# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2010464'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 B Cu F4 N2 O6 P2'
_chemical_formula_weight         937.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   25.4340(18)
_cell_length_b                   14.4471(10)
_cell_length_c                   25.2689(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.579(2)
_cell_angle_gamma                90
_cell_volume                     9203.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65019
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         25.743
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8762
_reflns_number_gt                6700
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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)+(0.0581P)²+14.4351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8762
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.008
_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 0.59810(2) 0.26719(2) 0.58214(2) 0.04613(12) Uani 1 1 d . . . . .
P2 P 0.60221(3) 0.30630(5) 0.49568(3) 0.04153(17) Uani 1 1 d . . . . .
P1 P 0.52182(3) 0.21691(5) 0.61087(3) 0.04286(17) Uani 1 1 d . . . . .
O3 O 0.35311(9) 0.13779(19) 0.42836(9) 0.0727(7) Uani 1 1 d . . . . .
O4 O 0.39017(9) 0.35197(18) 0.36532(9) 0.0749(7) Uani 1 1 d . . . . .
O5 O 0.69739(10) 0.01722(16) 0.36821(10) 0.0754(7) Uani 1 1 d . . . . .
O1 O 0.56290(11) -0.13326(16) 0.73552(9) 0.0773(7) Uani 1 1 d . . . . .
O2 O 0.40845(12) 0.48697(17) 0.73415(11) 0.0883(8) Uani 1 1 d . . . . .
N2 N 0.65599(12) 0.1673(2) 0.59909(11) 0.0658(7) Uani 1 1 d . . . . .
N1 N 0.63513(11) 0.35889(19) 0.63526(11) 0.0613(7) Uani 1 1 d . . . . .
C19 C 0.46852(10) 0.18604(18) 0.55789(10) 0.0427(6) Uani 1 1 d . . . . .
C26 C 0.53854(11) 0.32254(18) 0.45448(10) 0.0433(6) Uani 1 1 d . . . . .
O6 O 0.73132(11) 0.63891(18) 0.45827(13) 0.0957(9) Uani 1 1 d . . . . .
C33 C 0.63450(11) 0.21864(17) 0.45889(10) 0.0428(6) Uani 1 1 d . . . . .
C34 C 0.66857(13) 0.2393(2) 0.42234(13) 0.0560(7) Uani 1 1 d . . . . .
H34 H 0.677675 0.300712 0.417301 0.067 Uiso 1 1 calc R U . . .
C12 C 0.49009(11) 0.29823(18) 0.65159(10) 0.0457(6) Uani 1 1 d . . . . .
C17 C 0.49876(12) 0.39206(19) 0.64577(11) 0.0490(6) Uani 1 1 d . . . . .
H17 H 0.522597 0.411729 0.623205 0.059 Uiso 1 1 calc R U . . .
C5 C 0.53133(11) 0.11197(18) 0.65128(10) 0.0454(6) Uani 1 1 d . . . . .
C31 C 0.49865(12) 0.3684(2) 0.47605(11) 0.0515(7) Uani 1 1 d . . . . .
H31 H 0.505441 0.391249 0.510689 0.062 Uiso 1 1 calc R U . . .
C10 C 0.49854(12) 0.0348(2) 0.64378(12) 0.0531(7) Uani 1 1 d . . . . .
H10 H 0.468515 0.036885 0.618448 0.064 Uiso 1 1 calc R U . . .
C24 C 0.41645(12) 0.2166(2) 0.55634(11) 0.0533(7) Uani 1 1 d . . . . .
H24 H 0.406797 0.250124 0.584946 0.064 Uiso 1 1 calc R U . . .
C38 C 0.62292(11) 0.12629(18) 0.46624(11) 0.0494(7) Uani 1 1 d . . . . .
H38 H 0.601353 0.110454 0.491828 0.059 Uiso 1 1 calc R U . . .
C37 C 0.64254(12) 0.05682(19) 0.43658(11) 0.0515(7) Uani 1 1 d . . . . .
H37 H 0.633522 -0.004648 0.441585 0.062 Uiso 1 1 calc R U . . .
C27 C 0.52722(11) 0.28975(19) 0.40217(11) 0.0484(6) Uani 1 1 d . . . . .
H27 H 0.553347 0.259001 0.386513 0.058 Uiso 1 1 calc R U . . .
C13 C 0.45475(13) 0.2708(2) 0.68651(12) 0.0566(7) Uani 1 1 d . . . . .
H13 H 0.448890 0.208081 0.691616 0.068 Uiso 1 1 calc R U . . .
C45 C 0.62149(12) 0.47264(19) 0.44262(12) 0.0529(7) Uani 1 1 d . . . . .
H45 H 0.589415 0.462033 0.421233 0.063 Uiso 1 1 calc R U . . .
C40 C 0.63821(10) 0.41141(18) 0.48333(10) 0.0431(6) Uani 1 1 d . . . . .
C6 C 0.57539(13) 0.1070(2) 0.69012(11) 0.0531(7) Uani 1 1 d . . . . .
H6 H 0.597805 0.157826 0.696170 0.064 Uiso 1 1 calc R U . . .
C36 C 0.67557(12) 0.0798(2) 0.39958(11) 0.0519(7) Uani 1 1 d . . . . .
C22 C 0.39261(11) 0.1487(2) 0.47004(11) 0.0514(7) Uani 1 1 d . . . . .
C23 C 0.37881(12) 0.1979(2) 0.51303(12) 0.0569(7) Uani 1 1 d . . . . .
H23 H 0.344128 0.218394 0.512833 0.068 Uiso 1 1 calc R U . . .
C20 C 0.48081(12) 0.1347(2) 0.51515(12) 0.0544(7) Uani 1 1 d . . . . .
H20 H 0.515121 0.112092 0.515732 0.065 Uiso 1 1 calc R U . . .
C28 C 0.47773(12) 0.3025(2) 0.37355(11) 0.0555(7) Uani 1 1 d . . . . .
H28 H 0.470924 0.280916 0.338641 0.067 Uiso 1 1 calc R U . . .
C16 C 0.47258(12) 0.4573(2) 0.67295(12) 0.0552(7) Uani 1 1 d . . . . .
H16 H 0.479024 0.520089 0.668758 0.066 Uiso 1 1 calc R U . . .
C21 C 0.44346(12) 0.1158(2) 0.47130(12) 0.0560(7) Uani 1 1 d . . . . .
H21 H 0.452784 0.081110 0.442967 0.067 Uiso 1 1 calc R U . . .
C43 C 0.69858(12) 0.5658(2) 0.46405(14) 0.0610(8) Uani 1 1 d . . . . .
C44 C 0.65132(13) 0.5495(2) 0.43284(13) 0.0585(8) Uani 1 1 d . . . . .
H44 H 0.639278 0.589782 0.405190 0.070 Uiso 1 1 calc R U . . .
C29 C 0.43834(12) 0.3469(2) 0.39617(12) 0.0528(7) Uani 1 1 d . . . . .
C1 C 0.66169(13) 0.3963(2) 0.66784(13) 0.0590(8) Uani 1 1 d . . . . .
C15 C 0.43702(13) 0.4286(2) 0.70614(12) 0.0582(8) Uani 1 1 d . . . . .
C8 C 0.55417(14) -0.0492(2) 0.71077(11) 0.0569(8) Uani 1 1 d . . . . .
C35 C 0.68947(14) 0.1710(2) 0.39308(13) 0.0628(8) Uani 1 1 d . . . . .
H35 H 0.712821 0.186437 0.369092 0.075 Uiso 1 1 calc R U . . .
C7 C 0.58628(14) 0.0268(2) 0.72002(11) 0.0600(8) Uani 1 1 d . . . . .
H7 H 0.615463 0.024751 0.746369 0.072 Uiso 1 1 calc R U . . .
C30 C 0.44908(12) 0.3812(2) 0.44762(12) 0.0566(7) Uani 1 1 d . . . . .
H30 H 0.423000 0.412794 0.462910 0.068 Uiso 1 1 calc R U . . .
C41 C 0.68590(13) 0.4300(2) 0.51495(13) 0.0625(8) Uani 1 1 d . . . . .
H41 H 0.697824 0.390510 0.543063 0.075 Uiso 1 1 calc R U . . .
C9 C 0.50968(13) -0.0447(2) 0.67313(12) 0.0587(8) Uani 1 1 d . . . . .
H9 H 0.487177 -0.095494 0.667592 0.070 Uiso 1 1 calc R U . . .
C3 C 0.69126(15) 0.1235(2) 0.61340(15) 0.0686(9) Uani 1 1 d . . . . .
C42 C 0.71573(14) 0.5059(3) 0.50526(15) 0.0747(10) Uani 1 1 d . . . . .
H42 H 0.747747 0.516952 0.526651 0.090 Uiso 1 1 calc R U . . .
C14 C 0.42852(14) 0.3351(2) 0.71343(13) 0.0647(8) Uani 1 1 d . . . . .
H14 H 0.405092 0.315747 0.736520 0.078 Uiso 1 1 calc R U . . .
C25 C 0.36790(15) 0.1085(3) 0.37879(13) 0.0782(10) Uani 1 1 d . . . . .
H25A H 0.336807 0.103428 0.352923 0.117 Uiso 1 1 calc R U . . .
H25B H 0.391775 0.152859 0.366728 0.117 Uiso 1 1 calc R U . . .
H25C H 0.385114 0.049326 0.383190 0.117 Uiso 1 1 calc R U . . .
C2 C 0.69694(16) 0.4445(3) 0.70886(15) 0.0803(11) Uani 1 1 d . . . . .
H2A H 0.732264 0.444827 0.699365 0.120 Uiso 1 1 calc R U . . .
H2B H 0.696892 0.413432 0.742431 0.120 Uiso 1 1 calc R U . . .
H2C H 0.684922 0.507054 0.711840 0.120 Uiso 1 1 calc R U . . .
C39 C 0.67935(18) -0.0756(2) 0.36823(16) 0.0854(12) Uani 1 1 d . . . . .
H39A H 0.697754 -0.111978 0.344719 0.128 Uiso 1 1 calc R U . . .
H39B H 0.686130 -0.100280 0.403754 0.128 Uiso 1 1 calc R U . . .
H39C H 0.641943 -0.077442 0.356237 0.128 Uiso 1 1 calc R U . . .
C46 C 0.72357(16) 0.6888(3) 0.4099(2) 0.1003(16) Uani 1 1 d . . . . .
H46A H 0.749077 0.737995 0.411201 0.150 Uiso 1 1 calc R U . . .
H46B H 0.727934 0.648055 0.380831 0.150 Uiso 1 1 calc R U . . .
H46C H 0.688418 0.714333 0.404885 0.150 Uiso 1 1 calc R U . . .
C32 C 0.34609(15) 0.3790(3) 0.39080(17) 0.0862(12) Uani 1 1 d . . . . .
H32A H 0.314717 0.380047 0.365120 0.129 Uiso 1 1 calc R U . . .
H32B H 0.341453 0.335726 0.418622 0.129 Uiso 1 1 calc R U . . .
H32C H 0.352300 0.439664 0.405902 0.129 Uiso 1 1 calc R U . . .
C18 C 0.4126(2) 0.5837(3) 0.72629(19) 0.1021(15) Uani 1 1 d . . . . .
H18A H 0.390538 0.615646 0.748376 0.153 Uiso 1 1 calc R U . . .
H18B H 0.448776 0.602652 0.735678 0.153 Uiso 1 1 calc R U . . .
H18C H 0.401207 0.598222 0.689489 0.153 Uiso 1 1 calc R U . . .
C4 C 0.73690(18) 0.0656(3) 0.6332(2) 0.1194(18) Uani 1 1 d . . . . .
H4A H 0.768006 0.103656 0.640160 0.179 Uiso 1 1 calc R U . . .
H4B H 0.742192 0.019872 0.606884 0.179 Uiso 1 1 calc R U . . .
H4C H 0.730443 0.035482 0.665589 0.179 Uiso 1 1 calc R U . . .
C11 C 0.6101(2) -0.1445(3) 0.77123(19) 0.1103(16) Uani 1 1 d . . . . .
H11A H 0.611427 -0.205943 0.785745 0.165 Uiso 1 1 calc R U . . .
H11B H 0.640160 -0.134772 0.752529 0.165 Uiso 1 1 calc R U . . .
H11C H 0.610877 -0.100240 0.799686 0.165 Uiso 1 1 calc R U . . .
B1 B 0.7556(3) 0.7124(5) 0.7453(2) 0.110(2) Uani 1 1 d . . . . .
F2 F 0.74673(18) 0.7465(3) 0.79123(14) 0.1618(15) Uani 1 1 d . . . . .
F3 F 0.7403(3) 0.7679(5) 0.70540(19) 0.272(3) Uani 1 1 d . . . . .
F4 F 0.80838(19) 0.7239(4) 0.7478(2) 0.223(2) Uani 1 1 d . . . . .
F1 F 0.7634(8) 0.6185(6) 0.7428(6) 0.197(8) Uani 0.54(2) 1 d . . P A 1
F1A F 0.7211(8) 0.6568(11) 0.7316(6) 0.216(8) Uani 0.46(2) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.027(3) . ?
Cu1 N2 2.066(3) . ?
