# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_S1
_database_code_depnum_ccdc_archive 'CCDC 2006226'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 Cu N4 P2 S, B F4'
_chemical_formula_sum            'C48 H36 B Cu F4 N4 P2 S'
_chemical_formula_weight         913.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   21.6622(4)
_cell_length_b                   12.6198(2)
_cell_length_c                   17.6104(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4610(10)
_cell_angle_gamma                90
_cell_volume                     4681.95(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.76

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46415
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         30.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13788
_reflns_number_gt                10579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+2.6639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13788
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24066(2) 0.26644(2) 0.50885(2) 0.02512(6) Uani 1 1 d . . . . .
N1 N 0.15439(6) 0.19872(11) 0.51544(8) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.10045(8) 0.19327(15) 0.46034(10) 0.0322(4) Uani 1 1 d . . . . .
H00K H 0.099920 0.221488 0.410177 0.039 Uiso 1 1 calc R U . . .
C3 C 0.04498(9) 0.14827(16) 0.47278(12) 0.0391(4) Uani 1 1 d . . . . .
H00R H 0.007849 0.144643 0.431653 0.047 Uiso 1 1 calc R U . . .
C4 C 0.04485(9) 0.10917(17) 0.54559(13) 0.0412(4) Uani 1 1 d . . . . .
H00T H 0.007343 0.079019 0.555605 0.049 Uiso 1 1 calc R U . . .
C5 C 0.10039(8) 0.11417(14) 0.60478(11) 0.0326(4) Uani 1 1 d . . . . .
C6 C 0.21886(8) 0.13223(13) 0.72310(10) 0.0280(3) Uani 1 1 d . . . . .
C7 C 0.27761(9) 0.13800(14) 0.77674(10) 0.0321(4) Uani 1 1 d . . . . .
H00N H 0.282076 0.115503 0.829215 0.039 Uiso 1 1 calc R U . . .
C8 C 0.32862(9) 0.17691(15) 0.75177(10) 0.0326(4) Uani 1 1 d . . . . .
H00L H 0.369403 0.179632 0.786370 0.039 Uiso 1 1 calc R U . . .
C9 C 0.31994(8) 0.21238(14) 0.67509(10) 0.0307(3) Uani 1 1 d . . . . .
H00F H 0.355569 0.240249 0.658940 0.037 Uiso 1 1 calc R U . . .
N10 N 0.26432(6) 0.20930(11) 0.62322(8) 0.0252(3) Uani 1 1 d . . . . .
C11 C 0.21416(7) 0.16747(12) 0.64662(9) 0.0234(3) Uani 1 1 d . . . . .
C12 C 0.15455(7) 0.15992(12) 0.58719(9) 0.0245(3) Uani 1 1 d . . . . .
C3' C 0.10560(9) 0.07617(17) 0.68337(12) 0.0414(5) Uani 1 1 d . . . . .
N2 N 0.05883(9) 0.0299(2) 0.70879(13) 0.0651(7) Uani 1 1 d . . . . .
S1 S 0.08797(3) 0.00360(8) 0.80056(5) 0.0801(3) Uani 1 1 d . . . . .
N5 N 0.15932(9) 0.04961(18) 0.81126(11) 0.0545(5) Uani 1 1 d . . . . .
C4' C 0.16286(9) 0.08679(16) 0.74122(12) 0.0379(4) Uani 1 1 d . . . . .
P1 P 0.29818(2) 0.18441(3) 0.43441(2) 0.02426(9) Uani 1 1 d . . . . .
C21 C 0.37429(8) 0.25024(13) 0.44136(10) 0.0262(3) Uani 1 1 d . . . . .
C22 C 0.38323(9) 0.32214(15) 0.38553(11) 0.0351(4) Uani 1 1 d . . . . .
H00S H 0.350928 0.332090 0.339323 0.042 Uiso 1 1 calc R U . . .
C23 C 0.43938(11) 0.37993(18) 0.39684(13) 0.0464(5) Uani 1 1 d . . . . .
H012 H 0.445351 0.428840 0.358166 0.056 Uiso 1 1 calc R U . . .
C24 C 0.48639(10) 0.36643(18) 0.46401(14) 0.0460(5) Uani 1 1 d . . . . .
H014 H 0.524806 0.405513 0.471258 0.055 Uiso 1 1 calc R U . . .
C25 C 0.47766(9) 0.29629(17) 0.52059(12) 0.0391(4) Uani 1 1 d . . . . .
H00X H 0.509767 0.287789 0.567173 0.047 Uiso 1 1 calc R U . . .
C26 C 0.42198(8) 0.23817(15) 0.50944(10) 0.0318(4) Uani 1 1 d . . . . .
H00M H 0.416203 0.189678 0.548456 0.038 Uiso 1 1 calc R U . . .
C31 C 0.32073(9) 0.04681(13) 0.45970(10) 0.0309(3) Uani 1 1 d . . . . .
C32 C 0.37792(11) 0.00341(16) 0.45174(12) 0.0421(4) Uani 1 1 d . . . . .
H016 H 0.407799 0.046580 0.434318 0.050 Uiso 1 1 calc R U . . .
C33 C 0.39170(14) -0.10317(19) 0.46918(14) 0.0579(6) Uani 1 1 d . . . . .
H01E H 0.430986 -0.132192 0.464029 0.069 Uiso 1 1 calc R U . . .
C34 C 0.34836(17) -0.16601(18) 0.49381(14) 0.0656(8) Uani 1 1 d . . . . .
H01I H 0.357645 -0.238595 0.505459 0.079 Uiso 1 1 calc R U . . .
C35 C 0.29178(16) -0.12424(18) 0.50161(14) 0.0602(7) Uani 1 1 d . . . . .
H01B H 0.261969 -0.168209 0.518477 0.072 Uiso 1 1 calc R U . . .
C36 C 0.27755(12) -0.01748(16) 0.48497(11) 0.0424(5) Uani 1 1 d . . . . .
H013 H 0.238363 0.011006 0.490955 0.051 Uiso 1 1 calc R U . . .
C41 C 0.26281(8) 0.17559(14) 0.33002(9) 0.0276(3) Uani 1 1 d . . . . .
C42 C 0.20283(10) 0.2174(2) 0.30078(12) 0.0449(5) Uani 1 1 d . . . . .
H010 H 0.181457 0.252316 0.335033 0.054 Uiso 1 1 calc R U . . .
C43 C 0.17354(11) 0.2088(2) 0.22185(13) 0.0589(7) Uani 1 1 d . . . . .
H01G H 0.132422 0.237733 0.202308 0.071 Uiso 1 1 calc R U . . .
C44 C 0.20451(11) 0.1581(2) 0.17225(12) 0.0503(6) Uani 1 1 d . . . . .
H01C H 0.184504 0.151739 0.118393 0.060 Uiso 1 1 calc R U . . .
C45 C 0.26442(10) 0.11641(17) 0.20019(11) 0.0396(4) Uani 1 1 d . . . . .
H00Y H 0.285488 0.081585 0.165580 0.048 Uiso 1 1 calc R U . . .
C46 C 0.29380(9) 0.12533(14) 0.27862(10) 0.0309(3) Uani 1 1 d . . . . .
H00J H 0.335193 0.097190 0.297598 0.037 Uiso 1 1 calc R U . . .
P2 P 0.23850(2) 0.44583(3) 0.50317(2) 0.02713(9) Uani 1 1 d . . . . .
C51 C 0.24886(11) 0.49854(14) 0.41032(11) 0.0394(4) Uani 1 1 d . . . . .
C52 C 0.20068(17) 0.4805(2) 0.34467(13) 0.0727(9) Uani 1 1 d . . . . .
H01L H 0.162523 0.446765 0.349274 0.087 Uiso 1 1 calc R U . . .
C53 C 0.2086(2) 0.5124(3) 0.27180(15) 0.1012(15) Uani 1 1 d . . . . .
H01Q H 0.175428 0.500635 0.226732 0.121 Uiso 1 1 calc R U . . .
C54 C 0.2632(2) 0.5601(2) 0.26432(16) 0.0882(12) Uani 1 1 d . . . . .
H01P H 0.268065 0.581085 0.214227 0.106 Uiso 1 1 calc R U . . .
C55 C 0.31120(17) 0.5777(2) 0.32882(17) 0.0689(8) Uani 1 1 d . . . . .
H01H H 0.349387 0.610717 0.323522 0.083 Uiso 1 1 calc R U . . .
C56 C 0.30397(13) 0.54715(16) 0.40254(14) 0.0490(5) Uani 1 1 d . . . . .
H019 H 0.337164 0.559941 0.447393 0.059 Uiso 1 1 calc R U . . .
C61 C 0.30256(8) 0.50783(13) 0.57513(9) 0.0278(3) Uani 1 1 d . . . . .
C62 C 0.36103(9) 0.45630(14) 0.59280(11) 0.0344(4) Uani 1 1 d . . . . .
H00C H 0.365581 0.390389 0.568620 0.041 Uiso 1 1 calc R U . . .
C63 C 0.41261(10) 0.49967(17) 0.64506(12) 0.0404(4) Uani 1 1 d . . . . .
H018 H 0.452239 0.463740 0.656619 0.049 Uiso 1 1 calc R U . . .
C64 C 0.40614(10) 0.59540(18) 0.68025(12) 0.0435(5) Uani 1 1 d . . . . .
H015 H 0.441571 0.626167 0.715438 0.052 Uiso 1 1 calc R U . . .
C65 C 0.34816(11) 0.64653(16) 0.66435(12) 0.0431(5) Uani 1 1 d . . . . .
H011 H 0.343790 0.711802 0.689462 0.052 Uiso 1 1 calc R U . . .
C66 C 0.29638(9) 0.60357(15) 0.61219(11) 0.0346(4) Uani 1 1 d . . . . .
H00P H 0.256688 0.639273 0.601653 0.041 Uiso 1 1 calc R U . . .
C71 C 0.16772(9) 0.51427(16) 0.51700(11) 0.0358(4) Uani 1 1 d . . . . .
C72 C 0.15150(13) 0.6158(2) 0.48779(15) 0.0556(6) Uani 1 1 d . . . . .
H01D H 0.175476 0.649678 0.455938 0.067 Uiso 1 1 calc R U . . .
C73 C 0.13171(10) 0.4667(2) 0.56308(13) 0.0472(5) Uani 1 1 d . . . . .
H01A H 0.142283 0.397527 0.583278 0.057 Uiso 1 1 calc R U . . .
C74 C 0.08021(13) 0.5196(3) 0.57984(18) 0.0704(8) Uani 1 1 d . . . . .
H01O H 0.055862 0.486307 0.611493 0.085 Uiso 1 1 calc R U . . .
C75 C 0.06436(14) 0.6182(3) 0.5516(2) 0.0785(10) Uani 1 1 d . . . . .
H01J H 0.028956 0.653529 0.563209 0.094 Uiso 1 1 calc R U . . .
C76 C 0.09956(15) 0.6672(2) 0.50592(19) 0.0753(9) Uani 1 1 d . . . . .
H01K H 0.088470 0.736603 0.486563 0.090 Uiso 1 1 calc R U . . .
B1 B 0.000000 0.2971(4) 0.250000 0.0503(8) Uani 1 2 d S T P . .
F1 F -0.01066(12) 0.2350(3) 0.30639(15) 0.1501(13) Uani 1 1 d . . . . .
F2 F 0.05332(12) 0.3523(2) 0.28015(19) 0.1403(11) Uani 1 1 d . . . . .
B2 B 0.500000 0.2532(3) 0.750000 0.0447(8) Uani 1 2 d S T P . .
F3 F 0.46640(7) 0.19081(14) 0.69061(9) 0.0692(4) Uani 1 1 d . . . . .
F4 F 0.54222(7) 0.31705(14) 0.72181(10) 0.0676(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0827(14) . y
Cu1 N10 2.0877(14) . y
Cu1 P1 2.2588(4) . y
Cu1 P2 2.2662(5) . y
N1 C2 1.336(2) . ?
N1 C12 1.354(2) . ?
C2 C3 1.392(3) . ?
C2 H00K 0.9500 . ?
C3 C4 1.375(3) . ?
C3 H00R 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H00T 0.9500 . ?
C5 C12 1.405(2) . ?
C5 C3' 1.444(3) . ?
C6 C7 1.399(2) . ?
C6 C11 1.399(2) . ?
C6 C4' 1.443(2) . ?
C7 C8 1.372(2) . ?
C7 H00N 0.9500 . ?
C8 C9 1.393(2) . ?
C8 H00L 0.9500 . ?
C9 N10 1.332(2) . ?
C9 H00F 0.9500 . ?
N10 C11 1.356(2) . ?
C11 C12 1.464(2) . ?
C3' N2 1.333(2) . ?
C3' C4' 1.416(3) . ?
N2 S1 1.627(2) . ?
S1 N5 1.620(2) . ?
N5 C4' 1.338(2) . ?
P1 C41 1.8230(17) . ?
P1 C21 1.8247(17) . ?
P1 C31 1.8306(18) . ?
C21 C22 1.384(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.392(3) . ?
C22 H00S 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H012 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H014 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H00X 0.9500 . ?
C26 H00M 0.9500 . ?
C31 C36 1.388(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.396(3) . ?
C32 H016 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H01E 0.9500 . ?
C34 C35 1.370(4) . ?
C34 H01I 0.9500 . ?
C35 C36 1.398(3) . ?
C35 H01B 0.9500 . ?
C36 H013 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.398(2) . ?
C42 C43 1.391(3) . ?
C42 H010 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H01G 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H01C 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H00Y 0.9500 . ?
C46 H00J 0.9500 . ?
P2 C61 1.8235(18) . ?
P2 C71 1.8249(19) . ?
P2 C51 1.8267(18) . ?
