# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_POPDiCN_III_B_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2287809'
loop_
_audit_author_name
_audit_author_address
'Natalia Calvo'
;Universidad Nacional de Rosario e Instituto de Quimica Rosario
Argentina
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-21 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         'C48 H34 Cu N4 O P2, F6 P,C4 H10 O'
_chemical_formula_sum            'C52 H44 Cu F6 N4 O2 P3'
_chemical_formula_weight         1027.36

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.2471(8)
_cell_length_b                   12.9760(5)
_cell_length_c                   18.7049(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.1830(10)
_cell_angle_gamma                90
_cell_volume                     4910.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    387
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.76

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.705
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.95
_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                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147602
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10046
_reflns_number_gt                7570
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0692P)²+6.0068P] 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         10046
_refine_ls_number_parameters     613
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.187
_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
Cu01 Cu 0.26781(2) 0.52102(3) 0.21038(2) 0.03108(14) Uani 1 1 d . . . . .
P1 P 0.15737(4) 0.53033(7) 0.21742(5) 0.0321(2) Uani 1 1 d . . . . .
P2 P 0.30333(5) 0.65016(7) 0.13920(5) 0.0311(2) Uani 1 1 d . . . . .
P3 P 0.29146(7) 0.17748(10) 0.42664(7) 0.0556(3) Uani 1 1 d . . . . .
F1 F 0.2393(2) 0.1733(4) 0.4871(2) 0.1151(14) Uani 1 1 d . . . . .
F2 F 0.3461(2) 0.1800(3) 0.3692(2) 0.1047(13) Uani 1 1 d . . . . .
F3 F 0.3284(2) 0.0840(3) 0.4660(3) 0.1161(15) Uani 1 1 d . . . . .
F4 F 0.3363(2) 0.2518(3) 0.47410(19) 0.1075(13) Uani 1 1 d . . . . .
F5 F 0.2583(2) 0.2703(4) 0.3888(3) 0.1344(18) Uani 1 1 d . . . . .
F6 F 0.2509(2) 0.0963(4) 0.3814(2) 0.1259(16) Uani 1 1 d . . . . .
O1 O 0.22047(13) 0.7270(2) 0.25902(15) 0.0404(6) Uani 1 1 d . . . . .
O2 O 0.1615(4) 1.1016(5) 0.1837(5) 0.168(3) Uani 1 1 d D . . . .
N1 N 0.31418(15) 0.5202(2) 0.31220(16) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.33123(15) 0.3968(2) 0.20171(16) 0.0328(7) Uani 1 1 d . . . . .
N3 N 0.4393(3) 0.4783(5) 0.5665(2) 0.0942(18) Uani 1 1 d . . . . .
N4 N 0.5434(3) 0.1552(5) 0.1820(3) 0.115(2) Uani 1 1 d . . . . .
C1 C 0.3417(2) 0.3434(3) 0.1421(2) 0.0442(10) Uani 1 1 d . . . . .
H1 H 0.311445 0.350344 0.103739 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3949(2) 0.2785(4) 0.1345(2) 0.0517(11) Uani 1 1 d . . . . .
H2 H 0.400560 0.242743 0.092062 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4393(2) 0.2685(3) 0.1916(2) 0.0495(11) Uani 1 1 d . . . . .
C4 C 0.4292(2) 0.3208(3) 0.2544(2) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.458300 0.313174 0.293678 0.050 Uiso 1 1 calc R U . . .
C5 C 0.37443(18) 0.3851(3) 0.25764(19) 0.0306(8) Uani 1 1 d . . . . .
C6 C 0.4974(3) 0.2041(5) 0.1862(3) 0.0734(17) Uani 1 1 d . . . . .
C7 C 0.36151(17) 0.4481(3) 0.32166(18) 0.0294(7) Uani 1 1 d . . . . .
C8 C 0.3952(2) 0.4343(3) 0.3868(2) 0.0384(9) Uani 1 1 d . . . . .
H8 H 0.427316 0.383414 0.392394 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3802(2) 0.4969(3) 0.4429(2) 0.0414(9) Uani 1 1 d . . . . .
C10 C 0.3317(2) 0.5708(3) 0.4336(2) 0.0468(10) Uani 1 1 d . . . . .
H10 H 0.320909 0.613866 0.471164 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2996(2) 0.5798(3) 0.3675(2) 0.0412(9) Uani 1 1 d . . . . .
H11 H 0.266534 0.629122 0.361266 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4134(3) 0.4849(4) 0.5122(3) 0.0625(13) Uani 1 1 d . . . . .
C13 C 0.38240(19) 0.6358(3) 0.0965(2) 0.0387(9) Uani 1 1 d . . . . .
C14 C 0.4349(2) 0.5976(4) 0.1377(3) 0.0568(12) Uani 1 1 d . . . . .
H14 H 0.428687 0.576121 0.184353 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4975(2) 0.5913(5) 0.1088(4) 0.0839(19) Uani 1 1 d . . . . .
H15 H 0.533096 0.566428 0.136612 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5066(3) 0.6211(6) 0.0405(4) 0.098(2) Uani 1 1 d . . . . .
H16 H 0.548513 0.617330 0.021961 0.118 Uiso 1 1 calc R U . . .
C17 C 0.4553(3) 0.6563(6) -0.0011(4) 0.095(2) Uani 1 1 d . . . . .
H17 H 0.461664 0.674963 -0.048352 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3924(2) 0.6646(4) 0.0275(3) 0.0651(14) Uani 1 1 d . . . . .
H18 H 0.357204 0.689781 -0.000796 0.078 Uiso 1 1 calc R U . . .
C19 C 0.24791(18) 0.6852(3) 0.06440(19) 0.0329(8) Uani 1 1 d . . . . .
C20 C 0.2248(2) 0.7842(3) 0.0514(2) 0.0428(9) Uani 1 1 d . . . . .
H20 H 0.237203 0.837421 0.082391 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1836(2) 0.8041(4) -0.0069(3) 0.0606(13) Uani 1 1 d . . . . .
H21 H 0.168467 0.870944 -0.014977 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1643(2) 0.7272(4) -0.0533(3) 0.0634(14) Uani 1 1 d . . . . .
H22 H 0.136539 0.741625 -0.092759 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1865(2) 0.6288(4) -0.0410(2) 0.0580(12) Uani 1 1 d . . . . .
H23 H 0.173371 0.576158 -0.072235 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2282(2) 0.6068(3) 0.0175(2) 0.0452(10) Uani 1 1 d . . . . .
H24 H 0.242955 0.539784 0.025422 0.054 Uiso 1 1 calc R U . . .