Cu1 P2 2.2721(7) . ?
Cu1 P1 2.2784(8) . ?
P2 C26 1.821(3) . ?
P2 C40 1.821(3) . ?
P2 C33 1.829(3) . ?
P1 C12 1.819(3) . ?
P1 C5 1.826(3) . ?
P1 C19 1.830(3) . ?
O3 C22 1.365(3) . ?
O3 C25 1.419(4) . ?
O4 C29 1.365(4) . ?
O4 C32 1.419(4) . ?
O5 C36 1.367(3) . ?
O5 C39 1.417(4) . ?
O1 C8 1.371(4) . ?
O1 C11 1.413(5) . ?
O2 C15 1.369(4) . ?
O2 C18 1.417(5) . ?
N2 C3 1.118(4) . ?
N1 C1 1.131(4) . ?
C19 C20 1.380(4) . ?
C19 C24 1.391(4) . ?
C26 C31 1.383(4) . ?
C26 C27 1.398(4) . ?
O6 C43 1.365(4) . ?
O6 C46 1.409(5) . ?
C33 C34 1.380(4) . ?
C33 C38 1.384(4) . ?
C34 C35 1.381(4) . ?
C34 H34 0.9300 . ?
C12 C17 1.384(4) . ?
C12 C13 1.397(4) . ?
C17 C16 1.387(4) . ?
C17 H17 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C10 1.391(4) . ?
C31 C30 1.379(4) . ?
C31 H31 0.9300 . ?
C10 C9 1.375(4) . ?
C10 H10 0.9300 . ?
C24 C23 1.382(4) . ?
C24 H24 0.9300 . ?
C38 C37 1.384(4) . ?
C38 H38 0.9300 . ?
C37 C36 1.377(4) . ?
C37 H37 0.9300 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C45 C40 1.381(4) . ?
C45 C44 1.385(4) . ?
C45 H45 0.9300 . ?
C40 C41 1.388(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C36 C35 1.380(4) . ?
C22 C21 1.374(4) . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C16 C15 1.376(4) . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C43 C44 1.368(5) . ?
C43 C42 1.380(5) . ?
C44 H44 0.9300 . ?
C29 C30 1.385(4) . ?
C1 C2 1.455(5) . ?
C15 C14 1.385(5) . ?
C8 C7 1.369(5) . ?
C8 C9 1.380(4) . ?
C35 H35 0.9300 . ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9300 . ?
C9 H9 0.9300 . ?
C3 C4 1.464(5) . ?
C42 H42 0.9300 . ?
C14 H14 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B1 F1A 1.206(11) . ?
B1 F2 1.306(6) . ?
B1 F3 1.307(9) . ?
B1 F4 1.347(8) . ?
B1 F1 1.374(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 93.63(12) . . ?
N1 Cu1 P2 113.45(8) . . ?
N2 Cu1 P2 104.55(8) . . ?
N1 Cu1 P1 109.76(8) . . ?
N2 Cu1 P1 108.94(8) . . ?
P2 Cu1 P1 122.33(3) . . ?
C26 P2 C40 102.93(12) . . ?
C26 P2 C33 102.92(12) . . ?
C40 P2 C33 102.75(12) . . ?
C26 P2 Cu1 115.57(9) . . ?
C40 P2 Cu1 117.39(9) . . ?
C33 P2 Cu1 113.41(8) . . ?
C12 P1 C5 104.83(12) . . ?
C12 P1 C19 103.30(12) . . ?
C5 P1 C19 103.74(12) . . ?
C12 P1 Cu1 115.74(9) . . ?
C5 P1 Cu1 112.79(9) . . ?
C19 P1 Cu1 115.10(9) . . ?
C22 O3 C25 117.5(2) . . ?
C29 O4 C32 117.3(3) . . ?
C36 O5 C39 118.0(3) . . ?
C8 O1 C11 117.7(3) . . ?
C15 O2 C18 118.7(3) . . ?
C3 N2 Cu1 169.0(3) . . ?
C1 N1 Cu1 167.1(3) . . ?
C20 C19 C24 117.5(3) . . ?
C20 C19 P1 118.8(2) . . ?
C24 C19 P1 123.6(2) . . ?
C31 C26 C27 117.7(3) . . ?
C31 C26 P2 118.7(2) . . ?
C27 C26 P2 123.6(2) . . ?
C43 O6 C46 118.1(3) . . ?
C34 C33 C38 117.5(2) . . ?
C34 C33 P2 123.7(2) . . ?
C38 C33 P2 118.8(2) . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C17 C12 C13 118.0(3) . . ?
C17 C12 P1 118.9(2) . . ?
C13 C12 P1 123.0(2) . . ?
C12 C17 C16 121.3(3) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C6 C5 C10 117.9(3) . . ?
C6 C5 P1 118.2(2) . . ?
C10 C5 P1 123.8(2) . . ?
C30 C31 C26 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C37 C38 C33 121.9(3) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C40 C45 C44 121.6(3) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C40 C41 117.7(3) . . ?
C45 C40 P2 123.3(2) . . ?
C41 C40 P2 118.9(2) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O5 C36 C37 124.4(3) . . ?
O5 C36 C35 115.6(3) . . ?
C37 C36 C35 120.0(3) . . ?
O3 C22 C21 124.9(3) . . ?
O3 C22 C23 115.4(3) . . ?
C21 C22 C23 119.7(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O6 C43 C44 125.0(3) . . ?
O6 C43 C42 115.5(3) . . ?
C44 C43 C42 119.6(3) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O4 C29 C28 115.8(3) . . ?
O4 C29 C30 124.6(3) . . ?
C28 C29 C30 119.5(3) . . ?
N1 C1 C2 178.5(4) . . ?
O2 C15 C16 124.4(3) . . ?
O2 C15 C14 115.4(3) . . ?
C16 C15 C14 120.1(3) . . ?
O1 C8 C7 125.1(3) . . ?
O1 C8 C9 115.1(3) . . ?
C7 C8 C9 119.7(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C3 C4 178.7(4) . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1A B1 F2 107.6(13) . . ?
F1A B1 F3 93.2(8) . . ?
F2 B1 F3 112.7(7) . . ?
F1A B1 F4 141.1(14) . . ?
F2 B1 F4 101.5(5) . . ?
F3 B1 F4 98.9(6) . . ?
F2 B1 F1 117.2(8) . . ?
F3 B1 F1 126.9(9) . . ?
F4 B1 F1 88.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 P1 C19 C20 171.0(2) . . . . ?
C5 P1 C19 C20 -79.9(2) . . . . ?
Cu1 P1 C19 C20 43.8(2) . . . . ?
C12 P1 C19 C24 -4.7(3) . . . . ?
C5 P1 C19 C24 104.5(2) . . . . ?
Cu1 P1 C19 C24 -131.8(2) . . . . ?
C40 P2 C26 C31 -88.1(2) . . . . ?
C33 P2 C26 C31 165.3(2) . . . . ?
Cu1 P2 C26 C31 41.1(2) . . . . ?
C40 P2 C26 C27 93.0(2) . . . . ?
C33 P2 C26 C27 -13.6(3) . . . . ?
Cu1 P2 C26 C27 -137.8(2) . . . . ?
C26 P2 C33 C34 93.9(3) . . . . ?
C40 P2 C33 C34 -12.8(3) . . . . ?
Cu1 P2 C33 C34 -140.5(2) . . . . ?
C26 P2 C33 C38 -83.6(2) . . . . ?
C40 P2 C33 C38 169.7(2) . . . . ?
Cu1 P2 C33 C38 42.0(3) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
P2 C33 C34 C35 -175.9(3) . . . . ?
C5 P1 C12 C17 150.6(2) . . . . ?
C19 P1 C12 C17 -101.0(2) . . . . ?
Cu1 P1 C12 C17 25.7(3) . . . . ?
C5 P1 C12 C13 -33.2(3) . . . . ?
C19 P1 C12 C13 75.2(3) . . . . ?
Cu1 P1 C12 C13 -158.1(2) . . . . ?
C13 C12 C17 C16 -1.1(4) . . . . ?
P1 C12 C17 C16 175.3(2) . . . . ?
C12 P1 C5 C6 -82.5(2) . . . . ?
C19 P1 C5 C6 169.4(2) . . . . ?
Cu1 P1 C5 C6 44.2(2) . . . . ?
C12 P1 C5 C10 100.7(3) . . . . ?
C19 P1 C5 C10 -7.3(3) . . . . ?
Cu1 P1 C5 C10 -132.5(2) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
P2 C26 C31 C30 -178.4(2) . . . . ?
C6 C5 C10 C9 -1.1(4) . . . . ?
P1 C5 C10 C9 175.6(2) . . . . ?
C20 C19 C24 C23 -1.4(4) . . . . ?
P1 C19 C24 C23 174.2(2) . . . . ?
C34 C33 C38 C37 -2.9(4) . . . . ?
P2 C33 C38 C37 174.7(2) . . . . ?
C33 C38 C37 C36 1.6(5) . . . . ?
C31 C26 C27 C28 -0.4(4) . . . . ?
P2 C26 C27 C28 178.5(2) . . . . ?
C17 C12 C13 C14 1.3(5) . . . . ?
P1 C12 C13 C14 -174.9(3) . . . . ?
C44 C45 C40 C41 0.9(4) . . . . ?
C44 C45 C40 P2 -176.7(2) . . . . ?
C26 P2 C40 C45 -12.6(3) . . . . ?
C33 P2 C40 C45 94.1(3) . . . . ?
Cu1 P2 C40 C45 -140.7(2) . . . . ?
C26 P2 C40 C41 169.9(2) . . . . ?
C33 P2 C40 C41 -83.5(3) . . . . ?
Cu1 P2 C40 C41 41.7(3) . . . . ?
C10 C5 C6 C7 0.6(4) . . . . ?
P1 C5 C6 C7 -176.3(2) . . . . ?
C39 O5 C36 C37 9.1(5) . . . . ?
C39 O5 C36 C35 -172.2(3) . . . . ?
C38 C37 C36 O5 179.8(3) . . . . ?
C38 C37 C36 C35 1.1(5) . . . . ?
C25 O3 C22 C21 -14.3(5) . . . . ?
C25 O3 C22 C23 165.0(3) . . . . ?
O3 C22 C23 C24 -177.1(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C19 C24 C23 C22 -0.5(5) . . . . ?
C24 C19 C20 C21 1.8(4) . . . . ?
P1 C19 C20 C21 -174.1(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C12 C17 C16 C15 -0.4(5) . . . . ?
O3 C22 C21 C20 177.3(3) . . . . ?
C23 C22 C21 C20 -1.9(5) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C46 O6 C43 C44 -16.4(5) . . . . ?
C46 O6 C43 C42 164.2(3) . . . . ?
O6 C43 C44 C45 180.0(3) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C40 C45 C44 C43 0.0(5) . . . . ?
C32 O4 C29 C28 166.9(3) . . . . ?
C32 O4 C29 C30 -11.9(5) . . . . ?
C27 C28 C29 O4 -177.0(3) . . . . ?
C27 C28 C29 C30 1.8(4) . . . . ?
C18 O2 C15 C16 4.4(5) . . . . ?
C18 O2 C15 C14 -176.2(4) . . . . ?
C17 C16 C15 O2 -178.9(3) . . . . ?
C17 C16 C15 C14 1.7(5) . . . . ?
C11 O1 C8 C7 -3.7(5) . . . . ?
C11 O1 C8 C9 174.9(3) . . . . ?
O5 C36 C35 C34 178.8(3) . . . . ?
C37 C36 C35 C34 -2.4(5) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
O1 C8 C7 C6 175.9(3) . . . . ?
C9 C8 C7 C6 -2.6(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C26 C31 C30 C29 0.6(5) . . . . ?
O4 C29 C30 C31 177.0(3) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C45 C40 C41 C42 -1.1(5) . . . . ?
P2 C40 C41 C42 176.6(3) . . . . ?
C5 C10 C9 C8 -0.2(5) . . . . ?
O1 C8 C9 C10 -176.6(3) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
O6 C43 C42 C41 179.8(3) . . . . ?
C44 C43 C42 C41 0.3(6) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
O2 C15 C14 C13 179.1(3) . . . . ?
C16 C15 C14 C13 -1.5(5) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2010465'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H37 B Cu F4 N O P2'
_chemical_formula_weight         796.02

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.1481(6)
_cell_length_b                   15.2715(8)
_cell_length_c                   24.6619(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.862(3)
_cell_angle_gamma                90
_cell_volume                     3821.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4738
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.40

_exptl_crystal_description       PLATE
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29407
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         26.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7597
_reflns_number_gt                5410
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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)+(0.0485P)²+0.6044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.40756(3) 0.29898(2) 0.61840(2) 0.01705(11) Uani 1 1 d . . . . .
P1 P 0.42356(7) 0.17918(4) 0.56885(3) 0.01491(17) Uani 1 1 d . . . . .
P2 P 0.34712(8) 0.32555(5) 0.70382(3) 0.01686(17) Uani 1 1 d . . . . .
F2 F -0.02949(18) 0.65111(12) 0.52216(7) 0.0359(5) Uani 1 1 d . . . . .
F1 F -0.04813(18) 0.75146(12) 0.45445(7) 0.0369(5) Uani 1 1 d . . . . .
