# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1031661'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_publcif_datablock.id            {efe1a26c-c9cd-4022-ab83-3016f395fbbb}

_audit_creation_date             2012-06-19T11:31:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H61 Cu N4 O2'
_chemical_formula_sum            'C50 H61 Cu N4 O2'
_chemical_formula_weight         813.57
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   19.5203(11)
_cell_length_b                   11.1949(6)
_cell_length_c                   20.5166(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.303(3)
_cell_angle_gamma                90
_cell_volume                     4424.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.42
_cell_measurement_reflns_used    9755
_cell_measurement_theta_max      26.74
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.016
_diffrn_reflns_number            192101
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             9042
_reflns_number_gt                7859
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0565P)²+5.5001P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9042
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.108
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_restrained_S_all      0.97
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.75381(10) 0.11122(17) 0.77173(10) 0.0236(4) Uani 1 1 d . . .
C2 C 0.78719(12) -0.00175(19) 0.68619(10) 0.0314(5) Uani 1 1 d . . .
C3 C 0.71538(14) -0.0098(2) 0.68326(11) 0.0365(5) Uani 1 1 d . . .
C4 C 0.66633(13) -0.0778(2) 0.63942(13) 0.0410(6) Uani 1 1 d . . .
C5 C 0.69738(16) -0.1591(3) 0.59055(15) 0.0535(7) Uani 1 1 d . . .
H5A H 0.6764 -0.2367 0.5897 0.08 Uiso 1 1 calc R . .
H5B H 0.7466 -0.1663 0.6045 0.08 Uiso 1 1 calc R . .
H5C H 0.6885 -0.1247 0.5472 0.08 Uiso 1 1 calc R . .
C6 C 0.87961(11) 0.09813(19) 0.76484(10) 0.0267(4) Uani 1 1 d . . .
C7 C 0.91817(12) 0.0100(2) 0.80222(11) 0.0335(5) Uani 1 1 d . . .
C8 C 0.98768(13) 0.0326(2) 0.82473(12) 0.0398(6) Uani 1 1 d . . .
H8 H 1.0142 -0.0255 0.8495 0.048 Uiso 1 1 calc R . .
C9 C 1.01913(13) 0.1393(2) 0.81144(12) 0.0396(6) Uani 1 1 d . . .
C10 C 0.97931(13) 0.2234(2) 0.77294(13) 0.0387(6) Uani 1 1 d . . .
H10 H 0.9999 0.2946 0.763 0.046 Uiso 1 1 calc R . .
C11 C 0.90944(13) 0.2046(2) 0.74868(11) 0.0331(5) Uani 1 1 d . . .
C12 C 0.88450(15) -0.1055(2) 0.81771(14) 0.0505(7) Uani 1 1 d . . .
H12A H 0.9197 -0.1613 0.8362 0.076 Uiso 1 1 calc R . .
H12B H 0.8587 -0.1381 0.7779 0.076 Uiso 1 1 calc R . .
H12C H 0.8537 -0.0907 0.8489 0.076 Uiso 1 1 calc R . .
C13 C 1.09432(14) 0.1625(3) 0.83908(15) 0.0568(8) Uani 1 1 d . . .
H13A H 1.105 0.2448 0.8324 0.085 Uiso 1 1 calc R . .
H13B H 1.1233 0.1125 0.817 0.085 Uiso 1 1 calc R . .
H13C H 1.1025 0.145 0.8855 0.085 Uiso 1 1 calc R . .
C14 C 0.86734(15) 0.2957(2) 0.70553(16) 0.0494(7) Uani 1 1 d . . .
H14A H 0.8559 0.265 0.6614 0.074 Uiso 1 1 calc R . .
H14B H 0.8938 0.3678 0.7049 0.074 Uiso 1 1 calc R . .
H14C H 0.8254 0.3124 0.7227 0.074 Uiso 1 1 calc R . .
C15 C 0.62980(11) 0.07473(19) 0.75471(11) 0.0314(5) Uani 1 1 d . . .
C16 C 0.60838(12) -0.0075(2) 0.79784(12) 0.0336(5) Uani 1 1 d . . .
C17 C 0.54458(13) 0.0103(2) 0.81777(13) 0.0403(6) Uani 1 1 d . . .
H17 H 0.5301 -0.0431 0.8475 0.048 Uiso 1 1 calc R . .
C18 C 0.50170(12) 0.1051(2) 0.79475(13) 0.0406(6) Uani 1 1 d . . .
C19 C 0.52414(13) 0.1827(2) 0.75024(14) 0.0456(6) Uani 1 1 d . . .
H19 H 0.4955 0.2458 0.7338 0.055 Uiso 1 1 calc R . .
C20 C 0.58795(12) 0.1699(2) 0.72922(13) 0.0395(6) Uani 1 1 d . . .
C21 C 0.65161(15) -0.1160(2) 0.81994(15) 0.0482(6) Uani 1 1 d . . .
H21A H 0.6511 -0.1696 0.7833 0.072 Uiso 1 1 calc R . .
H21B H 0.6328 -0.1557 0.8546 0.072 Uiso 1 1 calc R . .
H21C H 0.6985 -0.0919 0.836 0.072 Uiso 1 1 calc R . .
C22 C 0.43214(14) 0.1223(3) 0.81703(16) 0.0548(7) Uani 1 1 d . . .
H22A H 0.4257 0.2053 0.826 0.082 Uiso 1 1 calc R . .
H22B H 0.4308 0.0765 0.8564 0.082 Uiso 1 1 calc R . .
H22C H 0.3958 0.0958 0.7828 0.082 Uiso 1 1 calc R . .
C23 C 0.61073(17) 0.2540(3) 0.68027(18) 0.0653(9) Uani 1 1 d . . .
H23A H 0.6574 0.2799 0.696 0.098 Uiso 1 1 calc R . .
H23B H 0.5804 0.322 0.6748 0.098 Uiso 1 1 calc R . .
H23C H 0.6091 0.214 0.6386 0.098 Uiso 1 1 calc R . .
C24 C 0.77219(10) 0.30062(17) 0.92943(10) 0.0215(4) Uani 1 1 d . . .
C25 C 0.82128(11) 0.41658(18) 1.01556(10) 0.0254(4) Uani 1 1 d . . .
H25 H 0.8524 0.4672 1.0413 0.03 Uiso 1 1 calc R . .
C26 C 0.76242(11) 0.37202(19) 1.03114(10) 0.0262(4) Uani 1 1 d . . .
H26 H 0.7447 0.3854 1.0699 0.031 Uiso 1 1 calc R . .
C27 C 0.88065(10) 0.41103(17) 0.91729(9) 0.0220(4) Uani 1 1 d . . .
C28 C 0.94820(10) 0.36835(18) 0.93731(10) 0.0246(4) Uani 1 1 d . . .
C29 C 0.99966(10) 0.4143(2) 0.90419(10) 0.0288(4) Uani 1 1 d . . .
H29 H 1.0452 0.3882 0.9159 0.035 Uiso 1 1 calc R . .
C30 C 0.98421(11) 0.4974(2) 0.85453(11) 0.0306(5) Uani 1 1 d . . .
H30 H 1.0193 0.5266 0.8332 0.037 Uiso 1 1 calc R . .
C31 C 0.91686(11) 0.5380(2) 0.83598(11) 0.0297(5) Uani 1 1 d . . .
H31 H 0.9072 0.5938 0.8022 0.036 Uiso 1 1 calc R . .
C32 C 0.86311(10) 0.49609(18) 0.86744(10) 0.0247(4) Uani 1 1 d . . .
C33 C 0.96424(12) 0.2768(2) 0.99247(11) 0.0327(5) Uani 1 1 d . . .
H33 H 0.9424 0.3046 1.0295 0.039 Uiso 1 1 calc R . .
C34 C 0.93340(15) 0.1531(2) 0.97182(14) 0.0465(6) Uani 1 1 d . . .
H34A H 0.884 0.1599 0.9592 0.07 Uiso 1 1 calc R . .
H34B H 0.9436 0.0987 1.0083 0.07 Uiso 1 1 calc R . .
H34C H 0.9534 0.1237 0.9351 0.07 Uiso 1 1 calc R . .
C35 C 1.04197(14) 0.2649(3) 1.01769(14) 0.0512(7) Uani 1 1 d . . .
H35A H 1.0647 0.2342 0.9831 0.077 Uiso 1 1 calc R . .
H35B H 1.0492 0.2113 1.0547 0.077 Uiso 1 1 calc R . .
H35C H 1.0608 0.3419 1.0312 0.077 Uiso 1 1 calc R . .
C36 C 0.78968(11) 0.5461(2) 0.85075(11) 0.0305(5) Uani 1 1 d . . .
H36 H 0.7575 0.4818 0.8573 0.037 Uiso 1 1 calc R . .