C51 C56 1.377(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.393(4) . ?
C52 H01L 0.9500 . ?
C53 C54 1.362(5) . ?
C53 H01Q 0.9500 . ?
C54 C55 1.367(5) . ?
C54 H01P 0.9500 . ?
C55 C56 1.398(3) . ?
C55 H01H 0.9500 . ?
C56 H019 0.9500 . ?
C61 C62 1.393(3) . ?
C61 C66 1.394(2) . ?
C62 C63 1.384(3) . ?
C62 H00C 0.9500 . ?
C63 C64 1.380(3) . ?
C63 H018 0.9500 . ?
C64 C65 1.381(3) . ?
C64 H015 0.9500 . ?
C65 C66 1.384(3) . ?
C65 H011 0.9500 . ?
C66 H00P 0.9500 . ?
C71 C73 1.387(3) . ?
C71 C72 1.395(3) . ?
C72 C76 1.399(4) . ?
C72 H01D 0.9500 . ?
C73 C74 1.390(3) . ?
C73 H01A 0.9500 . ?
C74 C75 1.354(5) . ?
C74 H01O 0.9500 . ?
C75 C76 1.377(5) . ?
C75 H01J 0.9500 . ?
C76 H01K 0.9500 . ?
B1 F1 1.327(3) 2 ?
B1 F1 1.327(3) . ?
B1 F2 1.347(3) . ?
B1 F2 1.347(3) 2 ?
B2 F3 1.374(3) . ?
B2 F3 1.375(3) 2_656 ?
B2 F4 1.394(3) . ?
B2 F4 1.394(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N10 80.01(5) . . y
N1 Cu1 P1 117.88(4) . . y
N10 Cu1 P1 110.91(4) . . y
N1 Cu1 P2 113.75(4) . . y
N10 Cu1 P2 112.67(4) . . y
P1 Cu1 P2 116.151(17) . . y
C2 N1 C12 118.10(14) . . ?
C2 N1 Cu1 128.71(12) . . ?
C12 N1 Cu1 113.13(10) . . ?
N1 C2 C3 123.23(17) . . ?
N1 C2 H00K 118.4 . . ?
C3 C2 H00K 118.4 . . ?
C4 C3 C2 118.87(17) . . ?
C4 C3 H00R 120.6 . . ?
C2 C3 H00R 120.6 . . ?
C3 C4 C5 119.40(17) . . ?
C3 C4 H00T 120.3 . . ?
C5 C4 H00T 120.3 . . ?
C4 C5 C12 118.17(16) . . ?
C4 C5 C3' 124.14(17) . . ?
C12 C5 C3' 117.69(16) . . ?
C7 C6 C11 118.96(15) . . ?
C7 C6 C4' 123.42(15) . . ?
C11 C6 C4' 117.55(15) . . ?
C8 C7 C6 118.44(16) . . ?
C8 C7 H00N 120.8 . . ?
C6 C7 H00N 120.8 . . ?
C7 C8 C9 119.26(16) . . ?
C7 C8 H00L 120.4 . . ?
C9 C8 H00L 120.4 . . ?
N10 C9 C8 123.48(16) . . ?
N10 C9 H00F 118.3 . . ?
C8 C9 H00F 118.3 . . ?
C9 N10 C11 117.63(14) . . ?
C9 N10 Cu1 129.13(11) . . ?
C11 N10 Cu1 113.18(10) . . ?
N10 C11 C6 122.17(15) . . ?
N10 C11 C12 116.36(14) . . ?
C6 C11 C12 121.46(14) . . ?
N1 C12 C5 122.22(15) . . ?
N1 C12 C11 116.99(14) . . ?
C5 C12 C11 120.79(15) . . ?
N2 C3' C4' 113.98(18) . . ?
N2 C3' C5 124.82(19) . . ?
C4' C3' C5 121.19(16) . . ?
C3' N2 S1 105.88(16) . . ?
N5 S1 N2 100.44(9) . . ?
C4' N5 S1 106.04(15) . . ?
N5 C4' C3' 113.66(17) . . ?
N5 C4' C6 125.07(18) . . ?
C3' C4' C6 121.27(16) . . ?
C41 P1 C21 104.86(8) . . ?
C41 P1 C31 102.30(8) . . ?
C21 P1 C31 103.28(8) . . ?
C41 P1 Cu1 117.01(6) . . ?
C21 P1 Cu1 111.36(5) . . ?
C31 P1 Cu1 116.46(6) . . ?
C22 C21 C26 118.89(16) . . ?
C22 C21 P1 121.63(14) . . ?
C26 C21 P1 118.96(13) . . ?
C21 C22 C23 120.26(19) . . ?
C21 C22 H00S 119.9 . . ?
C23 C22 H00S 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H012 119.9 . . ?
C22 C23 H012 119.9 . . ?
C25 C24 C23 120.05(19) . . ?
C25 C24 H014 120.0 . . ?
C23 C24 H014 120.0 . . ?
C24 C25 C26 119.91(19) . . ?
C24 C25 H00X 120.0 . . ?
C26 C25 H00X 120.0 . . ?
C25 C26 C21 120.62(18) . . ?
C25 C26 H00M 119.7 . . ?
C21 C26 H00M 119.7 . . ?
C36 C31 C32 118.99(18) . . ?
C36 C31 P1 118.10(15) . . ?
C32 C31 P1 122.86(15) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H016 119.8 . . ?
C33 C32 H016 119.8 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H01E 120.1 . . ?
C32 C33 H01E 120.1 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H01I 119.9 . . ?
C33 C34 H01I 119.9 . . ?
C34 C35 C36 120.6(2) . . ?
C34 C35 H01B 119.7 . . ?
C36 C35 H01B 119.7 . . ?
C31 C36 C35 119.9(2) . . ?
C31 C36 H013 120.0 . . ?
C35 C36 H013 120.0 . . ?
C42 C41 C46 118.81(17) . . ?
C42 C41 P1 119.28(14) . . ?
C46 C41 P1 121.89(13) . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 H010 119.6 . . ?
C43 C42 H010 119.6 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H01G 120.2 . . ?
C42 C43 H01G 120.2 . . ?
C43 C44 C45 120.50(19) . . ?
C43 C44 H01C 119.8 . . ?
C45 C44 H01C 119.8 . . ?
C44 C45 C46 120.02(19) . . ?
C44 C45 H00Y 120.0 . . ?
C46 C45 H00Y 120.0 . . ?
C45 C46 C41 120.29(18) . . ?
C45 C46 H00J 119.9 . . ?
C41 C46 H00J 119.9 . . ?
C61 P2 C71 103.37(8) . . ?
C61 P2 C51 103.51(9) . . ?
C71 P2 C51 103.25(10) . . ?
C61 P2 Cu1 113.17(6) . . ?
C71 P2 Cu1 118.45(7) . . ?
C51 P2 Cu1 113.43(6) . . ?
C56 C51 C52 119.5(2) . . ?
C56 C51 P2 122.77(17) . . ?
C52 C51 P2 117.52(18) . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 H01L 120.3 . . ?
C53 C52 H01L 120.3 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H01Q 119.6 . . ?
C52 C53 H01Q 119.6 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H01P 120.0 . . ?
C55 C54 H01P 120.0 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H01H 120.0 . . ?
C56 C55 H01H 120.0 . . ?
C51 C56 C55 120.2(3) . . ?
C51 C56 H019 119.9 . . ?
C55 C56 H019 119.9 . . ?
C62 C61 C66 118.77(17) . . ?
C62 C61 P2 117.40(13) . . ?
C66 C61 P2 123.82(14) . . ?
C63 C62 C61 121.01(17) . . ?
C63 C62 H00C 119.5 . . ?
C61 C62 H00C 119.5 . . ?
C64 C63 C62 119.61(19) . . ?
C64 C63 H018 120.2 . . ?
C62 C63 H018 120.2 . . ?
C63 C64 C65 120.05(19) . . ?
C63 C64 H015 120.0 . . ?
C65 C64 H015 120.0 . . ?
C64 C65 C66 120.63(18) . . ?
C64 C65 H011 119.7 . . ?
C66 C65 H011 119.7 . . ?
C65 C66 C61 119.91(18) . . ?
C65 C66 H00P 120.0 . . ?
C61 C66 H00P 120.0 . . ?
C73 C71 C72 119.1(2) . . ?
C73 C71 P2 118.53(16) . . ?
C72 C71 P2 122.20(18) . . ?
C71 C72 C76 119.3(3) . . ?
C71 C72 H01D 120.4 . . ?
C76 C72 H01D 120.4 . . ?
C71 C73 C74 120.3(2) . . ?
C71 C73 H01A 119.8 . . ?
C74 C73 H01A 119.8 . . ?
C75 C74 C73 120.7(3) . . ?
C75 C74 H01O 119.6 . . ?
C73 C74 H01O 119.6 . . ?
C74 C75 C76 120.0(3) . . ?
C74 C75 H01J 120.0 . . ?
C76 C75 H01J 120.0 . . ?
C75 C76 C72 120.6(3) . . ?
C75 C76 H01K 119.7 . . ?
C72 C76 H01K 119.7 . . ?
F1 B1 F1 107.6(5) 2 . ?
F1 B1 F2 108.51(18) 2 . ?
F1 B1 F2 107.03(19) . . ?
F1 B1 F2 107.03(19) 2 2 ?
F1 B1 F2 108.51(18) . 2 ?
F2 B1 F2 117.8(4) . 2 ?
F3 B2 F3 110.1(3) . 2_656 ?
F3 B2 F4 109.59(10) . . ?
F3 B2 F4 109.08(10) 2_656 . ?
F3 B2 F4 109.08(10) . 2_656 ?
F3 B2 F4 109.59(10) 2_656 2_656 ?
F4 B2 F4 109.4(3) . 2_656 ?

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
C12 N1 C2 C3 -1.1(3) . . . . ?
Cu1 N1 C2 C3 -178.02(14) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C12 0.3(3) . . . . ?
C3 C4 C5 C3' 179.6(2) . . . . ?
C11 C6 C7 C8 -0.8(3) . . . . ?
C4' C6 C7 C8 176.04(18) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
C7 C8 C9 N10 -1.1(3) . . . . ?
C8 C9 N10 C11 -1.2(3) . . . . ?
C8 C9 N10 Cu1 175.90(14) . . . . ?
C9 N10 C11 C6 2.6(2) . . . . ?
Cu1 N10 C11 C6 -175.03(12) . . . . ?
C9 N10 C11 C12 -176.81(15) . . . . ?
Cu1 N10 C11 C12 5.60(17) . . . . ?
C7 C6 C11 N10 -1.6(2) . . . . ?
C4' C6 C11 N10 -178.60(16) . . . . ?
C7 C6 C11 C12 177.78(15) . . . . ?
C4' C6 C11 C12 0.7(2) . . . . ?
C2 N1 C12 C5 0.4(2) . . . . ?
Cu1 N1 C12 C5 177.82(13) . . . . ?
C2 N1 C12 C11 -179.64(15) . . . . ?
Cu1 N1 C12 C11 -2.22(17) . . . . ?
C4 C5 C12 N1 0.0(3) . . . . ?
C3' C5 C12 N1 -179.42(17) . . . . ?
C4 C5 C12 C11 -179.99(17) . . . . ?
C3' C5 C12 C11 0.6(3) . . . . ?
N10 C11 C12 N1 -2.3(2) . . . . ?
C6 C11 C12 N1 178.31(15) . . . . ?
N10 C11 C12 C5 177.65(15) . . . . ?
C6 C11 C12 C5 -1.7(2) . . . . ?
C4 C5 C3' N2 1.4(4) . . . . ?
C12 C5 C3' N2 -179.2(2) . . . . ?
C4 C5 C3' C4' -178.0(2) . . . . ?
C12 C5 C3' C4' 1.4(3) . . . . ?
C4' C3' N2 S1 0.2(3) . . . . ?
C5 C3' N2 S1 -179.22(19) . . . . ?
C3' N2 S1 N5 0.3(2) . . . . ?
N2 S1 N5 C4' -0.8(2) . . . . ?
S1 N5 C4' C3' 1.0(3) . . . . ?
S1 N5 C4' C6 -177.92(17) . . . . ?
N2 C3' C4' N5 -0.8(3) . . . . ?
C5 C3' C4' N5 178.6(2) . . . . ?
N2 C3' C4' C6 178.1(2) . . . . ?
C5 C3' C4' C6 -2.4(3) . . . . ?
C7 C6 C4' N5 3.2(3) . . . . ?
C11 C6 C4' N5 -179.9(2) . . . . ?
C7 C6 C4' C3' -175.60(19) . . . . ?
C11 C6 C4' C3' 1.3(3) . . . . ?
C41 P1 C21 C22 29.64(16) . . . . ?
C31 P1 C21 C22 136.45(14) . . . . ?
Cu1 P1 C21 C22 -97.83(14) . . . . ?
C41 P1 C21 C26 -158.69(13) . . . . ?
C31 P1 C21 C26 -51.89(14) . . . . ?
Cu1 P1 C21 C26 73.84(14) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
P1 C21 C22 C23 172.72(16) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
P1 C21 C26 C25 -172.62(13) . . . . ?
C41 P1 C31 C36 -92.06(15) . . . . ?
C21 P1 C31 C36 159.21(14) . . . . ?
Cu1 P1 C31 C36 36.83(16) . . . . ?
C41 P1 C31 C32 85.37(16) . . . . ?
C21 P1 C31 C32 -23.36(17) . . . . ?
Cu1 P1 C31 C32 -145.75(14) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
P1 C31 C32 C33 -177.62(16) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
P1 C31 C36 C35 177.23(16) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C21 P1 C41 C42 -124.76(16) . . . . ?
C31 P1 C41 C42 127.72(17) . . . . ?
