# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_data
_database_code_depnum_ccdc_archive 'CCDC 1515481'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'(2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(1,10-phenanthroline)-copper hexafluorophosphate dichloromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H62 Cl2 Cu F6 N4 P'
_chemical_formula_weight         1058.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.2043(8)
_cell_length_b                   22.7956(14)
_cell_length_c                   18.6567(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2555(9)
_cell_angle_gamma                90.00
_cell_volume                     5182.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    91230
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      33.25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '0.3 Degw/ exposure'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91230
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         33.25
_reflns_number_total             18836
_reflns_number_gt                17175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 3.3'
_computing_publication_material  'Mercury 3.3'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0585P)²+3.1366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18836
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.206687(10) 0.081970(6) 0.228943(7) 0.01435(4) Uani 1 1 d . . .
P1 P 0.75817(2) 0.269234(13) 0.547909(16) 0.01844(6) Uani 1 1 d . . .
N1 N 0.34724(7) 0.08731(4) 0.17467(4) 0.01246(14) Uani 1 1 d . . .
N4 N 0.24708(7) 0.07082(4) 0.33820(5) 0.01625(15) Uani 1 1 d . . .
F5 F 0.63221(9) 0.26724(6) 0.52062(8) 0.0570(3) Uani 1 1 d . . .
F1 F 0.76256(8) 0.19903(4) 0.54765(5) 0.03310(18) Uani 1 1 d . . .
N2 N 0.19681(7) 0.00140(4) 0.17881(4) 0.01210(14) Uani 1 1 d . . .
F2 F 0.75234(8) 0.33966(4) 0.54846(5) 0.03302(18) Uani 1 1 d . . .
F3 F 0.72141(9) 0.26851(4) 0.62930(5) 0.0399(2) Uani 1 1 d . . .
F6 F 0.79509(13) 0.26917(5) 0.46762(6) 0.0620(4) Uani 1 1 d . . .
C11 C 0.31101(8) -0.06527(4) 0.11330(5) 0.01384(16) Uani 1 1 d . . .
C40 C -0.05899(8) 0.01466(5) 0.09163(5) 0.01499(16) Uani 1 1 d . . .
H40 H -0.0051 -0.0140 0.0765 0.018 Uiso 1 1 calc R . .
N3 N 0.09284(7) 0.13599(4) 0.26555(5) 0.01524(15) Uani 1 1 d . . .
C9 C 0.37237(8) 0.03482(4) 0.14472(5) 0.01226(15) Uani 1 1 d . . .
C10 C 0.29130(8) -0.01104(4) 0.14606(5) 0.01185(15) Uani 1 1 d . . .
C13 C 0.38179(8) 0.18943(4) 0.19820(5) 0.01397(16) Uani 1 1 d . . .
F4 F 0.88279(8) 0.27093(5) 0.57788(8) 0.0496(3) Uani 1 1 d . . .
C28 C 0.01586(8) -0.02190(4) 0.21394(5) 0.01263(15) Uani 1 1 d . . .
C3 C 0.22761(9) -0.10804(4) 0.11446(6) 0.01666(17) Uani 1 1 d . . .
H3 H 0.2371 -0.1446 0.0936 0.020 Uiso 1 1 calc R . .
C1 C 0.11841(8) -0.03961(4) 0.17923(5) 0.01287(15) Uani 1 1 d . . .
C8 C 0.41888(8) 0.13159(4) 0.17134(5) 0.01384(16) Uani 1 1 d . . .
C7 C 0.52055(9) 0.12476(5) 0.13961(6) 0.01758(18) Uani 1 1 d . . .
H7 H 0.5697 0.1559 0.1389 0.021 Uiso 1 1 calc R . .
C37 C -0.25745(9) 0.05623(5) 0.31722(6) 0.0207(2) Uani 1 1 d . . .
H37 H -0.2744 0.0928 0.2912 0.025 Uiso 1 1 calc R . .
C15 C 0.37369(9) 0.26283(5) 0.29052(6) 0.01761(18) Uani 1 1 d . . .
H15 H 0.3967 0.2769 0.3357 0.021 Uiso 1 1 calc R . .
C51 C 0.17994(8) 0.10388(5) 0.37749(5) 0.01584(17) Uani 1 1 d . . .
C16 C 0.29583(9) 0.29464(5) 0.24905(6) 0.01770(18) Uani 1 1 d . . .
C31 C -0.16224(8) 0.02726(5) 0.28159(6) 0.01613(17) Uani 1 1 d . . .
C12 C 0.47125(8) 0.02456(5) 0.11111(5) 0.01433(16) Uani 1 1 d . . .
C17 C 0.26509(9) 0.27417(5) 0.18040(6) 0.01941(19) Uani 1 1 d . . .
H17 H 0.2152 0.2958 0.1516 0.023 Uiso 1 1 calc R . .
C33 C -0.06625(8) 0.00801(4) 0.17259(5) 0.01354(16) Uani 1 1 d . . .
C29 C 0.00657(8) -0.03087(4) 0.28814(5) 0.01426(16) Uani 1 1 d . . .
C4 C 0.41287(9) -0.07474(5) 0.07999(6) 0.01701(18) Uani 1 1 d . . .
H4 H 0.4263 -0.1107 0.0587 0.020 Uiso 1 1 calc R . .
C5 C 0.48963(9) -0.03169(5) 0.07921(5) 0.01690(18) Uani 1 1 d . . .
H5 H 0.5552 -0.0387 0.0577 0.020 Uiso 1 1 calc R . .
C30 C -0.08318(9) -0.00610(5) 0.32049(5) 0.01679(17) Uani 1 1 d . . .
H30 H -0.0905 -0.0120 0.3693 0.020 Uiso 1 1 calc R . .
C2 C 0.13191(9) -0.09494(5) 0.14684(6) 0.01646(17) Uani 1 1 d . . .
H2 H 0.0760 -0.1226 0.1474 0.020 Uiso 1 1 calc R . .
C19 C 0.50694(9) 0.17919(5) 0.31252(6) 0.01711(17) Uani 1 1 d . . .
H19 H 0.5143 0.1393 0.2938 0.021 Uiso 1 1 calc R . .
C14 C 0.41813(8) 0.21050(4) 0.26634(5) 0.01490(16) Uani 1 1 d . . .
C50 C 0.32314(9) 0.03804(5) 0.37296(6) 0.0211(2) Uani 1 1 d . . .
H50 H 0.3685 0.0148 0.3463 0.025 Uiso 1 1 calc R . .
C32 C -0.15340(8) 0.03288(5) 0.20751(6) 0.01595(17) Uani 1 1 d . . .
H32 H -0.2069 0.0537 0.1807 0.019 Uiso 1 1 calc R . .
C35 C 0.10131(10) -0.05329(6) 0.41126(6) 0.0219(2) Uani 1 1 d . . .
H35C H 0.1550 -0.0785 0.4349 0.033 Uiso 1 1 calc R . .
H35B H 0.0319 -0.0587 0.4321 0.033 Uiso 1 1 calc R . .
H35A H 0.1240 -0.0132 0.4171 0.033 Uiso 1 1 calc R . .
C20 C 0.47956(10) 0.17475(5) 0.39140(6) 0.0215(2) Uani 1 1 d . . .
H20A H 0.5379 0.1547 0.4180 0.032 Uiso 1 1 calc R . .
H20B H 0.4124 0.1533 0.3949 0.032 Uiso 1 1 calc R . .
H20C H 0.4712 0.2134 0.4107 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.61549(4) 0.12104(2) 0.72648(2) 0.04837(11) Uani 1 1 d . . .
C43 C 0.01452(9) 0.16720(5) 0.23033(6) 0.01951(19) Uani 1 1 d . . .
H43 H 0.0112 0.1663 0.1804 0.023 Uiso 1 1 calc R . .
C52 C 0.09658(8) 0.13818(5) 0.33894(5) 0.01519(17) Uani 1 1 d . . .
C41 C -0.01651(12) 0.07556(5) 0.07245(6) 0.0242(2) Uani 1 1 d . . .
H41A H -0.0127 0.0786 0.0213 0.036 Uiso 1 1 calc R . .
H41B H 0.0553 0.0813 0.0951 0.036 Uiso 1 1 calc R . .
H41C H -0.0655 0.1050 0.0889 0.036 Uiso 1 1 calc R . .
C6 C 0.54635(9) 0.07164(5) 0.10971(6) 0.01768(18) Uani 1 1 d . . .
H6 H 0.6130 0.0668 0.0887 0.021 Uiso 1 1 calc R . .
C22 C 0.24358(10) 0.34945(5) 0.27851(7) 0.0213(2) Uani 1 1 d . . .
H22 H 0.2073 0.3707 0.2382 0.026 Uiso 1 1 calc R . .
C34 C 0.09012(9) -0.06840(5) 0.33113(6) 0.01763(18) Uani 1 1 d . . .
H34 H 0.1618 -0.0621 0.3113 0.021 Uiso 1 1 calc R . .
C48 C 0.27055(11) 0.07078(6) 0.48822(6) 0.0256(2) Uani 1 1 d . . .
H48 H 0.2797 0.0709 0.5380 0.031 Uiso 1 1 calc R . .
C18 C 0.30700(9) 0.22212(5) 0.15362(6) 0.01704(17) Uani 1 1 d . . .
C53 C 0.02255(9) 0.17164(5) 0.37741(6) 0.01930(19) Uani 1 1 d . . .
C25 C 0.27785(10) 0.20378(6) 0.07630(6) 0.0230(2) Uani 1 1 d . . .
H25 H 0.3027 0.1633 0.0701 0.028 Uiso 1 1 calc R . .
C54 C 0.18780(10) 0.10508(5) 0.45332(6) 0.0207(2) Uani 1 1 d . . .
C46 C 0.03179(10) 0.17133(6) 0.45463(7) 0.0252(2) Uani 1 1 d . . .
H46 H -0.0175 0.1930 0.4801 0.030 Uiso 1 1 calc R . .
C45 C -0.05939(10) 0.20367(5) 0.33805(7) 0.0238(2) Uani 1 1 d . . .
H45 H -0.1100 0.2260 0.3616 0.029 Uiso 1 1 calc R . .
C36 C 0.06174(12) -0.13376(5) 0.32237(7) 0.0259(2) Uani 1 1 d . . .
H36A H 0.1150 -0.1568 0.3497 0.039 Uiso 1 1 calc R . .
H36B H 0.0624 -0.1444 0.2726 0.039 Uiso 1 1 calc R . .
H36C H -0.0099 -0.1409 0.3393 0.039 Uiso 1 1 calc R . .
C47 C 0.11126(11) 0.13987(6) 0.49062(6) 0.0253(2) Uani 1 1 d . . .
H47 H 0.1164 0.1408 0.5405 0.030 Uiso 1 1 calc R . .
C42 C -0.16760(10) 0.00130(7) 0.04971(6) 0.0259(2) Uani 1 1 d . . .
H42A H -0.1585 0.0061 -0.0007 0.039 Uiso 1 1 calc R . .
H42B H -0.2232 0.0278 0.0645 0.039 Uiso 1 1 calc R . .
H42C H -0.1892 -0.0383 0.0590 0.039 Uiso 1 1 calc R . .
C49 C 0.33767(11) 0.03709(6) 0.44828(7) 0.0263(2) Uani 1 1 d . . .
H49 H 0.3921 0.0139 0.4708 0.032 Uiso 1 1 calc R . .
C38 C -0.23097(11) 0.07240(6) 0.39596(7) 0.0261(2) Uani 1 1 d . . .
H38A H -0.2940 0.0904 0.4153 0.039 Uiso 1 1 calc R . .
H38B H -0.1704 0.0993 0.3992 0.039 Uiso 1 1 calc R . .
H38C H -0.2119 0.0376 0.4228 0.039 Uiso 1 1 calc R . .
C44 C -0.06330(10) 0.20131(5) 0.26433(7) 0.0235(2) Uani 1 1 d . . .
H44 H -0.1167 0.2220 0.2373 0.028 Uiso 1 1 calc R . .
C21 C 0.61719(10) 0.21075(6) 0.30640(7) 0.0256(2) Uani 1 1 d . . .
H21B H 0.6730 0.1909 0.3356 0.038 Uiso 1 1 calc R . .
H21A H 0.6109 0.2505 0.3226 0.038 Uiso 1 1 calc R . .
H21C H 0.6366 0.2105 0.2573 0.038 Uiso 1 1 calc R . .
C27 C 0.15470(11) 0.20623(6) 0.05666(7) 0.0271(2) Uani 1 1 d . . .
H27A H 0.1410 0.1943 0.0076 0.041 Uiso 1 1 calc R . .
H27B H 0.1287 0.2456 0.0626 0.041 Uiso 1 1 calc R . .
