#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:11:19 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304079 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576108.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_1576108
loop_
_publ_author_name
'Karimata, Ayumu'
'Ilatovskii, Daniil'
'Fayzullin, Robert R.'
'Komoto, Shinya'
'Bruhacs, Andrew'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Mechanoluminescence from amorphous solids of heteroleptic copper
 complexes and common luminophores induced by non-destructive mechanical
 stimuli and fabrication of flexible mechanoluminescent films.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22376
_journal_page_last               22386
_journal_paper_doi               10.1039/d5sc05673j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, B F4, C2 H3 N'
_chemical_formula_sum            'C52 H43 B Cu F4 N3 O P2'
_chemical_formula_weight         938.18
_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
;
2025-05-06 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4107(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7843(2)
_cell_length_b                   14.4377(3)
_cell_length_c                   28.9230(7)
_cell_measurement_reflns_used    30131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1180
_cell_measurement_theta_min      2.8810
_cell_volume                     4454.89(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            79932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.920
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method acetonitrile
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+2.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10274
_reflns_number_total             11655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1871
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_cell_volume        4454.88(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576108
_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   0.880
_shelx_estimated_absorpt_t_max   0.926
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
Cu1 Cu 0.45674(2) 0.30160(2) 0.60759(2) 0.01009(5) Uani 1 1 d . . . . .
P1 P 0.42358(3) 0.43365(2) 0.64628(2) 0.01062(7) Uani 1 1 d . . . . .
P2 P 0.65965(3) 0.25978(2) 0.60881(2) 0.00993(7) Uani 1 1 d . . . . .
O1 O 0.63735(8) 0.34752(6) 0.70101(3) 0.01391(18) Uani 1 1 d . . . . .
N1 N 0.35202(10) 0.27034(7) 0.54307(4) 0.0116(2) Uani 1 1 d . . . . .
N2 N 0.34013(10) 0.19883(7) 0.62941(4) 0.0127(2) Uani 1 1 d . . . . .
C11 C 0.57113(12) 0.49165(9) 0.66862(4) 0.0131(2) Uani 1 1 d . . . . .
C12 C 0.67017(12) 0.43731(9) 0.69111(4) 0.0138(2) Uani 1 1 d . . . . .
C13 C 0.79035(13) 0.47249(10) 0.70332(5) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.855817 0.434718 0.718731 0.023 Uiso 1 1 calc R U . . .
C14 C 0.81273(14) 0.56427(10) 0.69248(5) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.894857 0.588968 0.699979 0.027 Uiso 1 1 calc R U . . .
C15 C 0.71648(14) 0.62047(10) 0.67080(5) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.732657 0.683362 0.664090 0.025 Uiso 1 1 calc R U . . .
C16 C 0.59607(13) 0.58404(9) 0.65895(5) 0.0166(3) Uani 1 1 d . . . . .
H16 H 0.530459 0.622457 0.644175 0.020 Uiso 1 1 calc R U . . .
C21 C 0.74216(11) 0.22365(9) 0.66599(4) 0.0123(2) Uani 1 1 d . . . . .
C22 C 0.72696(11) 0.27670(9) 0.70540(5) 0.0133(2) Uani 1 1 d . . . . .
C23 C 0.78853(12) 0.25535(10) 0.74952(5) 0.0180(3) Uani 1 1 d . . . . .
H23 H 0.776511 0.292363 0.775661 0.022 Uiso 1 1 calc R U . . .
C24 C 0.86810(13) 0.17921(11) 0.75517(5) 0.0203(3) Uani 1 1 d . . . . .
H24 H 0.911981 0.164666 0.785205 0.024 Uiso 1 1 calc R U . . .
C25 C 0.88365(12) 0.12429(10) 0.71698(5) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.936601 0.071447 0.721077 0.022 Uiso 1 1 calc R U . . .
C26 C 0.82170(12) 0.14663(9) 0.67274(5) 0.0152(2) Uani 1 1 d . . . . .
H26 H 0.833549 0.109103 0.646756 0.018 Uiso 1 1 calc R U . . .