C37 C 0.77089(13) 0.5882(3) 0.77934(13) 0.0441(6) Uani 1 1 d . . .
H37A H 0.7985 0.6565 0.7725 0.066 Uiso 1 1 calc R . .
H37B H 0.7226 0.6094 0.7705 0.066 Uiso 1 1 calc R . .
H37C H 0.7797 0.5251 0.7501 0.066 Uiso 1 1 calc R . .
C38 C 0.77838(13) 0.6481(2) 0.89789(13) 0.0414(6) Uani 1 1 d . . .
H38A H 0.7892 0.6207 0.9427 0.062 Uiso 1 1 calc R . .
H38B H 0.7308 0.6735 0.889 0.062 Uiso 1 1 calc R . .
H38C H 0.808 0.714 0.8914 0.062 Uiso 1 1 calc R . .
C39 C 0.66531(11) 0.2489(2) 0.97577(10) 0.0287(4) Uani 1 1 d . . .
C40 C 0.66194(13) 0.1360(2) 1.00437(12) 0.0398(6) Uani 1 1 d . . .
C41 C 0.59528(16) 0.0926(3) 1.00612(15) 0.0605(9) Uani 1 1 d . . .
H41 H 0.5899 0.0178 1.0244 0.073 Uiso 1 1 calc R . .
C42 C 0.53733(16) 0.1581(3) 0.98135(16) 0.0643(9) Uani 1 1 d . . .
H42 H 0.4936 0.1271 0.9839 0.077 Uiso 1 1 calc R . .
C43 C 0.54243(13) 0.2683(3) 0.95290(14) 0.0491(7) Uani 1 1 d . . .
H43 H 0.5024 0.31 0.9356 0.059 Uiso 1 1 calc R . .
C44 C 0.60744(11) 0.3177(2) 0.95000(11) 0.0330(5) Uani 1 1 d . . .
C45 C 0.72662(15) 0.0659(2) 1.03258(13) 0.0452(6) Uani 1 1 d . . .
H45 H 0.7657 0.122 1.0377 0.054 Uiso 1 1 calc R . .
C46 C 0.7425(2) -0.0318(4) 0.98582(18) 0.0821(11) Uani 1 1 d . . .
H46A H 0.7047 -0.0876 0.9787 0.123 Uiso 1 1 calc R . .
H46B H 0.7843 -0.0726 1.0048 0.123 Uiso 1 1 calc R . .
H46C H 0.7487 0.0031 0.9444 0.123 Uiso 1 1 calc R . .
C47 C 0.72354(19) 0.0139(3) 1.10009(15) 0.0613(8) Uani 1 1 d . . .
H47A H 0.7158 0.0768 1.1298 0.092 Uiso 1 1 calc R . .
H47B H 0.7666 -0.0253 1.1164 0.092 Uiso 1 1 calc R . .
H47C H 0.6863 -0.0428 1.0969 0.092 Uiso 1 1 calc R . .
C48 C 0.61400(12) 0.4406(2) 0.91996(12) 0.0364(5) Uani 1 1 d . . .
H48 H 0.6619 0.4677 0.9335 0.044 Uiso 1 1 calc R . .
C49 C 0.60059(17) 0.4335(3) 0.84499(14) 0.0564(7) Uani 1 1 d . . .
H49A H 0.6313 0.3758 0.8305 0.085 Uiso 1 1 calc R . .
H49B H 0.6087 0.5103 0.8269 0.085 Uiso 1 1 calc R . .
H49C H 0.5533 0.41 0.8302 0.085 Uiso 1 1 calc R . .
C50 C 0.56625(16) 0.5326(3) 0.94408(18) 0.0611(8) Uani 1 1 d . . .
H50A H 0.5188 0.5106 0.9293 0.092 Uiso 1 1 calc R . .
H50B H 0.5749 0.6098 0.9267 0.092 Uiso 1 1 calc R . .
H50C H 0.575 0.5355 0.9915 0.092 Uiso 1 1 calc R . .
N1 N 0.80777(9) 0.07450(15) 0.74103(8) 0.0265(4) Uani 1 1 d . . .
N2 N 0.69731(9) 0.06118(16) 0.73614(9) 0.0290(4) Uani 1 1 d . . .
N3 N 0.82684(8) 0.37267(14) 0.95367(8) 0.0214(3) Uani 1 1 d . . .
N4 N 0.73300(9) 0.30210(15) 0.97821(8) 0.0234(3) Uani 1 1 d . . .
O2 O 0.60552(11) -0.0762(2) 0.63975(11) 0.0589(5) Uani 1 1 d . . .
Cu1 Cu 0.760137(12) 0.20876(2) 0.849215(11) 0.02032(8) Uani 1 1 d . . .
O1 O 0.83222(10) -0.04478(15) 0.65197(8) 0.0415(4) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.343(3) . ?
C1 N1 1.375(3) . ?
C1 Cu1 1.916(2) . ?
C2 O1 1.303(3) . ?
C2 C3 1.396(4) . ?
C2 N1 1.418(3) . ?
C3 C4 1.424(3) . ?
C3 N2 1.434(3) . ?
C4 O2 1.188(3) . ?
C4 C5 1.548(4) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C11 1.390(3) . ?
C6 C7 1.394(3) . ?
C6 N1 1.433(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.507(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.93 . ?
C9 C10 1.385(4) . ?
C9 C13 1.508(4) . ?
C10 C11 1.390(3) . ?
C10 H10 0.93 . ?
C11 C14 1.505(3) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 C16 1.388(3) . ?
C15 C20 1.392(3) . ?
C15 N2 1.438(3) . ?
C16 C17 1.386(3) . ?
C16 C21 1.506(3) . ?
C17 C18 1.387(4) . ?
C17 H17 0.93 . ?
C18 C19 1.382(4) . ?
C18 C22 1.513(4) . ?
C19 C20 1.390(4) . ?
C19 H19 0.93 . ?
C20 C23 1.495(4) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 N4 1.355(3) . ?
C24 N3 1.365(2) . ?
C24 Cu1 1.9225(19) . ?
C25 C26 1.338(3) . ?
C25 N3 1.382(3) . ?
C25 H25 0.93 . ?
C26 N4 1.386(3) . ?
C26 H26 0.93 . ?
C27 C32 1.399(3) . ?
C27 C28 1.400(3) . ?
C27 N3 1.448(2) . ?
C28 C29 1.399(3) . ?
C28 C33 1.521(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.93 . ?
C30 C31 1.385(3) . ?
C30 H30 0.93 . ?
C31 C32 1.399(3) . ?
C31 H31 0.93 . ?
C32 C36 1.526(3) . ?
C33 C35 1.528(3) . ?
C33 C34 1.542(4) . ?
C33 H33 0.98 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.526(3) . ?
C36 C38 1.535(3) . ?
C36 H36 0.98 . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C44 1.398(3) . ?
C39 C40 1.400(3) . ?
C39 N4 1.443(3) . ?
C40 C41 1.395(4) . ?
C40 C45 1.519(4) . ?
C41 C42 1.375(5) . ?
C41 H41 0.93 . ?
C42 C43 1.376(4) . ?
C42 H42 0.93 . ?
C43 C44 1.394(3) . ?
C43 H43 0.93 . ?
C44 C48 1.521(3) . ?
C45 C47 1.512(4) . ?
C45 C46 1.520(4) . ?
C45 H45 0.98 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C48 C49 1.520(4) . ?
C48 C50 1.525(4) . ?
C48 H48 0.98 . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?

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 C1 N1 104.42(17) . . ?
N2 C1 Cu1 128.75(15) . . ?
N1 C1 Cu1 126.81(15) . . ?
O1 C2 C3 135.5(2) . . ?
O1 C2 N1 121.4(2) . . ?
C3 C2 N1 103.12(18) . . ?
C2 C3 C4 129.0(2) . . ?
C2 C3 N2 107.43(19) . . ?
C4 C3 N2 123.5(2) . . ?
O2 C4 C3 124.0(3) . . ?
O2 C4 C5 120.6(2) . . ?
C3 C4 C5 115.4(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.9(2) . . ?
C11 C6 N1 120.11(19) . . ?
C7 C6 N1 117.9(2) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 121.6(2) . . ?
C6 C7 C12 120.5(2) . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C13 121.3(3) . . ?
C8 C9 C13 120.6(3) . . ?
C9 C10 C11 121.9(2) . . ?
C9 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C6 C11 C10 118.0(2) . . ?
C6 C11 C14 120.8(2) . . ?
C10 C11 C14 121.2(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.9(2) . . ?
C16 C15 N2 118.8(2) . . ?
C20 C15 N2 119.3(2) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 C21 120.9(2) . . ?
C15 C16 C21 121.0(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17 119 . . ?
C18 C17 H17 119 . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C22 121.0(2) . . ?
