#------------------------------------------------------------------------------
#$Date: 2025-10-29 01:18:55 +0200 (Wed, 29 Oct 2025) $
#$Revision: 303080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576105.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_1576105
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_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05673J
_journal_year                    2025
_chemical_formula_moiety         'C47 H33 Cu F6 N2 O P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C47.5 H34 Cl Cu F6 N2 O P2'
_chemical_formula_weight         923.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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                103.151(3)
_cell_angle_beta                 90.526(4)
_cell_angle_gamma                90.257(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6436(3)
_cell_length_b                   19.9659(7)
_cell_length_c                   20.2453(6)
_cell_measurement_reflns_used    21717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9390
_cell_measurement_theta_min      3.5580
_cell_volume                     4189.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (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 0.989
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53078
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.022
_diffrn_reflns_theta_min         2.806
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024).
Analytical numeric absorption correction using 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            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plank
_exptl_crystal_F_000             1884
_exptl_crystal_recrystallization_method dichloromethane
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.244(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2180
_refine_ls_number_reflns         53078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.742
_reflns_Friedel_fraction_max     0.663
_reflns_number_gt                51121
_reflns_number_total             53078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05673j12.cif
_cod_data_source_block           rjk1689d
_cod_original_formula_sum        'C47.50 H34 Cl Cu F6 N2 O P2'
_cod_database_code               1576105
_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   0.799
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'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
Cu1A Cu 0.43939(5) 0.75782(3) 0.78846(3) 0.01538(13) Uani 1 1 d . . . . .
P1A P 0.41831(9) 0.72062(5) 0.67384(6) 0.0154(2) Uani 1 1 d . . . . .
P2A P 0.31986(9) 0.84509(5) 0.83591(6) 0.0160(2) Uani 1 1 d . . . . .
F1A F 0.8834(3) 0.8097(2) 0.7573(2) 0.0427(9) Uani 1 1 d . . . . .
F2A F 0.7619(4) 0.87031(18) 0.8298(2) 0.0459(9) Uani 1 1 d . . . . .
F3A F 0.6897(3) 0.8224(2) 0.7309(2) 0.0413(9) Uani 1 1 d . . . . .
F4A F 0.7414(3) 0.53440(16) 0.8340(2) 0.0352(7) Uani 1 1 d . . . . .
F5A F 0.7820(3) 0.59741(18) 0.93289(18) 0.0339(7) Uani 1 1 d . . . . .
F6A F 0.9183(3) 0.5896(2) 0.8544(2) 0.0419(9) Uani 1 1 d . . . . .
O1A O 0.1640(3) 0.74741(16) 0.73878(17) 0.0170(6) Uani 1 1 d . . . . .
N1A N 0.6127(3) 0.73352(19) 0.8158(2) 0.0173(7) Uani 1 1 d . . . . .
N2A N 0.3929(3) 0.67373(19) 0.82988(19) 0.0162(7) Uani 1 1 d . . . . .
C11A C 0.2739(4) 0.6694(2) 0.6504(2) 0.0176(8) Uani 1 1 d . . . . .
C12A C 0.1635(4) 0.6890(2) 0.6857(2) 0.0174(8) Uani 1 1 d . . . . .
C13A C 0.0544(4) 0.6495(3) 0.6728(3) 0.0258(10) Uani 1 1 d . . . . .
H13A H -0.019134 0.663284 0.698416 0.031 Uiso 1 1 calc R U . . .
C14A C 0.0540(4) 0.5896(3) 0.6221(3) 0.0302(11) Uani 1 1 d . . . . .
H14A H -0.020288 0.562447 0.613007 0.036 Uiso 1 1 calc R U . . .
C15A C 0.1613(4) 0.5691(2) 0.5845(3) 0.0237(9) Uani 1 1 d . . . . .
H15A H 0.160030 0.528571 0.549126 0.028 Uiso 1 1 calc R U . . .
C16A C 0.2710(4) 0.6084(2) 0.5990(3) 0.0203(9) Uani 1 1 d . . . . .
H16A H 0.344850 0.593907 0.573949 0.024 Uiso 1 1 calc R U . . .
C21A C 0.2185(4) 0.8658(2) 0.7694(2) 0.0172(8) Uani 1 1 d . . . . .
C22A C 0.1619(4) 0.8113(2) 0.7224(2) 0.0174(8) Uani 1 1 d . . . . .
C23A C 0.1037(4) 0.8211(2) 0.6637(3) 0.0213(9) Uani 1 1 d . . . . .
