# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1511514'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H41 Cu F6 N2'
_chemical_formula_sum            'C35 H41 Cu F6 N2'
_chemical_formula_weight         667.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7652(2)
_cell_length_b                   25.1903(6)
_cell_length_c                   13.2123(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.217(2)
_cell_angle_gamma                90
_cell_volume                     3236.61(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.94
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38361
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7984
_reflns_number_gt                6430
_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       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+1.6261P] 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         7984
_refine_ls_number_parameters     442
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.007
_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 0.73283(2) 0.36511(2) 0.85648(2) 0.01308(5) Uani 1 1 d . . . . .
F1 F 0.26990(10) 0.46493(4) 0.79407(7) 0.0231(2) Uani 1 1 d . . . . .
F2 F 0.41372(9) 0.48746(4) 0.68893(7) 0.0228(2) Uani 1 1 d . . . . .
F3 F 0.29076(9) 0.41751(4) 0.66075(7) 0.0226(2) Uani 1 1 d . . . . .
C5 C 0.3758(3) 0.30725(12) 0.9907(2) 0.0165(7) Uani 0.795(13) 1 d D U P A 1
F4 F 0.2472(5) 0.3255(2) 0.9831(4) 0.0272(9) Uani 0.795(13) 1 d D U P A 1
F5 F 0.3678(5) 0.25584(8) 0.9684(4) 0.0394(9) Uani 0.795(13) 1 d D U P A 1
F6 F 0.4200(2) 0.3108(2) 1.08923(16) 0.0311(7) Uani 0.795(13) 1 d D U P A 1
C5B C 0.3706(12) 0.3029(5) 0.9779(9) 0.024(3) Uani 0.205(13) 1 d D U P A 2
F4B F 0.2632(19) 0.3334(7) 0.9931(16) 0.020(3) Uani 0.205(13) 1 d D U P A 2
F5B F 0.3236(14) 0.2606(4) 0.9266(13) 0.035(2) Uani 0.205(13) 1 d D U P A 2
F6B F 0.4229(8) 0.2864(8) 1.0688(11) 0.035(3) Uani 0.205(13) 1 d D U P A 2
N1 N 0.60174(12) 0.41436(5) 0.78467(9) 0.0126(2) Uani 1 1 d . . . . .
N2 N 0.60402(12) 0.32494(5) 0.93145(9) 0.0126(2) Uani 1 1 d . . . . .
C1 C 0.46943(15) 0.41049(5) 0.79427(11) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.40709(15) 0.37440(5) 0.85756(11) 0.0135(3) Uani 1 1 d . . . . .
H2 H 0.3097 0.3761 0.8557 0.016 Uiso 1 1 calc R U . . .
C3 C 0.47164(15) 0.33638(5) 0.92283(11) 0.0131(3) Uani 1 1 d D . . . .
C4 C 0.36224(15) 0.44568(6) 0.73413(12) 0.0154(3) Uani 1 1 d . . . . .
C6 C 0.66527(15) 0.45150(6) 0.72080(11) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.67308(16) 0.43948(6) 0.61775(12) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.75579(17) 0.47154(6) 0.56239(13) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.7643 0.4636 0.4929 0.026 Uiso 1 1 calc R U . . .
C9 C 0.82563(18) 0.51460(6) 0.60655(14) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.8819 0.5358 0.5677 0.030 Uiso 1 1 calc R U . . .
C10 C 0.81348(17) 0.52683(6) 0.70793(13) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.8601 0.5570 0.7373 0.027 Uiso 1 1 calc R U . . .
C11 C 0.73403(16) 0.49563(6) 0.76733(12) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.67050(14) 0.28796(6) 1.00310(11) 0.0134(3) Uani 1 1 d . . . . .
C13 C 0.72935(15) 0.30759(6) 1.09676(11) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.81566(16) 0.27414(6) 1.15756(12) 0.0178(3) Uani 1 1 d . . . . .
H14 H 0.8573 0.2869 1.2207 0.021 Uiso 1 1 calc R U . . .
C15 C 0.84188(17) 0.22273(6) 1.12773(12) 0.0204(3) Uani 1 1 d . . . . .
H15 H 0.9029 0.2008 1.1693 0.024 Uiso 1 1 calc R U . . .
C16 C 0.77882(16) 0.20357(6) 1.03723(12) 0.0186(3) Uani 1 1 d . . . . .
H16 H 0.7951 0.1679 1.0182 0.022 Uiso 1 1 calc R U . . .
C17 C 0.69156(15) 0.23528(6) 0.97280(12) 0.0154(3) Uani 1 1 d . . . . .
C18 C 0.59504(16) 0.39302(6) 0.56633(12) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.5294 0.3795 0.6141 0.021 Uiso 1 1 calc R U . . .
C19 C 0.72179(16) 0.50856(6) 0.87871(12) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.7143 0.4741 0.9155 0.023 Uiso 1 1 calc R U . . .
C20 C 0.70058(17) 0.36354(6) 1.13331(12) 0.0185(3) Uani 1 1 d . . . . .
H20 H 0.6231 0.3784 1.0872 0.022 Uiso 1 1 calc R U . . .
C21 C 0.62086(16) 0.21234(6) 0.87459(12) 0.0178(3) Uani 1 1 d . . . . .
H21 H 0.5486 0.2381 0.8478 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6913(2) 0.34769(7) 0.54476(17) 0.0344(4) Uani 1 1 d . . . . .
H22A H 0.7595 0.3603 0.5003 0.052 Uiso 1 1 calc R U . . .
H22B H 0.6381 0.3186 0.5112 0.052 Uiso 1 1 calc R U . . .
H22C H 0.7384 0.3349 0.6088 0.052 Uiso 1 1 calc R U . . .
C23 C 0.51050(19) 0.41095(7) 0.46877(13) 0.0279(4) Uani 1 1 d . . . . .
H23A H 0.4455 0.4386 0.4852 0.042 Uiso 1 1 calc R U . . .
H23B H 0.4596 0.3806 0.4379 0.042 Uiso 1 1 calc R U . . .
H23C H 0.5723 0.4251 0.4209 0.042 Uiso 1 1 calc R U . . .
C24 C 0.84598(18) 0.53834(7) 0.92988(14) 0.0273(4) Uani 1 1 d . . . . .
H24A H 0.9307 0.5201 0.9154 0.041 Uiso 1 1 calc R U . . .
H24B H 0.8399 0.5393 1.0035 0.041 Uiso 1 1 calc R U . . .
H24C H 0.8469 0.5747 0.9035 0.041 Uiso 1 1 calc R U . . .
C25 C 0.59147(18) 0.54057(7) 0.89249(14) 0.0271(4) Uani 1 1 d . . . . .
H25A H 0.5924 0.5735 0.8529 0.041 Uiso 1 1 calc R U . . .
H25B H 0.5882 0.5492 0.9646 0.041 Uiso 1 1 calc R U . . .
H25C H 0.5104 0.5195 0.8688 0.041 Uiso 1 1 calc R U . . .
C26 C 0.82428(19) 0.40060(7) 1.12862(14) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.9049 0.3849 1.1670 0.040 Uiso 1 1 calc R U . . .
H26B H 0.8038 0.4350 1.1583 0.040 Uiso 1 1 calc R U . . .
H26C H 0.8432 0.4055 1.0576 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6555(2) 0.36322(7) 1.24098(13) 0.0283(4) Uani 1 1 d . . . . .
H27A H 0.5755 0.3399 1.2435 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6309 0.3993 1.2601 0.042 Uiso 1 1 calc R U . . .
H27C H 0.7310 0.3502 1.2884 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7191(2) 0.20419(9) 0.79248(14) 0.0353(4) Uani 1 1 d . . . . .
H28A H 0.7576 0.2385 0.7745 0.053 Uiso 1 1 calc R U . . .
H28B H 0.6691 0.1885 0.7321 0.053 Uiso 1 1 calc R U . . .
H28C H 0.7938 0.1804 0.8180 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5492(2) 0.15989(6) 0.89556(14) 0.0275(4) Uani 1 1 d . . . . .
H29A H 0.6183 0.1333 0.9188 0.041 Uiso 1 1 calc R U . . .
H29B H 0.4974 0.1474 0.8331 0.041 Uiso 1 1 calc R U . . .
H29C H 0.4861 0.1654 0.9482 0.041 Uiso 1 1 calc R U . . .
C30 C 0.93965(15) 0.39047(6) 0.85090(13) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.9126 0.4213 0.8853 0.023 Uiso 1 1 calc R U . . .
C31 C 0.94120(15) 0.34083(6) 0.89953(13) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.9159 0.3378 0.9670 0.024 Uiso 1 1 calc R U . . .
C32 C 0.98097(17) 0.29562(7) 0.84649(15) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.9817 0.2618 0.8782 0.033 Uiso 1 1 calc R U . . .
C33 C 1.01861(18) 0.30030(8) 0.74943(16) 0.0325(4) Uani 1 1 d . . . . .
H33 H 1.0455 0.2697 0.7143 0.039 Uiso 1 1 calc R U . . .
C34 C 1.01760(17) 0.34990(8) 0.70195(15) 0.0305(4) Uani 1 1 d . . . . .
H34 H 1.0445 0.3528 0.6348 0.037 Uiso 1 1 calc R U . . .
C35 C 0.97819(16) 0.39442(7) 0.75137(13) 0.0239(4) Uani 1 1 d . . . . .
H35 H 0.9769 0.4279 0.7183 0.029 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Five 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2014) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale 
the combined data.  No decay correction was applied.    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9529(12) . ?
Cu1 N1 1.9639(12) . ?
Cu1 C30 2.1259(15) . ?
Cu1 C31 2.1512(15) . ?
F1 C4 1.3436(17) . ?
F2 C4 1.3309(17) . ?
F3 C4 1.3445(17) . ?
C5 F5 1.329(3) . ?
C5 F4 1.333(3) . ?
C5 F6 1.337(3) . ?
C5 C3 1.540(3) . ?
C5B F5B 1.321(8) . ?
C5B F6B 1.328(8) . ?
C5B F4B 1.331(8) . ?
C5B C3 1.531(8) . ?
N1 C1 1.3133(18) . ?
N1 C6 1.4379(18) . ?
N2 C3 1.3192(18) . ?
N2 C12 1.4400(18) . ?
C1 C2 1.410(2) . ?
C1 C4 1.537(2) . ?
C2 C3 1.400(2) . ?
C2 H2 0.9500 . ?
C6 C7 1.404(2) . ?
C6 C11 1.410(2) . ?
C7 C8 1.395(2) . ?
C7 C18 1.523(2) . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C19 1.522(2) . ?
C12 C13 1.406(2) . ?
C12 C17 1.407(2) . ?
C13 C14 1.394(2) . ?
C13 C20 1.524(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(2) . ?
C16 H16 0.9500 . ?
C17 C21 1.527(2) . ?
C18 C22 1.522(2) . ?
C18 C23 1.534(2) . ?
C18 H18 1.0000 . ?
C19 C24 1.530(2) . ?
C19 C25 1.531(2) . ?
C19 H19 1.0000 . ?
C20 C27 1.527(2) . ?
C20 C26 1.532(2) . ?
C20 H20 1.0000 . ?
C21 C28 1.526(2) . ?
C21 C29 1.532(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.404(2) . ?
C30 C31 1.405(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.410(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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 98.67(5) . . ?
N2 Cu1 C30 146.20(6) . . ?
N1 Cu1 C30 111.90(6) . . ?
N2 Cu1 C31 110.85(6) . . ?
N1 Cu1 C31 150.08(6) . . ?
C30 Cu1 C31 38.36(6) . . ?
F5 C5 F4 106.5(3) . . ?
F5 C5 F6 106.8(2) . . ?
F4 C5 F6 105.6(3) . . ?
F5 C5 C3 111.2(2) . . ?
F4 C5 C3 114.2(4) . . ?
F6 C5 C3 112.0(2) . . ?
F5B C5B F6B 107.4(8) . . ?
F5B C5B F4B 107.6(10) . . ?
F6B C5B F4B 106.6(10) . . ?
F5B C5B C3 114.2(8) . . ?
F6B C5B C3 113.0(8) . . ?
F4B C5B C3 107.7(14) . . ?
C1 N1 C6 125.85(12) . . ?
C1 N1 Cu1 120.69(10) . . ?
C6 N1 Cu1 113.42(9) . . ?
C3 N2 C12 125.29(12) . . ?
C3 N2 Cu1 120.95(10) . . ?
C12 N2 Cu1 113.33(9) . . ?
N1 C1 C2 125.91(13) . . ?
N1 C1 C4 122.49(13) . . ?
C2 C1 C4 111.59(12) . . ?
C3 C2 C1 127.72(13) . . ?
C3 C2 H2 116.1 . . ?
C1 C2 H2 116.1 . . ?
N2 C3 C2 125.84(13) . . ?
N2 C3 C5B 120.5(5) . . ?
C2 C3 C5B 113.3(5) . . ?
N2 C3 C5 119.23(17) . . ?
C2 C3 C5 114.91(17) . . ?
F2 C4 F1 106.28(11) . . ?
F2 C4 F3 106.63(12) . . ?
F1 C4 F3 106.45(12) . . ?
F2 C4 C1 114.88(12) . . ?
F1 C4 C1 111.44(12) . . ?
F3 C4 C1 110.67(11) . . ?
C7 C6 C11 121.81(14) . . ?
C7 C6 N1 119.56(13) . . ?
C11 C6 N1 118.08(13) . . ?
C8 C7 C6 117.96(14) . . ?
C8 C7 C18 120.07(14) . . ?
C6 C7 C18 121.97(13) . . ?
C9 C8 C7 121.32(15) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.92(15) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.19(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 117.76(14) . . ?
C10 C11 C19 121.32(14) . . ?
C6 C11 C19 120.92(13) . . ?
C13 C12 C17 121.58(13) . . ?
C13 C12 N2 118.35(12) . . ?
C17 C12 N2 119.47(13) . . ?
C14 C13 C12 118.17(13) . . ?
C14 C13 C20 119.71(14) . . ?
C12 C13 C20 122.12(13) . . ?
C15 C14 C13 121.28(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.60(14) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.75(14) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 117.53(14) . . ?
C16 C17 C21 120.29(13) . . ?
C12 C17 C21 122.17(13) . . ?
C22 C18 C7 111.56(14) . . ?
C22 C18 C23 110.97(14) . . ?
C7 C18 C23 110.96(13) . . ?
C22 C18 H18 107.7 . . ?
C7 C18 H18 107.7 . . ?
C23 C18 H18 107.7 . . ?
C11 C19 C24 113.78(14) . . ?
C11 C19 C25 111.51(13) . . ?
C24 C19 C25 108.85(13) . . ?
C11 C19 H19 107.5 . . ?
C24 C19 H19 107.5 . . ?
C25 C19 H19 107.5 . . ?
C13 C20 C27 111.56(13) . . ?
C13 C20 C26 112.45(13) . . ?
C27 C20 C26 109.64(14) . . ?
C13 C20 H20 107.7 . . ?
C27 C20 H20 107.7 . . ?
C26 C20 H20 107.7 . . ?
C28 C21 C17 112.95(14) . . ?
C28 C21 C29 109.86(14) . . ?
C17 C21 C29 110.56(13) . . ?
C28 C21 H21 107.8 . . ?
C17 C21 H21 107.8 . . ?
C29 C21 H21 107.8 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.91(15) . . ?
C35 C30 Cu1 112.97(11) . . ?
C31 C30 Cu1 71.80(9) . . ?
C35 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
Cu1 C30 H30 85.5 . . ?
C30 C31 C32 118.91(16) . . ?
C30 C31 Cu1 69.85(9) . . ?
C32 C31 Cu1 113.26(12) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
Cu1 C31 H31 87.2 . . ?
C33 C32 C31 120.33(17) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.34(17) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.56(17) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 119.94(16) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?

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
C6 N1 C1 C2 -179.40(14) . . . . ?
Cu1 N1 C1 C2 3.2(2) . . . . ?
C6 N1 C1 C4 1.6(2) . . . . ?
Cu1 N1 C1 C4 -175.83(10) . . . . ?
N1 C1 C2 C3 0.8(2) . . . . ?
C4 C1 C2 C3 179.91(14) . . . . ?
C12 N2 C3 C2 176.14(14) . . . . ?
Cu1 N2 C3 C2 4.2(2) . . . . ?
C12 N2 C3 C5B -11.1(6) . . . . ?
Cu1 N2 C3 C5B 177.0(6) . . . . ?
C12 N2 C3 C5 -2.4(2) . . . . ?
Cu1 N2 C3 C5 -174.35(17) . . . . ?
C1 C2 C3 N2 -5.1(2) . . . . ?
C1 C2 C3 C5B -178.3(6) . . . . ?
C1 C2 C3 C5 173.48(19) . . . . ?
F5B C5B C3 N2 -86.6(10) . . . . ?
F6B C5B C3 N2 36.6(11) . . . . ?
F4B C5B C3 N2 154.1(10) . . . . ?
F5B C5B C3 C2 87.0(12) . . . . ?
F6B C5B C3 C2 -149.8(10) . . . . ?
F4B C5B C3 C2 -32.3(13) . . . . ?
F5 C5 C3 N2 -65.8(3) . . . . ?
F4 C5 C3 N2 173.6(3) . . . . ?
F6 C5 C3 N2 53.6(3) . . . . ?
F5 C5 C3 C2 115.4(3) . . . . ?
F4 C5 C3 C2 -5.1(4) . . . . ?
F6 C5 C3 C2 -125.1(3) . . . . ?
N1 C1 C4 F2 -13.8(2) . . . . ?
C2 C1 C4 F2 167.02(12) . . . . ?
N1 C1 C4 F1 -134.75(14) . . . . ?
C2 C1 C4 F1 46.08(16) . . . . ?
N1 C1 C4 F3 107.00(15) . . . . ?
C2 C1 C4 F3 -72.17(15) . . . . ?
C1 N1 C6 C7 -84.26(18) . . . . ?
Cu1 N1 C6 C7 93.29(14) . . . . ?
C1 N1 C6 C11 104.10(17) . . . . ?
Cu1 N1 C6 C11 -78.36(14) . . . . ?
C11 C6 C7 C8 2.4(2) . . . . ?
N1 C6 C7 C8 -168.97(13) . . . . ?
C11 C6 C7 C18 -177.84(14) . . . . ?
N1 C6 C7 C18 10.8(2) . . . . ?
C6 C7 C8 C9 -1.5(2) . . . . ?
C18 C7 C8 C9 178.71(15) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 C6 -0.6(2) . . . . ?
C9 C10 C11 C19 179.30(15) . . . . ?
C7 C6 C11 C10 -1.3(2) . . . . ?
N1 C6 C11 C10 170.11(13) . . . . ?
C7 C6 C11 C19 178.76(14) . . . . ?
N1 C6 C11 C19 -9.8(2) . . . . ?
C3 N2 C12 C13 -93.49(17) . . . . ?
Cu1 N2 C12 C13 78.99(14) . . . . ?
C3 N2 C12 C17 95.23(18) . . . . ?
Cu1 N2 C12 C17 -92.30(14) . . . . ?
C17 C12 C13 C14 3.2(2) . . . . ?
N2 C12 C13 C14 -167.93(13) . . . . ?
C17 C12 C13 C20 -176.32(14) . . . . ?
N2 C12 C13 C20 12.6(2) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C20 C13 C14 C15 178.68(15) . . . . ?
C13 C14 C15 C16 -1.7(2) . . . . ?
C14 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 C12 0.4(2) . . . . ?
C15 C16 C17 C21 -178.50(15) . . . . ?
C13 C12 C17 C16 -2.9(2) . . . . ?
N2 C12 C17 C16 168.05(13) . . . . ?
C13 C12 C17 C21 175.92(14) . . . . ?
N2 C12 C17 C21 -13.1(2) . . . . ?
C8 C7 C18 C22 72.27(19) . . . . ?
C6 C7 C18 C22 -107.54(17) . . . . ?
C8 C7 C18 C23 -52.0(2) . . . . ?
C6 C7 C18 C23 128.17(16) . . . . ?
C10 C11 C19 C24 -27.1(2) . . . . ?
C6 C11 C19 C24 152.84(15) . . . . ?
C10 C11 C19 C25 96.53(18) . . . . ?
C6 C11 C19 C25 -83.57(18) . . . . ?
C14 C13 C20 C27 -50.7(2) . . . . ?
C12 C13 C20 C27 128.78(16) . . . . ?
C14 C13 C20 C26 72.96(18) . . . . ?
C12 C13 C20 C26 -107.57(17) . . . . ?
C16 C17 C21 C28 -73.29(19) . . . . ?
C12 C17 C21 C28 107.87(17) . . . . ?
C16 C17 C21 C29 50.27(19) . . . . ?
C12 C17 C21 C29 -128.57(15) . . . . ?
C35 C30 C31 C32 -0.4(2) . . . . ?
Cu1 C30 C31 C32 106.13(14) . . . . ?
C35 C30 C31 Cu1 -106.54(14) . . . . ?
C30 C31 C32 C33 0.6(2) . . . . ?
Cu1 C31 C32 C33 79.57(18) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C30 0.6(3) . . . . ?
C31 C30 C35 C34 -0.2(2) . . . . ?
Cu1 C30 C35 C34 -81.69(17) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1511515'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H35 Cu F6 N3 O2, C16 H36 N'
_chemical_formula_sum            'C45 H71 Cu F6 N4 O2'
_chemical_formula_weight         877.59

