
B1 B 0.61904(14) 0.14985(10) 0.23710(11) 0.0167(4) Uani 1 1 d D U . . .
C011 C 0.52932(13) 0.09282(9) 0.28856(9) 0.0168(3) Uani 1 1 d D U . . .
C012 C 0.55506(13) 0.01787(10) 0.32376(9) 0.0187(3) Uani 1 1 d . U . . .
H012 H 0.6244 -0.0028 0.3124 0.022 Uiso 1 1 calc R U . . .
C013 C 0.48311(14) -0.02759(10) 0.37479(10) 0.0224(4) Uani 1 1 d . U . . .
C014 C 0.38046(15) -0.00004(11) 0.39201(11) 0.0270(4) Uani 1 1 d . U . . .
H014 H 0.3307 -0.0310 0.4263 0.032 Uiso 1 1 calc R U . . .
C015 C 0.35263(14) 0.07416(11) 0.35756(11) 0.0269(4) Uani 1 1 d . U . . .
C016 C 0.42579(14) 0.11965(10) 0.30808(10) 0.0215(4) Uani 1 1 d . U . . .
H016 H 0.4050 0.1707 0.2867 0.026 Uiso 1 1 calc R U . . .
C017 C 0.51889(16) -0.10575(11) 0.41372(11) 0.0299(4) Uani 1 1 d . U . . .
F111 F 0.43785(11) -0.15251(7) 0.44098(8) 0.0498(4) Uani 1 1 d . U . . .
F112 F 0.57777(15) -0.10156(9) 0.47045(9) 0.0663(5) Uani 1 1 d . U . . .
F113 F 0.58142(9) -0.14372(6) 0.36678(7) 0.0343(3) Uani 1 1 d . U . . .
C018 C 0.24217(18) 0.10693(12) 0.37374(15) 0.0432(6) Uani 1 1 d D U . . .
F121 F 0.2329(6) 0.1568(5) 0.4163(4) 0.064(2) Uani 0.525(9) 1 d D U P B 1
F122 F 0.1671(2) 0.05442(18) 0.3920(4) 0.0586(17) Uani 0.525(9) 1 d D U P B 1
F123 F 0.2037(4) 0.1489(4) 0.3058(2) 0.0667(16) Uani 0.525(9) 1 d D U P B 1
F124 F 0.2505(7) 0.1736(4) 0.3968(5) 0.068(2) Uani 0.475(9) 1 d D U P B 2
F125 F 0.2006(6) 0.0670(3) 0.4468(5) 0.100(3) Uani 0.475(9) 1 d D U P B 2
F126 F 0.1826(4) 0.1081(7) 0.3284(6) 0.105(4) Uani 0.475(9) 1 d D U P B 2
C021 C 0.70836(12) 0.10270(9) 0.18927(9) 0.0155(3) Uani 1 1 d D U . . .
C022 C 0.81463(13) 0.12643(10) 0.17267(9) 0.0180(3) Uani 1 1 d . U . . .
H022 H 0.8366 0.1688 0.1927 0.022 Uiso 1 1 calc R U . . .
C023 C 0.88878(13) 0.08976(10) 0.12771(9) 0.0194(3) Uani 1 1 d . U . . .
C024 C 0.86015(13) 0.02782(10) 0.09708(9) 0.0191(3) Uani 1 1 d . U . . .
H024 H 0.9110 0.0023 0.0671 0.023 Uiso 1 1 calc R U . . .
C025 C 0.75517(14) 0.00414(10) 0.11151(9) 0.0195(3) Uani 1 1 d . U . . .
C026 C 0.68124(13) 0.04098(9) 0.15660(9) 0.0172(3) Uani 1 1 d . U . . .
H026 H 0.6099 0.0235 0.1654 0.021 Uiso 1 1 calc R U . . .
C027 C 1.00056(14) 0.11854(12) 0.11173(11) 0.0273(4) Uani 1 1 d D U . . .
F211 F 1.0421(3) 0.1241(3) 0.1750(2) 0.0466(10) Uani 0.673(15) 1 d D U P C 1
F212 F 1.0098(9) 0.1835(5) 0.0652(6) 0.0637(17) Uani 0.673(15) 1 d D U P C 1
F213 F 1.0665(4) 0.0682(3) 0.0814(3) 0.0659(15) Uani 0.673(15) 1 d D U P C 1
F214 F 1.0736(7) 0.0671(5) 0.1021(8) 0.065(3) Uani 0.327(15) 1 d D U P C 2
F215 F 1.0322(9) 0.1580(14) 0.1625(9) 0.110(4) Uani 0.327(15) 1 d D U P C 2
F216 F 1.008(2) 0.1724(12) 0.0521(12) 0.083(6) Uani 0.327(15) 1 d D U P C 2
C028 C 0.72171(17) -0.06227(12) 0.07922(12) 0.0341(5) Uani 1 1 d D U . . .
F221 F 0.7843(5) -0.1189(3) 0.0834(4) 0.100(3) Uani 0.509(5) 1 d D U P D 1
F222 F 0.7247(3) -0.03902(19) -0.00071(16) 0.0571(11) Uani 0.509(5) 1 d D U P D
1
F223 F 0.6243(4) -0.0794(4) 0.0940(4) 0.105(3) Uani 0.509(5) 1 d D U P D 1
F224 F 0.6955(3) -0.12367(17) 0.14105(18) 0.0514(10) Uani 0.491(5) 1 d D U P D
2
F225 F 0.7971(4) -0.0957(3) 0.0444(4) 0.092(3) Uani 0.491(5) 1 d D U P D 2
F226 F 0.6354(4) -0.0534(2) 0.0500(3) 0.082(2) Uani 0.491(5) 1 d D U P D 2
C031 C 0.6763(14) 0.1837(7) 0.3025(8) 0.0151(16) Uani 0.575(2) 1 d D U P E 1
C032 C 0.7513(15) 0.1400(8) 0.3476(9) 0.0164(17) Uani 0.575(2) 1 d D U P E 1
H032 H 0.7764 0.0921 0.3350 0.020 Uiso 0.575(2) 1 calc R U P E 1
C033 C 0.7904(11) 0.1630(5) 0.4089(6) 0.0184(14) Uani 0.575(2) 1 d D U P E 1
C034 C 0.7556(4) 0.2323(3) 0.4307(3) 0.0199(10) Uani 0.575(2) 1 d D U P E 1
H034 H 0.7818 0.2481 0.4730 0.024 Uiso 0.575(2) 1 calc R U P E 1
C035 C 0.6820(3) 0.2773(2) 0.3893(2) 0.0182(8) Uani 0.575(2) 1 d D U P E 1
C036 C 0.6416(6) 0.2540(4) 0.3284(3) 0.0183(12) Uani 0.575(2) 1 d D U P E 1
H036 H 0.5888 0.2857 0.3027 0.022 Uiso 0.575(2) 1 calc R U P E 1
C037 C 0.8722(9) 0.1149(6) 0.4515(7) 0.030(2) Uani 0.575(2) 1 d D U P E 1
F311 F 0.8449(7) 0.1050(4) 0.5266(5) 0.0403(15) Uani 0.575(2) 1 d D U P E 1
F312 F 0.9691(7) 0.1483(6) 0.4401(5) 0.0397(16) Uani 0.575(2) 1 d D U P E 1
F313 F 0.8880(3) 0.0473(3) 0.4311(2) 0.0530(11) Uani 0.575(2) 1 d D U P E 1
C038 C 0.6481(3) 0.3535(2) 0.4108(2) 0.0243(7) Uani 0.575(2) 1 d D U P E 1
F321 F 0.61004(16) 0.34721(12) 0.48240(12) 0.0391(6) Uani 0.575(2) 1 d D U P E
1
F322 F 0.7291(8) 0.4030(7) 0.3981(7) 0.0413(17) Uani 0.575(2) 1 d D U P E 1
F323 F 0.5719(4) 0.3894(3) 0.3691(3) 0.0553(14) Uani 0.575(2) 1 d D U P E 1
C041 C 0.5723(14) 0.2172(8) 0.1722(10) 0.0178(17) Uani 0.575(2) 1 d D U P E 1
C042 C 0.6189(6) 0.2881(4) 0.1501(4) 0.0190(12) Uani 0.575(2) 1 d D U P E 1
H042 H 0.6767 0.3002 0.1757 0.023 Uiso 0.575(2) 1 calc R U P E 1
C043 C 0.5827(5) 0.3424(3) 0.0909(3) 0.0256(11) Uani 0.575(2) 1 d D U P E 1
C044 C 0.4993(7) 0.3270(4) 0.0511(5) 0.0238(14) Uani 0.575(2) 1 d D U P E 1
H044 H 0.4762 0.3636 0.0099 0.029 Uiso 0.575(2) 1 calc R U P E 1
C045 C 0.4513(6) 0.2565(5) 0.0739(5) 0.0194(14) Uani 0.575(2) 1 d D U P E 1
C046 C 0.4884(7) 0.2020(7) 0.1333(7) 0.0158(12) Uani 0.575(2) 1 d D U P E 1
H046 H 0.4550 0.1535 0.1472 0.019 Uiso 0.575(2) 1 calc R U P E 1
C047 C 0.6370(4) 0.4198(3) 0.0702(4) 0.0431(11) Uani 0.575(2) 1 d D U P E 1
