# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2038289'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The crystal was wealky diffracting
;
# Added during the CSD deposition process: Wednesday 14 October 2020 10:54 AM
# end Validation Reply Form


_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            'C48 H42 B Cu F4 N2 P2'
_chemical_formula_weight         859.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.5822(5)
_cell_length_b                   14.8285(5)
_cell_length_c                   20.4738(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.419(2)
_cell_angle_gamma                90
_cell_volume                     4148.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      26.75

_exptl_crystal_description       paralepipedic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6851
_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            31150
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         26.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8543
_reflns_number_gt                7073
_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)+(0.0455P)²+1.9873P] 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         8543
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.36787(2) 0.28331(2) 0.61901(2) 0.01552(8) Uani 1 1 d . . . . .
P1 P 0.27442(4) 0.33764(3) 0.51565(3) 0.01542(11) Uani 1 1 d . . . . .
P2 P 0.39574(4) 0.13711(3) 0.64743(3) 0.01560(11) Uani 1 1 d . . . . .
F2 F 0.40586(11) 0.76349(11) 0.82141(8) 0.0487(4) Uani 1 1 d . . . . .
F4 F 0.48708(13) 0.82609(10) 0.75637(9) 0.0565(5) Uani 1 1 d . . . . .
F1 F 0.45775(15) 0.67726(11) 0.75057(9) 0.0644(5) Uani 1 1 d . . . . .
N2 N 0.37960(12) 0.36322(10) 0.70359(8) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.50511(12) 0.34170(10) 0.63740(8) 0.0181(3) Uani 1 1 d . . . . .
F3 F 0.56573(13) 0.73560(15) 0.84749(11) 0.0747(6) Uani 1 1 d . . . . .
C7 C 0.48269(15) 0.46731(13) 0.78587(10) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.541937 0.498026 0.802732 0.024 Uiso 1 1 calc R U . . .
C6 C 0.46543(14) 0.40743(12) 0.73084(10) 0.0161(4) Uani 1 1 d . . . . .
C131 C 0.25360(15) 0.45928(12) 0.51052(10) 0.0182(4) Uani 1 1 d . . . . .
C121 C 0.33355(14) 0.31603(13) 0.45198(10) 0.0180(4) Uani 1 1 d . . . . .
C5 C 0.53884(14) 0.38892(12) 0.69723(10) 0.0167(4) Uani 1 1 d . . . . .
C222 C 0.43996(15) 0.03768(13) 0.77329(11) 0.0228(4) Uani 1 1 d . . . . .
H222 H 0.490242 0.010124 0.762578 0.027 Uiso 1 1 calc R U . . .
C4 C 0.63539(15) 0.41705(13) 0.72449(11) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.657353 0.448128 0.766573 0.026 Uiso 1 1 calc R U . . .
C8 C 0.41197(15) 0.48168(13) 0.81598(10) 0.0207(4) Uani 1 1 d . . . . .
C135 C 0.31185(16) 0.60771(14) 0.55379(12) 0.0278(5) Uani 1 1 d . . . . .
H135 H 0.360057 0.644668 0.583417 0.033 Uiso 1 1 calc R U . . .
C111 C 0.15182(14) 0.29179(12) 0.47762(10) 0.0169(4) Uani 1 1 d . . . . .
C211 C 0.32888(14) 0.04647(12) 0.59000(10) 0.0180(4) Uani 1 1 d . . . . .
C136 C 0.32554(16) 0.51501(13) 0.55489(11) 0.0245(5) Uani 1 1 d . . . . .
H136 H 0.383007 0.489945 0.585373 0.029 Uiso 1 1 calc R U . . .
C212 C 0.24679(15) 0.06751(13) 0.53312(11) 0.0210(4) Uani 1 1 d . . . . .
H212 H 0.228368 0.127501 0.523648 0.025 Uiso 1 1 calc R U . . .
C134 C 0.22721(16) 0.64457(13) 0.50901(12) 0.0276(5) Uani 1 1 d . . . . .
H134 H 0.217965 0.706651 0.508679 0.033 Uiso 1 1 calc R U . . .
C115 C 0.01152(17) 0.24081(14) 0.38249(12) 0.0271(5) Uani 1 1 d . . . . .
H115 H -0.019092 0.229643 0.335133 0.033 Uiso 1 1 calc R U . . .
C116 C 0.10593(15) 0.27419(13) 0.40697(11) 0.0214(4) Uani 1 1 d . . . . .
H116 H 0.138818 0.284880 0.376140 0.026 Uiso 1 1 calc R U . . .
C132 C 0.16922(16) 0.49780(13) 0.46543(11) 0.0247(5) Uani 1 1 d . . . . .
H132 H 0.120931 0.461312 0.435375 0.030 Uiso 1 1 calc R U . . .
C226 C 0.30801(15) 0.14450(13) 0.74614(11) 0.0209(4) Uani 1 1 d . . . . .
H226 H 0.269335 0.188461 0.716959 0.025 Uiso 1 1 calc R U . . .
C112 C 0.10142(15) 0.27458(13) 0.52284(11) 0.0208(4) Uani 1 1 d . . . . .
H112 H 0.131503 0.286046 0.570207 0.025 Uiso 1 1 calc R U . . .
C3 C 0.69964(15) 0.39926(13) 0.68954(11) 0.0236(5) Uani 1 1 d . . . . .
C213 C 0.19170(16) 0.00042(14) 0.49012(12) 0.0261(5) Uani 1 1 d . . . . .
H213 H 0.136910 0.015484 0.451867 0.031 Uiso 1 1 calc R U . . .
C126 C 0.36424(15) 0.38337(14) 0.41747(11) 0.0251(5) Uani 1 1 d . . . . .
H126 H 0.349882 0.443305 0.423223 0.030 Uiso 1 1 calc R U . . .
C9 C 0.32442(15) 0.43527(13) 0.78760(11) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.275045 0.442561 0.806141 0.027 Uiso 1 1 calc R U . . .
C114 C -0.03754(16) 0.22400(14) 0.42782(12) 0.0278(5) Uani 1 1 d . . . . .
H114 H -0.100979 0.201347 0.411042 0.033 Uiso 1 1 calc R U . . .
C221 C 0.38339(14) 0.10456(12) 0.72972(10) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.66245(15) 0.35292(14) 0.62682(11) 0.0248(5) Uani 1 1 d . . . . .
H2 H 0.702295 0.340675 0.600985 0.030 Uiso 1 1 calc R U . . .
C10 C 0.31087(15) 0.37834(12) 0.73185(10) 0.0194(4) Uani 1 1 d . . . . .
H10 H 0.251065 0.348959 0.712891 0.023 Uiso 1 1 calc R U . . .
C224 C 0.34703(17) 0.05361(15) 0.84903(11) 0.0286(5) Uani 1 1 d . . . . .
H224 H 0.335498 0.037157 0.889318 0.034 Uiso 1 1 calc R U . . .
C223 C 0.42115(16) 0.01239(14) 0.83248(11) 0.0267(5) Uani 1 1 d . . . . .
H223 H 0.458564 -0.032562 0.861267 0.032 Uiso 1 1 calc R U . . .
C215 C 0.29929(19) -0.11065(14) 0.56099(13) 0.0344(6) Uani 1 1 d . . . . .
H215 H 0.316939 -0.170808 0.570473 0.041 Uiso 1 1 calc R U . . .