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'
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                   24.3428(7)
_cell_length_b                   16.7818(5)
_cell_length_c                   23.2483(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.793(2)
_cell_angle_gamma                90
_cell_volume                     9476.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.55
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.523
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71597
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         25.350
_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 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17213
_reflns_number_gt                12441
_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       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.5398P] 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         17213
_refine_ls_number_parameters     1384
_refine_ls_number_restraints     2095
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.033
_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
Cu1A Cu 0.12160(2) 0.19084(2) 0.39606(2) 0.02940(9) Uani 1 1 d . U . . .
N1A N 0.04847(8) 0.18227(11) 0.42415(9) 0.0277(4) Uani 1 1 d D U . . .
N2A N 0.12549(8) 0.08281(12) 0.36287(9) 0.0311(5) Uani 1 1 d . U . . .
N3A N 0.17848(8) 0.27052(12) 0.39832(9) 0.0283(5) Uani 1 1 d . U . . .
O1A O 0.18034(8) 0.32258(11) 0.36265(9) 0.0451(5) Uani 1 1 d . U . . .
O2A O 0.21603(7) 0.26619(11) 0.43760(8) 0.0421(5) Uani 1 1 d . U . . .
C1A C 0.01838(10) 0.11687(14) 0.41617(11) 0.0304(6) Uani 1 1 d . U . . .
C2A C 0.03375(11) 0.04825(15) 0.38714(11) 0.0363(6) Uani 1 1 d . U . . .
H2A H 0.0070 0.0071 0.3833 0.044 Uiso 1 1 calc R U . . .
C3A C 0.08396(11) 0.03308(15) 0.36311(11) 0.0358(6) Uani 1 1 d D U . . .
C4A C -0.03903(11) 0.11473(15) 0.43914(13) 0.0387(6) Uani 1 1 d . U . . .
C5A C 0.0900(3) -0.0514(3) 0.3379(3) 0.0494(18) Uani 0.506(9) 1 d D U P A 1
F4A F 0.1216(4) -0.1009(3) 0.3710(3) 0.093(2) Uani 0.506(9) 1 d D U P A 1
F5A F 0.0430(2) -0.0888(3) 0.3276(4) 0.0669(18) Uani 0.506(9) 1 d D U P A 1
F6A F 0.1114(3) -0.0529(5) 0.2873(3) 0.074(2) Uani 0.506(9) 1 d D U P A 1
C5C C 0.0840(3) -0.0496(4) 0.3360(3) 0.0545(19) Uani 0.494(9) 1 d D U P A 2
F4C F 0.0817(4) -0.1043(3) 0.3771(3) 0.082(2) Uani 0.494(9) 1 d D U P A 2
F5C F 0.0405(3) -0.0592(6) 0.3008(4) 0.100(2) Uani 0.494(9) 1 d D U P A 2
F6C F 0.1280(3) -0.0656(5) 0.3094(3) 0.0634(19) Uani 0.494(9) 1 d D U P A 2
C6A C 0.0308(5) 0.2494(4) 0.4546(3) 0.0294(12) Uani 0.672(8) 1 d D U P B 1
C7A C 0.0072(2) 0.3126(3) 0.4220(3) 0.0299(10) Uani 0.672(8) 1 d D U P B 1
C8A C -0.00282(19) 0.3821(2) 0.4518(3) 0.0339(11) Uani 0.672(8) 1 d D U P B 1
H8A H -0.0194 0.4261 0.4317 0.041 Uiso 0.672(8) 1 calc R U P B 1
C9A C 0.0108(2) 0.3888(3) 0.5101(3) 0.0316(13) Uani 0.672(8) 1 d D U P B 1
H9A H 0.0035 0.4371 0.5294 0.038 Uiso 0.672(8) 1 calc R U P B 1
C10A C 0.0348(2) 0.3261(3) 0.5405(3) 0.0347(12) Uani 0.672(8) 1 d D U P B 1
H10A H 0.0438 0.3317 0.5807 0.042 Uiso 0.672(8) 1 calc R U P B 1
C11A C 0.0460(4) 0.2546(4) 0.5133(3) 0.0311(11) Uani 0.672(8) 1 d D U P B 1
C18A C -0.00653(17) 0.3075(2) 0.3580(2) 0.0309(11) Uani 0.672(8) 1 d D U P B 1
H18A H -0.0045 0.2502 0.3465 0.037 Uiso 0.672(8) 1 calc R U P B 1
C19A C -0.06541(17) 0.3375(3) 0.3412(3) 0.0447(13) Uani 0.672(8) 1 d D U P B 1
H19A H -0.0740 0.3289 0.2999 0.067 Uiso 0.672(8) 1 calc R U P B 1
H19B H -0.0678 0.3945 0.3499 0.067 Uiso 0.672(8) 1 calc R U P B 1
H19C H -0.0918 0.3081 0.3633 0.067 Uiso 0.672(8) 1 calc R U P B 1
C20A C 0.0352(2) 0.3539(3) 0.3243(3) 0.0399(13) Uani 0.672(8) 1 d D U P B 1
H20A H 0.0273 0.3453 0.2829 0.060 Uiso 0.672(8) 1 calc R U P B 1
H20B H 0.0725 0.3352 0.3356 0.060 Uiso 0.672(8) 1 calc R U P B 1
H20C H 0.0324 0.4109 0.3329 0.060 Uiso 0.672(8) 1 calc R U P B 1
C21A C 0.0744(4) 0.1871(4) 0.5468(3) 0.0338(13) Uani 0.672(8) 1 d D U P B 1
H21A H 0.0724 0.1388 0.5216 0.041 Uiso 0.672(8) 1 calc R U P B 1
C22A C 0.1353(3) 0.2065(6) 0.5605(5) 0.046(2) Uani 0.672(8) 1 d D U P B 1
H22A H 0.1537 0.1605 0.5793 0.069 Uiso 0.672(8) 1 calc R U P B 1
H22B H 0.1386 0.2526 0.5864 0.069 Uiso 0.672(8) 1 calc R U P B 1
H22C H 0.1527 0.2188 0.5247 0.069 Uiso 0.672(8) 1 calc R U P B 1
C23A C 0.0473(4) 0.1665(5) 0.6022(4) 0.0463(19) Uani 0.672(8) 1 d D U P B 1
H23A H 0.0647 0.1187 0.6195 0.070 Uiso 0.672(8) 1 calc R U P B 1
H23B H 0.0080 0.1564 0.5934 0.070 Uiso 0.672(8) 1 calc R U P B 1
H23C H 0.0519 0.2110 0.6294 0.070 Uiso 0.672(8) 1 calc R U P B 1
C6C C 0.0362(11) 0.2493(9) 0.4628(5) 0.0284(19) Uani 0.328(8) 1 d D U P B 2
C7C C 0.0064(5) 0.3194(6) 0.4442(4) 0.0306(17) Uani 0.328(8) 1 d D U P B 2
C8C C 0.0001(5) 0.3841(5) 0.4812(6) 0.033(2) Uani 0.328(8) 1 d D U P B 2
H8C H -0.0186 0.4306 0.4673 0.040 Uiso 0.328(8) 1 calc R U P B 2
C9C C 0.0211(4) 0.3806(5) 0.5375(5) 0.0304(19) Uani 0.328(8) 1 d D U P B 2
H9C H 0.0179 0.4250 0.5624 0.037 Uiso 0.328(8) 1 calc R U P B 2
C10C C 0.0466(5) 0.3117(6) 0.5573(5) 0.0294(19) Uani 0.328(8) 1 d D U P B 2
H10B H 0.0602 0.3092 0.5966 0.035 Uiso 0.328(8) 1 calc R U P B 2
C11C C 0.0535(8) 0.2455(7) 0.5221(5) 0.0273(18) Uani 0.328(8) 1 d D U P B 2
C18C C -0.0131(3) 0.3272(6) 0.3815(5) 0.0365(18) Uani 0.328(8) 1 d D U P B 2
H18B H -0.0135 0.2727 0.3641 0.044 Uiso 0.328(8) 1 calc R U P B 2
C19C C -0.0725(3) 0.3613(7) 0.3740(6) 0.053(3) Uani 0.328(8) 1 d D U P B 2
H19D H -0.0852 0.3602 0.3331 0.079 Uiso 0.328(8) 1 calc R U P B 2
H19E H -0.0726 0.4164 0.3880 0.079 Uiso 0.328(8) 1 calc R U P B 2
H19F H -0.0972 0.3290 0.3961 0.079 Uiso 0.328(8) 1 calc R U P B 2
C20C C 0.0256(4) 0.3794(7) 0.3484(5) 0.048(3) Uani 0.328(8) 1 d D U P B 2
H20D H 0.0135 0.3792 0.3073 0.072 Uiso 0.328(8) 1 calc R U P B 2
H20E H 0.0631 0.3583 0.3534 0.072 Uiso 0.328(8) 1 calc R U P B 2
H20F H 0.0249 0.4341 0.3631 0.072 Uiso 0.328(8) 1 calc R U P B 2
C21C C 0.0826(7) 0.1730(8) 0.5479(7) 0.030(2) Uani 0.328(8) 1 d D U P B 2
H21B H 0.0767 0.1281 0.5199 0.036 Uiso 0.328(8) 1 calc R U P B 2
C22C C 0.1446(7) 0.1865(11) 0.5573(10) 0.039(3) Uani 0.328(8) 1 d D U P B 2
H22D H 0.1625 0.1372 0.5712 0.058 Uiso 0.328(8) 1 calc R U P B 2
H22E H 0.1518 0.2288 0.5859 0.058 Uiso 0.328(8) 1 calc R U P B 2
H22F H 0.1595 0.2023 0.5208 0.058 Uiso 0.328(8) 1 calc R U P B 2
C23C C 0.0599(8) 0.1468(11) 0.6049(8) 0.039(3) Uani 0.328(8) 1 d D U P B 2
H23D H 0.0754 0.0948 0.6163 0.059 Uiso 0.328(8) 1 calc R U P B 2
H23E H 0.0197 0.1428 0.6000 0.059 Uiso 0.328(8) 1 calc R U P B 2
H23F H 0.0701 0.1861 0.6349 0.059 Uiso 0.328(8) 1 calc R U P B 2
C12A C 0.17787(10) 0.06430(15) 0.34196(12) 0.0360(6) Uani 1 1 d . U . . .
C13A C 0.21886(11) 0.03522(17) 0.38152(13) 0.0468(7) Uani 1 1 d D U . . .
C14A C 0.27153(13) 0.02402(19) 0.36180(15) 0.0562(8) Uani 1 1 d . U . . .
H14A H 0.3004 0.0045 0.3875 0.067 Uiso 1 1 calc R U . . .
C15A C 0.28169(12) 0.04084(18) 0.30615(16) 0.0552(8) Uani 1 1 d . U . . .
H15A H 0.3175 0.0323 0.2934 0.066 Uiso 1 1 calc R U . . .
C16A C 0.24049(13) 0.07020(18) 0.26777(14) 0.0532(8) Uani 1 1 d . U . . .
H16A H 0.2487 0.0821 0.2293 0.064 Uiso 1 1 calc R U . . .
C17A C 0.18773(11) 0.08241(16) 0.28458(12) 0.0403(6) Uani 1 1 d . U . . .
C24A C 0.2092(6) 0.0091(6) 0.4429(3) 0.050(2) Uani 0.525(18) 1 d D U P C 1
H24A H 0.1684 0.0082 0.4457 0.061 Uiso 0.525(18) 1 calc R U P C 1
C25A C 0.2311(6) 0.0716(7) 0.4843(7) 0.068(3) Uani 0.525(18) 1 d D U P C 1
H25A H 0.2133 0.1227 0.4747 0.101 Uiso 0.525(18) 1 calc R U P C 1
H25B H 0.2709 0.0767 0.4817 0.101 Uiso 0.525(18) 1 calc R U P C 1
H25C H 0.2233 0.0563 0.5236 0.101 Uiso 0.525(18) 1 calc R U P C 1
C26A C 0.2304(7) -0.0714(4) 0.4651(4) 0.073(3) Uani 0.525(18) 1 d D U P C 1
H26A H 0.2186 -0.1131 0.4375 0.110 Uiso 0.525(18) 1 calc R U P C 1
H26B H 0.2155 -0.0826 0.5024 0.110 Uiso 0.525(18) 1 calc R U P C 1
H26C H 0.2707 -0.0702 0.4697 0.110 Uiso 0.525(18) 1 calc R U P C 1
C24C C 0.2066(6) 0.0293(7) 0.4448(3) 0.048(2) Uani 0.475(18) 1 d D U P C 2
H24B H 0.1712 0.0578 0.4500 0.057 Uiso 0.475(18) 1 calc R U P C 2
C25C C 0.2499(6) 0.0655(8) 0.4848(8) 0.059(3) Uani 0.475(18) 1 d D U P C 2
H25D H 0.2516 0.1230 0.4777 0.089 Uiso 0.475(18) 1 calc R U P C 2
H25E H 0.2856 0.0413 0.4784 0.089 Uiso 0.475(18) 1 calc R U P C 2
H25F H 0.2409 0.0561 0.5247 0.089 Uiso 0.475(18) 1 calc R U P C 2
C26C C 0.1983(7) -0.0576(7) 0.4579(5) 0.077(3) Uani 0.475(18) 1 d D U P C 2
H26D H 0.1646 -0.0766 0.4369 0.115 Uiso 0.475(18) 1 calc R U P C 2
H26E H 0.1952 -0.0645 0.4994 0.115 Uiso 0.475(18) 1 calc R U P C 2
H26F H 0.2299 -0.0883 0.4459 0.115 Uiso 0.475(18) 1 calc R U P C 2
C27A C 0.14232(12) 0.11474(16) 0.24289(12) 0.0463(7) Uani 1 1 d D U . . .
H27A H 0.1067 0.1064 0.2612 0.056 Uiso 1 1 calc R U . D 1
C28A C 0.1465(11) 0.2031(4) 0.2299(8) 0.056(3) Uani 0.62(8) 1 d D U P E 1
H28A H 0.1155 0.2190 0.2033 0.084 Uiso 0.62(8) 1 calc R U P E 1
H28B H 0.1811 0.2137 0.2121 0.084 Uiso 0.62(8) 1 calc R U P E 1
H28C H 0.1455 0.2335 0.2657 0.084 Uiso 0.62(8) 1 calc R U P E 1
C29A C 0.1396(10) 0.0652(8) 0.1873(4) 0.058(3) Uani 0.62(8) 1 d D U P E 1
H29A H 0.1087 0.0835 0.1615 0.086 Uiso 0.62(8) 1 calc R U P E 1
H29B H 0.1344 0.0089 0.1968 0.086 Uiso 0.62(8) 1 calc R U P E 1
H29C H 0.1740 0.0715 0.1682 0.086 Uiso 0.62(8) 1 calc R U P E 1
C28C C 0.157(2) 0.2020(8) 0.2336(14) 0.066(6) Uani 0.38(8) 1 d D U P E 2
H28D H 0.1254 0.2294 0.2140 0.098 Uiso 0.38(8) 1 calc R U P E 2
H28E H 0.1886 0.2053 0.2098 0.098 Uiso 0.38(8) 1 calc R U P E 2
H28F H 0.1662 0.2274 0.2709 0.098 Uiso 0.38(8) 1 calc R U P E 2
C29C C 0.128(2) 0.073(2) 0.1854(8) 0.084(7) Uani 0.38(8) 1 d D U P E 2
H29D H 0.0972 0.1017 0.1647 0.125 Uiso 0.38(8) 1 calc R U P E 2
H29E H 0.1162 0.0181 0.1926 0.125 Uiso 0.38(8) 1 calc R U P E 2
H29F H 0.1597 0.0729 0.1622 0.125 Uiso 0.38(8) 1 calc R U P E 2
F1A F -0.07124(6) 0.17121(10) 0.41509(9) 0.0628(5) Uani 1 1 d . U . . .
F2A F -0.03815(6) 0.12547(10) 0.49569(8) 0.0547(4) Uani 1 1 d . U . . .
F3A F -0.06574(6) 0.04624(9) 0.42832(8) 0.0558(5) Uani 1 1 d . U . . .
Cu1B Cu 0.36533(2) 0.66922(2) 0.30106(2) 0.02408(8) Uani 1 1 d . U . . .
N1B N 0.43656(7) 0.71755(10) 0.32394(8) 0.0219(4) Uani 1 1 d . U . . .
N2B N 0.35467(7) 0.71616(10) 0.22453(8) 0.0211(4) Uani 1 1 d . U . . .
N3B N 0.32211(8) 0.59913(13) 0.34518(9) 0.0304(5) Uani 1 1 d . U . . .
O1B O 0.32217(7) 0.52863(11) 0.33942(8) 0.0436(5) Uani 1 1 d . U . . .
O2B O 0.29371(8) 0.62986(12) 0.38301(9) 0.0462(5) Uani 1 1 d . U . . .
C1B C 0.46092(9) 0.76601(12) 0.28949(10) 0.0219(5) Uani 1 1 d . U . . .
C2B C 0.44050(9) 0.78931(12) 0.23410(10) 0.0224(5) Uani 1 1 d . U . . .
H2B H 0.4627 0.8254 0.2143 0.027 Uiso 1 1 calc R U . . .
C3B C 0.39117(9) 0.76538(12) 0.20475(10) 0.0218(5) Uani 1 1 d . U . . .
C4B C 0.51662(9) 0.80166(13) 0.30905(11) 0.0271(5) Uani 1 1 d . U . . .
C5B C 0.38051(10) 0.80094(14) 0.14471(11) 0.0299(6) Uani 1 1 d . U . . .
C6B C 0.45680(9) 0.69657(14) 0.38159(10) 0.0264(5) Uani 1 1 d . U . . .
C7B C 0.44037(10) 0.74166(15) 0.42822(11) 0.0327(6) Uani 1 1 d . U . . .
C8B C 0.45125(11) 0.71147(17) 0.48360(12) 0.0410(7) Uani 1 1 d . U . . .
H8B H 0.4401 0.7409 0.5157 0.049 Uiso 1 1 calc R U . . .
C9B C 0.47778(11) 0.63990(17) 0.49257(12) 0.0406(7) Uani 1 1 d . U . . .
H9B H 0.4837 0.6194 0.5306 0.049 Uiso 1 1 calc R U . . .
C10B C 0.49571(10) 0.59799(16) 0.44684(12) 0.0371(6) Uani 1 1 d . U . . .
H10C H 0.5150 0.5494 0.4539 0.045 Uiso 1 1 calc R U . . .
C11B C 0.48629(9) 0.62490(14) 0.39001(11) 0.0293(6) Uani 1 1 d . U . . .
C12B C 0.30500(9) 0.69106(13) 0.19280(10) 0.0236(5) Uani 1 1 d . U . . .
C13B C 0.25589(10) 0.73249(13) 0.19968(11) 0.0281(5) Uani 1 1 d . U . . .
C14B C 0.20739(10) 0.70106(15) 0.17366(11) 0.0345(6) Uani 1 1 d . U . . .
H14B H 0.1736 0.7279 0.1782 0.041 Uiso 1 1 calc R U . . .
C15B C 0.20734(10) 0.63212(15) 0.14161(11) 0.0356(6) Uani 1 1 d . U . . .
H15B H 0.1739 0.6121 0.1239 0.043 Uiso 1 1 calc R U . . .
C16B C 0.25599(10) 0.59235(14) 0.13531(11) 0.0321(6) Uani 1 1 d . U . . .
H16B H 0.2558 0.5448 0.1131 0.039 Uiso 1 1 calc R U . . .
C17B C 0.30553(9) 0.62049(13) 0.16084(10) 0.0243(5) Uani 1 1 d . U . . .
C18B C 0.50554(10) 0.57598(14) 0.34042(11) 0.0333(6) Uani 1 1 d . U . . .
H18C H 0.4990 0.6081 0.3044 0.040 Uiso 1 1 calc R U . . .
C19B C 0.56762(11) 0.55714(17) 0.34805(14) 0.0494(8) Uani 1 1 d . U . . .
H19G H 0.5789 0.5281 0.3142 0.074 Uiso 1 1 calc R U . . .
H19H H 0.5750 0.5243 0.3826 0.074 Uiso 1 1 calc R U . . .
H19I H 0.5885 0.6070 0.3522 0.074 Uiso 1 1 calc R U . . .
C20B C 0.47256(11) 0.49912(15) 0.33291(13) 0.0443(7) Uani 1 1 d . U . . .
H20G H 0.4836 0.4708 0.2986 0.067 Uiso 1 1 calc R U . . .
H20H H 0.4332 0.5118 0.3283 0.067 Uiso 1 1 calc R U . . .
H20I H 0.4797 0.4653 0.3670 0.067 Uiso 1 1 calc R U . . .
C21B C 0.40837(12) 0.81846(16) 0.41984(13) 0.0447(7) Uani 1 1 d . U . . .
H21C H 0.4081 0.8332 0.3782 0.054 Uiso 1 1 calc R U . . .
C22B C 0.43571(15) 0.88767(19) 0.45535(14) 0.0627(9) Uani 1 1 d . U . . .
H22G H 0.4145 0.9367 0.4480 0.094 Uiso 1 1 calc R U . . .
H22H H 0.4734 0.8955 0.4440 0.094 Uiso 1 1 calc R U . . .
H22I H 0.4366 0.8746 0.4965 0.094 Uiso 1 1 calc R U . . .
C23B C 0.34921(13) 0.8071(2) 0.43457(16) 0.0626(9) Uani 1 1 d . U . . .
H23G H 0.3284 0.8560 0.4256 0.094 Uiso 1 1 calc R U . . .
H23H H 0.3482 0.7951 0.4757 0.094 Uiso 1 1 calc R U . . .
H23I H 0.3328 0.7628 0.4119 0.094 Uiso 1 1 calc R U . . .
C24B C 0.35780(10) 0.57236(13) 0.15553(11) 0.0300(6) Uani 1 1 d . U . . .
H24C H 0.3896 0.6053 0.1711 0.036 Uiso 1 1 calc R U . . .
C25B C 0.36778(13) 0.55012(18) 0.09394(12) 0.0498(7) Uani 1 1 d . U . . .
H25G H 0.4030 0.5220 0.0931 0.075 Uiso 1 1 calc R U . . .
H25H H 0.3688 0.5985 0.0705 0.075 Uiso 1 1 calc R U . . .
H25I H 0.3380 0.5154 0.0784 0.075 Uiso 1 1 calc R U . . .
C26B C 0.35576(12) 0.49611(16) 0.19235(13) 0.0469(7) Uani 1 1 d . U . . .
H26G H 0.3505 0.5106 0.2324 0.070 Uiso 1 1 calc R U . . .
H26H H 0.3904 0.4668 0.1905 0.070 Uiso 1 1 calc R U . . .
H26I H 0.3251 0.4625 0.1775 0.070 Uiso 1 1 calc R U . . .
C27B C 0.25430(10) 0.80782(14) 0.23584(12) 0.0348(6) Uani 1 1 d . U . . .
H27B H 0.2930 0.8271 0.2432 0.042 Uiso 1 1 calc R U . . .
C28B C 0.23128(12) 0.79005(19) 0.29428(13) 0.0517(8) Uani 1 1 d . U . . .
H28G H 0.2535 0.7485 0.3142 0.078 Uiso 1 1 calc R U . . .
H28H H 0.1931 0.7717 0.2883 0.078 Uiso 1 1 calc R U . . .
H28I H 0.2325 0.8386 0.3178 0.078 Uiso 1 1 calc R U . . .
C29B C 0.22145(12) 0.87364(16) 0.20465(14) 0.0537(8) Uani 1 1 d . U . . .
H29G H 0.2242 0.9225 0.2277 0.081 Uiso 1 1 calc R U . . .
H29H H 0.1828 0.8575 0.1990 0.081 Uiso 1 1 calc R U . . .
H29I H 0.2362 0.8833 0.1671 0.081 Uiso 1 1 calc R U . . .
F1B F 0.55269(6) 0.74714(9) 0.32790(8) 0.0500(4) Uani 1 1 d . U . . .
F2B F 0.51273(6) 0.85327(10) 0.35301(7) 0.0507(4) Uani 1 1 d . U . . .
F3B F 0.54042(6) 0.84275(9) 0.26870(7) 0.0446(4) Uani 1 1 d . U . . .
F4B F 0.42189(6) 0.84557(8) 0.12809(6) 0.0408(4) Uani 1 1 d . U . . .
F5B F 0.33583(7) 0.84625(10) 0.14067(7) 0.0521(4) Uani 1 1 d . U . . .
F6B F 0.37272(7) 0.74472(9) 0.10418(6) 0.0464(4) Uani 1 1 d . U . . .
N4A N 0.14160(8) 0.57971(13) 0.38921(9) 0.0376(5) Uani 1 1 d D U . . .
C30A C 0.1702(4) 0.6455(5) 0.4245(4) 0.0378(15) Uani 0.75(2) 1 d D U P F 1
H30A H 0.1716 0.6938 0.4002 0.045 Uiso 0.75(2) 1 calc R U P F 1
H30B H 0.2087 0.6289 0.4348 0.045 Uiso 0.75(2) 1 calc R U P F 1
C31A C 0.1430(2) 0.6668(5) 0.4796(3) 0.0423(14) Uani 0.75(2) 1 d D U P F 1
H31A H 0.1039 0.6806 0.4703 0.051 Uiso 0.75(2) 1 calc R U P F 1
H31B H 0.1444 0.6204 0.5059 0.051 Uiso 0.75(2) 1 calc R U P F 1
C32A C 0.1724(3) 0.7371(4) 0.5093(3) 0.0459(16) Uani 0.75(2) 1 d D U P F 1
H32A H 0.1712 0.7826 0.4821 0.055 Uiso 0.75(2) 1 calc R U P F 1
H32B H 0.1519 0.7528 0.5429 0.055 Uiso 0.75(2) 1 calc R U P F 1
C33A C 0.2313(4) 0.7223(7) 0.5295(6) 0.052(2) Uani 0.75(2) 1 d D U P F 1
H33A H 0.2456 0.7684 0.5517 0.077 Uiso 0.75(2) 1 calc R U P F 1
H33B H 0.2532 0.7141 0.4962 0.077 Uiso 0.75(2) 1 calc R U P F 1
H33C H 0.2335 0.6747 0.5540 0.077 Uiso 0.75(2) 1 calc R U P F 1
C30C C 0.1698(13) 0.6522(18) 0.4176(14) 0.044(3) Uani 0.25(2) 1 d D U P F 2
H30C H 0.1738 0.6923 0.3870 0.052 Uiso 0.25(2) 1 calc R U P F 2
H30D H 0.2075 0.6355 0.4312 0.052 Uiso 0.25(2) 1 calc R U P F 2
C31C C 0.1450(7) 0.6947(16) 0.4678(9) 0.048(2) Uani 0.25(2) 1 d D U P F 2
H31C H 0.1123 0.7255 0.4531 0.058 Uiso 0.25(2) 1 calc R U P F 2
H31D H 0.1327 0.6546 0.4954 0.058 Uiso 0.25(2) 1 calc R U P F 2
C32C C 0.1862(9) 0.7506(11) 0.4987(9) 0.047(3) Uani 0.25(2) 1 d D U P F 2
H32C H 0.1958 0.7930 0.4715 0.056 Uiso 0.25(2) 1 calc R U P F 2
H32D H 0.1683 0.7765 0.5308 0.056 Uiso 0.25(2) 1 calc R U P F 2
C33C C 0.2384(10) 0.712(2) 0.5225(18) 0.052(5) Uani 0.25(2) 1 d D U P F 2
H33D H 0.2599 0.7497 0.5466 0.078 Uiso 0.25(2) 1 calc R U P F 2
H33E H 0.2599 0.6943 0.4906 0.078 Uiso 0.25(2) 1 calc R U P F 2
H33F H 0.2293 0.6652 0.5457 0.078 Uiso 0.25(2) 1 calc R U P F 2
C34A C 0.0847(2) 0.6057(6) 0.3649(3) 0.0472(11) Uani 0.795(6) 1 d D U P F 1
H34A H 0.0673 0.5603 0.3435 0.057 Uiso 0.795(6) 1 calc R U P F 1
H34B H 0.0620 0.6179 0.3976 0.057 Uiso 0.795(6) 1 calc R U P F 1
C35A C 0.0838(2) 0.6774(6) 0.3252(3) 0.0553(14) Uani 0.795(6) 1 d D U P F 1
H35A H 0.1137 0.6727 0.2985 0.066 Uiso 0.795(6) 1 calc R U P F 1
H35B H 0.0902 0.7266 0.3482 0.066 Uiso 0.795(6) 1 calc R U P F 1
C36A C 0.0275(2) 0.6831(4) 0.2900(2) 0.0701(16) Uani 0.795(6) 1 d D U P F 1
H36A H -0.0018 0.6764 0.3172 0.084 Uiso 0.795(6) 1 calc R U P F 1
H36B H 0.0239 0.7377 0.2741 0.084 Uiso 0.795(6) 1 calc R U P F 1
C37A C 0.01710(17) 0.6315(3) 0.2461(2) 0.0684(14) Uani 0.795(6) 1 d D U P F 1
H37A H -0.0180 0.6453 0.2254 0.103 Uiso 0.795(6) 1 calc R U P F 1
H37B H 0.0151 0.5773 0.2613 0.103 Uiso 0.795(6) 1 calc R U P F 1
H37C H 0.0467 0.6346 0.2196 0.103 Uiso 0.795(6) 1 calc R U P F 1
C34C C 0.0877(7) 0.607(2) 0.3586(8) 0.051(3) Uani 0.205(6) 1 d D U P F 2
H34C H 0.0622 0.6229 0.3880 0.061 Uiso 0.205(6) 1 calc R U P F 2
H34D H 0.0709 0.5612 0.3371 0.061 Uiso 0.205(6) 1 calc R U P F 2
C35C C 0.0928(8) 0.676(3) 0.3167(13) 0.055(3) Uani 0.205(6) 1 d D U P F 2
H35C H 0.1102 0.6578 0.2818 0.066 Uiso 0.205(6) 1 calc R U P F 2
H35D H 0.1159 0.7189 0.3351 0.066 Uiso 0.205(6) 1 calc R U P F 2
C36C C 0.0342(9) 0.7080(14) 0.3004(7) 0.059(3) Uani 0.205(6) 1 d D U P F 2
H36C H 0.0080 0.6697 0.3160 0.071 Uiso 0.205(6) 1 calc R U P F 2
H36D H 0.0302 0.7585 0.3217 0.071 Uiso 0.205(6) 1 calc R U P F 2
C37C C 0.0167(7) 0.7220(11) 0.2459(6) 0.065(4) Uani 0.205(6) 1 d D U P F 2
H37D H -0.0194 0.6972 0.2378 0.097 Uiso 0.205(6) 1 calc R U P F 2
H37E H 0.0430 0.6996 0.2202 0.097 Uiso 0.205(6) 1 calc R U P F 2
H37F H 0.0137 0.7797 0.2396 0.097 Uiso 0.205(6) 1 calc R U P F 2
C38A C 0.17916(10) 0.55647(15) 0.34224(11) 0.0327(6) Uani 1 1 d . U . . .
H38A H 0.1907 0.6058 0.3230 0.039 Uiso 1 1 calc R U . . .
H38B H 0.2127 0.5316 0.3608 0.039 Uiso 1 1 calc R U . . .
C39A C 0.15530(10) 0.50014(15) 0.29636(11) 0.0364(6) Uani 1 1 d . U . . .
H39A H 0.1414 0.4516 0.3147 0.044 Uiso 1 1 calc R U . . .
H39B H 0.1241 0.5261 0.2743 0.044 Uiso 1 1 calc R U . . .
C40A C 0.19914(11) 0.47780(16) 0.25614(11) 0.0394(6) Uani 1 1 d . U . . .
H40A H 0.2280 0.4462 0.2777 0.047 Uiso 1 1 calc R U . . .
H40B H 0.2165 0.5270 0.2423 0.047 Uiso 1 1 calc R U . . .
C41A C 0.17613(13) 0.42987(17) 0.20449(12) 0.0503(8) Uani 1 1 d . U . . .
H41A H 0.2059 0.4169 0.1797 0.075 Uiso 1 1 calc R U . . .
H41B H 0.1480 0.4613 0.1826 0.075 Uiso 1 1 calc R U . . .
H41C H 0.1596 0.3805 0.2179 0.075 Uiso 1 1 calc R U . . .
C42A C 0.13172(11) 0.50884(17) 0.42831(12) 0.0413(7) Uani 1 1 d . U . . .
H42A H 0.1042 0.5246 0.4556 0.050 Uiso 1 1 calc R U . . .
H42B H 0.1155 0.4651 0.4042 0.050 Uiso 1 1 calc R U . . .
C43A C 0.18209(11) 0.47693(17) 0.46270(12) 0.0426(7) Uani 1 1 d . U . . .
H43A H 0.2043 0.5219 0.4792 0.051 Uiso 1 1 calc R U . . .
H43B H 0.2052 0.4464 0.4370 0.051 Uiso 1 1 calc R U . . .
C44A C 0.16473(12) 0.42300(17) 0.51123(13) 0.0468(7) Uani 1 1 d . U . . .
H44A H 0.1435 0.3774 0.4943 0.056 Uiso 1 1 calc R U . . .
H44B H 0.1403 0.4532 0.5357 0.056 Uiso 1 1 calc R U . . .
C45A C 0.21389(14) 0.3914(2) 0.54880(15) 0.0640(9) Uani 1 1 d . U . . .
H45A H 0.2007 0.3563 0.5787 0.096 Uiso 1 1 calc R U . . .
H45B H 0.2342 0.4362 0.5670 0.096 Uiso 1 1 calc R U . . .
H45C H 0.2382 0.3613 0.5248 0.096 Uiso 1 1 calc R U . . .
N4B N 0.37158(8) 0.28238(11) 0.40820(9) 0.0325(5) Uani 1 1 d D U . . .
C30B C 0.3498(3) 0.2324(3) 0.45576(16) 0.0333(9) Uani 0.822(10) 1 d D U P G 1
H30E H 0.3403 0.1788 0.4403 0.040 Uiso 0.822(10) 1 calc R U P G 1
H30F H 0.3155 0.2570 0.4681 0.040 Uiso 0.822(10) 1 calc R U P G 1
C31B C 0.39045(19) 0.2235(3) 0.5083(2) 0.0465(11) Uani 0.822(10) 1 d D U P G 1
H31E H 0.4250 0.1991 0.4966 0.056 Uiso 0.822(10) 1 calc R U P G 1
H31F H 0.3993 0.2766 0.5250 0.056 Uiso 0.822(10) 1 calc R U P G 1
C32B C 0.3653(2) 0.1711(3) 0.5533(2) 0.0557(13) Uani 0.822(10) 1 d D U P G 1
H32E H 0.3550 0.1192 0.5356 0.067 Uiso 0.822(10) 1 calc R U P G 1
H32F H 0.3933 0.1610 0.5852 0.067 Uiso 0.822(10) 1 calc R U P G 1
C33B C 0.3150(3) 0.2076(3) 0.5777(2) 0.0701(17) Uani 0.822(10) 1 d D U P G 1
H33G H 0.3025 0.1734 0.6084 0.105 Uiso 0.822(10) 1 calc R U P G 1
H33H H 0.2855 0.2126 0.5470 0.105 Uiso 0.822(10) 1 calc R U P G 1
H33I H 0.3243 0.2605 0.5934 0.105 Uiso 0.822(10) 1 calc R U P G 1
C30D C 0.3534(14) 0.2442(12) 0.4634(5) 0.040(3) Uani 0.178(10) 1 d D U P G 2
H30G H 0.3492 0.1869 0.4542 0.049 Uiso 0.178(10) 1 calc R U P G 2
H30H H 0.3157 0.2646 0.4674 0.049 Uiso 0.178(10) 1 calc R U P G 2
C31D C 0.3809(8) 0.2464(14) 0.5243(9) 0.047(3) Uani 0.178(10) 1 d D U P G 2
H31G H 0.4180 0.2224 0.5239 0.057 Uiso 0.178(10) 1 calc R U P G 2
H31H H 0.3855 0.3026 0.5367 0.057 Uiso 0.178(10) 1 calc R U P G 2
C32D C 0.3481(8) 0.2020(15) 0.5679(8) 0.055(3) Uani 0.178(10) 1 d D U P G 2
H32G H 0.3367 0.1496 0.5515 0.066 Uiso 0.178(10) 1 calc R U P G 2
H32H H 0.3722 0.1921 0.6031 0.066 Uiso 0.178(10) 1 calc R U P G 2
C33D C 0.2975(9) 0.2464(16) 0.5842(12) 0.083(6) Uani 0.178(10) 1 d D U P G 2
H33J H 0.2819 0.2197 0.6169 0.125 Uiso 0.178(10) 1 calc R U P G 2
H33K H 0.2701 0.2470 0.5513 0.125 Uiso 0.178(10) 1 calc R U P G 2
H33L H 0.3075 0.3012 0.5950 0.125 Uiso 0.178(10) 1 calc R U P G 2
C34B C 0.32594(10) 0.28251(14) 0.36046(11) 0.0298(6) Uani 1 1 d . U . . .
H34E H 0.3192 0.2268 0.3479 0.036 Uiso 1 1 calc R U . . .
H34F H 0.2919 0.3022 0.3767 0.036 Uiso 1 1 calc R U . . .
C35B C 0.33627(12) 0.33179(16) 0.30804(11) 0.0404(6) Uani 1 1 d . U . . .
H35E H 0.3748 0.3246 0.2979 0.048 Uiso 1 1 calc R U . . .
H35F H 0.3306 0.3889 0.3165 0.048 Uiso 1 1 calc R U . . .
C36B C 0.29705(12) 0.30627(16) 0.25728(12) 0.0445(7) Uani 1 1 d . U . . .
H36E H 0.2601 0.2959 0.2712 0.053 Uiso 1 1 calc R U . . .
H36F H 0.2935 0.3501 0.2288 0.053 Uiso 1 1 calc R U . . .
C37B C 0.31755(15) 0.2315(2) 0.22824(15) 0.0643(9) Uani 1 1 d . U . . .
H37G H 0.2910 0.2158 0.1967 0.096 Uiso 1 1 calc R U . . .
H37H H 0.3215 0.1882 0.2565 0.096 Uiso 1 1 calc R U . . .
H37I H 0.3533 0.2423 0.2128 0.096 Uiso 1 1 calc R U . . .
C38B C 0.42416(10) 0.24644(15) 0.38783(14) 0.0437(7) Uani 1 1 d . U . . .
H38C H 0.4362 0.2795 0.3557 0.052 Uiso 1 1 calc R U . . .
H38D H 0.4530 0.2504 0.4198 0.052 Uiso 1 1 calc R U . . .
C39B C 0.42126(11) 0.16086(15) 0.36781(14) 0.0444(7) Uani 1 1 d . U . . .
H39C H 0.4112 0.1264 0.4000 0.053 Uiso 1 1 calc R U . . .
H39D H 0.3923 0.1555 0.3361 0.053 Uiso 1 1 calc R U . . .
C40B C 0.47549(12) 0.13380(17) 0.34712(17) 0.0592(9) Uani 1 1 d . U . . .
H40C H 0.5043 0.1399 0.3789 0.071 Uiso 1 1 calc R U . . .
H40D H 0.4854 0.1688 0.3151 0.071 Uiso 1 1 calc R U . . .
C41B C 0.47504(13) 0.04830(18) 0.32660(16) 0.0607(9) Uani 1 1 d . U . . .
H41D H 0.5115 0.0342 0.3144 0.091 Uiso 1 1 calc R U . . .
H41E H 0.4477 0.0422 0.2940 0.091 Uiso 1 1 calc R U . . .
H41F H 0.4656 0.0131 0.3581 0.091 Uiso 1 1 calc R U . . .
C42B C 0.38583(10) 0.36680(14) 0.42744(12) 0.0349(6) Uani 1 1 d . U . . .
H42C H 0.4190 0.3642 0.4544 0.042 Uiso 1 1 calc R U . . .
H42D H 0.3960 0.3971 0.3932 0.042 Uiso 1 1 calc R U . . .
C43B C 0.34282(10) 0.41387(14) 0.45612(11) 0.0342(6) Uani 1 1 d . U . . .
H43C H 0.3303 0.3841 0.4896 0.041 Uiso 1 1 calc R U . . .
H43D H 0.3107 0.4235 0.4287 0.041 Uiso 1 1 calc R U . . .
C44B C 0.36867(11) 0.49327(15) 0.47596(12) 0.0366(6) Uani 1 1 d . U . . .
H44C H 0.4027 0.4823 0.5003 0.044 Uiso 1 1 calc R U . . .
H44D H 0.3792 0.5232 0.4417 0.044 Uiso 1 1 calc R U . . .
C45B C 0.33116(12) 0.54469(16) 0.50954(13) 0.0464(7) Uani 1 1 d . U . . .
H45D H 0.3506 0.5935 0.5220 0.070 Uiso 1 1 calc R U . . .
H45E H 0.3203 0.5154 0.5434 0.070 Uiso 1 1 calc R U . . .
H45F H 0.2983 0.5585 0.4850 0.070 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Five frame 
series were integrated and filtered for statistical outliers using SAINT 
(Bruker, 2014) then corrected for absorption by integration using 
SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale the combined 
data.  No decay correction was applied.    
;