F411 F 0.7391(7) 0.4102(5) 0.0501(6) 0.0496(15) Uani 0.575(2) 1 d D U P E 1
F412 F 0.5935(3) 0.4691(2) 0.0199(4) 0.0992(19) Uani 0.575(2) 1 d D U P E 1
F413 F 0.6399(3) 0.45375(18) 0.1319(3) 0.0936(13) Uani 0.575(2) 1 d D U P E 1
C048 C 0.3656(4) 0.2343(3) 0.0310(3) 0.0299(12) Uani 0.575(2) 1 d D U P E 1
F421 F 0.3062(3) 0.29500(16) 0.0022(2) 0.0658(10) Uani 0.575(2) 1 d D U P E 1
F422 F 0.3020(5) 0.1816(4) 0.0704(4) 0.071(2) Uani 0.575(2) 1 d D U P E 1
F423 F 0.4057(3) 0.20611(18) -0.03013(16) 0.0583(8) Uani 0.575(2) 1 d D U P E 1
C051 C 0.5624(19) 0.2094(11) 0.1703(14) 0.017(2) Uani 0.425(2) 1 d D U P E 2
C052 C 0.6153(8) 0.2769(6) 0.1300(5) 0.0174(16) Uani 0.425(2) 1 d D U P E 2
H052 H 0.6821 0.2885 0.1452 0.021 Uiso 0.425(2) 1 calc R U P E 2
C053 C 0.5744(7) 0.3265(4) 0.0699(4) 0.0153(12) Uani 0.425(2) 1 d D U P E 2
C054 C 0.4793(9) 0.3087(6) 0.0447(7) 0.0170(16) Uani 0.425(2) 1 d D U P E 2
H054 H 0.4494 0.3431 0.0048 0.020 Uiso 0.425(2) 1 calc R U P E 2
C055 C 0.4279(8) 0.2416(7) 0.0771(8) 0.0164(16) Uani 0.425(2) 1 d D U P E 2
C056 C 0.4670(11) 0.1933(10) 0.1392(10) 0.0158(12) Uani 0.425(2) 1 d D U P E 2
H056 H 0.4291 0.1482 0.1617 0.019 Uiso 0.425(2) 1 calc R U P E 2
C057 C 0.6316(4) 0.3988(3) 0.0355(3) 0.0245(11) Uani 0.425(2) 1 d D U P E 2
F511 F 0.7374(8) 0.3925(7) 0.0362(8) 0.056(3) Uani 0.425(2) 1 d D U P E 2
F512 F 0.5980(4) 0.4593(2) 0.0695(3) 0.0460(11) Uani 0.425(2) 1 d D U P E 2
F513 F 0.6182(3) 0.4216(2) -0.03650(19) 0.0571(11) Uani 0.425(2) 1 d D U P E 2
C058 C 0.3252(6) 0.2238(5) 0.0496(5) 0.0299(17) Uani 0.425(2) 1 d D U P E 2
F521 F 0.2482(3) 0.2742(2) 0.0606(3) 0.0592(12) Uani 0.425(2) 1 d D U P E 2
F522 F 0.2896(7) 0.1547(3) 0.0791(5) 0.0407(12) Uani 0.425(2) 1 d D U P E 2
F523 F 0.3371(4) 0.2278(2) -0.02734(19) 0.0554(11) Uani 0.425(2) 1 d D U P E 2
C061 C 0.671(2) 0.1934(10) 0.2965(12) 0.020(2) Uani 0.425(2) 1 d D U P E 2
C062 C 0.7407(19) 0.1474(11) 0.3410(12) 0.015(2) Uani 0.425(2) 1 d D U P E 2
H062 H 0.7575 0.0964 0.3328 0.018 Uiso 0.425(2) 1 calc R U P E 2
C063 C 0.7864(15) 0.1754(7) 0.3981(9) 0.024(2) Uani 0.425(2) 1 d D U P E 2
C064 C 0.7682(6) 0.2526(4) 0.4068(4) 0.0234(14) Uani 0.425(2) 1 d D U P E 2
H064 H 0.8010 0.2732 0.4438 0.028 Uiso 0.425(2) 1 calc R U P E 2
C065 C 0.7006(5) 0.2974(3) 0.3593(3) 0.0228(11) Uani 0.425(2) 1 d D U P E 2
C066 C 0.6529(8) 0.2671(5) 0.3043(4) 0.0164(15) Uani 0.425(2) 1 d D U P E 2
H066 H 0.6071 0.2991 0.2723 0.020 Uiso 0.425(2) 1 calc R U P E 2
C067 C 0.8544(12) 0.1217(8) 0.4496(9) 0.027(2) Uani 0.425(2) 1 d D U P E 2
F611 F 0.8363(11) 0.1285(5) 0.5221(6) 0.0395(19) Uani 0.425(2) 1 d D U P E 2
F612 F 0.9580(9) 0.1316(7) 0.4316(8) 0.044(2) Uani 0.425(2) 1 d D U P E 2
F613 F 0.8410(4) 0.0432(3) 0.4528(3) 0.0401(11) Uani 0.425(2) 1 d D U P E 2
C068 C 0.6786(5) 0.3810(3) 0.3653(4) 0.0374(12) Uani 0.425(2) 1 d D U P E 2
F621 F 0.5811(5) 0.3931(5) 0.3948(5) 0.065(2) Uani 0.425(2) 1 d D U P E 2
F622 F 0.6798(3) 0.42777(18) 0.2946(2) 0.0591(10) Uani 0.425(2) 1 d D U P E 2
F623 F 0.7470(12) 0.4094(9) 0.4037(10) 0.0374(19) Uani 0.425(2) 1 d D U P E 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
I1 Cu1 2.4904(2) . ?
I1 Cu2 2.5060(2) . ?
Cu1 N1 2.0812(13) . ?
Cu1 N2 2.1395(14) . ?
Cu1 N3 2.2153(13) . ?
N1 C12 1.347(2) . ?
N1 C16 1.350(2) . ?
C11 N3 1.488(2) . ?
C11 C12 1.521(2) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C13 1.386(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.513(2) . ?
C17 N4 1.480(2) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
N2 C26 1.342(2) . ?
N2 C22 1.352(2) . ?
C21 N3 1.488(2) . ?
C21 C22 1.512(2) . ?
C21 H212 0.9900 . ?
C21 H211 0.9900 . ?
C22 C23 1.384(2) . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.513(2) . ?
C27 N4 1.477(2) . ?
C27 H272 0.9900 . ?
C27 H271 0.9900 . ?
N3 C31 1.524(2) . ?
C31 C33 1.532(2) . ?
C31 C32 1.535(2) . ?
C31 C34 1.537(2) . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C32 H321 0.9800 . ?
C33 H332 0.9800 . ?
C33 H333 0.9800 . ?
C33 H331 0.9800 . ?
C34 H341 0.9800 . ?
C34 H342 0.9800 . ?
C34 H343 0.9800 . ?
N4 C41 1.509(2) . ?
C41 C42 1.533(3) . ?
C41 C44 1.534(2) . ?
C41 C43 1.534(3) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C43 H431 0.9800 . ?
C44 H443 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
Cu2 N52 2.080(9) . ?
Cu2 N61 2.116(8) . ?
Cu2 N51 2.122(7) . ?
Cu2 N62 2.150(9) . ?
Cu2 N7 2.2260(14) . ?
N51 C521 1.355(8) . ?
N51 C561 1.356(8) . ?
C511 C521 1.511(9) . ?
C511 N7 1.526(10) . ?
C511 H512 0.9900 . ?
C511 H511 0.9900 . ?
C521 C531 1.376(9) . ?
C531 C541 1.388(8) . ?
C531 H531 0.9500 . ?
C541 C551 1.376(7) . ?
C541 H541 0.9500 . ?
C551 C561 1.389(10) . ?
C551 H551 0.9500 . ?
C561 C571 1.515(9) . ?
C571 N8 1.515(10) . ?
C571 H571 0.9900 . ?
C571 H572 0.9900 . ?
N61 C661 1.344(8) . ?
N61 C621 1.349(8) . ?
C611 N7 1.471(11) . ?
C611 C621 1.518(9) . ?
C611 H612 0.9900 . ?
C611 H611 0.9900 . ?
C621 C631 1.389(8) . ?
C631 C641 1.386(8) . ?
C631 H631 0.9500 . ?
C641 C651 1.384(8) . ?
C641 H641 0.9500 . ?
C651 C661 1.387(8) . ?
C651 H651 0.9500 . ?
C661 C671 1.511(8) . ?
C671 N8 1.447(12) . ?
C671 H672 0.9900 . ?
C671 H671 0.9900 . ?
N52 C562 1.342(10) . ?
N52 C522 1.347(10) . ?
C512 N7 1.439(13) . ?
C512 C522 1.523(10) . ?
C512 H513 0.9900 . ?
C512 H514 0.9900 . ?
