#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:11:19 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304079 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576110.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_1576110
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         'C45 H33 Cu F3 N3 O P2, C H4 O'
_chemical_formula_sum            'C46 H37 Cu F3 N3 O2 P2'
_chemical_formula_weight         846.26
_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
;
2025-05-06 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.1964(10)
_cell_angle_beta                 103.4075(10)
_cell_angle_gamma                103.5722(11)
_cell_formula_units_Z            2
_cell_length_a                   10.67000(13)
_cell_length_b                   12.30491(15)
_cell_length_c                   18.1170(2)
_cell_measurement_reflns_used    49420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7660
_cell_measurement_theta_min      3.4780
_cell_volume                     2215.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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 0.999
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132174
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.373
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024).
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_density_diffrn    1.268
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method methanol/chloroform
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17169
_refine_ls_number_restraints     2842
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+0.6804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14049
_reflns_number_total             17169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1722b_sq
_cod_depositor_comments
'Adding full bibliography for 1576102--1576110.cif.'
_cod_original_cell_volume        2215.79(5)
_cod_database_code               1576110
_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   0.901
_shelx_estimated_absorpt_t_max   0.987
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
Cu1 Cu 0.69431(2) 0.34313(2) 0.28395(2) 0.02203(4) Uani 1 1 d D . . . .
P1 P 0.6041(4) 0.3996(3) 0.17516(17) 0.0167(3) Uani 0.585(12) 1 d D U P A 1
P2 P 0.8329(2) 0.23870(15) 0.26088(14) 0.0144(4) Uani 0.585(12) 1 d D U P A 1
F1 F 0.2590(7) 0.1466(7) 0.4281(5) 0.089(2) Uani 0.544(17) 1 d D U P A 1
F2 F 0.3753(9) 0.2147(9) 0.5405(4) 0.093(2) Uani 0.544(17) 1 d D U P A 1
F3 F 0.4152(7) 0.0772(7) 0.4794(6) 0.086(2) Uani 0.544(17) 1 d D U P A 1
O1 O 0.8858(6) 0.4494(6) 0.1892(3) 0.0186(6) Uani 0.585(12) 1 d D U P A 1
N1 N 0.5909(8) 0.3120(6) 0.3629(3) 0.0292(15) Uani 0.544(17) 1 d D U P A 1
N2 N 0.7959(7) 0.4887(5) 0.3688(4) 0.0254(11) Uani 0.544(17) 1 d D U P A 1
N3 N 0.4925(8) 0.2266(6) 0.3722(4) 0.0323(14) Uani 0.544(17) 1 d D U P A 1
C11 C 0.6786(4) 0.3711(6) 0.0959(3) 0.0166(7) Uani 0.585(12) 1 d D U P A 1
C12 C 0.8182(5) 0.3993(7) 0.1132(3) 0.0210(8) Uani 0.585(12) 1 d D U P A 1
C13 C 0.8863(5) 0.3787(6) 0.0585(3) 0.0229(7) Uani 0.585(12) 1 d D U P A 1
H13 H 0.981212 0.396330 0.072335 0.028 Uiso 0.585(12) 1 calc R U P A 1
C14 C 0.8126(5) 0.3320(4) -0.0166(3) 0.0255(7) Uani 0.585(12) 1 d D U P A 1
H14 H 0.857362 0.319001 -0.054947 0.031 Uiso 0.585(12) 1 calc R U P A 1
C15 C 0.6739(5) 0.3042(4) -0.0362(3) 0.0240(7) Uani 0.585(12) 1 d D U P A 1
H15 H 0.624119 0.271649 -0.087726 0.029 Uiso 0.585(12) 1 calc R U P A 1
C16 C 0.6075(6) 0.3243(6) 0.0199(3) 0.0205(7) Uani 0.585(12) 1 d D U P A 1
H16 H 0.512555 0.305603 0.006054 0.025 Uiso 0.585(12) 1 calc R U P A 1
C21 C 0.9975(4) 0.3278(5) 0.2599(5) 0.0214(11) Uani 0.585(12) 1 d D U P A 1
C22 C 1.0033(4) 0.4218(5) 0.2232(5) 0.0178(7) Uani 0.585(12) 1 d D U P A 1
C23 C 1.1257(6) 0.4996(7) 0.2287(7) 0.0275(12) Uani 0.585(12) 1 d D U P A 1
H23 H 1.127464 0.568555 0.209434 0.033 Uiso 0.585(12) 1 calc R U P A 1
C24 C 1.2445(6) 0.4752(7) 0.2625(7) 0.0287(11) Uani 0.585(12) 1 d D U P A 1
H24 H 1.327582 0.525196 0.263109 0.034 Uiso 0.585(12) 1 calc R U P A 1
C25 C 1.2422(5) 0.3786(9) 0.2952(8) 0.0257(10) Uani 0.585(12) 1 d D U P A 1
H25 H 1.323106 0.360635 0.317246 0.031 Uiso 0.585(12) 1 calc R U P A 1
C26 C 1.1195(6) 0.3082(8) 0.2952(7) 0.0261(12) Uani 0.585(12) 1 d D U P A 1
H26 H 1.118474 0.244201 0.320325 0.031 Uiso 0.585(12) 1 calc R U P A 1
C31 C 0.4246(4) 0.3416(6) 0.1306(4) 0.0193(9) Uani 0.585(12) 1 d D U P A 1
C32 C 0.3519(7) 0.3938(7) 0.0779(6) 0.0315(14) Uani 0.585(12) 1 d D U P A 1
H32 H 0.395032 0.464493 0.066829 0.038 Uiso 0.585(12) 1 calc R U P A 1
C33 C 0.2176(7) 0.3440(8) 0.0415(7) 0.0311(14) Uani 0.585(12) 1 d D U P A 1