Cu1 P1 C41 C42 -0.82(18) . . . . ?
C21 P1 C41 C46 56.92(16) . . . . ?
C31 P1 C41 C46 -50.61(16) . . . . ?
Cu1 P1 C41 C46 -179.14(12) . . . . ?
C46 C41 C42 C43 0.6(3) . . . . ?
P1 C41 C42 C43 -177.8(2) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
P1 C41 C46 C45 177.40(14) . . . . ?
C61 P2 C51 C56 16.10(19) . . . . ?
C71 P2 C51 C56 123.62(18) . . . . ?
Cu1 P2 C51 C56 -106.93(16) . . . . ?
C61 P2 C51 C52 -169.1(2) . . . . ?
C71 P2 C51 C52 -61.6(2) . . . . ?
Cu1 P2 C51 C52 67.8(2) . . . . ?
C56 C51 C52 C53 -0.3(4) . . . . ?
P2 C51 C52 C53 -175.2(3) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C52 C51 C56 C55 -0.2(3) . . . . ?
P2 C51 C56 C55 174.45(17) . . . . ?
C54 C55 C56 C51 0.5(4) . . . . ?
C71 P2 C61 C62 164.73(14) . . . . ?
C51 P2 C61 C62 -87.85(15) . . . . ?
Cu1 P2 C61 C62 35.36(15) . . . . ?
C71 P2 C61 C66 -16.11(17) . . . . ?
C51 P2 C61 C66 91.31(16) . . . . ?
Cu1 P2 C61 C66 -145.48(13) . . . . ?
C66 C61 C62 C63 -1.1(3) . . . . ?
P2 C61 C62 C63 178.07(15) . . . . ?
C61 C62 C63 C64 0.0(3) . . . . ?
C62 C63 C64 C65 1.1(3) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C62 C61 C66 C65 1.2(3) . . . . ?
P2 C61 C66 C65 -177.99(15) . . . . ?
C61 P2 C71 C73 -97.36(17) . . . . ?
C51 P2 C71 C73 155.02(16) . . . . ?
Cu1 P2 C71 C73 28.70(18) . . . . ?
C61 P2 C71 C72 77.69(18) . . . . ?
C51 P2 C71 C72 -29.94(19) . . . . ?
Cu1 P2 C71 C72 -156.25(15) . . . . ?
C73 C71 C72 C76 0.3(3) . . . . ?
P2 C71 C72 C76 -174.76(19) . . . . ?
C72 C71 C73 C74 0.0(3) . . . . ?
P2 C71 C73 C74 175.2(2) . . . . ?
C71 C73 C74 C75 0.0(4) . . . . ?
C73 C74 C75 C76 -0.3(5) . . . . ?
C74 C75 C76 C72 0.5(5) . . . . ?
C71 C72 C76 C75 -0.5(4) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_Se1
_database_code_depnum_ccdc_archive 'CCDC 2006228'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 Cu N4 P2 Se, B F4'
_chemical_formula_sum            'C48 H36 B Cu F4 N4 P2 Se'
_chemical_formula_weight         960.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   21.8361(8)
_cell_length_b                   12.5660(5)
_cell_length_c                   17.6891(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.6140(10)
_cell_angle_gamma                90
_cell_volume                     4717.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.23

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43018
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13795
_reflns_number_gt                9281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+4.4010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13795
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24099(2) 0.26616(3) 0.51113(2) 0.02535(8) Uani 1 1 d . . . . .
N1 N 0.26472(9) 0.20924(17) 0.62519(12) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.32047(12) 0.2122(2) 0.67652(16) 0.0312(6) Uani 1 1 d . . . . .
H2 H 0.355878 0.238608 0.659845 0.037 Uiso 1 1 calc R U . . .
C3 C 0.32909(12) 0.1784(2) 0.75314(16) 0.0332(6) Uani 1 1 d . . . . .
H3 H 0.369782 0.180311 0.787303 0.040 Uiso 1 1 calc R U . . .
C4 C 0.27832(12) 0.1422(2) 0.77902(16) 0.0323(6) Uani 1 1 d . . . . .
H4 H 0.282900 0.121893 0.831794 0.039 Uiso 1 1 calc R U . . .
C5 C 0.21970(12) 0.1358(2) 0.72611(16) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.10148(11) 0.1171(2) 0.60903(17) 0.0308(6) Uani 1 1 d . . . . .
C7 C 0.04627(12) 0.1111(2) 0.55021(18) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.009117 0.081183 0.560494 0.045 Uiso 1 1 calc R U . . .
C8 C 0.04624(13) 0.1491(2) 0.47708(18) 0.0362(6) Uani 1 1 d . . . . .
H8 H 0.009273 0.144843 0.436208 0.043 Uiso 1 1 calc R U . . .
C9 C 0.10129(12) 0.1939(2) 0.46399(16) 0.0308(5) Uani 1 1 d . . . . .
H9 H 0.100476 0.221531 0.413789 0.037 Uiso 1 1 calc R U . . .
N10 N 0.15497(9) 0.19969(17) 0.51845(12) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.15532(11) 0.16175(19) 0.59061(15) 0.0242(5) Uani 1 1 d . . . . .
C12 C 0.21489(11) 0.16931(19) 0.64949(15) 0.0241(5) Uani 1 1 d . . . . .
C3' C 0.16393(12) 0.0933(2) 0.74652(17) 0.0352(6) Uani 1 1 d . . . . .
N2 N 0.16346(12) 0.0617(3) 0.81772(16) 0.0518(8) Uani 1 1 d . . . . .
Se1 Se 0.08567(2) 0.01481(4) 0.81418(2) 0.07264(16) Uani 1 1 d . . . . .
N5 N 0.05771(12) 0.0413(3) 0.71199(17) 0.0546(8) Uani 1 1 d . . . . .
C4' C 0.10599(12) 0.0822(2) 0.68865(18) 0.0369(7) Uani 1 1 d . . . . .
P1 P 0.29763(3) 0.18318(5) 0.43656(4) 0.02411(13) Uani 1 1 d . . . . .
C21 C 0.32057(13) 0.0449(2) 0.46221(15) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.27843(17) -0.0194(3) 0.48877(17) 0.0422(7) Uani 1 1 d . . . . .
H22 H 0.239815 0.009341 0.495490 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2928(2) -0.1261(3) 0.5056(2) 0.0605(11) Uani 1 1 d . . . . .
H23 H 0.263485 -0.169989 0.523116 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3490(2) -0.1687(3) 0.4971(2) 0.0671(12) Uani 1 1 d . . . . .
H24 H 0.358564 -0.241394 0.509181 0.081 Uiso 1 1 calc R U . . .
C25 C 0.39120(19) -0.1050(3) 0.4707(2) 0.0572(10) Uani 1 1 d . . . . .
H25 H 0.429971 -0.134036 0.464809 0.069 Uiso 1 1 calc R U . . .
C26 C 0.37724(15) 0.0008(2) 0.45301(19) 0.0412(7) Uani 1 1 d . . . . .
H26 H 0.406339 0.043870 0.434457 0.049 Uiso 1 1 calc R U . . .
C31 C 0.37306(11) 0.2499(2) 0.44274(15) 0.0260(5) Uani 1 1 d . . . . .
C32 C 0.42066(12) 0.2371(2) 0.51015(17) 0.0336(6) Uani 1 1 d . . . . .
H32 H 0.415170 0.188487 0.549122 0.040 Uiso 1 1 calc R U . . .
C33 C 0.47620(13) 0.2955(3) 0.52052(19) 0.0415(7) Uani 1 1 d . . . . .
H33 H 0.508397 0.287071 0.566700 0.050 Uiso 1 1 calc R U . . .
C34 C 0.48448(15) 0.3656(3) 0.4636(2) 0.0484(8) Uani 1 1 d . . . . .
H34 H 0.522604 0.404803 0.470386 0.058 Uiso 1 1 calc R U . . .
C35 C 0.43777(16) 0.3787(3) 0.3976(2) 0.0487(8) Uani 1 1 d . . . . .
H35 H 0.443676 0.427497 0.358867 0.058 Uiso 1 1 calc R U . . .
C36 C 0.38150(14) 0.3214(2) 0.38620(18) 0.0363(6) Uani 1 1 d . . . . .
H36 H 0.349289 0.331360 0.340219 0.044 Uiso 1 1 calc R U . . .
C41 C 0.26196(12) 0.1733(2) 0.33229(15) 0.0283(5) Uani 1 1 d . . . . .
C42 C 0.29224(13) 0.1236(2) 0.28111(16) 0.0316(6) Uani 1 1 d . . . . .
H42 H 0.333406 0.095479 0.299897 0.038 Uiso 1 1 calc R U . . .
C43 C 0.26297(16) 0.1145(3) 0.20295(17) 0.0417(7) Uani 1 1 d . . . . .
H43 H 0.284117 0.080442 0.168430 0.050 Uiso 1 1 calc R U . . .
C44 C 0.20311(16) 0.1550(3) 0.17505(19) 0.0529(9) Uani 1 1 d . . . . .
H44 H 0.183044 0.148587 0.121429 0.063 Uiso 1 1 calc R U . . .
C45 C 0.17239(16) 0.2049(4) 0.2254(2) 0.0616(11) Uani 1 1 d . . . . .
H45 H 0.131250 0.232951 0.206289 0.074 Uiso 1 1 calc R U . . .
C46 C 0.20169(14) 0.2140(3) 0.30389(18) 0.0462(8) Uani 1 1 d . . . . .
H46 H 0.180457 0.248092 0.338304 0.055 Uiso 1 1 calc R U . . .
P2 P 0.23972(3) 0.44686(5) 0.50496(4) 0.02817(14) Uani 1 1 d . . . . .
C51 C 0.30351(12) 0.5095(2) 0.57692(15) 0.0280(5) Uani 1 1 d . . . . .
C52 C 0.29744(14) 0.6053(2) 0.61419(16) 0.0349(6) Uani 1 1 d . . . . .
H52 H 0.257912 0.640756 0.604030 0.042 Uiso 1 1 calc R U . . .
C53 C 0.34874(16) 0.6488(3) 0.66584(19) 0.0444(7) Uani 1 1 d . . . . .
H53 H 0.344379 0.714032 0.691239 0.053 Uiso 1 1 calc R U . . .
C54 C 0.40622(15) 0.5979(3) 0.68066(19) 0.0441(7) Uani 1 1 d . . . . .
H54 H 0.441501 0.629093 0.715463 0.053 Uiso 1 1 calc R U . . .
C55 C 0.41298(14) 0.5021(3) 0.6454(2) 0.0419(7) Uani 1 1 d . . . . .
H55 H 0.452541 0.466704 0.656323 0.050 Uiso 1 1 calc R U . . .
C56 C 0.36180(13) 0.4582(2) 0.59410(18) 0.0365(6) Uani 1 1 d . . . . .
H56 H 0.366274 0.392013 0.570069 0.044 Uiso 1 1 calc R U . . .
C61 C 0.16960(14) 0.5176(2) 0.51770(18) 0.0386(7) Uani 1 1 d . . . . .
C62 C 0.15391(19) 0.6191(3) 0.4874(2) 0.0618(10) Uani 1 1 d . . . . .
H62 H 0.177792 0.651691 0.455230 0.074 Uiso 1 1 calc R U . . .
C63 C 0.1027(2) 0.6726(4) 0.5048(3) 0.0870(17) Uani 1 1 d . . . . .
H63 H 0.092050 0.742209 0.485091 0.104 Uiso 1 1 calc R U . . .
C64 C 0.0676(2) 0.6239(5) 0.5506(3) 0.0888(17) Uani 1 1 d . . . . .
H64 H 0.032696 0.660238 0.562007 0.107 Uiso 1 1 calc R U . . .
C65 C 0.08243(19) 0.5254(4) 0.5793(3) 0.0783(14) Uani 1 1 d . . . . .
H65 H 0.057790 0.492851 0.610495 0.094 Uiso 1 1 calc R U . . .
C66 C 0.13362(16) 0.4710(3) 0.5635(2) 0.0513(9) Uani 1 1 d . . . . .
H66 H 0.143837 0.401817 0.584203 0.062 Uiso 1 1 calc R U . . .
C71 C 0.25037(18) 0.4983(2) 0.41201(17) 0.0440(8) Uani 1 1 d . . . . .
C72 C 0.3051(2) 0.5483(3) 0.4047(2) 0.0535(9) Uani 1 1 d . . . . .
H72 H 0.337598 0.562696 0.449631 0.064 Uiso 1 1 calc R U . . .
C73 C 0.3125(3) 0.5774(3) 0.3315(3) 0.0826(16) Uani 1 1 d . . . . .
H73 H 0.350379 0.610613 0.326447 0.099 Uiso 1 1 calc R U . . .
C74 C 0.2656(4) 0.5585(4) 0.2668(3) 0.108(2) Uani 1 1 d . . . . .
H74 H 0.270657 0.579423 0.217045 0.130 Uiso 1 1 calc R U . . .
C75 C 0.2120(4) 0.5098(4) 0.2738(3) 0.126(3) Uani 1 1 d . . . . .
H75 H 0.179767 0.496318 0.228481 0.151 Uiso 1 1 calc R U . . .
C76 C 0.2031(3) 0.4788(4) 0.3465(2) 0.0849(17) Uani 1 1 d . . . . .
H76 H 0.165109 0.444985 0.350595 0.102 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.2545(5) 0.750000 0.0514(14) Uani 1 2 d S T P . .
F1 F 0.45811(10) 0.3184(2) 0.77827(16) 0.0743(7) Uani 1 1 d . . . . .
F2 F 0.46667(11) 0.1910(2) 0.69132(14) 0.0736(7) Uani 1 1 d . . . . .