H27C H 0.1169 0.1803 0.0875 0.041 Uiso 1 1 calc R . .
C23 C 0.15618(11) 0.33247(6) 0.33026(9) 0.0310(3) Uani 1 1 d . . .
H23A H 0.1236 0.3673 0.3486 0.046 Uiso 1 1 calc R . .
H23B H 0.1895 0.3102 0.3694 0.046 Uiso 1 1 calc R . .
H23C H 0.1005 0.3093 0.3053 0.046 Uiso 1 1 calc R . .
C39 C -0.36013(10) 0.01772(7) 0.31022(8) 0.0305(3) Uani 1 1 d . . .
H39A H -0.4191 0.0368 0.3330 0.046 Uiso 1 1 calc R . .
H39B H -0.3451 -0.0194 0.3329 0.046 Uiso 1 1 calc R . .
H39C H -0.3807 0.0116 0.2603 0.046 Uiso 1 1 calc R . .
C24 C 0.32747(12) 0.39043(6) 0.31577(10) 0.0344(3) Uani 1 1 d . . .
H24A H 0.2907 0.4243 0.3334 0.052 Uiso 1 1 calc R . .
H24B H 0.3798 0.4026 0.2822 0.052 Uiso 1 1 calc R . .
H24C H 0.3648 0.3703 0.3552 0.052 Uiso 1 1 calc R . .
C26 C 0.33964(13) 0.24359(10) 0.02495(8) 0.0412(4) Uani 1 1 d . . .
H26A H 0.3215 0.2322 -0.0238 0.062 Uiso 1 1 calc R . .
H26B H 0.4173 0.2396 0.0351 0.062 Uiso 1 1 calc R . .
H26C H 0.3185 0.2837 0.0317 0.062 Uiso 1 1 calc R . .
Cl2 Cl 0.50479(5) 0.11118(2) 0.58486(3) 0.05484(13) Uani 1 1 d . . .
C55 C 0.55330(12) 0.15956(6) 0.65309(7) 0.0293(3) Uani 1 1 d . . .
H55B H 0.4926 0.1826 0.6692 0.035 Uiso 1 1 calc R . .
H55A H 0.6062 0.1863 0.6340 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.0053(9) . ?
Cu1 N1 2.0445(9) . ?
Cu1 N2 2.0614(8) . ?
Cu1 N4 2.0852(9) . ?
P1 F6 1.5886(10) . ?
P1 F4 1.5909(10) . ?
P1 F5 1.5923(11) . ?
P1 F1 1.6013(9) . ?
P1 F2 1.6070(9) . ?
P1 F3 1.6078(9) . ?
N1 C8 1.3390(13) . ?
N1 C9 1.3629(12) . ?
N4 C50 1.3313(14) . ?
N4 C51 1.3583(13) . ?
N2 C1 1.3380(12) . ?
N2 C10 1.3652(12) . ?
C11 C10 1.4058(13) . ?
C11 C3 1.4106(15) . ?
C11 C4 1.4374(14) . ?
C40 C33 1.5255(14) . ?
C40 C42 1.5308(16) . ?
C40 C41 1.5315(16) . ?
N3 C43 1.3342(14) . ?
N3 C52 1.3683(13) . ?
C9 C12 1.4108(13) . ?
C9 C10 1.4405(14) . ?
C13 C14 1.4071(14) . ?
C13 C18 1.4121(14) . ?
C13 C8 1.4901(14) . ?
C28 C33 1.4059(13) . ?
C28 C29 1.4102(13) . ?
C28 C1 1.4970(14) . ?
C3 C2 1.3779(15) . ?
C1 C2 1.4123(14) . ?
C8 C7 1.4134(14) . ?
C7 C6 1.3771(15) . ?
C37 C31 1.5218(15) . ?
C37 C39 1.5296(19) . ?
C37 C38 1.5312(18) . ?
C15 C16 1.3944(15) . ?
C15 C14 1.3958(14) . ?
C51 C54 1.4128(15) . ?
C51 C52 1.4424(15) . ?
C16 C17 1.3944(15) . ?
C16 C22 1.5196(15) . ?
C31 C32 1.3983(14) . ?
C31 C30 1.3988(14) . ?
C12 C6 1.4123(15) . ?
C12 C5 1.4367(14) . ?
C17 C18 1.3958(15) . ?
C33 C32 1.3986(14) . ?
C29 C30 1.3992(14) . ?
C29 C34 1.5237(14) . ?
C4 C5 1.3574(16) . ?
C19 C14 1.5233(14) . ?
C19 C20 1.5308(15) . ?
C19 C21 1.5358(17) . ?
C50 C49 1.4066(17) . ?
C35 C34 1.5327(16) . ?
Cl1 C55 1.7617(14) . ?
C43 C44 1.4062(15) . ?
C52 C53 1.4095(14) . ?
C22 C24 1.5242(18) . ?
C22 C23 1.5287(19) . ?
C34 C36 1.5364(17) . ?
C48 C49 1.373(2) . ?
C48 C54 1.4073(18) . ?
C18 C25 1.5243(15) . ?
C53 C45 1.4102(18) . ?
C53 C46 1.4388(17) . ?
C25 C27 1.5277(18) . ?
C25 C26 1.547(2) . ?
C54 C47 1.4351(17) . ?
C46 C47 1.354(2) . ?
C45 C44 1.3746(18) . ?
Cl2 C55 1.7611(15) . ?

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
N3 Cu1 N1 138.52(4) . . ?
N3 Cu1 N2 132.68(4) . . ?
N1 Cu1 N2 81.81(3) . . ?
N3 Cu1 N4 82.64(4) . . ?
N1 Cu1 N4 109.45(3) . . ?
N2 Cu1 N4 109.84(4) . . ?
F6 P1 F4 90.84(8) . . ?
F6 P1 F5 91.09(9) . . ?
F4 P1 F5 178.06(8) . . ?
F6 P1 F1 89.14(5) . . ?
F4 P1 F1 89.64(5) . . ?
F5 P1 F1 90.14(6) . . ?
F6 P1 F2 91.26(5) . . ?
F4 P1 F2 90.87(6) . . ?
F5 P1 F2 89.33(6) . . ?
F1 P1 F2 179.34(5) . . ?
F6 P1 F3 179.30(6) . . ?
F4 P1 F3 88.90(7) . . ?
F5 P1 F3 89.17(7) . . ?
F1 P1 F3 90.21(5) . . ?
F2 P1 F3 89.39(5) . . ?
C8 N1 C9 118.69(8) . . ?
C8 N1 Cu1 129.52(7) . . ?
C9 N1 Cu1 111.43(6) . . ?
C50 N4 C51 118.28(10) . . ?
C50 N4 Cu1 131.62(8) . . ?
C51 N4 Cu1 110.09(7) . . ?
C1 N2 C10 118.68(8) . . ?
C1 N2 Cu1 130.03(7) . . ?
C10 N2 Cu1 111.04(6) . . ?
C10 C11 C3 117.37(9) . . ?
C10 C11 C4 119.58(9) . . ?
C3 C11 C4 123.05(9) . . ?
C33 C40 C42 112.88(9) . . ?
C33 C40 C41 111.14(9) . . ?
C42 C40 C41 110.84(10) . . ?
C43 N3 C52 117.10(9) . . ?
C43 N3 Cu1 130.59(8) . . ?
C52 N3 Cu1 112.26(7) . . ?
N1 C9 C12 123.07(9) . . ?
N1 C9 C10 117.35(8) . . ?
C12 C9 C10 119.55(9) . . ?
N2 C10 C11 123.17(9) . . ?
N2 C10 C9 117.09(8) . . ?
C11 C10 C9 119.74(9) . . ?
C14 C13 C18 120.81(9) . . ?
C14 C13 C8 121.31(9) . . ?
C18 C13 C8 117.87(9) . . ?
C33 C28 C29 120.97(9) . . ?
C33 C28 C1 118.73(8) . . ?
C29 C28 C1 120.09(8) . . ?
C2 C3 C11 119.15(9) . . ?
N2 C1 C2 121.38(9) . . ?
N2 C1 C28 115.46(8) . . ?
C2 C1 C28 123.14(9) . . ?
N1 C8 C7 121.83(9) . . ?
N1 C8 C13 116.08(9) . . ?
C7 C8 C13 121.94(9) . . ?
C6 C7 C8 119.53(10) . . ?
C31 C37 C39 110.84(10) . . ?
C31 C37 C38 113.50(10) . . ?
C39 C37 C38 110.32(10) . . ?
C16 C15 C14 122.02(10) . . ?
N4 C51 C54 122.85(10) . . ?
N4 C51 C52 117.50(9) . . ?
C54 C51 C52 119.65(10) . . ?
C15 C16 C17 118.35(10) . . ?
C15 C16 C22 120.91(10) . . ?
C17 C16 C22 120.72(10) . . ?
C32 C31 C30 118.22(9) . . ?
C32 C31 C37 119.71(9) . . ?
C30 C31 C37 122.06(9) . . ?
C9 C12 C6 117.05(9) . . ?
C9 C12 C5 119.32(9) . . ?
C6 C12 C5 123.62(9) . . ?
C16 C17 C18 121.90(10) . . ?
C32 C33 C28 118.56(9) . . ?
C32 C33 C40 120.63(9) . . ?
C28 C33 C40 120.79(9) . . ?
C30 C29 C28 118.25(9) . . ?
C30 C29 C34 121.09(9) . . ?
C28 C29 C34 120.63(9) . . ?
C5 C4 C11 120.69(9) . . ?
C4 C5 C12 121.12(9) . . ?
C31 C30 C29 121.97(9) . . ?
C3 C2 C1 120.24(9) . . ?
C14 C19 C20 112.80(9) . . ?
C14 C19 C21 109.67(9) . . ?
C20 C19 C21 110.02(9) . . ?
C15 C14 C13 118.39(9) . . ?
C15 C14 C19 119.65(9) . . ?
C13 C14 C19 121.92(9) . . ?
N4 C50 C49 122.70(11) . . ?
C31 C32 C33 121.79(9) . . ?
N3 C43 C44 123.78(11) . . ?
N3 C52 C53 122.91(10) . . ?
N3 C52 C51 117.50(9) . . ?
C53 C52 C51 119.59(10) . . ?
C7 C6 C12 119.81(9) . . ?
C16 C22 C24 112.59(10) . . ?
C16 C22 C23 110.03(10) . . ?
C24 C22 C23 109.99(12) . . ?
C29 C34 C35 114.03(9) . . ?
C29 C34 C36 110.39(9) . . ?
C35 C34 C36 109.19(9) . . ?
C49 C48 C54 119.63(11) . . ?
C17 C18 C13 118.39(9) . . ?
C17 C18 C25 120.09(10) . . ?
C13 C18 C25 121.40(10) . . ?
C52 C53 C45 118.11(10) . . ?
C52 C53 C46 119.42(11) . . ?
C45 C53 C46 122.46(10) . . ?
C18 C25 C27 112.99(10) . . ?
C18 C25 C26 109.23(11) . . ?
C27 C25 C26 109.73(11) . . ?
C48 C54 C51 117.30(11) . . ?
C48 C54 C47 123.53(11) . . ?
C51 C54 C47 119.16(11) . . ?
C47 C46 C53 120.83(11) . . ?
C44 C45 C53 118.95(10) . . ?
C46 C47 C54 121.34(11) . . ?
C48 C49 C50 119.22(12) . . ?
C45 C44 C43 119.14(11) . . ?
Cl2 C55 Cl1 111.22(8) . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.065

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

data_data_0m
_database_code_depnum_ccdc_archive 'CCDC 1515480'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(2,9-dimethyl-1,10-phenanthroline)-copper hexafluorophosphate diethyl ether solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H148 Cu2 F12 N8 O2 P2'
_chemical_formula_weight         2151.48

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

_space_group_crystal_system      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                   22.851(9)
_cell_length_b                   19.517(7)
_cell_length_c                   25.628(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.164(5)
_cell_angle_gamma                90
_cell_volume                     11430(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    113809
_cell_measurement_theta_min      1.043
_cell_measurement_theta_max      27.835

_exptl_crystal_description       'prismatic rod'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             4544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '0.5 Deg w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113809
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.043
_diffrn_reflns_theta_max         27.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             25454
_reflns_number_gt                18718
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.3'
_computing_publication_material  'Mercury 3.3'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+66.2137P] 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         25454
_refine_ls_number_parameters     1348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4815(3) 0.3225(3) 0.1212(2) 0.0437(14) Uani 1 1 d . . . . .
N1A N 0.1495(3) 0.6507(3) 0.4292(2) 0.0244(12) Uani 1 1 d . . . . .
C1A C 0.1308(3) 0.5300(3) 0.4173(3) 0.0320(16) Uani 1 1 d . . . . .