C25 C 0.31595(19) 0.7688(3) 0.1909(2) 0.0363(8) Uani 1 1 d . . . . .
C26 C 0.3692(2) 0.8352(3) 0.1807(2) 0.0487(10) Uani 1 1 d . . . . .
H26 H 0.396825 0.823562 0.142844 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3814(3) 0.9175(4) 0.2258(3) 0.0691(15) Uani 1 1 d . . . . .
H27 H 0.417178 0.960780 0.218473 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3410(3) 0.9358(4) 0.2816(3) 0.0772(17) Uani 1 1 d . . . . .
H28 H 0.349810 0.990922 0.312287 0.093 Uiso 1 1 calc R U . . .
C29 C 0.2876(3) 0.8732(4) 0.2925(3) 0.0645(14) Uani 1 1 d . . . . .
H29 H 0.260097 0.885846 0.330246 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2751(2) 0.7916(3) 0.2469(2) 0.0413(9) Uani 1 1 d . . . . .
C31 C 0.16311(19) 0.7453(3) 0.2172(2) 0.0382(9) Uani 1 1 d . . . . .
C32 C 0.1417(2) 0.8448(3) 0.2020(3) 0.0529(12) Uani 1 1 d . . . . .
H32 H 0.165877 0.901264 0.218989 0.064 Uiso 1 1 calc R U . . .
C33 C 0.0842(2) 0.8589(4) 0.1612(3) 0.0654(15) Uani 1 1 d . . . . .
H33 H 0.069455 0.925298 0.150799 0.078 Uiso 1 1 calc R U . . .
C34 C 0.0488(3) 0.7765(4) 0.1362(3) 0.0706(16) Uani 1 1 d . . . . .
H34 H 0.010414 0.787025 0.108336 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0697(2) 0.6766(4) 0.1521(3) 0.0547(12) Uani 1 1 d . . . . .
H35 H 0.045144 0.620799 0.134622 0.066 Uiso 1 1 calc R U . . .
C36 C 0.12688(18) 0.6595(3) 0.1939(2) 0.0377(9) Uani 1 1 d . . . . .
C37 C 0.10298(19) 0.4473(3) 0.1624(2) 0.0395(9) Uani 1 1 d . . . . .
C38 C 0.0415(2) 0.4153(4) 0.1833(3) 0.0569(12) Uani 1 1 d . . . . .
H38 H 0.027648 0.431935 0.228733 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0007(3) 0.3593(5) 0.1376(3) 0.0799(18) Uani 1 1 d . . . . .
H39 H -0.040844 0.339443 0.151992 0.096 Uiso 1 1 calc R U . . .
C40 C 0.0207(3) 0.3325(5) 0.0714(3) 0.0844(19) Uani 1 1 d . . . . .
H40 H -0.007569 0.295845 0.040386 0.101 Uiso 1 1 calc R U . . .
C41 C 0.0821(3) 0.3595(5) 0.0509(3) 0.0866(19) Uani 1 1 d . . . . .
H41 H 0.096246 0.339825 0.006134 0.104 Uiso 1 1 calc R U . . .
C42 C 0.1235(3) 0.4158(4) 0.0962(3) 0.0631(13) Uani 1 1 d . . . . .
H42 H 0.165633 0.432886 0.082020 0.076 Uiso 1 1 calc R U . . .
C43 C 0.12615(18) 0.5117(3) 0.3068(2) 0.0360(8) Uani 1 1 d . . . . .
C44 C 0.0750(2) 0.5696(3) 0.3340(2) 0.0476(10) Uani 1 1 d . . . . .
H44 H 0.056345 0.623222 0.307119 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0521(3) 0.5479(4) 0.4003(3) 0.0625(14) Uani 1 1 d . . . . .
H45 H 0.018368 0.587686 0.418440 0.075 Uiso 1 1 calc R U . . .
C46 C 0.0780(3) 0.4685(5) 0.4401(3) 0.0668(15) Uani 1 1 d . . . . .
H46 H 0.061318 0.453621 0.484549 0.080 Uiso 1 1 calc R U . . .
C47 C 0.1291(3) 0.4103(4) 0.4145(3) 0.0581(12) Uani 1 1 d . . . . .
H47 H 0.147178 0.356545 0.441739 0.070 Uiso 1 1 calc R U . . .
C48 C 0.1530(2) 0.4328(3) 0.3477(2) 0.0472(10) Uani 1 1 d . . . . .
H48 H 0.187652 0.394171 0.330419 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2424(6) 1.0722(8) 0.1002(7) 0.184(5) Uani 1 1 d D . . . .
H49A H 0.274217 1.108492 0.072971 0.220 Uiso 1 1 calc R U . . .
H49B H 0.264715 1.022756 0.130727 0.220 Uiso 1 1 calc R U . . .
H49C H 0.211651 1.037287 0.068305 0.220 Uiso 1 1 calc R U . . .
C50 C 0.2083(7) 1.1425(8) 0.1422(8) 0.198(6) Uani 1 1 d D . . . .
H50A H 0.240242 1.178620 0.172888 0.238 Uiso 1 1 calc R U . . .
H50B H 0.187315 1.193115 0.110628 0.238 Uiso 1 1 calc R U . . .
C51 C 0.1452(7) 1.1676(7) 0.2359(6) 0.164(5) Uani 1 1 d D . . . .
H51A H 0.124087 1.228085 0.214825 0.196 Uiso 1 1 calc R U . . .
H51B H 0.184905 1.189761 0.262272 0.196 Uiso 1 1 calc R U . . .
C52 C 0.1010(4) 1.1184(9) 0.2839(7) 0.179(6) Uani 1 1 d D . . . .
H01F H 0.089729 1.166036 0.320831 0.215 Uiso 1 1 calc R U . . .
H01G H 0.061538 1.097384 0.257811 0.215 Uiso 1 1 calc R U . . .
H01H H 0.122229 1.059141 0.305157 0.215 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
Cu01 N2 2.071(3) . ?
Cu01 N1 2.091(3) . ?
Cu01 P1 2.2482(10) . ?
Cu01 P2 2.2740(10) . ?
P1 C43 1.827(4) . ?
P1 C37 1.830(4) . ?
P1 C36 1.834(4) . ?
P2 C19 1.817(4) . ?
P2 C13 1.825(4) . ?
P2 C25 1.831(4) . ?
P3 F5 1.538(4) . ?
P3 F6 1.564(4) . ?
P3 F2 1.572(4) . ?
P3 F4 1.575(4) . ?
P3 F1 1.577(4) . ?