B2 B 0.000000 0.2955(6) 0.250000 0.0592(16) Uani 1 2 d S T P . .
F3 F -0.00824(16) 0.2304(4) 0.30777(19) 0.1305(15) Uani 1 1 d . . . . .
F4 F 0.05323(17) 0.3517(3) 0.2756(3) 0.1454(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N10 2.087(2) . y
Cu1 N1 2.088(2) . y
Cu1 P1 2.2637(7) . y
Cu1 P2 2.2731(8) . y
N1 C2 1.337(3) . ?
N1 C12 1.357(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C12 1.399(4) . ?
C5 C3' 1.451(3) . ?
C6 C7 1.397(4) . ?
C6 C11 1.408(3) . ?
C6 C4' 1.456(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 N10 1.333(3) . ?
C9 H9 0.9500 . ?
N10 C11 1.361(3) . ?
C11 C12 1.466(3) . ?
C3' N2 1.323(4) . ?
C3' C4' 1.435(4) . ?
N2 Se1 1.785(3) . ?
Se1 N5 1.798(3) . ?
N5 C4' 1.323(3) . ?
P1 C31 1.828(3) . ?
P1 C41 1.830(3) . ?
P1 C21 1.836(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.389(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.391(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P2 C51 1.829(3) . ?
P2 C61 1.830(3) . ?
P2 C71 1.832(3) . ?
C51 C52 1.394(4) . ?
C51 C56 1.395(4) . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.384(5) . ?
C61 C62 1.395(5) . ?
C62 C63 1.400(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.347(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.381(6) . ?
C71 C72 1.382(5) . ?
C72 C73 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.363(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.352(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.399(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
B1 F2 1.374(4) . ?
B1 F2 1.374(4) 2_656 ?
B1 F1 1.395(4) 2_656 ?
B1 F1 1.395(4) . ?
B2 F4 1.344(5) 2 ?
B2 F4 1.344(5) . ?
B2 F3 1.354(6) 2 ?
B2 F3 1.354(6) . ?

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
N10 Cu1 N1 79.93(8) . . y
N10 Cu1 P1 118.35(6) . . y
N1 Cu1 P1 111.09(6) . . y
N10 Cu1 P2 113.68(6) . . y
N1 Cu1 P2 112.71(6) . . y
P1 Cu1 P2 115.75(3) . . y
C2 N1 C12 117.7(2) . . ?
C2 N1 Cu1 128.76(17) . . ?
C12 N1 Cu1 113.44(16) . . ?
N1 C2 C3 123.1(2) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C12 118.6(2) . . ?
C4 C5 C3' 123.0(2) . . ?
C12 C5 C3' 118.4(2) . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C4' 123.7(2) . . ?
C11 C6 C4' 118.3(2) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N10 C9 C8 123.2(3) . . ?
N10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 N10 C11 117.9(2) . . ?
C9 N10 Cu1 128.94(18) . . ?
C11 N10 Cu1 113.08(16) . . ?
N10 C11 C6 122.4(2) . . ?
N10 C11 C12 116.9(2) . . ?
C6 C11 C12 120.7(2) . . ?
N1 C12 C5 122.4(2) . . ?
N1 C12 C11 116.3(2) . . ?
C5 C12 C11 121.4(2) . . ?
N2 C3' C4' 116.6(2) . . ?
N2 C3' C5 122.8(3) . . ?
C4' C3' C5 120.6(2) . . ?
C3' N2 Se1 106.6(2) . . ?
N2 Se1 N5 93.98(12) . . ?
C4' N5 Se1 106.2(2) . . ?
N5 C4' C3' 116.7(3) . . ?
N5 C4' C6 122.8(3) . . ?
C3' C4' C6 120.6(2) . . ?
C31 P1 C41 104.78(11) . . ?
C31 P1 C21 103.28(12) . . ?
C41 P1 C21 102.21(12) . . ?
C31 P1 Cu1 111.23(8) . . ?
C41 P1 Cu1 117.21(9) . . ?
C21 P1 Cu1 116.54(9) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 118.1(2) . . ?
C26 C21 P1 122.9(2) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 119.4(2) . . ?
C36 C31 P1 121.6(2) . . ?
C32 C31 P1 118.6(2) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.4(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 P1 122.2(2) . . ?
C46 C41 P1 118.8(2) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C51 P2 C61 103.15(13) . . ?
C51 P2 C71 103.65(14) . . ?
C61 P2 C71 103.05(16) . . ?
C51 P2 Cu1 113.44(9) . . ?
C61 P2 Cu1 118.72(11) . . ?
C71 P2 Cu1 113.13(10) . . ?
C52 C51 C56 118.6(3) . . ?
C52 C51 P2 124.0(2) . . ?
C56 C51 P2 117.3(2) . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.3(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C51 121.1(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C66 C61 C62 119.3(3) . . ?
C66 C61 P2 118.3(2) . . ?
C62 C61 P2 122.3(3) . . ?
C61 C62 C63 119.4(5) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.6(4) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 120.2(4) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C76 C71 C72 119.6(3) . . ?
C76 C71 P2 117.6(3) . . ?
C72 C71 P2 122.6(3) . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 120.4(5) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 121.4(5) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 118.9(5) . . ?
C71 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
F2 B1 F2 109.0(5) . 2_656 ?
F2 B1 F1 109.79(15) . 2_656 ?
F2 B1 F1 109.24(15) 2_656 2_656 ?
F2 B1 F1 109.24(15) . . ?
F2 B1 F1 109.79(15) 2_656 . ?
F1 B1 F1 109.8(5) 2_656 . ?
F4 B2 F4 116.7(7) 2 . ?
F4 B2 F3 108.7(3) 2 2 ?
F4 B2 F3 108.3(2) . 2 ?
F4 B2 F3 108.3(2) 2 . ?
F4 B2 F3 108.7(3) . . ?
F3 B2 F3 105.6(7) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C2 C3 -1.3(4) . . . . ?
Cu1 N1 C2 C3 175.0(2) . . . . ?
N1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C3 C4 C5 C12 -1.8(4) . . . . ?
C3 C4 C5 C3' 176.6(3) . . . . ?
C11 C6 C7 C8 -0.3(4) . . . . ?
C4' C6 C7 C8 178.2(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 N10 1.7(5) . . . . ?
C8 C9 N10 C11 -1.3(4) . . . . ?
C8 C9 N10 Cu1 -178.4(2) . . . . ?
C9 N10 C11 C6 0.1(4) . . . . ?
Cu1 N10 C11 C6 177.66(19) . . . . ?
C9 N10 C11 C12 -179.9(2) . . . . ?
Cu1 N10 C11 C12 -2.3(3) . . . . ?
C7 C6 C11 N10 0.7(4) . . . . ?
C4' C6 C11 N10 -177.9(2) . . . . ?
C7 C6 C11 C12 -179.3(2) . . . . ?
C4' C6 C11 C12 2.1(4) . . . . ?
C2 N1 C12 C5 2.5(4) . . . . ?
Cu1 N1 C12 C5 -174.31(19) . . . . ?
C2 N1 C12 C11 -176.7(2) . . . . ?
Cu1 N1 C12 C11 6.4(3) . . . . ?
C4 C5 C12 N1 -1.0(4) . . . . ?
C3' C5 C12 N1 -179.5(2) . . . . ?
C4 C5 C12 C11 178.2(2) . . . . ?
C3' C5 C12 C11 -0.3(4) . . . . ?
N10 C11 C12 N1 -2.8(3) . . . . ?
C6 C11 C12 N1 177.2(2) . . . . ?
N10 C11 C12 C5 177.9(2) . . . . ?
C6 C11 C12 C5 -2.0(4) . . . . ?
C4 C5 C3' N2 3.1(5) . . . . ?
C12 C5 C3' N2 -178.5(3) . . . . ?
C4 C5 C3' C4' -175.9(3) . . . . ?
C12 C5 C3' C4' 2.4(4) . . . . ?
C4' C3' N2 Se1 -0.2(4) . . . . ?
C5 C3' N2 Se1 -179.4(2) . . . . ?
C3' N2 Se1 N5 0.4(3) . . . . ?
N2 Se1 N5 C4' -0.4(3) . . . . ?
Se1 N5 C4' C3' 0.4(4) . . . . ?
Se1 N5 C4' C6 -178.2(2) . . . . ?
N2 C3' C4' N5 -0.1(5) . . . . ?
C5 C3' C4' N5 179.1(3) . . . . ?
N2 C3' C4' C6 178.5(3) . . . . ?
C5 C3' C4' C6 -2.3(4) . . . . ?
C7 C6 C4' N5 0.1(5) . . . . ?
C11 C6 C4' N5 178.6(3) . . . . ?
C7 C6 C4' C3' -178.4(3) . . . . ?
C11 C6 C4' C3' 0.1(4) . . . . ?
C31 P1 C21 C22 158.5(2) . . . . ?
C41 P1 C21 C22 -92.9(2) . . . . ?
Cu1 P1 C21 C22 36.2(2) . . . . ?
C31 P1 C21 C26 -24.3(3) . . . . ?
C41 P1 C21 C26 84.4(3) . . . . ?
Cu1 P1 C21 C26 -146.5(2) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 177.2(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C21 0.6(5) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
P1 C21 C26 C25 -177.7(3) . . . . ?
C41 P1 C31 C36 29.3(2) . . . . ?
C21 P1 C31 C36 136.0(2) . . . . ?
Cu1 P1 C31 C36 -98.3(2) . . . . ?
C41 P1 C31 C32 -157.9(2) . . . . ?
C21 P1 C31 C32 -51.3(2) . . . . ?
Cu1 P1 C31 C32 74.5(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
P1 C31 C32 C33 -173.1(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
P1 C31 C36 C35 173.3(2) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C31 P1 C41 C42 56.5(2) . . . . ?
C21 P1 C41 C42 -50.9(2) . . . . ?
Cu1 P1 C41 C42 -179.62(19) . . . . ?
C31 P1 C41 C46 -125.6(2) . . . . ?
C21 P1 C41 C46 127.0(3) . . . . ?
Cu1 P1 C41 C46 -1.7(3) . . . . ?
C46 C41 C42 C43 0.0(4) . . . . ?
P1 C41 C42 C43 177.9(2) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C42 C41 C46 C45 -0.1(5) . . . . ?
P1 C41 C46 C45 -178.0(3) . . . . ?
C61 P2 C51 C52 -14.7(3) . . . . ?
C71 P2 C51 C52 92.4(2) . . . . ?
Cu1 P2 C51 C52 -144.5(2) . . . . ?
C61 P2 C51 C56 166.3(2) . . . . ?
C71 P2 C51 C56 -86.6(2) . . . . ?
Cu1 P2 C51 C56 36.5(2) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
P2 C51 C52 C53 -177.8(2) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C53 C54 C55 -1.3(5) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C55 C56 C51 0.5(5) . . . . ?
C52 C51 C56 C55 -1.6(4) . . . . ?
P2 C51 C56 C55 177.5(2) . . . . ?
C51 P2 C61 C66 -97.5(3) . . . . ?
C71 P2 C61 C66 154.9(3) . . . . ?
Cu1 P2 C61 C66 29.0(3) . . . . ?
C51 P2 C61 C62 78.1(3) . . . . ?
C71 P2 C61 C62 -29.5(3) . . . . ?
Cu1 P2 C61 C62 -155.5(2) . . . . ?
C66 C61 C62 C63 0.9(5) . . . . ?
P2 C61 C62 C63 -174.6(3) . . . . ?
C61 C62 C63 C64 -1.0(7) . . . . ?
C62 C63 C64 C65 0.4(8) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C62 C61 C66 C65 -0.3(5) . . . . ?
P2 C61 C66 C65 175.4(3) . . . . ?
C64 C65 C66 C61 -0.4(7) . . . . ?
C51 P2 C71 C76 -169.9(3) . . . . ?
C61 P2 C71 C76 -62.6(4) . . . . ?
Cu1 P2 C71 C76 66.8(4) . . . . ?
C51 P2 C71 C72 14.8(3) . . . . ?
C61 P2 C71 C72 122.1(3) . . . . ?
Cu1 P2 C71 C72 -108.5(3) . . . . ?
C76 C71 C72 C73 -0.8(5) . . . . ?
P2 C71 C72 C73 174.4(3) . . . . ?
C71 C72 C73 C74 1.0(6) . . . . ?
C72 C73 C74 C75 -0.9(8) . . . . ?
C73 C74 C75 C76 0.6(10) . . . . ?
C72 C71 C76 C75 0.4(7) . . . . ?
P2 C71 C76 C75 -175.0(4) . . . . ?
C74 C75 C76 C71 -0.3(9) . . . . ?

_refine_diff_density_max         2.057
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_S2
_database_code_depnum_ccdc_archive 'CCDC 2006227'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H34 Cu N4 O P2 S, B F4'
_chemical_formula_sum            'C48 H34 B Cu F4 N4 O P2 S'
_chemical_formula_weight         927.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5683(8)
_cell_length_b                   14.0341(9)
_cell_length_c                   14.3653(9)
_cell_angle_alpha                85.944(2)
_cell_angle_beta                 66.479(2)
_cell_angle_gamma                66.717(2)
_cell_volume                     2122.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      32.71

_exptl_crystal_description       prism
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63363
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         32.803
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15678
_reflns_number_gt                12382
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+1.2098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15678
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.53742(2) 0.74398(2) 0.68571(2) 0.02375(5) Uani 1 1 d . . . . .
N1 N 0.56686(12) 0.78652(9) 0.54030(9) 0.0243(2) Uani 1 1 d . . . . .
C2 C 0.49576(16) 0.87105(12) 0.51011(12) 0.0302(3) Uani 1 1 d . . . . .