H23A H 0.068226 0.783300 0.631760 0.026 Uiso 1 1 calc R U . . .
C24A C 0.0982(4) 0.8872(3) 0.6524(3) 0.0253(10) Uani 1 1 d . . . . .
H24A H 0.059999 0.894410 0.611987 0.030 Uiso 1 1 calc R U . . .
C25A C 0.1482(5) 0.9428(3) 0.6997(3) 0.0254(10) Uani 1 1 d . . . . .
H25A H 0.141571 0.987964 0.692397 0.031 Uiso 1 1 calc R U . . .
C26A C 0.2080(4) 0.9321(2) 0.7579(3) 0.0216(9) Uani 1 1 d . . . . .
H26A H 0.242030 0.970186 0.790101 0.026 Uiso 1 1 calc R U . . .
C31A C 0.4176(4) 0.7753(2) 0.6122(2) 0.0181(8) Uani 1 1 d . . . . .
C32A C 0.4621(4) 0.8430(2) 0.6331(3) 0.0235(9) Uani 1 1 d . . . . .
H32A H 0.490285 0.859909 0.678504 0.028 Uiso 1 1 calc R U . . .
C33A C 0.4652(5) 0.8856(3) 0.5874(3) 0.0324(11) Uani 1 1 d . . . . .
H33A H 0.496368 0.931264 0.601813 0.039 Uiso 1 1 calc R U . . .
C34A C 0.4233(5) 0.8620(3) 0.5211(3) 0.0296(11) Uani 1 1 d . . . . .
H34A H 0.425858 0.891613 0.490451 0.036 Uiso 1 1 calc R U . . .
C35A C 0.3773(5) 0.7949(3) 0.4994(3) 0.0280(10) Uani 1 1 d . . . . .
H35A H 0.347694 0.778747 0.454119 0.034 Uiso 1 1 calc R U . . .
C36A C 0.3753(4) 0.7518(2) 0.5450(3) 0.0234(9) Uani 1 1 d . . . . .
H36A H 0.344871 0.705986 0.530298 0.028 Uiso 1 1 calc R U . . .
C41A C 0.5393(4) 0.6566(2) 0.6438(2) 0.0201(9) Uani 1 1 d . . . . .
C42A C 0.6258(4) 0.6627(3) 0.5950(3) 0.0247(10) Uani 1 1 d . . . . .
H42A H 0.621794 0.700152 0.573306 0.030 Uiso 1 1 calc R U . . .
C43A C 0.7194(4) 0.6128(3) 0.5778(3) 0.0334(12) Uani 1 1 d . . . . .
H43A H 0.778990 0.616210 0.544082 0.040 Uiso 1 1 calc R U . . .
C44A C 0.7253(4) 0.5593(3) 0.6096(3) 0.0336(13) Uani 1 1 d . . . . .
H44A H 0.788876 0.525698 0.597225 0.040 Uiso 1 1 calc R U . . .
C45A C 0.6399(5) 0.5532(3) 0.6596(3) 0.0292(11) Uani 1 1 d . . . . .
H45A H 0.645163 0.515956 0.681586 0.035 Uiso 1 1 calc R U . . .
C46A C 0.5472(4) 0.6023(2) 0.6768(3) 0.0227(9) Uani 1 1 d . . . . .
H46A H 0.488685 0.599109 0.711094 0.027 Uiso 1 1 calc R U . . .
C51A C 0.3920(4) 0.9281(2) 0.8766(3) 0.0204(9) Uani 1 1 d . . . . .
C52A C 0.4934(5) 0.9518(3) 0.8447(3) 0.0325(12) Uani 1 1 d . . . . .
H52A H 0.522536 0.925190 0.802701 0.039 Uiso 1 1 calc R U . . .
C53A C 0.5521(5) 1.0142(3) 0.8740(4) 0.0386(14) Uani 1 1 d . . . . .
H53A H 0.619937 1.030141 0.851309 0.046 Uiso 1 1 calc R U . . .
C54A C 0.5131(5) 1.0528(3) 0.9350(3) 0.0343(12) Uani 1 1 d . . . . .
H54A H 0.552803 1.095493 0.954684 0.041 Uiso 1 1 calc R U . . .
C55A C 0.4151(6) 1.0288(3) 0.9676(3) 0.0333(12) Uani 1 1 d . . . . .
H55A H 0.389314 1.054424 1.010796 0.040 Uiso 1 1 calc R U . . .
C56A C 0.3535(5) 0.9676(3) 0.9380(3) 0.0273(10) Uani 1 1 d . . . . .