C113 C 0.00761(16) 0.24081(14) 0.49835(12) 0.0261(5) Uani 1 1 d . . . . .
H113 H -0.025314 0.229331 0.529044 0.031 Uiso 1 1 calc R U . . .
C231 C 0.52343(15) 0.11675(13) 0.65854(11) 0.0222(4) Uani 1 1 d . . . . .
C214 C 0.21810(18) -0.08866(15) 0.50404(12) 0.0314(5) Uani 1 1 d . . . . .
H214 H 0.181316 -0.133837 0.475145 0.038 Uiso 1 1 calc R U . . .
C225 C 0.29009(17) 0.11924(14) 0.80571(12) 0.0279(5) Uani 1 1 d . . . . .
H225 H 0.239746 0.146454 0.816558 0.034 Uiso 1 1 calc R U . . .
C1 C 0.56666(15) 0.32530(13) 0.60319(11) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.543330 0.293666 0.561397 0.027 Uiso 1 1 calc R U . . .
C133 C 0.15557(17) 0.59068(14) 0.46441(12) 0.0293(5) Uani 1 1 d . . . . .
H133 H 0.098476 0.616238 0.433838 0.035 Uiso 1 1 calc R U . . .
C216 C 0.35448(17) -0.04401(14) 0.60395(12) 0.0287(5) Uani 1 1 d . . . . .
H216 H 0.408921 -0.059461 0.642338 0.034 Uiso 1 1 calc R U . . .
C125 C 0.41629(17) 0.36189(16) 0.37437(12) 0.0318(5) Uani 1 1 d . . . . .
H125 H 0.437328 0.407822 0.352051 0.038 Uiso 1 1 calc R U . . .
C232 C 0.59538(16) 0.15542(15) 0.71552(13) 0.0296(5) Uani 1 1 d . . . . .
H232 H 0.578498 0.181301 0.751141 0.035 Uiso 1 1 calc R U . . .
C122 C 0.35602(18) 0.22671(14) 0.44194(12) 0.0311(5) Uani 1 1 d . . . . .
H122 H 0.336430 0.180571 0.464925 0.037 Uiso 1 1 calc R U . . .
C18 C 0.42934(17) 0.54477(16) 0.87636(12) 0.0311(5) Uani 1 1 d . . . . .
H18A H 0.493580 0.570474 0.888697 0.047 Uiso 0.5 1 calc R U P . .
H18B H 0.381353 0.592036 0.863575 0.047 Uiso 0.5 1 calc R U P . .
H18C H 0.424195 0.512174 0.915447 0.047 Uiso 0.5 1 calc R U P . .
H18D H 0.372506 0.545982 0.889782 0.047 Uiso 0.5 1 calc R U P . .
H18E H 0.484732 0.524420 0.914905 0.047 Uiso 0.5 1 calc R U P . .
H18F H 0.441890 0.604281 0.863033 0.047 Uiso 0.5 1 calc R U P . .
C123 C 0.40715(19) 0.20599(16) 0.39815(13) 0.0371(6) Uani 1 1 d . . . . .
H123 H 0.421245 0.146210 0.391660 0.044 Uiso 1 1 calc R U . . .
C124 C 0.43721(17) 0.27401(16) 0.36416(12) 0.0318(5) Uani 1 1 d . . . . .
H124 H 0.471323 0.260327 0.334603 0.038 Uiso 1 1 calc R U . . .
C236 C 0.55082(18) 0.07739(15) 0.60652(13) 0.0331(5) Uani 1 1 d . . . . .
H236 H 0.503724 0.050591 0.568387 0.040 Uiso 1 1 calc R U . . .
C13 C 0.80434(16) 0.42753(17) 0.71752(14) 0.0370(6) Uani 1 1 d . . . . .
H13A H 0.836284 0.409074 0.685896 0.055 Uiso 0.5 1 calc R U P . .
H13B H 0.808100 0.491922 0.722579 0.055 Uiso 0.5 1 calc R U P . .
H13C H 0.836016 0.399778 0.762103 0.055 Uiso 0.5 1 calc R U P . .
H13D H 0.817316 0.458109 0.761156 0.055 Uiso 0.5 1 calc R U P . .
H13E H 0.845500 0.375260 0.724473 0.055 Uiso 0.5 1 calc R U P . .
H13F H 0.817584 0.467404 0.684949 0.055 Uiso 0.5 1 calc R U P . .
C233 C 0.69209(18) 0.15546(17) 0.71929(16) 0.0462(7) Uani 1 1 d . . . . .
H233 H 0.739856 0.181325 0.757535 0.055 Uiso 1 1 calc R U . . .
C235 C 0.6479(2) 0.07787(19) 0.61115(17) 0.0500(8) Uani 1 1 d . . . . .
H235 H 0.665572 0.051102 0.576208 0.060 Uiso 1 1 calc R U . . .
C234 C 0.7181(2) 0.1175(2) 0.66692(19) 0.0562(9) Uani 1 1 d . . . . .
H234 H 0.782935 0.118786 0.669308 0.067 Uiso 1 1 calc R U . . .
B1 B 0.4782(2) 0.75122(18) 0.79329(15) 0.0307(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 N2 2.0556(16) . ?
Cu1 N1 2.0906(16) . ?
Cu1 P1 2.2298(6) . ?
Cu1 P2 2.2447(5) . ?
P1 C111 1.815(2) . ?
P1 C121 1.8247(19) . ?
P1 C131 1.8261(19) . ?
P2 C231 1.820(2) . ?
P2 C221 1.8210(19) . ?
P2 C211 1.828(2) . ?
F2 B1 1.378(3) . ?
F4 B1 1.375(3) . ?
F1 B1 1.369(3) . ?
N2 C10 1.339(2) . ?
N2 C6 1.349(2) . ?
N1 C1 1.339(2) . ?
N1 C5 1.346(2) . ?
F3 B1 1.388(3) . ?
C7 C6 1.387(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9300 . ?
C6 C5 1.486(2) . ?
C131 C132 1.378(3) . ?
C131 C136 1.394(3) . ?
C121 C126 1.385(3) . ?
C121 C122 1.397(3) . ?
C5 C4 1.385(3) . ?
C222 C223 1.384(3) . ?
C222 C221 1.395(3) . ?
C222 H222 0.9300 . ?
C4 C3 1.388(3) . ?
C4 H4 0.9300 . ?
C8 C9 1.387(3) . ?
C8 C18 1.500(3) . ?
C135 C134 1.369(3) . ?
C135 C136 1.388(3) . ?
C135 H135 0.9300 . ?
C111 C116 1.390(3) . ?
C111 C112 1.392(3) . ?
C211 C212 1.383(3) . ?
C211 C216 1.395(3) . ?
C136 H136 0.9300 . ?
C212 C213 1.384(3) . ?
C212 H212 0.9300 . ?
C134 C133 1.378(3) . ?
C134 H134 0.9300 . ?
C115 C114 1.378(3) . ?
C115 C116 1.382(3) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C132 C133 1.391(3) . ?
C132 H132 0.9300 . ?
C226 C225 1.385(3) . ?
C226 C221 1.389(3) . ?
C226 H226 0.9300 . ?
C112 C113 1.377(3) . ?
C112 H112 0.9300 . ?
C3 C2 1.389(3) . ?
C3 C13 1.491(3) . ?
C213 C214 1.378(3) . ?
C213 H213 0.9300 . ?