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 N3A 1.923(2) . ?
Cu1A N1A 1.942(2) . ?
Cu1A N2A 1.975(2) . ?
N1A C1A 1.326(3) . ?
N1A C6A 1.413(4) . ?
N1A C6C 1.483(7) . ?
N2A C3A 1.311(3) . ?
N2A C12A 1.428(3) . ?
N3A O1A 1.208(3) . ?
N3A O2A 1.251(2) . ?
C1A C2A 1.398(4) . ?
C1A C4A 1.529(4) . ?
C2A C3A 1.400(4) . ?
C3A C5C 1.524(6) . ?
C3A C5A 1.545(6) . ?
C4A F2A 1.326(3) . ?
C4A F1A 1.330(3) . ?
C4A F3A 1.336(3) . ?
C5A F5A 1.313(7) . ?
C5A F6A 1.318(7) . ?
C5A F4A 1.340(7) . ?
C5C F6C 1.301(7) . ?
C5C F5C 1.305(7) . ?
C5C F4C 1.329(7) . ?
C6A C11A 1.392(5) . ?
C6A C7A 1.405(5) . ?
C7A C8A 1.388(6) . ?
C7A C18A 1.506(6) . ?
C8A C9A 1.377(6) . ?
C9A C10A 1.376(6) . ?
C10A C11A 1.392(5) . ?
C11A C21A 1.515(5) . ?
C18A C20A 1.535(5) . ?
C18A C19A 1.545(5) . ?
C21A C23A 1.526(5) . ?
C21A C22A 1.531(5) . ?
C6C C11C 1.415(7) . ?
C6C C7C 1.435(7) . ?
C7C C8C 1.398(9) . ?
C7C C18C 1.508(9) . ?
C8C C9C 1.376(9) . ?
C9C C10C 1.377(8) . ?
C10C C11C 1.397(7) . ?
C11C C21C 1.513(8) . ?
C18C C20C 1.533(8) . ?
C18C C19C 1.554(8) . ?
C21C C22C 1.527(8) . ?
C21C C23C 1.533(8) . ?
C12A C13A 1.400(4) . ?
C12A C17A 1.404(4) . ?
C13A C14A 1.402(4) . ?
C13A C24C 1.524(7) . ?
C13A C24A 1.526(7) . ?
C14A C15A 1.363(5) . ?
C15A C16A 1.388(4) . ?
C16A C17A 1.382(4) . ?
C17A C27A 1.521(4) . ?
C24A C25A 1.497(8) . ?
C24A C26A 1.524(8) . ?
C24C C25C 1.487(9) . ?
C24C C26C 1.507(8) . ?
C27A C28A 1.518(6) . ?
C27A C28C 1.526(8) . ?
C27A C29C 1.530(7) . ?
C27A C29A 1.534(6) . ?
Cu1B N3B 1.920(2) . ?
Cu1B N2B 1.9473(18) . ?
Cu1B N1B 1.9557(17) . ?
N1B C1B 1.310(3) . ?
N1B C6B 1.441(3) . ?
N2B C3B 1.318(3) . ?
N2B C12B 1.437(3) . ?
N3B O1B 1.191(3) . ?
N3B O2B 1.264(3) . ?
C1B C2B 1.405(3) . ?
C1B C4B 1.524(3) . ?
C2B C3B 1.400(3) . ?
C3B C5B 1.524(3) . ?
C4B F1B 1.323(3) . ?
C4B F3B 1.328(3) . ?
C4B F2B 1.348(3) . ?
C5B F5B 1.325(3) . ?
C5B F4B 1.333(3) . ?
C5B F6B 1.338(3) . ?
C6B C7B 1.402(3) . ?
C6B C11B 1.408(3) . ?
C7B C8B 1.393(4) . ?
C7B C21B 1.512(4) . ?
C8B C9B 1.373(4) . ?
C9B C10B 1.370(4) . ?
C10B C11B 1.401(3) . ?
C11B C18B 1.515(4) . ?
C12B C17B 1.399(3) . ?
C12B C13B 1.401(3) . ?
C13B C14B 1.394(3) . ?
C13B C27B 1.520(3) . ?
C14B C15B 1.376(4) . ?
C15B C16B 1.376(4) . ?
C16B C17B 1.391(3) . ?
C17B C24B 1.519(3) . ?
C18B C20B 1.523(3) . ?
C18B C19B 1.543(3) . ?
C21B C23B 1.514(4) . ?
C21B C22B 1.549(4) . ?
C24B C25B 1.515(4) . ?
C24B C26B 1.542(3) . ?
C27B C29B 1.519(4) . ?
C27B C28B 1.533(4) . ?
N4A C30A 1.516(4) . ?
N4A C38A 1.521(3) . ?
N4A C34C 1.521(9) . ?
N4A C34A 1.523(4) . ?
N4A C30C 1.525(8) . ?
N4A C42A 1.526(4) . ?
C30A C31A 1.525(5) . ?
C31A C32A 1.520(5) . ?
C32A C33A 1.499(5) . ?
C30C C31C 1.525(9) . ?
C31C C32C 1.520(9) . ?
C32C C33C 1.501(10) . ?
C34A C35A 1.517(5) . ?
C35A C36A 1.553(6) . ?
C36A C37A 1.349(6) . ?
C34C C35C 1.524(10) . ?
C35C C36C 1.547(10) . ?
C36C C37C 1.330(11) . ?
C38A C39A 1.512(3) . ?
C39A C40A 1.512(4) . ?
C40A C41A 1.521(3) . ?
C42A C43A 1.517(4) . ?
C43A C44A 1.528(4) . ?
C44A C45A 1.529(4) . ?
N4B C30B 1.512(4) . ?
N4B C34B 1.518(3) . ?
N4B C38B 1.519(3) . ?
N4B C42B 1.519(3) . ?
N4B C30D 1.526(9) . ?
C30B C31B 1.528(5) . ?
C31B C32B 1.525(5) . ?
C32B C33B 1.512(7) . ?
C30D C31D 1.526(9) . ?
C31D C32D 1.525(10) . ?
C32D C33D 1.509(12) . ?
C34B C35B 1.508(3) . ?
C35B C36B 1.529(4) . ?
C36B C37B 1.525(4) . ?
C38B C39B 1.510(4) . ?
C39B C40B 1.505(4) . ?
C40B C41B 1.512(4) . ?
C42B C43B 1.502(4) . ?
C43B C44B 1.532(3) . ?
C44B C45B 1.511(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Cu1A N1A 135.79(8) . . ?
N3A Cu1A N2A 126.57(8) . . ?
N1A Cu1A N2A 97.60(8) . . ?
C1A N1A C6A 123.1(6) . . ?
C1A N1A C6C 125.6(12) . . ?
C1A N1A Cu1A 121.63(17) . . ?
C6A N1A Cu1A 115.3(6) . . ?
C6C N1A Cu1A 111.9(12) . . ?
C3A N2A C12A 124.7(2) . . ?
C3A N2A Cu1A 121.71(18) . . ?
C12A N2A Cu1A 113.55(15) . . ?
O1A N3A O2A 119.0(2) . . ?
O1A N3A Cu1A 122.95(16) . . ?
O2A N3A Cu1A 118.01(16) . . ?
N1A C1A C2A 125.9(2) . . ?
N1A C1A C4A 118.7(2) . . ?
C2A C1A C4A 115.4(2) . . ?
C1A C2A C3A 127.6(2) . . ?
N2A C3A C2A 125.4(2) . . ?
N2A C3A C5C 123.8(4) . . ?
C2A C3A C5C 110.8(3) . . ?
N2A C3A C5A 119.3(4) . . ?
C2A C3A C5A 115.2(3) . . ?
F2A C4A F1A 106.9(2) . . ?
F2A C4A F3A 106.2(2) . . ?
F1A C4A F3A 105.5(2) . . ?
F2A C4A C1A 112.8(2) . . ?
F1A C4A C1A 111.3(2) . . ?
F3A C4A C1A 113.5(2) . . ?
F5A C5A F6A 102.7(6) . . ?
F5A C5A F4A 105.5(5) . . ?
F6A C5A F4A 104.8(6) . . ?
F5A C5A C3A 113.8(5) . . ?
F6A C5A C3A 114.2(6) . . ?
F4A C5A C3A 114.6(5) . . ?
F6C C5C F5C 109.7(6) . . ?
F6C C5C F4C 106.0(6) . . ?
F5C C5C F4C 107.0(6) . . ?
F6C C5C C3A 114.1(6) . . ?
F5C C5C C3A 110.4(6) . . ?
F4C C5C C3A 109.3(5) . . ?
C11A C6A C7A 123.7(4) . . ?
C11A C6A N1A 118.1(4) . . ?
C7A C6A N1A 117.3(4) . . ?
C8A C7A C6A 116.4(4) . . ?
C8A C7A C18A 120.5(4) . . ?
C6A C7A C18A 123.2(4) . . ?
C9A C8A C7A 121.4(4) . . ?
C10A C9A C8A 120.7(4) . . ?
C9A C10A C11A 121.0(5) . . ?
C10A C11A C6A 116.9(4) . . ?
C10A C11A C21A 120.5(4) . . ?
C6A C11A C21A 122.6(4) . . ?
C7A C18A C20A 111.4(3) . . ?
C7A C18A C19A 111.8(4) . . ?
C20A C18A C19A 109.9(3) . . ?
C11A C21A C23A 113.3(5) . . ?
C11A C21A C22A 110.6(4) . . ?
C23A C21A C22A 109.8(5) . . ?
C11C C6C C7C 116.3(6) . . ?
C11C C6C N1A 119.8(7) . . ?
C7C C6C N1A 123.9(7) . . ?
C8C C7C C6C 121.6(7) . . ?
C8C C7C C18C 119.1(7) . . ?
C6C C7C C18C 118.9(7) . . ?
C9C C8C C7C 120.3(8) . . ?
C8C C9C C10C 119.0(8) . . ?
C9C C10C C11C 122.7(8) . . ?
C10C C11C C6C 119.7(7) . . ?
C10C C11C C21C 118.6(8) . . ?
C6C C11C C21C 121.6(8) . . ?
C7C C18C C20C 111.7(7) . . ?
C7C C18C C19C 111.9(8) . . ?
C20C C18C C19C 109.3(7) . . ?
C11C C21C C22C 111.7(9) . . ?
C11C C21C C23C 112.8(9) . . ?
C22C C21C C23C 109.2(9) . . ?
C13A C12A C17A 122.7(3) . . ?
C13A C12A N2A 117.8(2) . . ?
C17A C12A N2A 119.3(2) . . ?
C12A C13A C14A 117.4(3) . . ?
C12A C13A C24C 118.7(6) . . ?
C14A C13A C24C 123.3(6) . . ?
C12A C13A C24A 124.5(6) . . ?
C14A C13A C24A 117.9(6) . . ?
C15A C14A C13A 120.7(3) . . ?
C14A C15A C16A 121.0(3) . . ?
C17A C16A C15A 121.1(3) . . ?
C16A C17A C12A 117.2(3) . . ?
C16A C17A C27A 121.5(3) . . ?
C12A C17A C27A 121.3(2) . . ?
C25A C24A C26A 107.7(7) . . ?
C25A C24A C13A 109.2(10) . . ?
C26A C24A C13A 120.1(8) . . ?
C25C C24C C26C 111.6(8) . . ?
C25C C24C C13A 113.7(12) . . ?
C26C C24C C13A 107.1(8) . . ?
C28A C27A C17A 114.9(10) . . ?
C17A C27A C28C 105.4(17) . . ?
C17A C27A C29C 121(2) . . ?
C28C C27A C29C 111.0(7) . . ?
C28A C27A C29A 111.2(5) . . ?
C17A C27A C29A 109.4(8) . . ?
N3B Cu1B N2B 133.74(7) . . ?
N3B Cu1B N1B 128.03(8) . . ?
N2B Cu1B N1B 98.22(7) . . ?
C1B N1B C6B 125.41(18) . . ?
C1B N1B Cu1B 121.34(15) . . ?
C6B N1B Cu1B 113.22(14) . . ?
C3B N2B C12B 124.64(18) . . ?
C3B N2B Cu1B 121.33(14) . . ?
C12B N2B Cu1B 114.03(14) . . ?
O1B N3B O2B 119.2(2) . . ?
O1B N3B Cu1B 122.95(19) . . ?
O2B N3B Cu1B 117.78(17) . . ?
N1B C1B C2B 125.9(2) . . ?
N1B C1B C4B 119.41(19) . . ?
C2B C1B C4B 114.7(2) . . ?
C3B C2B C1B 127.4(2) . . ?
N2B C3B C2B 125.9(2) . . ?
N2B C3B C5B 119.14(19) . . ?
C2B C3B C5B 114.99(19) . . ?
F1B C4B F3B 106.4(2) . . ?
F1B C4B F2B 105.76(19) . . ?
F3B C4B F2B 104.94(18) . . ?
F1B C4B C1B 112.67(18) . . ?
F3B C4B C1B 114.48(19) . . ?
F2B C4B C1B 111.9(2) . . ?
F5B C5B F4B 106.82(19) . . ?
F5B C5B F6B 106.10(19) . . ?
F4B C5B F6B 105.5(2) . . ?
F5B C5B C3B 112.2(2) . . ?
F4B C5B C3B 113.54(19) . . ?
F6B C5B C3B 112.11(18) . . ?
C7B C6B C11B 121.5(2) . . ?
C7B C6B N1B 119.3(2) . . ?
C11B C6B N1B 118.6(2) . . ?
C8B C7B C6B 118.2(2) . . ?
C8B C7B C21B 119.6(2) . . ?
C6B C7B C21B 122.1(2) . . ?
C9B C8B C7B 121.2(3) . . ?
C10B C9B C8B 120.1(2) . . ?
C9B C10B C11B 121.7(3) . . ?
C10B C11B C6B 117.2(2) . . ?
C10B C11B C18B 120.2(2) . . ?
C6B C11B C18B 122.5(2) . . ?
C17B C12B C13B 121.2(2) . . ?
C17B C12B N2B 118.94(19) . . ?
C13B C12B N2B 119.4(2) . . ?
C14B C13B C12B 117.9(2) . . ?
C14B C13B C27B 120.2(2) . . ?
C12B C13B C27B 121.9(2) . . ?
C15B C14B C13B 121.5(2) . . ?
C16B C15B C14B 119.7(2) . . ?
C15B C16B C17B 121.2(2) . . ?
C16B C17B C12B 118.4(2) . . ?
C16B C17B C24B 119.5(2) . . ?
C12B C17B C24B 122.04(19) . . ?
C11B C18B C20B 111.0(2) . . ?
C11B C18B C19B 111.9(2) . . ?
C20B C18B C19B 110.2(2) . . ?
C7B C21B C23B 110.7(2) . . ?
C7B C21B C22B 111.8(2) . . ?
C23B C21B C22B 110.8(3) . . ?
C25B C24B C17B 113.3(2) . . ?
C25B C24B C26B 109.5(2) . . ?
C17B C24B C26B 109.8(2) . . ?
C29B C27B C13B 111.9(2) . . ?
C29B C27B C28B 110.7(2) . . ?
C13B C27B C28B 110.6(2) . . ?
C30A N4A C38A 107.3(4) . . ?
C38A N4A C34C 106.4(8) . . ?
C30A N4A C34A 111.5(6) . . ?
C38A N4A C34A 112.5(3) . . ?
C38A N4A C30C 103.9(9) . . ?
C34C N4A C30C 108(2) . . ?
C30A N4A C42A 109.3(5) . . ?
C38A N4A C42A 110.7(2) . . ?
C34C N4A C42A 110.4(14) . . ?
C34A N4A C42A 105.6(4) . . ?
C30C N4A C42A 116.6(15) . . ?
N4A C30A C31A 114.6(5) . . ?
C32A C31A C30A 110.2(4) . . ?
C33A C32A C31A 115.2(4) . . ?
N4A C30C C31C 121.0(15) . . ?
C32C C31C C30C 111.6(10) . . ?
C33C C32C C31C 114.8(12) . . ?
C35A C34A N4A 115.4(5) . . ?
C34A C35A C36A 110.2(4) . . ?
C37A C36A C35A 118.3(5) . . ?
N4A C34C C35C 115.1(18) . . ?
C34C C35C C36C 107.9(12) . . ?
C37C C36C C35C 121.8(16) . . ?
C39A C38A N4A 116.5(2) . . ?
C40A C39A C38A 109.7(2) . . ?
C39A C40A C41A 112.4(2) . . ?
C43A C42A N4A 115.8(2) . . ?
C42A C43A C44A 110.2(2) . . ?
C43A C44A C45A 112.5(2) . . ?
C30B N4B C34B 105.1(3) . . ?
C30B N4B C38B 110.6(3) . . ?
C34B N4B C38B 111.3(2) . . ?
C30B N4B C42B 112.7(3) . . ?
C34B N4B C42B 110.85(17) . . ?
C38B N4B C42B 106.34(18) . . ?
C34B N4B C30D 112.1(11) . . ?
C38B N4B C30D 113.2(13) . . ?
C42B N4B C30D 102.5(7) . . ?
N4B C30B C31B 113.5(4) . . ?
C32B C31B C30B 109.6(3) . . ?
C33B C32B C31B 113.3(3) . . ?
N4B C30D C31D 129.5(17) . . ?
C32D C31D C30D 112.8(11) . . ?
C33D C32D C31D 113.5(13) . . ?
C35B C34B N4B 116.0(2) . . ?
C34B C35B C36B 110.0(2) . . ?
C37B C36B C35B 111.5(2) . . ?
C39B C38B N4B 116.8(2) . . ?
C40B C39B C38B 111.2(2) . . ?
C39B C40B C41B 113.5(3) . . ?
C43B C42B N4B 118.0(2) . . ?
C42B C43B C44B 107.9(2) . . ?
C45B C44B C43B 113.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C1A C2A -179.1(3) . . . . ?
C6C N1A C1A C2A -169.3(5) . . . . ?
Cu1A N1A C1A C2A -0.9(3) . . . . ?
C6A N1A C1A C4A 2.2(4) . . . . ?
C6C N1A C1A C4A 12.0(6) . . . . ?
Cu1A N1A C1A C4A -179.56(17) . . . . ?
N1A C1A C2A C3A 3.0(4) . . . . ?
C4A C1A C2A C3A -178.3(3) . . . . ?
C12A N2A C3A C2A 175.2(2) . . . . ?
Cu1A N2A C3A C2A -1.6(4) . . . . ?
C12A N2A C3A C5C -5.8(5) . . . . ?
Cu1A N2A C3A C5C 177.5(4) . . . . ?
C12A N2A C3A C5A -1.7(5) . . . . ?
Cu1A N2A C3A C5A -178.5(3) . . . . ?
C1A C2A C3A N2A -1.5(5) . . . . ?
C1A C2A C3A C5C 179.3(4) . . . . ?
C1A C2A C3A C5A 175.4(4) . . . . ?
N1A C1A C4A F2A -59.5(3) . . . . ?
C2A C1A C4A F2A 121.6(2) . . . . ?
N1A C1A C4A F1A 60.6(3) . . . . ?
C2A C1A C4A F1A -118.2(3) . . . . ?
N1A C1A C4A F3A 179.6(2) . . . . ?
C2A C1A C4A F3A 0.7(3) . . . . ?
N2A C3A C5A F5A -164.5(6) . . . . ?
C2A C3A C5A F5A 18.4(8) . . . . ?
N2A C3A C5A F6A -47.0(8) . . . . ?
C2A C3A C5A F6A 135.9(7) . . . . ?
N2A C3A C5A F4A 73.9(7) . . . . ?
C2A C3A C5A F4A -103.3(7) . . . . ?
N2A C3A C5C F6C -3.6(9) . . . . ?
C2A C3A C5C F6C 175.6(6) . . . . ?
N2A C3A C5C F5C -127.7(7) . . . . ?
C2A C3A C5C F5C 51.5(7) . . . . ?
N2A C3A C5C F4C 114.8(6) . . . . ?
C2A C3A C5C F4C -66.0(7) . . . . ?
C1A N1A C6A C11A 93.2(10) . . . . ?
Cu1A N1A C6A C11A -85.2(10) . . . . ?
C1A N1A C6A C7A -97.5(10) . . . . ?
Cu1A N1A C6A C7A 84.2(9) . . . . ?
C11A C6A C7A C8A -2.5(14) . . . . ?
N1A C6A C7A C8A -171.2(7) . . . . ?
C11A C6A C7A C18A 176.8(8) . . . . ?
N1A C6A C7A C18A 8.1(14) . . . . ?
C6A C7A C8A C9A 1.2(9) . . . . ?
C18A C7A C8A C9A -178.2(4) . . . . ?
C7A C8A C9A C10A 0.0(7) . . . . ?
C8A C9A C10A C11A 0.1(8) . . . . ?
C9A C10A C11A C6A -1.4(11) . . . . ?
C9A C10A C11A C21A 177.7(6) . . . . ?
C7A C6A C11A C10A 2.6(15) . . . . ?
N1A C6A C11A C10A 171.2(9) . . . . ?
C7A C6A C11A C21A -176.4(9) . . . . ?
N1A C6A C11A C21A -7.8(14) . . . . ?
C8A C7A C18A C20A 74.6(5) . . . . ?
C6A C7A C18A C20A -104.8(8) . . . . ?
C8A C7A C18A C19A -48.8(6) . . . . ?
C6A C7A C18A C19A 131.9(8) . . . . ?
C10A C11A C21A C23A 51.0(8) . . . . ?
C6A C11A C21A C23A -130.0(10) . . . . ?
C10A C11A C21A C22A -72.7(8) . . . . ?
C6A C11A C21A C22A 106.2(10) . . . . ?
C1A N1A C6C C11C 85(2) . . . . ?
Cu1A N1A C6C C11C -85(2) . . . . ?
C1A N1A C6C C7C -94(2) . . . . ?
Cu1A N1A C6C C7C 96(2) . . . . ?
C11C C6C C7C C8C 7(3) . . . . ?
N1A C6C C7C C8C -174.2(18) . . . . ?
C11C C6C C7C C18C 180.0(15) . . . . ?
N1A C6C C7C C18C -1(3) . . . . ?
C6C C7C C8C C9C -2(2) . . . . ?
C18C C7C C8C C9C -175.4(10) . . . . ?
C7C C8C C9C C10C -2.0(17) . . . . ?
C8C C9C C10C C11C 1.6(18) . . . . ?
C9C C10C C11C C6C 3(2) . . . . ?
C9C C10C C11C C21C 179.5(11) . . . . ?
C7C C6C C11C C10C -7(3) . . . . ?
N1A C6C C11C C10C 173.9(19) . . . . ?
C7C C6C C11C C21C 176.7(16) . . . . ?
N1A C6C C11C C21C -2(3) . . . . ?
C8C C7C C18C C20C 74.3(12) . . . . ?
C6C C7C C18C C20C -98.9(17) . . . . ?
C8C C7C C18C C19C -48.6(13) . . . . ?
C6C C7C C18C C19C 138.2(16) . . . . ?
C10C C11C C21C C22C -74.1(16) . . . . ?
C6C C11C C21C C22C 102(2) . . . . ?
C10C C11C C21C C23C 49.3(17) . . . . ?
C6C C11C C21C C23C -135(2) . . . . ?
C3A N2A C12A C13A -92.1(3) . . . . ?
Cu1A N2A C12A C13A 84.9(2) . . . . ?
C3A N2A C12A C17A 93.5(3) . . . . ?
Cu1A N2A C12A C17A -89.5(2) . . . . ?
C17A C12A C13A C14A -0.2(4) . . . . ?
N2A C12A C13A C14A -174.4(2) . . . . ?
C17A C12A C13A C24C 170.8(5) . . . . ?
N2A C12A C13A C24C -3.4(6) . . . . ?
C17A C12A C13A C24A -175.4(5) . . . . ?
N2A C12A C13A C24A 10.5(6) . . . . ?
C12A C13A C14A C15A -0.2(4) . . . . ?
C24C C13A C14A C15A -170.8(6) . . . . ?
C24A C13A C14A C15A 175.3(5) . . . . ?
C13A C14A C15A C16A 0.7(5) . . . . ?
C14A C15A C16A C17A -0.8(5) . . . . ?
C15A C16A C17A C12A 0.4(4) . . . . ?
C15A C16A C17A C27A 179.9(3) . . . . ?
C13A C12A C17A C16A 0.1(4) . . . . ?
N2A C12A C17A C16A 174.2(2) . . . . ?
C13A C12A C17A C27A -179.4(2) . . . . ?
N2A C12A C17A C27A -5.3(4) . . . . ?
C12A C13A C24A C25A -104.9(10) . . . . ?
C14A C13A C24A C25A 80.0(11) . . . . ?
C12A C13A C24A C26A 130.0(10) . . . . ?
C14A C13A C24A C26A -45.1(13) . . . . ?
C12A C13A C24C C25C -130.4(10) . . . . ?
C14A C13A C24C C25C 40.1(13) . . . . ?
C12A C13A C24C C26C 105.9(9) . . . . ?
C14A C13A C24C C26C -83.7(12) . . . . ?
C16A C17A C27A C28A -74.5(10) . . . . ?
C12A C17A C27A C28A 105.0(10) . . . . ?
C16A C17A C27A C28C -71.1(16) . . . . ?
C12A C17A C27A C28C 108.4(16) . . . . ?
C16A C17A C27A C29C 55.6(18) . . . . ?
C12A C17A C27A C29C -124.9(18) . . . . ?
C16A C17A C27A C29A 51.3(8) . . . . ?
C12A C17A C27A C29A -129.2(8) . . . . ?
C6B N1B C1B C2B -177.3(2) . . . . ?
Cu1B N1B C1B C2B 0.2(3) . . . . ?
C6B N1B C1B C4B 3.0(3) . . . . ?
Cu1B N1B C1B C4B -179.50(15) . . . . ?
N1B C1B C2B C3B -0.6(4) . . . . ?
C4B C1B C2B C3B 179.0(2) . . . . ?
C12B N2B C3B C2B -178.3(2) . . . . ?
Cu1B N2B C3B C2B 0.5(3) . . . . ?
C12B N2B C3B C5B 1.6(3) . . . . ?
Cu1B N2B C3B C5B -179.51(15) . . . . ?
C1B C2B C3B N2B 0.2(4) . . . . ?
C1B C2B C3B C5B -179.7(2) . . . . ?
N1B C1B C4B F1B 51.2(3) . . . . ?
C2B C1B C4B F1B -128.5(2) . . . . ?
N1B C1B C4B F3B 172.9(2) . . . . ?
C2B C1B C4B F3B -6.8(3) . . . . ?
N1B C1B C4B F2B -67.8(3) . . . . ?
C2B C1B C4B F2B 112.5(2) . . . . ?
N2B C3B C5B F5B 62.8(3) . . . . ?
C2B C3B C5B F5B -117.2(2) . . . . ?
N2B C3B C5B F4B -175.9(2) . . . . ?
C2B C3B C5B F4B 4.1(3) . . . . ?
N2B C3B C5B F6B -56.5(3) . . . . ?
C2B C3B C5B F6B 123.5(2) . . . . ?
C1B N1B C6B C7B 91.4(3) . . . . ?
Cu1B N1B C6B C7B -86.3(2) . . . . ?
C1B N1B C6B C11B -97.3(3) . . . . ?
Cu1B N1B C6B C11B 85.0(2) . . . . ?
C11B C6B C7B C8B -3.6(3) . . . . ?
N1B C6B C7B C8B 167.4(2) . . . . ?
C11B C6B C7B C21B -179.6(2) . . . . ?
N1B C6B C7B C21B -8.6(3) . . . . ?
C6B C7B C8B C9B 0.6(4) . . . . ?
C21B C7B C8B C9B 176.7(2) . . . . ?
C7B C8B C9B C10B 2.1(4) . . . . ?
C8B C9B C10B C11B -2.0(4) . . . . ?
C9B C10B C11B C6B -0.9(3) . . . . ?
C9B C10B C11B C18B -178.5(2) . . . . ?
C7B C6B C11B C10B 3.7(3) . . . . ?
N1B C6B C11B C10B -167.37(19) . . . . ?
C7B C6B C11B C18B -178.7(2) . . . . ?
N1B C6B C11B C18B 10.2(3) . . . . ?
C3B N2B C12B C17B 93.2(3) . . . . ?
Cu1B N2B C12B C17B -85.7(2) . . . . ?
C3B N2B C12B C13B -94.0(3) . . . . ?
Cu1B N2B C12B C13B 87.1(2) . . . . ?
C17B C12B C13B C14B 0.1(3) . . . . ?
N2B C12B C13B C14B -172.6(2) . . . . ?
C17B C12B C13B C27B 178.0(2) . . . . ?
N2B C12B C13B C27B 5.4(3) . . . . ?
C12B C13B C14B C15B -0.7(4) . . . . ?
C27B C13B C14B C15B -178.7(2) . . . . ?
C13B C14B C15B C16B 0.7(4) . . . . ?
C14B C15B C16B C17B 0.1(4) . . . . ?
C15B C16B C17B C12B -0.7(4) . . . . ?
C15B C16B C17B C24B 176.7(2) . . . . ?
C13B C12B C17B C16B 0.6(3) . . . . ?
N2B C12B C17B C16B 173.3(2) . . . . ?
C13B C12B C17B C24B -176.7(2) . . . . ?
N2B C12B C17B C24B -4.0(3) . . . . ?
C10B C11B C18B C20B 68.6(3) . . . . ?
C6B C11B C18B C20B -108.9(2) . . . . ?
C10B C11B C18B C19B -54.9(3) . . . . ?
C6B C11B C18B C19B 127.6(2) . . . . ?
C8B C7B C21B C23B -68.1(3) . . . . ?
C6B C7B C21B C23B 107.9(3) . . . . ?
C8B C7B C21B C22B 56.0(3) . . . . ?
C6B C7B C21B C22B -128.1(3) . . . . ?
C16B C17B C24B C25B 51.9(3) . . . . ?
C12B C17B C24B C25B -130.8(2) . . . . ?
C16B C17B C24B C26B -70.7(3) . . . . ?
C12B C17B C24B C26B 106.5(3) . . . . ?
C14B C13B C27B C29B -49.3(3) . . . . ?
C12B C13B C27B C29B 132.8(3) . . . . ?
C14B C13B C27B C28B 74.6(3) . . . . ?
C12B C13B C27B C28B -103.3(3) . . . . ?
C38A N4A C30A C31A -170.3(7) . . . . ?
C34A N4A C30A C31A 66.1(9) . . . . ?
C42A N4A C30A C31A -50.2(9) . . . . ?
N4A C30A C31A C32A -175.9(7) . . . . ?
C30A C31A C32A C33A -63.4(9) . . . . ?
C38A N4A C30C C31C 180(3) . . . . ?
C34C N4A C30C C31C 67(3) . . . . ?
C42A N4A C30C C31C -58(4) . . . . ?
N4A C30C C31C C32C 166(3) . . . . ?
C30C C31C C32C C33C -58(3) . . . . ?
C30A N4A C34A C35A 60.2(7) . . . . ?
C38A N4A C34A C35A -60.4(7) . . . . ?
C42A N4A C34A C35A 178.7(5) . . . . ?
N4A C34A C35A C36A 163.7(6) . . . . ?
C34A C35A C36A C37A -74.8(7) . . . . ?
C38A N4A C34C C35C -58(2) . . . . ?
C30C N4A C34C C35C 53(3) . . . . ?
C42A N4A C34C C35C -178.2(19) . . . . ?
N4A C34C C35C C36C -167(2) . . . . ?
C34C C35C C36C C37C -132(2) . . . . ?
C30A N4A C38A C39A -171.3(5) . . . . ?
C34C N4A C38A C39A -50.5(17) . . . . ?
C34A N4A C38A C39A -48.3(5) . . . . ?
C30C N4A C38A C39A -164.6(18) . . . . ?
C42A N4A C38A C39A 69.5(3) . . . . ?
N4A C38A C39A C40A -175.3(2) . . . . ?
C38A C39A C40A C41A -172.6(2) . . . . ?
C30A N4A C42A C43A -54.1(5) . . . . ?
C38A N4A C42A C43A 63.9(3) . . . . ?
C34C N4A C42A C43A -178.5(13) . . . . ?
C34A N4A C42A C43A -174.1(4) . . . . ?
C30C N4A C42A C43A -54.6(14) . . . . ?
N4A C42A C43A C44A 164.4(2) . . . . ?
C42A C43A C44A C45A -177.9(3) . . . . ?
C34B N4B C30B C31B 179.1(3) . . . . ?
C38B N4B C30B C31B 58.8(4) . . . . ?
C42B N4B C30B C31B -60.1(4) . . . . ?
N4B C30B C31B C32B -179.0(4) . . . . ?
C30B C31B C32B C33B -64.6(5) . . . . ?
C34B N4B C30D C31D -166(2) . . . . ?
C38B N4B C30D C31D 67(3) . . . . ?
C42B N4B C30D C31D -47(3) . . . . ?
N4B C30D C31D C32D 178(2) . . . . ?
C30D C31D C32D C33D -75(3) . . . . ?
C30B N4B C34B C35B 177.5(3) . . . . ?
C38B N4B C34B C35B -62.8(3) . . . . ?
C42B N4B C34B C35B 55.4(3) . . . . ?
C30D N4B C34B C35B 169.3(11) . . . . ?
N4B C34B C35B C36B 162.1(2) . . . . ?
C34B C35B C36B C37B -80.7(3) . . . . ?
C30B N4B C38B C39B 55.6(4) . . . . ?
C34B N4B C38B C39B -60.9(3) . . . . ?
C42B N4B C38B C39B 178.3(2) . . . . ?
C30D N4B C38B C39B 66.5(8) . . . . ?
N4B C38B C39B C40B 178.2(3) . . . . ?
C38B C39B C40B C41B 179.9(3) . . . . ?
C30B N4B C42B C43B -51.9(4) . . . . ?
C34B N4B C42B C43B 65.6(3) . . . . ?
C38B N4B C42B C43B -173.2(2) . . . . ?
C30D N4B C42B C43B -54.2(14) . . . . ?
N4B C42B C43B C44B 175.1(2) . . . . ?
C42B C43B C44B C45B -175.8(2) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_iPr2NNF6_Cu-O2N-Cu_iPr2NNF6
_database_code_depnum_ccdc_archive 'CCDC 1511516'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[iPr2NNF6]Cu-O2N-Cu[iPr2NNF6]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H70 Cu2 F12 N5 O2'
_chemical_formula_sum            'C58 H70 Cu2 F12 N5 O2'
_chemical_formula_weight         1224.27
_journal_name_requested          'Chem. Commun.'