O1 O 0.60210(19) 0.36655(12) 0.62103(7) 0.0225(5) Uani 1 1 d . . . . .
F4 F 0.1178(2) 0.76122(14) 0.51693(7) 0.0517(6) Uani 1 1 d . . . . .
F3 F 0.1187(2) 0.65506(14) 0.45452(7) 0.0546(6) Uani 1 1 d . . . . .
N1 N 0.3710(2) 0.41408(14) 0.57970(8) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.2959(3) 0.09640(17) 0.57489(10) 0.0158(6) Uani 1 1 d . . . . .
C5 C 0.4695(3) 0.47348(17) 0.57984(10) 0.0188(6) Uani 1 1 d . . . . .
C20 C 0.5732(3) 0.11834(18) 0.58538(10) 0.0177(6) Uani 1 1 d . . . . .
C19 C 0.2434(3) 0.08078(18) 0.62570(10) 0.0192(6) Uani 1 1 d . . . . .
H19 H 0.264828 0.118694 0.655076 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4109(3) 0.43318(18) 0.72280(10) 0.0184(6) Uani 1 1 d . . . . .
C22 C 0.6863(3) -0.01370(19) 0.61139(11) 0.0244(7) Uani 1 1 d . . . . .
H22 H 0.684237 -0.074373 0.619830 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5710(3) 0.02919(18) 0.59751(10) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.490023 -0.002050 0.596212 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5962(3) 0.44171(19) 0.60376(11) 0.0210(7) Uani 1 1 d . . . . .
C15 C 0.2606(3) 0.04118(18) 0.53223(11) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.294874 0.051537 0.497175 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1279(3) -0.04408(19) 0.59109(12) 0.0247(7) Uani 1 1 d . . . . .
H17 H 0.071644 -0.092809 0.596870 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4297(3) 0.20039(17) 0.49580(10) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.1704(3) 0.33617(18) 0.71277(10) 0.0187(6) Uani 1 1 d . . . . .
C13 C 0.3175(3) 0.23588(18) 0.47139(11) 0.0220(7) Uani 1 1 d . . . . .
H13 H 0.241387 0.246436 0.492382 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4064(3) 0.25308(18) 0.75730(11) 0.0215(7) Uani 1 1 d . . . . .
C9 C 0.5416(3) 0.18653(18) 0.46507(11) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.619061 0.162593 0.481298 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8038(3) 0.0304(2) 0.61311(11) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.882670 0.000296 0.622703 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5366(3) 0.4414(2) 0.74561(11) 0.0245(7) Uani 1 1 d . . . . .
H33 H 0.585209 0.390497 0.755403 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1609(3) 0.01094(19) 0.63371(11) 0.0234(7) Uani 1 1 d . . . . .
H18 H 0.126374 0.000326 0.668687 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3161(3) 0.25582(19) 0.41684(11) 0.0296(8) Uani 1 1 d . . . . .
H12 H 0.238627 0.279183 0.400266 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1769(3) -0.02802(19) 0.54010(11) 0.0243(7) Uani 1 1 d . . . . .
H16 H 0.152676 -0.064838 0.510542 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4271(4) 0.2419(2) 0.38624(11) 0.0309(8) Uani 1 1 d . . . . .
H11 H 0.425955 0.255684 0.348670 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2538(3) 0.43761(19) 0.55964(11) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.184911 0.395502 0.558889 0.031 Uiso 1 1 calc R U . . .
C41 C -0.1018(3) 0.3538(2) 0.71983(13) 0.0338(8) Uani 1 1 d . . . . .
H41 H -0.194807 0.359047 0.722485 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5387(3) 0.2082(2) 0.41005(11) 0.0300(8) Uani 1 1 d . . . . .
H10 H 0.615058 0.199487 0.388916 0.036 Uiso 1 1 calc R U . . .
C43 C 0.0869(3) 0.30554(18) 0.67178(11) 0.0221(7) Uani 1 1 d . . . . .
H43 H 0.123143 0.277284 0.641081 0.027 Uiso 1 1 calc R U . . .
C39 C 0.1142(3) 0.3765(2) 0.75757(11) 0.0274(7) Uani 1 1 d . . . . .
H39 H 0.169360 0.398576 0.785892 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4776(3) 0.1795(2) 0.74325(12) 0.0316(8) Uani 1 1 d . . . . .
H27 H 0.497260 0.168768 0.706304 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3823(3) 0.2678(2) 0.81213(11) 0.0312(8) Uani 1 1 d . . . . .
H31 H 0.335252 0.318675 0.822622 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6928(3) 0.1629(2) 0.58794(11) 0.0247(7) Uani 1 1 d . . . . .
H25 H 0.695141 0.223978 0.580719 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4510(3) 0.55721(19) 0.55998(11) 0.0284(7) Uani 1 1 d . . . . .
H4 H 0.521601 0.598050 0.560309 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4939(3) 0.1364(2) 0.83672(13) 0.0379(9) Uani 1 1 d . . . . .
H29 H 0.522802 0.096127 0.863707 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7131(3) 0.5006(2) 0.60832(13) 0.0313(8) Uani 1 1 d . . . . .
H7A H 0.691338 0.557783 0.592591 0.047 Uiso 1 1 calc R U . . .
H7B H 0.737893 0.507840 0.646615 0.047 Uiso 1 1 calc R U . . .
H7C H 0.786925 0.474739 0.588749 0.047 Uiso 1 1 calc R U . . .
C42 C -0.0481(3) 0.3157(2) 0.67510(12) 0.0295(7) Uani 1 1 d . . . . .
H42 H -0.103713 0.296082 0.646242 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3414(3) 0.50859(19) 0.70873(11) 0.0282(7) Uani 1 1 d . . . . .
H37 H 0.256018 0.503882 0.692688 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2279(3) 0.5206(2) 0.53983(12) 0.0329(8) Uani 1 1 d . . . . .
H2 H 0.142477 0.535708 0.526631 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0211(3) 0.3848(2) 0.76113(12) 0.0332(8) Uani 1 1 d . . . . .
H40 H -0.058515 0.411774 0.792000 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8080(3) 0.1191(2) 0.60087(12) 0.0292(7) Uani 1 1 d . . . . .
H24 H 0.889723 0.149451 0.601390 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5911(4) 0.5238(2) 0.75409(12) 0.0352(9) Uani 1 1 d . . . . .
H34 H 0.677483 0.529229 0.769102 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4255(4) 0.2099(2) 0.85123(12) 0.0374(9) Uani 1 1 d . . . . .
H30 H 0.407960 0.220811 0.888340 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5206(4) 0.1211(2) 0.78316(14) 0.0445(10) Uani 1 1 d . . . . .
H28 H 0.568682 0.070362 0.773239 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3286(4) 0.5808(2) 0.53966(13) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.314083 0.638069 0.525709 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5198(4) 0.5977(2) 0.74072(12) 0.0397(10) Uani 1 1 d . . . . .
H35 H 0.556498 0.654036 0.747286 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3960(4) 0.5905(2) 0.71796(12) 0.0377(9) Uani 1 1 d . . . . .
H36 H 0.347678 0.641671 0.708534 0.045 Uiso 1 1 calc R U . . .
B1 B 0.0397(4) 0.7054(2) 0.48722(13) 0.0267(8) 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 2.032(2) . ?
Cu1 P1 2.2074(7) . ?
Cu1 O1 2.228(2) . ?
Cu1 P2 2.2400(7) . ?
P1 C14 1.818(3) . ?
P1 C20 1.821(3) . ?
P1 C8 1.832(3) . ?
P2 C38 1.817(3) . ?
P2 C26 1.817(3) . ?
P2 C32 1.825(3) . ?
F2 B1 1.393(4) . ?
F1 B1 1.386(4) . ?
O1 C6 1.225(3) . ?
F4 B1 1.369(4) . ?
F3 B1 1.380(4) . ?
N1 C1 1.330(4) . ?
N1 C5 1.350(4) . ?
C14 C19 1.389(3) . ?
C14 C15 1.391(4) . ?
C5 C4 1.381(4) . ?
C5 C6 1.488(4) . ?
C20 C25 1.392(4) . ?
C20 C21 1.394(4) . ?
C19 C18 1.372(4) . ?
C19 H19 0.9500 . ?
C32 C33 1.392(4) . ?
C32 C37 1.392(4) . ?
C22 C23 1.370(4) . ?
C22 C21 1.380(4) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C6 C7 1.491(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C17 C16 1.381(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C8 C9 1.391(4) . ?
C8 C13 1.391(4) . ?
C38 C43 1.390(4) . ?
C38 C39 1.395(4) . ?
C13 C12 1.379(4) . ?
C13 H13 0.9500 . ?
C26 C27 1.383(4) . ?
C26 C31 1.396(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C12 C11 1.382(4) . ?
C12 H12 0.9500 . ?
C16 H16 0.9500 . ?
C11 C10 1.368(5) . ?
C11 H11 0.9500 . ?
C1 C2 1.382(4) . ?
C1 H1 0.9500 . ?
C41 C42 1.368(4) . ?
C41 C40 1.381(5) . ?
C41 H41 0.9500 . ?
C10 H10 0.9500 . ?
C43 C42 1.383(4) . ?
C43 H43 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C31 C30 1.376(4) . ?
C31 H31 0.9500 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9500 . ?
C4 C3 1.380(5) . ?
C4 H4 0.9500 . ?
C29 C30 1.369(5) . ?
C29 C28 1.372(4) . ?
C29 H29 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C42 H42 0.9500 . ?
C37 C36 1.385(4) . ?
C37 H37 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C40 H40 0.9500 . ?
C24 H24 0.9500 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 118.13(6) . . ?
N1 Cu1 O1 76.62(9) . . ?
P1 Cu1 O1 109.12(5) . . ?
N1 Cu1 P2 103.56(6) . . ?
P1 Cu1 P2 133.97(3) . . ?
O1 Cu1 P2 98.26(5) . . ?
C14 P1 C20 102.69(13) . . ?
C14 P1 C8 103.80(12) . . ?
C20 P1 C8 105.64(12) . . ?
C14 P1 Cu1 118.20(9) . . ?
C20 P1 Cu1 111.53(9) . . ?
C8 P1 Cu1 113.68(9) . . ?
C38 P2 C26 106.41(13) . . ?
C38 P2 C32 103.60(13) . . ?
C26 P2 C32 104.48(13) . . ?
C38 P2 Cu1 114.53(9) . . ?
C26 P2 Cu1 118.68(9) . . ?
C32 P2 Cu1 107.66(8) . . ?
C6 O1 Cu1 112.67(19) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Cu1 124.4(2) . . ?
C5 N1 Cu1 116.7(2) . . ?
C19 C14 C15 118.7(2) . . ?
C19 C14 P1 118.5(2) . . ?
C15 C14 P1 122.4(2) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.7(2) . . ?
C4 C5 C6 123.7(3) . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 P1 119.0(2) . . ?
C21 C20 P1 122.0(2) . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C33 C32 C37 118.9(3) . . ?
C33 C32 P2 120.3(2) . . ?
C37 C32 P2 120.3(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O1 C6 C7 120.3(3) . . ?
O1 C6 C5 118.7(3) . . ?
C7 C6 C5 121.0(3) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 P1 123.3(2) . . ?
C13 C8 P1 117.0(2) . . ?
C43 C38 C39 118.2(3) . . ?
C43 C38 P2 118.2(2) . . ?
C39 C38 P2 123.5(2) . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C27 C26 C31 118.2(3) . . ?
C27 C26 P2 118.8(2) . . ?
C31 C26 P2 123.0(2) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C42 C43 C38 120.9(3) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C30 C31 C26 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C36 C37 C32 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
F4 B1 F3 108.8(3) . . ?
F4 B1 F1 111.0(3) . . ?
F3 B1 F1 108.4(2) . . ?
F4 B1 F2 109.4(2) . . ?
F3 B1 F2 109.5(3) . . ?
F1 B1 F2 109.7(3) . . ?

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
C20 P1 C14 C19 85.7(2) . . . . ?
C8 P1 C14 C19 -164.5(2) . . . . ?
Cu1 P1 C14 C19 -37.5(2) . . . . ?
C20 P1 C14 C15 -86.3(3) . . . . ?
C8 P1 C14 C15 23.6(3) . . . . ?
Cu1 P1 C14 C15 150.5(2) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
Cu1 N1 C5 C4 -172.9(2) . . . . ?
C1 N1 C5 C6 179.2(2) . . . . ?
Cu1 N1 C5 C6 6.0(3) . . . . ?
C14 P1 C20 C25 -176.3(2) . . . . ?
C8 P1 C20 C25 75.2(2) . . . . ?
Cu1 P1 C20 C25 -48.8(2) . . . . ?
C14 P1 C20 C21 1.3(2) . . . . ?
C8 P1 C20 C21 -107.2(2) . . . . ?
Cu1 P1 C20 C21 128.8(2) . . . . ?
C15 C14 C19 C18 1.5(4) . . . . ?
P1 C14 C19 C18 -170.7(2) . . . . ?
C38 P2 C32 C33 149.6(2) . . . . ?
C26 P2 C32 C33 38.4(2) . . . . ?
Cu1 P2 C32 C33 -88.7(2) . . . . ?