C126 C125 1.387(3) . ?
C126 H126 0.9300 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C114 C113 1.385(3) . ?
C114 H114 0.9300 . ?
C2 C1 1.372(3) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C224 C225 1.382(3) . ?
C224 C223 1.383(3) . ?
C224 H224 0.9300 . ?
C223 H223 0.9300 . ?
C215 C214 1.380(3) . ?
C215 C216 1.380(3) . ?
C215 H215 0.9300 . ?
C113 H113 0.9300 . ?
C231 C236 1.390(3) . ?
C231 C232 1.392(3) . ?
C214 H214 0.9300 . ?
C225 H225 0.9300 . ?
C1 H1 0.9300 . ?
C133 H133 0.9300 . ?
C216 H216 0.9300 . ?
C125 C124 1.371(3) . ?
C125 H125 0.9300 . ?
C232 C233 1.385(3) . ?
C232 H232 0.9300 . ?
C122 C123 1.386(3) . ?
C122 H122 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C123 C124 1.381(3) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
C236 C235 1.385(3) . ?
C236 H236 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C233 C234 1.376(4) . ?
C233 H233 0.9300 . ?
C235 C234 1.372(4) . ?
C235 H235 0.9300 . ?
C234 H234 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 79.43(6) . . ?
N2 Cu1 P1 115.78(5) . . ?
N1 Cu1 P1 104.54(5) . . ?
N2 Cu1 P2 112.58(5) . . ?
N1 Cu1 P2 106.14(5) . . ?
P1 Cu1 P2 126.19(2) . . ?
C111 P1 C121 105.55(9) . . ?
C111 P1 C131 103.08(9) . . ?
C121 P1 C131 104.06(9) . . ?
C111 P1 Cu1 117.14(6) . . ?
C121 P1 Cu1 109.26(7) . . ?
C131 P1 Cu1 116.47(7) . . ?
C231 P2 C221 105.51(9) . . ?
C231 P2 C211 104.55(9) . . ?
C221 P2 C211 101.39(9) . . ?
C231 P2 Cu1 106.10(6) . . ?
C221 P2 Cu1 115.37(6) . . ?
C211 P2 Cu1 122.40(7) . . ?
C10 N2 C6 117.77(16) . . ?
C10 N2 Cu1 127.27(14) . . ?
C6 N2 Cu1 114.90(12) . . ?
C1 N1 C5 118.13(17) . . ?
C1 N1 Cu1 127.21(14) . . ?
C5 N1 Cu1 113.72(12) . . ?
C6 C7 C8 120.39(19) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N2 C6 C7 121.76(17) . . ?
N2 C6 C5 115.65(16) . . ?
C7 C6 C5 122.58(17) . . ?
C132 C131 C136 118.93(18) . . ?
C132 C131 P1 122.64(15) . . ?
C136 C131 P1 118.41(15) . . ?
C126 C121 C122 118.33(18) . . ?
C126 C121 P1 123.73(15) . . ?
C122 C121 P1 117.73(15) . . ?
N1 C5 C4 121.36(17) . . ?
N1 C5 C6 115.08(17) . . ?
C4 C5 C6 123.56(18) . . ?
C223 C222 C221 119.92(19) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C5 C4 C3 120.59(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C9 C8 C7 117.07(18) . . ?
C9 C8 C18 121.40(18) . . ?
C7 C8 C18 121.54(19) . . ?
C134 C135 C136 119.8(2) . . ?
C134 C135 H135 120.1 . . ?
C136 C135 H135 120.1 . . ?
C116 C111 C112 118.91(19) . . ?
C116 C111 P1 124.14(15) . . ?
C112 C111 P1 116.94(15) . . ?
C212 C211 C216 118.71(19) . . ?
C212 C211 P2 119.12(14) . . ?
C216 C211 P2 122.06(16) . . ?
C135 C136 C131 120.3(2) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C211 C212 C213 120.87(19) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C135 C134 C133 120.69(19) . . ?
C135 C134 H134 119.7 . . ?
C133 C134 H134 119.7 . . ?
C114 C115 C116 120.4(2) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.10(19) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
C131 C132 C133 120.7(2) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C225 C226 C221 120.4(2) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C113 C112 C111 120.8(2) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C4 C3 C2 117.03(19) . . ?
C4 C3 C13 122.2(2) . . ?
C2 C3 C13 120.76(19) . . ?
C214 C213 C212 119.9(2) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C121 C126 C125 120.34(19) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C10 C9 C8 119.75(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C115 C114 C113 120.0(2) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C226 C221 C222 119.32(18) . . ?
C226 C221 P2 116.93(15) . . ?
C222 C221 P2 123.56(15) . . ?
C1 C2 C3 119.67(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N2 C10 C9 123.23(19) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C225 C224 C223 120.00(19) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C223 C222 120.3(2) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C214 C215 C216 120.5(2) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C112 C113 C114 119.73(19) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C236 C231 C232 118.8(2) . . ?
C236 C231 P2 121.93(18) . . ?
C232 C231 P2 118.39(16) . . ?
C213 C214 C215 119.8(2) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C224 C225 C226 120.0(2) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
N1 C1 C2 123.17(19) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C134 C133 C132 119.5(2) . . ?
C134 C133 H133 120.2 . . ?
C132 C133 H133 120.2 . . ?
C215 C216 C211 120.2(2) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C124 C125 C126 121.0(2) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C233 C232 C231 120.1(2) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C123 C122 C121 120.8(2) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C124 C123 C122 120.1(2) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 119.4(2) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C235 C236 C231 120.4(3) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C234 C233 C232 120.6(3) . . ?
C234 C233 H233 119.7 . . ?
C232 C233 H233 119.7 . . ?
C234 C235 C236 120.5(3) . . ?
C234 C235 H235 119.8 . . ?
C236 C235 H235 119.8 . . ?
C235 C234 C233 119.7(2) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
F1 B1 F4 109.7(2) . . ?
F1 B1 F2 110.2(2) . . ?
F4 B1 F2 110.9(2) . . ?
F1 B1 F3 108.1(2) . . ?
F4 B1 F3 109.7(2) . . ?
F2 B1 F3 108.2(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
C10 N2 C6 C7 -0.5(3) . . . . ?
Cu1 N2 C6 C7 176.81(14) . . . . ?
C10 N2 C6 C5 -179.47(16) . . . . ?
Cu1 N2 C6 C5 -2.1(2) . . . . ?
C8 C7 C6 N2 1.7(3) . . . . ?
C8 C7 C6 C5 -179.40(17) . . . . ?
C111 P1 C131 C132 -20.20(19) . . . . ?
C121 P1 C131 C132 89.79(18) . . . . ?
Cu1 P1 C131 C132 -149.90(15) . . . . ?
C111 P1 C131 C136 158.79(16) . . . . ?
C121 P1 C131 C136 -91.22(17) . . . . ?
Cu1 P1 C131 C136 29.08(18) . . . . ?
C111 P1 C121 C126 115.73(18) . . . . ?
C131 P1 C121 C126 7.6(2) . . . . ?
Cu1 P1 C121 C126 -117.48(17) . . . . ?
C111 P1 C121 C122 -69.65(19) . . . . ?
C131 P1 C121 C122 -177.82(18) . . . . ?
Cu1 P1 C121 C122 57.13(18) . . . . ?
C1 N1 C5 C4 -2.5(3) . . . . ?
Cu1 N1 C5 C4 167.19(14) . . . . ?