H2 H 0.422991 0.922003 0.560745 0.036 Uiso 1 1 calc R U . . .
C3 C 0.52355(18) 0.88771(13) 0.40798(13) 0.0360(3) Uani 1 1 d . . . . .
H3 H 0.470868 0.949022 0.389832 0.043 Uiso 1 1 calc R U . . .
C4 C 0.62770(18) 0.81477(14) 0.33386(13) 0.0352(3) Uani 1 1 d . . . . .
H4 H 0.648475 0.824799 0.263706 0.042 Uiso 1 1 calc R U . . .
C5 C 0.70268(15) 0.72547(12) 0.36331(11) 0.0276(3) Uani 1 1 d . . . . .
C3' C 0.81393(16) 0.64322(13) 0.29188(12) 0.0313(3) Uani 1 1 d . . . . .
N2 N 0.85783(16) 0.64210(14) 0.19068(11) 0.0425(3) Uani 1 1 d . . . . .
C4' C 0.88807(15) 0.55445(13) 0.32606(12) 0.0306(3) Uani 1 1 d . . . . .
N5 N 0.98995(15) 0.48771(13) 0.25078(12) 0.0417(3) Uani 1 1 d . . . . .
S1 S 0.98647(5) 0.53656(5) 0.14528(4) 0.05110(13) Uani 1 1 d . . . . .
C6 C 0.85172(14) 0.54135(12) 0.43399(12) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.91377(16) 0.45228(13) 0.47305(14) 0.0341(3) Uani 1 1 d . . . . .
H7 H 0.984181 0.394775 0.428293 0.041 Uiso 1 1 calc R U . . .
C8 C 0.87130(16) 0.44927(13) 0.57709(14) 0.0358(3) Uani 1 1 d . . . . .
H8 H 0.910827 0.389142 0.605194 0.043 Uiso 1 1 calc R U . . .
C9 C 0.76955(16) 0.53565(12) 0.64051(12) 0.0309(3) Uani 1 1 d . . . . .
H9 H 0.742764 0.534054 0.712278 0.037 Uiso 1 1 calc R U . . .
N10 N 0.70775(12) 0.62085(9) 0.60499(9) 0.0249(2) Uani 1 1 d . . . . .
C11 C 0.74665(13) 0.62319(11) 0.50279(10) 0.0230(2) Uani 1 1 d . . . . .
C12 C 0.67057(13) 0.71469(11) 0.46744(10) 0.0228(2) Uani 1 1 d . . . . .
P1 P 0.53175(4) 0.84538(3) 0.80126(3) 0.02295(7) Uani 1 1 d . . . . .
C21 C 0.60824(15) 0.93606(11) 0.75570(11) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.71116(15) 0.90851(13) 0.66142(13) 0.0316(3) Uani 1 1 d . . . . .
H22 H 0.736958 0.845307 0.622499 0.038 Uiso 1 1 calc R U . . .
C23 C 0.77667(18) 0.97236(16) 0.62350(16) 0.0418(4) Uani 1 1 d . . . . .
H23 H 0.846322 0.953136 0.558789 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7400(2) 1.06387(17) 0.68036(18) 0.0485(5) Uani 1 1 d . . . . .
H24 H 0.785782 1.106868 0.655491 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6370(2) 1.09281(15) 0.77318(17) 0.0465(5) Uani 1 1 d . . . . .
H25 H 0.611832 1.156218 0.811494 0.056 Uiso 1 1 calc R U . . .
C26 C 0.56933(19) 1.03019(12) 0.81161(13) 0.0358(3) Uani 1 1 d . . . . .
H26 H 0.497605 1.051292 0.875064 0.043 Uiso 1 1 calc R U . . .
C31 C 0.37066(15) 0.92807(11) 0.88671(12) 0.0277(3) Uani 1 1 d . . . . .
C32 C 0.32206(17) 0.92741(14) 0.99185(13) 0.0374(3) Uani 1 1 d . . . . .
H32 H 0.375750 0.885422 1.023527 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1952(2) 0.98776(18) 1.05141(17) 0.0517(5) Uani 1 1 d . . . . .
H33 H 0.162753 0.986564 1.123403 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1166(2) 1.04924(18) 1.0063(2) 0.0566(6) Uani 1 1 d . . . . .
H34 H 0.029786 1.089485 1.047156 0.068 Uiso 1 1 calc R U . . .
C35 C 0.1639(2) 1.05246(17) 0.9016(2) 0.0534(5) Uani 1 1 d . . . . .
H35 H 0.110213 1.096160 0.870732 0.064 Uiso 1 1 calc R U . . .
C36 C 0.28982(18) 0.99180(14) 0.84203(15) 0.0399(4) Uani 1 1 d . . . . .
H36 H 0.321731 0.993390 0.770080 0.048 Uiso 1 1 calc R U . . .
C41 C 0.60734(14) 0.77197(11) 0.88493(10) 0.0248(2) Uani 1 1 d . . . . .
C42 C 0.60576(14) 0.67417(11) 0.90972(10) 0.0254(2) Uani 1 1 d . . . . .
C43 C 0.67239(16) 0.61218(13) 0.96445(12) 0.0327(3) Uani 1 1 d . . . . .
H43 H 0.673599 0.544481 0.977165 0.039 Uiso 1 1 calc R U . . .
C44 C 0.73712(16) 0.64990(14) 1.00038(13) 0.0357(3) Uani 1 1 d . . . . .
H44 H 0.780634 0.608835 1.039739 0.043 Uiso 1 1 calc R U . . .
C45 C 0.73846(17) 0.74728(15) 0.97901(13) 0.0362(3) Uani 1 1 d . . . . .
H45 H 0.782176 0.773266 1.004251 0.043 Uiso 1 1 calc R U . . .
C46 C 0.67575(16) 0.80709(13) 0.92053(12) 0.0319(3) Uani 1 1 d . . . . .
H46 H 0.679372 0.872875 0.904456 0.038 Uiso 1 1 calc R U . . .
P2 P 0.39246(4) 0.67414(3) 0.75240(3) 0.02402(7) Uani 1 1 d . . . . .
C51 C 0.33062(15) 0.67815(12) 0.89154(11) 0.0275(3) Uani 1 1 d . . . . .
C52 C 0.41303(15) 0.66067(12) 0.93937(11) 0.0274(3) Uani 1 1 d . . . . .
C53 C 0.37099(18) 0.66627(15) 1.04501(12) 0.0362(3) Uani 1 1 d . . . . .
H53 H 0.429083 0.652259 1.075955 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2434(2) 0.69249(17) 1.10474(13) 0.0432(4) Uani 1 1 d . . . . .
H54 H 0.213745 0.697544 1.177018 0.052 Uiso 1 1 calc R U . . .
C55 C 0.15931(18) 0.71131(16) 1.05963(14) 0.0431(4) Uani 1 1 d . . . . .
H55 H 0.071917 0.729580 1.100832 0.052 Uiso 1 1 calc R U . . .
C56 C 0.20267(17) 0.70348(15) 0.95408(14) 0.0374(3) Uani 1 1 d . . . . .
H56 H 0.144412 0.715540 0.923668 0.045 Uiso 1 1 calc R U . . .
C61 C 0.25003(15) 0.73041(12) 0.72755(12) 0.0298(3) Uani 1 1 d . . . . .
C62 C 0.2125(2) 0.83323(14) 0.70484(18) 0.0444(4) Uani 1 1 d . . . . .
H62 H 0.263501 0.870196 0.699317 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1011(2) 0.88264(18) 0.6901(2) 0.0636(7) Uani 1 1 d . . . . .
H63 H 0.076107 0.952948 0.674506 0.076 Uiso 1 1 calc R U . . .
C64 C 0.0278(3) 0.8291(2) 0.6983(3) 0.0682(7) Uani 1 1 d . . . . .
H64 H -0.048421 0.862809 0.688444 0.082 Uiso 1 1 calc R U . . .
C65 C 0.0628(2) 0.72740(18) 0.7205(2) 0.0555(6) Uani 1 1 d . . . . .
H65 H 0.010665 0.691454 0.726426 0.067 Uiso 1 1 calc R U . . .
C66 C 0.17442(18) 0.67713(14) 0.73429(16) 0.0407(4) Uani 1 1 d . . . . .
H66 H 0.199459 0.606317 0.748340 0.049 Uiso 1 1 calc R U . . .
C71 C 0.45542(15) 0.53602(11) 0.70975(11) 0.0266(3) Uani 1 1 d . . . . .
C72 C 0.4256(2) 0.46284(14) 0.77410(14) 0.0416(4) Uani 1 1 d . . . . .
H72 H 0.370069 0.484245 0.843972 0.050 Uiso 1 1 calc R U . . .
C73 C 0.4765(3) 0.35898(15) 0.73663(18) 0.0536(5) Uani 1 1 d . . . . .
H73 H 0.454207 0.309883 0.780642 0.064 Uiso 1 1 calc R U . . .
C74 C 0.5591(2) 0.32657(15) 0.63612(18) 0.0497(5) Uani 1 1 d . . . . .
H74 H 0.595962 0.254859 0.611644 0.060 Uiso 1 1 calc R U . . .
C75 C 0.58855(19) 0.39805(15) 0.57064(15) 0.0417(4) Uani 1 1 d . . . . .
H75 H 0.644495 0.375840 0.500963 0.050 Uiso 1 1 calc R U . . .
C76 C 0.53574(17) 0.50286(13) 0.60741(13) 0.0330(3) Uani 1 1 d . . . . .
H76 H 0.554739 0.552209 0.562158 0.040 Uiso 1 1 calc R U . . .
O1 O 0.54016(10) 0.63477(9) 0.87564(8) 0.0270(2) Uani 1 1 d . . . . .
B1 B 0.9179(2) 0.8284(2) 0.3672(2) 0.0509(6) Uani 1 1 d . . . . .
F1 F 0.80686(18) 0.91160(15) 0.37926(19) 0.0947(6) Uani 1 1 d . . . . .
F2 F 0.88991(15) 0.77123(12) 0.44947(12) 0.0684(4) Uani 1 1 d . . . . .
F3 F 1.00570(16) 0.86323(13) 0.36631(16) 0.0785(5) Uani 1 1 d . . . . .
F4 F 0.9654(2) 0.7604(2) 0.28342(15) 0.1235(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0586(12) . y
Cu1 N10 2.0716(13) . y
Cu1 P1 2.2238(4) . y
Cu1 P2 2.2546(4) . y
N1 C2 1.3388(18) . ?
N1 C12 1.3536(19) . ?
C2 C3 1.391(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C12 1.3992(19) . ?
C5 C3' 1.445(2) . ?
C3' N2 1.332(2) . ?
C3' C4' 1.422(2) . ?
N2 S1 1.6233(19) . ?
C4' N5 1.333(2) . ?
C4' C6 1.452(2) . ?
N5 S1 1.6283(18) . ?
C6 C11 1.400(2) . ?
C6 C7 1.402(2) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 N10 1.3375(18) . ?
C9 H9 0.9500 . ?
N10 C11 1.3522(18) . ?
C11 C12 1.4649(19) . ?
P1 C31 1.8202(16) . ?
P1 C21 1.8219(15) . ?
P1 C41 1.8360(14) . ?
C21 C22 1.392(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.386(2) . ?
C31 C36 1.402(2) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.399(2) . ?
C41 C46 1.402(2) . ?
C42 C43 1.389(2) . ?
C42 O1 1.3951(18) . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P2 C61 1.8189(16) . ?
P2 C71 1.8241(15) . ?
P2 C51 1.8286(15) . ?
C51 C52 1.396(2) . ?
C51 C56 1.400(2) . ?
C52 C53 1.390(2) . ?
C52 O1 1.3942(19) . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.389(2) . ?
C61 C66 1.396(2) . ?
C62 C63 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.370(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.392(2) . ?
C71 C72 1.394(2) . ?
C72 C73 1.387(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
B1 F4 1.361(3) . ?
B1 F3 1.369(3) . ?
B1 F1 1.374(3) . ?
B1 F2 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N10 80.75(5) . . y
N1 Cu1 P1 119.99(4) . . y
N10 Cu1 P1 117.85(4) . . y
N1 Cu1 P2 115.36(4) . . y
N10 Cu1 P2 105.87(4) . . y
P1 Cu1 P2 112.573(15) . . y
C2 N1 C12 117.93(12) . . ?
C2 N1 Cu1 128.97(11) . . ?
C12 N1 Cu1 113.04(9) . . ?
N1 C2 C3 123.02(15) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 119.32(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.77(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C12 118.89(14) . . ?
C4 C5 C3' 123.55(14) . . ?
C12 C5 C3' 117.56(14) . . ?
N2 C3' C4' 113.74(15) . . ?
N2 C3' C5 125.00(16) . . ?
C4' C3' C5 121.26(14) . . ?
C3' N2 S1 106.16(13) . . ?
N5 C4' C3' 113.80(15) . . ?
N5 C4' C6 125.11(16) . . ?
C3' C4' C6 121.09(14) . . ?
C4' N5 S1 105.95(13) . . ?
N2 S1 N5 100.31(8) . . ?
C11 C6 C7 118.43(14) . . ?
C11 C6 C4' 117.20(13) . . ?
C7 C6 C4' 124.36(14) . . ?
C8 C7 C6 119.09(15) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 118.98(15) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N10 C9 C8 122.96(15) . . ?
N10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 N10 C11 118.39(13) . . ?
C9 N10 Cu1 128.03(11) . . ?
C11 N10 Cu1 112.73(9) . . ?
N10 C11 C6 122.05(13) . . ?
N10 C11 C12 116.46(12) . . ?
C6 C11 C12 121.46(13) . . ?
N1 C12 C5 122.05(13) . . ?
N1 C12 C11 116.68(12) . . ?
C5 C12 C11 121.26(13) . . ?