C38 P2 C32 C37 -38.2(2) . . . . ?
C26 P2 C32 C37 -149.4(2) . . . . ?
Cu1 P2 C32 C37 83.5(2) . . . . ?
C23 C22 C21 C20 -0.4(4) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
P1 C20 C21 C22 -178.06(19) . . . . ?
Cu1 O1 C6 C7 172.84(19) . . . . ?
Cu1 O1 C6 C5 -5.3(3) . . . . ?
N1 C5 C6 O1 0.0(3) . . . . ?
C4 C5 C6 O1 178.9(3) . . . . ?
N1 C5 C6 C7 -178.2(2) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
P1 C14 C15 C16 171.2(2) . . . . ?
C14 P1 C8 C9 -119.2(2) . . . . ?
C20 P1 C8 C9 -11.6(3) . . . . ?
Cu1 P1 C8 C9 111.0(2) . . . . ?
C14 P1 C8 C13 63.8(2) . . . . ?
C20 P1 C8 C13 171.5(2) . . . . ?
Cu1 P1 C8 C13 -65.9(2) . . . . ?
C26 P2 C38 C43 -116.8(2) . . . . ?
C32 P2 C38 C43 133.4(2) . . . . ?
Cu1 P2 C38 C43 16.4(2) . . . . ?
C26 P2 C38 C39 65.9(3) . . . . ?
C32 P2 C38 C39 -44.0(3) . . . . ?
Cu1 P2 C38 C39 -160.9(2) . . . . ?
C9 C8 C13 C12 1.1(4) . . . . ?
P1 C8 C13 C12 178.2(2) . . . . ?
C38 P2 C26 C27 125.4(3) . . . . ?
C32 P2 C26 C27 -125.3(3) . . . . ?
Cu1 P2 C26 C27 -5.4(3) . . . . ?
C38 P2 C26 C31 -54.0(3) . . . . ?
C32 P2 C26 C31 55.3(3) . . . . ?
Cu1 P2 C26 C31 175.1(2) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
P1 C8 C9 C10 -177.2(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C37 C32 C33 C34 0.0(4) . . . . ?
P2 C32 C33 C34 172.3(2) . . . . ?
C14 C19 C18 C17 -0.8(4) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C8 C13 C12 C11 -1.0(4) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C18 C17 C16 C15 1.5(5) . . . . ?
C13 C12 C11 C10 0.0(5) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
Cu1 N1 C1 C2 171.4(2) . . . . ?
C12 C11 C10 C9 0.8(5) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C39 C38 C43 C42 0.7(4) . . . . ?
P2 C38 C43 C42 -176.8(2) . . . . ?
C43 C38 C39 C40 0.7(4) . . . . ?
P2 C38 C39 C40 178.0(2) . . . . ?
C31 C26 C27 C28 1.6(5) . . . . ?
P2 C26 C27 C28 -177.8(3) . . . . ?
C27 C26 C31 C30 -1.4(5) . . . . ?
P2 C26 C31 C30 178.0(3) . . . . ?
C21 C20 C25 C24 1.7(4) . . . . ?
P1 C20 C25 C24 179.4(2) . . . . ?
N1 C5 C4 C3 0.2(4) . . . . ?
C6 C5 C4 C3 -178.6(3) . . . . ?
C40 C41 C42 C43 2.0(5) . . . . ?
C38 C43 C42 C41 -2.0(5) . . . . ?
C33 C32 C37 C36 -0.8(4) . . . . ?
P2 C32 C37 C36 -173.1(2) . . . . ?
N1 C1 C2 C3 1.6(5) . . . . ?
C42 C41 C40 C39 -0.6(5) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C20 C25 C24 C23 -2.1(4) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C26 C31 C30 C29 0.2(5) . . . . ?
C30 C29 C28 C27 -0.5(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C32 C37 C36 C35 0.5(4) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2010467'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H49 B Cu F4 N O7 P2'
_chemical_formula_weight         976.18

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'

_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                   11.3647(7)
_cell_length_b                   14.0498(9)
_cell_length_c                   16.4417(10)
_cell_angle_alpha                104.108(3)
_cell_angle_beta                 108.859(3)
_cell_angle_gamma                99.858(3)
_cell_volume                     2318.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.74

_exptl_crystal_description       PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37348
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         26.869
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9851
_reflns_number_gt                7717
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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)+(0.1082P)²+2.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9851
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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 0.50117(3) 0.65209(3) 0.81680(2) 0.02235(13) Uani 1 1 d . . . . .
P1 P 0.65343(7) 0.60051(6) 0.77136(5) 0.02028(18) Uani 1 1 d . . . . .
P2 P 0.38478(7) 0.73959(6) 0.73833(6) 0.02218(19) Uani 1 1 d . . . . .
O3 O 1.1435(2) 0.64626(19) 1.07536(16) 0.0349(6) Uani 1 1 d . . . . .
O6 O 0.0175(2) 0.49899(19) 0.36081(17) 0.0374(6) Uani 1 1 d . . . . .
O1 O 0.5759(2) 0.78700(18) 0.94921(16) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.5125(2) 0.15071(17) 0.58595(18) 0.0378(6) Uani 1 1 d . . . . .
O7 O 0.0762(3) 0.94526(19) 0.92059(19) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.7991(3) 0.7904(2) 0.51721(19) 0.0439(7) Uani 1 1 d . . . . .
O5 O 0.7966(3) 1.0600(2) 0.7320(2) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.4283(2) 0.5971(2) 0.90076(18) 0.0248(6) Uani 1 1 d . . . . .
C23 C 0.6652(3) 0.4205(2) 0.6522(2) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.727210 0.463203 0.640066 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8061(3) 0.6193(2) 0.8633(2) 0.0211(6) Uani 1 1 d . . . . .
C24 C 0.6329(3) 0.3159(2) 0.6127(2) 0.0261(7) Uani 1 1 d . . . . .
H24 H 0.673579 0.287033 0.574431 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6077(3) 0.4641(2) 0.7099(2) 0.0218(6) Uani 1 1 d . . . . .
C47 C 0.1989(3) 0.9478(2) 0.8241(2) 0.0293(7) Uani 1 1 d . . . . .
H47 H 0.185776 1.010852 0.817146 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4987(3) 0.8412(2) 0.7300(2) 0.0254(7) Uani 1 1 d . . . . .
C39 C 0.0973(3) 0.5585(2) 0.4464(2) 0.0265(7) Uani 1 1 d . . . . .
C46 C 0.1459(3) 0.9039(2) 0.8752(2) 0.0287(7) Uani 1 1 d . . . . .
C48 C 0.2715(3) 0.8995(2) 0.7829(2) 0.0265(7) Uani 1 1 d . . . . .
H48 H 0.309630 0.930981 0.749046 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1762(3) 0.5123(2) 0.4974(2) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.170740 0.442321 0.472688 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6223(3) 0.6302(2) 0.6044(2) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.542736 0.578980 0.581387 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9006(3) 0.5723(2) 0.8500(2) 0.0255(7) Uani 1 1 d . . . . .
H16 H 0.888149 0.532731 0.790555 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0319(3) 0.6425(2) 1.0091(2) 0.0250(7) Uani 1 1 d . . . . .
C36 C 0.2722(3) 0.6700(2) 0.6229(2) 0.0228(6) Uani 1 1 d . . . . .
C40 C 0.1045(3) 0.6611(3) 0.4830(2) 0.0302(7) Uani 1 1 d . . . . .
H40 H 0.050367 0.693310 0.448396 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2322(3) 0.7619(2) 0.8401(2) 0.0270(7) Uani 1 1 d . . . . .
H44 H 0.242331 0.697648 0.845218 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5404(3) 0.2527(2) 0.6292(2) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.7020(3) 0.6597(2) 0.6959(2) 0.0224(6) Uani 1 1 d . . . . .
C37 C 0.2633(3) 0.5679(2) 0.5845(2) 0.0251(7) Uani 1 1 d . . . . .
H37 H 0.318109 0.535765 0.618675 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7735(3) 0.7503(3) 0.5797(2) 0.0293(7) Uani 1 1 d . . . . .
C10 C 0.6583(3) 0.6751(3) 0.5466(2) 0.0284(7) Uani 1 1 d . . . . .
H10 H 0.603724 0.654143 0.484254 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5084(3) 0.8442(2) 0.6492(2) 0.0284(7) Uani 1 1 d . . . . .
H30 H 0.447217 0.795529 0.593934 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8297(3) 0.6802(2) 0.9502(2) 0.0274(7) Uani 1 1 d . . . . .
H20 H 0.767757 0.714337 0.960048 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9422(3) 0.6924(2) 1.0236(2) 0.0269(7) Uani 1 1 d . . . . .
H19 H 0.956931 0.734451 1.082689 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1612(3) 0.8093(3) 0.8822(2) 0.0297(7) Uani 1 1 d . . . . .
H45 H 0.122680 0.777841 0.915816 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2895(3) 0.8062(2) 0.7902(2) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.4813(3) 0.2946(2) 0.6850(2) 0.0289(7) Uani 1 1 d . . . . .
H26 H 0.418068 0.252184 0.696407 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0115(3) 0.5829(3) 0.9220(2) 0.0279(7) Uani 1 1 d . . . . .
H17 H 1.073952 0.549367 0.912304 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5162(3) 0.3998(2) 0.7240(2) 0.0259(7) Uani 1 1 d . . . . .
H27 H 0.475083 0.428540 0.762080 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1914(3) 0.7150(2) 0.5705(2) 0.0299(7) Uani 1 1 d . . . . .
H41 H 0.196152 0.784660 0.595574 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4478(3) 0.6643(3) 0.9818(2) 0.0283(7) Uani 1 1 d . . . . .
C32 C 0.6954(4) 0.9873(3) 0.7266(3) 0.0367(8) Uani 1 1 d . . . . .
C1 C 0.3608(3) 0.5014(3) 0.8819(2) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.344127 0.453438 0.824864 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8163(3) 0.7361(3) 0.7277(2) 0.0302(7) Uani 1 1 d . . . . .
H13 H 0.870818 0.757786 0.790139 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8528(3) 0.7813(3) 0.6705(3) 0.0342(8) Uani 1 1 d . . . . .
H12 H 0.931703 0.833287 0.693433 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5181(3) 0.7713(3) 0.9980(2) 0.0322(8) Uani 1 1 d . . . . .
C31 C 0.6060(3) 0.9172(3) 0.6467(3) 0.0330(8) Uani 1 1 d . . . . .
H31 H 0.610709 0.918441 0.590332 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3139(3) 0.4685(3) 0.9413(3) 0.0325(8) Uani 1 1 d . . . . .
H2 H 0.267188 0.399379 0.925378 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5906(3) 0.9136(3) 0.8108(3) 0.0357(8) Uani 1 1 d . . . . .
H34 H 0.586092 0.912909 0.867370 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3359(4) 0.5371(3) 1.0231(3) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.305074 0.516338 1.065062 0.044 Uiso 1 1 calc R U . . .
F3 F 0.1817(7) 0.1168(3) 0.7007(3) 0.150(2) Uani 1 1 d . . . . .
C21 C 1.1636(4) 0.6974(3) 1.1667(2) 0.0478(10) Uani 1 1 d . . . . .
H21A H 1.246837 0.694527 1.207304 0.072 Uiso 1 1 calc R U . . .
H21B H 1.163639 0.768712 1.174007 0.072 Uiso 1 1 calc R U . . .
H21C H 1.094041 0.664065 1.181727 0.072 Uiso 1 1 calc R U . . .
C42 C -0.0670(4) 0.5430(3) 0.3057(3) 0.0465(10) Uani 1 1 d . . . . .
H42A H -0.118769 0.492021 0.246091 0.070 Uiso 1 1 calc R U . . .
H42B H -0.124439 0.565856 0.334984 0.070 Uiso 1 1 calc R U . . .
H42C H -0.015797 0.601462 0.298150 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6873(4) 0.9858(3) 0.8085(3) 0.0417(9) Uani 1 1 d . . . . .
H33 H 0.748700 1.034845 0.863520 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4037(3) 0.6368(3) 1.0438(2) 0.0363(8) Uani 1 1 d . . . . .
H4 H 0.419768 0.685944 1.100105 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7998(4) 1.0736(3) 0.6506(3) 0.0526(11) Uani 1 1 d . . . . .
H35A H 0.877044 1.127776 0.664191 0.079 Uiso 1 1 calc R U . . .
H35B H 0.802309 1.009875 0.611143 0.079 Uiso 1 1 calc R U . . .
H35C H 0.722465 1.092675 0.619776 0.079 Uiso 1 1 calc R U . . .
C14 C 0.9250(4) 0.8544(4) 0.5428(3) 0.0502(11) Uani 1 1 d . . . . .
H14A H 0.930106 0.877610 0.492102 0.075 Uiso 1 1 calc R U . . .
H14B H 0.942867 0.913568 0.595457 0.075 Uiso 1 1 calc R U . . .
H14C H 0.988844 0.816198 0.558329 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4168(4) 0.0851(3) 0.6011(3) 0.0471(10) Uani 1 1 d . . . . .
H28A H 0.404832 0.014117 0.566848 0.071 Uiso 1 1 calc R U . . .