H56A H 0.284146 0.952757 0.960406 0.033 Uiso 1 1 calc R U . . .
C61A C 0.2143(4) 0.8261(2) 0.8992(2) 0.0202(9) Uani 1 1 d . . . . .
C62A C 0.2655(5) 0.8000(3) 0.9515(3) 0.0293(10) Uani 1 1 d . . . . .
H62A H 0.353931 0.794929 0.954749 0.035 Uiso 1 1 calc R U . . .
C63A C 0.1872(7) 0.7811(3) 0.9993(3) 0.0387(13) Uani 1 1 d . . . . .
H63A H 0.221939 0.764725 1.035966 0.046 Uiso 1 1 calc R U . . .
C64A C 0.0582(6) 0.7867(3) 0.9926(3) 0.0395(14) Uani 1 1 d . . . . .
H64A H 0.004536 0.771679 1.023691 0.047 Uiso 1 1 calc R U . . .
C65A C 0.0067(6) 0.8134(4) 0.9420(3) 0.0382(14) Uani 1 1 d . . . . .
H65A H -0.081801 0.818012 0.938980 0.046 Uiso 1 1 calc R U . . .
C66A C 0.0842(4) 0.8338(3) 0.8949(3) 0.0266(10) Uani 1 1 d . . . . .
H66A H 0.048875 0.852875 0.860035 0.032 Uiso 1 1 calc R U . . .
C101 C 0.7333(4) 0.7499(2) 0.8044(3) 0.0199(9) Uani 1 1 d . . . . .
C102 C 0.8167(4) 0.7031(3) 0.8220(3) 0.0228(9) Uani 1 1 d . . . . .
H102 H 0.905762 0.703658 0.819254 0.027 Uiso 1 1 calc R U . . .
C103 C 0.7420(4) 0.6549(2) 0.8446(2) 0.0200(9) Uani 1 1 d . . . . .
C104 C 0.6159(4) 0.6754(2) 0.8400(2) 0.0188(8) Uani 1 1 d . . . . .
C105 C 0.4949(4) 0.6458(2) 0.8546(2) 0.0171(8) Uani 1 1 d . . . . .
C106 C 0.4820(4) 0.5949(2) 0.8905(3) 0.0218(9) Uani 1 1 d . . . . .
H106 H 0.554044 0.576658 0.908015 0.026 Uiso 1 1 calc R U . . .
C107 C 0.3624(4) 0.5705(2) 0.9006(3) 0.0234(9) Uani 1 1 d . . . . .
H107 H 0.352363 0.535038 0.924497 0.028 Uiso 1 1 calc R U . . .
C108 C 0.2584(4) 0.5983(2) 0.8754(3) 0.0228(9) Uani 1 1 d . . . . .
H108 H 0.175909 0.582662 0.881743 0.027 Uiso 1 1 calc R U . . .
C109 C 0.2784(4) 0.6500(2) 0.8405(2) 0.0201(9) Uani 1 1 d . . . . .
H109 H 0.207318 0.669420 0.823266 0.024 Uiso 1 1 calc R U . . .
C110 C 0.7653(4) 0.8120(3) 0.7808(3) 0.0253(10) Uani 1 1 d . . . . .
C111 C 0.7941(4) 0.5951(3) 0.8666(3) 0.0254(10) Uani 1 1 d . . . . .
Cu1B Cu 0.56837(5) 0.75287(3) 0.28860(3) 0.01491(13) Uani 1 1 d . . . . .
P1B P 0.58439(9) 0.71597(5) 0.17367(6) 0.0149(2) Uani 1 1 d . . . . .
P2B P 0.69365(9) 0.84112(5) 0.33447(6) 0.0157(2) Uani 1 1 d . . . . .
F1B F 0.3196(3) 0.81638(18) 0.2312(2) 0.0345(7) Uani 1 1 d . . . . .
F2B F 0.2353(3) 0.86121(16) 0.3266(2) 0.0369(8) Uani 1 1 d . . . . .
F3B F 0.1240(3) 0.79525(18) 0.2474(2) 0.0363(8) Uani 1 1 d . . . . .
F4B F 0.0902(3) 0.58090(19) 0.3535(2) 0.0377(8) Uani 1 1 d . . . . .
F5B F 0.2307(3) 0.59147(18) 0.43367(18) 0.0321(7) Uani 1 1 d . . . . .
F6B F 0.2658(3) 0.52744(16) 0.33503(19) 0.0332(7) Uani 1 1 d . . . . .