H33 H 0.169608 0.379679 0.005098 0.037 Uiso 0.585(12) 1 calc R U P A 1
C34 C 0.1545(8) 0.2425(9) 0.0585(8) 0.0292(12) Uani 0.585(12) 1 d D U P A 1
H34 H 0.063079 0.207371 0.032969 0.035 Uiso 0.585(12) 1 calc R U P A 1
C35 C 0.2230(6) 0.1912(7) 0.1125(5) 0.0236(8) Uani 0.585(12) 1 d D U P A 1
H35 H 0.177843 0.122644 0.125300 0.028 Uiso 0.585(12) 1 calc R U P A 1
C36 C 0.3590(7) 0.2402(6) 0.1482(6) 0.0201(9) Uani 0.585(12) 1 d D U P A 1
H36 H 0.406427 0.204136 0.184586 0.024 Uiso 0.585(12) 1 calc R U P A 1
C41 C 0.6288(9) 0.5528(4) 0.1853(4) 0.0199(9) Uani 0.585(12) 1 d D U P A 1
C42 C 0.6701(9) 0.6183(4) 0.1328(4) 0.0205(7) Uani 0.585(12) 1 d D U P A 1
H42 H 0.688874 0.583223 0.088748 0.025 Uiso 0.585(12) 1 calc R U P A 1
C43 C 0.6840(11) 0.7342(5) 0.1442(4) 0.0287(10) Uani 0.585(12) 1 d D U P A 1
H43 H 0.710162 0.777963 0.107512 0.034 Uiso 0.585(12) 1 calc R U P A 1
C44 C 0.6598(12) 0.7856(5) 0.2087(5) 0.0336(11) Uani 0.585(12) 1 d D U P A 1
H44 H 0.669721 0.865098 0.216698 0.040 Uiso 0.585(12) 1 calc R U P A 1
C45 C 0.6208(12) 0.7214(6) 0.2625(5) 0.0352(12) Uani 0.585(12) 1 d D U P A 1
H45 H 0.604644 0.757398 0.307136 0.042 Uiso 0.585(12) 1 calc R U P A 1
C46 C 0.6055(14) 0.6055(5) 0.2512(5) 0.0228(9) Uani 0.585(12) 1 d D U P A 1
H46 H 0.579368 0.561950 0.288029 0.027 Uiso 0.585(12) 1 calc R U P A 1
C51 C 0.8652(9) 0.1374(6) 0.3248(4) 0.0188(8) Uani 0.585(12) 1 d D U P A 1
C52 C 0.8155(13) 0.1390(8) 0.3882(5) 0.0307(11) Uani 0.585(12) 1 d D U P A 1
H52 H 0.777279 0.198355 0.401272 0.037 Uiso 0.585(12) 1 calc R U P A 1
C53 C 0.8201(13) 0.0546(8) 0.4340(5) 0.0346(13) Uani 0.585(12) 1 d D U P A 1
H53 H 0.781665 0.055094 0.476356 0.042 Uiso 0.585(12) 1 calc R U P A 1
C54 C 0.8800(12) -0.0285(8) 0.4178(5) 0.0297(10) Uani 0.585(12) 1 d D U P A 1
H54 H 0.883636 -0.085551 0.449030 0.036 Uiso 0.585(12) 1 calc R U P A 1
C55 C 0.9353(10) -0.0293(6) 0.3560(4) 0.0296(9) Uani 0.585(12) 1 d D U P A 1
H55 H 0.978575 -0.086135 0.345541 0.036 Uiso 0.585(12) 1 calc R U P A 1
C56 C 0.9280(7) 0.0527(4) 0.3090(3) 0.0222(7) Uani 0.585(12) 1 d D U P A 1
H56 H 0.965522 0.051203 0.266311 0.027 Uiso 0.585(12) 1 calc R U P A 1
C61 C 0.7781(6) 0.1430(7) 0.1677(4) 0.0198(9) Uani 0.585(12) 1 d D U P A 1
C62 C 0.6483(7) 0.0716(9) 0.1479(6) 0.0271(13) Uani 0.585(12) 1 d D U P A 1
H62 H 0.590249 0.081921 0.179035 0.033 Uiso 0.585(12) 1 calc R U P A 1
C63 C 0.6015(8) -0.0143(9) 0.0837(6) 0.0280(12) Uani 0.585(12) 1 d D U P A 1
H63 H 0.511840 -0.060068 0.070379 0.034 Uiso 0.585(12) 1 calc R U P A 1
C64 C 0.6868(7) -0.0325(6) 0.0392(4) 0.0277(10) Uani 0.585(12) 1 d D U P A 1
H64 H 0.655688 -0.090729 -0.004820 0.033 Uiso 0.585(12) 1 calc R U P A 1
C65 C 0.8174(6) 0.0346(5) 0.0594(3) 0.0277(9) Uani 0.585(12) 1 d D U P A 1
H65 H 0.875864 0.022289 0.028889 0.033 Uiso 0.585(12) 1 calc R U P A 1
C66 C 0.8640(8) 0.1204(9) 0.1242(4) 0.0255(10) Uani 0.585(12) 1 d D U P A 1
H66 H 0.954939 0.163734 0.138686 0.031 Uiso 0.585(12) 1 calc R U P A 1
C101 C 0.4786(9) 0.2561(8) 0.4432(4) 0.0387(15) Uani 0.544(17) 1 d D U P A 1
C102 C 0.5631(10) 0.3593(8) 0.4797(4) 0.0391(14) Uani 0.544(17) 1 d D U P A 1
H102 H 0.569638 0.399926 0.528722 0.047 Uiso 0.544(17) 1 calc R U P A 1
C103 C 0.6379(10) 0.3911(7) 0.4276(4) 0.0295(12) Uani 0.544(17) 1 d D U P A 1
C104 C 0.7421(8) 0.4931(7) 0.4295(4) 0.0289(11) Uani 0.544(17) 1 d D U P A 1
C105 C 0.7858(8) 0.5844(6) 0.4903(4) 0.0396(12) Uani 0.544(17) 1 d D U P A 1
H105 H 0.744156 0.584379 0.531324 0.047 Uiso 0.544(17) 1 calc R U P A 1
C106 C 0.8900(6) 0.6744(5) 0.4901(4) 0.0403(11) Uani 0.544(17) 1 d D U P A 1
H106 H 0.923632 0.736587 0.531588 0.048 Uiso 0.544(17) 1 calc R U P A 1
C107 C 0.9450(7) 0.6723(5) 0.4279(4) 0.0337(10) Uani 0.544(17) 1 d D U P A 1
H107 H 1.017346 0.733232 0.426324 0.040 Uiso 0.544(17) 1 calc R U P A 1
C108 C 0.8932(9) 0.5804(6) 0.3680(5) 0.0272(11) Uani 0.544(17) 1 d D U P A 1
H108 H 0.928131 0.582235 0.324268 0.033 Uiso 0.544(17) 1 calc R U P A 1
C109 C 0.3828(7) 0.1740(7) 0.4713(4) 0.0551(17) Uani 0.544(17) 1 d D U P A 1
P1' P 0.6098(5) 0.4098(5) 0.1795(3) 0.0245(8) Uani 0.415(12) 1 d D U P A 2
P2' P 0.8307(4) 0.2393(3) 0.2638(2) 0.0317(9) Uani 0.415(12) 1 d D U P A 2
F1' F 0.2485(6) 0.1455(6) 0.4286(4) 0.0474(13) Uani 0.456(17) 1 d D U P A 2
F2' F 0.3893(9) 0.1836(10) 0.5399(3) 0.079(2) Uani 0.456(17) 1 d D U P A 2
F3' F 0.3868(10) 0.0501(6) 0.4531(6) 0.079(2) Uani 0.456(17) 1 d D U P A 2
O1' O 0.8985(9) 0.4554(10) 0.2015(5) 0.0279(13) Uani 0.415(12) 1 d D U P A 2
N1' N 0.5835(8) 0.3044(6) 0.3594(4) 0.0233(15) Uani 0.456(17) 1 d D U P A 2
N2' N 0.7931(8) 0.4820(7) 0.3743(4) 0.0277(15) Uani 0.456(17) 1 d D U P A 2