C17 C18 C22 121.1(3) . . ?
C18 C19 C20 122.4(2) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 117.6(2) . . ?
C19 C20 C23 121.5(2) . . ?
C15 C20 C23 120.9(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N3 103.00(16) . . ?
N4 C24 Cu1 129.30(14) . . ?
N3 C24 Cu1 127.46(14) . . ?
C26 C25 N3 106.55(17) . . ?
C26 C25 H25 126.7 . . ?
N3 C25 H25 126.7 . . ?
C25 C26 N4 106.65(17) . . ?
C25 C26 H26 126.7 . . ?
N4 C26 H26 126.7 . . ?
C32 C27 C28 123.66(18) . . ?
C32 C27 N3 117.80(17) . . ?
C28 C27 N3 118.34(17) . . ?
C29 C28 C27 116.63(19) . . ?
C29 C28 C33 122.11(19) . . ?
C27 C28 C33 121.26(18) . . ?
C30 C29 C28 121.30(19) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.64(19) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 116.91(19) . . ?
C31 C32 C36 121.39(19) . . ?
C27 C32 C36 121.61(18) . . ?
C28 C33 C35 112.6(2) . . ?
C28 C33 C34 112.12(18) . . ?
C35 C33 C34 109.7(2) . . ?
C28 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 113.59(19) . . ?
C32 C36 C38 110.94(19) . . ?
C37 C36 C38 109.8(2) . . ?
C32 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 124.5(2) . . ?
C44 C39 N4 117.73(19) . . ?
C40 C39 N4 117.6(2) . . ?
C41 C40 C39 115.6(2) . . ?
C41 C40 C45 122.1(2) . . ?
C39 C40 C45 122.2(2) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 121.6(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 116.8(2) . . ?
C43 C44 C48 120.8(2) . . ?
C39 C44 C48 122.36(19) . . ?
C47 C45 C40 113.2(2) . . ?
C47 C45 C46 110.1(3) . . ?
C40 C45 C46 111.9(3) . . ?
C47 C45 H45 107.1 . . ?
C40 C45 H45 107.1 . . ?
C46 C45 H45 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 110.6(2) . . ?
C49 C48 C50 110.4(2) . . ?
C44 C48 C50 112.6(2) . . ?
C49 C48 H48 107.7 . . ?
C44 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 N1 C2 113.82(18) . . ?
C1 N1 C6 124.66(17) . . ?
C2 N1 C6 121.19(17) . . ?
C1 N2 C3 111.20(19) . . ?
C1 N2 C15 121.29(18) . . ?
C3 N2 C15 127.37(18) . . ?
C24 N3 C25 111.84(16) . . ?
C24 N3 C27 125.19(16) . . ?
C25 N3 C27 122.62(16) . . ?
C24 N4 C26 111.95(16) . . ?
C24 N4 C39 126.36(17) . . ?
C26 N4 C39 121.44(17) . . ?
C1 Cu1 C24 176.03(8) . . ?
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1031662'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_publcif_datablock.id            {409fa4f3-9645-409e-ac99-951d64c6d0ed}

_audit_creation_date             2012-05-31T08:37:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H62 Cu N4 O2, B F4'
_chemical_formula_sum            'C50 H62 B Cu F4 N4 O2'
_chemical_formula_weight         901.40

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.373(5)
_cell_length_b                   18.414(5)
_cell_length_c                   26.739(5)
_cell_angle_alpha                96.931(5)
_cell_angle_beta                 91.874(5)
_cell_angle_gamma                102.560(5)
_cell_volume                     4940(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.31
_cell_measurement_reflns_used    9218
_cell_measurement_theta_max      37.58
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            252488
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             20073
_reflns_number_gt                16147
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0956P)²+6.7163P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20073
_refine_ls_number_parameters     1147
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
B B 0.0013 0.0007 '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'

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
C1A C -0.2262(3) 0.13692(19) 0.42611(11) 0.0385(7) Uani 1 1 d . . . . .
H1A H -0.2882 0.1049 0.4030 0.046 Uiso 1 1 calc R U . . .
C1B C 0.7556(3) 0.31390(17) 1.13623(10) 0.0316(6) Uani 1 1 d . . . . .
H1B H 0.8169 0.3323 1.1634 0.038 Uiso 1 1 calc R U . . .
C2A C -0.1324(3) 0.20735(18) 0.49796(11) 0.0344(6) Uani 1 1 d . . . . .
C2B C 0.6669(3) 0.28060(15) 1.05686(10) 0.0266(5) Uani 1 1 d . . . . .
C3A C -0.0378(3) 0.21223(17) 0.46061(10) 0.0320(6) Uani 1 1 d . . . . .
C3B C 0.5664(3) 0.26379(15) 1.09086(10) 0.0264(5) Uani 1 1 d . . . . .
C4A C 0.0919(3) 0.25702(17) 0.46795(10) 0.0305(6) Uani 1 1 d . . . . .
C4B C 0.4318(3) 0.22971(15) 1.07651(10) 0.0269(5) Uani 1 1 d . . . . .
C5A C 0.1844(3) 0.2660(2) 0.42603(11) 0.0401(7) Uani 1 1 d . . . . .
H5A1 H 0.2649 0.3013 0.4382 0.060 Uiso 1 1 calc R U . . .
H5A2 H 0.1435 0.2840 0.3987 0.060 Uiso 1 1 calc R U . . .
H5A3 H 0.2039 0.2184 0.4143 0.060 Uiso 1 1 calc R U . . .
C5B C 0.3295(3) 0.20953(19) 1.11428(11) 0.0365(7) Uani 1 1 d . . . . .
H5B1 H 0.3075 0.2544 1.1303 0.055 Uiso 1 1 calc R U . . .
H5B2 H 0.3644 0.1845 1.1393 0.055 Uiso 1 1 calc R U . . .
H5B3 H 0.2515 0.1769 1.0973 0.055 Uiso 1 1 calc R U . . .
C6A C -0.3733(3) 0.14326(19) 0.49784(11) 0.0384(7) Uani 1 1 d . . . . .
C6B C 0.9143(3) 0.33831(16) 1.06990(10) 0.0306(6) Uani 1 1 d . . . . .
C7A C -0.3927(4) 0.09220(19) 0.53230(12) 0.0458(8) Uani 1 1 d . . . . .
C7B C 0.9957(3) 0.28764(17) 1.06237(11) 0.0332(6) Uani 1 1 d . . . . .
C8A C -0.5144(4) 0.0801(2) 0.55459(13) 0.0564(10) Uani 1 1 d . . . . .
H8A H -0.5305 0.0455 0.5776 0.068 Uiso 1 1 calc R U . . .
C8B C 1.1218(3) 0.3141(2) 1.04723(12) 0.0393(7) Uani 1 1 d . . . . .
H8B H 1.1778 0.2810 1.0421 0.047 Uiso 1 1 calc R U . . .
C9A C -0.6107(4) 0.1172(2) 0.54380(14) 0.0579(11) Uani 1 1 d . . . . .
C9B C 1.1666(3) 0.3872(2) 1.03954(13) 0.0468(8) Uani 1 1 d . . . . .
C10A C -0.5857(4) 0.1696(3) 0.51040(15) 0.0583(10) Uani 1 1 d . . . . .
H10A H -0.6499 0.1959 0.5035 0.070 Uiso 1 1 calc R U . . .
C10B C 1.0826(4) 0.4356(2) 1.04673(18) 0.0646(12) Uani 1 1 d . . . . .
H10B H 1.1120 0.4852 1.0410 0.078 Uiso 1 1 calc R U . . .
C11A C -0.4663(3) 0.1841(2) 0.48685(13) 0.0491(8) Uani 1 1 d . . . . .
C11B C 0.9543(4) 0.4124(2) 1.06241(16) 0.0543(10) Uani 1 1 d . . . . .
C12A C -0.2869(5) 0.0517(2) 0.54604(17) 0.0650(11) Uani 1 1 d . . . . .
H12A H -0.2095 0.0877 0.5606 0.097 Uiso 1 1 calc R U . . .
H12B H -0.2648 0.0235 0.5162 0.097 Uiso 1 1 calc R U . . .
H12C H -0.3193 0.0182 0.5700 0.097 Uiso 1 1 calc R U . . .
C12B C 0.9501(4) 0.2079(2) 1.07094(19) 0.0609(11) Uani 1 1 d . . . . .
H12D H 1.0063 0.1784 1.0546 0.091 Uiso 1 1 calc R U . . .
H12E H 0.8607 0.1891 1.0573 0.091 Uiso 1 1 calc R U . . .
H12F H 0.9540 0.2047 1.1065 0.091 Uiso 1 1 calc R U . . .
C13A C -0.7427(5) 0.1002(3) 0.5671(2) 0.0877(18) Uani 1 1 d . . . . .