C1 N1 C5 C6 177.80(16) . . . . ?
Cu1 N1 C5 C6 -12.5(2) . . . . ?
N2 C6 C5 N1 9.9(2) . . . . ?
C7 C6 C5 N1 -168.99(17) . . . . ?
N2 C6 C5 C4 -169.79(18) . . . . ?
C7 C6 C5 C4 11.3(3) . . . . ?
N1 C5 C4 C3 1.8(3) . . . . ?
C6 C5 C4 C3 -178.50(18) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C8 C18 178.89(19) . . . . ?
C121 P1 C111 C116 -19.68(18) . . . . ?
C131 P1 C111 C116 89.20(17) . . . . ?
Cu1 P1 C111 C116 -141.51(14) . . . . ?
C121 P1 C111 C112 161.06(14) . . . . ?
C131 P1 C111 C112 -90.06(15) . . . . ?
Cu1 P1 C111 C112 39.23(16) . . . . ?
C231 P2 C211 C212 -132.13(15) . . . . ?
C221 P2 C211 C212 118.35(15) . . . . ?
Cu1 P2 C211 C212 -11.86(18) . . . . ?
C231 P2 C211 C216 51.79(18) . . . . ?
C221 P2 C211 C216 -57.73(18) . . . . ?
Cu1 P2 C211 C216 172.06(14) . . . . ?
C134 C135 C136 C131 0.1(3) . . . . ?
C132 C131 C136 C135 0.4(3) . . . . ?
P1 C131 C136 C135 -178.62(16) . . . . ?
C216 C211 C212 C213 -1.0(3) . . . . ?
P2 C211 C212 C213 -177.17(15) . . . . ?
C136 C135 C134 C133 -0.6(3) . . . . ?
C114 C115 C116 C111 -0.6(3) . . . . ?
C112 C111 C116 C115 0.5(3) . . . . ?
P1 C111 C116 C115 -178.75(15) . . . . ?
C136 C131 C132 C133 -0.4(3) . . . . ?
P1 C131 C132 C133 178.54(16) . . . . ?
C116 C111 C112 C113 -0.1(3) . . . . ?
P1 C111 C112 C113 179.21(15) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C3 C13 -179.3(2) . . . . ?
C211 C212 C213 C214 0.4(3) . . . . ?
C122 C121 C126 C125 -0.3(3) . . . . ?
P1 C121 C126 C125 174.33(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C18 C8 C9 C10 179.57(19) . . . . ?
C116 C115 C114 C113 0.2(3) . . . . ?
C225 C226 C221 C222 1.0(3) . . . . ?
C225 C226 C221 P2 176.08(16) . . . . ?
C223 C222 C221 C226 -0.6(3) . . . . ?
C223 C222 C221 P2 -175.29(16) . . . . ?
C231 P2 C221 C226 155.30(15) . . . . ?
C211 P2 C221 C226 -95.92(16) . . . . ?
Cu1 P2 C221 C226 38.54(17) . . . . ?
C231 P2 C221 C222 -29.85(19) . . . . ?
C211 P2 C221 C222 78.93(18) . . . . ?
Cu1 P2 C221 C222 -146.61(15) . . . . ?
C4 C3 C2 C1 -1.5(3) . . . . ?
C13 C3 C2 C1 178.1(2) . . . . ?
C6 N2 C10 C9 -1.1(3) . . . . ?
Cu1 N2 C10 C9 -178.07(14) . . . . ?
C8 C9 C10 N2 1.5(3) . . . . ?
C225 C224 C223 C222 1.2(3) . . . . ?
C221 C222 C223 C224 -0.5(3) . . . . ?
C111 C112 C113 C114 -0.3(3) . . . . ?
C115 C114 C113 C112 0.2(3) . . . . ?
C221 P2 C231 C236 137.61(17) . . . . ?
C211 P2 C231 C236 31.12(19) . . . . ?
Cu1 P2 C231 C236 -99.50(17) . . . . ?
C221 P2 C231 C232 -53.48(17) . . . . ?
C211 P2 C231 C232 -159.97(16) . . . . ?
Cu1 P2 C231 C232 69.41(16) . . . . ?
C212 C213 C214 C215 0.2(3) . . . . ?
C216 C215 C214 C213 -0.3(3) . . . . ?
C223 C224 C225 C226 -0.8(3) . . . . ?
C221 C226 C225 C224 -0.3(3) . . . . ?
C5 N1 C1 C2 1.2(3) . . . . ?
Cu1 N1 C1 C2 -166.92(16) . . . . ?
C3 C2 C1 N1 0.8(3) . . . . ?
C135 C134 C133 C132 0.5(3) . . . . ?
C131 C132 C133 C134 0.0(3) . . . . ?
C214 C215 C216 C211 -0.3(4) . . . . ?
C212 C211 C216 C215 0.9(3) . . . . ?
P2 C211 C216 C215 176.98(17) . . . . ?
C121 C126 C125 C124 1.0(4) . . . . ?
C236 C231 C232 C233 0.9(3) . . . . ?
P2 C231 C232 C233 -168.36(17) . . . . ?
C126 C121 C122 C123 -0.4(4) . . . . ?
P1 C121 C122 C123 -175.4(2) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
C126 C125 C124 C123 -1.0(4) . . . . ?
C122 C123 C124 C125 0.2(4) . . . . ?
C232 C231 C236 C235 -0.8(3) . . . . ?
P2 C231 C236 C235 168.07(18) . . . . ?
C231 C232 C233 C234 0.1(3) . . . . ?
C231 C236 C235 C234 -0.3(4) . . . . ?
C236 C235 C234 C233 1.3(4) . . . . ?
C232 C233 C234 C235 -1.2(4) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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 2038290'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-26 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            'C57 H46 B Cl2 Cu F4 N4 P2'
_chemical_formula_weight         1070.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8537(5)
_cell_length_b                   13.6470(5)
_cell_length_c                   15.3142(5)
_cell_angle_alpha                84.236(2)
_cell_angle_beta                 81.1860(10)
_cell_angle_gamma                78.631(2)
_cell_volume                     2595.67(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.16

_exptl_crystal_description       PRISM
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7455
_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            43804
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11468
_reflns_number_gt                10290
_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)+(0.0816P)²+3.8306P] 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         11468
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.73880(2) 0.34188(2) 0.29328(2) 0.01581(9) Uani 1 1 d . . . . .
P2 P 0.63508(5) 0.23977(4) 0.26665(4) 0.01806(13) Uani 1 1 d . . . . .
P1 P 0.84822(5) 0.39539(5) 0.17686(4) 0.01864(14) Uani 1 1 d . . . . .
Cl1 Cl 0.17290(16) 1.04259(12) 0.09909(11) 0.0972(5) Uani 1 1 d . . . . .
N1 N 0.67383(15) 0.45117(15) 0.38162(13) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.83442(15) 0.29755(14) 0.39011(13) 0.0167(4) Uani 1 1 d . . . . .
N4 N 0.88231(16) 0.35403(15) 0.51692(13) 0.0191(4) Uani 1 1 d . . . . .
F2 F 0.3415(2) 0.71064(18) 0.36139(16) 0.0622(6) Uani 1 1 d . . . . .
N3 N 0.91703(16) 0.22093(15) 0.38719(13) 0.0181(4) Uani 1 1 d . . . . .