C31 C 0.32707(11) 0.52673(8) 0.61708(5) 0.0123(2) Uani 1 1 d . . . . .
C32 C 0.27406(13) 0.59470(9) 0.64267(5) 0.0180(3) Uani 1 1 d . . . . .
H32 H 0.287538 0.592574 0.675852 0.022 Uiso 1 1 calc R U . . .
C33 C 0.20187(13) 0.66524(10) 0.61978(5) 0.0200(3) Uani 1 1 d . . . . .
H33 H 0.166102 0.711076 0.637362 0.024 Uiso 1 1 calc R U . . .
C34 C 0.18185(12) 0.66892(9) 0.57129(5) 0.0170(3) Uani 1 1 d . . . . .
H34 H 0.133389 0.717672 0.555721 0.020 Uiso 1 1 calc R U . . .
C35 C 0.23272(12) 0.60128(9) 0.54557(5) 0.0162(3) Uani 1 1 d . . . . .
H35 H 0.218560 0.603470 0.512384 0.019 Uiso 1 1 calc R U . . .
C36 C 0.30472(11) 0.53002(9) 0.56849(5) 0.0137(2) Uani 1 1 d . . . . .
H36 H 0.338677 0.483479 0.550785 0.016 Uiso 1 1 calc R U . . .
C41 C 0.34553(12) 0.41333(9) 0.69734(5) 0.0159(3) Uani 1 1 d . . . . .
C42 C 0.39607(15) 0.43886(11) 0.74258(5) 0.0231(3) Uani 1 1 d . . . . .
H42 H 0.474683 0.469656 0.748217 0.028 Uiso 1 1 calc R U . . .
C43 C 0.33059(18) 0.41896(13) 0.77973(6) 0.0342(4) Uani 1 1 d . . . . .
H43 H 0.364766 0.436530 0.810628 0.041 Uiso 1 1 calc R U . . .
C44 C 0.21627(18) 0.37381(13) 0.77167(7) 0.0377(4) Uani 1 1 d . . . . .
H44 H 0.173011 0.359538 0.797122 0.045 Uiso 1 1 calc R U . . .
C45 C 0.16490(16) 0.34945(11) 0.72685(7) 0.0327(4) Uani 1 1 d . . . . .
H45 H 0.085761 0.319373 0.721408 0.039 Uiso 1 1 calc R U . . .
C46 C 0.22906(13) 0.36894(10) 0.68955(6) 0.0224(3) Uani 1 1 d . . . . .
H46 H 0.193576 0.352023 0.658694 0.027 Uiso 1 1 calc R U . . .
C51 C 0.77478(11) 0.34197(9) 0.59179(4) 0.0118(2) Uani 1 1 d . . . . .
C52 C 0.89801(12) 0.31351(9) 0.58985(5) 0.0176(3) Uani 1 1 d . . . . .
H52 H 0.921449 0.250902 0.596359 0.021 Uiso 1 1 calc R U . . .
C53 C 0.98623(13) 0.37650(11) 0.57845(5) 0.0219(3) Uani 1 1 d . . . . .
H53 H 1.069094 0.356444 0.576308 0.026 Uiso 1 1 calc R U . . .
C54 C 0.95347(14) 0.46868(10) 0.57017(5) 0.0231(3) Uani 1 1 d . . . . .
H54 H 1.014188 0.511892 0.562898 0.028 Uiso 1 1 calc R U . . .
C55 C 0.83197(14) 0.49747(10) 0.57254(5) 0.0207(3) Uani 1 1 d . . . . .
H55 H 0.809715 0.560641 0.567193 0.025 Uiso 1 1 calc R U . . .
C56 C 0.74226(12) 0.43410(9) 0.58275(5) 0.0146(2) Uani 1 1 d . . . . .
H56 H 0.658596 0.453929 0.583537 0.018 Uiso 1 1 calc R U . . .
C61 C 0.67220(11) 0.16019(9) 0.57084(5) 0.0130(2) Uani 1 1 d . . . . .
C62 C 0.62848(14) 0.07382(10) 0.58330(5) 0.0204(3) Uani 1 1 d . . . . .