C522 C532 1.393(10) . ?
C532 C542 1.388(9) . ?
C532 H532 0.9500 . ?
C542 C552 1.381(9) . ?
C542 H542 0.9500 . ?
C552 C562 1.386(10) . ?
C552 H552 0.9500 . ?
C562 C572 1.511(10) . ?
C572 N8 1.430(14) . ?
C572 H573 0.9900 . ?
C572 H574 0.9900 . ?
N62 C662 1.347(10) . ?
N62 C622 1.358(10) . ?
C612 C622 1.512(11) . ?
C612 N7 1.524(14) . ?
C612 H614 0.9900 . ?
C612 H613 0.9900 . ?
C622 C632 1.378(10) . ?
C632 C642 1.386(10) . ?
C632 H632 0.9500 . ?
C642 C652 1.382(9) . ?
C642 H642 0.9500 . ?
C652 C662 1.386(10) . ?
C652 H652 0.9500 . ?
C662 C672 1.509(10) . ?
C672 N8 1.538(14) . ?
C672 H674 0.9900 . ?
C672 H673 0.9900 . ?
N7 C71 1.528(2) . ?
C71 C73 1.530(2) . ?
C71 C74 1.535(2) . ?
C71 C72 1.544(2) . ?
C72 H722 0.9800 . ?
C72 H723 0.9800 . ?
C72 H721 0.9800 . ?
C73 H732 0.9800 . ?
C73 H733 0.9800 . ?
C73 H731 0.9800 . ?
C74 H741 0.9800 . ?
C74 H742 0.9800 . ?
C74 H743 0.9800 . ?
N8 C81 1.500(2) . ?
C81 C82 1.533(3) . ?
C81 C84 1.535(3) . ?
C81 C83 1.537(3) . ?
C82 H821 0.9800 . ?
C82 H822 0.9800 . ?
C82 H823 0.9800 . ?
C83 H833 0.9800 . ?
C83 H831 0.9800 . ?
C83 H832 0.9800 . ?
C84 H843 0.9800 . ?
C84 H841 0.9800 . ?
C84 H842 0.9800 . ?
B1 C061 1.629(10) . ?
B1 C041 1.641(8) . ?
B1 C011 1.642(2) . ?
B1 C021 1.643(2) . ?
B1 C051 1.644(10) . ?
B1 C031 1.652(7) . ?
C011 C012 1.398(2) . ?
C011 C016 1.402(2) . ?
C012 C013 1.392(2) . ?
C012 H012 0.9500 . ?
C013 C014 1.388(3) . ?
C013 C017 1.501(3) . ?
C014 C015 1.389(3) . ?
C014 H014 0.9500 . ?
C015 C016 1.388(3) . ?
C015 C018 1.506(3) . ?
C016 H016 0.9500 . ?
C017 F112 1.335(2) . ?
C017 F111 1.336(2) . ?
C017 F113 1.349(2) . ?
C018 F126 1.159(6) . ?
C018 F121 1.265(6) . ?
C018 F122 1.327(4) . ?
C018 F124 1.330(7) . ?
C018 F123 1.427(5) . ?
C018 F125 1.436(6) . ?
C021 C026 1.399(2) . ?
C021 C022 1.406(2) . ?
C022 C023 1.394(2) . ?
C022 H022 0.9500 . ?
C023 C024 1.387(3) . ?
C023 C027 1.499(2) . ?
C024 C025 1.388(2) . ?
C024 H024 0.9500 . ?
C025 C026 1.395(2) . ?
C025 C028 1.494(3) . ?
C026 H026 0.9500 . ?
C027 F214 1.287(8) . ?
C027 F212 1.292(7) . ?
C027 F216 1.297(14) . ?
C027 F211 1.321(4) . ?
C027 F213 1.344(4) . ?
C027 F215 1.347(9) . ?
C028 F221 1.242(4) . ?
C028 F226 1.244(4) . ?
C028 F223 1.266(4) . ?
C028 F225 1.271(4) . ?
C028 F222 1.421(4) . ?
C028 F224 1.428(4) . ?
C031 C032 1.416(12) . ?
C031 C036 1.442(11) . ?
C032 C033 1.384(12) . ?
C032 H032 0.9500 . ?
C033 C034 1.394(9) . ?
C033 C037 1.488(10) . ?
C034 C035 1.379(7) . ?
C034 H034 0.9500 . ?
C035 C036 1.387(8) . ?
C035 C038 1.502(5) . ?
C036 H036 0.9500 . ?
C037 F313 1.314(11) . ?
C037 F311 1.344(13) . ?
C037 F312 1.358(12) . ?
C038 F321 1.319(5) . ?
C038 F323 1.341(6) . ?
C038 F322 1.345(10) . ?
C041 C042 1.380(13) . ?
C041 C046 1.383(11) . ?
C042 C043 1.395(9) . ?
C042 H042 0.9500 . ?
C043 C044 1.391(7) . ?
C043 C047 1.520(7) . ?
C044 C045 1.382(7) . ?
C044 H044 0.9500 . ?
C045 C046 1.404(10) . ?
C045 C048 1.492(7) . ?
C046 H046 0.9500 . ?
C047 F412 1.283(6) . ?
C047 F411 1.314(10) . ?
C047 F413 1.361(8) . ?
C048 F422 1.310(6) . ?
C048 F421 1.334(6) . ?
C048 F423 1.338(6) . ?
C051 C052 1.430(16) . ?
C051 C056 1.434(16) . ?
C052 C053 1.389(12) . ?
C052 H052 0.9500 . ?
C053 C054 1.389(9) . ?
C053 C057 1.493(8) . ?
C054 C055 1.378(9) . ?
C054 H054 0.9500 . ?
C055 C056 1.394(14) . ?
C055 C058 1.492(10) . ?
C056 H056 0.9500 . ?
C057 F513 1.312(6) . ?
C057 F511 1.332(12) . ?
C057 F512 1.358(7) . ?
C058 F521 1.314(8) . ?
C058 F522 1.316(8) . ?
C058 F523 1.371(9) . ?
C061 C066 1.343(16) . ?
C061 C062 1.379(16) . ?
C062 C063 1.401(16) . ?
C062 H062 0.9500 . ?
C063 C064 1.407(13) . ?
C063 C067 1.502(13) . ?
C064 C065 1.385(9) . ?
C064 H064 0.9500 . ?
C065 C066 1.402(11) . ?
C065 C068 1.512(7) . ?
C066 H066 0.9500 . ?
C067 F612 1.324(14) . ?
C067 F611 1.332(16) . ?
C067 F613 1.393(14) . ?
C068 F621 1.313(8) . ?
C068 F623 1.323(11) . ?
C068 F622 1.384(7) . ?

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
Cu1 I1 Cu2 113.152(8) . . ?
N1 Cu1 N2 80.12(5) . . ?
N1 Cu1 N3 82.94(5) . . ?
N2 Cu1 N3 81.79(5) . . ?
N1 Cu1 I1 131.21(4) . . ?
N2 Cu1 I1 130.18(4) . . ?
N3 Cu1 I1 131.56(3) . . ?
C12 N1 C16 119.07(13) . . ?
C12 N1 Cu1 113.27(10) . . ?
C16 N1 Cu1 123.88(10) . . ?
N3 C11 C12 114.56(12) . . ?
N3 C11 H111 108.6 . . ?
C12 C11 H111 108.6 . . ?
N3 C11 H112 108.6 . . ?
C12 C11 H112 108.6 . . ?
H111 C11 H112 107.6 . . ?
N1 C12 C13 121.78(15) . . ?
N1 C12 C11 117.75(13) . . ?
C13 C12 C11 120.47(14) . . ?
C12 C13 C14 119.25(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.88(16) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.29(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.51(14) . . ?
N1 C16 C17 117.64(14) . . ?
C15 C16 C17 120.84(14) . . ?
N4 C17 C16 111.55(13) . . ?
N4 C17 H171 109.3 . . ?
C16 C17 H171 109.3 . . ?
N4 C17 H172 109.3 . . ?
C16 C17 H172 109.3 . . ?
H171 C17 H172 108.0 . . ?
C26 N2 C22 118.77(14) . . ?
C26 N2 Cu1 120.00(11) . . ?
C22 N2 Cu1 110.24(10) . . ?
N3 C21 C22 111.04(13) . . ?
N3 C21 H212 109.4 . . ?
C22 C21 H212 109.4 . . ?
N3 C21 H211 109.4 . . ?
C22 C21 H211 109.4 . . ?
H212 C21 H211 108.0 . . ?
N2 C22 C23 122.53(15) . . ?
N2 C22 C21 114.79(14) . . ?
C23 C22 C21 122.59(15) . . ?
C22 C23 C24 118.42(16) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 119.30(16) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.08(16) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 121.84(15) . . ?
N2 C26 C27 117.23(14) . . ?
C25 C26 C27 120.87(15) . . ?
N4 C27 C26 112.22(13) . . ?
N4 C27 H272 109.2 . . ?
C26 C27 H272 109.2 . . ?
N4 C27 H271 109.2 . . ?
C26 C27 H271 109.2 . . ?