N3' N 0.4876(10) 0.2152(8) 0.3658(5) 0.0277(13) Uani 0.456(17) 1 d D U P A 2
C11' C 0.6931(7) 0.3899(10) 0.1032(4) 0.0245(15) Uani 0.415(12) 1 d D U P A 2
C12' C 0.8320(7) 0.4118(11) 0.1243(5) 0.0239(14) Uani 0.415(12) 1 d D U P A 2
C13' C 0.9010(9) 0.4028(10) 0.0686(5) 0.0362(19) Uani 0.415(12) 1 d D U P A 2
H13' H 0.995972 0.424989 0.082649 0.043 Uiso 0.415(12) 1 calc R U P A 2
C14' C 0.8305(9) 0.3613(10) -0.0076(5) 0.0451(19) Uani 0.415(12) 1 d D U P A 2
H14' H 0.877586 0.353239 -0.045531 0.054 Uiso 0.415(12) 1 calc R U P A 2
C15' C 0.6920(9) 0.3314(10) -0.0290(5) 0.0437(19) Uani 0.415(12) 1 d D U P A 2
H15' H 0.643878 0.301210 -0.081115 0.052 Uiso 0.415(12) 1 calc R U P A 2
C16' C 0.6238(8) 0.3463(10) 0.0268(4) 0.0322(18) Uani 0.415(12) 1 d D U P A 2
H16' H 0.528767 0.326276 0.012315 0.039 Uiso 0.415(12) 1 calc R U P A 2
C21' C 0.9988(6) 0.3196(7) 0.2628(7) 0.0216(16) Uani 0.415(12) 1 d D U P A 2
C22' C 1.0131(7) 0.4196(9) 0.2322(8) 0.0304(18) Uani 0.415(12) 1 d D U P A 2
C23' C 1.1354(8) 0.4839(10) 0.2265(10) 0.0288(16) Uani 0.415(12) 1 d D U P A 2
H23' H 1.140619 0.545077 0.198505 0.035 Uiso 0.415(12) 1 calc R U P A 2
C24' C 1.2497(8) 0.4552(10) 0.2631(10) 0.0296(16) Uani 0.415(12) 1 d D U P A 2
H24' H 1.335324 0.501161 0.264108 0.035 Uiso 0.415(12) 1 calc R U P A 2
C25' C 1.2400(8) 0.3608(13) 0.2980(12) 0.0283(17) Uani 0.415(12) 1 d D U P A 2
H25' H 1.319138 0.342302 0.322826 0.034 Uiso 0.415(12) 1 calc R U P A 2
C26' C 1.1164(6) 0.2922(11) 0.2973(9) 0.0182(12) Uani 0.415(12) 1 d D U P A 2
H26' H 1.111368 0.226167 0.320450 0.022 Uiso 0.415(12) 1 calc R U P A 2
C31' C 0.4328(7) 0.3543(9) 0.1286(7) 0.0214(14) Uani 0.415(12) 1 d D U P A 2
C32' C 0.3620(7) 0.4131(10) 0.0799(7) 0.0206(11) Uani 0.415(12) 1 d D U P A 2
H32' H 0.406751 0.484965 0.071064 0.025 Uiso 0.415(12) 1 calc R U P A 2
C33' C 0.2268(9) 0.3670(10) 0.0445(9) 0.0264(14) Uani 0.415(12) 1 d D U P A 2
H33' H 0.178809 0.408492 0.012754 0.032 Uiso 0.415(12) 1 calc R U P A 2
C34' C 0.1616(11) 0.2617(13) 0.0549(12) 0.0298(16) Uani 0.415(12) 1 d D U P A 2
H34' H 0.069453 0.229586 0.029637 0.036 Uiso 0.415(12) 1 calc R U P A 2
C35' C 0.2316(10) 0.2029(11) 0.1024(8) 0.0333(18) Uani 0.415(12) 1 d D U P A 2
H35' H 0.187132 0.129685 0.109277 0.040 Uiso 0.415(12) 1 calc R U P A 2
C36' C 0.3660(10) 0.2496(10) 0.1403(9) 0.0258(17) Uani 0.415(12) 1 d D U P A 2
H36' H 0.412096 0.209493 0.174245 0.031 Uiso 0.415(12) 1 calc R U P A 2
C41' C 0.6303(12) 0.5630(5) 0.1962(5) 0.0214(13) Uani 0.415(12) 1 d D U P A 2
C42' C 0.6702(15) 0.6326(7) 0.1451(6) 0.0350(17) Uani 0.415(12) 1 d D U P A 2
H42' H 0.685013 0.599636 0.099064 0.042 Uiso 0.415(12) 1 calc R U P A 2
C43' C 0.6885(17) 0.7484(7) 0.1603(7) 0.0376(19) Uani 0.415(12) 1 d D U P A 2
H43' H 0.719683 0.794377 0.125939 0.045 Uiso 0.415(12) 1 calc R U P A 2
C44' C 0.6624(16) 0.7974(8) 0.2240(7) 0.0351(17) Uani 0.415(12) 1 d D U P A 2
H44' H 0.673191 0.877008 0.233361 0.042 Uiso 0.415(12) 1 calc R U P A 2
C45' C 0.6198(15) 0.7308(7) 0.2754(6) 0.0285(14) Uani 0.415(12) 1 d D U P A 2
H45' H 0.599599 0.764246 0.319386 0.034 Uiso 0.415(12) 1 calc R U P A 2
C46' C 0.607(2) 0.6149(8) 0.2619(7) 0.0277(16) Uani 0.415(12) 1 d D U P A 2
H46' H 0.581585 0.570145 0.298269 0.033 Uiso 0.415(12) 1 calc R U P A 2
C51' C 0.8564(14) 0.1418(9) 0.3327(6) 0.0301(17) Uani 0.415(12) 1 d D U P A 2
C52' C 0.8085(16) 0.1517(11) 0.3960(7) 0.0264(14) Uani 0.415(12) 1 d D U P A 2
H52' H 0.769107 0.211462 0.406058 0.032 Uiso 0.415(12) 1 calc R U P A 2
C53' C 0.8182(15) 0.0727(10) 0.4462(6) 0.0319(16) Uani 0.415(12) 1 d D U P A 2
H53' H 0.788928 0.081218 0.491634 0.038 Uiso 0.415(12) 1 calc R U P A 2
C54' C 0.8691(18) -0.0157(11) 0.4300(8) 0.037(2) Uani 0.415(12) 1 d D U P A 2
H54' H 0.872587 -0.069665 0.463614 0.044 Uiso 0.415(12) 1 calc R U P A 2
C55' C 0.9156(15) -0.0282(10) 0.3656(7) 0.041(2) Uani 0.415(12) 1 d D U P A 2
H55' H 0.953618 -0.088836 0.355411 0.050 Uiso 0.415(12) 1 calc R U P A 2
C56' C 0.9059(12) 0.0498(8) 0.3156(6) 0.041(2) Uani 0.415(12) 1 d D U P A 2
H56' H 0.933327 0.040058 0.269599 0.049 Uiso 0.415(12) 1 calc R U P A 2
C61' C 0.7720(9) 0.1378(10) 0.1737(5) 0.0249(17) Uani 0.415(12) 1 d D U P A 2
C62' C 0.6371(9) 0.0771(12) 0.1529(7) 0.0209(13) Uani 0.415(12) 1 d D U P A 2
H62' H 0.579536 0.091765 0.183402 0.025 Uiso 0.415(12) 1 calc R U P A 2
C63' C 0.5892(12) -0.0047(14) 0.0871(8) 0.0300(18) Uani 0.415(12) 1 d D U P A 2
H63' H 0.500392 -0.052001 0.075126 0.036 Uiso 0.415(12) 1 calc R U P A 2
C64' C 0.6689(10) -0.0186(9) 0.0384(7) 0.0314(16) Uani 0.415(12) 1 d D U P A 2