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.7216(6)
_cell_length_b                   22.2834(6)
_cell_length_c                   16.5124(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.473(2)
_cell_angle_gamma                90
_cell_volume                     7772.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.28
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             2540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45773
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9636
_reflns_number_gt                8245
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+7.8126P] 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         9636
_refine_ls_number_parameters     397
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_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 0.60183(2) 0.68292(2) 0.76431(2) 0.01479(5) Uani 1 1 d D . . . .
N1 N 0.66890(6) 0.63824(5) 0.83532(7) 0.0169(2) Uani 1 1 d . . . . .
N2 N 0.65456(5) 0.72940(5) 0.70954(7) 0.0168(2) Uani 1 1 d . . . . .
N3 N 0.51358(11) 0.68211(9) 0.7519(3) 0.0187(7) Uani 0.490(3) 1 d D . P A -1
O1 O 0.47460(10) 0.65034(11) 0.69956(15) 0.0195(5) Uani 0.490(3) 1 d D U P A -1
O2 O 0.48476(9) 0.71471(11) 0.79460(15) 0.0201(6) Uani 0.490(3) 1 d D U P A -1
N3B N 0.51358(11) 0.68211(9) 0.7519(3) 0.0187(7) Uani 0.010(3) 1 d D . P A -2
O1B O 0.5341(6) 0.675(6) 0.8301(12) 0.027(12) Uani 0.010(3) 1 d D U P A -2
O2B O 0.5190(5) 0.689(6) 0.6773(11) 0.021(11) Uani 0.010(3) 1 d D U P A -2
C1 C 0.72916(7) 0.64558(6) 0.83541(9) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.75274(7) 0.68506(6) 0.78472(9) 0.0202(3) Uani 1 1 d . . . . .
H2A H 0.7973 0.6857 0.7906 0.024 Uiso 1 1 calc R U . . .
C3 C 0.71656(7) 0.72388(6) 0.72586(9) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.77934(7) 0.60746(7) 0.89434(10) 0.0251(3) Uani 1 1 d . . . . .
C5 C 0.75414(7) 0.76275(7) 0.67774(10) 0.0243(3) Uani 1 1 d . . . . .
C6 C 0.64551(6) 0.59584(6) 0.88694(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.62587(7) 0.53908(6) 0.85373(9) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.59419(7) 0.50224(7) 0.89885(9) 0.0227(3) Uani 1 1 d . . . . .
H8A H 0.5807 0.4635 0.8782 0.027 Uiso 1 1 calc R U . . .
C9 C 0.58213(8) 0.52144(7) 0.97359(10) 0.0243(3) Uani 1 1 d . . . . .
H9A H 0.5591 0.4964 1.0026 0.029 Uiso 1 1 calc R U . . .
C10 C 0.60357(8) 0.57704(7) 1.00615(9) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.5961 0.5892 1.0582 0.029 Uiso 1 1 calc R U . . .
C11 C 0.63586(7) 0.61539(6) 0.96390(9) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.61865(6) 0.77029(6) 0.64871(9) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.60399(7) 0.82711(7) 0.67643(10) 0.0234(3) Uani 1 1 d . . . . .
C14 C 0.56153(8) 0.86259(7) 0.61958(12) 0.0305(4) Uani 1 1 d . . . . .
H14A H 0.5507 0.9013 0.6360 0.037 Uiso 1 1 calc R U . . .
C15 C 0.53503(8) 0.84257(8) 0.54010(12) 0.0341(4) Uani 1 1 d . . . . .
H15A H 0.5055 0.8671 0.5029 0.041 Uiso 1 1 calc R U . . .
C16 C 0.55126(8) 0.78704(8) 0.51434(11) 0.0291(3) Uani 1 1 d . . . . .
H16A H 0.5332 0.7741 0.4591 0.035 Uiso 1 1 calc R U . . .
C17 C 0.59350(7) 0.74956(7) 0.56776(9) 0.0214(3) Uani 1 1 d . . . . .
C18 C 0.63555(8) 0.51903(7) 0.76931(9) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.6642 0.5487 0.7512 0.027 Uiso 1 1 calc R U . . .
C19 C 0.65852(9) 0.67654(7) 0.99964(10) 0.0265(3) Uani 1 1 d . . . . .
H19A H 0.6876 0.6931 0.9664 0.032 Uiso 1 1 calc R U . . .
C20 C 0.63195(8) 0.84919(7) 0.76426(11) 0.0286(3) Uani 1 1 d . . . . .
H20A H 0.6688 0.8229 0.7892 0.034 Uiso 1 1 calc R U . . .
C21 C 0.60988(8) 0.68821(7) 0.53836(10) 0.0265(3) Uani 1 1 d . . . . .
H21A H 0.6468 0.6718 0.5804 0.032 Uiso 1 1 calc R U . . .
C22 C 0.57278(9) 0.51880(9) 0.70442(11) 0.0364(4) Uani 1 1 d . . . . .
H22A H 0.5805 0.5103 0.6494 0.055 Uiso 1 1 calc R U . . .
H22B H 0.5525 0.5581 0.7035 0.055 Uiso 1 1 calc R U . . .
H22C H 0.5450 0.4878 0.7186 0.055 Uiso 1 1 calc R U . . .
C23 C 0.66657(9) 0.45696(8) 0.77252(11) 0.0327(4) Uani 1 1 d . . . . .
H23A H 0.6734 0.4469 0.7175 0.049 Uiso 1 1 calc R U . . .
H23B H 0.6388 0.4269 0.7888 0.049 Uiso 1 1 calc R U . . .
H23C H 0.7073 0.4574 0.8133 0.049 Uiso 1 1 calc R U . . .
C24 C 0.60379(10) 0.72042(8) 0.99297(13) 0.0405(4) Uani 1 1 d . . . . .
H24A H 0.6204 0.7601 1.0122 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5757 0.7063 1.0276 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5800 0.7231 0.9348 0.061 Uiso 1 1 calc R U . . .
C25 C 0.69558(11) 0.67195(9) 1.09039(11) 0.0393(4) Uani 1 1 d . . . . .
H25A H 0.7130 0.7114 1.1097 0.059 Uiso 1 1 calc R U . . .
H25B H 0.7303 0.6431 1.0946 0.059 Uiso 1 1 calc R U . . .
H25C H 0.6673 0.6584 1.1250 0.059 Uiso 1 1 calc R U . . .
C26 C 0.58417(12) 0.84477(11) 0.81902(14) 0.0494(5) Uani 1 1 d . . . . .
H26A H 0.6049 0.8557 0.8764 0.074 Uiso 1 1 calc R U . . .
H26B H 0.5682 0.8036 0.8178 0.074 Uiso 1 1 calc R U . . .
H26C H 0.5488 0.8722 0.7979 0.074 Uiso 1 1 calc R U . . .
C27 C 0.65606(11) 0.91379(8) 0.76627(15) 0.0452(5) Uani 1 1 d . . . . .
H27A H 0.6771 0.9246 0.8235 0.068 Uiso 1 1 calc R U . . .
H27B H 0.6203 0.9409 0.7459 0.068 Uiso 1 1 calc R U . . .
H27C H 0.6862 0.9172 0.7306 0.068 Uiso 1 1 calc R U . . .
C28 C 0.62775(10) 0.69147(10) 0.45434(12) 0.0406(4) Uani 1 1 d . . . . .
H28A H 0.6423 0.6520 0.4405 0.061 Uiso 1 1 calc R U . . .
H28B H 0.6617 0.7209 0.4574 0.061 Uiso 1 1 calc R U . . .
H28C H 0.5907 0.7036 0.4112 0.061 Uiso 1 1 calc R U . . .
C29 C 0.55432(12) 0.64487(9) 0.53103(16) 0.0496(6) Uani 1 1 d . . . . .
H29A H 0.5671 0.6047 0.5171 0.074 Uiso 1 1 calc R U . . .
H29B H 0.5186 0.6587 0.4871 0.074 Uiso 1 1 calc R U . . .
H29C H 0.5416 0.6434 0.5841 0.074 Uiso 1 1 calc R U . . .
F1 F 0.77383(5) 0.60973(6) 0.97295(6) 0.0440(3) Uani 1 1 d . . . . .
F2 F 0.77523(5) 0.54993(5) 0.87207(8) 0.0404(3) Uani 1 1 d . . . . .
F3 F 0.83819(4) 0.62501(5) 0.89595(7) 0.0365(2) Uani 1 1 d . . . . .
F4 F 0.81644(4) 0.75298(5) 0.70154(7) 0.0361(2) Uani 1 1 d . . . . .
F5 F 0.73720(5) 0.75240(5) 0.59631(6) 0.0362(2) Uani 1 1 d . . . . .
F6 F 0.74577(5) 0.82132(4) 0.68885(8) 0.0366(2) 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Five 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2014) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale 
the combined data.  No decay correction was applied.    
;

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 N3B 1.880(2) . ?
Cu1 N3 1.880(2) . ?
Cu1 N2 1.9196(12) . ?
Cu1 N1 1.9216(12) . ?
Cu1 O1B 2.029(9) . ?
Cu1 O2B 2.029(9) . ?
N1 C1 1.3187(18) . ?
N1 C6 1.4419(18) . ?
N2 C3 1.3163(18) . ?
N2 C12 1.4430(17) . ?
N3 O2 1.274(3) . ?
N3 O1 1.274(4) . ?
N3B O1B 1.273(9) . ?
N3B O2B 1.273(9) . ?
C1 C2 1.392(2) . ?
C1 C4 1.537(2) . ?
C2 C3 1.398(2) . ?
C3 C5 1.533(2) . ?
C4 F2 1.3309(19) . ?
C4 F3 1.3310(18) . ?
C4 F1 1.332(2) . ?
C5 F5 1.3288(19) . ?
C5 F4 1.3362(17) . ?
C5 F6 1.3363(19) . ?
C6 C11 1.405(2) . ?
C6 C7 1.405(2) . ?
C7 C8 1.393(2) . ?
C7 C18 1.5244(19) . ?
C8 C9 1.388(2) . ?
C9 C10 1.387(2) . ?
C10 C11 1.392(2) . ?
C11 C19 1.520(2) . ?
C12 C17 1.399(2) . ?
C12 C13 1.408(2) . ?
C13 C14 1.398(2) . ?
C13 C20 1.518(2) . ?
C14 C15 1.379(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.393(2) . ?
C17 C21 1.520(2) . ?
C18 C22 1.525(2) . ?
C18 C23 1.534(2) . ?
C19 C24 1.523(2) . ?
C19 C25 1.530(2) . ?
C20 C27 1.529(2) . ?
C20 C26 1.530(3) . ?
C21 C28 1.527(2) . ?
C21 C29 1.528(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
N3B Cu1 N2 131.21(11) . . ?
N3 Cu1 N2 131.21(11) . . ?
N3B Cu1 N1 132.11(11) . . ?
N3 Cu1 N1 132.11(11) . . ?
N2 Cu1 N1 96.68(5) . . ?
N3B Cu1 O1B 37.8(3) . . ?
N2 Cu1 O1B 152(4) . . ?
N1 Cu1 O1B 99.8(17) . . ?
N3B Cu1 O2B 37.8(3) . . ?
N2 Cu1 O2B 99.0(17) . . ?
N1 Cu1 O2B 153(4) . . ?
O1B Cu1 O2B 75.6(5) . . ?
C1 N1 C6 124.54(12) . . ?
C1 N1 Cu1 123.21(10) . . ?
C6 N1 Cu1 112.25(9) . . ?
C3 N2 C12 124.25(12) . . ?
C3 N2 Cu1 123.19(10) . . ?
C12 N2 Cu1 112.56(9) . . ?
O2 N3 O1 110.9(2) . . ?
O2 N3 Cu1 123.7(2) . . ?
O1 N3 Cu1 125.4(2) . . ?
O1B N3B O2B 154.9(8) . . ?
O1B N3B Cu1 77.5(5) . . ?
O2B N3B Cu1 77.5(5) . . ?
N3B O1B Cu1 64.8(4) . . ?
N3B O2B Cu1 64.7(4) . . ?
N1 C1 C2 125.59(13) . . ?
N1 C1 C4 119.31(13) . . ?
C2 C1 C4 115.09(13) . . ?
C1 C2 C3 125.67(13) . . ?
N2 C3 C2 125.66(13) . . ?
N2 C3 C5 118.95(13) . . ?
C2 C3 C5 115.39(12) . . ?
F2 C4 F3 106.91(13) . . ?
F2 C4 F1 106.88(14) . . ?
F3 C4 F1 105.85(13) . . ?
F2 C4 C1 111.43(13) . . ?
F3 C4 C1 112.73(13) . . ?
F1 C4 C1 112.61(13) . . ?
F5 C5 F4 106.98(13) . . ?
F5 C5 F6 107.10(13) . . ?
F4 C5 F6 106.23(13) . . ?
F5 C5 C3 111.78(13) . . ?
F4 C5 C3 112.37(13) . . ?
F6 C5 C3 112.00(13) . . ?
C11 C6 C7 122.45(13) . . ?
C11 C6 N1 118.62(12) . . ?
C7 C6 N1 118.43(12) . . ?
C8 C7 C6 117.69(13) . . ?
C8 C7 C18 120.45(13) . . ?
C6 C7 C18 121.79(13) . . ?
C9 C8 C7 120.86(14) . . ?
C10 C9 C8 120.28(14) . . ?
C9 C10 C11 121.13(14) . . ?
C10 C11 C6 117.52(14) . . ?
C10 C11 C19 120.74(14) . . ?
C6 C11 C19 121.74(14) . . ?
C17 C12 C13 122.67(13) . . ?
C17 C12 N2 118.94(13) . . ?
C13 C12 N2 117.91(13) . . ?
C14 C13 C12 117.01(15) . . ?
C14 C13 C20 120.86(15) . . ?
C12 C13 C20 122.12(14) . . ?
C15 C14 C13 121.34(16) . . ?
C14 C15 C16 120.23(15) . . ?
C15 C16 C17 121.33(16) . . ?
C16 C17 C12 117.38(15) . . ?
C16 C17 C21 120.37(15) . . ?
C12 C17 C21 122.24(13) . . ?
C7 C18 C22 110.62(13) . . ?
C7 C18 C23 112.68(13) . . ?
C22 C18 C23 109.57(14) . . ?
C11 C19 C24 111.76(15) . . ?
C11 C19 C25 111.66(14) . . ?
C24 C19 C25 109.71(15) . . ?
C13 C20 C27 112.62(15) . . ?
C13 C20 C26 111.60(14) . . ?
C27 C20 C26 108.89(16) . . ?
C17 C21 C28 112.04(14) . . ?
C17 C21 C29 110.74(14) . . ?
C28 C21 C29 108.75(16) . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060



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

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1511517'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H50 Cu F6 N2 P'
_chemical_formula_sum            'C47 H50 Cu F6 N2 P'
_chemical_formula_weight         851.40