C31 P1 C21 103.85(7) . . ?
C31 P1 C41 105.26(7) . . ?
C21 P1 C41 102.59(7) . . ?
C31 P1 Cu1 112.45(5) . . ?
C21 P1 Cu1 117.97(5) . . ?
C41 P1 Cu1 113.37(5) . . ?
C22 C21 C26 119.24(15) . . ?
C22 C21 P1 117.73(11) . . ?
C26 C21 P1 123.02(13) . . ?
C23 C22 C21 120.81(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.71(19) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.03(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.90(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.28(18) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C32 C31 C36 118.58(16) . . ?
C32 C31 P1 124.01(12) . . ?
C36 C31 P1 117.31(13) . . ?
C31 C32 C33 120.54(18) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.09(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.84(19) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.71(18) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C41 C46 117.33(13) . . ?
C42 C41 P1 120.37(11) . . ?
C46 C41 P1 122.15(11) . . ?
C43 C42 O1 118.24(13) . . ?
C43 C42 C41 121.82(14) . . ?
O1 C42 C41 119.89(12) . . ?
C44 C43 C42 119.47(15) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 120.14(14) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.98(15) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.18(15) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C61 P2 C71 103.43(7) . . ?
C61 P2 C51 103.33(7) . . ?
C71 P2 C51 103.71(7) . . ?
C61 P2 Cu1 117.98(5) . . ?
C71 P2 Cu1 113.19(5) . . ?
C51 P2 Cu1 113.61(5) . . ?
C52 C51 C56 117.49(14) . . ?
C52 C51 P2 118.91(11) . . ?
C56 C51 P2 123.51(13) . . ?
C53 C52 O1 121.76(14) . . ?
C53 C52 C51 121.70(15) . . ?
O1 C52 C51 116.53(12) . . ?
C54 C53 C52 119.33(17) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 120.30(16) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.90(17) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 121.26(17) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C62 C61 C66 118.74(16) . . ?
C62 C61 P2 117.78(13) . . ?
C66 C61 P2 123.43(12) . . ?
C61 C62 C63 120.72(19) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 119.4(2) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 121.0(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.12(17) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C76 C71 C72 118.69(15) . . ?
C76 C71 P2 118.03(11) . . ?
C72 C71 P2 123.28(13) . . ?
C73 C72 C71 120.33(18) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.42(19) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.19(18) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C76 119.62(18) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 120.70(16) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C52 O1 C42 116.29(11) . . ?
F4 B1 F3 111.0(2) . . ?
F4 B1 F1 113.8(3) . . ?
F3 B1 F1 110.0(2) . . ?
F4 B1 F2 104.9(2) . . ?
F3 B1 F2 110.0(2) . . ?
F1 B1 F2 107.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C2 C3 0.3(2) . . . . ?
Cu1 N1 C2 C3 -176.59(13) . . . . ?
N1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C12 -1.4(2) . . . . ?
C3 C4 C5 C3' 179.53(16) . . . . ?
C4 C5 C3' N2 -0.3(3) . . . . ?
C12 C5 C3' N2 -179.33(16) . . . . ?
C4 C5 C3' C4' 179.10(15) . . . . ?
C12 C5 C3' C4' 0.1(2) . . . . ?
C4' C3' N2 S1 -1.67(19) . . . . ?
C5 C3' N2 S1 177.77(14) . . . . ?
N2 C3' C4' N5 1.8(2) . . . . ?
C5 C3' C4' N5 -177.68(15) . . . . ?
N2 C3' C4' C6 -178.07(15) . . . . ?
C5 C3' C4' C6 2.5(2) . . . . ?
C3' C4' N5 S1 -0.91(18) . . . . ?
C6 C4' N5 S1 178.93(13) . . . . ?
C3' N2 S1 N5 1.02(15) . . . . ?
C4' N5 S1 N2 -0.05(14) . . . . ?
N5 C4' C6 C11 175.42(15) . . . . ?
C3' C4' C6 C11 -4.8(2) . . . . ?
N5 C4' C6 C7 -5.4(3) . . . . ?
C3' C4' C6 C7 174.47(15) . . . . ?
C11 C6 C7 C8 -1.4(2) . . . . ?
C4' C6 C7 C8 179.37(16) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 N10 2.3(3) . . . . ?
C8 C9 N10 C11 -0.5(2) . . . . ?
C8 C9 N10 Cu1 168.15(13) . . . . ?
C9 N10 C11 C6 -2.5(2) . . . . ?
Cu1 N10 C11 C6 -172.74(11) . . . . ?
C9 N10 C11 C12 175.68(13) . . . . ?
Cu1 N10 C11 C12 5.40(15) . . . . ?
C7 C6 C11 N10 3.4(2) . . . . ?
C4' C6 C11 N10 -177.34(13) . . . . ?
C7 C6 C11 C12 -174.65(14) . . . . ?
C4' C6 C11 C12 4.6(2) . . . . ?
C2 N1 C12 C5 -1.5(2) . . . . ?
Cu1 N1 C12 C5 175.79(11) . . . . ?
C2 N1 C12 C11 179.86(13) . . . . ?
Cu1 N1 C12 C11 -2.81(15) . . . . ?
C4 C5 C12 N1 2.2(2) . . . . ?
C3' C5 C12 N1 -178.76(13) . . . . ?
C4 C5 C12 C11 -179.30(14) . . . . ?
C3' C5 C12 C11 -0.2(2) . . . . ?
N10 C11 C12 N1 -1.79(18) . . . . ?
C6 C11 C12 N1 176.35(13) . . . . ?
N10 C11 C12 C5 179.60(13) . . . . ?
C6 C11 C12 C5 -2.3(2) . . . . ?
C31 P1 C21 C22 -154.30(12) . . . . ?
C41 P1 C21 C22 96.26(12) . . . . ?
Cu1 P1 C21 C22 -29.11(14) . . . . ?
C31 P1 C21 C26 26.66(15) . . . . ?
C41 P1 C21 C26 -82.79(14) . . . . ?
Cu1 P1 C21 C26 151.84(12) . . . . ?
C26 C21 C22 C23 1.2(2) . . . . ?
P1 C21 C22 C23 -177.85(13) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C22 C21 C26 C25 -2.0(2) . . . . ?
P1 C21 C26 C25 176.98(13) . . . . ?
C21 P1 C31 C32 -109.69(15) . . . . ?
C41 P1 C31 C32 -2.23(16) . . . . ?
Cu1 P1 C31 C32 121.66(14) . . . . ?
C21 P1 C31 C36 73.90(14) . . . . ?
C41 P1 C31 C36 -178.64(13) . . . . ?
Cu1 P1 C31 C36 -54.74(14) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
P1 C31 C32 C33 -175.51(16) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
P1 C31 C36 C35 176.33(16) . . . . ?
C31 P1 C41 C42 92.01(13) . . . . ?
C21 P1 C41 C42 -159.61(12) . . . . ?
Cu1 P1 C41 C42 -31.29(13) . . . . ?
C31 P1 C41 C46 -92.50(14) . . . . ?
C21 P1 C41 C46 15.88(14) . . . . ?
Cu1 P1 C41 C46 144.19(12) . . . . ?
C46 C41 C42 C43 -2.1(2) . . . . ?
P1 C41 C42 C43 173.60(12) . . . . ?
C46 C41 C42 O1 -179.44(13) . . . . ?
P1 C41 C42 O1 -3.74(19) . . . . ?
O1 C42 C43 C44 -179.18(14) . . . . ?
C41 C42 C43 C44 3.4(2) . . . . ?
C42 C43 C44 C45 -2.0(3) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C44 C45 C46 C41 1.9(3) . . . . ?
C42 C41 C46 C45 -0.6(2) . . . . ?
P1 C41 C46 C45 -176.22(13) . . . . ?
C61 P2 C51 C52 -166.99(12) . . . . ?
C71 P2 C51 C52 85.34(13) . . . . ?
Cu1 P2 C51 C52 -37.96(13) . . . . ?
C61 P2 C51 C56 9.43(16) . . . . ?
C71 P2 C51 C56 -98.23(15) . . . . ?
Cu1 P2 C51 C56 138.46(13) . . . . ?
C56 C51 C52 C53 1.1(2) . . . . ?
P2 C51 C52 C53 177.71(13) . . . . ?
C56 C51 C52 O1 179.52(14) . . . . ?
P2 C51 C52 O1 -3.84(19) . . . . ?
O1 C52 C53 C54 179.94(16) . . . . ?
C51 C52 C53 C54 -1.7(3) . . . . ?
C52 C53 C54 C55 1.0(3) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C51 -0.9(3) . . . . ?
C52 C51 C56 C55 0.2(3) . . . . ?
P2 C51 C56 C55 -176.23(15) . . . . ?
C71 P2 C61 C62 -150.04(15) . . . . ?
C51 P2 C61 C62 102.08(16) . . . . ?
Cu1 P2 C61 C62 -24.22(17) . . . . ?
C71 P2 C61 C66 32.68(17) . . . . ?
C51 P2 C61 C66 -75.20(17) . . . . ?
Cu1 P2 C61 C66 158.50(14) . . . . ?
C66 C61 C62 C63 0.7(3) . . . . ?
P2 C61 C62 C63 -176.8(2) . . . . ?
C61 C62 C63 C64 0.1(4) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C64 C65 C66 C61 1.2(4) . . . . ?
C62 C61 C66 C65 -1.3(3) . . . . ?
P2 C61 C66 C65 175.94(18) . . . . ?
C61 P2 C71 C76 87.18(14) . . . . ?
C51 P2 C71 C76 -165.23(13) . . . . ?
Cu1 P2 C71 C76 -41.65(14) . . . . ?
C61 P2 C71 C72 -91.84(16) . . . . ?
C51 P2 C71 C72 15.76(17) . . . . ?
Cu1 P2 C71 C72 139.34(14) . . . . ?
C76 C71 C72 C73 0.8(3) . . . . ?
P2 C71 C72 C73 179.80(17) . . . . ?
C71 C72 C73 C74 1.4(4) . . . . ?
C72 C73 C74 C75 -2.3(4) . . . . ?
C73 C74 C75 C76 1.0(3) . . . . ?
C72 C71 C76 C75 -2.0(3) . . . . ?
P2 C71 C76 C75 178.90(14) . . . . ?
C74 C75 C76 C71 1.1(3) . . . . ?
C53 C52 O1 C42 -37.6(2) . . . . ?
C51 C52 O1 C42 143.95(13) . . . . ?
C43 C42 O1 C52 93.38(16) . . . . ?
C41 C42 O1 C52 -89.18(16) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.512
_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_se2
_database_code_depnum_ccdc_archive 'CCDC 2006229'
loop_
_audit_author_name
_audit_author_address
'Adailton Bortoluzzi'
;Universidade Federal de Santa Catarina
Brazil
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C48 H34 Cu N4 O P2 Se, B F4, 0.5(C4 H8 O), 0.5(C2 H4 O)
;
_chemical_formula_sum            'C51 H40 B Cu F4 N4 O2 P2 Se'
_chemical_formula_weight         1032.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.9175(4)
_cell_length_b                   13.7835(5)
_cell_length_c                   19.2438(7)
_cell_angle_alpha                92.0100(10)
_cell_angle_beta                 99.8080(10)
_cell_angle_gamma                107.7580(10)
_cell_volume                     2457.99(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6104
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.11

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.308
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_process_details   
;
Bruker APEX2, SAINT and SADABS, version 2011.8-0; Bruker AXS Inc., 
Madison, Wisconsin, USA
;
_diffrn_ambient_temperature      200(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52614
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11842
_reflns_number_gt                9766
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²+3.8173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11842
_refine_ls_number_parameters     641
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65726(4) 0.67930(3) 0.26521(2) 0.02429(11) Uani 1 1 d . . . . .
P1 P 0.88712(8) 0.68811(6) 0.30908(4) 0.02489(16) Uani 1 1 d . . . . .
P2 P 0.56910(8) 0.61897(6) 0.15273(4) 0.02293(16) Uani 1 1 d . . . . .
N1 N 0.6127(3) 0.79065(19) 0.32096(13) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.6542(4) 0.8914(2) 0.31545(18) 0.0344(7) Uani 1 1 d . . . . .
H2 H 0.708055 0.917020 0.279971 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6223(5) 0.9606(3) 0.3591(2) 0.0440(9) Uani 1 1 d . . . . .
H3 H 0.654265 1.031718 0.353400 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5441(4) 0.9248(3) 0.4104(2) 0.0407(8) Uani 1 1 d . . . . .
H4 H 0.520469 0.970748 0.440519 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4994(3) 0.8193(2) 0.41775(16) 0.0291(6) Uani 1 1 d . . . . .
C6 C 0.4151(3) 0.5995(2) 0.42805(16) 0.0270(6) Uani 1 1 d . . . . .
C7 C 0.3810(3) 0.4932(3) 0.43076(18) 0.0335(7) Uani 1 1 d . . . . .
H7 H 0.327845 0.460166 0.464668 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4252(4) 0.4376(3) 0.38385(19) 0.0365(7) Uani 1 1 d . . . . .
H8 H 0.402771 0.365630 0.384832 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5030(4) 0.4879(2) 0.33498(18) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.532503 0.448605 0.302563 0.039 Uiso 1 1 calc R U . . .
N10 N 0.5385(3) 0.58910(19) 0.33143(14) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.4947(3) 0.6443(2) 0.37729(15) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.5367(3) 0.7550(2) 0.37228(15) 0.0237(5) Uani 1 1 d . . . . .
Se1 Se 0.26698(5) 0.73817(3) 0.56504(2) 0.05215(14) Uani 1 1 d . . . . .
N2 N 0.3699(4) 0.8277(3) 0.51362(18) 0.0455(7) Uani 1 1 d . . . . .