P3 F3 1.592(4) . ?
O1 C31 1.396(5) . ?
O1 C30 1.413(5) . ?
O2 C51 1.349(8) . ?
O2 C50 1.356(8) . ?
N1 C11 1.334(5) . ?
N1 C7 1.346(5) . ?
N2 C1 1.336(5) . ?
N2 C5 1.346(5) . ?
N3 C12 1.129(6) . ?
N4 C6 1.132(6) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 C6 1.449(6) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.481(5) . ?
C7 C8 1.385(5) . ?
C8 C9 1.371(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C12 1.446(6) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C18 1.367(6) . ?
C13 C14 1.380(6) . ?
C14 C15 1.400(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 C24 1.391(6) . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.391(6) . ?
C25 C26 1.399(6) . ?
C26 C27 1.379(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9300 . ?
C31 C32 1.388(6) . ?
C31 C36 1.394(6) . ?
C32 C33 1.380(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9300 . ?
C37 C38 1.382(6) . ?
C37 C42 1.383(6) . ?
C38 C39 1.374(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.361(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.377(6) . ?
C43 C44 1.392(6) . ?
C44 C45 1.370(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.401(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.442(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H01F 0.9600 . ?
C52 H01G 0.9600 . ?
C52 H01H 0.9600 . ?

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 Cu01 N1 78.99(12) . . ?
N2 Cu01 P1 131.88(9) . . ?
N1 Cu01 P1 111.10(9) . . ?
N2 Cu01 P2 108.46(9) . . ?
N1 Cu01 P2 113.35(9) . . ?
P1 Cu01 P2 109.39(4) . . ?
C43 P1 C37 102.43(18) . . ?
C43 P1 C36 102.48(18) . . ?
C37 P1 C36 102.32(18) . . ?
C43 P1 Cu01 115.22(13) . . ?
C37 P1 Cu01 120.94(14) . . ?
C36 P1 Cu01 111.19(13) . . ?
C19 P2 C13 102.41(18) . . ?
C19 P2 C25 105.42(18) . . ?
C13 P2 C25 102.09(18) . . ?
C19 P2 Cu01 115.80(12) . . ?
C13 P2 Cu01 118.89(13) . . ?
C25 P2 Cu01 110.59(13) . . ?
F5 P3 F6 93.8(3) . . ?
F5 P3 F2 88.6(3) . . ?
F6 P3 F2 90.8(2) . . ?
F5 P3 F4 90.7(3) . . ?
F6 P3 F4 175.3(3) . . ?
F2 P3 F4 88.1(2) . . ?
F5 P3 F1 93.7(3) . . ?
F6 P3 F1 90.7(3) . . ?
F2 P3 F1 177.2(3) . . ?
F4 P3 F1 90.3(2) . . ?
F5 P3 F3 177.7(3) . . ?
F6 P3 F3 88.0(3) . . ?
F2 P3 F3 90.0(2) . . ?
F4 P3 F3 87.4(2) . . ?
F1 P3 F3 87.6(2) . . ?
C31 O1 C30 116.6(3) . . ?
C51 O2 C50 111.2(9) . . ?
C11 N1 C7 118.6(3) . . ?
C11 N1 Cu01 126.7(3) . . ?
C7 N1 Cu01 114.6(2) . . ?
C1 N2 C5 118.1(3) . . ?
C1 N2 Cu01 126.0(3) . . ?
C5 N2 Cu01 114.4(2) . . ?
N2 C1 C2 123.5(4) . . ?
N2 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 C6 120.6(4) . . ?
C4 C3 C6 119.3(4) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.9(3) . . ?
N2 C5 C7 115.9(3) . . ?
C4 C5 C7 122.1(3) . . ?
N4 C6 C3 178.9(8) . . ?
N1 C7 C8 122.0(3) . . ?
N1 C7 C5 115.1(3) . . ?
C8 C7 C5 123.0(3) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 C12 120.9(4) . . ?
C10 C9 C12 119.6(4) . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N1 C11 C10 122.3(4) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N3 C12 C9 178.1(6) . . ?
C18 C13 C14 119.1(4) . . ?
C18 C13 P2 123.3(3) . . ?
C14 C13 P2 117.6(3) . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.5(5) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 P2 124.1(3) . . ?
C24 C19 P2 117.2(3) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 117.2(4) . . ?
C30 C25 P2 120.1(3) . . ?
C26 C25 P2 122.6(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.9(4) . . ?
C29 C30 O1 118.9(4) . . ?
C25 C30 O1 119.1(3) . . ?
C32 C31 C36 121.5(4) . . ?
C32 C31 O1 121.3(4) . . ?
C36 C31 O1 117.1(3) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 117.8(4) . . ?
C35 C36 P1 123.1(3) . . ?
C31 C36 P1 119.1(3) . . ?
C38 C37 C42 118.0(4) . . ?
C38 C37 P1 123.1(3) . . ?
C42 C37 P1 118.9(3) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C48 C43 C44 118.9(4) . . ?
C48 C43 P1 117.6(3) . . ?
C44 C43 P1 123.4(3) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.2(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C43 C48 C47 120.8(4) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 C49 115.9(10) . . ?
O2 C50 H50A 108.3 . . ?
C49 C50 H50A 108.3 . . ?
O2 C50 H50B 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
O2 C51 C52 110.1(9) . . ?
O2 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O2 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H01F 109.5 . . ?
C51 C52 H01G 109.5 . . ?
H01F C52 H01G 109.5 . . ?
C51 C52 H01H 109.5 . . ?
H01F C52 H01H 109.5 . . ?
H01G C52 H01H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 -1.2(6) . . . . ?
Cu01 N2 C1 C2 163.9(4) . . . . ?
N2 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C1 C2 C3 C6 -178.0(5) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C6 C3 C4 C5 177.7(5) . . . . ?
C1 N2 C5 C4 0.8(6) . . . . ?
Cu01 N2 C5 C4 -165.9(3) . . . . ?
C1 N2 C5 C7 178.5(3) . . . . ?
Cu01 N2 C5 C7 11.7(4) . . . . ?
C3 C4 C5 N2 0.5(6) . . . . ?
C3 C4 C5 C7 -177.0(4) . . . . ?
C11 N1 C7 C8 0.0(5) . . . . ?
Cu01 N1 C7 C8 -177.3(3) . . . . ?
C11 N1 C7 C5 179.8(3) . . . . ?
Cu01 N1 C7 C5 2.5(4) . . . . ?
N2 C5 C7 N1 -9.5(5) . . . . ?
C4 C5 C7 N1 168.2(4) . . . . ?