H272 C27 H271 107.9 . . ?
C11 N3 C21 109.27(12) . . ?
C11 N3 C31 111.87(12) . . ?
C21 N3 C31 112.28(12) . . ?
C11 N3 Cu1 104.99(9) . . ?
C21 N3 Cu1 102.59(9) . . ?
C31 N3 Cu1 115.17(9) . . ?
N3 C31 C33 109.09(13) . . ?
N3 C31 C32 112.09(13) . . ?
C33 C31 C32 109.95(14) . . ?
N3 C31 C34 109.06(13) . . ?
C33 C31 C34 107.77(14) . . ?
C32 C31 C34 108.79(14) . . ?
C31 C32 H322 109.5 . . ?
C31 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C31 C32 H321 109.5 . . ?
H322 C32 H321 109.5 . . ?
H323 C32 H321 109.5 . . ?
C31 C33 H332 109.5 . . ?
C31 C33 H333 109.5 . . ?
H332 C33 H333 109.5 . . ?
C31 C33 H331 109.5 . . ?
H332 C33 H331 109.5 . . ?
H333 C33 H331 109.5 . . ?
C31 C34 H341 109.5 . . ?
C31 C34 H342 109.5 . . ?
H341 C34 H342 109.5 . . ?
C31 C34 H343 109.5 . . ?
H341 C34 H343 109.5 . . ?
H342 C34 H343 109.5 . . ?
C27 N4 C17 110.00(12) . . ?
C27 N4 C41 112.50(13) . . ?
C17 N4 C41 113.37(13) . . ?
N4 C41 C42 109.69(14) . . ?
N4 C41 C44 112.17(13) . . ?
C42 C41 C44 108.86(17) . . ?
N4 C41 C43 108.40(15) . . ?
C42 C41 C43 107.13(16) . . ?
C44 C41 C43 110.46(15) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C43 H431 109.5 . . ?
H432 C43 H431 109.5 . . ?
H433 C43 H431 109.5 . . ?
C41 C44 H443 109.5 . . ?
C41 C44 H441 109.5 . . ?
H443 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H443 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
N61 Cu2 N51 80.1(5) . . ?
N52 Cu2 N62 80.3(6) . . ?
N52 Cu2 N7 83.8(3) . . ?
N61 Cu2 N7 85.6(3) . . ?
N51 Cu2 N7 81.8(3) . . ?
N62 Cu2 N7 80.7(3) . . ?
N52 Cu2 I1 132.4(5) . . ?
N61 Cu2 I1 130.9(4) . . ?
N51 Cu2 I1 135.3(4) . . ?
N62 Cu2 I1 135.5(5) . . ?
N7 Cu2 I1 125.08(4) . . ?
C521 N51 C561 117.0(8) . . ?
C521 N51 Cu2 113.9(6) . . ?
C561 N51 Cu2 124.7(7) . . ?
C521 C511 N7 113.7(9) . . ?
C521 C511 H512 108.8 . . ?
N7 C511 H512 108.8 . . ?
C521 C511 H511 108.8 . . ?
N7 C511 H511 108.8 . . ?
H512 C511 H511 107.7 . . ?
N51 C521 C531 122.5(8) . . ?
N51 C521 C511 115.0(8) . . ?
C531 C521 C511 122.4(8) . . ?
C521 C531 C541 119.4(6) . . ?
C521 C531 H531 120.3 . . ?
C541 C531 H531 120.3 . . ?
C551 C541 C531 119.3(6) . . ?
C551 C541 H541 120.3 . . ?
C531 C541 H541 120.3 . . ?
C541 C551 C561 118.1(7) . . ?
C541 C551 H551 121.0 . . ?
C561 C551 H551 121.0 . . ?
N51 C561 C551 123.5(8) . . ?
N51 C561 C571 117.6(8) . . ?
C551 C561 C571 118.2(8) . . ?
N8 C571 C561 110.0(11) . . ?
N8 C571 H571 109.7 . . ?
C561 C571 H571 109.7 . . ?
N8 C571 H572 109.7 . . ?
C561 C571 H572 109.7 . . ?
H571 C571 H572 108.2 . . ?
C661 N61 C621 120.0(8) . . ?
C661 N61 Cu2 125.8(7) . . ?
C621 N61 Cu2 108.6(6) . . ?
N7 C611 C621 117.4(9) . . ?
N7 C611 H612 108.0 . . ?
C621 C611 H612 108.0 . . ?
N7 C611 H611 108.0 . . ?
C621 C611 H611 108.0 . . ?
H612 C611 H611 107.2 . . ?
N61 C621 C631 121.2(7) . . ?
N61 C621 C611 118.6(7) . . ?
C631 C621 C611 120.2(8) . . ?
C641 C631 C621 119.2(6) . . ?
C641 C631 H631 120.4 . . ?
C621 C631 H631 120.4 . . ?
C651 C641 C631 118.8(6) . . ?
C651 C641 H641 120.6 . . ?
C631 C641 H641 120.6 . . ?
C641 C651 C661 119.7(7) . . ?
C641 C651 H651 120.1 . . ?
C661 C651 H651 120.1 . . ?
N61 C661 C651 120.9(7) . . ?
N61 C661 C671 118.7(8) . . ?
C651 C661 C671 120.3(8) . . ?
N8 C671 C661 109.2(10) . . ?
N8 C671 H672 109.8 . . ?
C661 C671 H672 109.8 . . ?
N8 C671 H671 109.8 . . ?
C661 C671 H671 109.8 . . ?
H672 C671 H671 108.3 . . ?
C562 N52 C522 120.9(10) . . ?
C562 N52 Cu2 122.8(9) . . ?
C522 N52 Cu2 110.5(8) . . ?
N7 C512 C522 115.2(10) . . ?
N7 C512 H513 108.5 . . ?
C522 C512 H513 108.5 . . ?
N7 C512 H514 108.5 . . ?
C522 C512 H514 108.5 . . ?
H513 C512 H514 107.5 . . ?
N52 C522 C532 120.6(9) . . ?
N52 C522 C512 120.0(9) . . ?
C532 C522 C512 119.1(10) . . ?
C542 C532 C522 118.2(8) . . ?
C542 C532 H532 120.9 . . ?
C522 C532 H532 120.9 . . ?
C552 C542 C532 118.8(7) . . ?
C552 C542 H542 120.6 . . ?
C532 C542 H542 120.6 . . ?
C542 C552 C562 121.1(9) . . ?
C542 C552 H552 119.4 . . ?
C562 C552 H552 119.4 . . ?
N52 C562 C552 118.3(10) . . ?
N52 C562 C572 118.9(9) . . ?
C552 C562 C572 122.5(10) . . ?
N8 C572 C562 110.9(14) . . ?
N8 C572 H573 109.5 . . ?
C562 C572 H573 109.5 . . ?
N8 C572 H574 109.5 . . ?
C562 C572 H574 109.5 . . ?
H573 C572 H574 108.0 . . ?
C662 N62 C622 116.8(10) . . ?
C662 N62 Cu2 124.0(9) . . ?
C622 N62 Cu2 111.2(8) . . ?
C622 C612 N7 108.6(11) . . ?
C622 C612 H614 110.0 . . ?
N7 C612 H614 110.0 . . ?
C622 C612 H613 110.0 . . ?
N7 C612 H613 110.0 . . ?
H614 C612 H613 108.3 . . ?
N62 C622 C632 123.2(10) . . ?
N62 C622 C612 114.0(10) . . ?
C632 C622 C612 122.7(10) . . ?
C622 C632 C642 118.8(8) . . ?
C622 C632 H632 120.6 . . ?
C642 C632 H632 120.6 . . ?
C652 C642 C632 119.1(8) . . ?
C652 C642 H642 120.4 . . ?
C632 C642 H642 120.4 . . ?
C642 C652 C662 118.6(8) . . ?
C642 C652 H652 120.7 . . ?
C662 C652 H652 120.7 . . ?
N62 C662 C652 123.3(9) . . ?
N62 C662 C672 116.5(10) . . ?
C652 C662 C672 120.1(10) . . ?
C662 C672 N8 111.7(12) . . ?
C662 C672 H674 109.3 . . ?
N8 C672 H674 109.3 . . ?
C662 C672 H673 109.3 . . ?
N8 C672 H673 109.3 . . ?
H674 C672 H673 107.9 . . ?
C512 N7 C612 110.9(9) . . ?
C611 N7 C511 109.2(7) . . ?
C512 N7 C71 111.4(6) . . ?
C611 N7 C71 114.0(5) . . ?
C612 N7 C71 108.2(5) . . ?
C511 N7 C71 110.2(5) . . ?
C512 N7 Cu2 104.7(5) . . ?
C611 N7 Cu2 100.5(4) . . ?
C612 N7 Cu2 102.8(6) . . ?
C511 N7 Cu2 103.5(4) . . ?
C71 N7 Cu2 118.41(10) . . ?
N7 C71 C73 109.44(13) . . ?
N7 C71 C74 109.53(14) . . ?
C73 C71 C74 107.21(15) . . ?
N7 C71 C72 111.52(14) . . ?