H1AA H 0.1467 0.5274 0.3819 0.048 Uiso 1 1 calc R U . . .
H1AB H 0.0886 0.5387 0.4154 0.048 Uiso 1 1 calc R U . . .
H1AC H 0.1379 0.4866 0.4355 0.048 Uiso 1 1 calc R U . . .
O1A O 0.0222(3) 0.6832(3) 0.1141(2) 0.0423(13) Uani 1 1 d . . . . .
P1A P 0.24180(8) 0.50522(8) 0.63888(6) 0.0249(3) Uani 1 1 d . . . . .
F1A F 0.2783(2) 0.5015(2) 0.58656(18) 0.0503(13) Uani 1 1 d . . . . .
Cu1A Cu 0.09579(4) 0.68892(3) 0.36787(3) 0.02295(17) Uani 1 1 d . . . . .
C2A C 0.1604(3) 0.5877(4) 0.4466(3) 0.0292(15) Uani 1 1 d . . . . .
F2A F 0.2209(2) 0.4277(2) 0.6311(2) 0.0505(12) Uani 1 1 d . . . . .
N2A N 0.1204(2) 0.7789(3) 0.3986(2) 0.0235(12) Uani 1 1 d . . . . .
C3A C 0.1976(3) 0.5758(4) 0.4896(3) 0.0336(16) Uani 1 1 d . . . . .
H3A H 0.2031 0.5303 0.5018 0.040 Uiso 1 1 calc R U . . .
F3A F 0.2055(2) 0.5098(2) 0.69108(16) 0.0405(11) Uani 1 1 d . . . . .
N3A N 0.0179(2) 0.6363(2) 0.35711(19) 0.0183(10) Uani 1 1 d . . . . .
C4A C 0.2260(4) 0.6281(5) 0.5140(3) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.2525 0.6192 0.5418 0.053 Uiso 1 1 calc R U . . .
F4A F 0.2625(2) 0.58268(19) 0.64613(17) 0.0404(11) Uani 1 1 d . . . . .
N4A N 0.1157(2) 0.6391(2) 0.2997(2) 0.0204(11) Uani 1 1 d . . . . .
F5A F 0.1851(2) 0.5311(2) 0.60638(16) 0.0453(11) Uani 1 1 d . . . . .
C5A C 0.2155(3) 0.6957(4) 0.4973(3) 0.0339(17) Uani 1 1 d . . . . .
F6A F 0.2972(2) 0.4793(2) 0.6713(2) 0.0453(12) Uani 1 1 d . . . . .
C6A C 0.1764(3) 0.7049(4) 0.4546(2) 0.0239(13) Uani 1 1 d . . . . .
C7A C 0.2421(4) 0.7555(5) 0.5210(3) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.2694 0.7499 0.5488 0.056 Uiso 1 1 calc R U . . .
C8A C 0.2287(4) 0.8184(5) 0.5042(3) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.2470 0.8568 0.5203 0.055 Uiso 1 1 calc R U . . .
C9A C 0.1610(3) 0.7727(3) 0.4377(3) 0.0290(15) Uani 1 1 d . . . . .
C10A C 0.1877(4) 0.8296(4) 0.4628(3) 0.0392(18) Uani 1 1 d . . . . .
C11A C 0.1690(5) 0.8948(4) 0.4469(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.1851 0.9348 0.4624 0.059 Uiso 1 1 calc R U . . .
C12A C 0.1273(4) 0.9000(4) 0.4088(3) 0.0410(19) Uani 1 1 d . . . . .
H12A H 0.1145 0.9441 0.3979 0.049 Uiso 1 1 calc R U . . .
C13A C 0.1031(4) 0.8422(3) 0.3855(3) 0.0314(16) Uani 1 1 d . . . . .
C14A C 0.0540(4) 0.8473(4) 0.3460(3) 0.0415(19) Uani 1 1 d . . . . .
H14A H 0.0568 0.8910 0.3274 0.062 Uiso 1 1 calc R U . . .
H14B H 0.0163 0.8448 0.3641 0.062 Uiso 1 1 calc R U . . .
H14C H 0.0570 0.8094 0.3211 0.062 Uiso 1 1 calc R U . . .
C15A C -0.0312(3) 0.6371(3) 0.3844(2) 0.0240(13) Uani 1 1 d . . . . .
C16A C -0.0727(3) 0.5841(3) 0.3804(2) 0.0241(13) Uani 1 1 d . . . . .
H16A H -0.1070 0.5856 0.4013 0.029 Uiso 1 1 calc R U . . .
C17A C -0.0645(3) 0.5307(3) 0.3469(3) 0.0273(14) Uani 1 1 d . . . . .
H17A H -0.0922 0.4945 0.3450 0.033 Uiso 1 1 calc R U . . .
C18A C -0.0147(3) 0.5304(3) 0.3157(2) 0.0233(13) Uani 1 1 d . . . . .
C19A C 0.0261(3) 0.5840(3) 0.3219(2) 0.0200(12) Uani 1 1 d . . . . .
C20A C -0.0036(3) 0.4787(3) 0.2773(3) 0.0293(15) Uani 1 1 d . . . . .
H20A H -0.0305 0.4418 0.2733 0.035 Uiso 1 1 calc R U . . .
C21A C 0.0443(3) 0.4816(3) 0.2469(3) 0.0266(14) Uani 1 1 d . . . . .
H21A H 0.0506 0.4471 0.2214 0.032 Uiso 1 1 calc R U . . .
C22A C 0.0772(3) 0.5864(3) 0.2909(2) 0.0193(12) Uani 1 1 d . . . . .
C23A C 0.0859(3) 0.5358(3) 0.2526(2) 0.0218(13) Uani 1 1 d . . . . .
C24A C 0.1350(3) 0.5418(3) 0.2211(3) 0.0249(14) Uani 1 1 d . . . . .
H24A H 0.1425 0.5089 0.1947 0.030 Uiso 1 1 calc R U . . .
C25A C 0.1729(3) 0.5963(3) 0.2287(2) 0.0216(13) Uani 1 1 d . . . . .
H25A H 0.2063 0.6013 0.2070 0.026 Uiso 1 1 calc R U . . .
C26A C 0.1621(3) 0.6439(3) 0.2685(2) 0.0187(12) Uani 1 1 d . . . . .
C27A C -0.0433(3) 0.6999(3) 0.4160(2) 0.0223(13) Uani 1 1 d . . . . .
C28A C -0.0787(3) 0.7516(3) 0.3938(2) 0.0264(14) Uani 1 1 d . . . . .
C29A C -0.0877(3) 0.8110(3) 0.4220(3) 0.0260(13) Uani 1 1 d . . . . .
H29A H -0.1123 0.8457 0.4079 0.031 Uiso 1 1 calc R U . . .
C30A C -0.0616(3) 0.8211(3) 0.4705(3) 0.0313(16) Uani 1 1 d . . . . .
C31A C -0.0290(3) 0.7684(3) 0.4932(3) 0.0298(15) Uani 1 1 d . . . . .
H31A H -0.0133 0.7745 0.5272 0.036 Uiso 1 1 calc R U . . .
C32A C -0.0188(3) 0.7068(3) 0.4669(2) 0.0235(13) Uani 1 1 d . . . . .
C33A C -0.1094(3) 0.7434(3) 0.3408(3) 0.0272(14) Uani 1 1 d . . . . .
H33A H -0.0956 0.6996 0.3248 0.033 Uiso 1 1 calc R U . . .
C34A C -0.0950(4) 0.8016(4) 0.3033(3) 0.046(2) Uani 1 1 d . . . . .
H34A H -0.0532 0.8005 0.2950 0.069 Uiso 1 1 calc R U . . .
H34B H -0.1048 0.8455 0.3196 0.069 Uiso 1 1 calc R U . . .
H34C H -0.1178 0.7960 0.2711 0.069 Uiso 1 1 calc R U . . .
C35A C -0.1746(4) 0.7389(4) 0.3471(3) 0.0372(17) Uani 1 1 d . . . . .
H35A H -0.1928 0.7299 0.3131 0.056 Uiso 1 1 calc R U . . .
H35B H -0.1895 0.7823 0.3611 0.056 Uiso 1 1 calc R U . . .
H35C H -0.1841 0.7016 0.3712 0.056 Uiso 1 1 calc R U . . .
C36A C -0.0702(4) 0.8885(4) 0.4996(3) 0.0410(19) Uani 1 1 d . . . . .
H36A H -0.0455 0.8878 0.5319 0.049 Uiso 1 1 calc R U . . .
C37A C -0.0504(5) 0.9495(4) 0.4651(4) 0.061(3) Uani 1 1 d . . . . .
H37A H -0.0729 0.9494 0.4325 0.091 Uiso 1 1 calc R U . . .
H37B H -0.0086 0.9449 0.4573 0.091 Uiso 1 1 calc R U . . .
H37C H -0.0572 0.9925 0.4837 0.091 Uiso 1 1 calc R U . . .
C38A C -0.1341(5) 0.8979(4) 0.5154(4) 0.057(3) Uani 1 1 d . . . . .
H38A H -0.1587 0.9001 0.4841 0.085 Uiso 1 1 calc R U . . .
H38B H -0.1382 0.9405 0.5353 0.085 Uiso 1 1 calc R U . . .
H38C H -0.1464 0.8591 0.5371 0.085 Uiso 1 1 calc R U . . .
C39A C 0.0125(3) 0.6477(3) 0.4932(3) 0.0264(14) Uani 1 1 d . . . . .
H39A H 0.0341 0.6218 0.4657 0.032 Uiso 1 1 calc R U . . .
C40A C -0.0322(4) 0.5986(4) 0.5178(3) 0.0415(19) Uani 1 1 d . . . . .
H40A H -0.0542 0.6228 0.5449 0.062 Uiso 1 1 calc R U . . .
H40B H -0.0116 0.5596 0.5333 0.062 Uiso 1 1 calc R U . . .
H40C H -0.0592 0.5822 0.4908 0.062 Uiso 1 1 calc R U . . .
C41A C 0.0573(3) 0.6707(4) 0.5344(3) 0.0316(15) Uani 1 1 d . . . . .
H41A H 0.0802 0.6311 0.5460 0.047 Uiso 1 1 calc R U . . .
H41B H 0.0367 0.6906 0.5643 0.047 Uiso 1 1 calc R U . . .
H41C H 0.0835 0.7050 0.5193 0.047 Uiso 1 1 calc R U . . .
C42A C 0.2025(3) 0.7032(3) 0.2774(2) 0.0179(12) Uani 1 1 d . . . . .
C43A C 0.1919(3) 0.7653(3) 0.2510(2) 0.0232(13) Uani 1 1 d . . . . .
C44A C 0.2282(3) 0.8206(3) 0.2610(2) 0.0219(13) Uani 1 1 d . . . . .
H44A H 0.2219 0.8623 0.2427 0.026 Uiso 1 1 calc R U . . .
C45A C 0.2737(3) 0.8166(3) 0.2972(3) 0.0223(13) Uani 1 1 d . . . . .
C46A C 0.2855(3) 0.7541(3) 0.3216(2) 0.0226(13) Uani 1 1 d . . . . .
H46A H 0.3177 0.7505 0.3449 0.027 Uiso 1 1 calc R U . . .
C47A C 0.2501(3) 0.6966(3) 0.3120(2) 0.0198(12) Uani 1 1 d . . . . .
C48A C 0.1435(3) 0.7706(3) 0.2089(3) 0.0252(14) Uani 1 1 d . . . . .
H48A H 0.1135 0.7347 0.2166 0.030 Uiso 1 1 calc R U . . .
C49A C 0.1126(4) 0.8397(3) 0.2080(3) 0.0324(16) Uani 1 1 d . . . . .
H49A H 0.1394 0.8748 0.1948 0.049 Uiso 1 1 calc R U . . .
H49B H 0.1003 0.8518 0.2435 0.049 Uiso 1 1 calc R U . . .
H49C H 0.0781 0.8371 0.1853 0.049 Uiso 1 1 calc R U . . .
C50A C 0.1676(4) 0.7562(4) 0.1547(3) 0.0347(17) Uani 1 1 d . . . . .
H50A H 0.1356 0.7571 0.1292 0.052 Uiso 1 1 calc R U . . .
H50B H 0.1863 0.7110 0.1544 0.052 Uiso 1 1 calc R U . . .
H50C H 0.1966 0.7913 0.1457 0.052 Uiso 1 1 calc R U . . .
C51A C 0.3129(3) 0.8782(3) 0.3091(3) 0.0296(15) Uani 1 1 d . . . . .
H51A H 0.3406 0.8648 0.3376 0.036 Uiso 1 1 calc R U . . .
C52A C 0.3479(4) 0.8978(4) 0.2626(3) 0.043(2) Uani 1 1 d . . . . .