N2 C5 C7 C8 170.3(3) . . . . ?
C4 C5 C7 C8 -12.1(6) . . . . ?
N1 C7 C8 C9 -0.8(6) . . . . ?
C5 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C12 179.3(4) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C12 C9 C10 C11 -178.6(4) . . . . ?
C7 N1 C11 C10 0.7(6) . . . . ?
Cu01 N1 C11 C10 177.7(3) . . . . ?
C9 C10 C11 N1 -0.7(7) . . . . ?
C19 P2 C13 C18 9.7(5) . . . . ?
C25 P2 C13 C18 -99.3(4) . . . . ?
Cu01 P2 C13 C18 138.8(4) . . . . ?
C19 P2 C13 C14 -172.8(4) . . . . ?
C25 P2 C13 C14 78.2(4) . . . . ?
Cu01 P2 C13 C14 -43.8(4) . . . . ?
C18 C13 C14 C15 1.6(8) . . . . ?
P2 C13 C14 C15 -176.0(4) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C14 C15 C16 C17 -0.7(12) . . . . ?
C15 C16 C17 C18 1.7(12) . . . . ?
C14 C13 C18 C17 -0.6(8) . . . . ?
P2 C13 C18 C17 176.8(5) . . . . ?
C16 C17 C18 C13 -1.0(11) . . . . ?
C13 P2 C19 C20 -103.9(4) . . . . ?
C25 P2 C19 C20 2.6(4) . . . . ?
Cu01 P2 C19 C20 125.2(3) . . . . ?
C13 P2 C19 C24 75.8(3) . . . . ?
C25 P2 C19 C24 -177.7(3) . . . . ?
Cu01 P2 C19 C24 -55.1(3) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
P2 C19 C20 C21 179.3(3) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C19 0.0(7) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
P2 C19 C24 C23 -179.4(3) . . . . ?
C19 P2 C25 C30 91.8(4) . . . . ?
C13 P2 C25 C30 -161.5(3) . . . . ?
Cu01 P2 C25 C30 -34.1(4) . . . . ?
C19 P2 C25 C26 -93.9(4) . . . . ?
C13 P2 C25 C26 12.8(4) . . . . ?
Cu01 P2 C25 C26 140.3(3) . . . . ?
C30 C25 C26 C27 1.9(7) . . . . ?
P2 C25 C26 C27 -172.6(4) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C28 C29 C30 C25 1.6(8) . . . . ?
C28 C29 C30 O1 179.2(5) . . . . ?
C26 C25 C30 C29 -2.6(7) . . . . ?
P2 C25 C30 C29 172.1(4) . . . . ?
C26 C25 C30 O1 179.7(4) . . . . ?
P2 C25 C30 O1 -5.6(5) . . . . ?
C31 O1 C30 C29 99.5(5) . . . . ?
C31 O1 C30 C25 -82.8(4) . . . . ?
C30 O1 C31 C32 -40.8(5) . . . . ?
C30 O1 C31 C36 141.8(4) . . . . ?
C36 C31 C32 C33 -1.7(7) . . . . ?
O1 C31 C32 C33 -179.1(4) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C31 -1.8(7) . . . . ?
C34 C35 C36 P1 179.7(4) . . . . ?
C32 C31 C36 C35 2.6(6) . . . . ?
O1 C31 C36 C35 -179.9(4) . . . . ?
C32 C31 C36 P1 -178.9(3) . . . . ?
O1 C31 C36 P1 -1.4(5) . . . . ?
C43 P1 C36 C35 -97.6(4) . . . . ?
C37 P1 C36 C35 8.3(4) . . . . ?
Cu01 P1 C36 C35 138.8(3) . . . . ?
C43 P1 C36 C31 84.0(3) . . . . ?
C37 P1 C36 C31 -170.1(3) . . . . ?
Cu01 P1 C36 C31 -39.6(4) . . . . ?
C43 P1 C37 C38 21.1(4) . . . . ?
C36 P1 C37 C38 -84.9(4) . . . . ?
Cu01 P1 C37 C38 150.9(3) . . . . ?
C43 P1 C37 C42 -160.0(4) . . . . ?
C36 P1 C37 C42 94.1(4) . . . . ?
Cu01 P1 C37 C42 -30.1(4) . . . . ?
C42 C37 C38 C39 -3.8(8) . . . . ?
P1 C37 C38 C39 175.2(4) . . . . ?
C37 C38 C39 C40 1.3(10) . . . . ?
C38 C39 C40 C41 1.4(11) . . . . ?
C39 C40 C41 C42 -1.5(11) . . . . ?
C40 C41 C42 C37 -1.1(10) . . . . ?
C38 C37 C42 C41 3.8(8) . . . . ?
P1 C37 C42 C41 -175.3(5) . . . . ?
C37 P1 C43 C48 89.4(3) . . . . ?
C36 P1 C43 C48 -164.7(3) . . . . ?
Cu01 P1 C43 C48 -43.8(3) . . . . ?
C37 P1 C43 C44 -87.5(4) . . . . ?
C36 P1 C43 C44 18.3(4) . . . . ?
Cu01 P1 C43 C44 139.2(3) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
P1 C43 C44 C45 176.8(3) . . . . ?
C43 C44 C45 C46 -1.1(7) . . . . ?
C44 C45 C46 C47 1.5(8) . . . . ?
C45 C46 C47 C48 -0.7(8) . . . . ?
C44 C43 C48 C47 0.9(6) . . . . ?
P1 C43 C48 C47 -176.2(4) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
C51 O2 C50 C49 162.3(13) . . . . ?
C50 O2 C51 C52 -173.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 F1 0.93 2.60 3.506(6) 165.9 4_565 yes
C2 H2 F4 0.93 2.52 3.207(6) 131.0 4_565 yes
C11 H11 O1 0.93 2.45 3.175(5) 134.8 . yes
C24 H24 F3 0.93 2.64 3.366(6) 135.6 4_565 yes
C48 H48 F5 0.93 2.39 3.075(6) 130.5 . yes

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_POPMebpyCN_II_C_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2287810'
loop_
_audit_author_name
_audit_author_address
'Natalia Calvo'
;Universidad Nacional de Rosario e Instituto de Quimica Rosario
Argentina
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-11-21 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         'C48 H37 Cu N3 O P2, F6 P, C4 H10 O'
_chemical_formula_sum            'C52 H47 Cu F6 N3 O2 P3'
_chemical_formula_weight         1016.37

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

_space_group_crystal_system      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                   10.9709(4)
_cell_length_b                   12.4043(5)
_cell_length_c                   19.8431(8)
_cell_angle_alpha                106.020(2)
_cell_angle_beta                 96.377(2)
_cell_angle_gamma                105.536(2)
_cell_volume                     2450.27(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.19

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97
_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                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126281
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10041
_reflns_number_gt                7201
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0792P)²+8.2584P] 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         10041
_refine_ls_number_parameters     605
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT260_POPMebpyCN_II_C_0m_a 
;
PROBLEM: Large Average Ueq of Residue Including O2 0.359 Check 
RESPONSE: The O2 atom is part of a solvent molecule (ether). 