C73 C71 C72 109.37(14) . . ?
C74 C71 C72 109.67(14) . . ?
C71 C72 H722 109.5 . . ?
C71 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
C71 C72 H721 109.5 . . ?
H722 C72 H721 109.5 . . ?
H723 C72 H721 109.5 . . ?
C71 C73 H732 109.5 . . ?
C71 C73 H733 109.5 . . ?
H732 C73 H733 109.5 . . ?
C71 C73 H731 109.5 . . ?
H732 C73 H731 109.5 . . ?
H733 C73 H731 109.5 . . ?
C71 C74 H741 109.5 . . ?
C71 C74 H742 109.5 . . ?
H741 C74 H742 109.5 . . ?
C71 C74 H743 109.5 . . ?
H741 C74 H743 109.5 . . ?
H742 C74 H743 109.5 . . ?
C572 N8 C81 116.0(5) . . ?
C671 N8 C81 113.0(5) . . ?
C671 N8 C571 110.7(7) . . ?
C81 N8 C571 115.6(5) . . ?
C572 N8 C672 107.8(9) . . ?
C81 N8 C672 118.4(6) . . ?
N8 C81 C82 109.64(14) . . ?
N8 C81 C84 112.26(15) . . ?
C82 C81 C84 109.53(17) . . ?
N8 C81 C83 108.11(15) . . ?
C82 C81 C83 106.26(16) . . ?
C84 C81 C83 110.84(15) . . ?
C81 C82 H821 109.5 . . ?
C81 C82 H822 109.5 . . ?
H821 C82 H822 109.5 . . ?
C81 C82 H823 109.5 . . ?
H821 C82 H823 109.5 . . ?
H822 C82 H823 109.5 . . ?
C81 C83 H833 109.5 . . ?
C81 C83 H831 109.5 . . ?
H833 C83 H831 109.5 . . ?
C81 C83 H832 109.5 . . ?
H833 C83 H832 109.5 . . ?
H831 C83 H832 109.5 . . ?
C81 C84 H843 109.5 . . ?
C81 C84 H841 109.5 . . ?
H843 C84 H841 109.5 . . ?
C81 C84 H842 109.5 . . ?
H843 C84 H842 109.5 . . ?
H841 C84 H842 109.5 . . ?
C061 B1 C011 105.4(10) . . ?
C041 B1 C011 115.3(6) . . ?
C061 B1 C021 112.8(9) . . ?
C041 B1 C021 104.0(9) . . ?
C011 B1 C021 112.35(13) . . ?
C061 B1 C051 113.3(10) . . ?
C011 B1 C051 109.9(8) . . ?
C021 B1 C051 103.2(12) . . ?
C041 B1 C031 113.9(8) . . ?
C011 B1 C031 101.9(7) . . ?
C021 B1 C031 109.6(6) . . ?
C012 C011 C016 115.61(15) . . ?
C012 C011 B1 122.10(14) . . ?
C016 C011 B1 121.77(15) . . ?
C013 C012 C011 122.55(16) . . ?
C013 C012 H012 118.7 . . ?
C011 C012 H012 118.7 . . ?
C014 C013 C012 120.59(16) . . ?
C014 C013 C017 120.02(16) . . ?
C012 C013 C017 119.34(16) . . ?
C013 C014 C015 118.04(16) . . ?
C013 C014 H014 121.0 . . ?
C015 C014 H014 121.0 . . ?
C016 C015 C014 120.90(16) . . ?
C016 C015 C018 118.72(17) . . ?
C014 C015 C018 120.38(17) . . ?
C015 C016 C011 122.28(16) . . ?
C015 C016 H016 118.9 . . ?
C011 C016 H016 118.9 . . ?
F112 C017 F111 108.21(17) . . ?
F112 C017 F113 105.16(17) . . ?
F111 C017 F113 105.24(16) . . ?
F112 C017 C013 112.11(17) . . ?
F111 C017 C013 113.14(16) . . ?
F113 C017 C013 112.43(15) . . ?
F121 C018 F122 112.2(4) . . ?
F126 C018 F124 114.7(6) . . ?
F121 C018 F123 101.8(4) . . ?
F122 C018 F123 98.9(3) . . ?
F126 C018 F125 112.0(5) . . ?
F124 C018 F125 94.2(5) . . ?
F126 C018 C015 117.3(3) . . ?
F121 C018 C015 117.0(4) . . ?
F122 C018 C015 114.2(2) . . ?
F124 C018 C015 108.8(4) . . ?
F123 C018 C015 110.4(3) . . ?
F125 C018 C015 107.3(3) . . ?
C026 C021 C022 115.77(15) . . ?
C026 C021 B1 122.06(14) . . ?
C022 C021 B1 121.91(14) . . ?
C023 C022 C021 122.07(16) . . ?
C023 C022 H022 119.0 . . ?
C021 C022 H022 119.0 . . ?
C024 C023 C022 120.94(15) . . ?
C024 C023 C027 119.81(16) . . ?
C022 C023 C027 119.25(16) . . ?
C023 C024 C025 118.12(15) . . ?
C023 C024 H024 120.9 . . ?
C025 C024 H024 120.9 . . ?
C024 C025 C026 120.73(16) . . ?
C024 C025 C028 119.45(16) . . ?
C026 C025 C028 119.81(16) . . ?
C025 C026 C021 122.35(15) . . ?
C025 C026 H026 118.8 . . ?
C021 C026 H026 118.8 . . ?
F214 C027 F216 107.7(12) . . ?
F212 C027 F211 109.2(6) . . ?
F212 C027 F213 106.1(6) . . ?
F211 C027 F213 103.9(3) . . ?
F214 C027 F215 107.3(8) . . ?
F216 C027 F215 99.1(13) . . ?
F214 C027 C023 115.5(5) . . ?
F212 C027 C023 114.4(5) . . ?
F216 C027 C023 110.5(11) . . ?
F211 C027 C023 111.2(2) . . ?
F213 C027 C023 111.5(3) . . ?
F215 C027 C023 115.3(4) . . ?
F221 C028 F223 114.2(4) . . ?
F226 C028 F225 116.4(4) . . ?
F221 C028 F222 100.3(3) . . ?
F223 C028 F222 99.7(4) . . ?
F226 C028 F224 100.3(3) . . ?
F225 C028 F224 98.9(3) . . ?
F221 C028 C025 116.2(3) . . ?
F226 C028 C025 115.8(2) . . ?
F223 C028 C025 115.5(2) . . ?
F225 C028 C025 114.7(3) . . ?
F222 C028 C025 108.03(19) . . ?
F224 C028 C025 107.57(19) . . ?
C032 C031 C036 113.0(8) . . ?
C032 C031 B1 122.8(8) . . ?
C036 C031 B1 123.3(8) . . ?
C033 C032 C031 124.0(10) . . ?
C033 C032 H032 118.0 . . ?
C031 C032 H032 118.0 . . ?
C032 C033 C034 120.6(8) . . ?
C032 C033 C037 120.4(8) . . ?
C034 C033 C037 118.9(7) . . ?
C035 C034 C033 118.2(6) . . ?
C035 C034 H034 120.9 . . ?
C033 C034 H034 120.9 . . ?
C034 C035 C036 121.3(5) . . ?
C034 C035 C038 118.1(4) . . ?
C036 C035 C038 120.5(4) . . ?
C035 C036 C031 122.8(6) . . ?
C035 C036 H036 118.6 . . ?
C031 C036 H036 118.6 . . ?
F313 C037 F311 109.5(9) . . ?
F313 C037 F312 105.8(9) . . ?
F311 C037 F312 105.8(9) . . ?
F313 C037 C033 112.4(8) . . ?
F311 C037 C033 110.9(9) . . ?
F312 C037 C033 112.2(10) . . ?
F321 C038 F323 106.8(4) . . ?
F321 C038 F322 108.1(6) . . ?
F323 C038 F322 104.8(6) . . ?
F321 C038 C035 112.9(3) . . ?
F323 C038 C035 112.1(3) . . ?
F322 C038 C035 111.7(6) . . ?
C042 C041 C046 117.4(7) . . ?
C042 C041 B1 122.2(8) . . ?
C046 C041 B1 120.2(9) . . ?
C041 C042 C043 121.2(6) . . ?
C041 C042 H042 119.4 . . ?
C043 C042 H042 119.4 . . ?
C044 C043 C042 121.5(6) . . ?
C044 C043 C047 120.0(5) . . ?
C042 C043 C047 118.5(5) . . ?
C045 C044 C043 117.3(6) . . ?
C045 C044 H044 121.4 . . ?
C043 C044 H044 121.4 . . ?
C044 C045 C046 120.8(6) . . ?
C044 C045 C048 120.2(6) . . ?
C046 C045 C048 118.7(6) . . ?
C041 C046 C045 121.6(8) . . ?
C041 C046 H046 119.2 . . ?
C045 C046 H046 119.2 . . ?
F412 C047 F411 110.6(6) . . ?
F412 C047 F413 106.8(7) . . ?
F411 C047 F413 101.7(6) . . ?
F412 C047 C043 114.9(5) . . ?