C9 C 1.03970(19) 0.28197(17) 0.57887(15) 0.0182(4) Uani 1 1 d . . . . .
C15 C 1.06697(18) 0.11755(18) 0.44093(16) 0.0191(4) Uani 1 1 d . . . . .
F3 F 0.2701(3) 0.7730(2) 0.2388(2) 0.0914(10) Uani 1 1 d . . . . .
C10 C 1.1501(2) 0.27444(19) 0.55471(17) 0.0229(5) Uani 1 1 d . . . . .
H10 H 1.180460 0.265624 0.496233 0.028 Uiso 1 1 calc R U . . .
C11 C 1.2139(2) 0.2801(2) 0.61821(18) 0.0252(5) Uani 1 1 d . . . . .
H11 H 1.287319 0.275873 0.602081 0.030 Uiso 1 1 calc R U . . .
F1 F 0.2841(3) 0.6129(2) 0.27529(18) 0.0799(8) Uani 1 1 d . . . . .
C14 C 0.9945(2) 0.29486(19) 0.66638(16) 0.0227(5) Uani 1 1 d . . . . .
H14 H 0.920939 0.300639 0.682523 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6078(2) 0.58411(19) 0.51444(17) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.585370 0.628557 0.558732 0.029 Uiso 1 1 calc R U . . .
C5 C 0.72478(18) 0.44197(17) 0.45364(15) 0.0172(4) Uani 1 1 d . . . . .
C20 C 1.10376(19) 0.06296(18) 0.51585(16) 0.0206(5) Uani 1 1 d . . . . .
H20 H 1.080654 0.087239 0.571505 0.025 Uiso 1 1 calc R U . . .
C7 C 0.96733(18) 0.28130(17) 0.51278(15) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.6939(2) 0.50602(19) 0.52176(16) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.729987 0.496745 0.571000 0.026 Uiso 1 1 calc R U . . .
C2 C 0.55561(19) 0.59513(18) 0.44026(17) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.498154 0.647414 0.433759 0.027 Uiso 1 1 calc R U . . .
C212 C 0.5669(2) 0.18820(18) 0.44213(18) 0.0243(5) Uani 1 1 d . . . . .
H212 H 0.628464 0.208943 0.452246 0.029 Uiso 1 1 calc R U . . .
C6 C 0.81790(18) 0.35954(17) 0.45525(15) 0.0172(4) Uani 1 1 d . . . . .
C8 C 0.98354(18) 0.20973(17) 0.44758(15) 0.0173(4) Uani 1 1 d . . . . .
F4 F 0.4340(2) 0.6668(3) 0.2294(2) 0.1035(11) Uani 1 1 d . . . . .
C213 C 0.5037(2) 0.1467(2) 0.5121(2) 0.0319(6) Uani 1 1 d . . . . .
H213 H 0.523472 0.138760 0.568687 0.038 Uiso 1 1 calc R U . . .
C126 C 0.7039(2) 0.5705(2) 0.14671(16) 0.0242(5) Uani 1 1 d . . . . .
H126 H 0.652615 0.535112 0.176503 0.029 Uiso 1 1 calc R U . . .
C121 C 0.8115(2) 0.52544(18) 0.13703(15) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.59043(19) 0.52704(18) 0.37606(16) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.554440 0.534178 0.326879 0.024 Uiso 1 1 calc R U . . .
C111 C 0.98042(19) 0.3871(2) 0.21065(16) 0.0232(5) Uani 1 1 d . . . . .
C12 C 1.1696(2) 0.2922(2) 0.70549(18) 0.0268(5) Uani 1 1 d . . . . .
H12 H 1.213124 0.295603 0.747908 0.032 Uiso 1 1 calc R U . . .
C124 C 0.7490(3) 0.7204(2) 0.06781(18) 0.0345(6) Uani 1 1 d . . . . .
H124 H 0.728086 0.785232 0.043476 0.041 Uiso 1 1 calc R U . . .
C211 C 0.53913(19) 0.19909(18) 0.35682(17) 0.0213(5) Uani 1 1 d . . . . .
C16 C 1.1025(2) 0.0793(2) 0.35825(17) 0.0262(5) Uani 1 1 d . . . . .
H16 H 1.079372 0.115331 0.307743 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2084(2) -0.0655(2) 0.4252(2) 0.0304(6) Uani 1 1 d . . . . .
H18 H 1.255136 -0.126614 0.420088 0.036 Uiso 1 1 calc R U . . .
C123 C 0.8563(3) 0.6770(2) 0.05934(17) 0.0323(6) Uani 1 1 d . . . . .
H123 H 0.907264 0.713432 0.030735 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1719(2) -0.0119(2) 0.3507(2) 0.0324(6) Uani 1 1 d . . . . .
H17 H 1.194173 -0.037210 0.295416 0.039 Uiso 1 1 calc R U . . .
C19 C 1.1748(2) -0.02758(19) 0.50728(19) 0.0260(5) Uani 1 1 d . . . . .
H19 H 1.200085 -0.063027 0.557253 0.031 Uiso 1 1 calc R U . . .
C136 C 0.8343(2) 0.3770(2) -0.00294(17) 0.0272(5) Uani 1 1 d . . . . .
H136 H 0.810361 0.445982 -0.007124 0.033 Uiso 1 1 calc R U . . .
C13 C 1.0602(2) 0.2990(2) 0.72954(17) 0.0276(5) Uani 1 1 d . . . . .
H13 H 1.030428 0.306496 0.788344 0.033 Uiso 1 1 calc R U . . .
C125 C 0.6724(2) 0.6682(2) 0.11215(18) 0.0315(6) Uani 1 1 d . . . . .
H125 H 0.600440 0.698225 0.118809 0.038 Uiso 1 1 calc R U . . .
C131 C 0.86725(19) 0.3292(2) 0.07590(16) 0.0220(5) Uani 1 1 d . . . . .
C122 C 0.8882(2) 0.5800(2) 0.09311(16) 0.0259(5) Uani 1 1 d . . . . .
H122 H 0.960430 0.550842 0.086753 0.031 Uiso 1 1 calc R U . . .
C214 C 0.4116(2) 0.1174(2) 0.4977(2) 0.0381(7) Uani 1 1 d . . . . .
H214 H 0.369509 0.089025 0.544523 0.046 Uiso 1 1 calc R U . . .
C134 C 0.8738(3) 0.2197(3) -0.0701(2) 0.0375(7) Uani 1 1 d . . . . .
H134 H 0.875676 0.183169 -0.118569 0.045 Uiso 1 1 calc R U . . .
C232 C 0.4681(2) 0.3746(2) 0.20335(19) 0.0300(6) Uani 1 1 d . . . . .
H232 H 0.447605 0.388409 0.262408 0.036 Uiso 1 1 calc R U . . .
C135 C 0.8372(2) 0.3219(2) -0.07519(18) 0.0338(6) Uani 1 1 d . . . . .
H135 H 0.814278 0.354159 -0.127213 0.041 Uiso 1 1 calc R U . . .
C116 C 0.9840(2) 0.4430(2) 0.28159(18) 0.0257(5) Uani 1 1 d . . . . .
H116 H 0.922279 0.485042 0.305346 0.031 Uiso 1 1 calc R U . . .
C221 C 0.7056(2) 0.11912(19) 0.22794(17) 0.0243(5) Uani 1 1 d . . . . .
C133 C 0.9076(3) 0.1716(2) 0.0071(2) 0.0372(7) Uani 1 1 d . . . . .