H13A H -0.7738 0.1455 0.5741 0.131 Uiso 1 1 calc R U . . .
H13B H -0.7329 0.0795 0.5979 0.131 Uiso 1 1 calc R U . . .
H13C H -0.8052 0.0646 0.5440 0.131 Uiso 1 1 calc R U . . .
C13B C 1.3067(4) 0.4140(3) 1.02350(18) 0.0698(13) Uani 1 1 d . . . . .
H13D H 1.3686 0.4019 1.0469 0.105 Uiso 1 1 calc R U . . .
H13E H 1.3251 0.4674 1.0232 0.105 Uiso 1 1 calc R U . . .
H13F H 1.3148 0.3897 0.9903 0.105 Uiso 1 1 calc R U . . .
C14A C -0.4371(4) 0.2431(3) 0.4519(2) 0.0813(16) Uani 1 1 d . . . . .
H14A H -0.4460 0.2194 0.4176 0.122 Uiso 1 1 calc R U . . .
H14B H -0.3485 0.2723 0.4594 0.122 Uiso 1 1 calc R U . . .
H14C H -0.4983 0.2754 0.4564 0.122 Uiso 1 1 calc R U . . .
C14B C 0.8659(6) 0.4661(3) 1.0729(3) 0.111(3) Uani 1 1 d . . . . .
H14D H 0.7832 0.4472 1.0536 0.166 Uiso 1 1 calc R U . . .
H14E H 0.9075 0.5140 1.0636 0.166 Uiso 1 1 calc R U . . .
H14F H 0.8504 0.4715 1.1082 0.166 Uiso 1 1 calc R U . . .
C15A C -0.0520(3) 0.15612(19) 0.36676(11) 0.0377(7) Uani 1 1 d . . . . .
C15B C 0.5713(3) 0.27459(17) 1.18796(10) 0.0327(6) Uani 1 1 d . . . . .
C16A C 0.0187(3) 0.10136(19) 0.35659(13) 0.0439(8) Uani 1 1 d . . . . .
C16B C 0.5862(3) 0.21195(19) 1.20990(11) 0.0379(7) Uani 1 1 d . . . . .
C17A C 0.0695(4) 0.0950(2) 0.30841(14) 0.0513(9) Uani 1 1 d . . . . .
H17A H 0.1169 0.0583 0.2999 0.062 Uiso 1 1 calc R U . . .
C17B C 0.5231(4) 0.2008(2) 1.25475(12) 0.0488(9) Uani 1 1 d . . . . .
H17B H 0.5315 0.1597 1.2707 0.059 Uiso 1 1 calc R U . . .
C18A C 0.0507(4) 0.1420(2) 0.27353(13) 0.0512(9) Uani 1 1 d . . . . .
C18B C 0.4495(4) 0.2486(2) 1.27586(12) 0.0532(10) Uani 1 1 d . . . . .
C19A C -0.0212(4) 0.1952(2) 0.28543(12) 0.0502(9) Uani 1 1 d . . . . .
H19A H -0.0340 0.2263 0.2617 0.060 Uiso 1 1 calc R U . . .
C19B C 0.4385(4) 0.3108(2) 1.25290(13) 0.0512(9) Uani 1 1 d . . . . .
H19B H 0.3887 0.3432 1.2674 0.061 Uiso 1 1 calc R U . . .
C20A C -0.0758(3) 0.2038(2) 0.33232(11) 0.0441(8) Uani 1 1 d . . . . .
C20B C 0.5005(3) 0.32576(19) 1.20859(12) 0.0403(7) Uani 1 1 d . . . . .
C21A C 0.0440(5) 0.0522(2) 0.39486(17) 0.0629(11) Uani 1 1 d . . . . .
H21A H 0.0767 0.0827 0.4263 0.094 Uiso 1 1 calc R U . . .
H21B H 0.1083 0.0248 0.3831 0.094 Uiso 1 1 calc R U . . .
H21C H -0.0370 0.0176 0.3997 0.094 Uiso 1 1 calc R U . . .
C21B C 0.6639(4) 0.1576(2) 1.18645(14) 0.0516(9) Uani 1 1 d . . . . .
H21D H 0.6285 0.1386 1.1526 0.077 Uiso 1 1 calc R U . . .
H21E H 0.6576 0.1166 1.2060 0.077 Uiso 1 1 calc R U . . .
H21F H 0.7550 0.1828 1.1858 0.077 Uiso 1 1 calc R U . . .
C22A C 0.1136(5) 0.1363(3) 0.22305(15) 0.0738(14) Uani 1 1 d . . . . .
H22A H 0.0778 0.0878 0.2044 0.111 Uiso 1 1 calc R U . . .
H22B H 0.2076 0.1430 0.2287 0.111 Uiso 1 1 calc R U . . .
H22C H 0.0952 0.1745 0.2042 0.111 Uiso 1 1 calc R U . . .
C22B C 0.3800(5) 0.2349(3) 1.32381(14) 0.0804(16) Uani 1 1 d . . . . .
H22D H 0.2870 0.2316 1.3178 0.121 Uiso 1 1 calc R U . . .
H22E H 0.4155 0.2757 1.3499 0.121 Uiso 1 1 calc R U . . .
H22F H 0.3934 0.1889 1.3342 0.121 Uiso 1 1 calc R U . . .
C23A C -0.1525(4) 0.2638(3) 0.34419(14) 0.0635(11) Uani 1 1 d . . . . .
H23A H -0.2452 0.2410 0.3436 0.095 Uiso 1 1 calc R U . . .
H23B H -0.1378 0.2980 0.3195 0.095 Uiso 1 1 calc R U . . .
H23C H -0.1235 0.2906 0.3771 0.095 Uiso 1 1 calc R U . . .
C23B C 0.4904(5) 0.3943(2) 1.18494(16) 0.0612(10) Uani 1 1 d . . . . .
H23D H 0.4333 0.4206 1.2037 0.092 Uiso 1 1 calc R U . . .
H23E H 0.4547 0.3797 1.1507 0.092 Uiso 1 1 calc R U . . .
H23F H 0.5767 0.4266 1.1853 0.092 Uiso 1 1 calc R U . . .
C24A C 0.0545(3) 0.36610(16) 0.63835(10) 0.0277(5) Uani 1 1 d . . . . .
C24B C 0.4642(2) 0.18556(14) 0.89684(10) 0.0237(5) Uani 1 1 d . . . . .
C25A C 0.0564(3) 0.46129(18) 0.70139(11) 0.0379(7) Uani 1 1 d . . . . .
H25A H 0.0546 0.5086 0.7177 0.045 Uiso 1 1 calc R U . . .
C25B C 0.4282(3) 0.17859(16) 0.81207(10) 0.0315(6) Uani 1 1 d . . . . .
H25B H 0.4161 0.1932 0.7805 0.038 Uiso 1 1 calc R U . . .
C26A C 0.0650(3) 0.40016(18) 0.72319(11) 0.0372(7) Uani 1 1 d . . . . .
H26A H 0.0710 0.3972 0.7576 0.045 Uiso 1 1 calc R U . . .
C26B C 0.4255(3) 0.10873(16) 0.82206(10) 0.0304(6) Uani 1 1 d . . . . .
H26B H 0.4118 0.0654 0.7989 0.037 Uiso 1 1 calc R U . . .
C27A C 0.0424(3) 0.48848(17) 0.61186(11) 0.0334(6) Uani 1 1 d . . . . .
C27B C 0.4455(3) 0.30283(15) 0.86441(10) 0.0281(6) Uani 1 1 d . . . . .
C28A C -0.0820(3) 0.5001(2) 0.59803(13) 0.0447(8) Uani 1 1 d . . . . .
C28B C 0.5608(3) 0.35814(17) 0.86275(12) 0.0359(6) Uani 1 1 d . . . . .
C29A C -0.0868(4) 0.5475(2) 0.56162(14) 0.0493(9) Uani 1 1 d . . . . .
H29A H -0.1679 0.5567 0.5516 0.059 Uiso 1 1 calc R U . . .
C29B C 0.5480(4) 0.43228(18) 0.87082(15) 0.0513(9) Uani 1 1 d . . . . .
H29B H 0.6223 0.4709 0.8703 0.062 Uiso 1 1 calc R U . . .
C30A C 0.0258(4) 0.58113(19) 0.53997(14) 0.0477(8) Uani 1 1 d . . . . .
H30A H 0.0200 0.6123 0.5155 0.057 Uiso 1 1 calc R U . . .
C30B C 0.4275(5) 0.4494(2) 0.87957(18) 0.0630(12) Uani 1 1 d . . . . .
H30B H 0.4219 0.4994 0.8859 0.076 Uiso 1 1 calc R U . . .
C31A C 0.1473(4) 0.56869(18) 0.55447(13) 0.0432(7) Uani 1 1 d . . . . .