F411 C047 C043 110.5(6) . . ?
F413 C047 C043 111.5(4) . . ?
F422 C048 F421 108.6(5) . . ?
F422 C048 F423 106.0(5) . . ?
F421 C048 F423 103.5(4) . . ?
F422 C048 C045 114.1(5) . . ?
F421 C048 C045 112.0(5) . . ?
F423 C048 C045 111.9(6) . . ?
C052 C051 C056 114.0(9) . . ?
C052 C051 B1 121.1(11) . . ?
C056 C051 B1 124.2(11) . . ?
C053 C052 C051 123.6(8) . . ?
C053 C052 H052 118.2 . . ?
C051 C052 H052 118.2 . . ?
C052 C053 C054 119.0(8) . . ?
C052 C053 C057 119.4(7) . . ?
C054 C053 C057 121.6(7) . . ?
C055 C054 C053 120.7(9) . . ?
C055 C054 H054 119.7 . . ?
C053 C054 H054 119.7 . . ?
C054 C055 C056 120.1(9) . . ?
C054 C055 C058 119.9(9) . . ?
C056 C055 C058 119.8(8) . . ?
C055 C056 C051 122.4(10) . . ?
C055 C056 H056 118.8 . . ?
C051 C056 H056 118.8 . . ?
F513 C057 F511 103.4(7) . . ?
F513 C057 F512 105.5(4) . . ?
F511 C057 F512 107.6(6) . . ?
F513 C057 C053 113.1(5) . . ?
F511 C057 C053 114.1(7) . . ?
F512 C057 C053 112.5(5) . . ?
F521 C058 F522 107.8(7) . . ?
F521 C058 F523 104.3(6) . . ?
F522 C058 F523 106.5(8) . . ?
F521 C058 C055 113.1(8) . . ?
F522 C058 C055 114.2(8) . . ?
F523 C058 C055 110.2(8) . . ?
C066 C061 C062 120.0(10) . . ?
C066 C061 B1 126.1(11) . . ?
C062 C061 B1 113.9(11) . . ?
C061 C062 C063 120.4(12) . . ?
C061 C062 H062 119.8 . . ?
C063 C062 H062 119.8 . . ?
C062 C063 C064 120.1(10) . . ?
C062 C063 C067 118.9(11) . . ?
C064 C063 C067 120.9(11) . . ?
C065 C064 C063 117.3(8) . . ?
C065 C064 H064 121.3 . . ?
C063 C064 H064 121.3 . . ?
C064 C065 C066 121.3(6) . . ?
C064 C065 C068 120.0(5) . . ?
C066 C065 C068 118.8(6) . . ?
C061 C066 C065 120.7(8) . . ?
C061 C066 H066 119.6 . . ?
C065 C066 H066 119.6 . . ?
F612 C067 F611 106.0(13) . . ?
F612 C067 F613 104.4(11) . . ?
F611 C067 F613 102.3(11) . . ?
F612 C067 C063 113.1(14) . . ?
F611 C067 C063 113.5(12) . . ?
F613 C067 C063 116.2(11) . . ?
F621 C068 F623 108.8(10) . . ?
F621 C068 F622 102.0(6) . . ?
F623 C068 F622 107.2(9) . . ?
F621 C068 C065 112.4(6) . . ?
F623 C068 C065 113.9(9) . . ?
F622 C068 C065 111.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 N1 C12 C13 -4.7(2) . . . . ?
Cu1 N1 C12 C13 -163.69(14) . . . . ?
C16 N1 C12 C11 176.10(14) . . . . ?
Cu1 N1 C12 C11 17.13(18) . . . . ?
N3 C11 C12 N1 -29.8(2) . . . . ?
N3 C11 C12 C13 150.97(16) . . . . ?
N1 C12 C13 C14 1.0(3) . . . . ?
C11 C12 C13 C14 -179.82(17) . . . . ?
C12 C13 C14 C15 2.4(3) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C12 N1 C16 C15 5.0(2) . . . . ?
Cu1 N1 C16 C15 161.63(13) . . . . ?
C12 N1 C16 C17 -173.71(14) . . . . ?
Cu1 N1 C16 C17 -17.1(2) . . . . ?
C14 C15 C16 N1 -1.7(3) . . . . ?
C14 C15 C16 C17 177.04(17) . . . . ?
N1 C16 C17 N4 105.79(16) . . . . ?
C15 C16 C17 N4 -72.9(2) . . . . ?
C26 N2 C22 C23 2.7(2) . . . . ?
Cu1 N2 C22 C23 146.84(14) . . . . ?
C26 N2 C22 C21 -173.92(14) . . . . ?
Cu1 N2 C22 C21 -29.77(17) . . . . ?
N3 C21 C22 N2 51.28(19) . . . . ?
N3 C21 C22 C23 -125.33(17) . . . . ?
N2 C22 C23 C24 -1.5(3) . . . . ?
C21 C22 C23 C24 174.88(16) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C22 N2 C26 C25 -2.1(2) . . . . ?
Cu1 N2 C26 C25 -142.75(14) . . . . ?
C22 N2 C26 C27 175.17(14) . . . . ?
Cu1 N2 C26 C27 34.56(19) . . . . ?
C24 C25 C26 N2 0.4(3) . . . . ?
C24 C25 C26 C27 -176.80(16) . . . . ?
N2 C26 C27 N4 -115.21(16) . . . . ?
C25 C26 C27 N4 62.1(2) . . . . ?
C12 C11 N3 C21 -84.87(16) . . . . ?
C12 C11 N3 C31 150.16(14) . . . . ?
C12 C11 N3 Cu1 24.57(15) . . . . ?
C22 C21 N3 C11 69.70(16) . . . . ?
C22 C21 N3 C31 -165.57(13) . . . . ?
C22 C21 N3 Cu1 -41.34(14) . . . . ?
C11 N3 C31 C33 -59.94(16) . . . . ?
C21 N3 C31 C33 176.77(13) . . . . ?
Cu1 N3 C31 C33 59.84(14) . . . . ?
C11 N3 C31 C32 62.06(18) . . . . ?
C21 N3 C31 C32 -61.22(17) . . . . ?
Cu1 N3 C31 C32 -178.16(11) . . . . ?
C11 N3 C31 C34 -177.41(13) . . . . ?
C21 N3 C31 C34 59.30(16) . . . . ?
Cu1 N3 C31 C34 -57.63(15) . . . . ?
C26 C27 N4 C17 78.81(16) . . . . ?
C26 C27 N4 C41 -153.77(13) . . . . ?
C16 C17 N4 C27 -79.83(16) . . . . ?
C16 C17 N4 C41 153.23(13) . . . . ?
C27 N4 C41 C42 -177.98(15) . . . . ?
C17 N4 C41 C42 -52.37(19) . . . . ?
C27 N4 C41 C44 -56.88(19) . . . . ?
C17 N4 C41 C44 68.74(19) . . . . ?
C27 N4 C41 C43 65.36(18) . . . . ?
C17 N4 C41 C43 -169.03(14) . . . . ?
C561 N51 C521 C531 4(3) . . . . ?
Cu2 N51 C521 C531 -153.3(16) . . . . ?
C561 N51 C521 C511 180.0(19) . . . . ?
Cu2 N51 C521 C511 23(2) . . . . ?
N7 C511 C521 N51 -40(2) . . . . ?
N7 C511 C521 C531 135.9(16) . . . . ?
N51 C521 C531 C541 -3(3) . . . . ?
C511 C521 C531 C541 -179.0(14) . . . . ?
C521 C531 C541 C551 3.1(14) . . . . ?
C531 C541 C551 C561 -3.8(14) . . . . ?
C521 N51 C561 C551 -5(3) . . . . ?
Cu2 N51 C561 C551 149.8(14) . . . . ?
C521 N51 C561 C571 -174.7(18) . . . . ?
Cu2 N51 C561 C571 -20(3) . . . . ?
C541 C551 C561 N51 5(3) . . . . ?
C541 C551 C561 C571 174.6(12) . . . . ?
N51 C561 C571 N8 106.2(19) . . . . ?
C551 C561 C571 N8 -64(2) . . . . ?
C661 N61 C621 C631 4(2) . . . . ?
Cu2 N61 C621 C631 159.2(12) . . . . ?
C661 N61 C621 C611 -174.2(15) . . . . ?
Cu2 N61 C621 C611 -19.2(19) . . . . ?
N7 C611 C621 N61 37(2) . . . . ?
N7 C611 C621 C631 -141.3(12) . . . . ?
N61 C621 C631 C641 0(2) . . . . ?
C611 C621 C631 C641 178.5(11) . . . . ?
C621 C631 C641 C651 -3.3(12) . . . . ?
C631 C641 C651 C661 2.3(11) . . . . ?
C621 N61 C661 C651 -5(2) . . . . ?
Cu2 N61 C661 C651 -155.7(11) . . . . ?
C621 N61 C661 C671 170.7(15) . . . . ?
Cu2 N61 C661 C671 20(2) . . . . ?
C641 C651 C661 N61 2.0(17) . . . . ?
C641 C651 C661 C671 -173.9(10) . . . . ?