The ether is weakly attached to the rest of the structure, 
quite isolated, located in a structural void. Then the large 
average Ueq value observed for O2 is the consequence of refining 
this disordered atom (and molecule) at room temperature.


;
# end Validation Reply Form

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
Cu01 Cu 0.65993(6) 0.41972(6) 0.75080(4) 0.0365(2) Uani 1 1 d . . . . .
P1 P 0.56914(13) 0.44342(12) 0.64925(8) 0.0330(3) Uani 1 1 d . . . . .
F1 F 1.0891(14) -0.1207(14) 0.6447(6) 0.302(9) Uani 1 1 d . . . . .
F2 F 1.0596(13) -0.1094(14) 0.7496(8) 0.278(7) Uani 1 1 d . . . . .
P2 P 0.80744(13) 0.32480(12) 0.73818(8) 0.0347(3) Uani 1 1 d . . . . .
F3 F 1.2290(15) 0.0206(11) 0.7935(7) 0.268(7) Uani 1 1 d . . . . .
P3 P 1.1608(4) -0.0461(3) 0.7158(2) 0.1198(11) Uani 1 1 d . . . . .
F4 F 1.2712(15) 0.0228(12) 0.6905(11) 0.297(8) Uani 1 1 d . . . . .
F5 F 1.0990(18) 0.0475(13) 0.7160(8) 0.295(8) Uani 1 1 d . . . . .
F6 F 1.2313(10) -0.1384(7) 0.7105(6) 0.190(4) Uani 1 1 d . . . . .
O1 O 0.8407(3) 0.4997(3) 0.6575(2) 0.0381(9) Uani 1 1 d . . . . .
O2 O 0.397(3) 0.826(3) 0.9786(11) 0.361(15) Uani 1 1 d D . . . .
N1 N 0.5334(5) 0.4089(4) 0.8202(3) 0.0420(11) Uani 1 1 d . . . . .
N2 N 0.7308(4) 0.5914(4) 0.8230(2) 0.0397(11) Uani 1 1 d . . . . .
N3 N 0.8560(10) 1.0156(8) 1.0176(5) 0.118(3) Uani 1 1 d . . . . .
C1 C 0.4325(6) 0.3178(6) 0.8154(4) 0.0532(16) Uani 1 1 d . . . . .
H1 H 0.423889 0.245245 0.782345 0.064 Uiso 1 1 calc R U . . .
C2 C 0.3391(6) 0.3241(6) 0.8566(4) 0.0563(17) Uani 1 1 d . . . . .
H2 H 0.269036 0.257833 0.850135 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3513(6) 0.4287(6) 0.9066(3) 0.0503(15) Uani 1 1 d . . . . .
C4 C 0.4575(6) 0.5249(6) 0.9132(3) 0.0482(15) Uani 1 1 d . . . . .
H4 H 0.469117 0.597438 0.947227 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5461(5) 0.5131(5) 0.8692(3) 0.0385(12) Uani 1 1 d . . . . .
C6 C 0.2527(7) 0.4442(8) 0.9528(5) 0.078(2) Uani 1 1 d . . . . .
H01G H 0.194181 0.477186 0.932175 0.093 Uiso 1 1 calc R U . . .
H01I H 0.295879 0.496478 0.999968 0.093 Uiso 1 1 calc R U . . .
H6 H 0.205347 0.368953 0.955729 0.093 Uiso 1 1 calc R U . . .
C7 C 0.6590(5) 0.6141(5) 0.8726(3) 0.0386(12) Uani 1 1 d . . . . .
C8 C 0.6881(6) 0.7247(5) 0.9221(3) 0.0504(15) Uani 1 1 d . . . . .
H8 H 0.637220 0.739063 0.955926 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7939(6) 0.8138(6) 0.9208(4) 0.0538(16) Uani 1 1 d . . . . .
C10 C 0.8662(6) 0.7913(6) 0.8689(4) 0.0569(17) Uani 1 1 d . . . . .
H10 H 0.936987 0.850514 0.866681 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8316(6) 0.6810(6) 0.8214(4) 0.0510(15) Uani 1 1 d . . . . .
H11 H 0.879537 0.666208 0.786009 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8265(8) 0.9274(7) 0.9737(5) 0.074(2) Uani 1 1 d . . . . .
C13 C 0.3973(5) 0.3746(5) 0.6101(3) 0.0354(12) Uani 1 1 d . . . . .
C14 C 0.3328(6) 0.2703(5) 0.6215(3) 0.0447(14) Uani 1 1 d . . . . .
H14 H 0.376587 0.239415 0.650344 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2040(6) 0.2122(6) 0.5903(4) 0.0554(17) Uani 1 1 d . . . . .
H15 H 0.161245 0.142969 0.598645 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1395(6) 0.2568(7) 0.5470(4) 0.0587(18) Uani 1 1 d . . . . .
H16 H 0.053399 0.216738 0.525242 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2010(6) 0.3595(7) 0.5358(4) 0.0553(17) Uani 1 1 d . . . . .
H17 H 0.156218 0.389723 0.506861 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3300(5) 0.4195(6) 0.5673(3) 0.0464(14) Uani 1 1 d . . . . .
H18 H 0.371180 0.489776 0.559624 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5954(5) 0.6013(5) 0.6658(3) 0.0365(12) Uani 1 1 d . . . . .
C20 C 0.5358(6) 0.6562(5) 0.7161(3) 0.0473(14) Uani 1 1 d . . . . .
H20 H 0.478928 0.611207 0.736789 0.057 Uiso 1 1 calc R U . . .
C21 C 0.5589(7) 0.7768(6) 0.7364(4) 0.0633(19) Uani 1 1 d . . . . .
H21 H 0.515431 0.812438 0.769011 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6480(8) 0.8443(6) 0.7076(5) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.666017 0.925881 0.721565 0.088 Uiso 1 1 calc R U . . .
C23 C 0.7086(7) 0.7906(6) 0.6589(5) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.768551 0.836143 0.639990 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6827(6) 0.6698(6) 0.6369(4) 0.0496(15) Uani 1 1 d . . . . .