H64' H 0.634401 -0.075407 -0.006494 0.038 Uiso 0.415(12) 1 calc R U P A 2
C65' C 0.7980(10) 0.0494(9) 0.0545(5) 0.0369(17) Uani 0.415(12) 1 d D U P A 2
H65' H 0.851197 0.042267 0.019806 0.044 Uiso 0.415(12) 1 calc R U P A 2
C66' C 0.8494(11) 0.1288(14) 0.1226(8) 0.035(2) Uani 0.415(12) 1 d D U P A 2
H66' H 0.937718 0.176898 0.133951 0.042 Uiso 0.415(12) 1 calc R U P A 2
C201 C 0.4709(11) 0.2369(8) 0.4370(5) 0.0307(12) Uani 0.456(17) 1 d D U P A 2
C202 C 0.5558(13) 0.3372(10) 0.4783(5) 0.0401(17) Uani 0.456(17) 1 d D U P A 2
H202 H 0.566396 0.369550 0.530157 0.048 Uiso 0.456(17) 1 calc R U P A 2
C203 C 0.6236(13) 0.3808(9) 0.4258(5) 0.0326(15) Uani 0.456(17) 1 d D U P A 2
C204 C 0.7404(10) 0.4759(8) 0.4348(5) 0.0307(16) Uani 0.456(17) 1 d D U P A 2
C205 C 0.7925(10) 0.5612(9) 0.4996(5) 0.049(2) Uani 0.456(17) 1 d D U P A 2
H205 H 0.754578 0.558096 0.542102 0.058 Uiso 0.456(17) 1 calc R U P A 2
C206 C 0.8994(11) 0.6499(9) 0.5010(6) 0.063(3) Uani 0.456(17) 1 d D U P A 2
H206 H 0.935516 0.708340 0.544912 0.076 Uiso 0.456(17) 1 calc R U P A 2
C207 C 0.9549(10) 0.6550(8) 0.4392(6) 0.054(2) Uani 0.456(17) 1 d D U P A 2
H207 H 1.028153 0.716466 0.439560 0.064 Uiso 0.456(17) 1 calc R U P A 2
C208 C 0.9000(11) 0.5676(8) 0.3771(6) 0.033(2) Uani 0.456(17) 1 d D U P A 2
H208 H 0.938962 0.567838 0.334968 0.039 Uiso 0.456(17) 1 calc R U P A 2
C209 C 0.3737(7) 0.1549(6) 0.4647(4) 0.0373(13) Uani 0.456(17) 1 d D U P A 2
O1S O 0.39358(17) 0.03251(12) 0.25834(10) 0.0675(4) Uani 1 1 d . U . . .
H1S H 0.402072 0.086832 0.293092 0.101 Uiso 1 1 calc DR U . . .
C2S C 0.4577(3) -0.0470(2) 0.2907(2) 0.1014(11) Uani 1 1 d . U . . .
H2SA H 0.421307 -0.121002 0.256678 0.152 Uiso 1 1 calc R U . . .
H2SB H 0.442007 -0.054221 0.341317 0.152 Uiso 1 1 calc R U . . .
H2SC H 0.554070 -0.020709 0.296235 0.152 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' Cu1 N2' 80.4(2) . . ?
N1 Cu1 N2 80.6(2) . . ?
N1' Cu1 P2' 119.2(3) . . ?
N2' Cu1 P2' 111.1(3) . . ?
N1' Cu1 P1' 119.7(3) . . ?
N2' Cu1 P1' 108.3(3) . . ?
P2' Cu1 P1' 112.52(19) . . ?
N1 Cu1 P1 120.7(3) . . ?
N2 Cu1 P1 108.4(3) . . ?
N1 Cu1 P2 121.2(3) . . ?
N2 Cu1 P2 111.7(2) . . ?
P1 Cu1 P2 109.47(11) . . ?
C41 P1 C31 103.8(3) . . ?
C41 P1 C11 101.9(3) . . ?
C31 P1 C11 103.2(3) . . ?
C41 P1 Cu1 113.4(3) . . ?
C31 P1 Cu1 118.3(2) . . ?
C11 P1 Cu1 114.3(2) . . ?
C51 P2 C61 99.4(3) . . ?
C51 P2 C21 106.7(3) . . ?
C61 P2 C21 103.1(3) . . ?
C51 P2 Cu1 117.5(2) . . ?
C61 P2 Cu1 116.1(3) . . ?
C21 P2 Cu1 112.2(2) . . ?
C12 O1 C22 118.3(5) . . ?
C103 N1 N3 109.3(4) . . ?
C103 N1 Cu1 113.4(3) . . ?
N3 N1 Cu1 137.0(4) . . ?
C108 N2 C104 116.5(4) . . ?
C108 N2 Cu1 130.5(4) . . ?
C104 N2 Cu1 112.6(3) . . ?
C101 N3 N1 105.9(4) . . ?
C16 C11 C12 117.4(3) . . ?
C16 C11 P1 125.4(3) . . ?
C12 C11 P1 117.2(3) . . ?
O1 C12 C13 121.8(4) . . ?
O1 C12 C11 115.7(4) . . ?
C13 C12 C11 122.5(4) . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.0(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C22 C21 C26 116.9(4) . . ?
C22 C21 P2 119.1(3) . . ?
C26 C21 P2 124.0(4) . . ?
C21 C22 O1 120.2(4) . . ?
C21 C22 C23 121.1(4) . . ?
O1 C22 C23 118.1(4) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 122.7(5) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 P1 118.8(4) . . ?
C32 C31 P1 122.5(4) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.1(5) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 C46 119.4(4) . . ?
C42 C41 P1 124.3(4) . . ?
C46 C41 P1 116.3(4) . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C52 C51 C56 118.6(4) . . ?
C52 C51 P2 117.8(4) . . ?
C56 C51 P2 123.5(3) . . ?
C51 C52 C53 121.1(5) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.9(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 119.9(4) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
C66 C61 C62 117.7(4) . . ?
C66 C61 P2 124.2(4) . . ?
C62 C61 P2 116.7(4) . . ?
C63 C62 C61 121.8(5) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C62 119.5(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 119.7(5) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 120.5(4) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
N3 C101 C102 112.2(4) . . ?
N3 C101 C109 117.8(5) . . ?
C102 C101 C109 129.9(5) . . ?
C101 C102 C103 103.5(4) . . ?
C101 C102 H102 128.2 . . ?
C103 C102 H102 128.2 . . ?
N1 C103 C102 108.9(4) . . ?
N1 C103 C104 118.8(4) . . ?
C102 C103 C104 132.1(4) . . ?
N2 C104 C105 123.4(4) . . ?
N2 C104 C103 114.0(4) . . ?
C105 C104 C103 122.5(4) . . ?
C106 C105 C104 119.0(5) . . ?
C106 C105 H105 120.5 . . ?
C104 C105 H105 120.5 . . ?
C105 C106 C107 118.5(5) . . ?
C105 C106 H106 120.7 . . ?
C107 C106 H106 120.7 . . ?