C3' C 0.4149(4) 0.7735(3) 0.46993(17) 0.0336(7) Uani 1 1 d . . . . .
C4' C 0.3729(3) 0.6652(3) 0.47492(16) 0.0302(6) Uani 1 1 d . . . . .
N5 N 0.2937(3) 0.6295(2) 0.52296(16) 0.0389(6) Uani 1 1 d . . . . .
C21 C 0.9453(3) 0.7543(2) 0.39798(16) 0.0304(6) Uani 1 1 d . . . . .
C22 C 0.8680(4) 0.7141(3) 0.45019(18) 0.0374(7) Uani 1 1 d . . . . .
H22 H 0.795027 0.649392 0.440205 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8961(4) 0.7670(3) 0.51646(19) 0.0439(8) Uani 1 1 d . . . . .
H23 H 0.843440 0.738317 0.551717 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0016(5) 0.8622(3) 0.5309(2) 0.0510(10) Uani 1 1 d . . . . .
H24 H 1.021131 0.898971 0.576150 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0778(5) 0.9032(3) 0.4798(2) 0.0502(10) Uani 1 1 d . . . . .
H25 H 1.149369 0.968488 0.489734 0.060 Uiso 1 1 calc R U . . .
C26 C 1.0506(4) 0.8495(3) 0.4132(2) 0.0397(8) Uani 1 1 d . . . . .
H26 H 1.104266 0.878227 0.378279 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0265(3) 0.7480(2) 0.25955(16) 0.0277(6) Uani 1 1 d . . . . .
C32 C 0.9953(4) 0.8080(3) 0.20698(19) 0.0385(7) Uani 1 1 d . . . . .
H32 H 0.905734 0.821450 0.200021 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0945(5) 0.8487(4) 0.1644(2) 0.0556(11) Uani 1 1 d . . . . .
H33 H 1.072594 0.890080 0.128437 0.067 Uiso 1 1 calc R U . . .
C34 C 1.2254(4) 0.8295(4) 0.1740(2) 0.0543(11) Uani 1 1 d . . . . .
H34 H 1.292488 0.856929 0.144379 0.065 Uiso 1 1 calc R U . . .
C35 C 1.2577(4) 0.7708(3) 0.2263(2) 0.0453(9) Uani 1 1 d . . . . .
H35 H 1.347887 0.758291 0.233214 0.054 Uiso 1 1 calc R U . . .
C36 C 1.1597(4) 0.7298(3) 0.2690(2) 0.0374(7) Uani 1 1 d . . . . .
H36 H 1.182793 0.688970 0.305003 0.045 Uiso 1 1 calc R U . . .
C41 C 0.9119(3) 0.5630(2) 0.32088(17) 0.0281(6) Uani 1 1 d . . . . .
C42 C 0.8437(3) 0.4835(2) 0.26744(16) 0.0280(6) Uani 1 1 d . . . . .
C43 C 0.8622(4) 0.3879(3) 0.27100(19) 0.0344(7) Uani 1 1 d . . . . .
H43 H 0.815508 0.335306 0.233609 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9503(4) 0.3705(3) 0.3303(2) 0.0397(8) Uani 1 1 d . . . . .
H44 H 0.965746 0.305888 0.333268 0.048 Uiso 1 1 calc R U . . .
C45 C 1.0154(4) 0.4466(3) 0.3849(2) 0.0412(8) Uani 1 1 d . . . . .
H45 H 1.073328 0.433570 0.425859 0.049 Uiso 1 1 calc R U . . .
C46 C 0.9969(3) 0.5429(3) 0.38043(18) 0.0353(7) Uani 1 1 d . . . . .
H46 H 1.042649 0.594858 0.418280 0.042 Uiso 1 1 calc R U . . .
C51 C 0.7128(3) 0.5948(2) 0.11409(15) 0.0240(5) Uani 1 1 d . . . . .
C52 C 0.7975(3) 0.5421(2) 0.15237(15) 0.0252(6) Uani 1 1 d . . . . .
C53 C 0.9217(4) 0.5344(3) 0.13244(18) 0.0343(7) Uani 1 1 d . . . . .
H53 H 0.977327 0.498374 0.159094 0.041 Uiso 1 1 calc R U . . .
C54 C 0.9642(4) 0.5799(3) 0.07298(19) 0.0394(8) Uani 1 1 d . . . . .
H54 H 1.050063 0.575753 0.059252 0.047 Uiso 1 1 calc R U . . .
C55 C 0.8819(4) 0.6311(3) 0.03377(18) 0.0383(7) Uani 1 1 d . . . . .
H55 H 0.910649 0.661206 -0.007208 0.046 Uiso 1 1 calc R U . . .
C56 C 0.7572(3) 0.6386(3) 0.05417(16) 0.0306(6) Uani 1 1 d . . . . .
H56 H 0.701479 0.674024 0.026940 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4940(3) 0.6936(2) 0.08999(16) 0.0263(6) Uani 1 1 d . . . . .
C62 C 0.5532(4) 0.8003(3) 0.1000(2) 0.0375(7) Uani 1 1 d . . . . .
H62 H 0.628113 0.831492 0.139394 0.045 Uiso 1 1 calc R U . . .
C63 C 0.5027(5) 0.8607(3) 0.0524(2) 0.0499(9) Uani 1 1 d . . . . .
H63 H 0.544121 0.933028 0.058965 0.060 Uiso 1 1 calc R U . . .
C64 C 0.3916(5) 0.8153(3) -0.0048(2) 0.0497(9) Uani 1 1 d . . . . .
H64 H 0.357729 0.856543 -0.037511 0.060 Uiso 1 1 calc R U . . .
C65 C 0.3309(4) 0.7106(3) -0.0140(2) 0.0449(9) Uani 1 1 d . . . . .
H65 H 0.253927 0.679968 -0.052711 0.054 Uiso 1 1 calc R U . . .
C66 C 0.3812(4) 0.6492(3) 0.03280(18) 0.0348(7) Uani 1 1 d . . . . .
H66 H 0.338874 0.576947 0.025873 0.042 Uiso 1 1 calc R U . . .
C71 C 0.4282(3) 0.4958(2) 0.14583(15) 0.0260(6) Uani 1 1 d . . . . .
C72 C 0.4416(3) 0.4051(2) 0.11832(16) 0.0308(6) Uani 1 1 d . . . . .
H72 H 0.522905 0.406904 0.097865 0.037 Uiso 1 1 calc R U . . .
C73 C 0.3369(4) 0.3120(3) 0.1205(2) 0.0408(8) Uani 1 1 d . . . . .
H73 H 0.347067 0.250544 0.101652 0.049 Uiso 1 1 calc R U . . .
C74 C 0.2178(4) 0.3085(3) 0.1502(2) 0.0451(9) Uani 1 1 d . . . . .
H74 H 0.146864 0.244681 0.152017 0.054 Uiso 1 1 calc R U . . .
C75 C 0.2025(4) 0.3972(3) 0.1769(2) 0.0439(9) Uani 1 1 d . . . . .
H75 H 0.119986 0.394790 0.196602 0.053 Uiso 1 1 calc R U . . .
C76 C 0.3077(3) 0.4916(3) 0.17547(19) 0.0355(7) Uani 1 1 d . . . . .
H76 H 0.297071 0.552738 0.194637 0.043 Uiso 1 1 calc R U . . .
O1 O 0.7464(2) 0.49778(17) 0.21024(11) 0.0276(4) Uani 1 1 d . . . . .
B1 B 0.8269(8) 0.1070(4) 0.2156(4) 0.0699(16) Uani 1 1 d . . . . .
F1 F 0.6712(11) 0.0901(11) 0.1841(7) 0.350(8) Uani 1 1 d D U . . .
F2 F 0.8125(9) 0.1261(3) 0.2788(3) 0.158(5) Uani 0.818(12) 1 d D U P . .
F2' F 0.970(2) 0.134(2) 0.2499(19) 0.150(17) Uani 0.182(12) 1 d . . P . .
F3 F 0.8806(8) 0.1835(3) 0.1800(3) 0.154(3) Uani 1 1 d D U . . .
F4 F 0.8210(8) 0.0146(3) 0.1940(3) 0.147(2) Uani 1 1 d D U . . .
O1S O 0.4032(8) 0.2010(4) 0.3557(4) 0.0629(19) Uani 0.5 1 d . . P . .
C2S C 0.2931(11) 0.1124(8) 0.3611(7) 0.078(4) Uani 0.5 1 d . . P . .
H2S1 H 0.204953 0.129328 0.366316 0.094 Uiso 0.5 1 calc R U P . .
H2S2 H 0.321942 0.079023 0.403307 0.094 Uiso 0.5 1 calc R U P . .
C3S C 0.2649(12) 0.0446(6) 0.2980(5) 0.062(2) Uani 0.5 1 d . . P . .
H3S1 H 0.159901 0.018844 0.279115 0.074 Uiso 0.5 1 calc R U P . .
H3S2 H 0.298007 -0.014833 0.309670 0.074 Uiso 0.5 1 calc R U P . .
C4S C 0.3404(12) 0.0985(6) 0.2440(5) 0.062(3) Uani 0.5 1 d . . P . .
H4S1 H 0.271794 0.109169 0.203522 0.075 Uiso 0.5 1 calc R U P . .
H4S2 H 0.400388 0.060944 0.226394 0.075 Uiso 0.5 1 calc R U P . .
C5S C 0.4340(13) 0.2005(7) 0.2863(6) 0.093(5) Uani 0.5 1 d . . P . .
H5S1 H 0.537413 0.208459 0.288751 0.112 Uiso 0.5 1 calc R U P . .
H5S2 H 0.412985 0.258237 0.262599 0.112 Uiso 0.5 1 calc R U P . .
O2S O 0.0948(14) 0.0642(8) 0.0498(9) 0.140(5) Uani 0.5 1 d . U P . .
C6S C -0.0316(13) 0.0572(7) 0.0367(5) 0.061(2) Uani 0.5 1 d . U P . .
H6S1 H -0.040982 0.115099 0.009373 0.073 Uiso 0.5 1 calc R U P . .
H6S2 H -0.062038 0.066562 0.082221 0.073 Uiso 0.5 1 calc R U P . .
C7S C -0.1268(12) -0.0304(9) 0.0004(6) 0.070(3) Uani 0.5 1 d . U P . .
H7S1 H -0.143409 -0.083833 0.033922 0.084 Uiso 0.5 1 calc R U P . .
H7S2 H -0.219774 -0.017756 -0.015380 0.084 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.040(2) . y
Cu1 N10 2.070(3) . y
Cu1 P2 2.2197(8) . y
Cu1 P1 2.2567(8) . y
P1 C31 1.819(3) . ?
P1 C21 1.824(3) . ?
P1 C41 1.830(3) . ?
P2 C61 1.822(3) . ?
P2 C71 1.824(3) . ?
P2 C51 1.824(3) . ?
N1 C2 1.337(4) . ?
N1 C12 1.359(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(5) . ?
C4 H4 0.9500 . ?
C5 C12 1.394(4) . ?
C5 C3' 1.455(4) . ?
C6 C11 1.402(4) . ?
C6 C7 1.404(4) . ?
C6 C4' 1.453(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 N10 1.338(4) . ?
C9 H9 0.9500 . ?
N10 C11 1.353(4) . ?
C11 C12 1.465(4) . ?
Se1 N5 1.789(3) . ?
Se1 N2 1.790(3) . ?
N2 C3' 1.323(4) . ?
C3' C4' 1.434(5) . ?
C4' N5 1.325(4) . ?
C21 C26 1.390(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.383(5) . ?
C31 C36 1.401(4) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.392(4) . ?
C41 C42 1.395(4) . ?
C42 C43 1.388(4) . ?
C42 O1 1.397(4) . ?
C43 C44 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.395(4) . ?
C51 C52 1.405(4) . ?
C52 C53 1.383(4) . ?
C52 O1 1.387(4) . ?
C53 C54 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.397(4) . ?
C61 C62 1.400(4) . ?
C62 C63 1.391(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.392(4) . ?
C71 C76 1.396(4) . ?
C72 C73 1.391(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.403(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
B1 F2 1.276(8) . ?
B1 F3 1.303(7) . ?
B1 F4 1.308(7) . ?
B1 F2' 1.39(2) . ?
B1 F1 1.502(12) . ?
F2 F2' 1.72(3) . ?
F2' F3 1.76(3) . ?
O1S C2S 1.389(12) . ?
O1S C5S 1.420(16) . ?
C2S C3S 1.440(12) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.475(14) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.538(12) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O2S C7S 1.189(17) 2 ?
O2S C6S 1.209(16) . ?
C6S C7S 1.364(14) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N10 81.11(10) . . y
N1 Cu1 P2 127.72(7) . . y
N10 Cu1 P2 110.73(7) . . y
N1 Cu1 P1 107.31(7) . . y
N10 Cu1 P1 104.20(7) . . y
P2 Cu1 P1 117.47(3) . . y
C31 P1 C21 106.42(14) . . ?
C31 P1 C41 102.35(14) . . ?
C21 P1 C41 103.98(14) . . ?
C31 P1 Cu1 118.73(10) . . ?
C21 P1 Cu1 110.38(11) . . ?
C41 P1 Cu1 113.66(10) . . ?
C61 P2 C71 105.06(13) . . ?
C61 P2 C51 104.26(13) . . ?
C71 P2 C51 106.09(13) . . ?
C61 P2 Cu1 121.00(10) . . ?
C71 P2 Cu1 110.93(10) . . ?
C51 P2 Cu1 108.44(9) . . ?
C2 N1 C12 117.9(3) . . ?
C2 N1 Cu1 128.6(2) . . ?
C12 N1 Cu1 113.44(19) . . ?