H62 H 0.598615 0.066691 0.612408 0.025 Uiso 1 1 calc R U . . .
C63 C 0.62837(15) -0.00153(10) 0.55351(6) 0.0266(3) Uani 1 1 d . . . . .
H63 H 0.600833 -0.060355 0.562661 0.032 Uiso 1 1 calc R U . . .
C64 C 0.66850(14) 0.00904(10) 0.51034(6) 0.0260(3) Uani 1 1 d . . . . .
H64 H 0.667229 -0.042367 0.489778 0.031 Uiso 1 1 calc R U . . .
C65 C 0.71026(14) 0.09421(11) 0.49727(5) 0.0234(3) Uani 1 1 d . . . . .
H65 H 0.737564 0.101299 0.467693 0.028 Uiso 1 1 calc R U . . .
C66 C 0.71243(12) 0.16976(10) 0.52735(5) 0.0176(3) Uani 1 1 d . . . . .
H66 H 0.741456 0.228138 0.518206 0.021 Uiso 1 1 calc R U . . .
C101 C 0.36607(12) 0.29695(9) 0.49989(5) 0.0135(2) Uani 1 1 d . . . . .
C102 C 0.28095(13) 0.26994(9) 0.46031(5) 0.0173(3) Uani 1 1 d . . . . .
H102 H 0.295474 0.287801 0.429946 0.021 Uiso 1 1 calc R U . . .
C103 C 0.17795(13) 0.21826(10) 0.46557(5) 0.0193(3) Uani 1 1 d . . . . .
H103 H 0.118279 0.202822 0.439189 0.023 Uiso 1 1 calc R U . . .
C104 C 0.16105(12) 0.18806(9) 0.51058(5) 0.0161(3) Uani 1 1 d . . . . .
C105 C 0.05818(12) 0.12998(10) 0.51862(6) 0.0209(3) Uani 1 1 d . . . . .
H105 H -0.003710 0.113296 0.493149 0.025 Uiso 1 1 calc R U . . .
C106 C 0.04840(12) 0.09883(9) 0.56192(6) 0.0206(3) Uani 1 1 d . . . . .
H106 H -0.020806 0.061091 0.566665 0.025 Uiso 1 1 calc R U . . .
C107 C 0.14144(12) 0.12211(9) 0.60088(5) 0.0165(3) Uani 1 1 d . . . . .
C108 C 0.13630(13) 0.09002(9) 0.64654(5) 0.0197(3) Uani 1 1 d . . . . .
H108 H 0.066757 0.054452 0.653025 0.024 Uiso 1 1 calc R U . . .
C109 C 0.23200(13) 0.11038(9) 0.68145(5) 0.0191(3) Uani 1 1 d . . . . .
H109 H 0.229191 0.088502 0.712253 0.023 Uiso 1 1 calc R U . . .
C110 C 0.33501(12) 0.16373(9) 0.67198(5) 0.0152(2) Uani 1 1 d . . . . .
C111 C 0.24487(11) 0.17810(9) 0.59420(5) 0.0131(2) Uani 1 1 d . . . . .
C112 C 0.25274(11) 0.21387(8) 0.54826(5) 0.0129(2) Uani 1 1 d . . . . .
C113 C 0.47563(12) 0.35705(10) 0.49340(5) 0.0170(3) Uani 1 1 d . . . . .
H11A H 0.445267 0.417052 0.480534 0.025 Uiso 1 1 calc R U . . .
H11B H 0.524922 0.326864 0.471784 0.025 Uiso 1 1 calc R U . . .
H11C H 0.528297 0.366508 0.523624 0.025 Uiso 1 1 calc R U . . .
C114 C 0.44321(13) 0.18100(10) 0.70981(5) 0.0191(3) Uani 1 1 d . . . . .
H11D H 0.515423 0.144123 0.703759 0.029 Uiso 1 1 calc R U . . .
H11E H 0.419755 0.163275 0.740074 0.029 Uiso 1 1 calc R U . . .
H11F H 0.465199 0.246892 0.710329 0.029 Uiso 1 1 calc R U . . .