H24 H 0.723816 0.634354 0.602820 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6459(5) 0.3969(4) 0.5744(3) 0.0336(11) Uani 1 1 d . . . . .
C26 C 0.7802(5) 0.4242(5) 0.5890(3) 0.0364(12) Uani 1 1 d . . . . .
C27 C 0.8472(6) 0.3808(6) 0.5386(3) 0.0467(14) Uani 1 1 d . . . . .
H27 H 0.936444 0.399047 0.550009 0.056 Uiso 1 1 calc R U . . .
C28 C 0.7792(7) 0.3097(6) 0.4710(4) 0.0550(17) Uani 1 1 d . . . . .
H28 H 0.822793 0.280406 0.436244 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6470(7) 0.2822(6) 0.4550(3) 0.0533(16) Uani 1 1 d . . . . .
H29 H 0.601632 0.233752 0.409526 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5809(6) 0.3258(5) 0.5059(3) 0.0452(14) Uani 1 1 d . . . . .
H30 H 0.491623 0.307168 0.494024 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9591(5) 0.4923(5) 0.6869(3) 0.0373(12) Uani 1 1 d . . . . .
C32 C 0.9608(5) 0.4130(5) 0.7243(3) 0.0366(12) Uani 1 1 d . . . . .
C33 C 1.0807(6) 0.4100(6) 0.7522(4) 0.0499(15) Uani 1 1 d . . . . .
H33 H 1.085968 0.357277 0.777027 0.060 Uiso 1 1 calc R U . . .
C34 C 1.1924(6) 0.4837(7) 0.7437(4) 0.0593(18) Uani 1 1 d . . . . .
H34 H 1.271865 0.478647 0.761815 0.071 Uiso 1 1 calc R U . . .
C35 C 1.1881(6) 0.5644(6) 0.7091(4) 0.0613(19) Uani 1 1 d . . . . .
H35 H 1.264117 0.615497 0.704922 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0704(6) 0.5693(6) 0.6804(4) 0.0501(15) Uani 1 1 d . . . . .
H36 H 1.066051 0.624023 0.657037 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7562(6) 0.1903(5) 0.6621(3) 0.0396(13) Uani 1 1 d . . . . .
C38 C 0.6288(6) 0.1232(6) 0.6458(4) 0.0585(17) Uani 1 1 d . . . . .
H38 H 0.572092 0.147614 0.673487 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5835(9) 0.0189(7) 0.5884(5) 0.082(3) Uani 1 1 d . . . . .
H39 H 0.497102 -0.026796 0.577688 0.098 Uiso 1 1 calc R U . . .
C40 C 0.6676(11) -0.0152(7) 0.5482(5) 0.087(3) Uani 1 1 d . . . . .
H40 H 0.637142 -0.083672 0.508929 0.104 Uiso 1 1 calc R U . . .
C41 C 0.7943(11) 0.0477(7) 0.5639(5) 0.098(3) Uani 1 1 d . . . . .
H41 H 0.850558 0.021626 0.536623 0.118 Uiso 1 1 calc R U . . .
C42 C 0.8394(8) 0.1517(6) 0.6212(4) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.926382 0.195717 0.632047 0.087 Uiso 1 1 calc R U . . .
C43 C 0.8611(5) 0.2791(5) 0.8134(3) 0.0442(14) Uani 1 1 d . . . . .
C44 C 0.8636(7) 0.3499(7) 0.8815(4) 0.0587(17) Uani 1 1 d . . . . .
H44 H 0.837781 0.416909 0.887150 0.070 Uiso 1 1 calc R U . . .
C45 C 0.9041(8) 0.3220(9) 0.9411(4) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.905784 0.370188 0.986594 0.096 Uiso 1 1 calc R U . . .
C46 C 0.9417(8) 0.2233(9) 0.9330(6) 0.083(3) Uani 1 1 d . . . . .
H46 H 0.967201 0.203556 0.973016 0.099 Uiso 1 1 calc R U . . .
C47 C 0.9419(8) 0.1539(8) 0.8666(6) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.969709 0.088114 0.861575 0.099 Uiso 1 1 calc R U . . .
C48 C 0.9005(7) 0.1809(6) 0.8059(4) 0.0638(19) Uani 1 1 d . . . . .
H48 H 0.899689 0.132704 0.760557 0.077 Uiso 1 1 calc R U . . .
C49 C 0.456(2) 0.900(2) 1.1066(14) 0.309(17) Uani 1 1 d D . . . .
H49A H 0.512291 0.898659 1.146759 0.371 Uiso 1 1 calc R U . . .
H49B H 0.472917 0.979890 1.106091 0.371 Uiso 1 1 calc R U . . .
H49C H 0.367736 0.869546 1.110606 0.371 Uiso 1 1 calc R U . . .
C50 C 0.479(3) 0.825(2) 1.0381(17) 0.35(3) Uani 1 1 d D . . . .
H50A H 0.568213 0.854996 1.034247 0.417 Uiso 1 1 calc R U . . .
H50B H 0.462815 0.744425 1.038772 0.417 Uiso 1 1 calc R U . . .
C51 C 0.356(2) 0.7812(18) 0.9025(12) 0.256(14) Uani 1 1 d D . . . .
H51A H 0.386919 0.714613 0.883506 0.307 Uiso 1 1 calc R U . . .
H51B H 0.393264 0.841940 0.881914 0.307 Uiso 1 1 calc R U . . .
C52 C 0.212(2) 0.743(2) 0.8827(11) 0.53(4) Uani 1 1 d D . . . .
H52A H 0.185180 0.713071 0.831507 0.636 Uiso 1 1 calc R U . . .
H52B H 0.175777 0.682419 0.902681 0.636 Uiso 1 1 calc R U . . .
H52C H 0.182107 0.809439 0.901093 0.636 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
Cu01 N1 2.066(5) . ?
Cu01 N2 2.092(5) . ?
Cu01 P2 2.2397(15) . ?
Cu01 P1 2.2752(16) . ?
P1 C25 1.820(5) . ?
P1 C13 1.826(5) . ?
P1 C19 1.829(6) . ?
F1 P3 1.452(10) . ?
F2 P3 1.512(11) . ?
P2 C37 1.816(6) . ?
P2 C43 1.830(6) . ?
P2 C32 1.840(5) . ?
F3 P3 1.525(12) . ?
P3 F5 1.492(10) . ?
P3 F4 1.506(12) . ?
P3 F6 1.531(8) . ?
O1 C26 1.389(7) . ?
O1 C31 1.400(6) . ?