H28B H 0.444885 0.093191 0.665945 0.071 Uiso 1 1 calc R U . . .
H28C H 0.334866 0.102951 0.580846 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5125(4) 0.8559(3) 1.0700(3) 0.0515(11) Uani 1 1 d . . . . .
H7A H 0.462155 0.827906 1.101406 0.077 Uiso 1 1 calc R U . . .
H7B H 0.600317 0.893272 1.113654 0.077 Uiso 1 1 calc R U . . .
H7C H 0.471285 0.902340 1.042571 0.077 Uiso 1 1 calc R U . . .
C49 C 0.0652(5) 1.0452(3) 0.9197(4) 0.0533(12) Uani 1 1 d . . . . .
H49A H 0.013206 1.066846 0.954299 0.080 Uiso 1 1 calc R U . . .
H49B H 0.151450 1.093261 0.947143 0.080 Uiso 1 1 calc R U . . .
H49C H 0.023253 1.043630 0.856884 0.080 Uiso 1 1 calc R U . . .
F1 F 0.1340(8) 0.1967(4) 0.8082(5) 0.213(4) Uani 1 1 d . . . . .
B1 B 0.1852(5) 0.2044(4) 0.7523(4) 0.0468(11) Uani 1 1 d . . . . .
F4 F 0.2993(5) 0.2621(5) 0.7928(5) 0.202(4) Uani 1 1 d . . . . .
F2 F 0.1523(12) 0.2613(7) 0.7056(6) 0.274(6) 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 2.056(3) . ?
Cu1 P1 2.2535(8) . ?
Cu1 P2 2.2699(9) . ?
Cu1 O1 2.301(2) . ?
P1 C15 1.821(3) . ?
P1 C8 1.823(3) . ?
P1 C22 1.827(3) . ?
P2 C36 1.814(3) . ?
P2 C29 1.820(3) . ?
P2 C43 1.825(3) . ?
O3 C18 1.362(4) . ?
O3 C21 1.421(5) . ?
O6 C39 1.358(4) . ?
O6 C42 1.429(5) . ?
O1 C6 1.225(4) . ?
O4 C25 1.364(4) . ?
O4 C28 1.428(5) . ?
O7 C46 1.360(4) . ?
O7 C49 1.434(5) . ?
O2 C11 1.370(4) . ?
O2 C14 1.421(5) . ?
O5 C32 1.364(4) . ?
O5 C35 1.409(5) . ?
N1 C1 1.335(4) . ?
N1 C5 1.356(4) . ?
C23 C24 1.383(4) . ?
C23 C22 1.399(4) . ?
C23 H23 0.9500 . ?
C15 C20 1.387(4) . ?
C15 C16 1.401(4) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C22 C27 1.374(4) . ?
C47 C46 1.379(5) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C29 C30 1.379(5) . ?
C29 C34 1.404(5) . ?
C39 C38 1.382(5) . ?
C39 C40 1.397(5) . ?
C46 C45 1.396(5) . ?
C48 C43 1.389(4) . ?
C48 H48 0.9500 . ?
C38 C37 1.383(5) . ?
C38 H38 0.9500 . ?
C9 C10 1.385(5) . ?
C9 C8 1.394(4) . ?
C9 H9 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.381(5) . ?
C18 C17 1.392(5) . ?
C36 C41 1.391(5) . ?
C36 C37 1.391(4) . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C44 C45 1.376(5) . ?
C44 C43 1.393(5) . ?
C44 H44 0.9500 . ?
C25 C26 1.381(5) . ?
C8 C13 1.387(4) . ?
C37 H37 0.9500 . ?
C11 C12 1.381(5) . ?
C11 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C20 C19 1.395(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C45 H45 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C41 H41 0.9500 . ?
C5 C4 1.377(5) . ?
C5 C6 1.492(5) . ?
C32 C31 1.376(5) . ?
C32 C33 1.385(6) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C13 C12 1.383(5) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C6 C7 1.486(5) . ?
C31 H31 0.9500 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C34 C33 1.379(5) . ?
C34 H34 0.9500 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
F3 B1 1.299(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
F1 B1 1.252(6) . ?
B1 F4 1.265(6) . ?
B1 F2 1.259(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 124.86(8) . . ?
N1 Cu1 P2 116.01(7) . . ?
P1 Cu1 P2 117.30(3) . . ?
N1 Cu1 O1 75.36(10) . . ?
P1 Cu1 O1 115.97(6) . . ?
P2 Cu1 O1 91.34(7) . . ?
C15 P1 C8 103.41(14) . . ?
C15 P1 C22 103.06(14) . . ?
C8 P1 C22 103.44(14) . . ?
C15 P1 Cu1 114.58(10) . . ?
C8 P1 Cu1 116.94(10) . . ?
C22 P1 Cu1 113.76(10) . . ?
C36 P2 C29 105.79(15) . . ?
C36 P2 C43 103.96(14) . . ?
C29 P2 C43 103.85(14) . . ?
C36 P2 Cu1 117.53(10) . . ?
C29 P2 Cu1 107.50(11) . . ?
C43 P2 Cu1 116.91(11) . . ?
C18 O3 C21 117.7(3) . . ?
C39 O6 C42 118.1(3) . . ?
C6 O1 Cu1 110.9(2) . . ?
C25 O4 C28 116.6(3) . . ?
C46 O7 C49 116.8(3) . . ?
C11 O2 C14 117.9(3) . . ?
C32 O5 C35 118.0(3) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Cu1 125.8(2) . . ?
C5 N1 Cu1 117.4(2) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 P1 119.6(2) . . ?
C16 C15 P1 122.3(2) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C27 C22 C23 117.8(3) . . ?
C27 C22 P1 118.6(2) . . ?
C23 C22 P1 123.6(2) . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 P2 123.2(3) . . ?
C34 C29 P2 118.1(3) . . ?
O6 C39 C38 116.0(3) . . ?
O6 C39 C40 124.0(3) . . ?
C38 C39 C40 120.0(3) . . ?
O7 C46 C47 124.9(3) . . ?
O7 C46 C45 115.2(3) . . ?
C47 C46 C45 119.8(3) . . ?
C43 C48 C47 121.3(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O3 C18 C19 124.6(3) . . ?
O3 C18 C17 115.1(3) . . ?
C19 C18 C17 120.3(3) . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 P2 122.2(2) . . ?
C37 C36 P2 120.0(2) . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
O4 C25 C26 124.0(3) . . ?
O4 C25 C24 115.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 P1 121.5(2) . . ?
C9 C8 P1 120.2(2) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
O2 C11 C12 124.5(3) . . ?
O2 C11 C10 115.4(3) . . ?
C12 C11 C10 120.1(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C48 C43 C44 118.0(3) . . ?
C48 C43 P2 123.3(2) . . ?
C44 C43 P2 118.7(2) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C22 C27 C26 122.7(3) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C40 C41 C36 121.9(3) . . ?
C40 C41 H41 119.1 . . ?
C36 C41 H41 119.1 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 122.2(3) . . ?
O5 C32 C31 124.2(4) . . ?
O5 C32 C33 115.7(3) . . ?
C31 C32 C33 120.1(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O1 C6 C7 121.8(4) . . ?
O1 C6 C5 118.5(3) . . ?
C7 C6 C5 119.6(3) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F1 B1 F4 110.2(6) . . ?
F1 B1 F2 117.8(7) . . ?
F4 B1 F2 91.9(7) . . ?
F1 B1 F3 113.2(5) . . ?
F4 B1 F3 111.6(6) . . ?
F2 B1 F3 110.4(6) . . ?

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
C8 P1 C15 C20 115.6(3) . . . . ?
C22 P1 C15 C20 -136.9(3) . . . . ?
Cu1 P1 C15 C20 -12.8(3) . . . . ?
C8 P1 C15 C16 -66.0(3) . . . . ?
C22 P1 C15 C16 41.5(3) . . . . ?
Cu1 P1 C15 C16 165.6(2) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C24 C23 C22 C27 -1.5(4) . . . . ?
C24 C23 C22 P1 175.3(2) . . . . ?
C15 P1 C22 C27 101.0(3) . . . . ?
C8 P1 C22 C27 -151.5(2) . . . . ?
Cu1 P1 C22 C27 -23.6(3) . . . . ?
C15 P1 C22 C23 -75.7(3) . . . . ?
C8 P1 C22 C23 31.7(3) . . . . ?
Cu1 P1 C22 C23 159.6(2) . . . . ?
C36 P2 C29 C30 -13.2(3) . . . . ?
C43 P2 C29 C30 -122.4(3) . . . . ?
Cu1 P2 C29 C30 113.1(3) . . . . ?
C36 P2 C29 C34 174.1(3) . . . . ?
C43 P2 C29 C34 65.0(3) . . . . ?
Cu1 P2 C29 C34 -59.5(3) . . . . ?
C42 O6 C39 C38 179.4(3) . . . . ?
C42 O6 C39 C40 -1.8(5) . . . . ?
C49 O7 C46 C47 -4.4(5) . . . . ?
C49 O7 C46 C45 176.3(4) . . . . ?
C48 C47 C46 O7 178.1(3) . . . . ?
C48 C47 C46 C45 -2.6(5) . . . . ?
C46 C47 C48 C43 1.6(5) . . . . ?
O6 C39 C38 C37 178.2(3) . . . . ?
C40 C39 C38 C37 -0.7(5) . . . . ?
C20 C15 C16 C17 2.7(5) . . . . ?
P1 C15 C16 C17 -175.8(3) . . . . ?
C21 O3 C18 C19 6.0(5) . . . . ?
C21 O3 C18 C17 -173.8(3) . . . . ?
C29 P2 C36 C41 -63.4(3) . . . . ?
C43 P2 C36 C41 45.7(3) . . . . ?
Cu1 P2 C36 C41 176.6(2) . . . . ?
C29 P2 C36 C37 117.5(3) . . . . ?
C43 P2 C36 C37 -133.4(3) . . . . ?
Cu1 P2 C36 C37 -2.5(3) . . . . ?
O6 C39 C40 C41 -178.7(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C28 O4 C25 C26 -0.5(5) . . . . ?
C28 O4 C25 C24 -179.2(3) . . . . ?
C23 C24 C25 O4 178.6(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C10 C9 C8 C13 1.2(5) . . . . ?
C10 C9 C8 P1 179.8(2) . . . . ?
C15 P1 C8 C13 -24.9(3) . . . . ?
C22 P1 C8 C13 -132.1(3) . . . . ?
Cu1 P1 C8 C13 102.0(3) . . . . ?
C15 P1 C8 C9 156.6(3) . . . . ?
C22 P1 C8 C9 49.4(3) . . . . ?
Cu1 P1 C8 C9 -76.5(3) . . . . ?
C39 C38 C37 C36 1.0(5) . . . . ?
C41 C36 C37 C38 -0.7(5) . . . . ?
P2 C36 C37 C38 178.5(2) . . . . ?
C14 O2 C11 C12 11.9(5) . . . . ?
C14 O2 C11 C10 -169.1(3) . . . . ?
O2 C11 C10 C9 -179.3(3) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C34 C29 C30 C31 -0.3(5) . . . . ?
P2 C29 C30 C31 -173.0(3) . . . . ?
C16 C15 C20 C19 -2.0(5) . . . . ?
P1 C15 C20 C19 176.5(3) . . . . ?
O3 C18 C19 C20 -178.2(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C15 C20 C19 C18 -0.1(5) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
O7 C46 C45 C44 -178.8(3) . . . . ?
C47 C46 C45 C44 1.9(5) . . . . ?
C47 C48 C43 C44 0.1(5) . . . . ?
C47 C48 C43 P2 -179.5(3) . . . . ?
C45 C44 C43 C48 -0.8(5) . . . . ?
C45 C44 C43 P2 178.8(3) . . . . ?
C36 P2 C43 C48 -84.5(3) . . . . ?
C29 P2 C43 C48 26.0(3) . . . . ?
Cu1 P2 C43 C48 144.2(2) . . . . ?
C36 P2 C43 C44 95.9(3) . . . . ?
C29 P2 C43 C44 -153.6(3) . . . . ?
Cu1 P2 C43 C44 -35.4(3) . . . . ?
O4 C25 C26 C27 -178.8(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
O3 C18 C17 C16 179.0(3) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C23 C22 C27 C26 1.2(5) . . . . ?
P1 C22 C27 C26 -175.7(3) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C39 C40 C41 C36 0.2(5) . . . . ?
C37 C36 C41 C40 0.1(5) . . . . ?
P2 C36 C41 C40 -179.0(3) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
Cu1 N1 C5 C4 180.0(3) . . . . ?
C1 N1 C5 C6 -177.2(3) . . . . ?
Cu1 N1 C5 C6 1.4(4) . . . . ?
C35 O5 C32 C31 9.3(6) . . . . ?
C35 O5 C32 C33 -171.8(4) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
Cu1 N1 C1 C2 180.0(2) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
P1 C8 C13 C12 -179.6(3) . . . . ?
O2 C11 C12 C13 179.3(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C8 C13 C12 C11 0.3(5) . . . . ?
Cu1 O1 C6 C7 -158.4(3) . . . . ?
Cu1 O1 C6 C5 19.3(4) . . . . ?
N1 C5 C6 O1 -15.3(5) . . . . ?