H52A H 0.3215 0.9124 0.2345 0.064 Uiso 1 1 calc R U . . .
H52B H 0.3709 0.8583 0.2509 0.064 Uiso 1 1 calc R U . . .
H52C H 0.3743 0.9355 0.2717 0.064 Uiso 1 1 calc R U . . .
C53A C 0.2765(4) 0.9380(4) 0.3284(4) 0.048(2) Uani 1 1 d . . . . .
H53A H 0.3024 0.9761 0.3377 0.072 Uiso 1 1 calc R U . . .
H53B H 0.2541 0.9239 0.3591 0.072 Uiso 1 1 calc R U . . .
H53C H 0.2496 0.9526 0.3007 0.072 Uiso 1 1 calc R U . . .
C54A C 0.2658(3) 0.6279(3) 0.3379(3) 0.0233(13) Uani 1 1 d . . . . .
H54A H 0.2281 0.6040 0.3457 0.028 Uiso 1 1 calc R U . . .
C55A C 0.3001(3) 0.5816(3) 0.3011(3) 0.0318(16) Uani 1 1 d . . . . .
H55A H 0.2794 0.5784 0.2676 0.048 Uiso 1 1 calc R U . . .
H55B H 0.3036 0.5358 0.3165 0.048 Uiso 1 1 calc R U . . .
H55C H 0.3392 0.6009 0.2955 0.048 Uiso 1 1 calc R U . . .
C56A C 0.2990(4) 0.6346(4) 0.3893(3) 0.0336(16) Uani 1 1 d . . . . .
H56A H 0.3396 0.6479 0.3823 0.050 Uiso 1 1 calc R U . . .
H56B H 0.2984 0.5906 0.4077 0.050 Uiso 1 1 calc R U . . .
H56C H 0.2803 0.6697 0.4109 0.050 Uiso 1 1 calc R U . . .
C57A C 0.0595(4) 0.6246(4) 0.1128(4) 0.049(2) Uani 1 1 d . . . . .
H57A H 0.0358 0.5822 0.1131 0.058 Uiso 1 1 calc R U . . .
H57B H 0.0855 0.6244 0.1437 0.058 Uiso 1 1 calc R U . . .
C58A C 0.0954(4) 0.6278(4) 0.0638(4) 0.048(2) Uani 1 1 d . . . . .
H58A H 0.0693 0.6273 0.0334 0.073 Uiso 1 1 calc R U . . .
H58B H 0.1216 0.5881 0.0624 0.073 Uiso 1 1 calc R U . . .
H58C H 0.1186 0.6700 0.0637 0.073 Uiso 1 1 calc R U . . .
C59A C -0.0133(5) 0.6853(6) 0.1587(4) 0.058(3) Uani 1 1 d . . . . .
H59A H 0.0111 0.6865 0.1906 0.069 Uiso 1 1 calc R U . . .
H59B H -0.0387 0.6442 0.1601 0.069 Uiso 1 1 calc R U . . .
C60A C -0.0504(5) 0.7497(6) 0.1549(4) 0.071(3) Uani 1 1 d . . . . .
H60A H -0.0248 0.7899 0.1529 0.106 Uiso 1 1 calc R U . . .
H60B H -0.0753 0.7533 0.1859 0.106 Uiso 1 1 calc R U . . .
H60C H -0.0750 0.7474 0.1236 0.106 Uiso 1 1 calc R U . . .
C1B C 0.4419(5) 0.1383(4) 0.3455(3) 0.050(2) Uani 1 1 d . . . . .
H1BA H 0.4346 0.0965 0.3253 0.075 Uiso 1 1 calc R U . . .
H1BB H 0.4798 0.1347 0.3632 0.075 Uiso 1 1 calc R U . . .
H1BC H 0.4422 0.1779 0.3219 0.075 Uiso 1 1 calc R U . . .
P1B P 0.25369(11) 0.49882(9) 0.10520(5) 0.0288(4) Uani 1 1 d . . . . .
F1B F 0.2537(3) 0.4996(3) 0.04268(12) 0.0438(10) Uani 1 1 d . . . . .
N1B N 0.3838(3) 0.2119(3) 0.3989(2) 0.0257(12) Uani 1 1 d . . . . .
Cu1B Cu 0.41270(4) 0.29914(3) 0.36758(3) 0.02244(16) Uani 1 1 d . . . . .
C2B C 0.3962(4) 0.1469(3) 0.3838(3) 0.0320(17) Uani 1 1 d . . . . .
F2B F 0.2671(3) 0.4189(2) 0.10543(19) 0.0500(13) Uani 1 1 d . . . . .
N2B N 0.3635(3) 0.3425(3) 0.4286(2) 0.0245(12) Uani 1 1 d . . . . .
C3B C 0.3671(4) 0.0915(4) 0.4070(3) 0.047(2) Uani 1 1 d . . . . .
H3B H 0.3751 0.0463 0.3954 0.057 Uiso 1 1 calc R U . . .
F3B F 0.2539(2) 0.4978(2) 0.16791(11) 0.0337(9) Uani 1 1 d . . . . .
N3B N 0.3911(2) 0.3487(2) 0.29875(19) 0.0182(10) Uani 1 1 d . . . . .
C4B C 0.3283(5) 0.1012(4) 0.4451(4) 0.051(3) Uani 1 1 d . . . . .
H4B H 0.3092 0.0632 0.4608 0.062 Uiso 1 1 calc R U . . .
F4B F 0.2412(3) 0.5791(2) 0.10581(19) 0.0587(16) Uani 1 1 d . . . . .
N4B N 0.4916(3) 0.3476(2) 0.3564(2) 0.0224(11) Uani 1 1 d . . . . .
F5B F 0.3223(2) 0.5140(3) 0.10665(19) 0.0510(13) Uani 1 1 d . . . . .
C5B C 0.3160(4) 0.1679(4) 0.4619(3) 0.042(2) Uani 1 1 d . . . . .
F6B F 0.1851(2) 0.4838(3) 0.1043(2) 0.0575(14) Uani 1 1 d . . . . .
C6B C 0.3446(3) 0.2223(4) 0.4373(3) 0.0280(15) Uani 1 1 d . . . . .
C7B C 0.2773(4) 0.1829(6) 0.5038(4) 0.057(3) Uani 1 1 d . . . . .
H7B H 0.2565 0.1467 0.5202 0.069 Uiso 1 1 calc R U . . .
C8B C 0.2699(4) 0.2468(6) 0.5204(3) 0.056(3) Uani 1 1 d . . . . .
H8B H 0.2446 0.2550 0.5491 0.067 Uiso 1 1 calc R U . . .
C9B C 0.3354(3) 0.2917(4) 0.4546(3) 0.0318(16) Uani 1 1 d . . . . .
C10B C 0.2987(4) 0.3034(5) 0.4964(3) 0.0412(19) Uani 1 1 d . . . . .
C11B C 0.2933(3) 0.3718(5) 0.5133(3) 0.046(2) Uani 1 1 d . . . . .
H11B H 0.2700 0.3824 0.5428 0.055 Uiso 1 1 calc R U . . .
C12B C 0.3217(4) 0.4233(5) 0.4870(3) 0.045(2) Uani 1 1 d . . . . .
H12B H 0.3172 0.4695 0.4977 0.054 Uiso 1 1 calc R U . . .
C13B C 0.3569(4) 0.4074(4) 0.4446(3) 0.0326(16) Uani 1 1 d . . . . .
C14B C 0.3877(4) 0.4615(3) 0.4154(3) 0.0358(17) Uani 1 1 d . . . . .
H14D H 0.4298 0.4524 0.4160 0.054 Uiso 1 1 calc R U . . .
H14E H 0.3799 0.5060 0.4317 0.054 Uiso 1 1 calc R U . . .
H14F H 0.3737 0.4620 0.3793 0.054 Uiso 1 1 calc R U . . .
C15B C 0.3438(3) 0.3458(3) 0.2681(2) 0.0206(13) Uani 1 1 d . . . . .
C16B C 0.3319(3) 0.3958(3) 0.2296(3) 0.0236(13) Uani 1 1 d . . . . .
H16B H 0.2982 0.3916 0.2080 0.028 Uiso 1 1 calc R U . . .
C17B C 0.3690(3) 0.4499(3) 0.2234(2) 0.0259(14) Uani 1 1 d . . . . .
H17B H 0.3603 0.4849 0.1988 0.031 Uiso 1 1 calc R U . . .
C18B C 0.4204(3) 0.4534(3) 0.2539(3) 0.0274(15) Uani 1 1 d . . . . .
C19B C 0.4295(3) 0.4007(3) 0.2911(2) 0.0208(13) Uani 1 1 d . . . . .
C20B C 0.4635(3) 0.5059(3) 0.2490(3) 0.0272(14) Uani 1 1 d . . . . .
H20B H 0.4573 0.5418 0.2246 0.033 Uiso 1 1 calc R U . . .
C21B C 0.5125(3) 0.5058(3) 0.2778(3) 0.0290(15) Uani 1 1 d . . . . .
H21B H 0.5403 0.5415 0.2731 0.035 Uiso 1 1 calc R U . . .
C22B C 0.4836(3) 0.4008(3) 0.3220(2) 0.0191(12) Uani 1 1 d . . . . .
C23B C 0.5243(3) 0.4530(3) 0.3157(3) 0.0235(13) Uani 1 1 d . . . . .
C24B C 0.5758(3) 0.4503(3) 0.3457(3) 0.0286(15) Uani 1 1 d . . . . .
H24B H 0.6042 0.4856 0.3431 0.034 Uiso 1 1 calc R U . . .
C25B C 0.5848(3) 0.3961(3) 0.3789(2) 0.0242(13) Uani 1 1 d . . . . .
H25B H 0.6198 0.3934 0.3989 0.029 Uiso 1 1 calc R U . . .
C26B C 0.5420(3) 0.3448(3) 0.3830(2) 0.0220(13) Uani 1 1 d . . . . .
C27B C 0.3038(3) 0.2854(3) 0.2740(2) 0.0202(12) Uani 1 1 d . . . . .
C28B C 0.2565(3) 0.2885(3) 0.3081(3) 0.0238(13) Uani 1 1 d . . . . .
C29B C 0.2236(3) 0.2292(3) 0.3144(2) 0.0258(14) Uani 1 1 d . . . . .
H29B H 0.1915 0.2301 0.3379 0.031 Uiso 1 1 calc R U . . .
C30B C 0.2357(3) 0.1684(3) 0.2878(2) 0.0244(13) Uani 1 1 d . . . . .
C31B C 0.2810(3) 0.1682(3) 0.2526(2) 0.0268(15) Uani 1 1 d . . . . .
H31B H 0.2888 0.1278 0.2331 0.032 Uiso 1 1 calc R U . . .
C32B C 0.3159(3) 0.2259(3) 0.2446(2) 0.0194(12) Uani 1 1 d . . . . .
C33B C 0.2414(3) 0.3543(3) 0.3358(3) 0.0307(15) Uani 1 1 d . . . . .
H33B H 0.2789 0.3786 0.3441 0.037 Uiso 1 1 calc R U . . .
C34B C 0.2044(4) 0.4016(4) 0.3011(3) 0.0376(18) Uani 1 1 d . . . . .
H34D H 0.2273 0.4153 0.2705 0.056 Uiso 1 1 calc R U . . .
H34E H 0.1932 0.4425 0.3210 0.056 Uiso 1 1 calc R U . . .
H34F H 0.1691 0.3773 0.2897 0.056 Uiso 1 1 calc R U . . .
C35B C 0.2088(4) 0.3428(4) 0.3868(3) 0.0371(17) Uani 1 1 d . . . . .
H35D H 0.1677 0.3323 0.3792 0.056 Uiso 1 1 calc R U . . .
H35E H 0.2111 0.3843 0.4082 0.056 Uiso 1 1 calc R U . . .
H35F H 0.2266 0.3044 0.4057 0.056 Uiso 1 1 calc R U . . .
C36B C 0.1989(3) 0.1043(3) 0.2947(3) 0.0299(15) Uani 1 1 d . . . . .
H36B H 0.2228 0.0649 0.2818 0.036 Uiso 1 1 calc R U . . .
C37B C 0.1433(4) 0.1076(4) 0.2600(3) 0.0330(16) Uani 1 1 d . . . . .
H37D H 0.1547 0.1121 0.2234 0.050 Uiso 1 1 calc R U . . .
H37E H 0.1196 0.1473 0.2702 0.050 Uiso 1 1 calc R U . . .
H37F H 0.1203 0.0657 0.2646 0.050 Uiso 1 1 calc R U . . .
C38B C 0.1842(4) 0.0895(4) 0.3508(3) 0.044(2) Uani 1 1 d . . . . .
H38D H 0.1632 0.0458 0.3530 0.066 Uiso 1 1 calc R U . . .