C106 C107 C108 119.4(5) . . ?
C106 C107 H107 120.3 . . ?
C108 C107 H107 120.3 . . ?
N2 C108 C107 123.1(5) . . ?
N2 C108 H108 118.5 . . ?
C107 C108 H108 118.5 . . ?
F1 C109 F2 104.6(6) . . ?
F1 C109 F3 106.6(6) . . ?
F2 C109 F3 104.6(6) . . ?
F1 C109 C101 114.4(6) . . ?
F2 C109 C101 111.8(6) . . ?
F3 C109 C101 113.9(6) . . ?
C31' P1' C41' 102.4(5) . . ?
C31' P1' C11' 102.8(5) . . ?
C41' P1' C11' 103.2(4) . . ?
C31' P1' Cu1 119.9(4) . . ?
C41' P1' Cu1 113.9(4) . . ?
C11' P1' Cu1 112.5(4) . . ?
C61' P2' C21' 103.9(4) . . ?
C61' P2' C51' 99.6(5) . . ?
C21' P2' C51' 105.9(5) . . ?
C61' P2' Cu1 115.5(4) . . ?
C21' P2' Cu1 115.4(3) . . ?
C51' P2' Cu1 114.6(3) . . ?
C12' O1' C22' 116.4(8) . . ?
N3' N1' C203 108.8(4) . . ?
N3' N1' Cu1 136.8(4) . . ?
C203 N1' Cu1 113.9(4) . . ?
C204 N2' C208 120.3(5) . . ?
C204 N2' Cu1 112.2(4) . . ?
C208 N2' Cu1 127.4(5) . . ?
N1' N3' C201 106.5(5) . . ?
C16' C11' C12' 118.8(5) . . ?
C16' C11' P1' 123.1(5) . . ?
C12' C11' P1' 118.0(4) . . ?
C13' C12' O1' 121.8(6) . . ?
C13' C12' C11' 120.5(6) . . ?
O1' C12' C11' 117.3(5) . . ?
C14' C13' C12' 119.7(6) . . ?
C14' C13' H13' 120.1 . . ?
C12' C13' H13' 120.1 . . ?
C13' C14' C15' 120.6(6) . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' H14' 119.7 . . ?
C14' C15' C16' 119.3(6) . . ?
C14' C15' H15' 120.4 . . ?
C16' C15' H15' 120.4 . . ?
C11' C16' C15' 120.8(6) . . ?
C11' C16' H16' 119.6 . . ?
C15' C16' H16' 119.6 . . ?
C22' C21' C26' 117.0(5) . . ?
C22' C21' P2' 118.9(5) . . ?
C26' C21' P2' 123.8(5) . . ?
C23' C22' C21' 123.0(6) . . ?
C23' C22' O1' 117.5(7) . . ?
C21' C22' O1' 119.3(7) . . ?
C24' C23' C22' 117.5(7) . . ?
C24' C23' H23' 121.2 . . ?
C22' C23' H23' 121.2 . . ?
C25' C24' C23' 120.6(7) . . ?
C25' C24' H24' 119.7 . . ?
C23' C24' H24' 119.7 . . ?
C24' C25' C26' 120.9(7) . . ?
C24' C25' H25' 119.6 . . ?
C26' C25' H25' 119.6 . . ?
C25' C26' C21' 120.4(7) . . ?
C25' C26' H26' 119.8 . . ?
C21' C26' H26' 119.8 . . ?
C36' C31' C32' 119.0(6) . . ?
C36' C31' P1' 117.7(5) . . ?
C32' C31' P1' 123.4(5) . . ?
C33' C32' C31' 120.3(6) . . ?
C33' C32' H32' 119.9 . . ?
C31' C32' H32' 119.9 . . ?
C34' C33' C32' 120.5(7) . . ?
C34' C33' H33' 119.7 . . ?
C32' C33' H33' 119.7 . . ?
C33' C34' C35' 119.4(7) . . ?
C33' C34' H34' 120.3 . . ?
C35' C34' H34' 120.3 . . ?
C34' C35' C36' 120.8(7) . . ?
C34' C35' H35' 119.6 . . ?
C36' C35' H35' 119.6 . . ?
C31' C36' C35' 120.1(7) . . ?
C31' C36' H36' 120.0 . . ?
C35' C36' H36' 120.0 . . ?
C46' C41' C42' 117.3(5) . . ?
C46' C41' P1' 120.2(5) . . ?
C42' C41' P1' 122.5(5) . . ?
C43' C42' C41' 121.2(6) . . ?
C43' C42' H42' 119.4 . . ?
C41' C42' H42' 119.4 . . ?
C44' C43' C42' 120.7(7) . . ?
C44' C43' H43' 119.6 . . ?
C42' C43' H43' 119.6 . . ?
C43' C44' C45' 119.8(7) . . ?
C43' C44' H44' 120.1 . . ?
C45' C44' H44' 120.1 . . ?
C44' C45' C46' 119.6(7) . . ?
C44' C45' H45' 120.2 . . ?
C46' C45' H45' 120.2 . . ?
C45' C46' C41' 121.4(7) . . ?
C45' C46' H46' 119.3 . . ?
C41' C46' H46' 119.3 . . ?
C52' C51' C56' 119.9(6) . . ?
C52' C51' P2' 118.5(5) . . ?
C56' C51' P2' 121.0(6) . . ?
C51' C52' C53' 119.4(6) . . ?
C51' C52' H52' 120.3 . . ?
C53' C52' H52' 120.3 . . ?
C54' C53' C52' 120.4(7) . . ?
C54' C53' H53' 119.8 . . ?
C52' C53' H53' 119.8 . . ?
C53' C54' C55' 121.0(7) . . ?
C53' C54' H54' 119.5 . . ?
C55' C54' H54' 119.5 . . ?
C54' C55' C56' 118.8(7) . . ?
C54' C55' H55' 120.6 . . ?
C56' C55' H55' 120.6 . . ?
C51' C56' C55' 120.4(6) . . ?
C51' C56' H56' 119.8 . . ?
C55' C56' H56' 119.8 . . ?
C66' C61' C62' 119.8(6) . . ?
C66' C61' P2' 123.3(6) . . ?
C62' C61' P2' 116.4(5) . . ?
C63' C62' C61' 118.7(7) . . ?
C63' C62' H62' 120.7 . . ?
C61' C62' H62' 120.7 . . ?
C64' C63' C62' 120.9(7) . . ?
C64' C63' H63' 119.5 . . ?
C62' C63' H63' 119.5 . . ?
C65' C64' C63' 120.5(7) . . ?
C65' C64' H64' 119.8 . . ?
C63' C64' H64' 119.8 . . ?
C64' C65' C66' 119.1(7) . . ?
C64' C65' H65' 120.5 . . ?
C66' C65' H65' 120.5 . . ?
C61' C66' C65' 120.3(7) . . ?
C61' C66' H66' 119.9 . . ?
C65' C66' H66' 119.9 . . ?
N3' C201 C202 112.1(5) . . ?
N3' C201 C209 121.3(5) . . ?
C202 C201 C209 126.5(6) . . ?
C201 C202 C203 103.3(5) . . ?
C201 C202 H202 128.3 . . ?