N61 C661 C671 N8 -106.0(14) . . . . ?
C651 C661 C671 N8 70.0(15) . . . . ?
C562 N52 C522 C532 -16(4) . . . . ?
Cu2 N52 C522 C532 -170.3(18) . . . . ?
C562 N52 C522 C512 170(2) . . . . ?
Cu2 N52 C522 C512 16(3) . . . . ?
N7 C512 C522 N52 -29(3) . . . . ?
N7 C512 C522 C532 157.4(18) . . . . ?
N52 C522 C532 C542 8(3) . . . . ?
C512 C522 C532 C542 -178.2(16) . . . . ?
C522 C532 C542 C552 -0.1(17) . . . . ?
C532 C542 C552 C562 0.1(17) . . . . ?
C522 N52 C562 C552 16(4) . . . . ?
Cu2 N52 C562 C552 166.7(16) . . . . ?
C522 N52 C562 C572 -169(2) . . . . ?
Cu2 N52 C562 C572 -19(3) . . . . ?
C542 C552 C562 N52 -8(3) . . . . ?
C542 C552 C562 C572 177.6(16) . . . . ?
N52 C562 C572 N8 111(2) . . . . ?
C552 C562 C572 N8 -74(3) . . . . ?
C662 N62 C622 C632 1(3) . . . . ?
Cu2 N62 C622 C632 151.0(15) . . . . ?
C662 N62 C622 C612 178.1(18) . . . . ?
Cu2 N62 C622 C612 -32(2) . . . . ?
N7 C612 C622 N62 54(2) . . . . ?
N7 C612 C622 C632 -128.7(17) . . . . ?
N62 C622 C632 C642 1(3) . . . . ?
C612 C622 C632 C642 -175.6(15) . . . . ?
C622 C632 C642 C652 -2.0(16) . . . . ?
C632 C642 C652 C662 0.4(15) . . . . ?
C622 N62 C662 C652 -3(3) . . . . ?
Cu2 N62 C662 C652 -148.5(14) . . . . ?
C622 N62 C662 C672 175.3(18) . . . . ?
Cu2 N62 C662 C672 29(2) . . . . ?
C642 C652 C662 N62 2(2) . . . . ?
C642 C652 C662 C672 -175.8(12) . . . . ?
N62 C662 C672 N8 -109.5(18) . . . . ?
C652 C662 C672 N8 68.4(19) . . . . ?
C522 C512 N7 C612 -86.9(17) . . . . ?
C522 C512 N7 C71 152.4(14) . . . . ?
C522 C512 N7 Cu2 23.3(18) . . . . ?
C621 C611 N7 C511 78.5(12) . . . . ?
C621 C611 N7 C71 -157.7(9) . . . . ?
C621 C611 N7 Cu2 -29.9(12) . . . . ?
C622 C612 N7 C512 67.0(14) . . . . ?
C622 C612 N7 C71 -170.5(11) . . . . ?
C622 C612 N7 Cu2 -44.5(13) . . . . ?
C521 C511 N7 C611 -72.6(14) . . . . ?
C521 C511 N7 C71 161.4(11) . . . . ?
C521 C511 N7 Cu2 33.8(14) . . . . ?
C512 N7 C71 C73 -64.6(8) . . . . ?
C611 N7 C71 C73 174.8(6) . . . . ?
C612 N7 C71 C73 173.2(7) . . . . ?
C511 N7 C71 C73 -61.9(6) . . . . ?
Cu2 N7 C71 C73 56.89(15) . . . . ?
C512 N7 C71 C74 178.2(8) . . . . ?
C611 N7 C71 C74 57.5(6) . . . . ?
C612 N7 C71 C74 56.0(8) . . . . ?
C511 N7 C71 C74 -179.2(6) . . . . ?
Cu2 N7 C71 C74 -60.38(15) . . . . ?
C512 N7 C71 C72 56.6(8) . . . . ?
C611 N7 C71 C72 -64.1(6) . . . . ?
C612 N7 C71 C72 -65.6(8) . . . . ?
C511 N7 C71 C72 59.2(6) . . . . ?
Cu2 N7 C71 C72 178.04(11) . . . . ?
C562 C572 N8 C81 140.1(9) . . . . ?
C562 C572 N8 C672 -84.4(12) . . . . ?
C661 C671 N8 C81 -142.3(7) . . . . ?
C661 C671 N8 C571 86.2(9) . . . . ?
C561 C571 N8 C671 -88.0(10) . . . . ?
C561 C571 N8 C81 141.9(7) . . . . ?
C662 C672 N8 C572 82.3(12) . . . . ?
C662 C672 N8 C81 -143.4(8) . . . . ?
C572 N8 C81 C82 -56.8(7) . . . . ?
C671 N8 C81 C82 -178.8(6) . . . . ?
C571 N8 C81 C82 -49.9(6) . . . . ?
C672 N8 C81 C82 172.5(7) . . . . ?
C572 N8 C81 C84 65.2(7) . . . . ?
C671 N8 C81 C84 -56.9(6) . . . . ?
C571 N8 C81 C84 72.1(6) . . . . ?
C672 N8 C81 C84 -65.5(7) . . . . ?
C572 N8 C81 C83 -172.2(7) . . . . ?
C671 N8 C81 C83 65.7(6) . . . . ?
C571 N8 C81 C83 -165.3(5) . . . . ?
C672 N8 C81 C83 57.1(7) . . . . ?
C061 B1 C011 C012 -87.7(7) . . . . ?
C041 B1 C011 C012 154.5(9) . . . . ?
C021 B1 C011 C012 35.5(2) . . . . ?
C051 B1 C011 C012 149.9(12) . . . . ?
C031 B1 C011 C012 -81.7(5) . . . . ?
C061 B1 C011 C016 83.7(7) . . . . ?
C041 B1 C011 C016 -34.1(9) . . . . ?
C021 B1 C011 C016 -153.10(15) . . . . ?
C051 B1 C011 C016 -38.7(12) . . . . ?
C031 B1 C011 C016 89.7(5) . . . . ?
C016 C011 C012 C013 0.1(2) . . . . ?
B1 C011 C012 C013 171.98(16) . . . . ?
C011 C012 C013 C014 1.1(3) . . . . ?
C011 C012 C013 C017 -176.39(16) . . . . ?
C012 C013 C014 C015 -0.8(3) . . . . ?
C017 C013 C014 C015 176.70(17) . . . . ?
C013 C014 C015 C016 -0.7(3) . . . . ?
C013 C014 C015 C018 179.64(19) . . . . ?
C014 C015 C016 C011 2.0(3) . . . . ?
C018 C015 C016 C011 -178.38(19) . . . . ?
C012 C011 C016 C015 -1.6(3) . . . . ?
B1 C011 C016 C015 -173.53(16) . . . . ?
C014 C013 C017 F112 -99.9(2) . . . . ?
C012 C013 C017 F112 77.6(2) . . . . ?
C014 C013 C017 F111 22.9(3) . . . . ?
C012 C013 C017 F111 -159.66(17) . . . . ?
C014 C013 C017 F113 141.91(17) . . . . ?
C012 C013 C017 F113 -40.6(2) . . . . ?
C016 C015 C018 F126 78.3(8) . . . . ?
C014 C015 C018 F126 -102.1(8) . . . . ?
C016 C015 C018 F121 -74.2(5) . . . . ?
C014 C015 C018 F121 105.5(5) . . . . ?
C016 C015 C018 F122 152.0(4) . . . . ?
C014 C015 C018 F122 -28.4(5) . . . . ?
C016 C015 C018 F124 -54.0(5) . . . . ?
C014 C015 C018 F124 125.7(5) . . . . ?
C016 C015 C018 F123 41.6(4) . . . . ?
C014 C015 C018 F123 -138.8(3) . . . . ?
C016 C015 C018 F125 -154.8(5) . . . . ?
C014 C015 C018 F125 24.9(6) . . . . ?
C061 B1 C021 C026 156.8(9) . . . . ?
C041 B1 C021 C026 -87.6(5) . . . . ?
C011 B1 C021 C026 37.8(2) . . . . ?
C051 B1 C021 C026 -80.5(6) . . . . ?
C031 B1 C021 C026 150.3(6) . . . . ?
C061 B1 C021 C022 -29.3(9) . . . . ?
C041 B1 C021 C022 86.4(5) . . . . ?
C011 B1 C021 C022 -148.21(15) . . . . ?
C051 B1 C021 C022 93.4(6) . . . . ?
C031 B1 C021 C022 -35.7(6) . . . . ?
C026 C021 C022 C023 -1.2(2) . . . . ?
B1 C021 C022 C023 -175.50(15) . . . . ?
C021 C022 C023 C024 0.2(2) . . . . ?
C021 C022 C023 C027 179.46(15) . . . . ?
C022 C023 C024 C025 1.0(2) . . . . ?
C027 C023 C024 C025 -178.32(15) . . . . ?
C023 C024 C025 C026 -1.0(2) . . . . ?
C023 C024 C025 C028 179.87(16) . . . . ?
C024 C025 C026 C021 -0.1(2) . . . . ?