O2 C50 1.408(10) . ?
O2 C51 1.430(10) . ?
N1 C1 1.326(8) . ?
N1 C5 1.348(7) . ?
N2 C7 1.344(7) . ?
N2 C11 1.352(8) . ?
N3 C12 1.133(10) . ?
C1 C2 1.384(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(9) . ?
C3 C6 1.511(9) . ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.487(8) . ?
C6 H01G 0.9600 . ?
C6 H01I 0.9600 . ?
C6 H6 0.9600 . ?
C7 C8 1.379(8) . ?
C8 C9 1.380(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 C12 1.431(10) . ?
C10 C11 1.355(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C18 1.385(8) . ?
C13 C14 1.389(8) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.377(8) . ?
C19 C24 1.387(8) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.385(8) . ?
C25 C26 1.398(7) . ?
C26 C27 1.382(8) . ?
C27 C28 1.380(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.378(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.377(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.371(9) . ?
C37 C42 1.381(9) . ?
C38 C39 1.391(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.351(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(11) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.374(9) . ?
C43 C44 1.387(9) . ?
C44 C45 1.380(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.361(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.397(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.513(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.500(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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 Cu01 N2 79.71(19) . . ?
N1 Cu01 P2 125.09(14) . . ?
N2 Cu01 P2 114.06(13) . . ?
N1 Cu01 P1 111.26(14) . . ?
N2 Cu01 P1 103.69(14) . . ?
P2 Cu01 P1 115.51(6) . . ?
C25 P1 C13 103.1(3) . . ?
C25 P1 C19 105.7(2) . . ?
C13 P1 C19 104.3(2) . . ?
C25 P1 Cu01 112.56(17) . . ?
C13 P1 Cu01 121.88(18) . . ?
C19 P1 Cu01 108.04(18) . . ?
C37 P2 C43 104.2(3) . . ?
C37 P2 C32 104.7(3) . . ?
C43 P2 C32 102.2(3) . . ?
C37 P2 Cu01 113.6(2) . . ?
C43 P2 Cu01 117.2(2) . . ?
C32 P2 Cu01 113.47(18) . . ?
F1 P3 F5 93.2(9) . . ?
F1 P3 F4 95.4(11) . . ?
F5 P3 F4 88.2(8) . . ?
F1 P3 F2 90.9(10) . . ?
F5 P3 F2 93.0(9) . . ?
F4 P3 F2 173.5(10) . . ?
F1 P3 F3 173.5(10) . . ?
F5 P3 F3 90.1(8) . . ?
F4 P3 F3 90.4(10) . . ?
F2 P3 F3 83.3(8) . . ?
F1 P3 F6 85.1(7) . . ?
F5 P3 F6 174.5(8) . . ?
F4 P3 F6 86.7(7) . . ?
F2 P3 F6 92.3(8) . . ?
F3 P3 F6 92.1(7) . . ?
C26 O1 C31 117.6(4) . . ?
C50 O2 C51 145(3) . . ?
C1 N1 C5 117.4(5) . . ?
C1 N1 Cu01 127.8(4) . . ?
C5 N1 Cu01 114.0(4) . . ?
C7 N2 C11 118.3(5) . . ?
C7 N2 Cu01 113.8(4) . . ?
C11 N2 Cu01 127.6(4) . . ?
N1 C1 C2 124.1(6) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 117.8(6) . . ?
C2 C3 C6 122.6(6) . . ?
C4 C3 C6 119.5(6) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C7 116.2(5) . . ?
C4 C5 C7 122.3(5) . . ?
C3 C6 H01G 109.5 . . ?
C3 C6 H01I 109.5 . . ?
H01G C6 H01I 109.5 . . ?
C3 C6 H6 109.5 . . ?
H01G C6 H6 109.5 . . ?
H01I C6 H6 109.5 . . ?
N2 C7 C8 121.5(5) . . ?
N2 C7 C5 115.6(5) . . ?
C8 C7 C5 122.9(5) . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 C12 119.0(6) . . ?
C10 C9 C12 121.6(6) . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.1(6) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N3 C12 C9 176.7(11) . . ?
C18 C13 C14 118.8(5) . . ?
C18 C13 P1 122.7(4) . . ?
C14 C13 P1 118.5(4) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.0(6) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 118.8(6) . . ?
C20 C19 P1 117.3(4) . . ?
C24 C19 P1 123.5(5) . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.9(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 117.3(5) . . ?
C30 C25 P1 125.0(4) . . ?
C26 C25 P1 117.3(4) . . ?
C27 C26 O1 122.9(5) . . ?
C27 C26 C25 122.3(5) . . ?
O1 C26 C25 114.8(5) . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 122.4(5) . . ?
C36 C31 O1 117.9(5) . . ?
C32 C31 O1 119.5(5) . . ?
C33 C32 C31 116.8(5) . . ?
C33 C32 P2 123.8(5) . . ?
C31 C32 P2 119.3(4) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 119.2(6) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C38 C37 C42 118.9(6) . . ?
C38 C37 P2 117.8(5) . . ?
C42 C37 P2 123.3(5) . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 118.9(8) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 121.7(8) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 119.4(8) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 120.4(8) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C48 C43 C44 119.1(6) . . ?
C48 C43 P2 123.7(5) . . ?
C44 C43 P2 117.1(5) . . ?
C45 C44 C43 120.6(7) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.8(8) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.3(8) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.4(8) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.7(8) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O2 C50 C49 110.2(17) . . ?
O2 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
O2 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
O2 C51 C52 110(2) . . ?
O2 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O2 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.2(10) . . . . ?
Cu01 N1 C1 C2 -167.8(5) . . . . ?
N1 C1 C2 C3 -1.6(11) . . . . ?
C1 C2 C3 C4 0.7(10) . . . . ?
C1 C2 C3 C6 178.7(7) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C6 C3 C4 C5 -177.5(6) . . . . ?
C1 N1 C5 C4 0.2(9) . . . . ?
Cu01 N1 C5 C4 170.7(4) . . . . ?
C1 N1 C5 C7 -179.0(5) . . . . ?
Cu01 N1 C5 C7 -8.5(6) . . . . ?
C3 C4 C5 N1 -1.1(9) . . . . ?
C3 C4 C5 C7 178.1(6) . . . . ?
C11 N2 C7 C8 -1.6(8) . . . . ?
Cu01 N2 C7 C8 -176.7(5) . . . . ?
C11 N2 C7 C5 177.3(5) . . . . ?
Cu01 N2 C7 C5 2.2(6) . . . . ?
N1 C5 C7 N2 4.2(7) . . . . ?