C4 C5 C6 O1 166.1(3) . . . . ?
N1 C5 C6 C7 162.5(3) . . . . ?
C4 C5 C6 C7 -16.1(5) . . . . ?
O5 C32 C31 C30 178.2(3) . . . . ?
C33 C32 C31 C30 -0.7(6) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C30 C29 C34 C33 0.3(5) . . . . ?
P2 C29 C34 C33 173.3(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C29 C34 C33 C32 -0.4(6) . . . . ?
O5 C32 C33 C34 -178.3(4) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
N1 C5 C4 C3 -0.4(5) . . . . ?
C6 C5 C4 C3 178.0(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?

_refine_diff_density_max         1.819
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2010468'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 B Cu F4 N O P2'
_chemical_formula_weight         731.94

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'

_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                   12.2108(9)
_cell_length_b                   12.8588(10)
_cell_length_c                   13.1631(9)
_cell_angle_alpha                67.715(3)
_cell_angle_beta                 70.662(3)
_cell_angle_gamma                83.733(3)
_cell_volume                     1804.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29238
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8228
_reflns_number_gt                6663
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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)+(0.1198P)²+1.3646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8228
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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 0.73637(3) 0.46834(3) 0.88438(3) 0.02429(13) Uani 1 1 d . . . . .
P2 P 0.28294(6) 0.52769(6) 0.94097(6) 0.02290(16) Uani 1 1 d . . . . .
P1 P 0.62121(6) 0.35525(6) 0.86712(6) 0.02400(17) Uani 1 1 d . . . . .
O1 O 0.69531(18) 0.65126(17) 0.79642(18) 0.0317(5) Uani 1 1 d . . . . .
N1 N 0.8811(2) 0.52839(19) 0.74774(19) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.8873(2) 0.6400(2) 0.6843(2) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.7849(3) 0.7040(2) 0.7303(2) 0.0264(6) Uani 1 1 d . . . . .
C27 C 0.2593(2) 0.6588(2) 0.8317(2) 0.0268(6) Uani 1 1 d . . . . .
C33 C 0.1993(3) 0.4210(2) 0.9373(2) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.9649(2) 0.4640(2) 0.7086(3) 0.0284(6) Uani 1 1 d . . . . .
H1 H 0.962516 0.385815 0.753090 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2239(3) 0.6631(3) 0.7396(3) 0.0334(6) Uani 1 1 d . . . . .
H28 H 0.208264 0.595663 0.732841 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0549(2) 0.5061(3) 0.6063(3) 0.0323(6) Uani 1 1 d . . . . .
H2 H 1.112413 0.457602 0.580777 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7922(3) 0.8263(2) 0.6985(2) 0.0337(7) Uani 1 1 d . . . . .
C4 C 0.9747(3) 0.6882(2) 0.5817(3) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.976802 0.766739 0.539079 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6199(3) 0.3667(3) 0.7252(2) 0.0308(6) Uani 1 1 d . . . . .
C34 C 0.0976(3) 0.3784(3) 1.0287(3) 0.0336(6) Uani 1 1 d . . . . .
H34 H 0.071689 0.407729 1.088778 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4675(2) 0.3775(2) 0.9349(2) 0.0252(5) Uani 1 1 d . . . . .
H25A H 0.418990 0.321341 0.933724 0.030 Uiso 1 1 calc R U . . .
H25B H 0.453890 0.367371 1.016510 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4333(2) 0.4964(2) 0.8695(2) 0.0260(5) Uani 1 1 d . . . . .
H26A H 0.441299 0.503930 0.789686 0.031 Uiso 1 1 calc R U . . .
H26B H 0.486848 0.551778 0.864727 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6413(3) 0.2059(2) 0.9361(3) 0.0301(6) Uani 1 1 d . . . . .
C3 C 1.0598(3) 0.6186(3) 0.5423(3) 0.0355(7) Uani 1 1 d . . . . .
H3 H 1.120732 0.649173 0.471584 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2344(3) 0.3779(3) 0.8490(3) 0.0345(7) Uani 1 1 d . . . . .
H38 H 0.303303 0.406499 0.786335 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2118(3) 0.7671(3) 0.6576(3) 0.0402(8) Uani 1 1 d . . . . .
H29 H 0.189122 0.769863 0.594162 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0698(3) 0.2521(3) 0.9435(4) 0.0465(9) Uani 1 1 d . . . . .
H36 H 0.025469 0.194582 0.945486 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6940(4) 0.8895(3) 0.6864(3) 0.0470(9) Uani 1 1 d . . . . .
H12 H 0.625111 0.854358 0.695350 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6611(3) 0.4648(3) 0.6302(3) 0.0391(8) Uani 1 1 d . . . . .
H14 H 0.697360 0.521904 0.637954 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2321(4) 0.8651(3) 0.6668(3) 0.0464(9) Uani 1 1 d . . . . .
H30 H 0.222729 0.935424 0.610704 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1701(3) 0.2941(3) 0.8515(3) 0.0444(8) Uani 1 1 d . . . . .
H37 H 0.194448 0.265643 0.790699 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0338(3) 0.2928(3) 1.0319(3) 0.0441(8) Uani 1 1 d . . . . .
H35 H -0.034434 0.262647 1.095012 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5576(3) 0.1358(3) 1.0323(3) 0.0428(8) Uani 1 1 d . . . . .
H24 H 0.483782 0.164353 1.062023 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2801(4) 0.7582(3) 0.8395(3) 0.0458(9) Uani 1 1 d . . . . .
H32 H 0.304423 0.756341 0.901609 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7482(3) 0.1608(3) 0.8949(3) 0.0468(9) Uani 1 1 d . . . . .
H20 H 0.806280 0.207477 0.829291 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5997(4) 0.3961(4) 0.5127(3) 0.0565(12) Uani 1 1 d . . . . .
H16 H 0.594119 0.405371 0.439524 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8917(4) 0.8789(3) 0.6867(3) 0.0444(8) Uani 1 1 d . . . . .
H8 H 0.959279 0.836636 0.694444 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6496(3) 0.4799(4) 0.5242(3) 0.0500(10) Uani 1 1 d . . . . .
H15 H 0.676111 0.547723 0.459900 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2659(4) 0.8615(3) 0.7575(4) 0.0572(11) Uani 1 1 d . . . . .
H31 H 0.279664 0.929359 0.764606 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5687(5) 0.2848(3) 0.7127(4) 0.0597(12) Uani 1 1 d . . . . .
H18 H 0.540291 0.217743 0.777383 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7708(5) 0.0496(4) 0.9479(4) 0.0649(13) Uani 1 1 d . . . . .
H21 H 0.844120 0.019966 0.918658 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6870(5) -0.0194(3) 1.0438(4) 0.0651(13) Uani 1 1 d . . . . .
H22 H 0.702618 -0.096134 1.080512 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6979(5) 1.0044(3) 0.6611(4) 0.0681(14) Uani 1 1 d . . . . .
H11 H 0.631795 1.048378 0.650863 0.082 Uiso 1 1 calc R U . . .
C23 C 0.5828(4) 0.0235(3) 1.0849(4) 0.0600(11) Uani 1 1 d . . . . .
H23 H 0.525632 -0.023933 1.150851 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7949(6) 1.0543(3) 0.6508(4) 0.0749(17) Uani 1 1 d . . . . .
H10 H 0.795841 1.132820 0.634507 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8916(5) 0.9936(3) 0.6634(4) 0.0638(13) Uani 1 1 d . . . . .
H9 H 0.958957 1.029896 0.656357 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5574(5) 0.2984(4) 0.6064(4) 0.0735(16) Uani 1 1 d . . . . .
H17 H 0.521336 0.241316 0.598435 0.088 Uiso 1 1 calc R U . . .
B1 B 0.8343(7) 0.8090(4) 0.3752(5) 0.0732(18) Uani 1 1 d . . . . .
F2 F 0.7854(3) 0.7090(3) 0.4503(4) 0.1179(14) Uani 1 1 d . . . . .
F3 F 0.8504(3) 0.8768(2) 0.4275(2) 0.0738(8) Uani 1 1 d . . . . .
F4 F 0.9440(4) 0.7835(3) 0.3131(3) 0.1003(11) Uani 1 1 d . . . . .
F1 F 0.795(5) 0.876(2) 0.282(4) 0.182(11) Uani 0.44(4) 1 d . . P A 1
F1A F 0.7514(9) 0.8518(11) 0.3190(10) 0.073(3) Uani 0.56(4) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.023(2) . ?
Cu1 P1 2.2477(8) . ?
Cu1 P2 2.2517(8) 2_667 ?
Cu1 O1 2.277(2) . ?
P2 C33 1.821(3) . ?
P2 C27 1.823(3) . ?
P2 C26 1.843(3) . ?
P1 C19 1.815(3) . ?
P1 C13 1.823(3) . ?
P1 C25 1.835(3) . ?
O1 C6 1.224(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.355(3) . ?
C5 C4 1.378(4) . ?
C5 C6 1.503(4) . ?
C6 C7 1.471(4) . ?
C27 C32 1.377(4) . ?
C27 C28 1.397(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.395(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C7 C8 1.389(5) . ?
C7 C12 1.393(5) . ?
C4 C3 1.393(4) . ?
C4 H4 0.9500 . ?
C13 C18 1.368(5) . ?
C13 C14 1.390(5) . ?
C34 C35 1.397(5) . ?
C34 H34 0.9500 . ?
C25 C26 1.534(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C19 C24 1.392(5) . ?
C19 C20 1.393(5) . ?
C3 H3 0.9500 . ?
C38 C37 1.386(5) . ?
C38 H38 0.9500 . ?
C29 C30 1.368(5) . ?
C29 H29 0.9500 . ?
C36 C35 1.376(5) . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C12 C11 1.389(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C37 H37 0.9500 . ?
C35 H35 0.9500 . ?
C24 C23 1.395(5) . ?
C24 H24 0.9500 . ?
C32 C31 1.395(5) . ?
C32 H32 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C16 C15 1.371(6) . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C18 C17 1.394(5) . ?
C18 H18 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(7) . ?
C22 H22 0.9500 . ?
C11 C10 1.352(8) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C10 C9 1.364(8) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
B1 F2 1.341(8) . ?
B1 F3 1.362(5) . ?
B1 F1A 1.393(13) . ?
B1 F1 1.400(18) . ?
B1 F4 1.397(8) . ?

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 P1 115.64(7) . . ?
N1 Cu1 P2 121.76(7) . 2_667 ?
P1 Cu1 P2 120.39(3) . 2_667 ?
N1 Cu1 O1 76.16(8) . . ?
P1 Cu1 O1 109.65(6) . . ?
P2 Cu1 O1 98.41(6) 2_667 . ?
C33 P2 C27 105.46(13) . . ?
C33 P2 C26 102.41(13) . . ?
C27 P2 C26 101.54(13) . . ?
C33 P2 Cu1 117.30(9) . 2_667 ?
C27 P2 Cu1 116.99(9) . 2_667 ?
C26 P2 Cu1 111.08(9) . 2_667 ?
C19 P1 C13 102.60(14) . . ?
C19 P1 C25 104.62(13) . . ?
C13 P1 C25 100.70(13) . . ?
C19 P1 Cu1 114.95(10) . . ?
C13 P1 Cu1 120.84(11) . . ?
C25 P1 Cu1 111.10(9) . . ?
C6 O1 Cu1 109.92(17) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Cu1 124.31(19) . . ?
C5 N1 Cu1 117.60(18) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 C6 123.3(2) . . ?
O1 C6 C7 120.7(3) . . ?
O1 C6 C5 118.1(2) . . ?
C7 C6 C5 121.1(3) . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 P2 118.0(2) . . ?
C28 C27 P2 123.3(2) . . ?
C34 C33 C38 118.8(3) . . ?
C34 C33 P2 118.3(2) . . ?
C38 C33 P2 122.8(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C12 C7 C6 118.4(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 P1 120.8(3) . . ?
C14 C13 P1 119.6(2) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C26 C25 P1 110.03(18) . . ?
C26 C25 H25A 109.7 . . ?
P1 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
P1 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 P2 111.95(19) . . ?
C25 C26 H26A 109.2 . . ?
P2 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
P2 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P1 123.2(2) . . ?
C20 C19 P1 118.2(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C19 C24 C23 119.6(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C27 C32 C31 121.0(3) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C13 C18 C17 121.0(4) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
F2 B1 F3 113.3(5) . . ?
F2 B1 F1A 100.7(7) . . ?
F3 B1 F1A 111.4(6) . . ?
F2 B1 F1 123(2) . . ?
F3 B1 F1 107.7(7) . . ?
F2 B1 F4 104.8(4) . . ?
F3 B1 F4 107.3(5) . . ?
F1A B1 F4 119.2(6) . . ?
F1 B1 F4 99(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
C1 N1 C5 C4 0.9(4) . . . . ?
Cu1 N1 C5 C4 -172.0(2) . . . . ?
C1 N1 C5 C6 175.7(2) . . . . ?
Cu1 N1 C5 C6 2.7(3) . . . . ?
Cu1 O1 C6 C7 -155.5(2) . . . . ?
Cu1 O1 C6 C5 23.5(3) . . . . ?