C203 C202 H202 128.3 . . ?
N1' C203 C202 109.1(5) . . ?
N1' C203 C204 117.2(5) . . ?
C202 C203 C204 132.3(6) . . ?
N2' C204 C205 120.1(5) . . ?
N2' C204 C203 116.2(5) . . ?
C205 C204 C203 123.6(5) . . ?
C206 C205 C204 119.1(6) . . ?
C206 C205 H205 120.4 . . ?
C204 C205 H205 120.4 . . ?
C205 C206 C207 120.7(6) . . ?
C205 C206 H206 119.6 . . ?
C207 C206 H206 119.6 . . ?
C208 C207 C206 117.6(6) . . ?
C208 C207 H207 121.2 . . ?
C206 C207 H207 121.2 . . ?
N2' C208 C207 122.1(6) . . ?
N2' C208 H208 119.0 . . ?
C207 C208 H208 119.0 . . ?
F1' C209 F3' 104.5(6) . . ?
F1' C209 F2' 108.3(5) . . ?
F3' C209 F2' 107.1(6) . . ?
F1' C209 C201 112.9(6) . . ?
F3' C209 C201 112.3(5) . . ?
F2' C209 C201 111.3(6) . . ?
C2S O1S H1S 109.5 . . ?
O1S C2S H2SA 109.5 . . ?
O1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O1S 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 2.015(4) . ?
Cu1 N1' 2.030(4) . ?
Cu1 N2' 2.112(4) . ?
Cu1 N2 2.114(4) . ?
Cu1 P2' 2.214(3) . ?
Cu1 P1' 2.226(4) . ?
Cu1 P1 2.241(3) . ?
Cu1 P2 2.2531(17) . ?
P1 C41 1.824(4) . ?
P1 C31 1.830(4) . ?
P1 C11 1.835(3) . ?
P2 C51 1.828(3) . ?
P2 C61 1.835(3) . ?
P2 C21 1.844(3) . ?
F1 C109 1.313(5) . ?
F2 C109 1.327(6) . ?
F3 C109 1.330(6) . ?
O1 C12 1.393(4) . ?
O1 C22 1.398(4) . ?
N1 C103 1.351(5) . ?
N1 N3 1.356(4) . ?
N2 C108 1.347(5) . ?
N2 C104 1.354(5) . ?
N3 C101 1.350(5) . ?
C11 C16 1.393(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.402(4) . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.388(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.398(5) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.373(5) . ?
C51 C56 1.404(4) . ?
C52 C53 1.400(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.396(5) . ?
C61 C62 1.396(5) . ?
C62 C63 1.391(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.399(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C101 C102 1.367(5) . ?
C101 C109 1.480(5) . ?
C102 C103 1.401(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.460(5) . ?
C104 C105 1.394(5) . ?
C105 C106 1.374(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.385(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.389(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
P1' C31' 1.826(5) . ?
P1' C41' 1.829(5) . ?
P1' C11' 1.832(5) . ?
P2' C61' 1.827(5) . ?
P2' C21' 1.839(5) . ?
P2' C51' 1.842(5) . ?
F1' C209 1.317(5) . ?
F2' C209 1.330(5) . ?
F3' C209 1.329(6) . ?
O1' C12' 1.394(6) . ?
O1' C22' 1.410(6) . ?
N1' N3' 1.349(5) . ?
N1' C203 1.357(5) . ?
N2' C204 1.344(5) . ?
N2' C208 1.346(6) . ?
N3' C201 1.350(5) . ?
C11' C16' 1.390(6) . ?
C11' C12' 1.394(5) . ?
C12' C13' 1.390(6) . ?
C13' C14' 1.384(6) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.385(6) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.396(6) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C21' C22' 1.393(6) . ?
C21' C26' 1.400(5) . ?
C22' C23' 1.392(6) . ?
C23' C24' 1.389(6) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.375(6) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.386(6) . ?
C25' H25' 0.9500 . ?
C26' H26' 0.9500 . ?
C31' C36' 1.383(6) . ?
C31' C32' 1.399(6) . ?
C32' C33' 1.387(6) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.374(6) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.383(6) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.389(6) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
C41' C46' 1.391(6) . ?
C41' C42' 1.398(6) . ?
C42' C43' 1.379(6) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.361(6) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.389(6) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.389(6) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
C51' C52' 1.364(6) . ?
C51' C56' 1.392(6) . ?
C52' C53' 1.406(5) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.359(7) . ?
C53' H53' 0.9500 . ?
C54' C55' 1.378(7) . ?
C54' H54' 0.9500 . ?
C55' C56' 1.393(6) . ?
C55' H55' 0.9500 . ?
C56' H56' 0.9500 . ?
C61' C66' 1.389(7) . ?
C61' C62' 1.397(6) . ?
C62' C63' 1.384(6) . ?
C62' H62' 0.9500 . ?
C63' C64' 1.383(6) . ?
C63' H63' 0.9500 . ?
C64' C65' 1.379(6) . ?
C64' H64' 0.9500 . ?
C65' C66' 1.397(6) . ?
C65' H65' 0.9500 . ?
C66' H66' 0.9500 . ?
C201 C202 1.365(6) . ?
C201 C209 1.485(5) . ?
C202 C203 1.402(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.458(6) . ?
C204 C205 1.395(5) . ?
C205 C206 1.374(6) . ?
C205 H205 0.9500 . ?
C206 C207 1.383(6) . ?
C206 H206 0.9500 . ?
C207 C208 1.380(6) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
O1S C2S 1.422(3) . ?
O1S H1S 0.8400 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
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
O1S H1S N3^a 0.84 2.00 2.796(7) 158.4 . yes
O1S H1S N3'^b 0.84 1.84 2.635(8) 157.6 . 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
C103 N1 N3 C101 1.2(13) . . . . ?
Cu1 N1 N3 C101 173.8(9) . . . . ?
C41 P1 C11 C16 -103.0(7) . . . . ?
C31 P1 C11 C16 4.4(7) . . . . ?
Cu1 P1 C11 C16 134.2(6) . . . . ?
C41 P1 C11 C12 76.7(7) . . . . ?
C31 P1 C11 C12 -175.8(6) . . . . ?
Cu1 P1 C11 C12 -46.0(7) . . . . ?
C22 O1 C12 C13 -36.6(11) . . . . ?
C22 O1 C12 C11 143.3(7) . . . . ?
C16 C11 C12 O1 177.9(7) . . . . ?
P1 C11 C12 O1 -1.8(10) . . . . ?
C16 C11 C12 C13 -2.2(12) . . . . ?
P1 C11 C12 C13 178.1(7) . . . . ?
O1 C12 C13 C14 -177.9(7) . . . . ?
C11 C12 C13 C14 2.2(12) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C12 C11 C16 C15 1.3(10) . . . . ?
P1 C11 C16 C15 -179.0(5) . . . . ?
C14 C15 C16 C11 -0.5(9) . . . . ?
C51 P2 C21 C22 -172.1(7) . . . . ?
C61 P2 C21 C22 83.6(8) . . . . ?
Cu1 P2 C21 C22 -42.1(8) . . . . ?
C51 P2 C21 C26 6.7(10) . . . . ?
C61 P2 C21 C26 -97.5(10) . . . . ?