O1B O 0.8427(3) 0.74466(16) 0.23876(17) 0.0173(6) Uani 1 1 d . . . . .
N1B N 0.3952(3) 0.72729(19) 0.3150(2) 0.0164(7) Uani 1 1 d . . . . .
N2B N 0.6155(3) 0.6696(2) 0.3317(2) 0.0172(7) Uani 1 1 d . . . . .
C11B C 0.7259(4) 0.6648(2) 0.1508(2) 0.0170(8) Uani 1 1 d . . . . .
C12B C 0.8388(4) 0.6857(2) 0.1865(2) 0.0173(8) Uani 1 1 d . . . . .
C13B C 0.9468(4) 0.6463(3) 0.1729(3) 0.0245(10) Uani 1 1 d . . . . .
H13B H 1.022297 0.660503 0.197635 0.029 Uiso 1 1 calc R U . . .
C14B C 0.9428(4) 0.5860(3) 0.1229(3) 0.0275(10) Uani 1 1 d . . . . .
H14B H 1.015996 0.558474 0.113732 0.033 Uiso 1 1 calc R U . . .
C15B C 0.8331(4) 0.5653(2) 0.0860(3) 0.0232(9) Uani 1 1 d . . . . .
H15B H 0.832036 0.524390 0.051192 0.028 Uiso 1 1 calc R U . . .
C16B C 0.7256(4) 0.6042(2) 0.0999(2) 0.0191(9) Uani 1 1 d . . . . .
H16B H 0.650705 0.589657 0.074759 0.023 Uiso 1 1 calc R U . . .
C21B C 0.7886(4) 0.8621(2) 0.2674(2) 0.0172(8) Uani 1 1 d . . . . .
C22B C 0.8427(4) 0.8078(2) 0.2205(2) 0.0172(8) Uani 1 1 d . . . . .
C23B C 0.8953(4) 0.8171(3) 0.1612(3) 0.0224(9) Uani 1 1 d . . . . .
H23B H 0.929497 0.779196 0.129522 0.027 Uiso 1 1 calc R U . . .
C24B C 0.8980(4) 0.8823(3) 0.1482(3) 0.0235(9) Uani 1 1 d . . . . .
H24B H 0.932421 0.888722 0.106899 0.028 Uiso 1 1 calc R U . . .
C25B C 0.8510(4) 0.9381(3) 0.1948(3) 0.0245(10) Uani 1 1 d . . . . .
H25B H 0.856301 0.983012 0.186489 0.029 Uiso 1 1 calc R U . . .
C26B C 0.7960(4) 0.9281(2) 0.2537(3) 0.0214(9) Uani 1 1 d . . . . .
H26B H 0.762868 0.966373 0.285370 0.026 Uiso 1 1 calc R U . . .
C31B C 0.5856(4) 0.7720(2) 0.1132(2) 0.0184(8) Uani 1 1 d . . . . .
C32B C 0.6317(4) 0.7511(3) 0.0477(3) 0.0234(9) Uani 1 1 d . . . . .
H32B H 0.663200 0.705831 0.032597 0.028 Uiso 1 1 calc R U . . .
C33B C 0.6324(5) 0.7954(3) 0.0042(3) 0.0280(10) Uani 1 1 d . . . . .
H33B H 0.664935 0.780331 -0.040196 0.034 Uiso 1 1 calc R U . . .
C34B C 0.5859(5) 0.8616(3) 0.0248(3) 0.0312(11) Uani 1 1 d . . . . .
H34B H 0.585487 0.891742 -0.005379 0.037 Uiso 1 1 calc R U . . .
C35B C 0.5403(5) 0.8831(3) 0.0898(3) 0.0304(11) Uani 1 1 d . . . . .
H35B H 0.508499 0.928443 0.104389 0.037 Uiso 1 1 calc R U . . .
C36B C 0.5404(4) 0.8389(2) 0.1342(3) 0.0230(9) Uani 1 1 d . . . . .
H36B H 0.509598 0.854361 0.178982 0.028 Uiso 1 1 calc R U . . .
C41B C 0.4610(4) 0.6520(2) 0.1418(2) 0.0195(9) Uani 1 1 d . . . . .
C42B C 0.4462(4) 0.5992(2) 0.1758(3) 0.0224(9) Uani 1 1 d . . . . .
H42B H 0.501179 0.596904 0.212411 0.027 Uiso 1 1 calc R U . . .
C43B C 0.3519(4) 0.5496(2) 0.1569(3) 0.0258(10) Uani 1 1 d . . . . .