B1 B 1.00389(14) 0.37274(10) 0.85921(5) 0.0163(3) Uani 1 1 d . . . . .
F11 F 0.93106(8) 0.37194(6) 0.89581(3) 0.02354(18) Uani 1 1 d . . . . .
F12 F 0.92819(9) 0.39747(6) 0.81780(3) 0.0290(2) Uani 1 1 d . . . . .
F13 F 1.09953(8) 0.43720(6) 0.86960(3) 0.02187(18) Uani 1 1 d . . . . .
F14 F 1.05360(8) 0.28467(6) 0.85461(3) 0.02283(18) Uani 1 1 d . . . . .
N1S N 0.49996(15) 0.28633(10) 0.89282(6) 0.0339(3) Uani 1 1 d . . . . .
C1S C 0.55985(14) 0.34025(11) 0.87783(6) 0.0256(3) Uani 1 1 d . . . . .
C2S C 0.63583(16) 0.41107(14) 0.85938(8) 0.0413(5) Uani 1 1 d . . . . .
H2SA H 0.619104 0.410500 0.825154 0.062 Uiso 1 1 calc R U . . .
H2SB H 0.724810 0.398223 0.869697 0.062 Uiso 1 1 calc R U . . .
H2SC H 0.614614 0.472028 0.870903 0.062 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.16(4) . . ?
N1 Cu1 P1 121.36(3) . . ?
N2 Cu1 P1 107.54(3) . . ?
N1 Cu1 P2 110.60(3) . . ?
N2 Cu1 P2 115.24(3) . . ?
P1 Cu1 P2 116.014(13) . . ?
C41 P1 C31 101.12(6) . . ?
C41 P1 C11 105.52(6) . . ?
C31 P1 C11 103.50(6) . . ?
C41 P1 Cu1 112.88(4) . . ?
C31 P1 Cu1 120.70(4) . . ?
C11 P1 Cu1 111.56(4) . . ?
C61 P2 C21 104.43(6) . . ?
C61 P2 C51 103.61(6) . . ?
C21 P2 C51 99.64(6) . . ?
C61 P2 Cu1 110.91(4) . . ?
C21 P2 Cu1 115.44(4) . . ?
C51 P2 Cu1 120.88(4) . . ?
C12 O1 C22 120.57(10) . . ?
C101 N1 C112 118.05(11) . . ?
C101 N1 Cu1 130.83(9) . . ?
C112 N1 Cu1 111.11(8) . . ?
C110 N2 C111 118.26(11) . . ?
C110 N2 Cu1 130.54(9) . . ?
C111 N2 Cu1 110.35(8) . . ?
C16 C11 C12 118.04(12) . . ?
C16 C11 P1 123.30(10) . . ?
C12 C11 P1 118.06(10) . . ?
O1 C12 C13 123.17(12) . . ?
O1 C12 C11 114.73(11) . . ?
C13 C12 C11 122.08(12) . . ?
C12 C13 C14 118.52(13) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C15 120.95(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.75(13) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.65(13) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 117.54(12) . . ?
C26 C21 P2 123.88(10) . . ?
C22 C21 P2 118.56(9) . . ?
C23 C22 O1 118.55(12) . . ?
C23 C22 C21 122.02(12) . . ?
O1 C22 C21 119.10(11) . . ?
C22 C23 C24 119.29(13) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.16(13) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.07(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.91(12) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C36 C31 C32 119.08(12) . . ?
C36 C31 P1 119.62(10) . . ?
C32 C31 P1 121.30(10) . . ?
C33 C32 C31 120.36(13) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.17(13) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.95(12) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.98(13) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.44(12) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C41 C46 119.46(13) . . ?
C42 C41 P1 123.64(11) . . ?
C46 C41 P1 116.89(11) . . ?
C41 C42 C43 119.70(16) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.31(17) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.27(15) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.00(17) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.26(16) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C56 C51 C52 119.21(12) . . ?
C56 C51 P2 120.45(9) . . ?
C52 C51 P2 120.28(10) . . ?
C53 C52 C51 120.27(13) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.14(13) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.83(13) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.27(13) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.25(12) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C66 C61 C62 118.76(12) . . ?