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'
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      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                   12.7356(3)
_cell_length_b                   16.3289(4)
_cell_length_c                   23.5452(6)
_cell_angle_alpha                81.7000(10)
_cell_angle_beta                 82.8510(10)
_cell_angle_gamma                73.6750(10)
_cell_volume                     4631.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.08
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_measurement_device       'Bruker APEX DUO/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57618
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.308
_diffrn_reflns_theta_max         29.120
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24660
_reflns_number_gt                20960
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 V2014.9-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4 (Bruker, 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v2014-4 (Bruker, 2014)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2015).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.4854P] 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         24660
_refine_ls_number_parameters     1310
_refine_ls_number_restraints     980
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_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 0.21067(2) 0.30750(2) 0.12128(2) 0.02356(5) Uani 1 1 d . . . . .
P1 P 0.27553(3) 0.37503(3) 0.17682(2) 0.02367(8) Uani 1 1 d . . . . .
N1 N 0.28476(11) 0.23378(10) 0.06040(6) 0.0344(3) Uani 1 1 d D . . . .
N2 N 0.05696(10) 0.31063(8) 0.11254(5) 0.0233(2) Uani 1 1 d . . . . .
C1 C 0.22566(16) 0.21599(13) 0.02471(8) 0.0440(4) Uani 1 1 d . . . . .
C2 C 0.11062(16) 0.23545(13) 0.02783(8) 0.0422(4) Uani 1 1 d . . . . .
H2 H 0.0808 0.2211 -0.0032 0.051 Uiso 1 1 calc R U . . .
C3 C 0.03437(13) 0.27341(10) 0.07105(7) 0.0309(3) Uani 1 1 d . . . . .
C4 C 0.27823(19) 0.16624(17) -0.02749(10) 0.0700(7) Uani 1 1 d D U . . .
F1 F 0.2660(6) 0.0882(3) -0.0199(4) 0.0759(19) Uani 0.477(3) 1 d D U P A 1
F2 F 0.3862(3) 0.1605(5) -0.0415(3) 0.0712(17) Uani 0.477(3) 1 d D U P A 1
F3 F 0.2287(6) 0.2107(6) -0.0752(2) 0.076(2) Uani 0.477(3) 1 d D U P A 1
F1B F 0.2381(10) 0.0989(6) -0.0301(6) 0.072(2) Uani 0.287(3) 1 d D U P A 2
F2B F 0.3869(5) 0.1259(7) -0.0241(4) 0.087(3) Uani 0.287(3) 1 d D U P A 2
F3B F 0.2608(10) 0.2132(10) -0.0783(5) 0.085(3) Uani 0.287(3) 1 d D U P A 2
F1C F 0.3028(11) 0.0817(4) -0.0067(5) 0.091(3) Uani 0.236(3) 1 d D U P A 3
F2C F 0.3647(8) 0.1825(10) -0.0571(5) 0.086(3) Uani 0.236(3) 1 d D U P A 3
F3C F 0.2031(7) 0.1651(9) -0.0636(4) 0.102(3) Uani 0.236(3) 1 d D U P A 3
C5 C -0.08145(15) 0.26323(12) 0.06935(9) 0.0398(4) Uani 1 1 d . . . . .
F4 F -0.09847(10) 0.19757(8) 0.10701(6) 0.0536(3) Uani 1 1 d . . . . .
F5 F -0.09838(10) 0.24659(9) 0.01761(6) 0.0553(3) Uani 1 1 d . . . . .
F6 F -0.16302(9) 0.33130(8) 0.08240(6) 0.0533(3) Uani 1 1 d . . . . .
C6 C 0.4002(4) 0.1922(5) 0.0571(6) 0.0351(17) Uani 0.617(10) 1 d D U P B 1
C7 C 0.4355(4) 0.1070(3) 0.0808(2) 0.0370(11) Uani 0.617(10) 1 d D U P B 1
C8 C 0.5485(4) 0.0689(4) 0.0800(3) 0.0467(13) Uani 0.617(10) 1 d D U P B 1
H8 H 0.5748 0.0111 0.0964 0.056 Uiso 0.617(10) 1 calc R U P B 1
C9 C 0.6216(5) 0.1142(4) 0.0558(3) 0.0538(15) Uani 0.617(10) 1 d D U P B 1
H9 H 0.6983 0.0876 0.0553 0.065 Uiso 0.617(10) 1 calc R U P B 1
C10 C 0.5848(5) 0.1972(4) 0.0326(3) 0.0540(17) Uani 0.617(10) 1 d D U P B 1
H10 H 0.6369 0.2270 0.0152 0.065 Uiso 0.617(10) 1 calc R U P B 1
C11 C 0.4726(5) 0.2405(4) 0.0333(4) 0.0503(17) Uani 0.617(10) 1 d D U P B 1
C18 C 0.3546(4) 0.0573(3) 0.1082(2) 0.0414(10) Uani 0.617(10) 1 d D U P B 1
H18 H 0.2866 0.0784 0.0874 0.050 Uiso 0.617(10) 1 calc R U P B 1
C19 C 0.4003(16) -0.0414(5) 0.1050(6) 0.077(3) Uani 0.617(10) 1 d D U P B 1
H19A H 0.4644 -0.0639 0.1273 0.116 Uiso 0.617(10) 1 calc R U P B 1
H19B H 0.4218 -0.0520 0.0647 0.116 Uiso 0.617(10) 1 calc R U P B 1
H19C H 0.3433 -0.0701 0.1210 0.116 Uiso 0.617(10) 1 calc R U P B 1
C20 C 0.3241(4) 0.0745(3) 0.1711(2) 0.0521(12) Uani 0.617(10) 1 d D U P B 1
H20A H 0.3896 0.0532 0.1924 0.078 Uiso 0.617(10) 1 calc R U P B 1
H20B H 0.2685 0.0450 0.1883 0.078 Uiso 0.617(10) 1 calc R U P B 1
H20C H 0.2945 0.1365 0.1729 0.078 Uiso 0.617(10) 1 calc R U P B 1
C21 C 0.4278(6) 0.3298(4) 0.0030(3) 0.0649(17) Uani 0.617(10) 1 d D U P B 1
H21 H 0.3477 0.3483 0.0160 0.078 Uiso 0.617(10) 1 calc R U P B 1
C22 C 0.4791(6) 0.3968(4) 0.0178(4) 0.086(2) Uani 0.617(10) 1 d D U P B 1
H22A H 0.4734 0.3963 0.0597 0.128 Uiso 0.617(10) 1 calc R U P B 1
H22B H 0.4402 0.4537 0.0003 0.128 Uiso 0.617(10) 1 calc R U P B 1
H22C H 0.5566 0.3835 0.0028 0.128 Uiso 0.617(10) 1 calc R U P B 1
C23 C 0.4368(9) 0.3319(6) -0.0617(3) 0.106(3) Uani 0.617(10) 1 d D U P B 1
H23A H 0.4165 0.3917 -0.0794 0.159 Uiso 0.617(10) 1 calc R U P B 1
H23B H 0.3873 0.3015 -0.0724 0.159 Uiso 0.617(10) 1 calc R U P B 1
H23C H 0.5126 0.3040 -0.0755 0.159 Uiso 0.617(10) 1 calc R U P B 1
C6B C 0.4032(5) 0.1966(7) 0.0641(9) 0.033(2) Uani 0.383(10) 1 d D U P B 2
C7B C 0.4437(7) 0.1138(6) 0.0931(4) 0.0405(18) Uani 0.383(10) 1 d D U P B 2
C8B C 0.5582(7) 0.0817(7) 0.0929(5) 0.052(2) Uani 0.383(10) 1 d D U P B 2
H8B H 0.5875 0.0256 0.1115 0.063 Uiso 0.383(10) 1 calc R U P B 2
C9B C 0.6290(8) 0.1276(7) 0.0673(5) 0.051(2) Uani 0.383(10) 1 d D U P B 2
H9B H 0.7059 0.1024 0.0668 0.062 Uiso 0.383(10) 1 calc R U P B 2
C10B C 0.5905(8) 0.2086(7) 0.0426(5) 0.0468(18) Uani 0.383(10) 1 d D U P B 2
H10B H 0.6401 0.2415 0.0267 0.056 Uiso 0.383(10) 1 calc R U P B 2
C11B C 0.4765(8) 0.2444(6) 0.0404(6) 0.0397(16) Uani 0.383(10) 1 d D U P B 2
C18B C 0.3701(8) 0.0608(6) 0.1262(4) 0.0515(19) Uani 0.383(10) 1 d D U P B 2
H18B H 0.2929 0.0933 0.1190 0.062 Uiso 0.383(10) 1 calc R U P B 2
C19B C 0.390(2) -0.0288(8) 0.1049(8) 0.065(3) Uani 0.383(10) 1 d D U P B 2
H19D H 0.4561 -0.0682 0.1206 0.098 Uiso 0.383(10) 1 calc R U P B 2
H19E H 0.4005 -0.0230 0.0627 0.098 Uiso 0.383(10) 1 calc R U P B 2
H19F H 0.3267 -0.0515 0.1180 0.098 Uiso 0.383(10) 1 calc R U P B 2
C20B C 0.3776(11) 0.0531(7) 0.1908(4) 0.082(3) Uani 0.383(10) 1 d D U P B 2
H20D H 0.4530 0.0233 0.1997 0.123 Uiso 0.383(10) 1 calc R U P B 2
H20E H 0.3275 0.0204 0.2110 0.123 Uiso 0.383(10) 1 calc R U P B 2
H20F H 0.3571 0.1106 0.2034 0.123 Uiso 0.383(10) 1 calc R U P B 2
C21B C 0.4420(7) 0.3389(5) 0.0186(4) 0.0455(17) Uani 0.383(10) 1 d D U P B 2
H21B H 0.3684 0.3649 0.0383 0.055 Uiso 0.383(10) 1 calc R U P B 2
C22B C 0.5245(9) 0.3823(6) 0.0347(4) 0.059(2) Uani 0.383(10) 1 d D U P B 2
H22D H 0.5415 0.3617 0.0745 0.088 Uiso 0.383(10) 1 calc R U P B 2
H22E H 0.4927 0.4447 0.0309 0.088 Uiso 0.383(10) 1 calc R U P B 2
H22F H 0.5920 0.3683 0.0088 0.088 Uiso 0.383(10) 1 calc R U P B 2
C23B C 0.4336(9) 0.3562(7) -0.0457(4) 0.064(2) Uani 0.383(10) 1 d D U P B 2
H23D H 0.4168 0.4182 -0.0575 0.096 Uiso 0.383(10) 1 calc R U P B 2
H23E H 0.3749 0.3341 -0.0556 0.096 Uiso 0.383(10) 1 calc R U P B 2
H23F H 0.5035 0.3275 -0.0658 0.096 Uiso 0.383(10) 1 calc R U P B 2
C12 C -0.02503(11) 0.34541(9) 0.15691(6) 0.0230(3) Uani 1 1 d . . . . .
C13 C -0.07433(12) 0.43471(10) 0.15166(7) 0.0273(3) Uani 1 1 d . . . . .
C14 C -0.14922(12) 0.46770(11) 0.19675(8) 0.0335(3) Uani 1 1 d . . . . .
H14 H -0.1843 0.5276 0.1938 0.040 Uiso 1 1 calc R U . . .
C15 C -0.17366(12) 0.41607(12) 0.24526(8) 0.0361(4) Uani 1 1 d . . . . .
H15 H -0.2254 0.4402 0.2751 0.043 Uiso 1 1 calc R U . . .
C16 C -0.12263(12) 0.32902(12) 0.25027(7) 0.0327(3) Uani 1 1 d . . . . .
H16 H -0.1391 0.2937 0.2840 0.039 Uiso 1 1 calc R U . . .
C17 C -0.04715(11) 0.29185(10) 0.20651(7) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.01364(12) 0.19741(11) 0.21603(7) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.0516 0.1793 0.1783 0.036 Uiso 1 1 calc R U . . .
C25 C 0.10124(14) 0.18503(12) 0.25791(8) 0.0382(4) Uani 1 1 d . . . . .
H25A H 0.1523 0.2193 0.2420 0.057 Uiso 1 1 calc R U . . .
H25B H 0.1417 0.1242 0.2635 0.057 Uiso 1 1 calc R U . . .
H25C H 0.0658 0.2036 0.2950 0.057 Uiso 1 1 calc R U . . .
C26 C -0.06133(16) 0.13923(13) 0.23922(10) 0.0469(5) Uani 1 1 d . . . . .
H26A H -0.0186 0.0790 0.2403 0.070 Uiso 1 1 calc R U . . .
H26B H -0.1206 0.1500 0.2140 0.070 Uiso 1 1 calc R U . . .
H26C H -0.0928 0.1515 0.2782 0.070 Uiso 1 1 calc R U . . .
C27 C -0.04588(14) 0.49454(11) 0.09996(8) 0.0358(4) Uani 1 1 d . . . . .
H27 H 0.0309 0.4672 0.0845 0.043 Uiso 1 1 calc R U . . .
C28 C -0.1193(2) 0.50663(18) 0.05148(10) 0.0600(6) Uani 1 1 d . . . . .
H28A H -0.1078 0.4517 0.0362 0.090 Uiso 1 1 calc R U . . .
H28B H -0.1012 0.5489 0.0207 0.090 Uiso 1 1 calc R U . . .
H28C H -0.1964 0.5271 0.0663 0.090 Uiso 1 1 calc R U . . .
C29 C -0.04711(18) 0.58190(13) 0.11622(11) 0.0508(5) Uani 1 1 d . . . . .
H29A H -0.1231 0.6147 0.1254 0.076 Uiso 1 1 calc R U . . .
H29B H -0.0134 0.6134 0.0838 0.076 Uiso 1 1 calc R U . . .
H29C H -0.0056 0.5738 0.1499 0.076 Uiso 1 1 calc R U . . .
C30 C 0.42442(12) 0.34418(11) 0.17901(7) 0.0284(3) Uani 1 1 d . . . . .
C31 C 0.48337(14) 0.40340(13) 0.18162(9) 0.0415(4) Uani 1 1 d . . . . .
H31 H 0.4467 0.4629 0.1804 0.050 Uiso 1 1 calc R U . . .
C32 C 0.59582(15) 0.37537(16) 0.18604(11) 0.0544(6) Uani 1 1 d . . . . .
H32 H 0.6357 0.4159 0.1880 0.065 Uiso 1 1 calc R U . . .
C33 C 0.64974(15) 0.28987(17) 0.18755(11) 0.0551(6) Uani 1 1 d . . . . .
H33 H 0.7268 0.2715 0.1905 0.066 Uiso 1 1 calc R U . . .
C34 C 0.59292(16) 0.23058(15) 0.18482(10) 0.0514(5) Uani 1 1 d . . . . .
H34 H 0.6306 0.1713 0.1861 0.062 Uiso 1 1 calc R U . . .
C35 C 0.47996(14) 0.25751(12) 0.18022(8) 0.0386(4) Uani 1 1 d . . . . .
H35 H 0.4408 0.2166 0.1779 0.046 Uiso 1 1 calc R U . . .
C36 C 0.24560(13) 0.49014(11) 0.15466(7) 0.0315(3) Uani 1 1 d . . . . .
C37 C 0.23255(16) 0.55025(12) 0.19332(9) 0.0420(4) Uani 1 1 d . . . . .
H37 H 0.2332 0.5323 0.2335 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2186(2) 0.63634(14) 0.17276(11) 0.0591(6) Uani 1 1 d . . . . .
H38 H 0.2089 0.6774 0.1990 0.071 Uiso 1 1 calc R U . . .
C39 C 0.2188(2) 0.66264(15) 0.11427(12) 0.0635(7) Uani 1 1 d . . . . .
H39 H 0.2110 0.7215 0.1005 0.076 Uiso 1 1 calc R U . . .
C40 C 0.23037(18) 0.60378(15) 0.07593(10) 0.0542(6) Uani 1 1 d . . . . .
H40 H 0.2294 0.6222 0.0358 0.065 Uiso 1 1 calc R U . . .
C41 C 0.24325(14) 0.51813(13) 0.09579(8) 0.0400(4) Uani 1 1 d . . . . .
H41 H 0.2506 0.4779 0.0692 0.048 Uiso 1 1 calc R U . . .
C42 C 0.22769(12) 0.36970(10) 0.25352(6) 0.0253(3) Uani 1 1 d . . . . .
C43 C 0.11550(13) 0.40005(12) 0.26909(7) 0.0331(3) Uani 1 1 d . . . . .
H43 H 0.0656 0.4204 0.2402 0.040 Uiso 1 1 calc R U . . .
C44 C 0.07671(15) 0.40047(14) 0.32701(8) 0.0406(4) Uani 1 1 d . . . . .
H44 H 0.0004 0.4218 0.3375 0.049 Uiso 1 1 calc R U . . .
C45 C 0.14907(17) 0.36991(13) 0.36943(7) 0.0407(4) Uani 1 1 d . . . . .
H45 H 0.1223 0.3707 0.4089 0.049 Uiso 1 1 calc R U . . .
C46 C 0.25987(16) 0.33831(12) 0.35438(7) 0.0359(4) Uani 1 1 d . . . . .
H46 H 0.3091 0.3165 0.3835 0.043 Uiso 1 1 calc R U . . .
C47 C 0.29965(13) 0.33834(11) 0.29654(7) 0.0300(3) Uani 1 1 d . . . . .
H47 H 0.3761 0.3169 0.2863 0.036 Uiso 1 1 calc R U . . .
Cu1A Cu 0.38310(2) 0.73424(2) 0.41349(2) 0.01740(4) Uani 1 1 d . . . . .
P1A P 0.42932(3) 0.83329(2) 0.45115(2) 0.01794(7) Uani 1 1 d . . . . .
N1A N 0.47224(9) 0.63236(7) 0.37644(5) 0.0195(2) Uani 1 1 d . . . . .
N2A N 0.23456(9) 0.72172(7) 0.40548(5) 0.0185(2) Uani 1 1 d . . . . .
C1A C 0.42391(11) 0.57697(9) 0.36305(6) 0.0220(3) Uani 1 1 d . . . . .
C2A C 0.31136(11) 0.58303(9) 0.36968(6) 0.0215(3) Uani 1 1 d . . . . .
H2A H 0.2911 0.5339 0.3626 0.026 Uiso 1 1 calc R U . . .
C3A C 0.22484(10) 0.65287(9) 0.38552(6) 0.0197(2) Uani 1 1 d . . . . .
C4A C 0.4936(6) 0.5031(4) 0.3283(2) 0.0313(12) Uani 0.537(5) 1 d D U P C 1
F1A F 0.5939(5) 0.4686(6) 0.3444(5) 0.0315(13) Uani 0.537(5) 1 d D U P C 1
F2A F 0.44497(16) 0.44000(16) 0.33487(17) 0.0467(10) Uani 0.537(5) 1 d D U P C
1
F3A F 0.5036(2) 0.52665(18) 0.27125(10) 0.0530(9) Uani 0.537(5) 1 d D U P C 1
C4D C 0.4836(6) 0.4875(5) 0.3434(3) 0.0309(14) Uani 0.463(5) 1 d D U P C 2
F1D F 0.5925(6) 0.4706(8) 0.3351(5) 0.0382(18) Uani 0.463(5) 1 d D U P C 2
F2D F 0.4604(2) 0.42242(14) 0.3787(2) 0.0546(12) Uani 0.463(5) 1 d D U P C 2
F3D F 0.4514(3) 0.4823(3) 0.29281(17) 0.0653(16) Uani 0.463(5) 1 d D U P C 2
C5A C 0.11401(12) 0.63925(10) 0.37537(7) 0.0285(3) Uani 1 1 d . . . . .
F4A F 0.10270(8) 0.56396(7) 0.40321(6) 0.0473(3) Uani 1 1 d . . . . .
F5A F 0.10860(8) 0.63503(9) 0.31961(5) 0.0487(3) Uani 1 1 d . . . . .
F6A F 0.02515(7) 0.69837(6) 0.39251(5) 0.0359(2) Uani 1 1 d . . . . .
C6A C 0.58561(11) 0.62685(9) 0.35700(6) 0.0221(3) Uani 1 1 d . . . . .
C7A C 0.66608(11) 0.59538(9) 0.39620(7) 0.0250(3) Uani 1 1 d . . . . .
C8A C 0.77553(12) 0.58918(11) 0.37545(8) 0.0336(4) Uani 1 1 d . . . . .
H8A H 0.8317 0.5659 0.4009 0.040 Uiso 1 1 calc R U . . .
C9A C 0.80349(13) 0.61621(12) 0.31870(9) 0.0387(4) Uani 1 1 d . . . . .
H9A H 0.8784 0.6103 0.3052 0.046 Uiso 1 1 calc R U . . .
C10A C 0.72267(14) 0.65178(12) 0.28177(8) 0.0376(4) Uani 1 1 d . . . . .
H10A H 0.7424 0.6725 0.2432 0.045 Uiso 1 1 calc R U . . .
C11A C 0.61192(13) 0.65814(11) 0.29980(7) 0.0297(3) Uani 1 1 d D . . . .
C12A C 0.14414(10) 0.79631(8) 0.41319(6) 0.0204(3) Uani 1 1 d . . . . .
C13A C 0.10861(12) 0.85481(10) 0.36533(7) 0.0280(3) Uani 1 1 d D . . . .
C14A C 0.02598(13) 0.93005(10) 0.37509(8) 0.0321(3) Uani 1 1 d . . . . .
H14A H -0.0002 0.9701 0.3431 0.039 Uiso 1 1 calc R U . . .
C15A C -0.01799(12) 0.94721(10) 0.42976(8) 0.0319(3) Uani 1 1 d . . . . .
H15A H -0.0735 0.9989 0.4353 0.038 Uiso 1 1 calc R U . . .
C16A C 0.01867(11) 0.88911(10) 0.47681(8) 0.0285(3) Uani 1 1 d . . . . .
H16A H -0.0119 0.9016 0.5145 0.034 Uiso 1 1 calc R U . . .
C17A C 0.09977(10) 0.81251(9) 0.46978(7) 0.0223(3) Uani 1 1 d . . . . .
C18A C 0.63613(12) 0.56814(10) 0.45920(7) 0.0296(3) Uani 1 1 d . . . . .
H18A H 0.5589 0.6019 0.4690 0.036 Uiso 1 1 calc R U . . .
C19A C 0.63834(17) 0.47345(12) 0.47035(9) 0.0418(4) Uani 1 1 d . . . . .
H19G H 0.7110 0.4385 0.4573 0.063 Uiso 1 1 calc R U . . .
H19H H 0.5825 0.4631 0.4493 0.063 Uiso 1 1 calc R U . . .
H19I H 0.6229 0.4578 0.5117 0.063 Uiso 1 1 calc R U . . .
C20A C 0.70848(18) 0.58885(13) 0.49964(9) 0.0444(4) Uani 1 1 d . . . . .
H20G H 0.6772 0.5808 0.5396 0.067 Uiso 1 1 calc R U . . .
H20H H 0.7116 0.6486 0.4897 0.067 Uiso 1 1 calc R U . . .
H20I H 0.7828 0.5504 0.4954 0.067 Uiso 1 1 calc R U . . .
C21A C 0.5263(6) 0.7078(4) 0.2586(2) 0.0401(13) Uani 0.612(9) 1 d D U P D 1
H21A H 0.4576 0.6901 0.2722 0.048 Uiso 0.612(9) 1 calc R U P D 1
C22A C 0.5561(4) 0.6881(5) 0.19561(17) 0.0685(17) Uani 0.612(9) 1 d D U P D 1
H22G H 0.5796 0.6258 0.1946 0.103 Uiso 0.612(9) 1 calc R U P D 1
H22H H 0.6159 0.7131 0.1784 0.103 Uiso 0.612(9) 1 calc R U P D 1
H22I H 0.4917 0.7129 0.1737 0.103 Uiso 0.612(9) 1 calc R U P D 1
C23A C 0.4980(4) 0.8049(3) 0.2604(3) 0.0602(13) Uani 0.612(9) 1 d D U P D 1
H23G H 0.4683 0.8182 0.2995 0.090 Uiso 0.612(9) 1 calc R U P D 1
H23H H 0.4431 0.8340 0.2333 0.090 Uiso 0.612(9) 1 calc R U P D 1
H23I H 0.5644 0.8246 0.2497 0.090 Uiso 0.612(9) 1 calc R U P D 1
C21C C 0.5217(9) 0.6912(6) 0.2585(4) 0.039(2) Uani 0.388(9) 1 d D U P D 2
H21C H 0.4483 0.6943 0.2802 0.047 Uiso 0.388(9) 1 calc R U P D 2
C22C C 0.5402(7) 0.6325(6) 0.2106(3) 0.065(2) Uani 0.388(9) 1 d D U P D 2
H22J H 0.5425 0.5738 0.2279 0.098 Uiso 0.388(9) 1 calc R U P D 2
H22K H 0.6100 0.6329 0.1878 0.098 Uiso 0.388(9) 1 calc R U P D 2
H22L H 0.4800 0.6535 0.1855 0.098 Uiso 0.388(9) 1 calc R U P D 2
C23C C 0.5281(9) 0.7806(6) 0.2324(5) 0.070(2) Uani 0.388(9) 1 d D U P D 2
H23J H 0.5207 0.8167 0.2633 0.105 Uiso 0.388(9) 1 calc R U P D 2
H23K H 0.4686 0.8060 0.2073 0.105 Uiso 0.388(9) 1 calc R U P D 2
H23L H 0.5990 0.7768 0.2099 0.105 Uiso 0.388(9) 1 calc R U P D 2
C24A C 0.13579(12) 0.74732(10) 0.52118(7) 0.0265(3) Uani 1 1 d . . . . .
H24A H 0.2162 0.7200 0.5135 0.032 Uiso 1 1 calc R U . . .
C25A C 0.07687(16) 0.67594(13) 0.52783(9) 0.0431(4) Uani 1 1 d . . . . .
H25D H -0.0027 0.7016 0.5298 0.065 Uiso 1 1 calc R U . . .
H25E H 0.0959 0.6377 0.5633 0.065 Uiso 1 1 calc R U . . .
H25F H 0.0998 0.6430 0.4947 0.065 Uiso 1 1 calc R U . . .
C26A C 0.11940(15) 0.78627(13) 0.57794(8) 0.0396(4) Uani 1 1 d . . . . .
H26D H 0.1525 0.8345 0.5729 0.059 Uiso 1 1 calc R U . . .
H26E H 0.1545 0.7425 0.6079 0.059 Uiso 1 1 calc R U . . .
H26F H 0.0407 0.8067 0.5894 0.059 Uiso 1 1 calc R U . . .
C27A C 0.1539(4) 0.8383(3) 0.30412(13) 0.0380(8) Uani 0.794(11) 1 d D U P E 1
H27A H 0.2076 0.7803 0.3046 0.046 Uiso 0.794(11) 1 calc R U P E 1
C28A C 0.0608(4) 0.8418(3) 0.26782(17) 0.0575(11) Uani 0.794(11) 1 d D U P E 1
H28D H 0.0246 0.7970 0.2841 0.086 Uiso 0.794(11) 1 calc R U P E 1
H28E H 0.0910 0.8324 0.2282 0.086 Uiso 0.794(11) 1 calc R U P E 1
H28F H 0.0074 0.8982 0.2679 0.086 Uiso 0.794(11) 1 calc R U P E 1
C29A C 0.2135(4) 0.9075(2) 0.27901(14) 0.0538(10) Uani 0.794(11) 1 d D U P E 1
H29D H 0.1609 0.9644 0.2780 0.081 Uiso 0.794(11) 1 calc R U P E 1
H29E H 0.2457 0.8971 0.2398 0.081 Uiso 0.794(11) 1 calc R U P E 1
H29F H 0.2718 0.9051 0.3032 0.081 Uiso 0.794(11) 1 calc R U P E 1
C27C C 0.1715(13) 0.8480(15) 0.3052(4) 0.042(3) Uani 0.206(11) 1 d D U P E 2
H27C H 0.2105 0.7854 0.3081 0.051 Uiso 0.206(11) 1 calc R U P E 2
C28C C 0.1091(16) 0.8582(12) 0.2515(7) 0.064(4) Uani 0.206(11) 1 d D U P E 2
H28G H 0.0800 0.8084 0.2523 0.097 Uiso 0.206(11) 1 calc R U P E 2
H28H H 0.1593 0.8620 0.2167 0.097 Uiso 0.206(11) 1 calc R U P E 2
H28I H 0.0483 0.9106 0.2512 0.097 Uiso 0.206(11) 1 calc R U P E 2
C29C C 0.2695(15) 0.8884(9) 0.2883(5) 0.051(3) Uani 0.206(11) 1 d D U P E 2
H29G H 0.2439 0.9505 0.2905 0.077 Uiso 0.206(11) 1 calc R U P E 2
H29H H 0.2999 0.8778 0.2489 0.077 Uiso 0.206(11) 1 calc R U P E 2
H29I H 0.3264 0.8625 0.3149 0.077 Uiso 0.206(11) 1 calc R U P E 2
C30A C 0.57595(10) 0.82495(9) 0.44830(6) 0.0203(3) Uani 1 1 d . . . . .
C31A C 0.62404(11) 0.84101(10) 0.49411(7) 0.0258(3) Uani 1 1 d . . . . .
H31A H 0.5808 0.8547 0.5291 0.031 Uiso 1 1 calc R U . . .
C32A C 0.73548(12) 0.83695(11) 0.48864(8) 0.0316(3) Uani 1 1 d . . . . .
H32A H 0.7682 0.8472 0.5201 0.038 Uiso 1 1 calc R U . . .
C33A C 0.79884(12) 0.81799(10) 0.43755(8) 0.0327(4) Uani 1 1 d . . . . .
H33A H 0.8747 0.8157 0.4339 0.039 Uiso 1 1 calc R U . . .
C34A C 0.75141(12) 0.80242(10) 0.39178(8) 0.0302(3) Uani 1 1 d . . . . .
H34A H 0.7948 0.7897 0.3567 0.036 Uiso 1 1 calc R U . . .
C35A C 0.64042(11) 0.80533(9) 0.39705(7) 0.0244(3) Uani 1 1 d . . . . .
H35A H 0.6084 0.7939 0.3657 0.029 Uiso 1 1 calc R U . . .
C36A C 0.38548(10) 0.84012(9) 0.52777(6) 0.0208(3) Uani 1 1 d . . . . .
C37A C 0.33827(11) 0.91827(9) 0.55034(6) 0.0236(3) Uani 1 1 d . . . . .
H37A H 0.3240 0.9705 0.5253 0.028 Uiso 1 1 calc R U . . .
C38A C 0.31224(12) 0.91974(11) 0.60937(7) 0.0291(3) Uani 1 1 d . . . . .
H38A H 0.2792 0.9729 0.6244 0.035 Uiso 1 1 calc R U . . .
C39A C 0.33423(13) 0.84396(12) 0.64637(7) 0.0325(3) Uani 1 1 d . . . . .
H39A H 0.3172 0.8453 0.6867 0.039 Uiso 1 1 calc R U . . .
C40A C 0.38127(14) 0.76599(11) 0.62438(7) 0.0337(3) Uani 1 1 d . . . . .
H40A H 0.3967 0.7141 0.6497 0.040 Uiso 1 1 calc R U . . .
C41A C 0.40573(12) 0.76398(10) 0.56527(7) 0.0277(3) Uani 1 1 d . . . . .
H41A H 0.4364 0.7105 0.5503 0.033 Uiso 1 1 calc R U . . .
C42A C 0.37440(10) 0.94275(8) 0.41702(6) 0.0193(2) Uani 1 1 d . . . . .
C43A C 0.44108(12) 0.99592(9) 0.39321(7) 0.0255(3) Uani 1 1 d . . . . .
H43A H 0.5182 0.9763 0.3955 0.031 Uiso 1 1 calc R U . . .
C44A C 0.39512(13) 1.07760(10) 0.36617(7) 0.0300(3) Uani 1 1 d . . . . .
H44A H 0.4411 1.1133 0.3498 0.036 Uiso 1 1 calc R U . . .
C45A C 0.28273(13) 1.10709(10) 0.36292(7) 0.0281(3) Uani 1 1 d . . . . .
H45A H 0.2516 1.1629 0.3444 0.034 Uiso 1 1 calc R U . . .
C46A C 0.21566(12) 1.05481(9) 0.38691(7) 0.0261(3) Uani 1 1 d . . . . .
H46A H 0.1385 1.0750 0.3849 0.031 Uiso 1 1 calc R U . . .
C47A C 0.26083(11) 0.97319(9) 0.41383(6) 0.0229(3) Uani 1 1 d . . . . .
H47A H 0.2144 0.9378 0.4302 0.027 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.
;