N1 C5 C6 O1 -19.4(4) . . . . ?
C4 C5 C6 O1 155.4(3) . . . . ?
N1 C5 C6 C7 159.7(3) . . . . ?
C4 C5 C6 C7 -25.6(4) . . . . ?
C33 P2 C27 C32 159.6(3) . . . . ?
C26 P2 C27 C32 -93.9(3) . . . . ?
Cu1 P2 C27 C32 27.2(3) 2_667 . . . ?
C33 P2 C27 C28 -22.0(3) . . . . ?
C26 P2 C27 C28 84.5(3) . . . . ?
Cu1 P2 C27 C28 -154.4(2) 2_667 . . . ?
C27 P2 C33 C34 -107.2(2) . . . . ?
C26 P2 C33 C34 146.9(2) . . . . ?
Cu1 P2 C33 C34 25.1(3) 2_667 . . . ?
C27 P2 C33 C38 74.7(3) . . . . ?
C26 P2 C33 C38 -31.2(3) . . . . ?
Cu1 P2 C33 C38 -153.1(2) 2_667 . . . ?
C5 N1 C1 C2 -1.3(4) . . . . ?
Cu1 N1 C1 C2 171.1(2) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
P2 C27 C28 C29 -177.7(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
O1 C6 C7 C8 141.0(3) . . . . ?
C5 C6 C7 C8 -38.0(4) . . . . ?
O1 C6 C7 C12 -35.4(4) . . . . ?
C5 C6 C7 C12 145.6(3) . . . . ?
N1 C5 C4 C3 0.0(4) . . . . ?
C6 C5 C4 C3 -174.2(3) . . . . ?
C19 P1 C13 C18 37.2(3) . . . . ?
C25 P1 C13 C18 -70.5(3) . . . . ?
Cu1 P1 C13 C18 166.8(3) . . . . ?
C19 P1 C13 C14 -149.2(2) . . . . ?
C25 P1 C13 C14 103.0(3) . . . . ?
Cu1 P1 C13 C14 -19.6(3) . . . . ?
C38 C33 C34 C35 1.2(4) . . . . ?
P2 C33 C34 C35 -177.0(2) . . . . ?
C19 P1 C25 C26 -170.00(19) . . . . ?
C13 P1 C25 C26 -63.8(2) . . . . ?
Cu1 P1 C25 C26 65.4(2) . . . . ?
P1 C25 C26 P2 -175.21(14) . . . . ?
C33 P2 C26 C25 -60.6(2) . . . . ?
C27 P2 C26 C25 -169.4(2) . . . . ?
Cu1 P2 C26 C25 65.5(2) 2_667 . . . ?
C13 P1 C19 C24 -114.5(3) . . . . ?
C25 P1 C19 C24 -9.7(3) . . . . ?
Cu1 P1 C19 C24 112.4(3) . . . . ?
C13 P1 C19 C20 69.4(3) . . . . ?
C25 P1 C19 C20 174.2(3) . . . . ?
Cu1 P1 C19 C20 -63.7(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
P2 C33 C38 C37 177.9(2) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
C6 C7 C12 C11 177.4(3) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
P1 C13 C14 C15 -173.2(3) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C33 C38 C37 C36 -0.4(5) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C37 C36 C35 C34 0.9(5) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
P1 C19 C24 C23 -175.7(3) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
P2 C27 C32 C31 178.7(3) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
P1 C19 C20 C21 176.2(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 C9 -176.1(3) . . . . ?
C17 C16 C15 C14 2.0(6) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C27 C32 C31 C30 -0.8(7) . . . . ?
C14 C13 C18 C17 0.1(6) . . . . ?
P1 C13 C18 C17 173.7(4) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C7 C12 C11 C10 -1.5(6) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C19 C24 C23 C22 -0.4(6) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C11 C10 C9 C8 0.3(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C13 C18 C17 C16 0.4(7) . . . . ?

_refine_diff_density_max         1.944
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2010466'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H41 B Cu F4 N O P2'
_chemical_formula_weight         908.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.2004(6)
_cell_length_b                   12.8118(7)
_cell_length_c                   16.8513(10)
_cell_angle_alpha                79.448(3)
_cell_angle_beta                 81.661(3)
_cell_angle_gamma                66.911(3)
_cell_volume                     2179.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.42

_exptl_crystal_description       PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33721
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8944
_reflns_number_gt                7617
_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 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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)+(0.0966P)²+1.7953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8944
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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 0.30096(3) 0.26788(2) 0.73756(2) 0.01905(11) Uani 1 1 d . . . . .
P1 P 0.16814(6) 0.36082(5) 0.83753(3) 0.01714(15) Uani 1 1 d . . . . .
P2 P 0.50723(6) 0.13898(5) 0.74689(4) 0.02129(15) Uani 1 1 d . . . . .
O1 O 0.30121(18) 0.39922(16) 0.62662(11) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.1969(2) 0.24144(17) 0.65817(12) 0.0195(4) Uani 1 1 d . . . . .
C34 C 0.2543(2) 0.4129(2) 0.97029(15) 0.0232(5) Uani 1 1 d . . . . .
H34 H 0.226782 0.357065 1.003938 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1185(2) 0.2664(2) 0.91749(14) 0.0178(5) Uani 1 1 d . . . . .
C29 C 0.2381(2) 0.4355(2) 0.88781(15) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.0728(3) 0.3805(2) 0.45558(15) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.117303 0.431447 0.438613 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0200(3) 0.3084(2) 0.97765(15) 0.0234(5) Uani 1 1 d . . . . .
H24 H -0.022895 0.388732 0.977686 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0955(2) 0.3089(2) 0.53116(15) 0.0210(5) Uani 1 1 d . . . . .
C35 C 0.5046(2) 0.0104(2) 0.81409(15) 0.0225(5) Uani 1 1 d . . . . .
C10 C 0.2740(2) 0.3694(2) 0.56881(15) 0.0218(5) Uani 1 1 d . . . . .
C9 C 0.1846(2) 0.3039(2) 0.58530(14) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.0117(2) 0.4725(2) 0.81018(14) 0.0222(5) Uani 1 1 d . . . . .
C41 C 0.6225(3) 0.1789(2) 0.78837(16) 0.0266(5) Uani 1 1 d . . . . .
C1 C 0.1257(3) 0.1739(2) 0.68124(16) 0.0255(5) Uani 1 1 d . . . . .
H1 H 0.136270 0.127805 0.732701 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7556(3) 0.1126(3) 0.78625(19) 0.0356(7) Uani 1 1 d . . . . .
H46 H 0.789943 0.045399 0.760673 0.043 Uiso 1 1 calc R U . . .
C25 C -0.0155(3) 0.2339(2) 1.03716(17) 0.0304(6) Uani 1 1 d . . . . .
H25 H -0.082629 0.263124 1.078007 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4289(3) -0.0451(2) 0.79562(19) 0.0315(6) Uani 1 1 d . . . . .
H36 H 0.386968 -0.019812 0.746609 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1796(3) 0.1487(2) 0.91815(17) 0.0292(6) Uani 1 1 d . . . . .
H28 H 0.246894 0.118767 0.877550 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3114(3) 0.4727(3) 1.00336(18) 0.0321(6) Uani 1 1 d . . . . .
H33 H 0.322034 0.457725 1.059760 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5650(3) -0.0281(2) 0.88613(16) 0.0291(6) Uani 1 1 d . . . . .
H40 H 0.616296 0.009095 0.899720 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3389(3) 0.3872(3) 0.48695(16) 0.0298(6) Uani 1 1 d . . . . .
C21 C -0.1909(3) 0.5212(3) 0.75211(19) 0.0378(7) Uani 1 1 d . . . . .
H21 H -0.246520 0.499185 0.727046 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0217(3) 0.2378(2) 0.55716(16) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.0405(3) 0.1703(2) 0.63334(17) 0.0308(6) Uani 1 1 d . . . . .
H2 H -0.006833 0.121851 0.651473 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0302(3) 0.5841(2) 0.82667(16) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.024258 0.606426 0.852553 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2807(3) 0.5167(2) 0.83904(17) 0.0311(6) Uani 1 1 d . . . . .
H30 H 0.271366 0.531599 0.782474 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1516(3) 0.6636(3) 0.80540(19) 0.0424(8) Uani 1 1 d . . . . .
H19 H -0.179148 0.740045 0.816406 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4147(3) -0.1361(3) 0.8478(2) 0.0416(8) Uani 1 1 d . . . . .
H37 H 0.362751 -0.173081 0.834701 0.050 Uiso 1 1 calc R U . . .
C20 C -0.2320(3) 0.6324(3) 0.76863(19) 0.0423(8) Uani 1 1 d . . . . .
H20 H -0.315076 0.686843 0.754664 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0693(3) 0.4414(2) 0.77184(16) 0.0295(6) Uani 1 1 d . . . . .
H22 H -0.041123 0.365614 0.759237 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8373(3) 0.1453(3) 0.8217(2) 0.0450(8) Uani 1 1 d . . . . .
H45 H 0.927883 0.100114 0.820603 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5982(3) 0.0851(2) 0.65511(17) 0.0311(6) Uani 1 1 d . . . . .
C26 C 0.0463(3) 0.1170(3) 1.03747(19) 0.0358(7) Uani 1 1 d . . . . .
H26 H 0.022133 0.065852 1.078714 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3522(3) 0.5531(3) 0.9548(2) 0.0372(7) Uani 1 1 d . . . . .
H32 H 0.391206 0.593324 0.977662 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0129(3) 0.3767(3) 0.40689(17) 0.0330(6) Uani 1 1 d . . . . .
H6 H -0.026295 0.424366 0.356073 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4757(3) -0.1744(3) 0.9196(2) 0.0419(7) Uani 1 1 d . . . . .
H38 H 0.465601 -0.237316 0.955502 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5511(3) -0.1206(3) 0.93835(19) 0.0392(7) Uani 1 1 d . . . . .
H39 H 0.593507 -0.146877 0.987163 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5747(3) 0.2785(3) 0.8237(2) 0.0408(7) Uani 1 1 d . . . . .
H42 H 0.484486 0.324825 0.824107 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1425(3) 0.0747(2) 0.9781(2) 0.0406(7) Uani 1 1 d . . . . .
H27 H 0.184043 -0.005718 0.978070 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3365(3) 0.5755(3) 0.8729(2) 0.0400(7) Uani 1 1 d . . . . .
H31 H 0.364204 0.631548 0.839612 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3853(3) 0.2989(3) 0.43915(18) 0.0402(7) Uani 1 1 d . . . . .
H12 H 0.362487 0.233542 0.454045 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0662(3) 0.2367(3) 0.5049(2) 0.0417(8) Uani 1 1 d . . . . .
H4 H -0.115016 0.189154 0.521432 0.050 Uiso 1 1 calc R U . . .
C52 C 0.6018(3) 0.1623(3) 0.58733(18) 0.0370(7) Uani 1 1 d . . . . .
H52 H 0.552621 0.241601 0.588820 0.044 Uiso 1 1 calc R U . . .
C51 C 0.6757(3) 0.1268(3) 0.51686(19) 0.0416(7) Uani 1 1 d . . . . .
H51 H 0.673600 0.180958 0.469795 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3689(4) 0.4839(4) 0.46366(19) 0.0509(10) Uani 1 1 d . . . . .
H16 H 0.337820 0.543786 0.496347 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0813(3) 0.3030(3) 0.4313(2) 0.0448(8) Uani 1 1 d . . . . .
H5 H -0.138398 0.299596 0.396157 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7875(4) 0.2440(4) 0.8589(2) 0.0511(9) Uani 1 1 d . . . . .
H44 H 0.843385 0.264899 0.884583 0.061 Uiso 1 1 calc R U . . .
C48 C 0.6783(4) -0.0294(3) 0.6534(2) 0.0468(8) Uani 1 1 d . . . . .
H48 H 0.681525 -0.083832 0.700485 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6571(4) 0.3112(4) 0.8584(2) 0.0571(10) Uani 1 1 d . . . . .
H43 H 0.623349 0.380128 0.881811 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4654(3) 0.3083(5) 0.3696(2) 0.0631(13) Uani 1 1 d . . . . .
H13 H 0.500564 0.247564 0.337681 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7495(4) 0.0165(3) 0.5153(2) 0.0500(9) Uani 1 1 d . . . . .
H50 H 0.800382 -0.007306 0.466896 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4452(5) 0.4924(5) 0.3918(2) 0.0782(16) Uani 1 1 d . . . . .
H15 H 0.463461 0.559735 0.374053 0.094 Uiso 1 1 calc R U . . .
C14 C 0.4939(4) 0.4041(6) 0.3467(2) 0.0787(17) Uani 1 1 d . . . . .
H14 H 0.548496 0.409516 0.298718 0.094 Uiso 1 1 calc R U . . .
C49 C 0.7535(4) -0.0641(3) 0.5831(2) 0.0593(10) Uani 1 1 d . . . . .
H49 H 0.807251 -0.142417 0.581327 0.071 Uiso 1 1 calc R U . . .
B1 B 0.1354(5) 0.8650(3) 0.7250(2) 0.0483(10) Uani 1 1 d . . . . .
F2 F 0.1189(3) 0.9280(3) 0.78519(17) 0.0834(8) Uani 1 1 d . . . . .