H31A H 0.2228 0.5919 0.5398 0.052 Uiso 1 1 calc R U . . .
C31B C 0.3154(4) 0.3938(2) 0.87908(15) 0.0497(9) Uani 1 1 d . . . . .
H31B H 0.2344 0.4065 0.8840 0.060 Uiso 1 1 calc R U . . .
C32A C 0.1581(3) 0.52189(17) 0.59081(12) 0.0353(6) Uani 1 1 d . . . . .
C32B C 0.3211(3) 0.31817(17) 0.87126(11) 0.0338(6) Uani 1 1 d . . . . .
C33A C -0.2081(4) 0.4586(3) 0.61844(17) 0.0652(12) Uani 1 1 d . . . . .
H33A H -0.1827 0.4328 0.6459 0.078 Uiso 1 1 calc R U . . .
C33B C 0.6941(3) 0.33893(18) 0.85377(13) 0.0408(7) Uani 1 1 d . . . . .
H33B H 0.6767 0.2863 0.8385 0.049 Uiso 1 1 calc R U . . .
C34A C -0.2864(5) 0.3992(3) 0.5776(2) 0.0830(15) Uani 1 1 d . . . . .
H34A H -0.3153 0.4232 0.5507 0.124 Uiso 1 1 calc R U . . .
H34B H -0.3620 0.3705 0.5916 0.124 Uiso 1 1 calc R U . . .
H34C H -0.2312 0.3665 0.5647 0.124 Uiso 1 1 calc R U . . .
C34B C 0.7710(4) 0.3856(3) 0.81677(19) 0.0712(13) Uani 1 1 d . . . . .
H34D H 0.7172 0.3808 0.7861 0.107 Uiso 1 1 calc R U . . .
H34E H 0.8499 0.3681 0.8095 0.107 Uiso 1 1 calc R U . . .
H34F H 0.7945 0.4373 0.8314 0.107 Uiso 1 1 calc R U . . .
C35A C -0.2907(4) 0.5128(4) 0.64015(19) 0.0841(17) Uani 1 1 d . . . . .
H35A H -0.2379 0.5497 0.6654 0.126 Uiso 1 1 calc R U . . .
H35B H -0.3661 0.4855 0.6551 0.126 Uiso 1 1 calc R U . . .
H35C H -0.3200 0.5373 0.6136 0.126 Uiso 1 1 calc R U . . .
C35B C 0.7750(5) 0.3452(3) 0.90293(18) 0.0723(13) Uani 1 1 d . . . . .
H35D H 0.8020 0.3970 0.9172 0.108 Uiso 1 1 calc R U . . .
H35E H 0.8519 0.3252 0.8967 0.108 Uiso 1 1 calc R U . . .
H35F H 0.7224 0.3174 0.9261 0.108 Uiso 1 1 calc R U . . .
C36A C 0.2931(3) 0.50941(19) 0.60645(13) 0.0415(7) Uani 1 1 d . . . . .
H36A H 0.2795 0.4705 0.6289 0.050 Uiso 1 1 calc R U . . .
C36B C 0.1965(3) 0.25687(18) 0.87153(11) 0.0362(6) Uani 1 1 d . . . . .
H36B H 0.2203 0.2086 0.8622 0.043 Uiso 1 1 calc R U . . .
C37A C 0.3621(4) 0.4821(3) 0.56153(18) 0.0689(12) Uani 1 1 d . . . . .
H37A H 0.3853 0.5214 0.5407 0.103 Uiso 1 1 calc R U . . .
H37B H 0.3041 0.4393 0.5423 0.103 Uiso 1 1 calc R U . . .
H37C H 0.4409 0.4680 0.5730 0.103 Uiso 1 1 calc R U . . .
C37B C 0.0902(4) 0.2634(3) 0.83284(15) 0.0617(11) Uani 1 1 d . . . . .
H37D H 0.0610 0.3089 0.8421 0.093 Uiso 1 1 calc R U . . .
H37E H 0.0166 0.2212 0.8318 0.093 Uiso 1 1 calc R U . . .
H37F H 0.1258 0.2641 0.8002 0.093 Uiso 1 1 calc R U . . .
C38A C 0.3770(5) 0.5808(3) 0.6359(2) 0.0849(17) Uani 1 1 d . . . . .
H38A H 0.3950 0.6193 0.6142 0.127 Uiso 1 1 calc R U . . .
H38B H 0.4588 0.5711 0.6481 0.127 Uiso 1 1 calc R U . . .
H38C H 0.3301 0.5971 0.6639 0.127 Uiso 1 1 calc R U . . .
C38B C 0.1457(3) 0.2570(2) 0.92431(13) 0.0484(8) Uani 1 1 d . . . . .
H38D H 0.2142 0.2515 0.9476 0.073 Uiso 1 1 calc R U . . .
H38E H 0.0704 0.2161 0.9243 0.073 Uiso 1 1 calc R U . . .
H38F H 0.1204 0.3036 0.9343 0.073 Uiso 1 1 calc R U . . .
C39A C 0.0789(3) 0.26813(16) 0.69136(10) 0.0298(6) Uani 1 1 d . . . . .
C39B C 0.4496(3) 0.05109(14) 0.90068(10) 0.0258(5) Uani 1 1 d . . . . .
C40A C -0.0319(3) 0.21353(18) 0.69995(11) 0.0375(7) Uani 1 1 d . . . . .
C40B C 0.5657(3) 0.02497(16) 0.90264(11) 0.0306(6) Uani 1 1 d . . . . .
C41A C -0.0117(4) 0.1425(2) 0.70493(14) 0.0494(9) Uani 1 1 d . . . . .
H41A H -0.0833 0.1046 0.7103 0.059 Uiso 1 1 calc R U . . .
C41B C 0.5651(3) -0.03605(17) 0.92921(12) 0.0368(7) Uani 1 1 d . . . . .
H41B H 0.6410 -0.0549 0.9314 0.044 Uiso 1 1 calc R U . . .
C42A C 0.1116(4) 0.1273(2) 0.70211(14) 0.0513(9) Uani 1 1 d . . . . .
H42A H 0.1225 0.0792 0.7054 0.062 Uiso 1 1 calc R U . . .
C42B C 0.4539(3) -0.06871(16) 0.95218(11) 0.0350(6) Uani 1 1 d . . . . .
H42B H 0.4558 -0.1091 0.9698 0.042 Uiso 1 1 calc R U . . .
C43A C 0.2202(4) 0.1826(2) 0.69450(12) 0.0431(7) Uani 1 1 d . . . . .
H43A H 0.3034 0.1715 0.6930 0.052 Uiso 1 1 calc R U . . .
C43B C 0.3403(3) -0.04208(15) 0.94926(11) 0.0328(6) Uani 1 1 d . . . . .
H43B H 0.2661 -0.0648 0.9648 0.039 Uiso 1 1 calc R U . . .
C44A C 0.2064(3) 0.25461(18) 0.68900(10) 0.0338(6) Uani 1 1 d . . . . .
C44B C 0.3347(3) 0.01871(15) 0.92322(10) 0.0283(6) Uani 1 1 d . . . . .
C45A C -0.1693(3) 0.2305(2) 0.70353(13) 0.0471(8) Uani 1 1 d . . . . .
H45A H -0.1588 0.2850 0.7097 0.057 Uiso 1 1 calc R U . . .
C45B C 0.6885(3) 0.06250(19) 0.87865(14) 0.0416(7) Uani 1 1 d . . . . .
H45B H 0.6651 0.1015 0.8606 0.050 Uiso 1 1 calc R U . . .
C46A C -0.2531(4) 0.2014(3) 0.65410(15) 0.0754(15) Uani 1 1 d . . . . .
H46A H -0.2074 0.2224 0.6267 0.113 Uiso 1 1 calc R U . . .
H46B H -0.3365 0.2158 0.6564 0.113 Uiso 1 1 calc R U . . .
H46C H -0.2681 0.1476 0.6482 0.113 Uiso 1 1 calc R U . . .
C46B C 0.7357(4) 0.0075(3) 0.84012(18) 0.0686(12) Uani 1 1 d . . . . .
H46D H 0.7609 -0.0310 0.8568 0.103 Uiso 1 1 calc R U . . .
H46E H 0.8105 0.0338 0.8243 0.103 Uiso 1 1 calc R U . . .
H46F H 0.6656 -0.0147 0.8150 0.103 Uiso 1 1 calc R U . . .
C47A C -0.2430(4) 0.1962(3) 0.74680(14) 0.0634(11) Uani 1 1 d . . . . .
H47A H -0.2574 0.1425 0.7407 0.095 Uiso 1 1 calc R U . . .
H47B H -0.3266 0.2103 0.7489 0.095 Uiso 1 1 calc R U . . .
H47C H -0.1911 0.2143 0.7780 0.095 Uiso 1 1 calc R U . . .