C66 C61 P2 121.60(10) . . ?
C62 C61 P2 119.31(10) . . ?
C63 C62 C61 120.58(14) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.01(14) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.07(13) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.15(14) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.40(13) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
N1 C101 C102 121.91(12) . . ?
N1 C101 C113 118.85(11) . . ?
C102 C101 C113 119.24(12) . . ?
C103 C102 C101 120.21(13) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 119.30(12) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C112 117.45(12) . . ?
C103 C104 C105 122.50(13) . . ?
C112 C104 C105 120.00(13) . . ?
C106 C105 C104 120.80(13) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 120.68(12) . . ?
C105 C106 H106 119.7 . . ?
C107 C106 H106 119.7 . . ?
C108 C107 C111 117.16(13) . . ?
C108 C107 C106 122.72(12) . . ?
C111 C107 C106 120.11(13) . . ?
C109 C108 C107 119.55(12) . . ?
C109 C108 H108 120.2 . . ?
C107 C108 H108 120.2 . . ?
C108 C109 C110 120.35(13) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
N2 C110 C109 121.60(13) . . ?
N2 C110 C114 118.39(11) . . ?
C109 C110 C114 120.01(12) . . ?
N2 C111 C107 122.97(12) . . ?
N2 C111 C112 117.96(11) . . ?
C107 C111 C112 119.06(12) . . ?
N1 C112 C104 122.88(12) . . ?
N1 C112 C111 117.82(11) . . ?
C104 C112 C111 119.28(12) . . ?
C101 C113 H11A 109.5 . . ?
C101 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C101 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C110 C114 H11D 109.5 . . ?
C110 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C110 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
F13 B1 F12 109.72(12) . . ?
F13 B1 F14 110.37(11) . . ?
F12 B1 F14 109.69(12) . . ?
F13 B1 F11 108.72(11) . . ?
F12 B1 F11 109.10(11) . . ?
F14 B1 F11 109.22(11) . . ?
N1S C1S C2S 178.64(19) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
Cu1 N1 2.0846(11) . ?
Cu1 N2 2.1008(11) . ?
Cu1 P1 2.2652(3) . ?
Cu1 P2 2.2653(3) . ?
P1 C41 1.8273(13) . ?
P1 C31 1.8291(13) . ?
P1 C11 1.8303(13) . ?
P2 C61 1.8262(13) . ?
P2 C21 1.8355(13) . ?
P2 C51 1.8360(13) . ?
O1 C12 1.3846(16) . ?
O1 C22 1.3998(15) . ?
N1 C101 1.3363(17) . ?
N1 C112 1.3713(16) . ?
N2 C110 1.3401(17) . ?
N2 C111 1.3697(17) . ?
C11 C16 1.3969(18) . ?
C11 C12 1.4058(18) . ?
C12 C13 1.3888(18) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3965(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.4005(17) . ?
C21 C22 1.4027(18) . ?
C22 C23 1.3844(19) . ?
C23 C24 1.3894(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3921(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.3916(18) . ?
C31 C32 1.4005(18) . ?
C32 C33 1.3895(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3965(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.399(2) . ?
C42 C43 1.399(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.3905(18) . ?
C51 C52 1.3999(17) . ?
C52 C53 1.3902(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.3942(19) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.3963(19) . ?
C61 C62 1.3988(19) . ?
C62 C63 1.388(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C101 C102 1.4134(18) . ?
C101 C113 1.4997(18) . ?
C102 C103 1.365(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.410(2) . ?
C103 H103 0.9500 . ?
C104 C112 1.4103(18) . ?
C104 C105 1.4365(19) . ?
C105 C106 1.349(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.435(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.408(2) . ?
C107 C111 1.4136(17) . ?
C108 C109 1.366(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.4112(18) . ?
C109 H109 0.9500 . ?
C110 C114 1.4991(19) . ?
C111 C112 1.4396(19) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
B1 F13 1.3891(17) . ?
B1 F12 1.3937(17) . ?
B1 F14 1.3938(17) . ?
B1 F11 1.4076(17) . ?