H38E H 0.1594 0.1263 0.3645 0.066 Uiso 1 1 calc R U . . .
H38F H 0.2203 0.0869 0.3713 0.066 Uiso 1 1 calc R U . . .
C39B C 0.3619(3) 0.2253(3) 0.2029(3) 0.0258(14) Uani 1 1 d . . . . .
H39B H 0.3896 0.2638 0.2101 0.031 Uiso 1 1 calc R U . . .
C40B C 0.3334(4) 0.2383(4) 0.1496(3) 0.0407(19) Uani 1 1 d . . . . .
H40D H 0.3635 0.2379 0.1224 0.061 Uiso 1 1 calc R U . . .
H40E H 0.3138 0.2830 0.1499 0.061 Uiso 1 1 calc R U . . .
H40F H 0.3046 0.2023 0.1424 0.061 Uiso 1 1 calc R U . . .
C41B C 0.3972(4) 0.1592(3) 0.2010(3) 0.0383(18) Uani 1 1 d . . . . .
H41D H 0.3710 0.1206 0.1935 0.057 Uiso 1 1 calc R U . . .
H41E H 0.4165 0.1518 0.2347 0.057 Uiso 1 1 calc R U . . .
H41F H 0.4268 0.1625 0.1735 0.057 Uiso 1 1 calc R U . . .
C42B C 0.5556(3) 0.2828(3) 0.4153(3) 0.0223(13) Uani 1 1 d . . . . .
C43B C 0.5888(3) 0.2304(3) 0.3931(3) 0.0275(14) Uani 1 1 d . . . . .
C44B C 0.6054(3) 0.1744(3) 0.4236(3) 0.0316(16) Uani 1 1 d . . . . .
H44B H 0.6296 0.1397 0.4091 0.038 Uiso 1 1 calc R U . . .
C45B C 0.5873(4) 0.1688(3) 0.4748(3) 0.0396(19) Uani 1 1 d . . . . .
C46B C 0.5542(4) 0.2199(4) 0.4959(3) 0.0367(18) Uani 1 1 d . . . . .
H46B H 0.5422 0.2163 0.5313 0.044 Uiso 1 1 calc R U . . .
C47B C 0.5374(3) 0.2774(3) 0.4670(3) 0.0303(15) Uani 1 1 d . . . . .
C48B C 0.6113(4) 0.2346(3) 0.3372(3) 0.0341(17) Uani 1 1 d . . . . .
H48B H 0.5923 0.2749 0.3199 0.041 Uiso 1 1 calc R U . . .
C49B C 0.5971(5) 0.1704(4) 0.3049(3) 0.047(2) Uani 1 1 d . . . . .
H49D H 0.6141 0.1750 0.2700 0.071 Uiso 1 1 calc R U . . .
H49E H 0.5546 0.1652 0.3019 0.071 Uiso 1 1 calc R U . . .
H49F H 0.6137 0.1300 0.3222 0.071 Uiso 1 1 calc R U . . .
C50B C 0.6775(4) 0.2463(4) 0.3376(3) 0.045(2) Uani 1 1 d . . . . .
H50D H 0.6970 0.2061 0.3525 0.068 Uiso 1 1 calc R U . . .
H50E H 0.6866 0.2868 0.3587 0.068 Uiso 1 1 calc R U . . .
H50F H 0.6912 0.2535 0.3018 0.068 Uiso 1 1 calc R U . . .
C51B C 0.6069(5) 0.1045(4) 0.5046(3) 0.050(2) Uani 1 1 d . . . . .
H51B H 0.6421 0.0874 0.4856 0.060 Uiso 1 1 calc R U . . .
C52B C 0.5620(4) 0.0498(4) 0.4985(3) 0.0437(19) Uani 1 1 d . . . . .
H52D H 0.5567 0.0395 0.4614 0.066 Uiso 1 1 calc R U . . .
H52E H 0.5248 0.0654 0.5132 0.066 Uiso 1 1 calc R U . . .
H52F H 0.5750 0.0084 0.5169 0.066 Uiso 1 1 calc R U . . .
C53B C 0.6270(5) 0.1183(4) 0.5579(3) 0.060(3) Uani 1 1 d . . . . .
H53D H 0.6577 0.1534 0.5571 0.090 Uiso 1 1 calc R U . . .
H53E H 0.6427 0.0762 0.5733 0.090 Uiso 1 1 calc R U . . .
H53F H 0.5942 0.1348 0.5789 0.090 Uiso 1 1 calc R U . . .
C54B C 0.5042(4) 0.3363(4) 0.4917(3) 0.0339(17) Uani 1 1 d . . . . .
H54B H 0.4821 0.3602 0.4633 0.041 Uiso 1 1 calc R U . . .
C55B C 0.5459(4) 0.3886(4) 0.5165(4) 0.048(2) Uani 1 1 d . . . . .
H55D H 0.5724 0.4066 0.4898 0.071 Uiso 1 1 calc R U . . .
H55E H 0.5688 0.3663 0.5441 0.071 Uiso 1 1 calc R U . . .
H55F H 0.5231 0.4263 0.5315 0.071 Uiso 1 1 calc R U . . .
C56B C 0.4597(4) 0.3123(4) 0.5323(3) 0.0405(18) Uani 1 1 d . . . . .
H56D H 0.4355 0.3512 0.5431 0.061 Uiso 1 1 calc R U . . .
H56E H 0.4804 0.2937 0.5627 0.061 Uiso 1 1 calc R U . . .
H56F H 0.4348 0.2766 0.5171 0.061 Uiso 1 1 calc R U . . .
C57B C 0.5139(4) 0.3261(6) 0.1681(4) 0.057(3) Uani 1 1 d . . . . .
H57C H 0.4872 0.3334 0.1980 0.068 Uiso 1 1 calc R U . . .
H57D H 0.5418 0.3649 0.1667 0.068 Uiso 1 1 calc R U . . .
C58B C 0.5461(5) 0.2606(6) 0.1746(4) 0.070(3) Uani 1 1 d . . . . .
H58D H 0.5702 0.2521 0.1437 0.105 Uiso 1 1 calc R U . . .
H58E H 0.5181 0.2230 0.1789 0.105 Uiso 1 1 calc R U . . .
H58F H 0.5713 0.2633 0.2056 0.105 Uiso 1 1 calc R U . . .
C59B C 0.4482(4) 0.3827(5) 0.1112(3) 0.047(2) Uani 1 1 d . . . . .
H59C H 0.4747 0.4225 0.1079 0.056 Uiso 1 1 calc R U . . .
H59D H 0.4214 0.3914 0.1408 0.056 Uiso 1 1 calc R U . . .
C60B C 0.4133(4) 0.3745(4) 0.0620(4) 0.047(2) Uani 1 1 d . . . . .
H60D H 0.3925 0.4173 0.0543 0.070 Uiso 1 1 calc R U . . .
H60E H 0.3849 0.3373 0.0663 0.070 Uiso 1 1 calc R U . . .
H60F H 0.4397 0.3636 0.0330 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.
;

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
O1 C57B 1.413(10) . ?
O1 C59B 1.424(10) . ?
N1A C2A 1.332(8) . ?
N1A C6A 1.384(8) . ?
N1A Cu1A 2.126(6) . ?
C1A C2A 1.511(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
O1A C59A 1.404(11) . ?
O1A C57A 1.425(10) . ?
P1A F3A 1.579(4) . ?
P1A F1A 1.582(4) . ?
P1A F6A 1.595(5) . ?
P1A F4A 1.595(4) . ?
P1A F2A 1.599(4) . ?
P1A F5A 1.618(5) . ?
Cu1A N2A 2.005(5) . ?
Cu1A N4A 2.051(5) . ?
Cu1A N3A 2.073(5) . ?
C2A C3A 1.411(10) . ?
N2A C13A 1.340(8) . ?
N2A C9A 1.368(9) . ?
C3A C4A 1.360(12) . ?
C3A H3A 0.9500 . ?
N3A C15A 1.324(8) . ?
N3A C19A 1.376(7) . ?
C4A C5A 1.407(12) . ?
C4A H4A 0.9500 . ?
N4A C26A 1.334(8) . ?
N4A C22A 1.372(8) . ?
C5A C6A 1.421(9) . ?
C5A C7A 1.450(11) . ?
C6A C9A 1.436(10) . ?
C7A C8A 1.336(13) . ?
C7A H7A 0.9500 . ?
C8A C10A 1.432(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.421(10) . ?
C10A C11A 1.403(12) . ?
C11A C12A 1.367(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.389(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.513(12) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.408(9) . ?
C15A C27A 1.494(8) . ?
C16A C17A 1.362(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.395(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.410(8) . ?
C18A C20A 1.432(9) . ?
C19A C22A 1.415(9) . ?
C20A C21A 1.348(10) . ?
C20A H20A 0.9500 . ?
C21A C23A 1.430(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.406(8) . ?
C23A C24A 1.388(10) . ?
C24A C25A 1.385(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.403(8) . ?
C25A H25A 0.9500 . ?
C26A C42A 1.496(8) . ?
C27A C28A 1.412(9) . ?
C27A C32A 1.423(9) . ?
C28A C29A 1.383(8) . ?
C28A C33A 1.535(9) . ?
C29A C30A 1.392(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.396(9) . ?
C30A C36A 1.524(9) . ?
C31A C32A 1.399(8) . ?
C31A H31A 0.9500 . ?
C32A C39A 1.514(9) . ?
C33A C35A 1.503(11) . ?
C33A C34A 1.524(10) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C38A 1.529(13) . ?
C36A C37A 1.550(13) . ?
C36A H36A 1.0000 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.536(10) . ?
C39A C41A 1.536(9) . ?
C39A H39A 1.0000 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C47A 1.407(8) . ?
C42A C43A 1.410(8) . ?
C43A C44A 1.386(9) . ?
C43A C48A 1.545(9) . ?
C44A C45A 1.395(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(8) . ?
C45A C51A 1.529(8) . ?
C46A C47A 1.405(8) . ?
C46A H46A 0.9500 . ?
C47A C54A 1.539(8) . ?
C48A C50A 1.520(10) . ?
C48A C49A 1.524(9) . ?
C48A H48A 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A C52A 1.489(11) . ?
C51A C53A 1.516(10) . ?
C51A H51A 1.0000 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C56A 1.523(9) . ?
C54A C55A 1.523(9) . ?
C54A H54A 1.0000 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A C58A 1.501(13) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A C60A 1.518(15) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C1B C2B 1.446(12) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
P1B F2B 1.590(4) . ?
P1B F4B 1.593(5) . ?
P1B F6B 1.595(6) . ?
P1B F5B 1.596(6) . ?
P1B F1B 1.602(3) . ?
P1B F3B 1.607(3) . ?
N1B C6B 1.348(9) . ?
N1B C2B 1.355(8) . ?
N1B Cu1B 1.997(5) . ?
Cu1B N4B 2.056(6) . ?
Cu1B N3B 2.070(5) . ?
Cu1B N2B 2.105(6) . ?
C2B C3B 1.403(10) . ?
N2B C13B 1.342(8) . ?
N2B C9B 1.358(9) . ?
C3B C4B 1.334(14) . ?
C3B H3B 0.9500 . ?
N3B C15B 1.334(8) . ?
N3B C19B 1.357(8) . ?
C4B C5B 1.399(13) . ?
C4B H4B 0.9500 . ?
N4B C26B 1.339(8) . ?
N4B C22B 1.375(7) . ?
C5B C6B 1.397(10) . ?
C5B C7B 1.424(14) . ?
C6B C9B 1.442(11) . ?
C7B C8B 1.328(16) . ?
C7B H7B 0.9500 . ?
C8B C10B 1.427(13) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.381(10) . ?
C10B C11B 1.408(13) . ?
C11B C12B 1.372(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.389(10) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.473(11) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.414(8) . ?
C15B C27B 1.501(9) . ?
C16B C17B 1.363(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.410(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.417(8) . ?
C18B C20B 1.427(9) . ?
C19B C22B 1.465(9) . ?
C20B C21B 1.340(10) . ?
C20B H20B 0.9500 . ?
C21B C23B 1.442(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.389(8) . ?
C23B C24B 1.406(9) . ?
C24B C25B 1.370(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.405(9) . ?
C25B H25B 0.9500 . ?
C26B C42B 1.498(8) . ?
C27B C28B 1.393(9) . ?
C27B C32B 1.412(8) . ?
C28B C29B 1.389(9) . ?
C28B C33B 1.508(9) . ?
C29B C30B 1.397(9) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.378(10) . ?
C30B C36B 1.518(9) . ?
C31B C32B 1.393(9) . ?
C31B H31B 0.9500 . ?
C32B C39B 1.502(9) . ?
C33B C35B 1.524(10) . ?