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Five 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2014) then corrected for absorption by integration 
using SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale 
the combined data.  No decay correction was applied.    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9793(13) . ?
Cu1 N2 1.9794(12) . ?
Cu1 P1 2.1922(4) . ?
P1 C36 1.8205(17) . ?
P1 C30 1.8253(15) . ?
P1 C42 1.8304(15) . ?
N1 C1 1.307(2) . ?
N1 C6 1.434(5) . ?
N1 C6B 1.468(6) . ?
N2 C3 1.321(2) . ?
N2 C12 1.4391(17) . ?
C1 C2 1.404(3) . ?
C1 C4 1.548(3) . ?
C2 C3 1.400(2) . ?
C3 C5 1.536(2) . ?
C4 F2C 1.299(6) . ?
C4 F1 1.311(5) . ?
C4 F3B 1.331(6) . ?
C4 F1B 1.348(6) . ?
C4 F2 1.354(5) . ?
C4 F1C 1.358(6) . ?
C4 F2B 1.362(6) . ?
C4 F3C 1.363(6) . ?
C4 F3 1.368(5) . ?
C5 F6 1.334(2) . ?
C5 F4 1.338(2) . ?
C5 F5 1.341(2) . ?
C6 C11 1.391(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.398(5) . ?
C7 C18 1.513(5) . ?
C8 C9 1.367(5) . ?
C9 C10 1.360(5) . ?
C10 C11 1.404(5) . ?
C11 C21 1.515(5) . ?
C18 C20 1.529(5) . ?
C18 C19 1.560(7) . ?
C21 C23 1.512(6) . ?
C21 C22 1.520(7) . ?
C6B C11B 1.395(6) . ?
C6B C7B 1.410(7) . ?
C7B C8B 1.405(6) . ?
C7B C18B 1.521(6) . ?
C8B C9B 1.361(7) . ?
C9B C10B 1.345(7) . ?
C10B C11B 1.409(6) . ?
C11B C21B 1.511(7) . ?
C18B C20B 1.521(8) . ?
C18B C19B 1.558(8) . ?
C21B C23B 1.510(8) . ?
C21B C22B 1.532(8) . ?
C12 C17 1.404(2) . ?
C12 C13 1.410(2) . ?
C13 C14 1.397(2) . ?
C13 C27 1.521(2) . ?
C14 C15 1.376(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.400(2) . ?
C17 C24 1.517(2) . ?
C24 C26 1.531(2) . ?
C24 C25 1.532(2) . ?
C27 C28 1.521(3) . ?
C27 C29 1.525(3) . ?
C30 C35 1.391(2) . ?
C30 C31 1.393(2) . ?
C31 C32 1.388(3) . ?
C32 C33 1.369(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.394(2) . ?
C36 C37 1.396(3) . ?
C36 C41 1.397(2) . ?
C37 C38 1.388(3) . ?
C38 C39 1.382(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.379(3) . ?
C42 C43 1.395(2) . ?
C42 C47 1.395(2) . ?
C43 C44 1.392(2) . ?
C44 C45 1.387(3) . ?
C45 C46 1.379(3) . ?
C46 C47 1.393(2) . ?
Cu1A N1A 1.9819(11) . ?
Cu1A N2A 1.9933(11) . ?
Cu1A P1A 2.1971(4) . ?
P1A C30A 1.8272(13) . ?
P1A C36A 1.8307(14) . ?
P1A C42A 1.8309(14) . ?
N1A C1A 1.3190(18) . ?
N1A C6A 1.4411(17) . ?
N2A C3A 1.3211(17) . ?
N2A C12A 1.4373(16) . ?
C1A C2A 1.3993(18) . ?
C1A C4D 1.552(8) . ?
C1A C4A 1.555(7) . ?
C2A C3A 1.4028(18) . ?
C3A C5A 1.5411(19) . ?
C4A F1A 1.323(6) . ?
C4A F2A 1.325(6) . ?
C4A F3A 1.342(5) . ?
C4D F3D 1.328(7) . ?
C4D F1D 1.330(6) . ?
C4D F2D 1.330(6) . ?
C5A F6A 1.3267(16) . ?
C5A F5A 1.336(2) . ?
C5A F4A 1.344(2) . ?
C6A C7A 1.403(2) . ?
C6A C11A 1.404(2) . ?
C7A C8A 1.399(2) . ?
C7A C18A 1.519(2) . ?
C8A C9A 1.381(3) . ?
C9A C10A 1.376(3) . ?
C10A C11A 1.401(2) . ?
C11A C21A 1.526(5) . ?
C11A C21C 1.527(7) . ?
C12A C13A 1.400(2) . ?
C12A C17A 1.412(2) . ?
C13A C14A 1.401(2) . ?
C13A C27A 1.517(3) . ?
C13A C27C 1.540(9) . ?
C14A C15A 1.373(3) . ?
C15A C16A 1.386(2) . ?
C16A C17A 1.3963(19) . ?
C17A C24A 1.517(2) . ?
C18A C19A 1.523(2) . ?
C18A C20A 1.535(2) . ?
C21A C23A 1.529(6) . ?
C21A C22A 1.541(6) . ?
C21C C23C 1.520(9) . ?
C21C C22C 1.538(7) . ?
C24A C26A 1.528(2) . ?
C24A C25A 1.535(2) . ?
C27A C28A 1.529(4) . ?
C27A C29A 1.543(5) . ?
C27C C28C 1.540(9) . ?
C27C C29C 1.554(9) . ?
C30A C31A 1.394(2) . ?
C30A C35A 1.3963(19) . ?
C31A C32A 1.393(2) . ?
C32A C33A 1.385(2) . ?
C33A C34A 1.385(2) . ?
C34A C35A 1.3915(19) . ?
C36A C41A 1.397(2) . ?
C36A C37A 1.3990(19) . ?
C37A C38A 1.390(2) . ?
C38A C39A 1.387(2) . ?
C39A C40A 1.390(2) . ?
C40A C41A 1.391(2) . ?
C42A C43A 1.3945(19) . ?
C42A C47A 1.3988(18) . ?
C43A C44A 1.391(2) . ?
C44A C45A 1.384(2) . ?
C45A C46A 1.389(2) . ?
C46A C47A 1.387(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
N1 Cu1 N2 98.62(6) . . ?
N1 Cu1 P1 131.22(5) . . ?
N2 Cu1 P1 129.98(4) . . ?
C36 P1 C30 102.41(8) . . ?
C36 P1 C42 102.75(7) . . ?
C30 P1 C42 101.89(7) . . ?
C36 P1 Cu1 112.85(6) . . ?
C30 P1 Cu1 116.35(5) . . ?
C42 P1 Cu1 118.44(5) . . ?
C1 N1 C6 118.1(6) . . ?
C1 N1 C6B 125.9(9) . . ?
C1 N1 Cu1 119.24(12) . . ?
C6 N1 Cu1 122.4(6) . . ?
C6B N1 Cu1 114.6(9) . . ?
C3 N2 C12 122.26(13) . . ?
C3 N2 Cu1 120.31(10) . . ?
C12 N2 Cu1 117.01(9) . . ?
N1 C1 C2 127.07(16) . . ?
N1 C1 C4 122.16(18) . . ?
C2 C1 C4 110.74(17) . . ?
C3 C2 C1 128.03(16) . . ?
N2 C3 C2 125.36(16) . . ?
N2 C3 C5 120.75(15) . . ?
C2 C3 C5 113.77(15) . . ?
F3B C4 F1B 104.1(8) . . ?
F1 C4 F2 108.0(5) . . ?
F2C C4 F1C 108.8(7) . . ?
F3B C4 F2B 111.1(6) . . ?
F1B C4 F2B 100.8(6) . . ?
F2C C4 F3C 110.1(6) . . ?
F1C C4 F3C 97.6(6) . . ?
F1 C4 F3 109.6(5) . . ?
F2 C4 F3 104.1(4) . . ?
F2C C4 C1 119.3(7) . . ?
F1 C4 C1 111.7(5) . . ?
F3B C4 C1 113.8(8) . . ?
F1B C4 C1 112.9(7) . . ?
F2 C4 C1 115.1(4) . . ?
F1C C4 C1 106.0(6) . . ?
F2B C4 C1 113.1(5) . . ?
F3C C4 C1 112.7(4) . . ?
F3 C4 C1 108.1(4) . . ?
F6 C5 F4 105.50(17) . . ?
F6 C5 F5 106.19(14) . . ?
F4 C5 F5 106.10(15) . . ?
F6 C5 C3 114.75(15) . . ?
F4 C5 C3 111.11(14) . . ?
F5 C5 C3 112.56(16) . . ?
C11 C6 C7 122.8(4) . . ?
C11 C6 N1 118.4(4) . . ?
C7 C6 N1 118.7(4) . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 C18 121.4(4) . . ?
C8 C7 C18 120.6(4) . . ?
C9 C8 C7 120.6(4) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 122.4(5) . . ?
C6 C11 C10 116.0(4) . . ?
C6 C11 C21 119.3(5) . . ?
C10 C11 C21 124.1(5) . . ?
C7 C18 C20 109.4(4) . . ?
C7 C18 C19 112.6(6) . . ?
C20 C18 C19 109.8(5) . . ?
C23 C21 C11 112.8(5) . . ?
C23 C21 C22 108.6(5) . . ?
C11 C21 C22 114.2(6) . . ?
C11B C6B C7B 119.5(6) . . ?
C11B C6B N1 119.9(6) . . ?
C7B C6B N1 120.6(6) . . ?
C8B C7B C6B 117.1(6) . . ?
C8B C7B C18B 119.4(7) . . ?
C6B C7B C18B 123.5(7) . . ?
C9B C8B C7B 122.7(7) . . ?
C10B C9B C8B 120.4(7) . . ?
C9B C10B C11B 119.9(7) . . ?
C6B C11B C10B 120.3(6) . . ?
C6B C11B C21B 124.0(7) . . ?
C10B C11B C21B 115.2(6) . . ?
C7B C18B C20B 111.4(7) . . ?
C7B C18B C19B 113.4(8) . . ?
C20B C18B C19B 111.6(8) . . ?
C23B C21B C11B 113.5(7) . . ?
C23B C21B C22B 109.3(6) . . ?
C11B C21B C22B 108.9(7) . . ?
C17 C12 C13 121.34(13) . . ?
C17 C12 N2 119.83(13) . . ?
C13 C12 N2 118.58(13) . . ?
C14 C13 C12 117.61(15) . . ?
C14 C13 C27 120.28(14) . . ?
C12 C13 C27 122.09(14) . . ?
C15 C14 C13 121.95(16) . . ?
C14 C15 C16 119.65(15) . . ?
C15 C16 C17 121.23(16) . . ?
C16 C17 C12 118.18(14) . . ?
C16 C17 C24 119.27(14) . . ?
C12 C17 C24 122.39(13) . . ?
C17 C24 C26 113.59(14) . . ?
C17 C24 C25 109.32(14) . . ?
C26 C24 C25 109.19(15) . . ?
C13 C27 C28 112.93(16) . . ?
C13 C27 C29 112.45(16) . . ?
C28 C27 C29 109.73(17) . . ?
C35 C30 C31 119.12(15) . . ?
C35 C30 P1 118.20(12) . . ?
C31 C30 P1 122.64(13) . . ?
C32 C31 C30 119.88(19) . . ?
C33 C32 C31 120.61(19) . . ?
C32 C33 C34 120.28(17) . . ?
C33 C34 C35 120.0(2) . . ?
C30 C35 C34 120.15(18) . . ?
C37 C36 C41 119.12(17) . . ?
C37 C36 P1 122.93(14) . . ?
C41 C36 P1 117.80(14) . . ?
C38 C37 C36 119.7(2) . . ?
C39 C38 C37 120.4(2) . . ?
C40 C39 C38 120.2(2) . . ?
C39 C40 C41 120.1(2) . . ?
C40 C41 C36 120.5(2) . . ?
C43 C42 C47 119.28(14) . . ?
C43 C42 P1 118.42(12) . . ?
C47 C42 P1 122.28(11) . . ?
C44 C43 C42 120.00(16) . . ?
C45 C44 C43 120.25(17) . . ?
C46 C45 C44 120.07(16) . . ?
C45 C46 C47 120.13(17) . . ?
C46 C47 C42 120.26(15) . . ?
N1A Cu1A N2A 98.35(5) . . ?
N1A Cu1A P1A 131.94(3) . . ?
N2A Cu1A P1A 129.71(3) . . ?
C30A P1A C36A 102.28(6) . . ?
C30A P1A C42A 102.30(6) . . ?
C36A P1A C42A 104.00(6) . . ?
C30A P1A Cu1A 116.86(4) . . ?
C36A P1A Cu1A 115.35(5) . . ?
C42A P1A Cu1A 114.21(4) . . ?
C1A N1A C6A 120.76(11) . . ?
C1A N1A Cu1A 119.62(9) . . ?
C6A N1A Cu1A 118.99(9) . . ?
C3A N2A C12A 123.14(11) . . ?
C3A N2A Cu1A 119.97(9) . . ?
C12A N2A Cu1A 116.08(8) . . ?
N1A C1A C2A 126.98(12) . . ?
N1A C1A C4D 125.6(3) . . ?
C2A C1A C4D 107.1(3) . . ?
N1A C1A C4A 118.5(2) . . ?
C2A C1A C4A 114.0(2) . . ?
C1A C2A C3A 127.81(13) . . ?
N2A C3A C2A 126.09(12) . . ?
N2A C3A C5A 123.75(12) . . ?
C2A C3A C5A 110.15(12) . . ?
F1A C4A F2A 106.5(6) . . ?
F1A C4A F3A 107.1(6) . . ?
F2A C4A F3A 105.5(4) . . ?
F1A C4A C1A 114.1(6) . . ?
F2A C4A C1A 109.7(4) . . ?
F3A C4A C1A 113.4(5) . . ?
F3D C4D F1D 105.1(8) . . ?
F3D C4D F2D 105.6(5) . . ?
F1D C4D F2D 107.2(7) . . ?
F3D C4D C1A 109.3(5) . . ?
F1D C4D C1A 115.2(7) . . ?
F2D C4D C1A 113.7(5) . . ?
F6A C5A F5A 107.09(13) . . ?
F6A C5A F4A 105.86(13) . . ?
F5A C5A F4A 106.01(13) . . ?
F6A C5A C3A 115.81(12) . . ?
F5A C5A C3A 110.93(13) . . ?
F4A C5A C3A 110.57(12) . . ?
C7A C6A C11A 121.47(13) . . ?
C7A C6A N1A 119.59(13) . . ?
C11A C6A N1A 118.83(13) . . ?
C8A C7A C6A 117.94(15) . . ?
C8A C7A C18A 120.68(14) . . ?
C6A C7A C18A 121.38(13) . . ?
C9A C8A C7A 121.24(16) . . ?
C10A C9A C8A 119.91(15) . . ?
C9A C10A C11A 121.37(17) . . ?
C10A C11A C6A 117.85(15) . . ?
C10A C11A C21A 118.0(3) . . ?
C6A C11A C21A 123.7(3) . . ?
C10A C11A C21C 122.3(5) . . ?
C6A C11A C21C 119.6(5) . . ?
C13A C12A C17A 121.51(13) . . ?
C13A C12A N2A 119.59(13) . . ?
C17A C12A N2A 118.65(12) . . ?
C12A C13A C14A 117.91(15) . . ?
C12A C13A C27A 122.5(2) . . ?
C14A C13A C27A 119.6(2) . . ?
C12A C13A C27C 122.1(8) . . ?
C14A C13A C27C 118.9(9) . . ?
C15A C14A C13A 121.51(15) . . ?
C14A C15A C16A 119.98(14) . . ?
C15A C16A C17A 121.15(15) . . ?
C16A C17A C12A 117.93(14) . . ?
C16A C17A C24A 120.90(14) . . ?
C12A C17A C24A 121.12(12) . . ?
C7A C18A C19A 112.18(14) . . ?
C7A C18A C20A 112.58(14) . . ?
C19A C18A C20A 110.28(14) . . ?
C11A C21A C23A 112.4(4) . . ?
C11A C21A C22A 114.5(5) . . ?
C23A C21A C22A 109.4(5) . . ?
C23C C21C C11A 106.5(7) . . ?
C23C C21C C22C 109.8(8) . . ?
C11A C21C C22C 110.8(6) . . ?
C17A C24A C26A 113.91(13) . . ?
C17A C24A C25A 110.85(13) . . ?
C26A C24A C25A 109.44(14) . . ?
C13A C27A C28A 110.3(3) . . ?
C13A C27A C29A 107.9(3) . . ?
C28A C27A C29A 110.7(3) . . ?
C28C C27C C13A 120.3(12) . . ?
C28C C27C C29C 108.4(9) . . ?
C13A C27C C29C 120.4(10) . . ?
C31A C30A C35A 119.36(12) . . ?
C31A C30A P1A 122.58(11) . . ?
C35A C30A P1A 118.00(10) . . ?
C32A C31A C30A 120.03(14) . . ?
C33A C32A C31A 120.31(15) . . ?
C34A C33A C32A 119.92(13) . . ?
C33A C34A C35A 120.20(14) . . ?
C34A C35A C30A 120.17(14) . . ?
C41A C36A C37A 119.14(13) . . ?
C41A C36A P1A 118.00(11) . . ?
C37A C36A P1A 122.78(11) . . ?
C38A C37A C36A 120.17(14) . . ?
C39A C38A C37A 120.30(14) . . ?
C38A C39A C40A 119.96(15) . . ?
C39A C40A C41A 119.99(15) . . ?
C40A C41A C36A 120.42(14) . . ?
C43A C42A C47A 119.00(13) . . ?
C43A C42A P1A 122.79(10) . . ?
C47A C42A P1A 118.19(10) . . ?
C44A C43A C42A 120.31(13) . . ?
C45A C44A C43A 120.35(14) . . ?
C44A C45A C46A 119.71(14) . . ?
C47A C46A C45A 120.32(13) . . ?
C46A C47A C42A 120.31(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
C6 N1 C1 C2 166.4(3) . . . . ?
C6B N1 C1 C2 165.3(5) . . . . ?
Cu1 N1 C1 C2 -7.8(3) . . . . ?
C6 N1 C1 C4 -11.8(4) . . . . ?
C6B N1 C1 C4 -12.9(6) . . . . ?
Cu1 N1 C1 C4 173.97(17) . . . . ?
N1 C1 C2 C3 -4.0(4) . . . . ?
C4 C1 C2 C3 174.4(2) . . . . ?
C12 N2 C3 C2 -177.51(16) . . . . ?
Cu1 N2 C3 C2 -5.2(2) . . . . ?
C12 N2 C3 C5 -1.8(2) . . . . ?
Cu1 N2 C3 C5 170.54(12) . . . . ?
C1 C2 C3 N2 11.7(3) . . . . ?
C1 C2 C3 C5 -164.3(2) . . . . ?
N1 C1 C4 F2C -39.9(7) . . . . ?
C2 C1 C4 F2C 141.7(7) . . . . ?
N1 C1 C4 F1 108.5(4) . . . . ?
C2 C1 C4 F1 -69.9(4) . . . . ?
N1 C1 C4 F3B -112.8(7) . . . . ?
C2 C1 C4 F3B 68.7(7) . . . . ?
N1 C1 C4 F1B 128.8(5) . . . . ?
C2 C1 C4 F1B -49.7(6) . . . . ?
N1 C1 C4 F2 -15.0(5) . . . . ?
C2 C1 C4 F2 166.5(4) . . . . ?
N1 C1 C4 F1C 83.2(6) . . . . ?
C2 C1 C4 F1C -95.3(6) . . . . ?
N1 C1 C4 F2B 15.2(6) . . . . ?
C2 C1 C4 F2B -163.3(6) . . . . ?
N1 C1 C4 F3C -171.2(7) . . . . ?
C2 C1 C4 F3C 10.3(7) . . . . ?
N1 C1 C4 F3 -130.9(5) . . . . ?
C2 C1 C4 F3 50.7(5) . . . . ?
N2 C3 C5 F6 41.2(2) . . . . ?
C2 C3 C5 F6 -142.59(18) . . . . ?
N2 C3 C5 F4 -78.4(2) . . . . ?
C2 C3 C5 F4 97.85(19) . . . . ?
N2 C3 C5 F5 162.80(15) . . . . ?
C2 C3 C5 F5 -21.0(2) . . . . ?
C1 N1 C6 C11 106.6(10) . . . . ?
Cu1 N1 C6 C11 -79.4(11) . . . . ?
C1 N1 C6 C7 -77.1(11) . . . . ?
Cu1 N1 C6 C7 96.9(10) . . . . ?
C11 C6 C7 C8 -0.5(14) . . . . ?
N1 C6 C7 C8 -176.6(8) . . . . ?
C11 C6 C7 C18 177.8(9) . . . . ?
N1 C6 C7 C18 1.7(14) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C18 C7 C8 C9 -179.2(5) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C7 C6 C11 C10 2.2(15) . . . . ?
N1 C6 C11 C10 178.3(9) . . . . ?
C7 C6 C11 C21 173.8(10) . . . . ?
N1 C6 C11 C21 -10.0(15) . . . . ?
C9 C10 C11 C6 -2.7(12) . . . . ?
C9 C10 C11 C21 -173.9(7) . . . . ?
C6 C7 C18 C20 -85.3(8) . . . . ?
C8 C7 C18 C20 92.9(6) . . . . ?
C6 C7 C18 C19 152.4(10) . . . . ?
C8 C7 C18 C19 -29.4(9) . . . . ?
C6 C11 C21 C23 -99.0(10) . . . . ?
C10 C11 C21 C23 71.9(11) . . . . ?
C6 C11 C21 C22 136.4(9) . . . . ?
C10 C11 C21 C22 -52.7(10) . . . . ?
C1 N1 C6B C11B 102.8(16) . . . . ?
Cu1 N1 C6B C11B -83.8(17) . . . . ?
C1 N1 C6B C7B -79.1(19) . . . . ?
Cu1 N1 C6B C7B 94.3(16) . . . . ?
C11B C6B C7B C8B -4(2) . . . . ?
N1 C6B C7B C8B 177.8(14) . . . . ?
C11B C6B C7B C18B 172.8(13) . . . . ?
N1 C6B C7B C18B -5(2) . . . . ?
C6B C7B C8B C9B 1.2(16) . . . . ?
C18B C7B C8B C9B -175.9(8) . . . . ?
C7B C8B C9B C10B 2.8(15) . . . . ?
C8B C9B C10B C11B -3.6(16) . . . . ?
C7B C6B C11B C10B 3(2) . . . . ?
N1 C6B C11B C10B -178.6(15) . . . . ?
C7B C6B C11B C21B -168.0(14) . . . . ?
N1 C6B C11B C21B 10(2) . . . . ?
C9B C10B C11B C6B 1(2) . . . . ?
C9B C10B C11B C21B 172.6(10) . . . . ?
C8B C7B C18B C20B 67.0(10) . . . . ?
C6B C7B C18B C20B -109.9(14) . . . . ?
C8B C7B C18B C19B -59.9(15) . . . . ?
C6B C7B C18B C19B 123.3(17) . . . . ?
C6B C11B C21B C23B -96.7(16) . . . . ?
C10B C11B C21B C23B 91.6(12) . . . . ?
C6B C11B C21B C22B 141.3(15) . . . . ?
C10B C11B C21B C22B -30.4(13) . . . . ?
C3 N2 C12 C17 85.94(18) . . . . ?
Cu1 N2 C12 C17 -86.62(14) . . . . ?
C3 N2 C12 C13 -99.73(18) . . . . ?
Cu1 N2 C12 C13 87.72(14) . . . . ?
C17 C12 C13 C14 -2.3(2) . . . . ?
N2 C12 C13 C14 -176.54(13) . . . . ?
C17 C12 C13 C27 176.03(14) . . . . ?
N2 C12 C13 C27 1.8(2) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C27 C13 C14 C15 -177.32(16) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C15 C16 C17 C24 175.05(14) . . . . ?
C13 C12 C17 C16 2.0(2) . . . . ?
N2 C12 C17 C16 176.20(13) . . . . ?
C13 C12 C17 C24 -173.34(14) . . . . ?
N2 C12 C17 C24 0.8(2) . . . . ?
C16 C17 C24 C26 48.5(2) . . . . ?
C12 C17 C24 C26 -136.21(16) . . . . ?
C16 C17 C24 C25 -73.74(18) . . . . ?
C12 C17 C24 C25 101.57(17) . . . . ?
C14 C13 C27 C28 -91.3(2) . . . . ?
C12 C13 C27 C28 90.5(2) . . . . ?
C14 C13 C27 C29 33.6(2) . . . . ?
C12 C13 C27 C29 -144.68(16) . . . . ?
C36 P1 C30 C35 -164.01(14) . . . . ?
C42 P1 C30 C35 89.89(15) . . . . ?
Cu1 P1 C30 C35 -40.46(15) . . . . ?
C36 P1 C30 C31 18.39(17) . . . . ?
C42 P1 C30 C31 -87.71(16) . . . . ?
Cu1 P1 C30 C31 141.95(14) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
P1 C30 C31 C32 176.83(16) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C31 C30 C35 C34 0.9(3) . . . . ?
P1 C30 C35 C34 -176.79(16) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C30 P1 C36 C37 -83.51(16) . . . . ?
C42 P1 C36 C37 21.93(16) . . . . ?
Cu1 P1 C36 C37 150.63(14) . . . . ?
C30 P1 C36 C41 92.03(14) . . . . ?
C42 P1 C36 C41 -162.54(13) . . . . ?
Cu1 P1 C36 C41 -33.84(14) . . . . ?
C41 C36 C37 C38 -0.7(3) . . . . ?
P1 C36 C37 C38 174.83(17) . . . . ?
C36 C37 C38 C39 -0.7(3) . . . . ?
C37 C38 C39 C40 1.5(4) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C39 C40 C41 C36 -0.5(3) . . . . ?
C37 C36 C41 C40 1.3(3) . . . . ?
P1 C36 C41 C40 -174.45(15) . . . . ?
C36 P1 C42 C43 66.14(14) . . . . ?
C30 P1 C42 C43 171.97(13) . . . . ?
Cu1 P1 C42 C43 -58.99(14) . . . . ?
C36 P1 C42 C47 -112.34(14) . . . . ?
C30 P1 C42 C47 -6.51(15) . . . . ?
Cu1 P1 C42 C47 122.53(12) . . . . ?
C47 C42 C43 C44 1.3(3) . . . . ?
P1 C42 C43 C44 -177.20(14) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C44 C45 C46 C47 1.1(3) . . . . ?
C45 C46 C47 C42 -0.5(2) . . . . ?
C43 C42 C47 C46 -0.7(2) . . . . ?
P1 C42 C47 C46 177.74(12) . . . . ?
C6A N1A C1A C2A -167.64(14) . . . . ?
Cu1A N1A C1A C2A 3.1(2) . . . . ?
C6A N1A C1A C4D 19.8(4) . . . . ?
Cu1A N1A C1A C4D -169.4(3) . . . . ?
C6A N1A C1A C4A 2.8(3) . . . . ?
Cu1A N1A C1A C4A 173.6(3) . . . . ?
N1A C1A C2A C3A 8.0(3) . . . . ?
C4D C1A C2A C3A -178.4(3) . . . . ?
C4A C1A C2A C3A -162.8(3) . . . . ?
C12A N2A C3A C2A 170.88(14) . . . . ?
Cu1A N2A C3A C2A 1.6(2) . . . . ?
C12A N2A C3A C5A -8.0(2) . . . . ?
Cu1A N2A C3A C5A -177.29(11) . . . . ?
C1A C2A C3A N2A -10.8(3) . . . . ?
C1A C2A C3A C5A 168.24(15) . . . . ?
N1A C1A C4A F1A 40.3(7) . . . . ?
C2A C1A C4A F1A -148.0(5) . . . . ?
N1A C1A C4A F2A 159.7(3) . . . . ?
C2A C1A C4A F2A -28.6(5) . . . . ?
N1A C1A C4A F3A -82.7(4) . . . . ?
C2A C1A C4A F3A 89.0(4) . . . . ?
N1A C1A C4D F3D -124.1(4) . . . . ?
C2A C1A C4D F3D 62.2(5) . . . . ?
N1A C1A C4D F1D -6.0(9) . . . . ?
C2A C1A C4D F1D -179.8(7) . . . . ?
N1A C1A C4D F2D 118.3(4) . . . . ?
C2A C1A C4D F2D -55.5(5) . . . . ?
N2A C3A C5A F6A -5.5(2) . . . . ?
C2A C3A C5A F6A 175.51(14) . . . . ?
N2A C3A C5A F5A 116.84(15) . . . . ?
C2A C3A C5A F5A -62.19(17) . . . . ?
N2A C3A C5A F4A -125.85(15) . . . . ?
C2A C3A C5A F4A 55.12(17) . . . . ?
C1A N1A C6A C7A -105.49(16) . . . . ?
Cu1A N1A C6A C7A 83.67(14) . . . . ?
C1A N1A C6A C11A 78.33(18) . . . . ?
Cu1A N1A C6A C11A -92.51(14) . . . . ?
C11A C6A C7A C8A -5.3(2) . . . . ?
N1A C6A C7A C8A 178.59(13) . . . . ?
C11A C6A C7A C18A 175.11(14) . . . . ?
N1A C6A C7A C18A -1.0(2) . . . . ?
C6A C7A C8A C9A 2.5(2) . . . . ?
C18A C7A C8A C9A -177.96(15) . . . . ?
C7A C8A C9A C10A 1.5(3) . . . . ?
C8A C9A C10A C11A -2.7(3) . . . . ?
C9A C10A C11A C6A -0.1(3) . . . . ?
C9A C10A C11A C21A 172.9(3) . . . . ?
C9A C10A C11A C21C -175.3(4) . . . . ?
C7A C6A C11A C10A 4.2(2) . . . . ?
N1A C6A C11A C10A -179.72(14) . . . . ?
C7A C6A C11A C21A -168.4(3) . . . . ?
N1A C6A C11A C21A 7.8(4) . . . . ?
C7A C6A C11A C21C 179.6(4) . . . . ?
N1A C6A C11A C21C -4.3(4) . . . . ?
C3A N2A C12A C13A -77.88(18) . . . . ?
Cu1A N2A C12A C13A 91.80(13) . . . . ?
C3A N2A C12A C17A 107.70(15) . . . . ?
Cu1A N2A C12A C17A -82.62(13) . . . . ?
C17A C12A C13A C14A -0.9(2) . . . . ?
N2A C12A C13A C14A -175.13(13) . . . . ?
C17A C12A C13A C27A -179.2(2) . . . . ?
N2A C12A C13A C27A 6.6(3) . . . . ?
C17A C12A C13A C27C 166.9(7) . . . . ?
N2A C12A C13A C27C -7.3(7) . . . . ?
C12A C13A C14A C15A 1.1(2) . . . . ?
C27A C13A C14A C15A 179.5(2) . . . . ?
C27C C13A C14A C15A -167.1(6) . . . . ?
C13A C14A C15A C16A -0.5(2) . . . . ?
C14A C15A C16A C17A -0.3(2) . . . . ?
C15A C16A C17A C12A 0.5(2) . . . . ?
C15A C16A C17A C24A -177.14(13) . . . . ?
C13A C12A C17A C16A 0.1(2) . . . . ?
N2A C12A C17A C16A 174.37(12) . . . . ?
C13A C12A C17A C24A 177.75(13) . . . . ?
N2A C12A C17A C24A -7.94(19) . . . . ?
C8A C7A C18A C19A -89.30(18) . . . . ?
C6A C7A C18A C19A 90.25(17) . . . . ?
C8A C7A C18A C20A 35.8(2) . . . . ?
C6A C7A C18A C20A -144.65(15) . . . . ?
C10A C11A C21A C23A -81.5(5) . . . . ?
C6A C11A C21A C23A 91.1(6) . . . . ?
C10A C11A C21A C22A 44.2(6) . . . . ?
C6A C11A C21A C22A -143.2(4) . . . . ?
C10A C11A C21C C23C -57.4(8) . . . . ?
C6A C11A C21C C23C 127.4(7) . . . . ?
C10A C11A C21C C22C 62.0(9) . . . . ?
C6A C11A C21C C22C -113.2(8) . . . . ?
C16A C17A C24A C26A -26.41(19) . . . . ?
C12A C17A C24A C26A 155.98(13) . . . . ?
C16A C17A C24A C25A 97.55(17) . . . . ?
C12A C17A C24A C25A -80.07(17) . . . . ?
C12A C13A C27A C28A 122.8(3) . . . . ?
C14A C13A C27A C28A -55.5(4) . . . . ?
C12A C13A C27A C29A -116.2(3) . . . . ?
C14A C13A C27A C29A 65.5(3) . . . . ?
C12A C13A C27C C28C 134.8(13) . . . . ?
C14A C13A C27C C28C -57.5(16) . . . . ?
C12A C13A C27C C29C -85.1(19) . . . . ?
C14A C13A C27C C29C 82.6(17) . . . . ?
C36A P1A C30A C31A -12.47(14) . . . . ?
C42A P1A C30A C31A 95.04(13) . . . . ?
Cu1A P1A C30A C31A -139.44(11) . . . . ?
C36A P1A C30A C35A 170.37(11) . . . . ?
C42A P1A C30A C35A -82.11(12) . . . . ?
Cu1A P1A C30A C35A 43.40(13) . . . . ?
C35A C30A C31A C32A -0.3(2) . . . . ?
P1A C30A C31A C32A -177.47(12) . . . . ?
C30A C31A C32A C33A 0.8(2) . . . . ?
C31A C32A C33A C34A -0.4(3) . . . . ?
C32A C33A C34A C35A -0.3(2) . . . . ?
C33A C34A C35A C30A 0.7(2) . . . . ?
C31A C30A C35A C34A -0.4(2) . . . . ?
P1A C30A C35A C34A 176.84(12) . . . . ?
C30A P1A C36A C41A -80.02(12) . . . . ?
C42A P1A C36A C41A 173.78(11) . . . . ?
Cu1A P1A C36A C41A 47.92(12) . . . . ?
C30A P1A C36A C37A 96.54(12) . . . . ?
C42A P1A C36A C37A -9.66(13) . . . . ?
Cu1A P1A C36A C37A -135.52(10) . . . . ?
C41A C36A C37A C38A 0.1(2) . . . . ?
P1A C36A C37A C38A -176.39(11) . . . . ?
C36A C37A C38A C39A 0.9(2) . . . . ?
C37A C38A C39A C40A -0.8(2) . . . . ?
C38A C39A C40A C41A -0.3(3) . . . . ?
C39A C40A C41A C36A 1.4(2) . . . . ?
C37A C36A C41A C40A -1.3(2) . . . . ?
P1A C36A C41A C40A 175.43(12) . . . . ?
C30A P1A C42A C43A 3.95(14) . . . . ?
C36A P1A C42A C43A 110.13(13) . . . . ?
Cu1A P1A C42A C43A -123.29(11) . . . . ?
C30A P1A C42A C47A -177.38(11) . . . . ?
C36A P1A C42A C47A -71.20(12) . . . . ?
Cu1A P1A C42A C47A 55.38(12) . . . . ?
C47A C42A C43A C44A -0.7(2) . . . . ?
P1A C42A C43A C44A 177.94(12) . . . . ?
C42A C43A C44A C45A 0.4(2) . . . . ?
C43A C44A C45A C46A 0.1(2) . . . . ?
C44A C45A C46A C47A -0.3(2) . . . . ?
C45A C46A C47A C42A -0.1(2) . . . . ?
C43A C42A C47A C46A 0.6(2) . . . . ?
P1A C42A C47A C46A -178.16(11) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.053