Cu1 P2 C21 C26 136.7(9) . . . . ?
C26 C21 C22 O1 -177.4(9) . . . . ?
P2 C21 C22 O1 1.5(11) . . . . ?
C26 C21 C22 C23 -6.6(15) . . . . ?
P2 C21 C22 C23 172.3(8) . . . . ?
C12 O1 C22 C21 -87.5(10) . . . . ?
C12 O1 C22 C23 101.4(10) . . . . ?
C21 C22 C23 C24 8.7(16) . . . . ?
O1 C22 C23 C24 179.7(9) . . . . ?
C22 C23 C24 C25 -4.4(18) . . . . ?
C23 C24 C25 C26 -1.6(19) . . . . ?
C24 C25 C26 C21 4(2) . . . . ?
C22 C21 C26 C25 0.6(18) . . . . ?
P2 C21 C26 C25 -178.3(10) . . . . ?
C41 P1 C31 C36 -148.0(8) . . . . ?
C11 P1 C31 C36 105.9(8) . . . . ?
Cu1 P1 C31 C36 -21.4(9) . . . . ?
C41 P1 C31 C32 33.8(10) . . . . ?
C11 P1 C31 C32 -72.3(9) . . . . ?
Cu1 P1 C31 C32 160.5(8) . . . . ?
C36 C31 C32 C33 -2.2(17) . . . . ?
P1 C31 C32 C33 175.9(9) . . . . ?
C31 C32 C33 C34 1.1(19) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -2.4(19) . . . . ?
C32 C31 C36 C35 1.1(16) . . . . ?
P1 C31 C36 C35 -177.2(8) . . . . ?
C34 C35 C36 C31 1.2(17) . . . . ?
C31 P1 C41 C42 -96.0(8) . . . . ?
C11 P1 C41 C42 11.0(8) . . . . ?
Cu1 P1 C41 C42 134.3(7) . . . . ?
C31 P1 C41 C46 84.8(9) . . . . ?
C11 P1 C41 C46 -168.2(8) . . . . ?
Cu1 P1 C41 C46 -44.9(9) . . . . ?
C46 C41 C42 C43 -2.1(14) . . . . ?
P1 C41 C42 C43 178.8(8) . . . . ?
C41 C42 C43 C44 1.5(14) . . . . ?
C42 C43 C44 C45 -0.3(15) . . . . ?
C43 C44 C45 C46 -0.3(17) . . . . ?
C44 C45 C46 C41 -0.3(18) . . . . ?
C42 C41 C46 C45 1.5(16) . . . . ?
P1 C41 C46 C45 -179.3(10) . . . . ?
C61 P2 C51 C52 -133.2(9) . . . . ?
C21 P2 C51 C52 119.9(9) . . . . ?
Cu1 P2 C51 C52 -7.0(10) . . . . ?
C61 P2 C51 C56 41.4(8) . . . . ?
C21 P2 C51 C56 -65.5(8) . . . . ?
Cu1 P2 C51 C56 167.6(6) . . . . ?
C56 C51 C52 C53 -3.6(16) . . . . ?
P2 C51 C52 C53 171.3(10) . . . . ?
C51 C52 C53 C54 2.8(18) . . . . ?
C52 C53 C54 C55 -0.3(17) . . . . ?
C53 C54 C55 C56 -1.4(16) . . . . ?
C54 C55 C56 C51 0.6(13) . . . . ?
C52 C51 C56 C55 1.9(13) . . . . ?
P2 C51 C56 C55 -172.7(7) . . . . ?
C51 P2 C61 C66 -89.5(10) . . . . ?
C21 P2 C61 C66 20.2(11) . . . . ?
Cu1 P2 C61 C66 143.4(9) . . . . ?
C51 P2 C61 C62 76.7(10) . . . . ?
C21 P2 C61 C62 -173.6(9) . . . . ?
Cu1 P2 C61 C62 -50.4(10) . . . . ?
C66 C61 C62 C63 -4.6(19) . . . . ?
P2 C61 C62 C63 -171.7(11) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C62 C63 C64 C65 0.2(17) . . . . ?
C63 C64 C65 C66 0.1(13) . . . . ?
C62 C61 C66 C65 4.9(17) . . . . ?
P2 C61 C66 C65 170.9(8) . . . . ?
C64 C65 C66 C61 -2.7(15) . . . . ?
N1 N3 C101 C102 1.3(13) . . . . ?
N1 N3 C101 C109 -176.1(9) . . . . ?
N3 C101 C102 C103 -3.0(14) . . . . ?
C109 C101 C102 C103 174.0(11) . . . . ?
N3 N1 C103 C102 -3.1(14) . . . . ?
Cu1 N1 C103 C102 -177.6(9) . . . . ?
N3 N1 C103 C104 -178.1(11) . . . . ?
Cu1 N1 C103 C104 7.4(15) . . . . ?
C101 C102 C103 N1 3.6(14) . . . . ?
C101 C102 C103 C104 177.7(14) . . . . ?
C108 N2 C104 C105 -2.3(16) . . . . ?
Cu1 N2 C104 C105 -175.6(8) . . . . ?
C108 N2 C104 C103 -179.6(11) . . . . ?
Cu1 N2 C104 C103 7.1(12) . . . . ?
N1 C103 C104 N2 -9.9(17) . . . . ?
C102 C103 C104 N2 176.5(14) . . . . ?
N1 C103 C104 C105 172.8(11) . . . . ?
C102 C103 C104 C105 -1(2) . . . . ?
N2 C104 C105 C106 -1.0(14) . . . . ?
C103 C104 C105 C106 176.0(10) . . . . ?
C104 C105 C106 C107 2.0(11) . . . . ?
C105 C106 C107 C108 0.3(10) . . . . ?
C104 N2 C108 C107 4.8(16) . . . . ?
Cu1 N2 C108 C107 176.6(7) . . . . ?
C106 C107 C108 N2 -3.8(14) . . . . ?
N3 C101 C109 F1 -59.3(12) . . . . ?
C102 C101 C109 F1 123.9(13) . . . . ?
N3 C101 C109 F2 -178.0(10) . . . . ?
C102 C101 C109 F2 5.2(15) . . . . ?
N3 C101 C109 F3 63.7(11) . . . . ?
C102 C101 C109 F3 -113.2(13) . . . . ?
C203 N1' N3' C201 -1.0(15) . . . . ?
Cu1 N1' N3' C201 170.0(10) . . . . ?
C31' P1' C11' C16' 2.4(10) . . . . ?
C41' P1' C11' C16' -103.9(10) . . . . ?
Cu1 P1' C11' C16' 132.8(9) . . . . ?
C31' P1' C11' C12' -172.7(9) . . . . ?
C41' P1' C11' C12' 81.0(10) . . . . ?
Cu1 P1' C11' C12' -42.3(10) . . . . ?
C22' O1' C12' C13' -42.3(16) . . . . ?
C22' O1' C12' C11' 145.1(10) . . . . ?
C16' C11' C12' C13' 7.4(17) . . . . ?
P1' C11' C12' C13' -177.2(9) . . . . ?
C16' C11' C12' O1' -179.9(10) . . . . ?
P1' C11' C12' O1' -4.6(15) . . . . ?