N1S C1S 1.137(2) . ?
C1S C2S 1.459(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
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
C41 P1 C11 C16 -111.33(11) . . . . ?
C31 P1 C11 C16 -5.52(12) . . . . ?
Cu1 P1 C11 C16 125.74(10) . . . . ?
C41 P1 C11 C12 77.72(11) . . . . ?
C31 P1 C11 C12 -176.47(10) . . . . ?
Cu1 P1 C11 C12 -45.21(11) . . . . ?
C22 O1 C12 C13 -27.30(18) . . . . ?
C22 O1 C12 C11 154.28(11) . . . . ?
C16 C11 C12 O1 177.82(11) . . . . ?
P1 C11 C12 O1 -10.75(15) . . . . ?
C16 C11 C12 C13 -0.62(19) . . . . ?
P1 C11 C12 C13 170.81(10) . . . . ?
O1 C12 C13 C14 -178.81(12) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C12 C11 C16 C15 0.89(19) . . . . ?
P1 C11 C16 C15 -170.07(11) . . . . ?
C61 P2 C21 C26 14.58(12) . . . . ?
C51 P2 C21 C26 -92.29(11) . . . . ?
Cu1 P2 C21 C26 136.62(10) . . . . ?
C61 P2 C21 C22 -166.53(10) . . . . ?
C51 P2 C21 C22 86.61(11) . . . . ?
Cu1 P2 C21 C22 -44.49(11) . . . . ?
C12 O1 C22 C23 94.04(15) . . . . ?
C12 O1 C22 C21 -92.45(14) . . . . ?
C26 C21 C22 C23 0.65(19) . . . . ?
P2 C21 C22 C23 -178.31(10) . . . . ?
C26 C21 C22 O1 -172.62(11) . . . . ?
P2 C21 C22 O1 8.41(16) . . . . ?
O1 C22 C23 C24 173.41(12) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C24 C25 C26 C21 -0.7(2) . . . . ?
C22 C21 C26 C25 -0.36(19) . . . . ?
P2 C21 C26 C25 178.54(10) . . . . ?
C41 P1 C31 C36 -144.47(11) . . . . ?
C11 P1 C31 C36 106.40(11) . . . . ?
Cu1 P1 C31 C36 -19.20(12) . . . . ?
C41 P1 C31 C32 35.02(12) . . . . ?
C11 P1 C31 C32 -74.11(12) . . . . ?
Cu1 P1 C31 C32 160.29(9) . . . . ?
C36 C31 C32 C33 -1.0(2) . . . . ?
P1 C31 C32 C33 179.48(11) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C32 C31 C36 C35 1.40(19) . . . . ?
P1 C31 C36 C35 -179.10(10) . . . . ?
C34 C35 C36 C31 -0.66(19) . . . . ?
C31 P1 C41 C42 -107.89(12) . . . . ?
C11 P1 C41 C42 -0.35(13) . . . . ?
Cu1 P1 C41 C42 121.74(11) . . . . ?
C31 P1 C41 C46 72.59(11) . . . . ?
C11 P1 C41 C46 -179.87(10) . . . . ?
Cu1 P1 C41 C46 -57.78(11) . . . . ?
C46 C41 C42 C43 0.7(2) . . . . ?
P1 C41 C42 C43 -178.81(11) . . . . ?
C41 C42 C43 C44 0.2(2) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C46 1.0(2) . . . . ?
C44 C45 C46 C41 -0.1(2) . . . . ?
C42 C41 C46 C45 -0.8(2) . . . . ?
P1 C41 C46 C45 178.77(11) . . . . ?
C61 P2 C51 C56 131.91(11) . . . . ?
C21 P2 C51 C56 -120.56(11) . . . . ?
Cu1 P2 C51 C56 6.98(12) . . . . ?
C61 P2 C51 C52 -51.02(12) . . . . ?
C21 P2 C51 C52 56.51(12) . . . . ?
Cu1 P2 C51 C52 -175.95(9) . . . . ?
C56 C51 C52 C53 -0.8(2) . . . . ?
P2 C51 C52 C53 -177.90(11) . . . . ?