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

data_iPr2NNF6Cu-CNAr
_database_code_depnum_ccdc_archive 'CCDC 1511518'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[iPr2NNF6]Cu-CNAr'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H96 Cu2 F12 N6'
_chemical_formula_weight         1532.73
_journal_name_requested          'Chem. Commun.'

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.6867(15)
_cell_length_b                   15.4462(8)
_cell_length_c                   37.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.7020(10)
_cell_angle_gamma                90
_cell_volume                     15635.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.465
_cell_measurement_theta_max      26.832

_exptl_crystal_description       block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
"SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38"

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa / Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82465
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13765
_reflns_number_gt                11518
_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       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+20.4456P] 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         13765
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.030
_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
Cu1A Cu -0.04359(2) 0.34184(2) 0.08975(2) 0.01599(6) Uani 1 1 d . . . . .
Cu1B Cu 0.32358(2) 0.33681(2) 0.22605(2) 0.01462(6) Uani 1 1 d . . . . .
F1A F 0.02477(4) 0.61824(7) 0.07803(4) 0.0371(3) Uani 1 1 d . . . . .
F1B F 0.20469(4) 0.24549(7) 0.28446(3) 0.0224(2) Uani 1 1 d . . . . .
F2A F 0.00587(5) 0.63178(8) 0.12947(4) 0.0432(3) Uani 1 1 d . . . . .
F2B F 0.17207(4) 0.36271(7) 0.25721(3) 0.0217(2) Uani 1 1 d . . . . .
F3A F -0.04148(4) 0.68114(7) 0.07745(4) 0.0338(3) Uani 1 1 d . . . . .
F3B F 0.14952(4) 0.24067(7) 0.23033(3) 0.0241(3) Uani 1 1 d . . . . .
F4A F -0.18161(4) 0.57292(8) 0.03412(4) 0.0419(3) Uani 1 1 d . . . . .
F4B F 0.17271(4) 0.19600(8) 0.12567(3) 0.0304(3) Uani 1 1 d . . . . .
F5A F -0.20664(4) 0.45615(8) 0.05269(4) 0.0374(3) Uani 1 1 d . . . . .
F5B F 0.21120(4) 0.28847(7) 0.10262(3) 0.0252(3) Uani 1 1 d . . . . .
F6A F -0.18819(4) 0.45810(9) 0.00091(3) 0.0379(3) Uani 1 1 d . . . . .
F6B F 0.24187(4) 0.16223(7) 0.11934(3) 0.0268(3) Uani 1 1 d . . . . .
N1A N -0.01325(5) 0.45527(10) 0.09707(4) 0.0146(3) Uani 1 1 d . . . . .
N1B N 0.27160(5) 0.32501(9) 0.25000(4) 0.0136(3) Uani 1 1 d . . . . .
N2A N -0.11060(5) 0.37993(10) 0.06448(4) 0.0158(3) Uani 1 1 d . . . . .
N2B N 0.28851(5) 0.29152(9) 0.17626(4) 0.0131(3) Uani 1 1 d . . . . .
N3A N -0.01368(6) 0.15628(10) 0.10023(5) 0.0207(4) Uani 1 1 d . . . . .
N3B N 0.42119(6) 0.41566(11) 0.26439(5) 0.0220(4) Uani 1 1 d . . . . .
C1A C -0.03855(7) 0.52666(12) 0.08567(5) 0.0163(4) Uani 1 1 d . . . . .
C1B C 0.22889(6) 0.29097(11) 0.23140(5) 0.0140(4) Uani 1 1 d . . . . .
C2A C -0.08889(7) 0.53122(12) 0.06770(5) 0.0166(4) Uani 1 1 d . . . . .
H2 H -0.1023 0.5875 0.0616 0.020 Uiso 1 1 calc R U . . .
C2B C 0.21588(6) 0.25872(11) 0.19419(5) 0.0144(4) Uani 1 1 d . . . . .
H2BA H 0.1847 0.2317 0.1851 0.017 Uiso 1 1 calc R U . . .
C3A C -0.12190(6) 0.46186(12) 0.05769(5) 0.0166(4) Uani 1 1 d . . . . .
C3B C 0.24358(6) 0.26178(11) 0.16890(5) 0.0143(4) Uani 1 1 d . . . . .
C4A C -0.01234(7) 0.61429(12) 0.09261(6) 0.0230(4) Uani 1 1 d . . . . .
C4B C 0.18894(7) 0.28521(12) 0.25082(5) 0.0175(4) Uani 1 1 d . . . . .
C5A C -0.17456(7) 0.48749(13) 0.03656(6) 0.0253(5) Uani 1 1 d . . . . .
C5B C 0.21721(7) 0.22720(12) 0.12907(5) 0.0185(4) Uani 1 1 d . . . . .
C6A C 0.03887(6) 0.45483(11) 0.11535(5) 0.0158(4) Uani 1 1 d . . . . .
C6B C 0.27999(6) 0.36760(11) 0.28609(5) 0.0143(4) Uani 1 1 d . . . . .
C7A C 0.07029(7) 0.44416(11) 0.09327(5) 0.0173(4) Uani 1 1 d . . . . .
C7B C 0.26553(6) 0.45394(11) 0.28659(5) 0.0156(4) Uani 1 1 d . . . . .
C8A C 0.12026(7) 0.43724(12) 0.11189(6) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.1423 0.4304 0.0975 0.029 Uiso 1 1 calc R U . . .
C8B C 0.27806(7) 0.49715(12) 0.32121(5) 0.0199(4) Uani 1 1 d . . . . .
H71 H 0.2686 0.5559 0.3220 0.024 Uiso 1 1 calc R U . . .
C9A C 0.13830(7) 0.44016(14) 0.15077(6) 0.0295(5) Uani 1 1 d . . . . .
H21 H 0.1725 0.4361 0.1629 0.035 Uiso 1 1 calc R U . . .
C9B C 0.30387(7) 0.45644(13) 0.35432(5) 0.0213(4) Uani 1 1 d . . . . .
H70 H 0.3120 0.4869 0.3777 0.026 Uiso 1 1 calc R U . . .
C10A C 0.10682(8) 0.44891(14) 0.17207(6) 0.0315(5) Uani 1 1 d . . . . .
H22 H 0.1196 0.4503 0.1989 0.038 Uiso 1 1 calc R U . . .
C10B C 0.31780(7) 0.37116(12) 0.35333(5) 0.0193(4) Uani 1 1 d . . . . .
H69 H 0.3356 0.3434 0.3763 0.023 Uiso 1 1 calc R U . . .
C11A C 0.05637(7) 0.45579(13) 0.15484(5) 0.0238(4) Uani 1 1 d . . . . .
C11B C 0.30645(6) 0.32491(12) 0.31959(5) 0.0164(4) Uani 1 1 d . . . . .
C12A C -0.14542(6) 0.30984(12) 0.05336(5) 0.0179(4) Uani 1 1 d . . . . .
C12B C 0.31324(6) 0.29462(12) 0.14756(5) 0.0144(4) Uani 1 1 d . . . . .
C13A C -0.16793(7) 0.27882(12) 0.07948(6) 0.0203(4) Uani 1 1 d . . . . .
C13B C 0.34351(7) 0.22492(12) 0.14465(5) 0.0174(4) Uani 1 1 d . . . . .
C14A C -0.19745(7) 0.20554(13) 0.06956(6) 0.0266(5) Uani 1 1 d . . . . .
H10 H -0.2132 0.1833 0.0868 0.032 Uiso 1 1 calc R U . . .
C14B C 0.36855(7) 0.23078(13) 0.11802(5) 0.0237(4) Uani 1 1 d . . . . .
H46 H 0.3893 0.1845 0.1157 0.028 Uiso 1 1 calc R U . . .
C15A C -0.20424(8) 0.16492(13) 0.03527(6) 0.0300(5) Uani 1 1 d . . . . .
H9 H -0.2247 0.1154 0.0289 0.036 Uiso 1 1 calc R U . . .
C15B C 0.36400(7) 0.30212(14) 0.09493(6) 0.0257(5) Uani 1 1 d . . . . .
H47 H 0.3809 0.3042 0.0765 0.031 Uiso 1 1 calc R U . . .
C16A C -0.18143(8) 0.19589(14) 0.01019(6) 0.0298(5) Uani 1 1 d . . . . .
H8 H -0.1864 0.1672 -0.0134 0.036 Uiso 1 1 calc R U . . .
C16B C 0.33488(7) 0.37047(13) 0.09859(5) 0.0232(4) Uani 1 1 d . . . . .
H48 H 0.3322 0.4198 0.0828 0.028 Uiso 1 1 calc R U . . .
C17A C -0.15131(7) 0.26829(13) 0.01859(5) 0.0232(4) Uani 1 1 d . . . . .
C17B C 0.30925(7) 0.36853(12) 0.12511(5) 0.0180(4) Uani 1 1 d . . . . .
C18A C 0.05133(7) 0.43596(13) 0.05052(5) 0.0228(4) Uani 1 1 d . . . . .
H25 H 0.0160 0.4531 0.0424 0.027 Uiso 1 1 calc R U . . .
C18B C 0.23935(7) 0.50182(12) 0.25023(5) 0.0171(4) Uani 1 1 d . . . . .
H76 H 0.2239 0.4577 0.2305 0.021 Uiso 1 1 calc R U . . .
C19A C 0.07774(9) 0.49511(16) 0.03043(7) 0.0390(6) Uani 1 1 d . . . . .
H51A H 0.0760 0.5549 0.0387 0.059 Uiso 1 1 calc R U . . .
H51B H 0.0622 0.4911 0.0030 0.059 Uiso 1 1 calc R U . . .
H51C H 0.1121 0.4774 0.0366 0.059 Uiso 1 1 calc R U . . .
C19B C 0.19895(7) 0.56164(12) 0.25459(5) 0.0212(4) Uani 1 1 d . . . . .
H77A H 0.1786 0.5303 0.2672 0.032 Uiso 1 1 calc R U . . .
H77B H 0.1787 0.5808 0.2295 0.032 Uiso 1 1 calc R U . . .
H77C H 0.2137 0.6121 0.2698 0.032 Uiso 1 1 calc R U . . .
C20A C 0.05419(10) 0.34207(15) 0.03890(7) 0.0423(6) Uani 1 1 d . . . . .
H24A H 0.0885 0.3239 0.0460 0.063 Uiso 1 1 calc R U . . .
H24B H 0.0396 0.3366 0.0114 0.063 Uiso 1 1 calc R U . . .
H24C H 0.0363 0.3053 0.0518 0.063 Uiso 1 1 calc R U . . .
C20B C 0.27685(7) 0.55173(13) 0.23683(6) 0.0250(4) Uani 1 1 d . . . . .
H75A H 0.2936 0.5939 0.2562 0.038 Uiso 1 1 calc R U . . .
H75B H 0.2602 0.5822 0.2132 0.038 Uiso 1 1 calc R U . . .
H75C H 0.3009 0.5113 0.2324 0.038 Uiso 1 1 calc R U . . .
C21A C 0.02203(9) 0.45989(17) 0.17884(6) 0.0393(6) Uani 1 1 d . . . . .
H27 H -0.0108 0.4788 0.1622 0.047 Uiso 1 1 calc R U . . .
C21B C 0.32241(7) 0.23152(12) 0.31916(5) 0.0197(4) Uani 1 1 d . . . . .
H66 H 0.3060 0.2081 0.2932 0.024 Uiso 1 1 calc R U . . .
C22A C 0.03914(11) 0.5253(2) 0.21137(7) 0.0597(8) Uani 1 1 d . . . . .
H26A H 0.0693 0.5042 0.2298 0.090 Uiso 1 1 calc R U . . .
H26B H 0.0137 0.5321 0.2238 0.090 Uiso 1 1 calc R U . . .
H26C H 0.0454 0.5812 0.2013 0.090 Uiso 1 1 calc R U . . .
C23A C 0.01641(11) 0.3691(2) 0.19418(7) 0.0624(9) Uani 1 1 d . . . . .
H29A H 0.0041 0.3288 0.1729 0.094 Uiso 1 1 calc R U . . .
H29B H -0.0067 0.3716 0.2089 0.094 Uiso 1 1 calc R U . . .
H29C H 0.0483 0.3489 0.2105 0.094 Uiso 1 1 calc R U . . .
C22B C 0.37747(8) 0.22481(15) 0.32618(8) 0.0412(6) Uani 1 1 d . . . . .
H65A H 0.3866 0.2577 0.3067 0.062 Uiso 1 1 calc R U . . .
H65B H 0.3866 0.1639 0.3251 0.062 Uiso 1 1 calc R U . . .
H65C H 0.3947 0.2485 0.3512 0.062 Uiso 1 1 calc R U . . .
C23B C 0.30666(9) 0.17535(13) 0.34734(6) 0.0320(5) Uani 1 1 d . . . . .
H67A H 0.3233 0.1951 0.3732 0.048 Uiso 1 1 calc R U . . .
H67B H 0.3154 0.1149 0.3446 0.048 Uiso 1 1 calc R U . . .
H67C H 0.2712 0.1800 0.3423 0.048 Uiso 1 1 calc R U . . .
C24A C -0.12462(8) 0.29893(14) -0.00863(5) 0.0289(5) Uani 1 1 d . . . . .
H16 H -0.1114 0.3580 -0.0004 0.035 Uiso 1 1 calc R U . . .
C24B C 0.28001(7) 0.44744(13) 0.12970(6) 0.0229(4) Uani 1 1 d . . . . .
H52 H 0.2595 0.4307 0.1461 0.028 Uiso 1 1 calc R U . . .
C25A C -0.08120(9) 0.24009(16) -0.00735(7) 0.0397(6) Uani 1 1 d . . . . .
H15A H -0.0587 0.2384 0.0185 0.060 Uiso 1 1 calc R U . . .
H15B H -0.0640 0.2627 -0.0245 0.060 Uiso 1 1 calc R U . . .
H15C H -0.0931 0.1815 -0.0153 0.060 Uiso 1 1 calc R U . . .
C25B C 0.24574(8) 0.48134(14) 0.09211(6) 0.0322(5) Uani 1 1 d . . . . .
H50A H 0.2652 0.5046 0.0767 0.048 Uiso 1 1 calc R U . . .
H50B H 0.2250 0.5272 0.0971 0.048 Uiso 1 1 calc R U . . .
H50C H 0.2251 0.4339 0.0784 0.048 Uiso 1 1 calc R U . . .
C26A C -0.15842(10) 0.30624(17) -0.04925(6) 0.0454(7) Uani 1 1 d . . . . .
H17A H -0.1405 0.3323 -0.0652 0.068 Uiso 1 1 calc R U . . .
H17B H -0.1866 0.3426 -0.0497 0.068 Uiso 1 1 calc R U . . .
H17C H -0.1698 0.2484 -0.0589 0.068 Uiso 1 1 calc R U . . .
C26B C 0.31497(7) 0.51922(13) 0.14997(6) 0.0272(5) Uani 1 1 d . . . . .
H53A H 0.3349 0.5378 0.1341 0.041 Uiso 1 1 calc R U . . .
H53B H 0.3363 0.4973 0.1742 0.041 Uiso 1 1 calc R U . . .
H53C H 0.2960 0.5685 0.1546 0.041 Uiso 1 1 calc R U . . .
C27A C -0.15994(7) 0.32093(13) 0.11801(6) 0.0246(5) Uani 1 1 d . . . . .
H12 H -0.1440 0.3783 0.1176 0.030 Uiso 1 1 calc R U . . .
C27B C 0.35038(7) 0.14694(12) 0.17045(6) 0.0234(4) Uani 1 1 d . . . . .
H55 H 0.3230 0.1470 0.1819 0.028 Uiso 1 1 calc R U . . .
C28A C -0.12529(8) 0.26661(15) 0.14931(6) 0.0332(5) Uani 1 1 d . . . . .
H14A H -0.1405 0.2105 0.1509 0.050 Uiso 1 1 calc R U . . .
H14B H -0.1187 0.2969 0.1736 0.050 Uiso 1 1 calc R U . . .
H14C H -0.0945 0.2576 0.1435 0.050 Uiso 1 1 calc R U . . .
C28B C 0.34842(10) 0.06077(14) 0.14972(7) 0.0410(6) Uani 1 1 d . . . . .
H56A H 0.3182 0.0578 0.1284 0.061 Uiso 1 1 calc R U . . .
H56B H 0.3492 0.0129 0.1673 0.061 Uiso 1 1 calc R U . . .
H56C H 0.3767 0.0564 0.1402 0.061 Uiso 1 1 calc R U . . .
C29A C -0.20788(8) 0.33729(15) 0.12660(7) 0.0361(5) Uani 1 1 d . . . . .
H13A H -0.2293 0.3732 0.1065 0.054 Uiso 1 1 calc R U . . .
H13B H -0.2012 0.3673 0.1510 0.054 Uiso 1 1 calc R U . . .
H13C H -0.2240 0.2819 0.1278 0.054 Uiso 1 1 calc R U . . .
C29B C 0.39814(9) 0.15430(15) 0.20272(7) 0.0396(6) Uani 1 1 d . . . . .
H54A H 0.4258 0.1527 0.1924 0.059 Uiso 1 1 calc R U . . .
H54B H 0.4007 0.1059 0.2203 0.059 Uiso 1 1 calc R U . . .
H54C H 0.3986 0.2091 0.2162 0.059 Uiso 1 1 calc R U . . .
C30A C -0.02394(7) 0.22902(13) 0.09796(5) 0.0208(4) Uani 1 1 d . . . . .
C30B C 0.38404(7) 0.38366(13) 0.24857(5) 0.0203(4) Uani 1 1 d . . . . .
C31A C -0.00100(7) 0.06844(12) 0.10195(6) 0.0213(4) Uani 1 1 d . . . . .
C31B C 0.46427(7) 0.45983(13) 0.28399(5) 0.0217(4) Uani 1 1 d . . . . .
C32A C -0.03649(7) 0.00923(13) 0.08262(5) 0.0224(4) Uani 1 1 d . . . . .
C32B C 0.50432(7) 0.41153(13) 0.30508(6) 0.0235(4) Uani 1 1 d . . . . .
C33A C -0.02232(8) -0.07687(13) 0.08456(6) 0.0300(5) Uani 1 1 d . . . . .
H35 H -0.0451 -0.1193 0.0714 0.036 Uiso 1 1 calc R U . . .
C33B C 0.54587(7) 0.45792(15) 0.32472(6) 0.0285(5) Uani 1 1 d . . . . .
H61 H 0.5741 0.4277 0.3393 0.034 Uiso 1 1 calc R U . . .
C34A C 0.02435(9) -0.10217(14) 0.10529(7) 0.0347(5) Uani 1 1 d . . . . .
H33 H 0.0331 -0.1616 0.1063 0.042 Uiso 1 1 calc R U . . .
C34B C 0.54665(7) 0.54706(15) 0.32330(6) 0.0318(5) Uani 1 1 d . . . . .
H60 H 0.5753 0.5775 0.3372 0.038 Uiso 1 1 calc R U . . .
C35A C 0.05812(8) -0.04207(14) 0.12439(7) 0.0343(5) Uani 1 1 d . . . . .
H32 H 0.0899 -0.0606 0.1388 0.041 Uiso 1 1 calc R U . . .
C35B C 0.50619(7) 0.59269(14) 0.30190(6) 0.0304(5) Uani 1 1 d . . . . .
H64 H 0.5074 0.6541 0.3011 0.036 Uiso 1 1 calc R U . . .
C36A C 0.04650(7) 0.04565(14) 0.12303(6) 0.0269(5) Uani 1 1 d . . . . .
C36B C 0.46362(7) 0.54974(13) 0.28143(6) 0.0254(5) Uani 1 1 d . . . . .
C37A C 0.08298(8) 0.11339(15) 0.14224(7) 0.0385(6) Uani 1 1 d . . . . .
H34A H 0.0890 0.1520 0.1231 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1137 0.0855 0.1566 0.058 Uiso 1 1 calc R U . . .
H34C H 0.0701 0.1470 0.1595 0.058 Uiso 1 1 calc R U . . .
C37B C 0.41899(8) 0.59725(15) 0.25845(7) 0.0343(5) Uani 1 1 d . . . . .
H97A H 0.4092 0.5757 0.2323 0.051 Uiso 1 1 calc R U . . .
H97B H 0.4262 0.6593 0.2586 0.051 Uiso 1 1 calc R U . . .
H97C H 0.3923 0.5879 0.2694 0.051 Uiso 1 1 calc R U . . .
C38A C -0.08747(8) 0.03790(14) 0.06135(6) 0.0299(5) Uani 1 1 d . . . . .
H37A H -0.1065 -0.0119 0.0484 0.045 Uiso 1 1 calc R U . . .
H37B H -0.0861 0.0819 0.0426 0.045 Uiso 1 1 calc R U . . .
H37C H -0.1031 0.0624 0.0792 0.045 Uiso 1 1 calc R U . . .
C38B C 0.50230(8) 0.31519(14) 0.30737(7) 0.0344(5) Uani 1 1 d . . . . .
H63A H 0.5346 0.2930 0.3217 0.052 Uiso 1 1 calc R U . . .
H63B H 0.4926 0.2908 0.2817 0.052 Uiso 1 1 calc R U . . .
H63C H 0.4783 0.2986 0.3202 0.052 Uiso 1 1 calc R U . . .
C100 C 0.16014(14) 0.1278(3) 0.02100(10) 0.0510(9) Uani 0.876(6) 1 d D U P A 1
C101 C 0.16700(17) 0.0468(3) 0.03855(12) 0.0587(11) Uani 0.876(6) 1 d D U P A 1
H10A H 0.1986 0.0212 0.0465 0.070 Uiso 0.876(6) 1 calc R U P A 1
C102 C 0.12814(18) 0.0045(3) 0.04425(13) 0.0638(14) Uani 0.876(6) 1 d D U P A 1
H10B H 0.1333 -0.0508 0.0560 0.077 Uiso 0.876(6) 1 calc R U P A 1
C103 C 0.08092(19) 0.0394(3) 0.03353(10) 0.0653(11) Uani 0.876(6) 1 d D U P A 1
H10C H 0.0544 0.0092 0.0381 0.078 Uiso 0.876(6) 1 calc R U P A 1
C104 C 0.07437(16) 0.1189(3) 0.01621(13) 0.0609(10) Uani 0.876(6) 1 d D U P A 1
H10D H 0.0427 0.1444 0.0085 0.073 Uiso 0.876(6) 1 calc R U P A 1
C105 C 0.11332(17) 0.1624(4) 0.0099(3) 0.0482(13) Uani 0.876(6) 1 d D U P A 1
H10E H 0.1079 0.2172 -0.0024 0.058 Uiso 0.876(6) 1 calc R U P A 1
C106 C 0.20234(14) 0.1745(3) 0.01468(11) 0.0720(13) Uani 0.876(6) 1 d D U P A 1
H10F H 0.2309 0.1693 0.0373 0.108 Uiso 0.876(6) 1 calc R U P A 1
H10G H 0.1940 0.2358 0.0097 0.108 Uiso 0.876(6) 1 calc R U P A 1
H10H H 0.2100 0.1493 -0.0071 0.108 Uiso 0.876(6) 1 calc R U P A 1
C200 C 0.1602(8) 0.1520(16) 0.0118(9) 0.054(3) Uani 0.124(6) 1 d D U P A 2
C201 C 0.1848(8) 0.0769(15) 0.0285(7) 0.057(3) Uani 0.124(6) 1 d D U P A 2
H20A H 0.2185 0.0698 0.0307 0.068 Uiso 0.124(6) 1 calc R U P A 2
C202 C 0.1609(12) 0.0141(15) 0.0417(10) 0.058(3) Uani 0.124(6) 1 d D U P A 2
H20B H 0.1784 -0.0368 0.0522 0.069 Uiso 0.124(6) 1 calc R U P A 2
C203 C 0.1118(13) 0.021(2) 0.0404(12) 0.059(3) Uani 0.124(6) 1 d D U P A 2
H20C H 0.0965 -0.0212 0.0518 0.070 Uiso 0.124(6) 1 calc R U P A 2
C204 C 0.0874(9) 0.0917(19) 0.0218(9) 0.056(3) Uani 0.124(6) 1 d D U P A 2
H20D H 0.0535 0.0977 0.0190 0.067 Uiso 0.124(6) 1 calc R U P A 2
C205 C 0.1105(10) 0.155(3) 0.007(2) 0.053(3) Uani 0.124(6) 1 d D U P A 2
H20E H 0.0918 0.2021 -0.0067 0.063 Uiso 0.124(6) 1 calc R U P A 2
C206 C 0.1882(11) 0.2135(19) -0.0045(9) 0.096(7) Uani 0.124(6) 1 d D U P A 2
H20F H 0.2204 0.2238 0.0139 0.145 Uiso 0.124(6) 1 calc R U P A 2
H20G H 0.1704 0.2683 -0.0105 0.145 Uiso 0.124(6) 1 calc R U P A 2
H20H H 0.1924 0.1888 -0.0277 0.145 Uiso 0.124(6) 1 calc R U P A 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
Cu1A C30A 1.828(2) . ?
Cu1A N1A 1.9383(15) . ?
Cu1A N2A 1.9555(15) . ?
Cu1B C30B 1.830(2) . ?
Cu1B N2B 1.9427(14) . ?
Cu1B N1B 1.9618(14) . ?
F1A C4A 1.334(2) . ?
F1B C4B 1.338(2) . ?
F2A C4A 1.333(2) . ?
F2B C4B 1.339(2) . ?
F3A C4A 1.340(2) . ?
F3B C4B 1.344(2) . ?
F4A C5A 1.334(2) . ?
F4B C5B 1.334(2) . ?
F5A C5A 1.332(2) . ?
F5B C5B 1.335(2) . ?
F6A C5A 1.337(2) . ?
F6B C5B 1.339(2) . ?
N1A C1A 1.317(2) . ?
N1A C6A 1.442(2) . ?
N1B C1B 1.319(2) . ?
N1B C6B 1.443(2) . ?
N2A C3A 1.312(2) . ?
N2A C12A 1.445(2) . ?
N2B C3B 1.316(2) . ?
N2B C12B 1.447(2) . ?
N3A C30A 1.158(2) . ?
N3A C31A 1.401(2) . ?
N3B C30B 1.159(2) . ?
N3B C31B 1.405(2) . ?
C1A C2A 1.396(3) . ?
C1A C4A 1.531(3) . ?
C1B C2B 1.405(2) . ?
C1B C4B 1.530(2) . ?
C2A C3A 1.403(3) . ?
C2B C3B 1.401(2) . ?
C3A C5A 1.527(3) . ?
C3B C5B 1.535(2) . ?
C6A C11A 1.395(3) . ?
C6A C7A 1.399(3) . ?
C6B C7B 1.399(3) . ?
C6B C11B 1.406(3) . ?
C7A C8A 1.393(3) . ?
C7A C18A 1.515(3) . ?
C7B C8B 1.392(3) . ?
C7B C18B 1.520(3) . ?
C8A C9A 1.375(3) . ?
C8B C9B 1.377(3) . ?
C9A C10A 1.375(3) . ?
C9B C10B 1.380(3) . ?
C10A C11A 1.397(3) . ?
C10B C11B 1.390(3) . ?
C11A C21A 1.516(3) . ?
C11B C21B 1.515(3) . ?
C12A C13A 1.401(3) . ?
C12A C17A 1.402(3) . ?
C12B C17B 1.396(3) . ?
C12B C13B 1.408(3) . ?
C13A C14A 1.394(3) . ?
C13A C27A 1.521(3) . ?
C13B C14B 1.388(3) . ?
C13B C27B 1.513(3) . ?
C14A C15A 1.376(3) . ?
C14B C15B 1.377(3) . ?
C15A C16A 1.374(3) . ?
C15B C16B 1.378(3) . ?
C16A C17A 1.389(3) . ?
C16B C17B 1.395(3) . ?
C17A C24A 1.516(3) . ?
C17B C24B 1.518(3) . ?
C18A C19A 1.518(3) . ?
C18A C20A 1.522(3) . ?
C18B C20B 1.524(3) . ?
C18B C19B 1.529(2) . ?
C21A C22A 1.534(3) . ?
C21A C23A 1.540(4) . ?
C21B C22B 1.524(3) . ?
C21B C23B 1.527(3) . ?
C24A C26A 1.526(3) . ?
C24A C25A 1.531(3) . ?
C24B C26B 1.530(3) . ?
C24B C25B 1.532(3) . ?
C27A C29A 1.524(3) . ?
C27A C28A 1.528(3) . ?
C27B C29B 1.524(3) . ?
C27B C28B 1.529(3) . ?
C31A C32A 1.394(3) . ?
C31A C36A 1.394(3) . ?
C31B C36B 1.392(3) . ?
C31B C32B 1.393(3) . ?
C32A C33A 1.386(3) . ?
C32A C38A 1.502(3) . ?
C32B C33B 1.391(3) . ?
C32B C38B 1.493(3) . ?
C33A C34A 1.382(3) . ?
C33B C34B 1.378(3) . ?
C34A C35A 1.373(3) . ?
C34B C35B 1.383(3) . ?
C35A C36A 1.393(3) . ?
C35B C36B 1.394(3) . ?
C36A C37A 1.498(3) . ?
C36B C37B 1.497(3) . ?
C100 C105 1.387(4) . ?
C100 C101 1.396(5) . ?
C100 C106 1.488(5) . ?
C101 C102 1.362(6) . ?
C102 C103 1.398(6) . ?
C103 C104 1.372(5) . ?
C104 C105 1.384(5) . ?
C200 C205 1.383(9) . ?
C200 C201 1.402(10) . ?
C200 C206 1.486(10) . ?
C201 C202 1.360(11) . ?
C202 C203 1.399(11) . ?
C203 C204 1.370(11) . ?
C204 C205 1.389(10) . ?