H43B H 0.343344 0.513469 0.180055 0.031 Uiso 1 1 calc R U . . .
C44B C 0.2702(4) 0.5537(3) 0.1037(3) 0.0287(11) Uani 1 1 d . . . . .
H44B H 0.206341 0.519802 0.090221 0.034 Uiso 1 1 calc R U . . .
C45B C 0.2815(4) 0.6068(3) 0.0705(3) 0.0302(11) Uani 1 1 d . . . . .
H45B H 0.224314 0.609820 0.034985 0.036 Uiso 1 1 calc R U . . .
C46B C 0.3775(4) 0.6561(3) 0.0892(3) 0.0236(10) Uani 1 1 d . . . . .
H46B H 0.385618 0.692348 0.066072 0.028 Uiso 1 1 calc R U . . .
C51B C 0.6293(4) 0.9242(2) 0.3767(3) 0.0209(9) Uani 1 1 d . . . . .
C52B C 0.6997(5) 0.9726(3) 0.4236(3) 0.0289(11) Uani 1 1 d . . . . .
H52B H 0.782896 0.962194 0.435231 0.035 Uiso 1 1 calc R U . . .
C53B C 0.6474(6) 1.0359(3) 0.4533(3) 0.0378(13) Uani 1 1 d . . . . .
H53B H 0.694921 1.069129 0.484850 0.045 Uiso 1 1 calc R U . . .
C54B C 0.5245(6) 1.0503(3) 0.4362(3) 0.0348(12) Uani 1 1 d . . . . .
H54B H 0.488258 1.093310 0.456825 0.042 Uiso 1 1 calc R U . . .
C55B C 0.4555(5) 1.0029(3) 0.3898(3) 0.0331(12) Uani 1 1 d . . . . .
H55B H 0.371958 1.013129 0.378655 0.040 Uiso 1 1 calc R U . . .
C56B C 0.5084(4) 0.9398(3) 0.3591(3) 0.0265(10) Uani 1 1 d . . . . .
H56B H 0.461600 0.907443 0.326282 0.032 Uiso 1 1 calc R U . . .
C61B C 0.8071(4) 0.8239(2) 0.3970(2) 0.0194(8) Uani 1 1 d . . . . .
C62B C 0.9364(4) 0.8298(3) 0.3897(3) 0.0265(10) Uani 1 1 d . . . . .
H62B H 0.968760 0.846420 0.352833 0.032 Uiso 1 1 calc R U . . .
C63B C 1.0187(5) 0.8113(3) 0.4367(3) 0.0349(12) Uani 1 1 d . . . . .
H63B H 1.106875 0.815779 0.431884 0.042 Uiso 1 1 calc R U . . .
C64B C 0.9722(6) 0.7867(3) 0.4899(3) 0.0385(13) Uani 1 1 d . . . . .
H64B H 1.028505 0.772322 0.520565 0.046 Uiso 1 1 calc R U . . .
C65B C 0.8441(6) 0.7827(3) 0.4989(3) 0.0378(13) Uani 1 1 d . . . . .
H65B H 0.812673 0.768024 0.537066 0.045 Uiso 1 1 calc R U . . .
C66B C 0.7606(5) 0.8002(3) 0.4519(3) 0.0279(10) Uani 1 1 d . . . . .
H66B H 0.672579 0.795928 0.457275 0.033 Uiso 1 1 calc R U . . .
C201 C 0.2737(4) 0.7414(2) 0.3021(3) 0.0201(9) Uani 1 1 d . . . . .
C202 C 0.1913(4) 0.6943(3) 0.3201(3) 0.0215(9) Uani 1 1 d . . . . .
H202 H 0.102177 0.693844 0.316682 0.026 Uiso 1 1 calc R U . . .
C203 C 0.2670(4) 0.6478(2) 0.3443(3) 0.0194(9) Uani 1 1 d . . . . .
C204 C 0.3928(4) 0.6698(2) 0.3404(2) 0.0179(8) Uani 1 1 d . . . . .
C205 C 0.5137(4) 0.6422(2) 0.3561(2) 0.0176(8) Uani 1 1 d . . . . .
C206 C 0.5280(4) 0.5919(2) 0.3932(3) 0.0221(9) Uani 1 1 d . . . . .
H206 H 0.456358 0.573464 0.410644 0.027 Uiso 1 1 calc R U . . .
C207 C 0.6475(4) 0.5687(2) 0.4048(3) 0.0232(9) Uani 1 1 d . . . . .