C33B C34B 1.533(10) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C38B 1.504(9) . ?
C36B C37B 1.549(10) . ?
C36B H36B 1.0000 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C41B 1.523(9) . ?
C39B C40B 1.533(11) . ?
C39B H39B 1.0000 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B C47B 1.393(10) . ?
C42B C43B 1.397(9) . ?
C43B C44B 1.397(9) . ?
C43B C48B 1.525(10) . ?
C44B C45B 1.380(11) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.365(12) . ?
C45B C51B 1.537(9) . ?
C46B C47B 1.397(9) . ?
C46B H46B 0.9500 . ?
C47B C54B 1.516(10) . ?
C48B C50B 1.530(12) . ?
C48B C49B 1.535(9) . ?
C48B H48B 1.0000 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B C53B 1.464(11) . ?
C51B C52B 1.488(11) . ?
C51B H51B 1.0000 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C56B 1.530(10) . ?
C54B C55B 1.533(10) . ?
C54B H54B 1.0000 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C58B 1.485(15) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B C60B 1.499(12) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57B O1 C59B 113.0(7) . . ?
C2A N1A C6A 117.7(6) . . ?
C2A N1A Cu1A 132.7(5) . . ?
C6A N1A Cu1A 109.6(4) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C59A O1A C57A 113.0(7) . . ?
F3A P1A F1A 179.4(3) . . ?
F3A P1A F6A 89.7(3) . . ?
F1A P1A F6A 90.4(3) . . ?
F3A P1A F4A 90.3(2) . . ?
F1A P1A F4A 89.1(3) . . ?
F6A P1A F4A 90.3(3) . . ?
F3A P1A F2A 90.1(3) . . ?
F1A P1A F2A 90.5(3) . . ?
F6A P1A F2A 90.1(3) . . ?
F4A P1A F2A 179.5(3) . . ?
F3A P1A F5A 89.8(3) . . ?
F1A P1A F5A 90.0(3) . . ?
F6A P1A F5A 179.4(3) . . ?
F4A P1A F5A 90.1(3) . . ?
F2A P1A F5A 89.6(3) . . ?
N2A Cu1A N4A 133.4(2) . . ?
N2A Cu1A N3A 136.6(2) . . ?
N4A Cu1A N3A 81.0(2) . . ?
N2A Cu1A N1A 81.7(2) . . ?
N4A Cu1A N1A 109.5(2) . . ?
N3A Cu1A N1A 114.7(2) . . ?
N1A C2A C3A 121.7(7) . . ?
N1A C2A C1A 116.0(6) . . ?
C3A C2A C1A 122.3(6) . . ?
C13A N2A C9A 117.7(6) . . ?
C13A N2A Cu1A 128.9(5) . . ?
C9A N2A Cu1A 113.5(4) . . ?
C4A C3A C2A 121.4(7) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C15A N3A C19A 118.3(5) . . ?
C15A N3A Cu1A 130.7(4) . . ?
C19A N3A Cu1A 109.7(4) . . ?
C3A C4A C5A 118.9(7) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C26A N4A C22A 117.6(5) . . ?
C26A N4A Cu1A 130.9(4) . . ?
C22A N4A Cu1A 110.7(4) . . ?
C4A C5A C6A 117.3(7) . . ?
C4A C5A C7A 123.8(7) . . ?
C6A C5A C7A 118.9(7) . . ?
N1A C6A C5A 122.9(7) . . ?
N1A C6A C9A 116.9(6) . . ?
C5A C6A C9A 120.1(6) . . ?
C8A C7A C5A 120.6(7) . . ?
C8A C7A H7A 119.7 . . ?
C5A C7A H7A 119.7 . . ?
C7A C8A C10A 121.9(7) . . ?
C7A C8A H8A 119.1 . . ?
C10A C8A H8A 119.1 . . ?
N2A C9A C10A 123.4(7) . . ?
N2A C9A C6A 117.9(6) . . ?
C10A C9A C6A 118.6(7) . . ?
C11A C10A C9A 116.6(8) . . ?
C11A C10A C8A 123.6(7) . . ?
C9A C10A C8A 119.7(8) . . ?
C12A C11A C10A 119.1(7) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 121.4(7) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
N2A C13A C12A 121.7(7) . . ?
N2A C13A C14A 116.4(6) . . ?
C12A C13A C14A 121.8(6) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A C16A 121.6(6) . . ?
N3A C15A C27A 117.1(5) . . ?
C16A C15A C27A 121.1(6) . . ?
C17A C16A C15A 121.0(6) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C16A C17A C18A 118.6(6) . . ?
C16A C17A H17A 120.7 . . ?
C18A C17A H17A 120.7 . . ?
C17A C18A C19A 118.2(6) . . ?
C17A C18A C20A 122.9(6) . . ?
C19A C18A C20A 118.9(6) . . ?
N3A C19A C18A 122.2(6) . . ?
N3A C19A C22A 117.3(5) . . ?
C18A C19A C22A 120.5(5) . . ?
C21A C20A C18A 120.8(6) . . ?
C21A C20A H20A 119.6 . . ?
C18A C20A H20A 119.6 . . ?
C20A C21A C23A 120.9(6) . . ?
C20A C21A H21A 119.5 . . ?
C23A C21A H21A 119.5 . . ?
N4A C22A C23A 123.4(6) . . ?
N4A C22A C19A 117.4(5) . . ?
C23A C22A C19A 119.2(5) . . ?
C24A C23A C22A 117.5(6) . . ?
C24A C23A C21A 122.8(6) . . ?
C22A C23A C21A 119.7(6) . . ?
C25A C24A C23A 119.3(6) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.0(6) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
N4A C26A C25A 122.1(6) . . ?
N4A C26A C42A 117.0(5) . . ?
C25A C26A C42A 120.9(6) . . ?
C28A C27A C32A 121.6(6) . . ?
C28A C27A C15A 118.3(6) . . ?
C32A C27A C15A 120.1(6) . . ?
C29A C28A C27A 118.4(6) . . ?
C29A C28A C33A 118.7(6) . . ?
C27A C28A C33A 122.8(6) . . ?
C28A C29A C30A 121.4(6) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C29A C30A C31A 119.6(6) . . ?
C29A C30A C36A 120.2(6) . . ?
C31A C30A C36A 120.2(6) . . ?
C30A C31A C32A 121.5(6) . . ?
C30A C31A H31A 119.2 . . ?
C32A C31A H31A 119.2 . . ?
C31A C32A C27A 117.3(6) . . ?
C31A C32A C39A 121.2(6) . . ?
C27A C32A C39A 121.3(6) . . ?
C35A C33A C34A 109.1(6) . . ?
C35A C33A C28A 111.3(6) . . ?
C34A C33A C28A 112.5(6) . . ?
C35A C33A H33A 108.0 . . ?
C34A C33A H33A 108.0 . . ?
C28A C33A H33A 108.0 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C30A C36A C38A 111.0(7) . . ?
C30A C36A C37A 110.2(7) . . ?
C38A C36A C37A 109.9(7) . . ?
C30A C36A H36A 108.6 . . ?
C38A C36A H36A 108.6 . . ?
C37A C36A H36A 108.6 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C38A H38A 109.5 . . ?
C36A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C32A C39A C40A 110.1(6) . . ?
C32A C39A C41A 113.4(5) . . ?
C40A C39A C41A 110.0(6) . . ?
C32A C39A H39A 107.7 . . ?
C40A C39A H39A 107.7 . . ?
C41A C39A H39A 107.7 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C47A C42A C43A 120.9(6) . . ?
C47A C42A C26A 120.1(5) . . ?
C43A C42A C26A 119.1(5) . . ?
C44A C43A C42A 118.7(6) . . ?
C44A C43A C48A 120.2(5) . . ?
C42A C43A C48A 121.0(6) . . ?
C43A C44A C45A 121.6(6) . . ?
C43A C44A H44A 119.2 . . ?
C45A C44A H44A 119.2 . . ?
C44A C45A C46A 119.3(6) . . ?
C44A C45A C51A 121.6(5) . . ?
C46A C45A C51A 119.0(6) . . ?
C45A C46A C47A 120.6(6) . . ?
C45A C46A H46A 119.7 . . ?
C47A C46A H46A 119.7 . . ?
C46A C47A C42A 118.8(5) . . ?
C46A C47A C54A 119.2(5) . . ?
C42A C47A C54A 122.0(5) . . ?
C50A C48A C49A 108.7(6) . . ?
C50A C48A C43A 111.4(6) . . ?
C49A C48A C43A 113.6(6) . . ?
C50A C48A H48A 107.7 . . ?
C49A C48A H48A 107.7 . . ?
C43A C48A H48A 107.7 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48A C50A H50A 109.5 . . ?
C48A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C52A C51A C53A 111.0(6) . . ?
C52A C51A C45A 111.0(6) . . ?
C53A C51A C45A 110.4(6) . . ?
C52A C51A H51A 108.1 . . ?
C53A C51A H51A 108.1 . . ?
C45A C51A H51A 108.1 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C56A C54A C55A 109.4(6) . . ?
C56A C54A C47A 114.3(5) . . ?
C55A C54A C47A 111.7(5) . . ?
C56A C54A H54A 107.0 . . ?
C55A C54A H54A 107.0 . . ?
C47A C54A H54A 107.0 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54A C56A H56A 109.5 . . ?
C54A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C54A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O1A C57A C58A 108.4(6) . . ?
O1A C57A H57A 110.0 . . ?
C58A C57A H57A 110.0 . . ?
O1A C57A H57B 110.0 . . ?
C58A C57A H57B 110.0 . . ?
H57A C57A H57B 108.4 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
O1A C59A C60A 107.3(8) . . ?
O1A C59A H59A 110.3 . . ?
C60A C59A H59A 110.3 . . ?
O1A C59A H59B 110.3 . . ?
C60A C59A H59B 110.3 . . ?
H59A C59A H59B 108.5 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
F2B P1B F4B 178.9(4) . . ?
F2B P1B F6B 90.5(3) . . ?
F4B P1B F6B 90.3(3) . . ?
F2B P1B F5B 89.6(3) . . ?
F4B P1B F5B 89.6(3) . . ?
F6B P1B F5B 179.5(3) . . ?
F2B P1B F1B 90.7(3) . . ?
F4B P1B F1B 90.1(3) . . ?
F6B P1B F1B 89.4(3) . . ?
F5B P1B F1B 91.1(3) . . ?
F2B P1B F3B 89.1(2) . . ?
F4B P1B F3B 90.1(2) . . ?
F6B P1B F3B 90.7(3) . . ?
F5B P1B F3B 88.8(3) . . ?
F1B P1B F3B 179.8(4) . . ?
C6B N1B C2B 119.3(6) . . ?
C6B N1B Cu1B 112.7(4) . . ?
C2B N1B Cu1B 127.8(5) . . ?
N1B Cu1B N4B 137.7(2) . . ?
N1B Cu1B N3B 131.5(2) . . ?
N4B Cu1B N3B 82.7(2) . . ?
N1B Cu1B N2B 82.3(2) . . ?
N4B Cu1B N2B 112.9(2) . . ?
N3B Cu1B N2B 108.6(2) . . ?
N1B C2B C3B 120.0(8) . . ?
N1B C2B C1B 117.0(6) . . ?
C3B C2B C1B 122.9(7) . . ?
C13B N2B C9B 119.0(6) . . ?
C13B N2B Cu1B 131.9(5) . . ?
C9B N2B Cu1B 109.1(4) . . ?
C4B C3B C2B 121.2(8) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C15B N3B C19B 118.0(5) . . ?
C15B N3B Cu1B 132.2(4) . . ?
C19B N3B Cu1B 108.7(4) . . ?
C3B C4B C5B 119.4(8) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C26B N4B C22B 118.0(5) . . ?
C26B N4B Cu1B 131.7(4) . . ?
C22B N4B Cu1B 108.8(4) . . ?
C6B C5B C4B 118.3(8) . . ?
C6B C5B C7B 118.4(9) . . ?
C4B C5B C7B 123.3(8) . . ?
N1B C6B C5B 121.8(7) . . ?
N1B C6B C9B 117.6(6) . . ?
C5B C6B C9B 120.4(7) . . ?
C8B C7B C5B 121.0(9) . . ?
C8B C7B H7B 119.5 . . ?
C5B C7B H7B 119.5 . . ?
C7B C8B C10B 122.0(9) . . ?
C7B C8B H8B 119.0 . . ?
C10B C8B H8B 119.0 . . ?
N2B C9B C10B 123.4(7) . . ?
N2B C9B C6B 117.7(6) . . ?
C10B C9B C6B 118.9(7) . . ?
C9B C10B C11B 116.6(8) . . ?
C9B C10B C8B 119.2(9) . . ?
C11B C10B C8B 124.2(8) . . ?