C028 C025 C026 C021 179.04(16) . . . . ?
C022 C021 C026 C025 1.2(2) . . . . ?
B1 C021 C026 C025 175.44(15) . . . . ?
C024 C023 C027 F214 -31.3(7) . . . . ?
C022 C023 C027 F214 149.5(7) . . . . ?
C024 C023 C027 F212 106.9(6) . . . . ?
C022 C023 C027 F212 -72.4(6) . . . . ?
C024 C023 C027 F216 91.3(14) . . . . ?
C022 C023 C027 F216 -88.0(14) . . . . ?
C024 C023 C027 F211 -128.8(3) . . . . ?
C022 C023 C027 F211 51.9(3) . . . . ?
C024 C023 C027 F213 -13.4(4) . . . . ?
C022 C023 C027 F213 167.3(3) . . . . ?
C024 C023 C027 F215 -157.4(13) . . . . ?
C022 C023 C027 F215 23.3(13) . . . . ?
C024 C025 C028 F221 43.4(5) . . . . ?
C026 C025 C028 F221 -135.8(4) . . . . ?
C024 C025 C028 F226 -135.2(4) . . . . ?
C026 C025 C028 F226 45.7(4) . . . . ?
C024 C025 C028 F223 -178.9(4) . . . . ?
C026 C025 C028 F223 2.0(5) . . . . ?
C024 C025 C028 F225 4.8(5) . . . . ?
C026 C025 C028 F225 -174.3(4) . . . . ?
C024 C025 C028 F222 -68.3(3) . . . . ?
C026 C025 C028 F222 112.6(3) . . . . ?
C024 C025 C028 F224 113.7(2) . . . . ?
C026 C025 C028 F224 -65.5(3) . . . . ?
C041 B1 C031 C032 -158.3(17) . . . . ?
C011 B1 C031 C032 76.9(18) . . . . ?
C021 B1 C031 C032 -42.3(19) . . . . ?
C041 B1 C031 C036 33.0(19) . . . . ?
C011 B1 C031 C036 -91.8(14) . . . . ?
C021 B1 C031 C036 149.0(12) . . . . ?
C036 C031 C032 C033 -2(3) . . . . ?
B1 C031 C032 C033 -171.6(16) . . . . ?
C031 C032 C033 C034 1(3) . . . . ?
C031 C032 C033 C037 -177.8(17) . . . . ?
C032 C033 C034 C035 -0.4(17) . . . . ?
C037 C033 C034 C035 178.1(9) . . . . ?
C033 C034 C035 C036 1.4(9) . . . . ?
C033 C034 C035 C038 -177.5(7) . . . . ?
C034 C035 C036 C031 -2.6(12) . . . . ?
C038 C035 C036 C031 176.2(10) . . . . ?
C032 C031 C036 C035 3(2) . . . . ?
B1 C031 C036 C035 172.5(9) . . . . ?
C032 C033 C037 F313 -9.2(18) . . . . ?
C034 C033 C037 F313 172.3(10) . . . . ?
C032 C033 C037 F311 -132.1(15) . . . . ?
C034 C033 C037 F311 49.3(14) . . . . ?
C032 C033 C037 F312 109.9(15) . . . . ?
C034 C033 C037 F312 -68.7(14) . . . . ?
C034 C035 C038 F321 -55.7(5) . . . . ?
C036 C035 C038 F321 125.5(4) . . . . ?
C034 C035 C038 F323 -176.3(5) . . . . ?
C036 C035 C038 F323 4.8(6) . . . . ?
C034 C035 C038 F322 66.5(7) . . . . ?
C036 C035 C038 F322 -112.4(7) . . . . ?
C011 B1 C041 C042 148.3(15) . . . . ?
C021 B1 C041 C042 -88.2(18) . . . . ?
C031 B1 C041 C042 31(2) . . . . ?
C011 B1 C041 C046 -37(2) . . . . ?
C021 B1 C041 C046 86.9(18) . . . . ?
C031 B1 C041 C046 -153.9(17) . . . . ?
C046 C041 C042 C043 0(2) . . . . ?
B1 C041 C042 C043 175.2(12) . . . . ?
C041 C042 C043 C044 -0.8(15) . . . . ?
C041 C042 C043 C047 179.3(13) . . . . ?
C042 C043 C044 C045 1.8(11) . . . . ?
C047 C043 C044 C045 -178.3(8) . . . . ?
C043 C044 C045 C046 -2.1(14) . . . . ?
C043 C044 C045 C048 -176.4(7) . . . . ?
C042 C041 C046 C045 0(3) . . . . ?
B1 C041 C046 C045 -175.6(13) . . . . ?
C044 C045 C046 C041 1(2) . . . . ?
C048 C045 C046 C041 175.8(15) . . . . ?
C044 C043 C047 F412 5.9(10) . . . . ?
C042 C043 C047 F412 -174.2(6) . . . . ?
C044 C043 C047 F411 -120.1(8) . . . . ?
C042 C043 C047 F411 59.8(9) . . . . ?
C044 C043 C047 F413 127.6(6) . . . . ?
C042 C043 C047 F413 -52.5(7) . . . . ?
C044 C045 C048 F422 -157.4(9) . . . . ?
C046 C045 C048 F422 28.2(12) . . . . ?
C044 C045 C048 F421 -33.5(11) . . . . ?
C046 C045 C048 F421 152.1(9) . . . . ?
C044 C045 C048 F423 82.2(10) . . . . ?
C046 C045 C048 F423 -92.2(10) . . . . ?
C061 B1 C051 C052 46(3) . . . . ?
C011 B1 C051 C052 164.1(19) . . . . ?
C021 B1 C051 C052 -76(2) . . . . ?
C061 B1 C051 C056 -144(2) . . . . ?
C011 B1 C051 C056 -26(3) . . . . ?
C021 B1 C051 C056 94(3) . . . . ?
C056 C051 C052 C053 5(3) . . . . ?
B1 C051 C052 C053 175.7(14) . . . . ?
C051 C052 C053 C054 -3(2) . . . . ?
C051 C052 C053 C057 175.2(17) . . . . ?
C052 C053 C054 C055 -2.1(15) . . . . ?
C057 C053 C054 C055 179.8(10) . . . . ?
C053 C054 C055 C056 5(2) . . . . ?
C053 C054 C055 C058 179.4(10) . . . . ?
C054 C055 C056 C051 -2(3) . . . . ?
C058 C055 C056 C051 -177(2) . . . . ?
C052 C051 C056 C055 -3(3) . . . . ?
B1 C051 C056 C055 -173(2) . . . . ?
C052 C053 C057 F513 150.8(6) . . . . ?
C054 C053 C057 F513 -31.1(10) . . . . ?
C052 C053 C057 F511 33.0(10) . . . . ?
C054 C053 C057 F511 -148.9(9) . . . . ?
C052 C053 C057 F512 -89.8(8) . . . . ?
C054 C053 C057 F512 88.3(9) . . . . ?
C054 C055 C058 F521 -63.0(14) . . . . ?
C056 C055 C058 F521 112.0(14) . . . . ?
C054 C055 C058 F522 173.2(11) . . . . ?
C056 C055 C058 F522 -11.8(18) . . . . ?
C054 C055 C058 F523 53.4(14) . . . . ?
C056 C055 C058 F523 -131.7(14) . . . . ?
C011 B1 C061 C066 -106(2) . . . . ?
C021 B1 C061 C066 131(2) . . . . ?
C051 B1 C061 C066 15(3) . . . . ?
C011 B1 C061 C062 75(2) . . . . ?
C021 B1 C061 C062 -48(2) . . . . ?
C051 B1 C061 C062 -165(2) . . . . ?
C066 C061 C062 C063 5(4) . . . . ?
B1 C061 C062 C063 -176(2) . . . . ?
C061 C062 C063 C064 -5(3) . . . . ?
C061 C062 C063 C067 175(2) . . . . ?
C062 C063 C064 C065 3(2) . . . . ?
C067 C063 C064 C065 -177.1(13) . . . . ?
C063 C064 C065 C066 -0.5(13) . . . . ?
C063 C064 C065 C068 -179.4(11) . . . . ?
C062 C061 C066 C065 -2(3) . . . . ?
B1 C061 C066 C065 178.1(15) . . . . ?
C064 C065 C066 C061 0.3(18) . . . . ?
C068 C065 C066 C061 179.3(16) . . . . ?
C062 C063 C067 F612 102(2) . . . . ?
C064 C063 C067 F612 -79(2) . . . . ?
C062 C063 C067 F611 -137.6(19) . . . . ?
C064 C063 C067 F611 42(2) . . . . ?
C062 C063 C067 F613 -19(2) . . . . ?
C064 C063 C067 F613 160.5(14) . . . . ?
C064 C065 C068 F621 -108.6(8) . . . . ?
C066 C065 C068 F621 72.4(9) . . . . ?
C064 C065 C068 F623 15.8(12) . . . . ?
C066 C065 C068 F623 -163.2(11) . . . . ?
C064 C065 C068 F622 137.4(6) . . . . ?
C066 C065 C068 F622 -41.5(8) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

