#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:01:29 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289522 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/45/7714565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714565
loop_
_publ_author_name
'Tomás, Federico M A'
'Calvo, Natalia L.'
'Vega, Nadia C.'
'Vieyra, Faustino E Morán'
'Vega, Daniel R.'
'Comedi, David'
'Katz, Néstor E'
'Fagalde, Florencia'
_publ_section_title
;
 Syntheses, characterization, crystal structures and applications as
 sensitizers in solar cells of novel heteroleptic Cu(I) complexes
 containing nitrile-substituted 2,2'-bipyridyl ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              808
_journal_page_last               819
_journal_paper_doi               10.1039/d3dt02777e
_journal_volume                  53
_journal_year                    2024
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2471(8)
_cell_length_b                   12.9760(5)
_cell_length_c                   18.7049(7)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.55
_cell_volume                     4910.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            147602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.705
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²+6.0068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7570
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02777e2.cif
_cod_data_source_block           POPDiCN_III_B_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714565--7714566.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714565
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.970
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'
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 . . .
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'
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_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_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
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) . . . . ?