C47B C 0.7973(4) 0.1009(3) 0.9186(2) 0.0763(14) Uani 1 1 d . . . . .
H47D H 0.7666 0.1378 0.9407 0.114 Uiso 1 1 calc R U . . .
H47E H 0.8736 0.1249 0.9025 0.114 Uiso 1 1 calc R U . . .
H47F H 0.8204 0.0642 0.9377 0.114 Uiso 1 1 calc R U . . .
C48A C 0.3252(3) 0.3157(2) 0.68035(12) 0.0415(7) Uani 1 1 d . . . . .
H48A H 0.2923 0.3617 0.6806 0.050 Uiso 1 1 calc R U . . .
C48B C 0.2078(3) 0.04680(18) 0.91877(13) 0.0375(7) Uani 1 1 d . . . . .
H48B H 0.2308 0.0963 0.9072 0.045 Uiso 1 1 calc R U . . .
C49A C 0.3754(5) 0.3007(3) 0.6277(2) 0.0811(15) Uani 1 1 d . . . . .
H49A H 0.4430 0.3429 0.6217 0.122 Uiso 1 1 calc R U . . .
H49B H 0.3034 0.2932 0.6027 0.122 Uiso 1 1 calc R U . . .
H49C H 0.4112 0.2566 0.6255 0.122 Uiso 1 1 calc R U . . .
C49B C 0.1126(4) -0.0050(3) 0.8788(2) 0.0804(15) Uani 1 1 d . . . . .
H49D H 0.1547 -0.0083 0.8474 0.121 Uiso 1 1 calc R U . . .
H49E H 0.0351 0.0147 0.8744 0.121 Uiso 1 1 calc R U . . .
H49F H 0.0877 -0.0540 0.8891 0.121 Uiso 1 1 calc R U . . .
C50A C 0.4320(6) 0.3319(4) 0.7221(2) 0.105(2) Uani 1 1 d . . . . .
H50A H 0.3962 0.3467 0.7534 0.157 Uiso 1 1 calc R U . . .
H50B H 0.5027 0.3717 0.7149 0.157 Uiso 1 1 calc R U . . .
H50C H 0.4652 0.2877 0.7247 0.157 Uiso 1 1 calc R U . . .
C50B C 0.1452(4) 0.0565(3) 0.96929(16) 0.0623(11) Uani 1 1 d . . . . .
H50D H 0.0685 0.0769 0.9651 0.093 Uiso 1 1 calc R U . . .
H50E H 0.2080 0.0900 0.9934 0.093 Uiso 1 1 calc R U . . .
H50F H 0.1195 0.0086 0.9812 0.093 Uiso 1 1 calc R U . . .
N1A N -0.2484(2) 0.15896(15) 0.47424(9) 0.0370(6) Uani 1 1 d . . . . .
N1B N 0.7836(2) 0.31266(13) 1.08745(8) 0.0294(5) Uani 1 1 d . . . . .
N2A N -0.1045(2) 0.16704(15) 0.41651(9) 0.0357(6) Uani 1 1 d . . . . .
N2B N 0.6292(2) 0.28548(14) 1.13999(8) 0.0295(5) Uani 1 1 d . . . . .
N3A N 0.0507(2) 0.43936(14) 0.64949(9) 0.0307(5) Uani 1 1 d . . . . .
N3B N 0.4526(2) 0.22506(12) 0.85777(8) 0.0244(4) Uani 1 1 d . . . . .
N4A N 0.0630(2) 0.34243(13) 0.68445(8) 0.0287(5) Uani 1 1 d . . . . .
N4B N 0.4470(2) 0.11403(12) 0.87374(8) 0.0238(4) Uani 1 1 d . . . . .
O1A O -0.1277(2) 0.23711(14) 0.54239(8) 0.0416(5) Uani 1 1 d . . . . .
O1B O 0.66596(19) 0.27161(12) 1.00985(7) 0.0336(4) Uani 1 1 d . . . . .
O2A O 0.13319(19) 0.29260(12) 0.51054(7) 0.0343(4) Uani 1 1 d . . . . .
O2B O 0.39479(19) 0.21499(12) 1.03036(7) 0.0313(4) Uani 1 1 d . . . . .
Cu1A Cu 0.04155(4) 0.31031(2) 0.57427(2) 0.03464(11) Uani 1 1 d . . . . .
Cu1B Cu 0.50009(4) 0.22027(2) 0.96615(2) 0.03357(11) Uani 1 1 d . . . . .
B1A B 0.4884(3) -0.00172(15) 0.69092(9) 0.123(3) Uani 1 1 d D U . . .
B1B B 1.0727(2) 0.38189(13) 1.21070(10) 0.0749(15) Uani 1 1 d D U . . .
F1A F 0.4469(7) -0.02418(17) 0.73617(9) 0.202(3) Uani 1 1 d D U . . .
F1B F 0.9834(3) 0.42396(15) 1.19947(14) 0.1374(17) Uani 1 1 d D U . . .
F2A F 0.6246(3) 0.0119(3) 0.6915(2) 0.287(4) Uani 1 1 d D U . . .
F2B F 1.0253(3) 0.30832(12) 1.18977(10) 0.1056(11) Uani 1 1 d D U . . .
F3A F 0.4351(4) -0.0575(2) 0.65217(10) 0.163(2) Uani 1 1 d D U . . .
F3B F 1.1918(3) 0.4099(2) 1.1911(2) 0.251(4) Uani 1 1 d D U . . .
F4A F 0.4477(5) 0.06300(19) 0.68409(15) 0.1573(19) Uani 1 1 d D U . . .
F4B F 1.0906(6) 0.3855(2) 1.26227(11) 0.235(3) Uani 1 1 d D 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
C1A N2A 1.311(4) . ?
C1A N1A 1.345(4) . ?
C1A H1A 0.9300 . ?
C1B N2B 1.314(4) . ?
C1B N1B 1.344(4) . ?
C1B H1B 0.9300 . ?
C2A O1A 1.241(4) . ?
C2A N1A 1.411(4) . ?
C2A C3A 1.420(4) . ?
C2B O1B 1.247(3) . ?
C2B N1B 1.411(4) . ?
C2B C3B 1.414(4) . ?
C3A C4A 1.411(4) . ?
C3A N2A 1.421(4) . ?
C3B N2B 1.419(3) . ?
C3B C4B 1.420(4) . ?
C4A O2A 1.255(3) . ?
C4A C5A 1.500(4) . ?
C4B O2B 1.260(3) . ?
C4B C5B 1.508(4) . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C6A C7A 1.383(5) . ?
C6A C11A 1.390(5) . ?
C6A N1A 1.447(4) . ?
C6B C11B 1.377(5) . ?
C6B C7B 1.390(4) . ?
C6B N1B 1.448(4) . ?
C7A C8A 1.399(5) . ?
C7A C12A 1.514(6) . ?
C7B C8B 1.385(4) . ?
C7B C12B 1.490(5) . ?
C8A C9A 1.369(6) . ?
C8A H8A 0.9300 . ?
C8B C9B 1.368(5) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.382(6) . ?
C9A C13A 1.508(5) . ?
C9B C10B 1.377(6) . ?
C9B C13B 1.524(5) . ?
C10A C11A 1.396(5) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.401(5) . ?
C10B H10B 0.9300 . ?
C11A C14A 1.506(6) . ?
C11B C14B 1.498(5) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15A C16A 1.377(5) . ?
C15A C20A 1.398(5) . ?
C15A N2A 1.462(4) . ?
C15B C16B 1.391(4) . ?
C15B C20B 1.391(5) . ?
C15B N2B 1.451(3) . ?
C16A C17A 1.410(5) . ?
C16A C21A 1.498(6) . ?
C16B C17B 1.400(5) . ?
C16B C21B 1.509(5) . ?
C17A C18A 1.383(6) . ?
C17A H17A 0.9300 . ?
C17B C18B 1.371(6) . ?
C17B H17B 0.9300 . ?
C18A C19A 1.369(6) . ?
C18A C22A 1.520(5) . ?
C18B C19B 1.386(6) . ?
C18B C22B 1.512(5) . ?
C19A C20A 1.399(5) . ?
C19A H19A 0.9300 . ?
C19B C20B 1.394(4) . ?
C19B H19B 0.9300 . ?
C20A C23A 1.506(5) . ?
C20B C23B 1.500(5) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24A N3A 1.355(4) . ?
C24A N4A 1.363(4) . ?
C24A Cu1A 1.873(3) . ?
C24B N4B 1.357(3) . ?
C24B N3B 1.359(3) . ?
C24B Cu1B 1.883(3) . ?
C25A C26A 1.347(5) . ?
C25A N3A 1.393(4) . ?
C25A H25A 0.9300 . ?
C25B C26B 1.340(4) . ?