H207 H 0.658199 0.533728 0.429257 0.028 Uiso 1 1 calc R U . . .
C208 C 0.7515(4) 0.5975(3) 0.3798(3) 0.0227(9) Uani 1 1 d . . . . .
H208 H 0.834369 0.583184 0.387270 0.027 Uiso 1 1 calc R U . . .
C209 C 0.7304(4) 0.6476(2) 0.3439(3) 0.0204(9) Uani 1 1 d . . . . .
H209 H 0.800911 0.667403 0.326886 0.024 Uiso 1 1 calc R U . . .
C210 C 0.2391(4) 0.8021(3) 0.2766(3) 0.0244(10) Uani 1 1 d . . . . .
C211 C 0.2148(4) 0.5879(3) 0.3663(3) 0.0255(10) Uani 1 1 d . . . . .
Cu1C Cu 0.31721(5) 0.25852(3) 0.26658(3) 0.01607(13) Uani 1 1 d . . . . .
P1C P 0.51397(9) 0.29974(5) 0.30139(6) 0.0154(2) Uani 1 1 d . . . . .
P2C P 0.31485(9) 0.17061(5) 0.17562(6) 0.0159(2) Uani 1 1 d . . . . .
F1C F 0.3956(4) 0.2265(3) 0.4307(4) 0.0748(18) Uani 1 1 d . . . . .
F2C F 0.2550(7) 0.1552(2) 0.3888(3) 0.083(2) Uani 1 1 d . . . . .
F3C F 0.2445(5) 0.2088(3) 0.4913(2) 0.0652(15) Uani 1 1 d . . . . .
F4C F -0.0293(3) 0.42904(18) 0.50311(18) 0.0372(8) Uani 1 1 d . . . . .
F5C F -0.1257(3) 0.41247(18) 0.4062(2) 0.0368(8) Uani 1 1 d . . . . .
F6C F 0.0353(3) 0.47959(16) 0.42643(18) 0.0318(7) Uani 1 1 d . . . . .
O1C O 0.4982(3) 0.26998(16) 0.14884(16) 0.0171(6) Uani 1 1 d . . . . .
N1C N 0.2021(3) 0.2820(2) 0.3469(2) 0.0189(7) Uani 1 1 d . . . . .
N2C N 0.2112(3) 0.33755(19) 0.2389(2) 0.0182(7) Uani 1 1 d . . . . .
C11C C 0.5803(4) 0.3528(2) 0.2467(2) 0.0178(8) Uani 1 1 d . . . . .
C12C C 0.6410(4) 0.4165(2) 0.2721(3) 0.0206(9) Uani 1 1 d . . . . .
H12C H 0.652187 0.432881 0.319635 0.025 Uiso 1 1 calc R U . . .
C13C C 0.6844(4) 0.4555(3) 0.2285(3) 0.0259(10) Uani 1 1 d . . . . .
H13C H 0.724631 0.498504 0.246214 0.031 Uiso 1 1 calc R U . . .
C14C C 0.6692(5) 0.4321(3) 0.1590(3) 0.0254(10) Uani 1 1 d . . . . .
H14C H 0.699485 0.458936 0.129284 0.031 Uiso 1 1 calc R U . . .
C15C C 0.6093(4) 0.3688(3) 0.1322(3) 0.0231(9) Uani 1 1 d . . . . .
H15C H 0.598388 0.352585 0.084592 0.028 Uiso 1 1 calc R U . . .
C16C C 0.5664(4) 0.3306(2) 0.1766(2) 0.0174(8) Uani 1 1 d . . . . .
C21C C 0.4765(4) 0.1522(2) 0.1473(2) 0.0173(8) Uani 1 1 d . . . . .
C22C C 0.5571(4) 0.2077(2) 0.1447(2) 0.0175(8) Uani 1 1 d . . . . .
C23C C 0.6852(4) 0.1991(2) 0.1359(2) 0.0206(9) Uani 1 1 d . . . . .
H23C H 0.737940 0.237422 0.134957 0.025 Uiso 1 1 calc R U . . .
C24C C 0.7358(4) 0.1341(3) 0.1285(3) 0.0235(9) Uani 1 1 d . . . . .
H24C H 0.823753 0.127620 0.123027 0.028 Uiso 1 1 calc R U . . .
C25C C 0.6571(5) 0.0778(3) 0.1290(3) 0.0261(10) Uani 1 1 d . . . . .
H25C H 0.691540 0.033024 0.122471 0.031 Uiso 1 1 calc R U . . .