O1' C12' C13' C14' -178.6(10) . . . . ?
C11' C12' C13' C14' -6.2(17) . . . . ?
C12' C13' C14' C15' 1.7(15) . . . . ?
C13' C14' C15' C16' 1.6(14) . . . . ?
C12' C11' C16' C15' -4.1(16) . . . . ?
P1' C11' C16' C15' -179.2(8) . . . . ?
C14' C15' C16' C11' -0.3(15) . . . . ?
C61' P2' C21' C22' 92.3(12) . . . . ?
C51' P2' C21' C22' -163.2(11) . . . . ?
Cu1 P2' C21' C22' -35.2(12) . . . . ?
C61' P2' C21' C26' -93.7(13) . . . . ?
C51' P2' C21' C26' 10.8(14) . . . . ?
Cu1 P2' C21' C26' 138.7(12) . . . . ?
C26' C21' C22' C23' 8(2) . . . . ?
P2' C21' C22' C23' -177.6(13) . . . . ?
C26' C21' C22' O1' -175.7(12) . . . . ?
P2' C21' C22' O1' -1.4(17) . . . . ?
C12' O1' C22' C23' 89.6(16) . . . . ?
C12' O1' C22' C21' -86.9(15) . . . . ?
C21' C22' C23' C24' -10(2) . . . . ?
O1' C22' C23' C24' 174.0(13) . . . . ?
C22' C23' C24' C25' 5(2) . . . . ?
C23' C24' C25' C26' 0(3) . . . . ?
C24' C25' C26' C21' -2(3) . . . . ?
C22' C21' C26' C25' -2(2) . . . . ?
P2' C21' C26' C25' -176.2(14) . . . . ?
C41' P1' C31' C36' -147.7(12) . . . . ?
C11' P1' C31' C36' 105.4(12) . . . . ?
Cu1 P1' C31' C36' -20.3(14) . . . . ?
C41' P1' C31' C32' 31.1(13) . . . . ?
C11' P1' C31' C32' -75.8(13) . . . . ?
Cu1 P1' C31' C32' 158.5(11) . . . . ?
C36' C31' C32' C33' 0(2) . . . . ?
P1' C31' C32' C33' -178.4(12) . . . . ?
C31' C32' C33' C34' -2(2) . . . . ?
C32' C33' C34' C35' 1(3) . . . . ?
C33' C34' C35' C36' 1(3) . . . . ?
C32' C31' C36' C35' 2(2) . . . . ?
P1' C31' C36' C35' -179.4(13) . . . . ?
C34' C35' C36' C31' -2(3) . . . . ?
C31' P1' C41' C46' 88.0(13) . . . . ?
C11' P1' C41' C46' -165.4(12) . . . . ?
Cu1 P1' C41' C46' -43.1(13) . . . . ?
C31' P1' C41' C42' -92.4(11) . . . . ?
C11' P1' C41' C42' 14.2(12) . . . . ?
Cu1 P1' C41' C42' 136.5(10) . . . . ?
C46' C41' C42' C43' 1(2) . . . . ?
P1' C41' C42' C43' -178.1(12) . . . . ?
C41' C42' C43' C44' -3(2) . . . . ?
C42' C43' C44' C45' 2(2) . . . . ?
C43' C44' C45' C46' 1(2) . . . . ?
C44' C45' C46' C41' -3(3) . . . . ?
C42' C41' C46' C45' 1(2) . . . . ?
P1' C41' C46' C45' -179.0(13) . . . . ?
C61' P2' C51' C52' -133.6(12) . . . . ?
C21' P2' C51' C52' 118.8(13) . . . . ?
Cu1 P2' C51' C52' -9.7(14) . . . . ?
C61' P2' C51' C56' 37.3(13) . . . . ?
C21' P2' C51' C56' -70.3(13) . . . . ?
Cu1 P2' C51' C56' 161.2(10) . . . . ?
C56' C51' C52' C53' 4(2) . . . . ?
P2' C51' C52' C53' 175.2(12) . . . . ?
C51' C52' C53' C54' -3(2) . . . . ?
C52' C53' C54' C55' 2(2) . . . . ?
C53' C54' C55' C56' -2(2) . . . . ?
C52' C51' C56' C55' -4(2) . . . . ?
P2' C51' C56' C55' -175.2(11) . . . . ?
C54' C55' C56' C51' 3(2) . . . . ?
C21' P2' C61' C66' 2.5(16) . . . . ?
C51' P2' C61' C66' -106.8(15) . . . . ?
Cu1 P2' C61' C66' 130.0(14) . . . . ?
C21' P2' C61' C62' -169.8(12) . . . . ?
C51' P2' C61' C62' 81.0(14) . . . . ?
Cu1 P2' C61' C62' -42.3(14) . . . . ?
C66' C61' C62' C63' 10(3) . . . . ?
P2' C61' C62' C63' -177.0(15) . . . . ?
C61' C62' C63' C64' -7(3) . . . . ?
C62' C63' C64' C65' 0(3) . . . . ?
C63' C64' C65' C66' 3.0(19) . . . . ?
C62' C61' C66' C65' -8(3) . . . . ?
P2' C61' C66' C65' -179.8(12) . . . . ?
C64' C65' C66' C61' 1(2) . . . . ?
N1' N3' C201 C202 -1.4(16) . . . . ?
N1' N3' C201 C209 -178.9(10) . . . . ?
N3' C201 C202 C203 3.0(17) . . . . ?
C209 C201 C202 C203 -179.7(12) . . . . ?
N3' N1' C203 C202 2.9(17) . . . . ?
Cu1 N1' C203 C202 -170.4(11) . . . . ?
N3' N1' C203 C204 171.4(13) . . . . ?
Cu1 N1' C203 C204 -1.9(18) . . . . ?
C201 C202 C203 N1' -3.5(18) . . . . ?
C201 C202 C203 C204 -169.6(17) . . . . ?
C208 N2' C204 C205 3(2) . . . . ?
Cu1 N2' C204 C205 -179.4(9) . . . . ?
C208 N2' C204 C203 179.2(13) . . . . ?
Cu1 N2' C204 C203 -3.2(16) . . . . ?
N1' C203 C204 N2' 3(2) . . . . ?
C202 C203 C204 N2' 168.7(17) . . . . ?
N1' C203 C204 C205 179.6(13) . . . . ?
C202 C203 C204 C205 -15(3) . . . . ?
N2' C204 C205 C206 -1.2(18) . . . . ?
C203 C204 C205 C206 -177.1(13) . . . . ?
C204 C205 C206 C207 0.1(15) . . . . ?
C205 C206 C207 C208 -0.7(15) . . . . ?
C204 N2' C208 C207 -4(2) . . . . ?
Cu1 N2' C208 C207 179.1(9) . . . . ?
C206 C207 C208 N2' 2.6(18) . . . . ?
N3' C201 C209 F1' -68.5(13) . . . . ?
C202 C201 C209 F1' 114.4(14) . . . . ?
N3' C201 C209 F3' 49.3(14) . . . . ?
C202 C201 C209 F3' -127.8(14) . . . . ?
N3' C201 C209 F2' 169.4(12) . . . . ?
C202 C201 C209 F2' -7.7(16) . . . . ?