C4 C5 C7 N2 -175.0(5) . . . . ?
N1 C5 C7 C8 -176.9(6) . . . . ?
C4 C5 C7 C8 3.9(9) . . . . ?
N2 C7 C8 C9 -0.4(9) . . . . ?
C5 C7 C8 C9 -179.2(6) . . . . ?
C7 C8 C9 C10 1.7(10) . . . . ?
C7 C8 C9 C12 -177.9(7) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
C12 C9 C10 C11 178.5(7) . . . . ?
C7 N2 C11 C10 2.3(9) . . . . ?
Cu01 N2 C11 C10 176.6(5) . . . . ?
C9 C10 C11 N2 -1.0(11) . . . . ?
C25 P1 C13 C18 -77.8(5) . . . . ?
C19 P1 C13 C18 32.4(6) . . . . ?
Cu01 P1 C13 C18 154.8(4) . . . . ?
C25 P1 C13 C14 99.7(5) . . . . ?
C19 P1 C13 C14 -150.1(5) . . . . ?
Cu01 P1 C13 C14 -27.8(5) . . . . ?
C18 C13 C14 C15 0.4(9) . . . . ?
P1 C13 C14 C15 -177.1(5) . . . . ?
C13 C14 C15 C16 0.8(10) . . . . ?
C14 C15 C16 C17 -1.4(11) . . . . ?
C15 C16 C17 C18 0.8(11) . . . . ?
C14 C13 C18 C17 -1.0(9) . . . . ?
P1 C13 C18 C17 176.5(5) . . . . ?
C16 C17 C18 C13 0.4(10) . . . . ?
C25 P1 C19 C20 174.1(4) . . . . ?
C13 P1 C19 C20 65.8(5) . . . . ?
Cu01 P1 C19 C20 -65.2(5) . . . . ?
C25 P1 C19 C24 -13.7(6) . . . . ?
C13 P1 C19 C24 -122.0(5) . . . . ?
Cu01 P1 C19 C24 107.0(5) . . . . ?
C24 C19 C20 C21 1.8(9) . . . . ?
P1 C19 C20 C21 174.4(5) . . . . ?
C19 C20 C21 C22 -2.6(10) . . . . ?
C20 C21 C22 C23 1.4(12) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C23 C24 C19 -1.3(11) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
P1 C19 C24 C23 -172.0(5) . . . . ?
C13 P1 C25 C30 -0.1(5) . . . . ?
C19 P1 C25 C30 -109.3(5) . . . . ?
Cu01 P1 C25 C30 133.0(4) . . . . ?
C13 P1 C25 C26 -172.7(4) . . . . ?
C19 P1 C25 C26 78.1(4) . . . . ?
Cu01 P1 C25 C26 -39.6(4) . . . . ?
C31 O1 C26 C27 -27.8(7) . . . . ?
C31 O1 C26 C25 153.2(5) . . . . ?
C30 C25 C26 C27 -1.5(8) . . . . ?
P1 C25 C26 C27 171.7(4) . . . . ?
C30 C25 C26 O1 177.4(5) . . . . ?
P1 C25 C26 O1 -9.4(6) . . . . ?
O1 C26 C27 C28 -177.6(5) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C25 -0.8(10) . . . . ?
C26 C25 C30 C29 1.3(8) . . . . ?
P1 C25 C30 C29 -171.3(5) . . . . ?
C26 O1 C31 C36 95.4(6) . . . . ?
C26 O1 C31 C32 -88.0(6) . . . . ?
C36 C31 C32 C33 -3.4(9) . . . . ?
O1 C31 C32 C33 -179.9(5) . . . . ?
C36 C31 C32 P2 173.5(5) . . . . ?
O1 C31 C32 P2 -2.9(7) . . . . ?
C37 P2 C32 C33 -92.3(6) . . . . ?
C43 P2 C32 C33 16.2(6) . . . . ?
Cu01 P2 C32 C33 143.3(5) . . . . ?
C37 P2 C32 C31 91.0(5) . . . . ?
C43 P2 C32 C31 -160.5(5) . . . . ?
Cu01 P2 C32 C31 -33.4(5) . . . . ?
C31 C32 C33 C34 0.9(9) . . . . ?
P2 C32 C33 C34 -175.8(5) . . . . ?
C32 C33 C34 C35 1.7(11) . . . . ?
C33 C34 C35 C36 -2.0(12) . . . . ?
C34 C35 C36 C31 -0.4(11) . . . . ?
C32 C31 C36 C35 3.2(10) . . . . ?
O1 C31 C36 C35 179.7(6) . . . . ?
C43 P2 C37 C38 92.1(5) . . . . ?
C32 P2 C37 C38 -160.9(5) . . . . ?
Cu01 P2 C37 C38 -36.6(5) . . . . ?
C43 P2 C37 C42 -86.5(6) . . . . ?
C32 P2 C37 C42 20.5(7) . . . . ?
Cu01 P2 C37 C42 144.8(6) . . . . ?
C42 C37 C38 C39 -1.0(10) . . . . ?
P2 C37 C38 C39 -179.7(6) . . . . ?
C37 C38 C39 C40 -0.4(12) . . . . ?
C38 C39 C40 C41 1.9(14) . . . . ?
C39 C40 C41 C42 -1.9(16) . . . . ?
C38 C37 C42 C41 1.0(12) . . . . ?
P2 C37 C42 C41 179.6(7) . . . . ?
C40 C41 C42 C37 0.4(15) . . . . ?
C37 P2 C43 C48 23.0(6) . . . . ?
C32 P2 C43 C48 -85.8(6) . . . . ?
Cu01 P2 C43 C48 149.5(5) . . . . ?
C37 P2 C43 C44 -158.3(5) . . . . ?
C32 P2 C43 C44 92.9(5) . . . . ?
Cu01 P2 C43 C44 -31.8(6) . . . . ?
C48 C43 C44 C45 -0.6(11) . . . . ?
P2 C43 C44 C45 -179.4(6) . . . . ?
C43 C44 C45 C46 -0.2(12) . . . . ?
C44 C45 C46 C47 1.4(14) . . . . ?
C45 C46 C47 C48 -1.7(14) . . . . ?
C44 C43 C48 C47 0.2(11) . . . . ?
P2 C43 C48 C47 179.0(6) . . . . ?
C46 C47 C48 C43 0.9(12) . . . . ?
C51 O2 C50 C49 -177(4) . . . . ?
C50 O2 C51 C52 134(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C52 H52C N3 0.96 2.49 3.42(2) 163.0 2_677 yes

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.119