C26C C 0.5298(4) 0.0872(2) 0.1389(3) 0.0217(9) Uani 1 1 d . . . . .
H26C H 0.477572 0.048786 0.140144 0.026 Uiso 1 1 calc R U . . .
C31C C 0.6412(4) 0.2401(2) 0.3071(2) 0.0181(8) Uani 1 1 d . . . . .
C32C C 0.7683(4) 0.2590(2) 0.3073(3) 0.0216(9) Uani 1 1 d . . . . .
H32C H 0.790925 0.304624 0.305410 0.026 Uiso 1 1 calc R U . . .
C33C C 0.8613(4) 0.2109(3) 0.3103(3) 0.0256(10) Uani 1 1 d . . . . .
H33C H 0.947423 0.223528 0.310089 0.031 Uiso 1 1 calc R U . . .
C34C C 0.8282(5) 0.1446(3) 0.3136(3) 0.0289(11) Uani 1 1 d . . . . .
H34C H 0.891777 0.111975 0.316173 0.035 Uiso 1 1 calc R U . . .
C35C C 0.7022(5) 0.1255(3) 0.3132(3) 0.0275(10) Uani 1 1 d . . . . .
H35C H 0.680043 0.079798 0.315029 0.033 Uiso 1 1 calc R U . . .
C36C C 0.6087(4) 0.1732(2) 0.3101(2) 0.0197(9) Uani 1 1 d . . . . .
H36C H 0.522763 0.160156 0.310129 0.024 Uiso 1 1 calc R U . . .
C41C C 0.5140(4) 0.3599(2) 0.3838(2) 0.0168(8) Uani 1 1 d . . . . .
C42C C 0.4141(4) 0.4068(2) 0.3958(3) 0.0194(8) Uani 1 1 d . . . . .
H42C H 0.353363 0.407005 0.361163 0.023 Uiso 1 1 calc R U . . .
C43C C 0.4040(4) 0.4524(2) 0.4576(3) 0.0213(9) Uani 1 1 d . . . . .
H43C H 0.336058 0.483790 0.465372 0.026 Uiso 1 1 calc R U . . .
C44C C 0.4928(4) 0.4531(3) 0.5090(3) 0.0234(9) Uani 1 1 d . . . . .
H44C H 0.484820 0.484642 0.551621 0.028 Uiso 1 1 calc R U . . .
C45C C 0.5925(4) 0.4075(3) 0.4977(3) 0.0233(9) Uani 1 1 d . . . . .
H45C H 0.653693 0.408207 0.532320 0.028 Uiso 1 1 calc R U . . .
C46C C 0.6024(4) 0.3608(2) 0.4353(3) 0.0219(9) Uani 1 1 d . . . . .
H46C H 0.670081 0.329154 0.427806 0.026 Uiso 1 1 calc R U . . .
C51C C 0.2553(4) 0.0835(2) 0.1728(3) 0.0199(9) Uani 1 1 d . . . . .
C52C C 0.2086(4) 0.0403(2) 0.1127(3) 0.0233(9) Uani 1 1 d . . . . .
H52C H 0.195896 0.058006 0.073451 0.028 Uiso 1 1 calc R U . . .
C53C C 0.1809(5) -0.0282(3) 0.1107(3) 0.0286(10) Uani 1 1 d . . . . .
H53C H 0.150284 -0.057460 0.069906 0.034 Uiso 1 1 calc R U . . .
C54C C 0.1981(5) -0.0537(3) 0.1684(3) 0.0314(11) Uani 1 1 d . . . . .
H54C H 0.180228 -0.100745 0.166788 0.038 Uiso 1 1 calc R U . . .
C55C C 0.2409(6) -0.0115(3) 0.2278(3) 0.0365(12) Uani 1 1 d . . . . .
H55C H 0.251448 -0.029252 0.267208 0.044 Uiso 1 1 calc R U . . .
C56C C 0.2690(5) 0.0575(3) 0.2305(3) 0.0305(11) Uani 1 1 d . . . . .
H56C H 0.297548 0.086646 0.271772 0.037 Uiso 1 1 calc R U . . .
C61C C 0.2329(4) 0.1913(2) 0.1024(2) 0.0183(8) Uani 1 1 d . . . . .
C62C C 0.2917(4) 0.1966(2) 0.0434(3) 0.0198(8) Uani 1 1 d . . . . .
H62C H 0.379831 0.189803 0.039280 0.024 Uiso 1 1 calc R U . . .
C63C C 0.2234(5) 0.2119(3) -0.0104(3) 0.0240(9) Uani 1 1 d . . . . .