H133 H 0.933009 0.102834 0.010395 0.045 Uiso 1 1 calc R U . . .
C216 C 0.4443(2) 0.1701(2) 0.3432(2) 0.0314(6) Uani 1 1 d . . . . .
H216 H 0.423808 0.177909 0.286888 0.038 Uiso 1 1 calc R U . . .
C231 C 0.5560(2) 0.29893(19) 0.18056(17) 0.0228(5) Uani 1 1 d . . . . .
C112 C 1.0729(2) 0.3245(3) 0.1766(2) 0.0384(7) Uani 1 1 d . . . . .
H112 H 1.071707 0.286840 0.129523 0.046 Uiso 1 1 calc R U . . .
C226 C 0.8092(2) 0.0839(2) 0.24693(17) 0.0263(5) Uani 1 1 d . . . . .
H226 H 0.841323 0.122007 0.278122 0.032 Uiso 1 1 calc R U . . .
C132 C 0.9037(2) 0.2260(2) 0.07996(18) 0.0294(6) Uani 1 1 d . . . . .
H132 H 0.925747 0.193069 0.132020 0.035 Uiso 1 1 calc R U . . .
C115 C 1.0786(2) 0.4362(2) 0.3169(2) 0.0342(6) Uani 1 1 d . . . . .
H115 H 1.080534 0.474201 0.363544 0.041 Uiso 1 1 calc R U . . .
C236 C 0.5884(2) 0.2823(2) 0.09135(19) 0.0327(6) Uani 1 1 d . . . . .
H236 H 0.648430 0.234284 0.074688 0.039 Uiso 1 1 calc R U . . .
C233 C 0.4114(3) 0.4290(2) 0.1391(2) 0.0382(7) Uani 1 1 d . . . . .
H233 H 0.352455 0.478532 0.154965 0.046 Uiso 1 1 calc R U . . .
C225 C 0.8651(3) -0.0085(2) 0.2193(2) 0.0382(7) Uani 1 1 d . . . . .
H225 H 0.934364 -0.032236 0.232332 0.046 Uiso 1 1 calc R U . . .
C215 C 0.3817(2) 0.1299(2) 0.4138(2) 0.0390(7) Uani 1 1 d . . . . .
H215 H 0.318619 0.111152 0.404750 0.047 Uiso 1 1 calc R U . . .
C234 C 0.4427(3) 0.4097(3) 0.0513(2) 0.0426(8) Uani 1 1 d . . . . .
H234 H 0.403912 0.445556 0.008107 0.051 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3927(3) 1.0457(4) 0.0973(3) 0.258(2) Uani 1 1 d . . . . .
C235 C 0.5307(3) 0.3378(3) 0.0271(2) 0.0446(8) Uani 1 1 d . . . . .
H235 H 0.551923 0.326059 -0.032345 0.054 Uiso 1 1 calc R U . . .
C113 C 1.1677(3) 0.3174(3) 0.2123(3) 0.0518(9) Uani 1 1 d . . . . .
H113 H 1.229528 0.275179 0.188894 0.062 Uiso 1 1 calc R U . . .
C224 C 0.8173(3) -0.0651(2) 0.1725(2) 0.0480(9) Uani 1 1 d . . . . .
H224 H 0.855104 -0.125979 0.152690 0.058 Uiso 1 1 calc R U . . .
C114 C 1.1702(2) 0.3726(3) 0.2821(2) 0.0458(8) Uani 1 1 d . . . . .
H114 H 1.233481 0.367147 0.306022 0.055 Uiso 1 1 calc R U . . .
C222 C 0.6567(3) 0.0601(2) 0.1835(3) 0.0433(8) Uani 1 1 d . . . . .
H222 H 0.586143 0.081993 0.172945 0.052 Uiso 1 1 calc R U . . .
C223 C 0.7130(3) -0.0309(3) 0.1551(3) 0.0547(10) Uani 1 1 d . . . . .
H223 H 0.680836 -0.069261 0.124136 0.066 Uiso 1 1 calc R U . . .
B1 B 0.3367(3) 0.6957(3) 0.2742(3) 0.0466(9) Uani 1 1 d . . . . .
C100 C 0.3002(6) 0.9687(7) 0.0916(5) 0.116(2) Uani 1 1 d . . . . .
H10A H 0.316815 0.936777 0.036002 0.139 Uiso 1 1 calc R U . . .
H10B H 0.303420 0.916770 0.139735 0.139 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0398(19) . ?
Cu1 N1 2.0784(19) . ?
Cu1 P2 2.2133(6) . ?
Cu1 P1 2.2506(6) . ?
P2 C231 1.816(3) . ?
P2 C221 1.824(3) . ?
P2 C211 1.825(3) . ?
P1 C121 1.813(3) . ?
P1 C131 1.828(2) . ?
P1 C111 1.830(3) . ?
Cl1 C100 1.739(8) . ?
N1 C1 1.342(3) . ?
N1 C5 1.350(3) . ?
N2 N3 1.334(3) . ?
N2 C6 1.338(3) . ?
N4 C7 1.322(3) . ?
N4 C6 1.336(3) . ?
F2 B1 1.383(5) . ?
N3 C8 1.331(3) . ?
C9 C14 1.390(3) . ?
C9 C10 1.396(3) . ?
C9 C7 1.478(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.397(3) . ?
C15 C8 1.484(3) . ?
F3 B1 1.346(5) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
F1 B1 1.424(6) . ?
C14 C13 1.389(3) . ?
C14 H14 0.9300 . ?
C3 C4 1.386(3) . ?
C3 C2 1.387(4) . ?
C3 H3 0.9300 . ?
C5 C4 1.389(3) . ?
C5 C6 1.474(3) . ?
C20 C19 1.389(3) . ?
C20 H20 0.9300 . ?
C7 C8 1.430(3) . ?
C4 H4 0.9300 . ?
C2 C1 1.384(3) . ?
C2 H2 0.9300 . ?
C212 C213 1.386(4) . ?
C212 C211 1.393(4) . ?
C212 H212 0.9300 . ?
F4 B1 1.337(5) . ?
C213 C214 1.376(5) . ?
C213 H213 0.9300 . ?
C126 C125 1.390(4) . ?
C126 C121 1.390(4) . ?
C126 H126 0.9300 . ?
C121 C122 1.402(3) . ?
C1 H1 0.9300 . ?
C111 C112 1.383(4) . ?
C111 C116 1.399(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C124 C123 1.381(5) . ?
C124 C125 1.382(4) . ?
C124 H124 0.9300 . ?
C211 C216 1.403(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C18 C19 1.381(4) . ?
C18 C17 1.385(4) . ?
C18 H18 0.9300 . ?
C123 C122 1.379(4) . ?
C123 H123 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C136 C135 1.391(4) . ?
C136 C131 1.397(4) . ?
C136 H136 0.9300 . ?
C13 H13 0.9300 . ?
C125 H125 0.9300 . ?
C131 C132 1.392(4) . ?
C122 H122 0.9300 . ?
C214 C215 1.383(5) . ?
C214 H214 0.9300 . ?
C134 C133 1.380(5) . ?
C134 C135 1.381(5) . ?
C134 H134 0.9300 . ?
C232 C233 1.383(4) . ?
C232 C231 1.398(4) . ?
C232 H232 0.9300 . ?
C135 H135 0.9300 . ?