C12B C11B C10B 120.1(7) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 119.8(8) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B H12B 120.1 . . ?
N2B C13B C12B 121.0(8) . . ?
N2B C13B C14B 117.9(6) . . ?
C12B C13B C14B 121.1(7) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B C16B 122.4(6) . . ?
N3B C15B C27B 117.8(5) . . ?
C16B C15B C27B 119.7(6) . . ?
C17B C16B C15B 119.7(6) . . ?
C17B C16B H16B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C16B C17B C18B 119.4(6) . . ?
C16B C17B H17B 120.3 . . ?
C18B C17B H17B 120.3 . . ?
C17B C18B C19B 117.3(6) . . ?
C17B C18B C20B 124.1(6) . . ?
C19B C18B C20B 118.7(6) . . ?
N3B C19B C18B 123.1(6) . . ?
N3B C19B C22B 117.9(5) . . ?
C18B C19B C22B 119.0(6) . . ?
C21B C20B C18B 121.8(6) . . ?
C21B C20B H20B 119.1 . . ?
C18B C20B H20B 119.1 . . ?
C20B C21B C23B 121.7(6) . . ?
C20B C21B H21B 119.1 . . ?
C23B C21B H21B 119.1 . . ?
N4B C22B C23B 122.7(6) . . ?
N4B C22B C19B 117.1(5) . . ?
C23B C22B C19B 120.2(5) . . ?
C22B C23B C24B 118.0(6) . . ?
C22B C23B C21B 118.6(6) . . ?
C24B C23B C21B 123.4(6) . . ?
C25B C24B C23B 119.5(6) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 119.6(6) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
N4B C26B C25B 122.1(5) . . ?
N4B C26B C42B 119.4(5) . . ?
C25B C26B C42B 118.4(6) . . ?
C28B C27B C32B 121.6(6) . . ?
C28B C27B C15B 120.3(5) . . ?
C32B C27B C15B 118.2(6) . . ?
C29B C28B C27B 117.3(6) . . ?
C29B C28B C33B 122.0(6) . . ?
C27B C28B C33B 120.6(6) . . ?
C28B C29B C30B 122.9(6) . . ?
C28B C29B H29B 118.6 . . ?
C30B C29B H29B 118.6 . . ?
C31B C30B C29B 118.1(6) . . ?
C31B C30B C36B 119.5(6) . . ?
C29B C30B C36B 122.3(6) . . ?
C30B C31B C32B 121.7(6) . . ?
C30B C31B H31B 119.1 . . ?
C32B C31B H31B 119.1 . . ?
C31B C32B C27B 118.2(6) . . ?
C31B C32B C39B 119.9(6) . . ?
C27B C32B C39B 121.7(5) . . ?
C28B C33B C35B 113.0(6) . . ?
C28B C33B C34B 111.5(6) . . ?
C35B C33B C34B 108.4(6) . . ?
C28B C33B H33B 107.9 . . ?
C35B C33B H33B 107.9 . . ?
C34B C33B H33B 107.9 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C38B C36B C30B 113.2(6) . . ?
C38B C36B C37B 111.8(7) . . ?
C30B C36B C37B 110.6(5) . . ?
C38B C36B H36B 107.0 . . ?
C30B C36B H36B 107.0 . . ?
C37B C36B H36B 107.0 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C32B C39B C41B 113.7(6) . . ?
C32B C39B C40B 109.7(6) . . ?
C41B C39B C40B 109.6(6) . . ?
C32B C39B H39B 107.9 . . ?
C41B C39B H39B 107.9 . . ?
C40B C39B H39B 107.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C47B C42B C43B 119.8(6) . . ?
C47B C42B C26B 121.8(6) . . ?
C43B C42B C26B 118.4(6) . . ?
C44B C43B C42B 119.4(7) . . ?
C44B C43B C48B 118.5(6) . . ?
C42B C43B C48B 122.0(6) . . ?
C45B C44B C43B 120.8(7) . . ?
C45B C44B H44B 119.6 . . ?
C43B C44B H44B 119.6 . . ?
C46B C45B C44B 119.2(6) . . ?
C46B C45B C51B 124.0(8) . . ?
C44B C45B C51B 116.7(7) . . ?
C45B C46B C47B 121.8(7) . . ?
C45B C46B H46B 119.1 . . ?
C47B C46B H46B 119.1 . . ?
C42B C47B C46B 118.9(7) . . ?
C42B C47B C54B 119.3(6) . . ?
C46B C47B C54B 121.6(7) . . ?
C43B C48B C50B 109.7(6) . . ?
C43B C48B C49B 113.0(6) . . ?
C50B C48B C49B 109.4(7) . . ?
C43B C48B H48B 108.2 . . ?
C50B C48B H48B 108.2 . . ?
C49B C48B H48B 108.2 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48B C50B H50D 109.5 . . ?
C48B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C53B C51B C52B 116.5(8) . . ?
C53B C51B C45B 113.8(7) . . ?
C52B C51B C45B 109.5(7) . . ?
C53B C51B H51B 105.3 . . ?
C52B C51B H51B 105.3 . . ?
C45B C51B H51B 105.3 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C47B C54B C56B 112.7(6) . . ?
C47B C54B C55B 111.6(7) . . ?
C56B C54B C55B 109.5(6) . . ?
C47B C54B H54B 107.6 . . ?
C56B C54B H54B 107.6 . . ?
C55B C54B H54B 107.6 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.5 . . ?
C54B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C54B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O1 C57B C58B 108.1(9) . . ?
O1 C57B H57C 110.1 . . ?
C58B C57B H57C 110.1 . . ?
O1 C57B H57D 110.1 . . ?
C58B C57B H57D 110.1 . . ?
H57C C57B H57D 108.4 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
O1 C59B C60B 110.3(7) . . ?
O1 C59B H59C 109.6 . . ?
C60B C59B H59C 109.6 . . ?
O1 C59B H59D 109.6 . . ?
C60B C59B H59D 109.6 . . ?
H59C C59B H59D 108.1 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C2A C3A 0.4(10) . . . . ?
Cu1A N1A C2A C3A -178.7(5) . . . . ?
C6A N1A C2A C1A -179.2(6) . . . . ?
Cu1A N1A C2A C1A 1.7(10) . . . . ?
N1A C2A C3A C4A -2.7(12) . . . . ?
C1A C2A C3A C4A 176.9(7) . . . . ?
C2A C3A C4A C5A 3.1(12) . . . . ?
C3A C4A C5A C6A -1.4(12) . . . . ?
C3A C4A C5A C7A 178.6(8) . . . . ?
C2A N1A C6A C5A 1.2(10) . . . . ?
Cu1A N1A C6A C5A -179.4(5) . . . . ?
C2A N1A C6A C9A -175.9(6) . . . . ?
Cu1A N1A C6A C9A 3.4(7) . . . . ?
C4A C5A C6A N1A -0.8(11) . . . . ?
C7A C5A C6A N1A 179.2(7) . . . . ?
C4A C5A C6A C9A 176.2(7) . . . . ?
C7A C5A C6A C9A -3.7(11) . . . . ?
C4A C5A C7A C8A -177.8(9) . . . . ?
C6A C5A C7A C8A 2.2(13) . . . . ?
C5A C7A C8A C10A 0.4(14) . . . . ?
C13A N2A C9A C10A -3.4(11) . . . . ?
Cu1A N2A C9A C10A 175.7(6) . . . . ?
C13A N2A C9A C6A 175.3(6) . . . . ?
Cu1A N2A C9A C6A -5.5(8) . . . . ?
N1A C6A C9A N2A 1.2(10) . . . . ?
C5A C6A C9A N2A -176.0(6) . . . . ?
N1A C6A C9A C10A 180.0(7) . . . . ?
C5A C6A C9A C10A 2.8(11) . . . . ?
N2A C9A C10A C11A 2.1(12) . . . . ?
C6A C9A C10A C11A -176.6(8) . . . . ?
N2A C9A C10A C8A 178.5(7) . . . . ?
C6A C9A C10A C8A -0.3(12) . . . . ?
C7A C8A C10A C11A 174.8(9) . . . . ?
C7A C8A C10A C9A -1.4(14) . . . . ?
C9A C10A C11A C12A -0.3(13) . . . . ?
C8A C10A C11A C12A -176.5(9) . . . . ?
C10A C11A C12A C13A -0.1(14) . . . . ?
C9A N2A C13A C12A 3.0(11) . . . . ?
Cu1A N2A C13A C12A -176.0(6) . . . . ?
C9A N2A C13A C14A -174.1(6) . . . . ?
Cu1A N2A C13A C14A 6.9(10) . . . . ?
C11A C12A C13A N2A -1.4(13) . . . . ?
C11A C12A C13A C14A 175.6(8) . . . . ?
C19A N3A C15A C16A 3.9(9) . . . . ?
Cu1A N3A C15A C16A -161.1(5) . . . . ?
C19A N3A C15A C27A -170.6(5) . . . . ?
Cu1A N3A C15A C27A 24.4(8) . . . . ?
N3A C15A C16A C17A -1.9(10) . . . . ?
C27A C15A C16A C17A 172.4(6) . . . . ?
C15A C16A C17A C18A -1.6(10) . . . . ?
C16A C17A C18A C19A 2.7(10) . . . . ?
C16A C17A C18A C20A -176.5(7) . . . . ?
C15A N3A C19A C18A -2.7(9) . . . . ?
Cu1A N3A C19A C18A 165.3(5) . . . . ?
C15A N3A C19A C22A 176.2(5) . . . . ?
Cu1A N3A C19A C22A -15.8(6) . . . . ?
C17A C18A C19A N3A -0.6(9) . . . . ?
C20A C18A C19A N3A 178.6(6) . . . . ?
C17A C18A C19A C22A -179.5(6) . . . . ?
C20A C18A C19A C22A -0.3(9) . . . . ?
C17A C18A C20A C21A 178.0(7) . . . . ?
C19A C18A C20A C21A -1.1(10) . . . . ?
C18A C20A C21A C23A 0.8(11) . . . . ?
C26A N4A C22A C23A 3.3(9) . . . . ?
Cu1A N4A C22A C23A -168.2(5) . . . . ?
C26A N4A C22A C19A -176.1(5) . . . . ?
Cu1A N4A C22A C19A 12.4(6) . . . . ?
N3A C19A C22A N4A 2.5(8) . . . . ?
C18A C19A C22A N4A -178.5(6) . . . . ?
N3A C19A C22A C23A -176.9(5) . . . . ?
C18A C19A C22A C23A 2.1(9) . . . . ?
N4A C22A C23A C24A -2.5(9) . . . . ?
C19A C22A C23A C24A 176.8(6) . . . . ?
N4A C22A C23A C21A 178.3(6) . . . . ?
C19A C22A C23A C21A -2.4(9) . . . . ?
C20A C21A C23A C24A -178.2(7) . . . . ?
C20A C21A C23A C22A 0.9(10) . . . . ?
C22A C23A C24A C25A 0.2(9) . . . . ?
C21A C23A C24A C25A 179.4(6) . . . . ?
C23A C24A C25A C26A 1.2(10) . . . . ?
C22A N4A C26A C25A -1.7(8) . . . . ?
Cu1A N4A C26A C25A 167.7(4) . . . . ?
C22A N4A C26A C42A 177.8(5) . . . . ?
Cu1A N4A C26A C42A -12.7(8) . . . . ?
C24A C25A C26A N4A -0.4(9) . . . . ?
C24A C25A C26A C42A -180.0(6) . . . . ?
N3A C15A C27A C28A 94.8(8) . . . . ?
C16A C15A C27A C28A -79.7(8) . . . . ?
N3A C15A C27A C32A -84.5(8) . . . . ?
C16A C15A C27A C32A 101.0(8) . . . . ?
C32A C27A C28A C29A 2.2(10) . . . . ?
C15A C27A C28A C29A -177.1(6) . . . . ?
C32A C27A C28A C33A -175.3(6) . . . . ?
C15A C27A C28A C33A 5.4(9) . . . . ?
C27A C28A C29A C30A 1.7(10) . . . . ?
C33A C28A C29A C30A 179.3(7) . . . . ?
C28A C29A C30A C31A -4.8(11) . . . . ?
C28A C29A C30A C36A 177.3(7) . . . . ?
C29A C30A C31A C32A 4.0(12) . . . . ?
C36A C30A C31A C32A -178.1(7) . . . . ?
C30A C31A C32A C27A -0.2(11) . . . . ?
C30A C31A C32A C39A -175.1(7) . . . . ?
C28A C27A C32A C31A -2.9(10) . . . . ?
C15A C27A C32A C31A 176.3(6) . . . . ?
C28A C27A C32A C39A 172.0(6) . . . . ?
C15A C27A C32A C39A -8.7(10) . . . . ?