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
C30A Cu1A N1A 137.37(7) . . ?
C30A Cu1A N2A 125.09(7) . . ?
N1A Cu1A N2A 97.43(6) . . ?
C30B Cu1B N2B 136.12(7) . . ?
C30B Cu1B N1B 125.17(7) . . ?
N2B Cu1B N1B 98.65(6) . . ?
C1A N1A C6A 123.11(15) . . ?
C1A N1A Cu1A 122.12(12) . . ?
C6A N1A Cu1A 114.76(11) . . ?
C1B N1B C6B 122.17(15) . . ?
C1B N1B Cu1B 120.94(12) . . ?
C6B N1B Cu1B 116.17(11) . . ?
C3A N2A C12A 123.99(15) . . ?
C3A N2A Cu1A 122.12(12) . . ?
C12A N2A Cu1A 113.87(11) . . ?
C3B N2B C12B 121.81(14) . . ?
C3B N2B Cu1B 120.94(12) . . ?
C12B N2B Cu1B 117.22(11) . . ?
C30A N3A C31A 178.3(2) . . ?
C30B N3B C31B 175.74(19) . . ?
N1A C1A C2A 125.76(17) . . ?
N1A C1A C4A 119.45(16) . . ?
C2A C1A C4A 114.79(16) . . ?
N1B C1B C2B 125.54(16) . . ?
N1B C1B C4B 119.18(15) . . ?
C2B C1B C4B 115.28(15) . . ?
C1A C2A C3A 127.21(17) . . ?
C3B C2B C1B 127.47(16) . . ?
N2A C3A C2A 125.35(17) . . ?
N2A C3A C5A 119.78(16) . . ?
C2A C3A C5A 114.86(16) . . ?
N2B C3B C2B 126.28(16) . . ?
N2B C3B C5B 119.07(15) . . ?
C2B C3B C5B 114.64(15) . . ?
F2A C4A F1A 107.03(16) . . ?
F2A C4A F3A 105.87(15) . . ?
F1A C4A F3A 105.55(16) . . ?
F2A C4A C1A 111.76(16) . . ?
F1A C4A C1A 112.58(15) . . ?
F3A C4A C1A 113.52(16) . . ?
F1B C4B F2B 106.45(14) . . ?
F1B C4B F3B 106.20(14) . . ?
F2B C4B F3B 105.68(14) . . ?
F1B C4B C1B 112.04(15) . . ?
F2B C4B C1B 113.19(14) . . ?
F3B C4B C1B 112.73(14) . . ?
F5A C5A F4A 106.18(17) . . ?
F5A C5A F6A 106.57(16) . . ?
F4A C5A F6A 106.03(16) . . ?
F5A C5A C3A 112.75(16) . . ?
F4A C5A C3A 113.41(16) . . ?
F6A C5A C3A 111.39(16) . . ?
F4B C5B F5B 106.29(15) . . ?
F4B C5B F6B 105.82(15) . . ?
F5B C5B F6B 107.15(14) . . ?
F4B C5B C3B 113.21(15) . . ?
F5B C5B C3B 112.00(15) . . ?
F6B C5B C3B 111.91(15) . . ?
C11A C6A C7A 121.60(17) . . ?
C11A C6A N1A 118.92(16) . . ?
C7A C6A N1A 119.12(16) . . ?
C7B C6B C11B 121.19(16) . . ?
C7B C6B N1B 118.73(16) . . ?
C11B C6B N1B 119.79(16) . . ?
C8A C7A C6A 117.93(17) . . ?
C8A C7A C18A 119.97(17) . . ?
C6A C7A C18A 122.04(16) . . ?
C8B C7B C6B 118.35(17) . . ?
C8B C7B C18B 120.17(16) . . ?
C6B C7B C18B 121.38(16) . . ?
C9A C8A C7A 121.27(19) . . ?
C9B C8B C7B 121.32(18) . . ?
C10A C9A C8A 120.05(19) . . ?
C8B C9B C10B 119.58(17) . . ?
C9A C10A C11A 121.01(19) . . ?
C9B C10B C11B 121.60(18) . . ?
C6A C11A C10A 118.10(18) . . ?
C6A C11A C21A 121.64(18) . . ?
C10A C11A C21A 120.20(18) . . ?
C10B C11B C6B 117.95(17) . . ?
C10B C11B C21B 120.65(17) . . ?
C6B C11B C21B 121.40(16) . . ?
C13A C12A C17A 121.70(17) . . ?
C13A C12A N2A 118.88(16) . . ?
C17A C12A N2A 118.97(16) . . ?
C17B C12B C13B 121.36(16) . . ?
C17B C12B N2B 119.66(16) . . ?
C13B C12B N2B 118.85(15) . . ?
C14A C13A C12A 117.78(18) . . ?
C14A C13A C27A 120.05(17) . . ?
C12A C13A C27A 122.15(17) . . ?
C14B C13B C12B 117.96(17) . . ?
C14B C13B C27B 120.31(17) . . ?
C12B C13B C27B 121.70(16) . . ?
C15A C14A C13A 121.18(19) . . ?
C15B C14B C13B 121.45(18) . . ?
C16A C15A C14A 120.13(19) . . ?
C14B C15B C16B 119.87(18) . . ?
C15A C16A C17A 121.3(2) . . ?
C15B C16B C17B 121.17(18) . . ?
C16A C17A C12A 117.85(18) . . ?
C16A C17A C24A 120.52(18) . . ?
C12A C17A C24A 121.60(17) . . ?
C16B C17B C12B 118.15(17) . . ?
C16B C17B C24B 119.28(17) . . ?
C12B C17B C24B 122.53(16) . . ?
C7A C18A C19A 112.82(17) . . ?
C7A C18A C20A 110.01(17) . . ?
C19A C18A C20A 110.90(18) . . ?
C7B C18B C20B 109.10(15) . . ?
C7B C18B C19B 112.75(15) . . ?
C20B C18B C19B 111.19(15) . . ?
C11A C21A C22A 112.23(19) . . ?
C11A C21A C23A 109.7(2) . . ?
C22A C21A C23A 110.7(2) . . ?
C11B C21B C22B 111.33(16) . . ?
C11B C21B C23B 112.38(16) . . ?
C22B C21B C23B 110.57(18) . . ?
C17A C24A C26A 112.39(18) . . ?
C17A C24A C25A 111.40(17) . . ?
C26A C24A C25A 109.98(19) . . ?
C17B C24B C26B 109.56(15) . . ?
C17B C24B C25B 113.34(17) . . ?
C26B C24B C25B 110.00(16) . . ?
C13A C27A C29A 112.25(17) . . ?
C13A C27A C28A 110.77(17) . . ?
C29A C27A C28A 110.66(17) . . ?
C13B C27B C29B 110.44(17) . . ?
C13B C27B C28B 113.46(17) . . ?
C29B C27B C28B 110.23(18) . . ?
N3A C30A Cu1A 174.59(18) . . ?
N3B C30B Cu1B 175.94(17) . . ?
C32A C31A C36A 123.98(18) . . ?
C32A C31A N3A 118.24(17) . . ?
C36A C31A N3A 117.78(18) . . ?
C36B C31B C32B 124.35(18) . . ?
C36B C31B N3B 117.25(17) . . ?
C32B C31B N3B 118.39(18) . . ?
C33A C32A C31A 116.50(19) . . ?
C33A C32A C38A 122.25(19) . . ?
C31A C32A C38A 121.25(18) . . ?
C33B C32B C31B 116.53(19) . . ?
C33B C32B C38B 121.71(19) . . ?
C31B C32B C38B 121.74(18) . . ?
C34A C33A C32A 121.3(2) . . ?
C34B C33B C32B 121.0(2) . . ?
C35A C34A C33A 120.5(2) . . ?
C33B C34B C35B 120.69(19) . . ?
C34A C35A C36A 121.0(2) . . ?
C34B C35B C36B 120.9(2) . . ?
C35A C36A C31A 116.6(2) . . ?
C35A C36A C37A 122.5(2) . . ?
C31A C36A C37A 120.83(19) . . ?
C31B C36B C35B 116.52(19) . . ?
C31B C36B C37B 121.29(18) . . ?
C35B C36B C37B 122.2(2) . . ?
C105 C100 C101 118.1(4) . . ?
C105 C100 C106 121.8(4) . . ?
C101 C100 C106 120.1(4) . . ?
C102 C101 C100 119.7(4) . . ?
C101 C102 C103 122.6(4) . . ?
C104 C103 C102 117.4(4) . . ?
C103 C104 C105 120.8(4) . . ?
C104 C105 C100 121.4(4) . . ?
C205 C200 C201 116.6(11) . . ?
C205 C200 C206 126.1(14) . . ?
C201 C200 C206 116.5(13) . . ?
C202 C201 C200 120.5(12) . . ?
C201 C202 C203 123.3(13) . . ?
C204 C203 C202 115.5(13) . . ?
C203 C204 C205 122.2(13) . . ?
C200 C205 C204 121.4(12) . . ?

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
C6A N1A C1A C2A 179.68(17) . . . . ?
Cu1A N1A C1A C2A 0.6(2) . . . . ?
C6A N1A C1A C4A -1.4(2) . . . . ?
Cu1A N1A C1A C4A 179.55(12) . . . . ?
C6B N1B C1B C2B 171.18(17) . . . . ?
Cu1B N1B C1B C2B 1.3(2) . . . . ?
C6B N1B C1B C4B -8.5(2) . . . . ?
Cu1B N1B C1B C4B -178.39(12) . . . . ?
N1A C1A C2A C3A -1.3(3) . . . . ?
C4A C1A C2A C3A 179.70(17) . . . . ?
N1B C1B C2B C3B -5.0(3) . . . . ?
C4B C1B C2B C3B 174.71(17) . . . . ?
C12A N2A C3A C2A -179.19(17) . . . . ?
Cu1A N2A C3A C2A -1.0(3) . . . . ?
C12A N2A C3A C5A -0.5(3) . . . . ?
Cu1A N2A C3A C5A 177.76(13) . . . . ?
C1A C2A C3A N2A 1.5(3) . . . . ?
C1A C2A C3A C5A -177.26(17) . . . . ?
C12B N2B C3B C2B -177.70(17) . . . . ?
Cu1B N2B C3B C2B 0.2(2) . . . . ?
C12B N2B C3B C5B 1.7(2) . . . . ?
Cu1B N2B C3B C5B 179.59(12) . . . . ?
C1B C2B C3B N2B 4.1(3) . . . . ?
C1B C2B C3B C5B -175.27(17) . . . . ?
N1A C1A C4A F2A -64.6(2) . . . . ?
C2A C1A C4A F2A 114.48(18) . . . . ?
N1A C1A C4A F1A 55.9(2) . . . . ?
C2A C1A C4A F1A -125.02(18) . . . . ?
N1A C1A C4A F3A 175.77(16) . . . . ?
C2A C1A C4A F3A -5.2(2) . . . . ?
N1B C1B C4B F1B -53.3(2) . . . . ?
C2B C1B C4B F1B 127.00(16) . . . . ?
N1B C1B C4B F2B 67.1(2) . . . . ?
C2B C1B C4B F2B -112.62(17) . . . . ?
N1B C1B C4B F3B -173.03(15) . . . . ?
C2B C1B C4B F3B 7.3(2) . . . . ?
N2A C3A C5A F5A 54.5(2) . . . . ?
C2A C3A C5A F5A -126.66(18) . . . . ?
N2A C3A C5A F4A 175.22(17) . . . . ?
C2A C3A C5A F4A -5.9(2) . . . . ?
N2A C3A C5A F6A -65.3(2) . . . . ?
C2A C3A C5A F6A 113.58(18) . . . . ?
N2B C3B C5B F4B 177.61(15) . . . . ?
C2B C3B C5B F4B -3.0(2) . . . . ?
N2B C3B C5B F5B -62.2(2) . . . . ?
C2B C3B C5B F5B 117.20(17) . . . . ?
N2B C3B C5B F6B 58.1(2) . . . . ?
C2B C3B C5B F6B -122.44(17) . . . . ?
C1A N1A C6A C11A 94.0(2) . . . . ?
Cu1A N1A C6A C11A -86.89(18) . . . . ?
C1A N1A C6A C7A -92.8(2) . . . . ?
Cu1A N1A C6A C7A 86.35(17) . . . . ?
C1B N1B C6B C7B -82.2(2) . . . . ?
Cu1B N1B C6B C7B 88.17(17) . . . . ?
C1B N1B C6B C11B 103.9(2) . . . . ?
Cu1B N1B C6B C11B -85.80(17) . . . . ?
C11A C6A C7A C8A -2.1(3) . . . . ?
N1A C6A C7A C8A -175.12(16) . . . . ?
C11A C6A C7A C18A 175.11(18) . . . . ?
N1A C6A C7A C18A 2.0(3) . . . . ?
C11B C6B C7B C8B 0.1(3) . . . . ?
N1B C6B C7B C8B -173.74(16) . . . . ?
C11B C6B C7B C18B 176.64(16) . . . . ?
N1B C6B C7B C18B 2.8(2) . . . . ?
C6A C7A C8A C9A 0.4(3) . . . . ?
C18A C7A C8A C9A -176.78(18) . . . . ?
C6B C7B C8B C9B -0.3(3) . . . . ?
C18B C7B C8B C9B -176.80(17) . . . . ?
C7A C8A C9A C10A 0.9(3) . . . . ?
C7B C8B C9B C10B 0.2(3) . . . . ?
C8A C9A C10A C11A -0.6(3) . . . . ?
C8B C9B C10B C11B 0.1(3) . . . . ?
C7A C6A C11A C10A 2.3(3) . . . . ?
N1A C6A C11A C10A 175.37(17) . . . . ?
C7A C6A C11A C21A -174.86(19) . . . . ?
N1A C6A C11A C21A -1.8(3) . . . . ?
C9A C10A C11A C6A -0.9(3) . . . . ?
C9A C10A C11A C21A 176.3(2) . . . . ?
C9B C10B C11B C6B -0.2(3) . . . . ?
C9B C10B C11B C21B 179.61(17) . . . . ?
C7B C6B C11B C10B 0.1(3) . . . . ?
N1B C6B C11B C10B 173.89(15) . . . . ?
C7B C6B C11B C21B -179.70(16) . . . . ?
N1B C6B C11B C21B -5.9(3) . . . . ?
C3A N2A C12A C13A -94.2(2) . . . . ?
Cu1A N2A C12A C13A 87.40(18) . . . . ?
C3A N2A C12A C17A 93.2(2) . . . . ?
Cu1A N2A C12A C17A -85.14(18) . . . . ?
C3B N2B C12B C17B 90.3(2) . . . . ?
Cu1B N2B C12B C17B -87.75(17) . . . . ?
C3B N2B C12B C13B -93.9(2) . . . . ?
Cu1B N2B C12B C13B 88.08(17) . . . . ?
C17A C12A C13A C14A -1.2(3) . . . . ?
N2A C12A C13A C14A -173.51(17) . . . . ?
C17A C12A C13A C27A 177.15(18) . . . . ?
N2A C12A C13A C27A 4.8(3) . . . . ?
C17B C12B C13B C14B -1.6(3) . . . . ?
N2B C12B C13B C14B -177.31(16) . . . . ?
C17B C12B C13B C27B 176.33(17) . . . . ?
N2B C12B C13B C27B 0.6(3) . . . . ?
C12A C13A C14A C15A 0.1(3) . . . . ?
C27A C13A C14A C15A -178.30(19) . . . . ?
C12B C13B C14B C15B -0.3(3) . . . . ?
C27B C13B C14B C15B -178.18(18) . . . . ?
C13A C14A C15A C16A 0.6(3) . . . . ?
C13B C14B C15B C16B 1.4(3) . . . . ?
C14A C15A C16A C17A -0.1(3) . . . . ?
C14B C15B C16B C17B -0.8(3) . . . . ?
C15A C16A C17A C12A -0.9(3) . . . . ?
C15A C16A C17A C24A 177.1(2) . . . . ?
C13A C12A C17A C16A 1.6(3) . . . . ?
N2A C12A C17A C16A 173.93(18) . . . . ?
C13A C12A C17A C24A -176.43(18) . . . . ?
N2A C12A C17A C24A -4.1(3) . . . . ?
C15B C16B C17B C12B -1.0(3) . . . . ?
C15B C16B C17B C24B 176.45(18) . . . . ?
C13B C12B C17B C16B 2.2(3) . . . . ?
N2B C12B C17B C16B 177.89(16) . . . . ?
C13B C12B C17B C24B -175.20(17) . . . . ?
N2B C12B C17B C24B 0.5(3) . . . . ?
C8A C7A C18A C19A -51.5(2) . . . . ?
C6A C7A C18A C19A 131.3(2) . . . . ?
C8A C7A C18A C20A 72.9(2) . . . . ?
C6A C7A C18A C20A -104.2(2) . . . . ?
C8B C7B C18B C20B 81.7(2) . . . . ?
C6B C7B C18B C20B -94.7(2) . . . . ?
C8B C7B C18B C19B -42.3(2) . . . . ?
C6B C7B C18B C19B 141.25(17) . . . . ?
C6A C11A C21A C22A -135.2(2) . . . . ?
C10A C11A C21A C22A 47.7(3) . . . . ?
C6A C11A C21A C23A 101.2(2) . . . . ?
C10A C11A C21A C23A -75.9(3) . . . . ?
C10B C11B C21B C22B -71.7(2) . . . . ?
C6B C11B C21B C22B 108.0(2) . . . . ?
C10B C11B C21B C23B 52.9(2) . . . . ?
C6B C11B C21B C23B -127.31(19) . . . . ?
C16A C17A C24A C26A 49.2(3) . . . . ?
C12A C17A C24A C26A -132.8(2) . . . . ?
C16A C17A C24A C25A -74.7(2) . . . . ?
C12A C17A C24A C25A 103.3(2) . . . . ?
C16B C17B C24B C26B -73.0(2) . . . . ?
C12B C17B C24B C26B 104.4(2) . . . . ?
C16B C17B C24B C25B 50.3(2) . . . . ?
C12B C17B C24B C25B -132.34(19) . . . . ?
C14A C13A C27A C29A -50.1(2) . . . . ?
C12A C13A C27A C29A 131.64(19) . . . . ?
C14A C13A C27A C28A 74.2(2) . . . . ?
C12A C13A C27A C28A -104.1(2) . . . . ?
C14B C13B C27B C29B 78.6(2) . . . . ?
C12B C13B C27B C29B -99.2(2) . . . . ?
C14B C13B C27B C28B -45.7(3) . . . . ?
C12B C13B C27B C28B 136.45(19) . . . . ?
C36A C31A C32A C33A -1.0(3) . . . . ?
N3A C31A C32A C33A 179.12(17) . . . . ?
C36A C31A C32A C38A 178.18(19) . . . . ?
N3A C31A C32A C38A -1.7(3) . . . . ?
C36B C31B C32B C33B 0.3(3) . . . . ?
N3B C31B C32B C33B -178.62(17) . . . . ?
C36B C31B C32B C38B 178.6(2) . . . . ?
N3B C31B C32B C38B -0.3(3) . . . . ?
C31A C32A C33A C34A 1.3(3) . . . . ?
C38A C32A C33A C34A -177.9(2) . . . . ?
C31B C32B C33B C34B 0.4(3) . . . . ?
C38B C32B C33B C34B -177.9(2) . . . . ?
C32A C33A C34A C35A -0.4(3) . . . . ?
C32B C33B C34B C35B -0.7(3) . . . . ?
C33A C34A C35A C36A -0.8(3) . . . . ?
C33B C34B C35B C36B 0.3(3) . . . . ?
C34A C35A C36A C31A 1.0(3) . . . . ?
C34A C35A C36A C37A -177.5(2) . . . . ?
C32A C31A C36A C35A -0.1(3) . . . . ?
N3A C31A C36A C35A 179.78(18) . . . . ?
C32A C31A C36A C37A 178.47(19) . . . . ?
N3A C31A C36A C37A -1.7(3) . . . . ?
C32B C31B C36B C35B -0.6(3) . . . . ?
N3B C31B C36B C35B 178.26(17) . . . . ?
C32B C31B C36B C37B -179.44(19) . . . . ?
N3B C31B C36B C37B -0.6(3) . . . . ?
C34B C35B C36B C31B 0.3(3) . . . . ?
C34B C35B C36B C37B 179.1(2) . . . . ?
C105 C100 C101 C102 -0.1(8) . . . . ?
C106 C100 C101 C102 179.9(4) . . . . ?
C100 C101 C102 C103 -0.7(7) . . . . ?
C101 C102 C103 C104 0.8(6) . . . . ?
C102 C103 C104 C105 -0.2(8) . . . . ?
C103 C104 C105 C100 -0.5(13) . . . . ?
C101 C100 C105 C104 0.7(12) . . . . ?
C106 C100 C105 C104 -179.3(7) . . . . ?
C205 C200 C201 C202 -4(6) . . . . ?
C206 C200 C201 C202 -175(3) . . . . ?
C200 C201 C202 C203 -2(6) . . . . ?
C201 C202 C203 C204 6(6) . . . . ?
C202 C203 C204 C205 -3(8) . . . . ?
C201 C200 C205 C204 7(10) . . . . ?
C206 C200 C205 C204 176(5) . . . . ?
C203 C204 C205 C200 -3(11) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4