F3 F 0.2462(4) 0.8831(5) 0.6829(2) 0.1560(19) Uani 1 1 d . . . . .
F1 F 0.0341(10) 0.9178(7) 0.6836(9) 0.118(4) Uani 0.623(17) 1 d . . P A 1
F4 F 0.1955(9) 0.7562(5) 0.7342(7) 0.128(4) Uani 0.623(17) 1 d . . P A 1
F1A F 0.0749(17) 0.9082(10) 0.6536(7) 0.082(5) Uani 0.377(17) 1 d . . P A 2
F4A F 0.092(3) 0.7783(14) 0.7594(5) 0.153(10) Uani 0.377(17) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.047(2) . ?
Cu1 P1 2.2555(7) . ?
Cu1 P2 2.2600(7) . ?
Cu1 O1 2.2752(18) . ?
P1 C23 1.817(2) . ?
P1 C29 1.824(2) . ?
P1 C17 1.832(3) . ?
P2 C47 1.814(3) . ?
P2 C41 1.824(3) . ?
P2 C35 1.828(3) . ?
O1 C10 1.226(3) . ?
N1 C9 1.331(3) . ?
N1 C1 1.365(3) . ?
C34 C29 1.390(3) . ?
C34 C33 1.396(3) . ?
C34 H34 0.9500 . ?
C23 C28 1.389(4) . ?
C23 C24 1.394(3) . ?
C29 C30 1.395(4) . ?
C7 C6 1.369(4) . ?
C7 C8 1.418(4) . ?
C7 H7 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C8 C9 1.424(3) . ?
C8 C3 1.429(3) . ?
C35 C40 1.390(4) . ?
C35 C36 1.398(4) . ?
C10 C11 1.486(4) . ?
C10 C9 1.508(3) . ?
C17 C18 1.388(4) . ?
C17 C22 1.395(4) . ?
C41 C42 1.385(4) . ?
C41 C46 1.395(4) . ?
C1 C2 1.355(4) . ?
C1 H1 0.9500 . ?
C46 C45 1.387(4) . ?
C46 H46 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9500 . ?
C28 C27 1.389(4) . ?
C28 H28 0.9500 . ?
C33 C32 1.377(4) . ?
C33 H33 0.9500 . ?
C40 C39 1.388(4) . ?
C40 H40 0.9500 . ?
C11 C16 1.383(4) . ?
C11 C12 1.397(4) . ?
C21 C20 1.384(5) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C3 C2 1.403(4) . ?
C3 C4 1.419(4) . ?
C2 H2 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C45 C44 1.393(5) . ?
C45 H45 0.9500 . ?
C47 C52 1.374(4) . ?
C47 C48 1.390(4) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C32 C31 1.379(5) . ?
C32 H32 0.9500 . ?
C6 C5 1.408(4) . ?
C6 H6 0.9500 . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9500 . ?
C52 C51 1.385(4) . ?
C52 H52 0.9500 . ?
C51 C50 1.331(5) . ?
C51 H51 0.9500 . ?
C16 C15 1.390(5) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C44 C43 1.375(6) . ?
C44 H44 0.9500 . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C43 H43 0.9500 . ?
C13 C14 1.362(7) . ?
C13 H13 0.9500 . ?
C50 C49 1.385(6) . ?
C50 H50 0.9500 . ?
C15 C14 1.366(8) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C49 H49 0.9500 . ?
B1 F4 1.279(6) . ?
B1 F1 1.299(8) . ?
B1 F2 1.358(5) . ?
B1 F4A 1.381(10) . ?
B1 F1A 1.383(12) . ?
B1 F3 1.417(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
N1 Cu1 P1 111.10(6) . . ?
N1 Cu1 P2 115.28(6) . . ?
P1 Cu1 P2 126.62(2) . . ?
N1 Cu1 O1 75.35(7) . . ?
P1 Cu1 O1 108.34(5) . . ?
P2 Cu1 O1 107.62(5) . . ?
C23 P1 C29 105.76(11) . . ?
C23 P1 C17 102.28(11) . . ?
C29 P1 C17 102.78(11) . . ?
C23 P1 Cu1 112.92(8) . . ?
C29 P1 Cu1 114.37(8) . . ?
C17 P1 Cu1 117.26(8) . . ?
C47 P2 C41 101.91(13) . . ?
C47 P2 C35 103.93(12) . . ?
C41 P2 C35 104.32(12) . . ?
C47 P2 Cu1 117.92(10) . . ?
C41 P2 Cu1 118.11(9) . . ?
C35 P2 Cu1 109.00(8) . . ?
C10 O1 Cu1 108.57(15) . . ?
C9 N1 C1 118.9(2) . . ?
C9 N1 Cu1 118.47(16) . . ?
C1 N1 Cu1 122.00(16) . . ?
C29 C34 C33 119.6(2) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 P1 118.93(19) . . ?
C24 C23 P1 122.04(18) . . ?
C34 C29 C30 119.5(2) . . ?
C34 C29 P1 123.52(19) . . ?
C30 C29 P1 117.0(2) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C7 C8 C9 125.0(2) . . ?
C7 C8 C3 118.5(2) . . ?
C9 C8 C3 116.5(2) . . ?
C40 C35 C36 118.8(2) . . ?
C40 C35 P2 122.74(19) . . ?
C36 C35 P2 118.3(2) . . ?
O1 C10 C11 120.1(2) . . ?
O1 C10 C9 117.9(2) . . ?
C11 C10 C9 121.7(2) . . ?
N1 C9 C8 123.3(2) . . ?
N1 C9 C10 111.7(2) . . ?
C8 C9 C10 125.0(2) . . ?
C18 C17 C22 119.2(2) . . ?
C18 C17 P1 123.6(2) . . ?
C22 C17 P1 117.3(2) . . ?
C42 C41 C46 119.4(3) . . ?
C42 C41 P2 118.2(2) . . ?
C46 C41 P2 122.4(2) . . ?
C2 C1 N1 122.3(2) . . ?
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C16 C11 C12 120.4(3) . . ?
C16 C11 C10 119.6(3) . . ?
C12 C11 C10 119.4(3) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 C8 118.5(2) . . ?
C4 C3 C8 119.1(3) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C52 C47 C48 118.3(3) . . ?
C52 C47 P2 118.6(2) . . ?
C48 C47 P2 122.5(2) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C47 C52 C51 121.3(3) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C50 C51 C52 119.8(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C11 C16 C15 119.1(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.2 . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
F4 B1 F1 123.3(6) . . ?
F4 B1 F2 122.0(5) . . ?
F1 B1 F2 106.0(6) . . ?
F2 B1 F4A 105.4(6) . . ?
F2 B1 F1A 123.8(7) . . ?
F4A B1 F1A 104.1(8) . . ?
F4 B1 F3 92.2(7) . . ?
F1 B1 F3 110.9(8) . . ?
F2 B1 F3 97.3(4) . . ?
F4A B1 F3 141.5(13) . . ?
F1A B1 F3 87.7(7) . . ?

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
C29 P1 C23 C28 -115.5(2) . . . . ?
C17 P1 C23 C28 137.3(2) . . . . ?
Cu1 P1 C23 C28 10.3(2) . . . . ?
C29 P1 C23 C24 65.2(2) . . . . ?
C17 P1 C23 C24 -42.0(2) . . . . ?
Cu1 P1 C23 C24 -168.96(17) . . . . ?
C33 C34 C29 C30 0.9(4) . . . . ?
C33 C34 C29 P1 178.7(2) . . . . ?
C23 P1 C29 C34 4.0(2) . . . . ?
C17 P1 C29 C34 110.9(2) . . . . ?
Cu1 P1 C29 C34 -120.9(2) . . . . ?
C23 P1 C29 C30 -178.2(2) . . . . ?
C17 P1 C29 C30 -71.3(2) . . . . ?
Cu1 P1 C29 C30 56.9(2) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
P1 C23 C24 C25 179.6(2) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C6 C7 C8 C3 -3.5(4) . . . . ?
C47 P2 C35 C40 115.5(2) . . . . ?
C41 P2 C35 C40 9.0(3) . . . . ?
Cu1 P2 C35 C40 -118.0(2) . . . . ?
C47 P2 C35 C36 -70.4(2) . . . . ?
C41 P2 C35 C36 -176.8(2) . . . . ?
Cu1 P2 C35 C36 56.2(2) . . . . ?
Cu1 O1 C10 C11 -142.7(2) . . . . ?
Cu1 O1 C10 C9 31.1(3) . . . . ?
C1 N1 C9 C8 3.4(4) . . . . ?
Cu1 N1 C9 C8 -167.77(18) . . . . ?
C1 N1 C9 C10 -177.8(2) . . . . ?
Cu1 N1 C9 C10 11.1(3) . . . . ?
C7 C8 C9 N1 175.3(2) . . . . ?
C3 C8 C9 N1 -3.0(4) . . . . ?
C7 C8 C9 C10 -3.4(4) . . . . ?
C3 C8 C9 C10 178.3(2) . . . . ?
O1 C10 C9 N1 -30.3(3) . . . . ?
C11 C10 C9 N1 143.3(2) . . . . ?
O1 C10 C9 C8 148.5(2) . . . . ?
C11 C10 C9 C8 -37.9(4) . . . . ?
C23 P1 C17 C18 110.3(2) . . . . ?
C29 P1 C17 C18 0.8(3) . . . . ?
Cu1 P1 C17 C18 -125.6(2) . . . . ?
C23 P1 C17 C22 -68.7(2) . . . . ?
C29 P1 C17 C22 -178.2(2) . . . . ?
Cu1 P1 C17 C22 55.4(2) . . . . ?
C47 P2 C41 C42 140.7(2) . . . . ?
C35 P2 C41 C42 -111.4(2) . . . . ?
Cu1 P2 C41 C42 9.7(3) . . . . ?
C47 P2 C41 C46 -39.9(3) . . . . ?
C35 P2 C41 C46 68.0(3) . . . . ?
Cu1 P2 C41 C46 -170.8(2) . . . . ?
C9 N1 C1 C2 -1.6(4) . . . . ?
Cu1 N1 C1 C2 169.2(2) . . . . ?
C42 C41 C46 C45 2.0(4) . . . . ?
P2 C41 C46 C45 -177.5(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C40 C35 C36 C37 0.0(4) . . . . ?
P2 C35 C36 C37 -174.4(2) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
P1 C23 C28 C27 -179.3(2) . . . . ?
C29 C34 C33 C32 -0.4(4) . . . . ?
C36 C35 C40 C39 0.4(4) . . . . ?
P2 C35 C40 C39 174.6(2) . . . . ?
O1 C10 C11 C16 -35.7(4) . . . . ?
C9 C10 C11 C16 150.8(3) . . . . ?
O1 C10 C11 C12 135.2(3) . . . . ?
C9 C10 C11 C12 -38.3(4) . . . . ?
C7 C8 C3 C2 -177.5(2) . . . . ?
C9 C8 C3 C2 0.9(4) . . . . ?
C7 C8 C3 C4 3.3(4) . . . . ?
C9 C8 C3 C4 -178.3(3) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
C4 C3 C2 C1 179.9(3) . . . . ?
C8 C3 C2 C1 0.7(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
P1 C17 C18 C19 -178.7(2) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
P1 C29 C30 C31 -179.1(2) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C20 C21 C22 C17 1.3(4) . . . . ?
C18 C17 C22 C21 -1.2(4) . . . . ?
P1 C17 C22 C21 177.8(2) . . . . ?
C41 C46 C45 C44 -0.3(5) . . . . ?
C41 P2 C47 C52 -81.3(3) . . . . ?
C35 P2 C47 C52 170.5(2) . . . . ?
Cu1 P2 C47 C52 49.7(3) . . . . ?
C41 P2 C47 C48 90.0(3) . . . . ?
C35 P2 C47 C48 -18.3(3) . . . . ?
Cu1 P2 C47 C48 -139.0(3) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C34 C33 C32 C31 0.2(5) . . . . ?
C8 C7 C6 C5 0.9(4) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C35 C40 C39 C38 -0.7(5) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
P2 C41 C42 C43 178.0(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C23 C28 C27 C26 -0.6(5) . . . . ?
C33 C32 C31 C30 -0.5(5) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C16 C11 C12 C13 2.1(4) . . . . ?
C10 C11 C12 C13 -168.7(3) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C8 C3 C4 C5 -0.6(5) . . . . ?
C48 C47 C52 C51 4.7(5) . . . . ?
P2 C47 C52 C51 176.3(2) . . . . ?
C47 C52 C51 C50 -3.1(5) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C10 C11 C16 C15 171.2(3) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C7 C6 C5 C4 1.9(5) . . . . ?
C46 C45 C44 C43 -1.9(5) . . . . ?
C52 C47 C48 C49 -3.6(5) . . . . ?
P2 C47 C48 C49 -174.9(3) . . . . ?
C45 C44 C43 C42 2.5(6) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C52 C51 C50 C49 0.4(5) . . . . ?
C11 C16 C15 C14 -2.6(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C16 C15 C14 C13 2.2(7) . . . . ?
C51 C50 C49 C48 0.6(6) . . . . ?
C47 C48 C49 C50 1.1(6) . . . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.082