C51 C52 C53 C54 1.8(2) . . . . ?
C52 C53 C54 C55 -1.1(2) . . . . ?
C53 C54 C55 C56 -0.6(2) . . . . ?
C52 C51 C56 C55 -0.9(2) . . . . ?
P2 C51 C56 C55 176.20(10) . . . . ?
C54 C55 C56 C51 1.6(2) . . . . ?
C21 P2 C61 C66 -130.51(11) . . . . ?
C51 P2 C61 C66 -26.61(12) . . . . ?
Cu1 P2 C61 C66 104.52(10) . . . . ?
C21 P2 C61 C62 56.15(12) . . . . ?
C51 P2 C61 C62 160.06(11) . . . . ?
Cu1 P2 C61 C62 -68.82(11) . . . . ?
C66 C61 C62 C63 1.8(2) . . . . ?
P2 C61 C62 C63 175.28(11) . . . . ?
C61 C62 C63 C64 -1.9(2) . . . . ?
C62 C63 C64 C65 0.9(2) . . . . ?
C63 C64 C65 C66 0.1(2) . . . . ?
C64 C65 C66 C61 -0.2(2) . . . . ?
C62 C61 C66 C65 -0.74(19) . . . . ?
P2 C61 C66 C65 -174.11(10) . . . . ?
C112 N1 C101 C102 1.16(18) . . . . ?
Cu1 N1 C101 C102 -177.83(9) . . . . ?
C112 N1 C101 C113 -178.71(11) . . . . ?
Cu1 N1 C101 C113 2.30(17) . . . . ?
N1 C101 C102 C103 2.7(2) . . . . ?
C113 C101 C102 C103 -177.45(12) . . . . ?
C101 C102 C103 C104 -3.4(2) . . . . ?
C102 C103 C104 C112 0.37(19) . . . . ?
C102 C103 C104 C105 -177.09(13) . . . . ?
C103 C104 C105 C106 176.81(13) . . . . ?
C112 C104 C105 C106 -0.6(2) . . . . ?
C104 C105 C106 C107 -0.8(2) . . . . ?
C105 C106 C107 C108 -178.94(13) . . . . ?
C105 C106 C107 C111 -0.1(2) . . . . ?
C111 C107 C108 C109 -2.77(19) . . . . ?
C106 C107 C108 C109 176.11(13) . . . . ?
C107 C108 C109 C110 0.4(2) . . . . ?
C111 N2 C110 C109 -3.01(18) . . . . ?
Cu1 N2 C110 C109 165.28(10) . . . . ?
C111 N2 C110 C114 175.97(11) . . . . ?
Cu1 N2 C110 C114 -15.74(17) . . . . ?
C108 C109 C110 N2 2.6(2) . . . . ?
C108 C109 C110 C114 -176.35(13) . . . . ?
C110 N2 C111 C107 0.48(18) . . . . ?
Cu1 N2 C111 C107 -170.05(10) . . . . ?
C110 N2 C111 C112 -178.28(11) . . . . ?
Cu1 N2 C111 C112 11.19(13) . . . . ?
C108 C107 C111 N2 2.40(18) . . . . ?
C106 C107 C111 N2 -176.51(12) . . . . ?
C108 C107 C111 C112 -178.85(11) . . . . ?
C106 C107 C111 C112 2.24(18) . . . . ?
C101 N1 C112 C104 -4.33(18) . . . . ?
Cu1 N1 C112 C104 174.85(9) . . . . ?
C101 N1 C112 C111 174.07(11) . . . . ?
Cu1 N1 C112 C111 -6.75(13) . . . . ?
C103 C104 C112 N1 3.59(18) . . . . ?
C105 C104 C112 N1 -178.89(12) . . . . ?
C103 C104 C112 C111 -174.80(11) . . . . ?
C105 C104 C112 C111 2.73(18) . . . . ?
N2 C111 C112 N1 -3.18(17) . . . . ?
C107 C111 C112 N1 178.01(11) . . . . ?
N2 C111 C112 C104 175.29(11) . . . . ?
C107 C111 C112 C104 -3.53(18) . . . . ?