C29A C28A C33A C35A -66.1(8) . . . . ?
C27A C28A C33A C35A 111.4(7) . . . . ?
C29A C28A C33A C34A 56.6(9) . . . . ?
C27A C28A C33A C34A -125.9(7) . . . . ?
C29A C30A C36A C38A 65.6(10) . . . . ?
C31A C30A C36A C38A -112.4(9) . . . . ?
C29A C30A C36A C37A -56.4(10) . . . . ?
C31A C30A C36A C37A 125.7(8) . . . . ?
C31A C32A C39A C40A 93.5(8) . . . . ?
C27A C32A C39A C40A -81.2(8) . . . . ?
C31A C32A C39A C41A -30.3(9) . . . . ?
C27A C32A C39A C41A 155.0(6) . . . . ?
N4A C26A C42A C47A 90.3(7) . . . . ?
C25A C26A C42A C47A -90.2(7) . . . . ?
N4A C26A C42A C43A -89.5(7) . . . . ?
C25A C26A C42A C43A 90.1(7) . . . . ?
C47A C42A C43A C44A -2.1(9) . . . . ?
C26A C42A C43A C44A 177.6(6) . . . . ?
C47A C42A C43A C48A 173.8(6) . . . . ?
C26A C42A C43A C48A -6.5(9) . . . . ?
C42A C43A C44A C45A -1.5(10) . . . . ?
C48A C43A C44A C45A -177.4(6) . . . . ?
C43A C44A C45A C46A 4.3(10) . . . . ?
C43A C44A C45A C51A -178.6(6) . . . . ?
C44A C45A C46A C47A -3.4(10) . . . . ?
C51A C45A C46A C47A 179.4(6) . . . . ?
C45A C46A C47A C42A -0.1(10) . . . . ?
C45A C46A C47A C54A 177.6(6) . . . . ?
C43A C42A C47A C46A 2.9(9) . . . . ?
C26A C42A C47A C46A -176.8(6) . . . . ?
C43A C42A C47A C54A -174.7(6) . . . . ?
C26A C42A C47A C54A 5.6(9) . . . . ?
C44A C43A C48A C50A 83.6(7) . . . . ?
C42A C43A C48A C50A -92.2(7) . . . . ?
C44A C43A C48A C49A -39.5(9) . . . . ?
C42A C43A C48A C49A 144.7(6) . . . . ?
C44A C45A C51A C52A -65.1(9) . . . . ?
C46A C45A C51A C52A 112.0(7) . . . . ?
C44A C45A C51A C53A 58.5(9) . . . . ?
C46A C45A C51A C53A -124.4(7) . . . . ?
C46A C47A C54A C56A 27.4(9) . . . . ?
C42A C47A C54A C56A -155.0(6) . . . . ?
C46A C47A C54A C55A -97.5(7) . . . . ?
C42A C47A C54A C55A 80.2(8) . . . . ?
C59A O1A C57A C58A -179.9(8) . . . . ?
C57A O1A C59A C60A -180.0(8) . . . . ?
C6B N1B C2B C3B 1.8(10) . . . . ?
Cu1B N1B C2B C3B -173.3(6) . . . . ?
C6B N1B C2B C1B -175.2(7) . . . . ?
Cu1B N1B C2B C1B 9.7(10) . . . . ?
N1B C2B C3B C4B -2.0(12) . . . . ?
C1B C2B C3B C4B 174.8(8) . . . . ?
C2B C3B C4B C5B 0.7(13) . . . . ?
C3B C4B C5B C6B 0.8(12) . . . . ?
C3B C4B C5B C7B -177.0(8) . . . . ?
C2B N1B C6B C5B -0.3(10) . . . . ?
Cu1B N1B C6B C5B 175.5(5) . . . . ?
C2B N1B C6B C9B 176.1(6) . . . . ?
Cu1B N1B C6B C9B -8.1(8) . . . . ?
C4B C5B C6B N1B -1.0(11) . . . . ?
C7B C5B C6B N1B 176.9(7) . . . . ?
C4B C5B C6B C9B -177.2(7) . . . . ?
C7B C5B C6B C9B 0.6(11) . . . . ?
C6B C5B C7B C8B -2.1(13) . . . . ?
C4B C5B C7B C8B 175.7(9) . . . . ?
C5B C7B C8B C10B 1.7(14) . . . . ?
C13B N2B C9B C10B 1.7(11) . . . . ?
Cu1B N2B C9B C10B -179.0(6) . . . . ?
C13B N2B C9B C6B -178.4(6) . . . . ?
Cu1B N2B C9B C6B 0.9(8) . . . . ?
N1B C6B C9B N2B 4.8(10) . . . . ?
C5B C6B C9B N2B -178.8(7) . . . . ?
N1B C6B C9B C10B -175.3(7) . . . . ?
C5B C6B C9B C10B 1.1(11) . . . . ?
N2B C9B C10B C11B -2.9(12) . . . . ?
C6B C9B C10B C11B 177.2(7) . . . . ?
N2B C9B C10B C8B 178.4(7) . . . . ?
C6B C9B C10B C8B -1.5(11) . . . . ?
C7B C8B C10B C9B 0.1(13) . . . . ?
C7B C8B C10B C11B -178.5(9) . . . . ?
C9B C10B C11B C12B 2.8(12) . . . . ?
C8B C10B C11B C12B -178.5(8) . . . . ?
C10B C11B C12B C13B -1.7(12) . . . . ?
C9B N2B C13B C12B -0.5(11) . . . . ?
Cu1B N2B C13B C12B -179.5(5) . . . . ?
C9B N2B C13B C14B -179.6(7) . . . . ?
Cu1B N2B C13B C14B 1.4(10) . . . . ?
C11B C12B C13B N2B 0.5(12) . . . . ?
C11B C12B C13B C14B 179.6(7) . . . . ?
C19B N3B C15B C16B -1.9(9) . . . . ?
Cu1B N3B C15B C16B 164.5(5) . . . . ?
C19B N3B C15B C27B 175.5(5) . . . . ?
Cu1B N3B C15B C27B -18.0(8) . . . . ?
N3B C15B C16B C17B -1.2(10) . . . . ?
C27B C15B C16B C17B -178.6(6) . . . . ?
C15B C16B C17B C18B 3.2(10) . . . . ?
C16B C17B C18B C19B -2.3(9) . . . . ?
C16B C17B C18B C20B 177.0(7) . . . . ?
C15B N3B C19B C18B 2.9(9) . . . . ?
Cu1B N3B C19B C18B -166.5(5) . . . . ?
C15B N3B C19B C22B -175.4(5) . . . . ?
Cu1B N3B C19B C22B 15.2(6) . . . . ?
C17B C18B C19B N3B -0.8(9) . . . . ?
C20B C18B C19B N3B 179.9(6) . . . . ?
C17B C18B C19B C22B 177.4(6) . . . . ?
C20B C18B C19B C22B -1.9(9) . . . . ?
C17B C18B C20B C21B -177.9(7) . . . . ?
C19B C18B C20B C21B 1.3(11) . . . . ?
C18B C20B C21B C23B -0.6(12) . . . . ?
C26B N4B C22B C23B -3.1(9) . . . . ?
Cu1B N4B C22B C23B 164.3(5) . . . . ?
C26B N4B C22B C19B 176.5(5) . . . . ?
Cu1B N4B C22B C19B -16.0(6) . . . . ?
N3B C19B C22B N4B 0.5(8) . . . . ?
C18B C19B C22B N4B -177.9(5) . . . . ?
N3B C19B C22B C23B -179.8(6) . . . . ?
C18B C19B C22B C23B 1.8(9) . . . . ?
N4B C22B C23B C24B 0.6(10) . . . . ?
C19B C22B C23B C24B -179.1(6) . . . . ?
N4B C22B C23B C21B 178.6(6) . . . . ?
C19B C22B C23B C21B -1.1(9) . . . . ?
C20B C21B C23B C22B 0.5(11) . . . . ?
C20B C21B C23B C24B 178.4(7) . . . . ?
C22B C23B C24B C25B 1.5(10) . . . . ?
C21B C23B C24B C25B -176.4(7) . . . . ?
C23B C24B C25B C26B -1.0(10) . . . . ?
C22B N4B C26B C25B 3.7(9) . . . . ?
Cu1B N4B C26B C25B -160.3(5) . . . . ?
C22B N4B C26B C42B -172.0(6) . . . . ?
Cu1B N4B C26B C42B 24.0(9) . . . . ?
C24B C25B C26B N4B -1.7(10) . . . . ?
C24B C25B C26B C42B 174.0(6) . . . . ?
N3B C15B C27B C28B 91.7(7) . . . . ?
C16B C15B C27B C28B -90.8(8) . . . . ?
N3B C15B C27B C32B -87.7(7) . . . . ?
C16B C15B C27B C32B 89.9(7) . . . . ?
C32B C27B C28B C29B 3.8(9) . . . . ?
C15B C27B C28B C29B -175.6(6) . . . . ?
C32B C27B C28B C33B -175.0(6) . . . . ?
C15B C27B C28B C33B 5.6(9) . . . . ?
C27B C28B C29B C30B -0.9(10) . . . . ?
C33B C28B C29B C30B 177.9(6) . . . . ?
C28B C29B C30B C31B -2.2(10) . . . . ?
C28B C29B C30B C36B -179.2(6) . . . . ?
C29B C30B C31B C32B 2.6(10) . . . . ?
C36B C30B C31B C32B 179.7(6) . . . . ?
C30B C31B C32B C27B 0.2(10) . . . . ?
C30B C31B C32B C39B -175.3(6) . . . . ?
C28B C27B C32B C31B -3.5(9) . . . . ?
C15B C27B C32B C31B 175.9(6) . . . . ?
C28B C27B C32B C39B 171.9(6) . . . . ?
C15B C27B C32B C39B -8.7(9) . . . . ?
C29B C28B C33B C35B 26.7(9) . . . . ?
C27B C28B C33B C35B -154.5(6) . . . . ?
C29B C28B C33B C34B -95.6(8) . . . . ?
C27B C28B C33B C34B 83.1(8) . . . . ?
C31B C30B C36B C38B 138.9(7) . . . . ?
C29B C30B C36B C38B -44.1(9) . . . . ?
C31B C30B C36B C37B -94.8(8) . . . . ?
C29B C30B C36B C37B 82.2(8) . . . . ?
C31B C32B C39B C41B -43.4(9) . . . . ?
C27B C32B C39B C41B 141.3(6) . . . . ?
C31B C32B C39B C40B 79.7(7) . . . . ?
C27B C32B C39B C40B -95.6(7) . . . . ?
N4B C26B C42B C47B -87.7(8) . . . . ?
C25B C26B C42B C47B 96.5(8) . . . . ?
N4B C26B C42B C43B 94.3(7) . . . . ?
C25B C26B C42B C43B -81.5(8) . . . . ?
C47B C42B C43B C44B -2.5(10) . . . . ?
C26B C42B C43B C44B 175.5(6) . . . . ?
C47B C42B C43B C48B -178.3(6) . . . . ?
C26B C42B C43B C48B -0.2(9) . . . . ?
C42B C43B C44B C45B 2.9(10) . . . . ?
C48B C43B C44B C45B 178.8(7) . . . . ?
C43B C44B C45B C46B -2.1(11) . . . . ?
C43B C44B C45B C51B 178.7(7) . . . . ?
C44B C45B C46B C47B 1.0(12) . . . . ?
C51B C45B C46B C47B -179.9(7) . . . . ?
C43B C42B C47B C46B 1.4(10) . . . . ?
C26B C42B C47B C46B -176.5(6) . . . . ?
C43B C42B C47B C54B 176.6(6) . . . . ?
C26B C42B C47B C54B -1.4(10) . . . . ?
C45B C46B C47B C42B -0.6(11) . . . . ?
C45B C46B C47B C54B -175.7(7) . . . . ?
C44B C43B C48B C50B -67.6(8) . . . . ?
C42B C43B C48B C50B 108.2(7) . . . . ?
C44B C43B C48B C49B 54.7(9) . . . . ?
C42B C43B C48B C49B -129.5(7) . . . . ?
C46B C45B C51B C53B -42.6(13) . . . . ?
C44B C45B C51B C53B 136.6(9) . . . . ?
C46B C45B C51B C52B 89.8(10) . . . . ?
C44B C45B C51B C52B -91.0(10) . . . . ?
C42B C47B C54B C56B 147.8(6) . . . . ?
C46B C47B C54B C56B -37.1(10) . . . . ?
C42B C47B C54B C55B -88.4(8) . . . . ?
C46B C47B C54B C55B 86.6(9) . . . . ?
C59B O1 C57B C58B 179.3(8) . . . . ?
C57B O1 C59B C60B -178.0(8) . . . . ?

_refine_diff_density_max         1.207
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.099