C116 C115 1.388(4) . ?
C116 H116 0.9300 . ?
C221 C226 1.388(4) . ?
C221 C222 1.396(4) . ?
C133 C132 1.390(4) . ?
C133 H133 0.9300 . ?
C216 C215 1.380(4) . ?
C216 H216 0.9300 . ?
C231 C236 1.393(4) . ?
C112 C113 1.393(4) . ?
C112 H112 0.9300 . ?
C226 C225 1.394(4) . ?
C226 H226 0.9300 . ?
C132 H132 0.9300 . ?
C115 C114 1.386(5) . ?
C115 H115 0.9300 . ?
C236 C235 1.394(4) . ?
C236 H236 0.9300 . ?
C233 C234 1.380(5) . ?
C233 H233 0.9300 . ?
C225 C224 1.387(5) . ?
C225 H225 0.9300 . ?
C215 H215 0.9300 . ?
C234 C235 1.373(5) . ?
C234 H234 0.9300 . ?
Cl2 C100 1.751(8) . ?
C235 H235 0.9300 . ?
C113 C114 1.375(5) . ?
C113 H113 0.9300 . ?
C224 C223 1.387(6) . ?
C224 H224 0.9300 . ?
C114 H114 0.9300 . ?
C222 C223 1.383(4) . ?
C222 H222 0.9300 . ?
C223 H223 0.9300 . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 79.90(8) . . ?
N2 Cu1 P2 118.31(6) . . ?
N1 Cu1 P2 117.92(6) . . ?
N2 Cu1 P1 104.47(6) . . ?
N1 Cu1 P1 113.33(6) . . ?
P2 Cu1 P1 116.82(2) . . ?
C231 P2 C221 106.05(12) . . ?
C231 P2 C211 105.41(12) . . ?
C221 P2 C211 100.60(11) . . ?
C231 P2 Cu1 109.16(8) . . ?
C221 P2 Cu1 115.33(9) . . ?
C211 P2 Cu1 119.10(8) . . ?
C121 P1 C131 102.84(11) . . ?
C121 P1 C111 104.14(12) . . ?
C131 P1 C111 107.44(12) . . ?
C121 P1 Cu1 115.84(8) . . ?
C131 P1 Cu1 117.10(8) . . ?
C111 P1 Cu1 108.45(8) . . ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Cu1 128.99(16) . . ?
C5 N1 Cu1 113.39(15) . . ?
N3 N2 C6 119.49(19) . . ?
N3 N2 Cu1 125.26(15) . . ?
C6 N2 Cu1 114.73(15) . . ?
C7 N4 C6 116.9(2) . . ?
C8 N3 N2 119.19(19) . . ?
C14 C9 C10 120.1(2) . . ?
C14 C9 C7 118.1(2) . . ?
C10 C9 C7 121.7(2) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C8 118.9(2) . . ?
C20 C15 C8 121.9(2) . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C14 C9 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 121.3(2) . . ?
C19 C20 C15 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N4 C7 C8 120.0(2) . . ?
N4 C7 C9 114.9(2) . . ?
C8 C7 C9 125.1(2) . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C1 C2 C3 118.9(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C213 C212 C211 120.6(3) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
N4 C6 N2 124.5(2) . . ?
N4 C6 C5 119.4(2) . . ?
N2 C6 C5 116.0(2) . . ?
N3 C8 C7 119.7(2) . . ?
N3 C8 C15 113.7(2) . . ?
C7 C8 C15 126.6(2) . . ?
C214 C213 C212 119.9(3) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C125 C126 C121 120.4(3) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C126 C121 C122 119.3(2) . . ?
C126 C121 P1 118.98(19) . . ?
C122 C121 P1 121.6(2) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C112 C111 C116 118.8(2) . . ?
C112 C111 P1 125.0(2) . . ?
C116 C111 P1 115.98(19) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C123 C124 C125 120.5(3) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C212 C211 C216 118.9(2) . . ?
C212 C211 P2 117.62(18) . . ?
C216 C211 P2 123.2(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C122 C123 C124 120.3(3) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C135 C136 C131 120.4(3) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C124 C125 C126 119.5(3) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C132 C131 C136 118.6(2) . . ?
C132 C131 P1 119.2(2) . . ?
C136 C131 P1 121.8(2) . . ?
C123 C122 C121 119.9(3) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C213 C214 C215 120.1(3) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C133 C134 C135 120.0(3) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C233 C232 C231 120.7(3) . . ?
C233 C232 H232 119.6 . . ?
C231 C232 H232 119.6 . . ?
C134 C135 C136 120.3(3) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C115 C116 C111 120.7(3) . . ?
C115 C116 H116 119.6 . . ?
C111 C116 H116 119.6 . . ?
C226 C221 C222 119.6(3) . . ?
C226 C221 P2 118.5(2) . . ?
C222 C221 P2 121.8(2) . . ?
C134 C133 C132 120.0(3) . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C215 C216 C211 119.7(3) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.1 . . ?
C236 C231 C232 118.7(2) . . ?
C236 C231 P2 122.4(2) . . ?
C232 C231 P2 118.2(2) . . ?
C111 C112 C113 120.5(3) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C221 C226 C225 120.1(3) . . ?
C221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C133 C132 C131 120.8(3) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C114 C115 C116 119.6(3) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C231 C236 C235 120.0(3) . . ?
C231 C236 H236 120.0 . . ?
C235 C236 H236 120.0 . . ?
C234 C233 C232 119.7(3) . . ?
C234 C233 H233 120.1 . . ?
C232 C233 H233 120.1 . . ?
C224 C225 C226 119.9(3) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C216 C215 C214 120.7(3) . . ?
C216 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
C235 C234 C233 120.5(3) . . ?
C235 C234 H234 119.8 . . ?
C233 C234 H234 119.8 . . ?
C234 C235 C236 120.3(3) . . ?
C234 C235 H235 119.9 . . ?
C236 C235 H235 119.9 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C223 C224 C225 120.0(3) . . ?
C223 C224 H224 120.0 . . ?
C225 C224 H224 120.0 . . ?
C113 C114 C115 120.3(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C223 C222 C221 120.0(3) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C222 C223 C224 120.3(3) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
F4 B1 F3 118.3(4) . . ?
F4 B1 F2 111.9(3) . . ?
F3 B1 F2 109.9(3) . . ?
F4 B1 F1 104.8(4) . . ?
F3 B1 F1 103.7(3) . . ?
F2 B1 F1 107.2(3) . . ?
Cl1 C100 Cl2 108.3(5) . . ?
Cl1 C100 H10A 110.0 . . ?
Cl2 C100 H10A 110.0 . . ?
Cl1 C100 H10B 110.0 . . ?
Cl2 C100 H10B 110.0 . . ?
H10A C100 H10B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C8 -2.3(3) . . . . ?
Cu1 N2 N3 C8 169.10(16) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C7 C9 C10 C11 177.0(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
C7 C9 C14 C13 -178.0(2) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
Cu1 N1 C5 C4 -179.06(19) . . . . ?
C1 N1 C5 C6 -178.1(2) . . . . ?
Cu1 N1 C5 C6 1.9(3) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C8 C15 C20 C19 174.3(2) . . . . ?
C6 N4 C7 C8 -3.5(3) . . . . ?
C6 N4 C7 C9 176.4(2) . . . . ?
C14 C9 C7 N4 46.5(3) . . . . ?