C25B N3B 1.387(4) . ?
C25B H25B 0.9300 . ?
C26A N4A 1.388(4) . ?
C26A H26A 0.9300 . ?
C26B N4B 1.381(3) . ?
C26B H26B 0.9300 . ?
C27A C32A 1.393(4) . ?
C27A C28A 1.399(4) . ?
C27A N3A 1.444(4) . ?
C27B C32B 1.393(4) . ?
C27B C28B 1.398(4) . ?
C27B N3B 1.440(3) . ?
C28A C29A 1.390(5) . ?
C28A C33A 1.518(6) . ?
C28B C29B 1.392(4) . ?
C28B C33B 1.519(4) . ?
C29A C30A 1.379(6) . ?
C29A H29A 0.9300 . ?
C29B C30B 1.375(6) . ?
C29B H29B 0.9300 . ?
C30A C31A 1.380(5) . ?
C30A H30A 0.9300 . ?
C30B C31B 1.371(6) . ?
C30B H30B 0.9300 . ?
C31A C32A 1.392(4) . ?
C31A H31A 0.9300 . ?
C31B C32B 1.397(4) . ?
C31B H31B 0.9300 . ?
C32A C36A 1.521(4) . ?
C32B C36B 1.521(4) . ?
C33A C34A 1.522(7) . ?
C33A C35A 1.528(6) . ?
C33A H33A 0.9800 . ?
C33B C35B 1.515(6) . ?
C33B C34B 1.521(5) . ?
C33B H33B 0.9800 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36A C37A 1.509(6) . ?
C36A C38A 1.521(5) . ?
C36A H36A 0.9800 . ?
C36B C37B 1.521(5) . ?
C36B C38B 1.523(4) . ?
C36B H36B 0.9800 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39A C40A 1.398(4) . ?
C39A C44A 1.400(4) . ?
C39A N4A 1.446(4) . ?
C39B C40B 1.392(4) . ?
C39B C44B 1.401(4) . ?
C39B N4B 1.441(3) . ?
C40A C41A 1.390(5) . ?
C40A C45A 1.527(5) . ?
C40B C41B 1.399(4) . ?
C40B C45B 1.513(4) . ?
C41A C42A 1.371(6) . ?
C41A H41A 0.9300 . ?
C41B C42B 1.380(5) . ?
C41B H41B 0.9300 . ?
C42A C43A 1.384(5) . ?
C42A H42A 0.9300 . ?
C42B C43B 1.374(4) . ?
C42B H42B 0.9300 . ?
C43A C44A 1.388(5) . ?
C43A H43A 0.9300 . ?
C43B C44B 1.398(4) . ?
C43B H43B 0.9300 . ?
C44A C48A 1.522(4) . ?
C44B C48B 1.521(4) . ?
C45A C46A 1.530(5) . ?
C45A C47A 1.531(5) . ?
C45A H45A 0.9800 . ?
C45B C47B 1.518(5) . ?
C45B C46B 1.524(5) . ?
C45B H45B 0.9800 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48A C50A 1.502(5) . ?
C48A C49A 1.532(6) . ?
C48A H48A 0.9800 . ?
C48B C49B 1.518(5) . ?
C48B C50B 1.526(5) . ?
C48B H48B 0.9800 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
O1A Cu1A 2.055(2) . ?
O1B Cu1B 2.028(2) . ?
O2A Cu1A 2.005(2) . ?
O2B Cu1B 2.066(2) . ?
B1A F3A 1.3764(9) . ?
B1A F1A 1.3775(9) . ?
B1A F4A 1.3777(10) . ?
B1A F2A 1.3793(11) . ?
B1B F4B 1.3770(10) . ?
B1B F1B 1.3778(10) . ?
B1B F2B 1.3781(10) . ?
B1B F3B 1.3785(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
N2A C1A N1A 110.2(3) . . ?
N2A C1A H1A 124.9 . . ?
N1A C1A H1A 124.9 . . ?
N2B C1B N1B 110.3(2) . . ?
N2B C1B H1B 124.8 . . ?
N1B C1B H1B 124.8 . . ?
O1A C2A N1A 122.1(3) . . ?
O1A C2A C3A 132.5(3) . . ?
N1A C2A C3A 105.4(2) . . ?
O1B C2B N1B 122.2(2) . . ?
O1B C2B C3B 132.5(3) . . ?
N1B C2B C3B 105.4(2) . . ?
C4A C3A C2A 124.4(3) . . ?
C4A C3A N2A 129.9(3) . . ?
C2A C3A N2A 105.6(2) . . ?
C2B C3B N2B 106.1(2) . . ?
C2B C3B C4B 124.9(2) . . ?
N2B C3B C4B 129.0(2) . . ?
O2A C4A C3A 120.2(3) . . ?
O2A C4A C5A 117.3(3) . . ?
C3A C4A C5A 122.5(3) . . ?
O2B C4B C3B 119.4(2) . . ?
O2B C4B C5B 117.7(2) . . ?
C3B C4B C5B 122.9(2) . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C7A C6A C11A 122.7(3) . . ?
C7A C6A N1A 119.4(3) . . ?
C11A C6A N1A 117.8(3) . . ?
C11B C6B C7B 122.5(3) . . ?
C11B C6B N1B 118.8(3) . . ?
C7B C6B N1B 118.7(3) . . ?
C6A C7A C8A 117.0(4) . . ?
C6A C7A C12A 121.9(3) . . ?
C8A C7A C12A 121.1(4) . . ?
C8B C7B C6B 117.7(3) . . ?
C8B C7B C12B 120.9(3) . . ?
C6B C7B C12B 121.4(3) . . ?
C9A C8A C7A 122.4(4) . . ?
C9A C8A H8A 118.8 . . ?
C7A C8A H8A 118.8 . . ?
C9B C8B C7B 122.1(3) . . ?
C9B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
C8A C9A C10A 118.8(3) . . ?
C8A C9A C13A 120.7(4) . . ?
C10A C9A C13A 120.6(5) . . ?
C8B C9B C10B 118.6(3) . . ?
C8B C9B C13B 120.3(4) . . ?
C10B C9B C13B 121.1(4) . . ?
C9A C10A C11A 121.5(4) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C9B C10B C11B 121.9(3) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C6A C11A C10A 117.5(4) . . ?
C6A C11A C14A 120.9(3) . . ?
C10A C11A C14A 121.5(4) . . ?
C6B C11B C10B 117.2(3) . . ?
C6B C11B C14B 121.0(3) . . ?
C10B C11B C14B 121.8(4) . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9A C13A H13A 109.5 . . ?
C9A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C9A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C9B C13B H13D 109.5 . . ?
C9B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C9B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16A C15A C20A 123.9(3) . . ?
C16A C15A N2A 119.2(3) . . ?
C20A C15A N2A 116.9(3) . . ?
C16B C15B C20B 123.6(3) . . ?
C16B C15B N2B 117.9(3) . . ?
C20B C15B N2B 118.4(3) . . ?
C15A C16A C17A 116.4(3) . . ?
C15A C16A C21A 122.3(3) . . ?
C17A C16A C21A 121.3(3) . . ?
C15B C16B C17B 116.5(3) . . ?
C15B C16B C21B 122.2(3) . . ?
C17B C16B C21B 121.2(3) . . ?
C18A C17A C16A 121.7(3) . . ?
C18A C17A H17A 119.2 . . ?
C16A C17A H17A 119.2 . . ?
C18B C17B C16B 121.9(3) . . ?
C18B C17B H17B 119.0 . . ?
C16B C17B H17B 119.0 . . ?
C19A C18A C17A 119.5(3) . . ?
C19A C18A C22A 120.3(4) . . ?
C17A C18A C22A 120.1(4) . . ?
C17B C18B C19B 119.5(3) . . ?
C17B C18B C22B 121.2(4) . . ?
C19B C18B C22B 119.3(4) . . ?
C18A C19A C20A 121.7(4) . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A H19A 119.1 . . ?
C18B C19B C20B 121.5(4) . . ?
C18B C19B H19B 119.3 . . ?
C20B C19B H19B 119.3 . . ?
C15A C20A C19A 116.8(3) . . ?
C15A C20A C23A 123.2(3) . . ?
C19A C20A C23A 120.0(3) . . ?
C15B C20B C19B 116.9(3) . . ?
C15B C20B C23B 122.3(3) . . ?
C19B C20B C23B 120.8(3) . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N3A C24A N4A 103.7(2) . . ?
N3A C24A Cu1A 127.5(2) . . ?
N4A C24A Cu1A 128.7(2) . . ?
N4B C24B N3B 103.1(2) . . ?
N4B C24B Cu1B 127.64(19) . . ?
N3B C24B Cu1B 129.25(19) . . ?
C26A C25A N3A 106.1(3) . . ?
C26A C25A H25A 126.9 . . ?