N1 C2 C3 123.2(3) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C12 C5 C4 118.4(3) . . ?
C12 C5 C3' 118.3(3) . . ?
C4 C5 C3' 123.3(3) . . ?
C11 C6 C7 117.9(3) . . ?
C11 C6 C4' 118.4(3) . . ?
C7 C6 C4' 123.7(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N10 C9 C8 123.0(3) . . ?
N10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 N10 C11 118.1(3) . . ?
C9 N10 Cu1 129.3(2) . . ?
C11 N10 Cu1 112.56(19) . . ?
N10 C11 C6 122.5(3) . . ?
N10 C11 C12 116.5(2) . . ?
C6 C11 C12 120.9(3) . . ?
N1 C12 C5 122.4(3) . . ?
N1 C12 C11 116.3(2) . . ?
C5 C12 C11 121.3(3) . . ?
N5 Se1 N2 94.31(14) . . ?
C3' N2 Se1 106.3(3) . . ?
N2 C3' C4' 116.5(3) . . ?
N2 C3' C5 122.8(3) . . ?
C4' C3' C5 120.7(3) . . ?
N5 C4' C3' 116.9(3) . . ?
N5 C4' C6 122.8(3) . . ?
C3' C4' C6 120.3(3) . . ?
C4' N5 Se1 106.0(2) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P1 122.4(3) . . ?
C22 C21 P1 118.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P1 118.3(2) . . ?
C36 C31 P1 122.7(3) . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 P1 123.4(3) . . ?
C42 C41 P1 118.8(2) . . ?
C43 C42 C41 122.3(3) . . ?
C43 C42 O1 118.2(3) . . ?
C41 C42 O1 119.4(3) . . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.4(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C56 C51 C52 117.7(3) . . ?
C56 C51 P2 123.5(2) . . ?
C52 C51 P2 118.2(2) . . ?
C53 C52 O1 123.0(3) . . ?
C53 C52 C51 121.8(3) . . ?
O1 C52 C51 115.2(2) . . ?
C52 C53 C54 119.3(3) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.9(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 P2 123.1(2) . . ?
C62 C61 P2 117.9(2) . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 120.1(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C72 C71 C76 118.9(3) . . ?
C72 C71 P2 123.0(2) . . ?
C76 C71 P2 117.9(2) . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 119.9(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.0(3) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C52 O1 C42 119.3(2) . . ?
F2 B1 F3 118.6(5) . . ?
F2 B1 F4 119.5(6) . . ?
F3 B1 F4 119.9(6) . . ?
F2 B1 F2' 80.3(16) . . ?
F3 B1 F2' 81.3(17) . . ?
F4 B1 F2' 94.2(13) . . ?
F2 B1 F1 94.2(7) . . ?
F3 B1 F1 96.7(7) . . ?
F4 B1 F1 93.2(7) . . ?
F2' B1 F1 172.3(14) . . ?
B1 F2 F2' 52.8(10) . . ?
B1 F2' F2 46.9(9) . . ?
B1 F2' F3 47.1(8) . . ?
F2 F2' F3 79.1(8) . . ?
B1 F3 F2' 51.6(11) . . ?
C2S O1S C5S 109.7(7) . . ?
O1S C2S C3S 108.5(9) . . ?
O1S C2S H2S1 110.0 . . ?
C3S C2S H2S1 110.0 . . ?
O1S C2S H2S2 110.0 . . ?
C3S C2S H2S2 110.0 . . ?
H2S1 C2S H2S2 108.4 . . ?
C2S C3S C4S 110.4(8) . . ?
C2S C3S H3S1 109.6 . . ?
C4S C3S H3S1 109.6 . . ?
C2S C3S H3S2 109.6 . . ?
C4S C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 108.1 . . ?
C3S C4S C5S 101.5(8) . . ?
C3S C4S H4S1 111.5 . . ?
C5S C4S H4S1 111.5 . . ?
C3S C4S H4S2 111.5 . . ?
C5S C4S H4S2 111.5 . . ?
H4S1 C4S H4S2 109.3 . . ?
O1S C5S C4S 108.9(8) . . ?
O1S C5S H5S1 109.9 . . ?
C4S C5S H5S1 109.9 . . ?
O1S C5S H5S2 109.9 . . ?
C4S C5S H5S2 109.9 . . ?
H5S1 C5S H5S2 108.3 . . ?
C7S O2S C6S 109.4(14) 2 . ?
O2S C6S C7S 118.3(10) . . ?
O2S C6S H6S1 107.7 . . ?
C7S C6S H6S1 107.7 . . ?
O2S C6S H6S2 107.7 . . ?
C7S C6S H6S2 107.7 . . ?
H6S1 C6S H6S2 107.1 . . ?
O2S C7S C6S 117.6(10) 2 . ?
O2S C7S H7S1 107.9 2 . ?
C6S C7S H7S1 107.9 . . ?
O2S C7S H7S2 107.9 2 . ?
C6S C7S H7S2 107.9 . . ?
H7S1 C7S H7S2 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C2 C3 -0.5(5) . . . . ?
Cu1 N1 C2 C3 -176.8(3) . . . . ?
N1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C12 0.0(5) . . . . ?
C3 C4 C5 C3' -179.3(4) . . . . ?
C11 C6 C7 C8 -0.5(5) . . . . ?
C4' C6 C7 C8 179.7(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 N10 0.4(5) . . . . ?
C8 C9 N10 C11 -0.7(5) . . . . ?
C8 C9 N10 Cu1 178.2(2) . . . . ?
C9 N10 C11 C6 0.4(4) . . . . ?
Cu1 N10 C11 C6 -178.7(2) . . . . ?
C9 N10 C11 C12 179.4(3) . . . . ?
Cu1 N10 C11 C12 0.3(3) . . . . ?
C7 C6 C11 N10 0.2(4) . . . . ?
C4' C6 C11 N10 -180.0(3) . . . . ?
C7 C6 C11 C12 -178.8(3) . . . . ?
C4' C6 C11 C12 1.0(4) . . . . ?
C2 N1 C12 C5 1.0(4) . . . . ?
Cu1 N1 C12 C5 177.9(2) . . . . ?
C2 N1 C12 C11 -179.2(3) . . . . ?
Cu1 N1 C12 C11 -2.4(3) . . . . ?
C4 C5 C12 N1 -0.8(5) . . . . ?
C3' C5 C12 N1 178.5(3) . . . . ?
C4 C5 C12 C11 179.5(3) . . . . ?
C3' C5 C12 C11 -1.1(4) . . . . ?
N10 C11 C12 N1 1.4(4) . . . . ?
C6 C11 C12 N1 -179.5(3) . . . . ?
N10 C11 C12 C5 -178.9(3) . . . . ?
C6 C11 C12 C5 0.2(4) . . . . ?
N5 Se1 N2 C3' 0.4(3) . . . . ?
Se1 N2 C3' C4' -0.2(4) . . . . ?
Se1 N2 C3' C5 178.2(3) . . . . ?
C12 C5 C3' N2 -177.5(3) . . . . ?
C4 C5 C3' N2 1.8(6) . . . . ?
C12 C5 C3' C4' 0.9(5) . . . . ?
C4 C5 C3' C4' -179.8(3) . . . . ?
N2 C3' C4' N5 -0.3(5) . . . . ?
C5 C3' C4' N5 -178.8(3) . . . . ?
N2 C3' C4' C6 178.8(3) . . . . ?
C5 C3' C4' C6 0.3(5) . . . . ?
C11 C6 C4' N5 177.8(3) . . . . ?
C7 C6 C4' N5 -2.4(5) . . . . ?
C11 C6 C4' C3' -1.3(4) . . . . ?
C7 C6 C4' C3' 178.5(3) . . . . ?
C3' C4' N5 Se1 0.6(4) . . . . ?
C6 C4' N5 Se1 -178.5(2) . . . . ?
N2 Se1 N5 C4' -0.6(3) . . . . ?
C31 P1 C21 C26 17.7(3) . . . . ?
C41 P1 C21 C26 125.3(3) . . . . ?
Cu1 P1 C21 C26 -112.4(3) . . . . ?
C31 P1 C21 C22 -170.9(3) . . . . ?
C41 P1 C21 C22 -63.3(3) . . . . ?
Cu1 P1 C21 C22 59.0(3) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
P1 C21 C22 C23 -172.4(3) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
P1 C21 C26 C25 171.4(3) . . . . ?
C24 C25 C26 C21 0.5(6) . . . . ?
C21 P1 C31 C32 -109.2(3) . . . . ?
C41 P1 C31 C32 141.9(3) . . . . ?
Cu1 P1 C31 C32 15.9(3) . . . . ?
C21 P1 C31 C36 75.5(3) . . . . ?
C41 P1 C31 C36 -33.3(3) . . . . ?
Cu1 P1 C31 C36 -159.4(2) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
P1 C31 C32 C33 -175.1(3) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
P1 C31 C36 C35 175.0(3) . . . . ?
C31 P1 C41 C46 93.6(3) . . . . ?
C21 P1 C41 C46 -17.1(3) . . . . ?
Cu1 P1 C41 C46 -137.2(2) . . . . ?
C31 P1 C41 C42 -85.7(3) . . . . ?
C21 P1 C41 C42 163.6(2) . . . . ?
Cu1 P1 C41 C42 43.5(3) . . . . ?
C46 C41 C42 C43 -2.2(5) . . . . ?
P1 C41 C42 C43 177.1(2) . . . . ?
C46 C41 C42 O1 173.7(3) . . . . ?
P1 C41 C42 O1 -7.0(4) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
O1 C42 C43 C44 -175.1(3) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C42 C41 C46 C45 1.7(5) . . . . ?
P1 C41 C46 C45 -177.6(3) . . . . ?
C44 C45 C46 C41 0.3(5) . . . . ?
C61 P2 C51 C56 6.9(3) . . . . ?
C71 P2 C51 C56 117.5(3) . . . . ?
Cu1 P2 C51 C56 -123.3(2) . . . . ?
C61 P2 C51 C52 177.0(2) . . . . ?
C71 P2 C51 C52 -72.4(2) . . . . ?
Cu1 P2 C51 C52 46.8(2) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
P2 C51 C52 C53 -169.9(2) . . . . ?
C56 C51 C52 O1 -178.3(2) . . . . ?
P2 C51 C52 O1 11.1(3) . . . . ?
O1 C52 C53 C54 179.0(3) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C53 C54 C55 C56 0.9(6) . . . . ?
C54 C55 C56 C51 -0.1(5) . . . . ?
C52 C51 C56 C55 -0.7(4) . . . . ?
P2 C51 C56 C55 169.4(3) . . . . ?
C71 P2 C61 C66 -21.9(3) . . . . ?
C51 P2 C61 C66 89.4(3) . . . . ?
Cu1 P2 C61 C66 -148.3(2) . . . . ?
C71 P2 C61 C62 158.3(3) . . . . ?
C51 P2 C61 C62 -90.3(3) . . . . ?
Cu1 P2 C61 C62 31.9(3) . . . . ?
C66 C61 C62 C63 -1.7(5) . . . . ?
P2 C61 C62 C63 178.1(3) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C62 C63 C64 C65 0.5(7) . . . . ?
C63 C64 C65 C66 -1.1(6) . . . . ?
C64 C65 C66 C61 0.3(6) . . . . ?
C62 C61 C66 C65 1.1(5) . . . . ?
P2 C61 C66 C65 -178.6(3) . . . . ?
C61 P2 C71 C72 112.5(3) . . . . ?
C51 P2 C71 C72 2.4(3) . . . . ?
Cu1 P2 C71 C72 -115.1(2) . . . . ?
C61 P2 C71 C76 -73.5(3) . . . . ?
C51 P2 C71 C76 176.5(2) . . . . ?
Cu1 P2 C71 C76 58.9(3) . . . . ?
C76 C71 C72 C73 -0.2(5) . . . . ?
P2 C71 C72 C73 173.8(3) . . . . ?
C71 C72 C73 C74 0.0(5) . . . . ?
C72 C73 C74 C75 0.5(6) . . . . ?
C73 C74 C75 C76 -1.0(6) . . . . ?
C72 C71 C76 C75 -0.2(5) . . . . ?
P2 C71 C76 C75 -174.5(3) . . . . ?
C74 C75 C76 C71 0.8(5) . . . . ?
C53 C52 O1 C42 28.4(4) . . . . ?
C51 C52 O1 C42 -152.5(3) . . . . ?
C43 C42 O1 C52 -97.7(3) . . . . ?
C41 C42 O1 C52 86.2(3) . . . . ?
F3 B1 F2 F2' -74.5(15) . . . . ?
F4 B1 F2 F2' 89.4(16) . . . . ?
F1 B1 F2 F2' -174.5(16) . . . . ?
F3 B1 F2' F2 121.1(6) . . . . ?
F4 B1 F2' F2 -119.3(6) . . . . ?
F2 B1 F2' F3 -121.1(6) . . . . ?
F4 B1 F2' F3 119.6(6) . . . . ?
B1 F2 F2' F3 39.7(7) . . . . ?
F2 B1 F3 F2' 73.9(14) . . . . ?
F4 B1 F3 F2' -89.9(15) . . . . ?
F1 B1 F3 F2' 172.5(15) . . . . ?
F2 F2' F3 B1 -39.5(8) . . . . ?
C5S O1S C2S C3S 8.8(14) . . . . ?
O1S C2S C3S C4S -10.9(14) . . . . ?
C2S C3S C4S C5S 8.2(13) . . . . ?
C2S O1S C5S C4S -3.6(13) . . . . ?
C3S C4S C5S O1S -2.9(12) . . . . ?
C7S O2S C6S C7S 41.6(19) 2 . . . ?
O2S C6S C7S O2S -45(2) . . . 2 ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.118

