#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:01:29 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714566.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_7714566
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 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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                106.020(2)
_cell_angle_beta                 96.377(2)
_cell_angle_gamma                105.536(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9709(4)
_cell_length_b                   12.4043(5)
_cell_length_c                   19.8431(8)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.21
_cell_volume                     2450.27(17)
_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 0.998
_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  0.1264
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            126281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10041
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0792P)²+8.2584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7201
_reflns_number_total             10041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02777e2.cif
_cod_data_source_block           POPMebpyCN_II_C_0m_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_database_code               7714566
_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   0.793
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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
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_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_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
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) . . . . ?