N3A C25A H25A 126.9 . . ?
C26B C25B N3B 107.0(2) . . ?
C26B C25B H25B 126.5 . . ?
N3B C25B H25B 126.5 . . ?
C25A C26A N4A 106.9(3) . . ?
C25A C26A H26A 126.5 . . ?
N4A C26A H26A 126.5 . . ?
C25B C26B N4B 106.0(2) . . ?
C25B C26B H26B 127.0 . . ?
N4B C26B H26B 127.0 . . ?
C32A C27A C28A 122.9(3) . . ?
C32A C27A N3A 118.8(2) . . ?
C28A C27A N3A 118.3(3) . . ?
C32B C27B C28B 123.7(3) . . ?
C32B C27B N3B 116.9(3) . . ?
C28B C27B N3B 119.3(2) . . ?
C29A C28A C27A 117.0(3) . . ?
C29A C28A C33A 120.8(3) . . ?
C27A C28A C33A 122.1(3) . . ?
C29B C28B C27B 116.5(3) . . ?
C29B C28B C33B 121.4(3) . . ?
C27B C28B C33B 122.1(3) . . ?
C30A C29A C28A 121.5(3) . . ?
C30A C29A H29A 119.3 . . ?
C28A C29A H29A 119.3 . . ?
C30B C29B C28B 121.1(3) . . ?
C30B C29B H29B 119.4 . . ?
C28B C29B H29B 119.4 . . ?
C29A C30A C31A 120.3(3) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C31B C30B C29B 120.8(3) . . ?
C31B C30B H30B 119.6 . . ?
C29B C30B H30B 119.6 . . ?
C30A C31A C32A 120.8(3) . . ?
C30A C31A H31A 119.6 . . ?
C32A C31A H31A 119.6 . . ?
C30B C31B C32B 121.0(3) . . ?
C30B C31B H31B 119.5 . . ?
C32B C31B H31B 119.5 . . ?
C31A C32A C27A 117.6(3) . . ?
C31A C32A C36A 119.9(3) . . ?
C27A C32A C36A 122.5(3) . . ?
C27B C32B C31B 116.7(3) . . ?
C27B C32B C36B 122.7(3) . . ?
C31B C32B C36B 120.6(3) . . ?
C28A C33A C34A 110.1(3) . . ?
C28A C33A C35A 111.3(4) . . ?
C34A C33A C35A 111.8(4) . . ?
C28A C33A H33A 107.8 . . ?
C34A C33A H33A 107.8 . . ?
C35A C33A H33A 107.8 . . ?
C35B C33B C28B 111.4(3) . . ?
C35B C33B C34B 111.3(4) . . ?
C28B C33B C34B 112.2(3) . . ?
C35B C33B H33B 107.2 . . ?
C28B C33B H33B 107.2 . . ?
C34B C33B H33B 107.2 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C37A C36A C38A 111.5(4) . . ?
C37A C36A C32A 111.5(3) . . ?
C38A C36A C32A 110.1(3) . . ?
C37A C36A H36A 107.8 . . ?
C38A C36A H36A 107.8 . . ?
C32A C36A H36A 107.8 . . ?
C32B C36B C37B 111.9(3) . . ?
C32B C36B C38B 110.5(3) . . ?
C37B C36B C38B 111.6(3) . . ?
C32B C36B H36B 107.6 . . ?
C37B C36B H36B 107.6 . . ?
C38B C36B H36B 107.6 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C40A C39A C44A 123.1(3) . . ?
C40A C39A N4A 119.3(3) . . ?
C44A C39A N4A 117.6(3) . . ?
C40B C39B C44B 123.2(3) . . ?
C40B C39B N4B 118.4(2) . . ?
C44B C39B N4B 118.4(2) . . ?
C41A C40A C39A 116.9(3) . . ?
C41A C40A C45A 121.1(3) . . ?
C39A C40A C45A 122.0(3) . . ?
C39B C40B C41B 117.0(3) . . ?
C39B C40B C45B 121.5(3) . . ?
C41B C40B C45B 121.4(3) . . ?
C42A C41A C40A 121.3(3) . . ?
C42A C41A H41A 119.4 . . ?
C40A C41A H41A 119.4 . . ?
C42B C41B C40B 121.1(3) . . ?
C42B C41B H41B 119.4 . . ?
C40B C41B H41B 119.4 . . ?
C41A C42A C43A 120.7(3) . . ?
C41A C42A H42A 119.6 . . ?
C43A C42A H42A 119.6 . . ?
C43B C42B C41B 120.6(3) . . ?
C43B C42B H42B 119.7 . . ?
C41B C42B H42B 119.7 . . ?
C42A C43A C44A 120.7(3) . . ?
C42A C43A H43A 119.6 . . ?
C44A C43A H43A 119.6 . . ?
C42B C43B C44B 121.0(3) . . ?
C42B C43B H43B 119.5 . . ?
C44B C43B H43B 119.5 . . ?
C43A C44A C39A 117.2(3) . . ?
C43A C44A C48A 121.1(3) . . ?
C39A C44A C48A 121.8(3) . . ?
C43B C44B C39B 117.1(3) . . ?
C43B C44B C48B 121.0(3) . . ?
C39B C44B C48B 121.9(2) . . ?
C40A C45A C46A 111.0(3) . . ?
C40A C45A C47A 112.1(3) . . ?
C46A C45A C47A 109.0(3) . . ?
C40A C45A H45A 108.2 . . ?
C46A C45A H45A 108.2 . . ?
C47A C45A H45A 108.2 . . ?
C40B C45B C47B 110.9(3) . . ?
C40B C45B C46B 111.7(3) . . ?
C47B C45B C46B 111.6(3) . . ?
C40B C45B H45B 107.5 . . ?
C47B C45B H45B 107.5 . . ?
C46B C45B H45B 107.5 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C50A C48A C44A 113.5(3) . . ?
C50A C48A C49A 113.7(4) . . ?
C44A C48A C49A 111.3(3) . . ?
C50A C48A H48A 105.8 . . ?
C44A C48A H48A 105.8 . . ?
C49A C48A H48A 105.8 . . ?
C49B C48B C44B 109.6(3) . . ?
C49B C48B C50B 112.1(3) . . ?
C44B C48B C50B 112.4(3) . . ?
C49B C48B H48B 107.5 . . ?
C44B C48B H48B 107.5 . . ?
C50B C48B H48B 107.5 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C1A N1A C2A 109.2(2) . . ?
C1A N1A C6A 126.8(3) . . ?
C2A N1A C6A 123.7(2) . . ?
C1B N1B C2B 109.1(2) . . ?
C1B N1B C6B 124.7(2) . . ?
C2B N1B C6B 126.2(2) . . ?
C1A N2A C3A 109.6(2) . . ?
C1A N2A C15A 123.2(2) . . ?
C3A N2A C15A 127.2(2) . . ?
C1B N2B C3B 109.1(2) . . ?
C1B N2B C15B 122.9(2) . . ?
C3B N2B C15B 127.8(2) . . ?
C24A N3A C25A 111.8(2) . . ?
C24A N3A C27A 123.8(2) . . ?
C25A N3A C27A 124.4(2) . . ?
C24B N3B C25B 111.4(2) . . ?
C24B N3B C27B 123.4(2) . . ?
C25B N3B C27B 124.5(2) . . ?
C24A N4A C26A 111.4(2) . . ?
C24A N4A C39A 123.5(2) . . ?
C26A N4A C39A 125.0(2) . . ?
C24B N4B C26B 112.4(2) . . ?
C24B N4B C39B 123.2(2) . . ?
C26B N4B C39B 124.3(2) . . ?
C2A O1A Cu1A 120.51(19) . . ?
C2B O1B Cu1B 121.99(18) . . ?
C4A O2A Cu1A 131.99(19) . . ?
C4B O2B Cu1B 131.56(18) . . ?
C24A Cu1A O2A 145.54(10) . . ?
C24A Cu1A O1A 124.19(10) . . ?
O2A Cu1A O1A 90.06(8) . . ?
C24B Cu1B O1B 134.43(10) . . ?
C24B Cu1B O2B 136.19(10) . . ?
O1B Cu1B O2B 89.20(8) . . ?
F3A B1A F1A 109.43(9) . . ?
F3A B1A F4A 109.87(9) . . ?
F1A B1A F4A 109.31(9) . . ?
F3A B1A F2A 109.33(9) . . ?
F1A B1A F2A 109.48(9) . . ?
F4A B1A F2A 109.40(9) . . ?
F4B B1B F1B 109.59(9) . . ?
F4B B1B F2B 109.56(9) . . ?
F1B B1B F2B 109.55(9) . . ?
F4B B1B F3B 109.47(9) . . ?
F1B B1B F3B 109.27(9) . . ?
F2B B1B F3B 109.38(9) . . ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