C10 C9 C7 N4 -130.7(2) . . . . ?
C14 C9 C7 C8 -133.6(2) . . . . ?
C10 C9 C7 C8 49.2(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
N1 C5 C4 C3 -1.2(4) . . . . ?
C6 C5 C4 C3 177.8(2) . . . . ?
C4 C3 C2 C1 0.7(4) . . . . ?
C7 N4 C6 N2 -0.6(3) . . . . ?
C7 N4 C6 C5 -177.0(2) . . . . ?
N3 N2 C6 N4 3.7(3) . . . . ?
Cu1 N2 C6 N4 -168.52(18) . . . . ?
N3 N2 C6 C5 -179.85(19) . . . . ?
Cu1 N2 C6 C5 7.9(3) . . . . ?
N1 C5 C6 N4 170.1(2) . . . . ?
C4 C5 C6 N4 -9.0(3) . . . . ?
N1 C5 C6 N2 -6.6(3) . . . . ?
C4 C5 C6 N2 174.4(2) . . . . ?
N2 N3 C8 C7 -1.8(3) . . . . ?
N2 N3 C8 C15 175.67(19) . . . . ?
N4 C7 C8 N3 4.9(3) . . . . ?
C9 C7 C8 N3 -175.0(2) . . . . ?
N4 C7 C8 C15 -172.3(2) . . . . ?
C9 C7 C8 C15 7.8(4) . . . . ?
C16 C15 C8 N3 29.6(3) . . . . ?
C20 C15 C8 N3 -144.4(2) . . . . ?
C16 C15 C8 C7 -153.1(2) . . . . ?
C20 C15 C8 C7 32.9(4) . . . . ?
C211 C212 C213 C214 -1.0(4) . . . . ?
C125 C126 C121 C122 0.9(4) . . . . ?
C125 C126 C121 P1 -176.11(19) . . . . ?
C131 P1 C121 C126 99.3(2) . . . . ?
C111 P1 C121 C126 -148.73(19) . . . . ?
Cu1 P1 C121 C126 -29.7(2) . . . . ?
C131 P1 C121 C122 -77.7(2) . . . . ?
C111 P1 C121 C122 34.3(2) . . . . ?
Cu1 P1 C121 C122 153.32(17) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
Cu1 N1 C1 C2 -179.82(18) . . . . ?
C3 C2 C1 N1 -1.0(4) . . . . ?
C121 P1 C111 C112 -121.1(3) . . . . ?
C131 P1 C111 C112 -12.4(3) . . . . ?
Cu1 P1 C111 C112 115.0(3) . . . . ?
C121 P1 C111 C116 64.6(2) . . . . ?
C131 P1 C111 C116 173.2(2) . . . . ?
Cu1 P1 C111 C116 -59.3(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C213 C212 C211 C216 1.8(4) . . . . ?
C213 C212 C211 P2 -172.57(19) . . . . ?
C231 P2 C211 C212 -154.99(19) . . . . ?
C221 P2 C211 C212 94.9(2) . . . . ?
Cu1 P2 C211 C212 -32.1(2) . . . . ?
C231 P2 C211 C216 30.8(2) . . . . ?
C221 P2 C211 C216 -79.2(2) . . . . ?
Cu1 P2 C211 C216 153.74(19) . . . . ?
C20 C15 C16 C17 0.9(4) . . . . ?
C8 C15 C16 C17 -173.3(2) . . . . ?
C125 C124 C123 C122 1.7(4) . . . . ?
C19 C18 C17 C16 0.2(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C15 C20 C19 C18 -1.2(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C9 C14 C13 C12 1.1(4) . . . . ?
C123 C124 C125 C126 -1.4(4) . . . . ?
C121 C126 C125 C124 0.1(4) . . . . ?
C135 C136 C131 C132 0.6(4) . . . . ?
C135 C136 C131 P1 -171.7(2) . . . . ?
C121 P1 C131 C132 175.7(2) . . . . ?
C111 P1 C131 C132 66.2(2) . . . . ?
Cu1 P1 C131 C132 -56.1(2) . . . . ?
C121 P1 C131 C136 -12.1(2) . . . . ?
C111 P1 C131 C136 -121.6(2) . . . . ?
Cu1 P1 C131 C136 116.2(2) . . . . ?
C124 C123 C122 C121 -0.6(4) . . . . ?
C126 C121 C122 C123 -0.6(4) . . . . ?
P1 C121 C122 C123 176.30(19) . . . . ?
C212 C213 C214 C215 -0.5(4) . . . . ?
C133 C134 C135 C136 0.1(5) . . . . ?
C131 C136 C135 C134 -0.8(4) . . . . ?
C112 C111 C116 C115 0.4(4) . . . . ?
P1 C111 C116 C115 175.1(2) . . . . ?
C231 P2 C221 C226 143.5(2) . . . . ?
C211 P2 C221 C226 -106.9(2) . . . . ?
Cu1 P2 C221 C226 22.6(2) . . . . ?
C231 P2 C221 C222 -39.2(3) . . . . ?
C211 P2 C221 C222 70.3(3) . . . . ?
Cu1 P2 C221 C222 -160.2(2) . . . . ?
C135 C134 C133 C132 0.7(5) . . . . ?
C212 C211 C216 C215 -1.1(4) . . . . ?
P2 C211 C216 C215 173.0(2) . . . . ?
C233 C232 C231 C236 2.8(4) . . . . ?
C233 C232 C231 P2 173.6(2) . . . . ?
C221 P2 C231 C236 -30.8(3) . . . . ?
C211 P2 C231 C236 -136.9(2) . . . . ?
Cu1 P2 C231 C236 94.1(2) . . . . ?
C221 P2 C231 C232 158.8(2) . . . . ?
C211 P2 C231 C232 52.7(2) . . . . ?
Cu1 P2 C231 C232 -76.3(2) . . . . ?
C116 C111 C112 C113 -0.1(5) . . . . ?
P1 C111 C112 C113 -174.3(3) . . . . ?
C222 C221 C226 C225 1.9(4) . . . . ?
P2 C221 C226 C225 179.2(2) . . . . ?
C134 C133 C132 C131 -0.8(4) . . . . ?
C136 C131 C132 C133 0.2(4) . . . . ?
P1 C131 C132 C133 172.7(2) . . . . ?
C111 C116 C115 C114 -0.8(5) . . . . ?
C232 C231 C236 C235 -2.7(4) . . . . ?
P2 C231 C236 C235 -173.0(2) . . . . ?
C231 C232 C233 C234 -1.0(5) . . . . ?
C221 C226 C225 C224 0.3(4) . . . . ?
C211 C216 C215 C214 -0.4(4) . . . . ?
C213 C214 C215 C216 1.3(5) . . . . ?
C232 C233 C234 C235 -1.0(5) . . . . ?
C233 C234 C235 C236 1.1(5) . . . . ?
C231 C236 C235 C234 0.8(5) . . . . ?
C111 C112 C113 C114 0.2(6) . . . . ?
C226 C225 C224 C223 -1.6(5) . . . . ?
C112 C113 C114 C115 -0.5(6) . . . . ?
C116 C115 C114 C113 0.8(6) . . . . ?
C226 C221 C222 C223 -2.9(5) . . . . ?
P2 C221 C222 C223 179.9(3) . . . . ?
C221 C222 C223 C224 1.6(6) . . . . ?
C225 C224 C223 C222 0.7(6) . . . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.090