H63C H 0.264975 0.215286 -0.050859 0.029 Uiso 1 1 calc R U . . .
C64C C 0.0939(5) 0.2221(3) -0.0047(3) 0.0275(10) Uani 1 1 d . . . . .
H64C H 0.046664 0.231544 -0.041552 0.033 Uiso 1 1 calc R U . . .
C65C C 0.0348(4) 0.2183(3) 0.0549(3) 0.0275(10) Uani 1 1 d . . . . .
H65C H -0.052958 0.226307 0.059214 0.033 Uiso 1 1 calc R U . . .
C66C C 0.1028(4) 0.2027(3) 0.1089(3) 0.0238(9) Uani 1 1 d . . . . .
H66C H 0.061480 0.199868 0.149528 0.029 Uiso 1 1 calc R U . . .
C301 C 0.1987(4) 0.2721(3) 0.4107(3) 0.0228(9) Uani 1 1 d . . . . .
C302 C 0.1219(4) 0.3187(3) 0.4521(3) 0.0246(10) Uani 1 1 d . . . . .
H302 H 0.105064 0.321843 0.498706 0.029 Uiso 1 1 calc R U . . .
C303 C 0.0742(4) 0.3603(2) 0.4112(3) 0.0222(9) Uani 1 1 d . . . . .
C304 C 0.1253(4) 0.3373(2) 0.3464(2) 0.0187(8) Uani 1 1 d . . . . .
C305 C 0.1183(4) 0.3612(2) 0.2832(3) 0.0200(9) Uani 1 1 d . . . . .
C306 C 0.0264(4) 0.4046(3) 0.2675(3) 0.0267(10) Uani 1 1 d . . . . .
H306 H -0.038339 0.421223 0.298906 0.032 Uiso 1 1 calc R U . . .
C307 C 0.0300(5) 0.4235(3) 0.2054(3) 0.0297(11) Uani 1 1 d . . . . .
H307 H -0.032866 0.452704 0.193911 0.036 Uiso 1 1 calc R U . . .
C308 C 0.1255(5) 0.3996(3) 0.1607(3) 0.0275(10) Uani 1 1 d . . . . .
H308 H 0.130605 0.412206 0.118289 0.033 Uiso 1 1 calc R U . . .
C309 C 0.2138(4) 0.3566(2) 0.1798(3) 0.0215(9) Uani 1 1 d . . . . .
H309 H 0.279733 0.339786 0.149292 0.026 Uiso 1 1 calc R U . . .
C310 C 0.2723(5) 0.2166(3) 0.4308(3) 0.0270(10) Uani 1 1 d . . . . .
C311 C -0.0095(4) 0.4192(3) 0.4358(3) 0.0250(10) Uani 1 1 d . . . . .
Cu1D Cu 0.66644(5) 0.26640(3) 0.76788(3) 0.01547(13) Uani 1 1 d . . . . .
P1D P 0.47137(9) 0.30473(5) 0.79951(6) 0.0148(2) Uani 1 1 d . . . . .
P2D P 0.66362(9) 0.17566(5) 0.67995(6) 0.0160(2) Uani 1 1 d . . . . .
F1D F 0.7143(4) 0.2419(2) 1.00395(19) 0.0442(9) Uani 1 1 d . . . . .
F2D F 0.7725(4) 0.16822(19) 0.9168(2) 0.0477(9) Uani 1 1 d . . . . .
F3D F 0.6020(3) 0.2224(2) 0.9125(2) 0.0485(10) Uani 1 1 d . . . . .
F4D F 0.9735(3) 0.48953(15) 0.92438(19) 0.0329(7) Uani 1 1 d . . . . .
F5D F 1.1258(3) 0.41908(17) 0.90326(19) 0.0341(7) Uani 1 1 d . . . . .
F6D F 1.0396(3) 0.43928(18) 1.00136(18) 0.0353(7) Uani 1 1 d . . . . .
O1D O 0.4817(3) 0.27052(16) 0.64770(17) 0.0180(6) Uani 1 1 d . . . . .
N1D N 0.7855(3) 0.29221(19) 0.8498(2) 0.0175(7) Uani 1 1 d . . . . .
N2D N 0.7755(3) 0.34250(19) 0.7379(2) 0.0181(7) Uani 1 1 d . . . . .
C11D C 0.4042(4) 0.3554(2) 0.7425(2) 0.0167(8) Uani 1 1 d . . . . .
C12D C 0.4152(4) 0.3308(2) 0.6722(2) 0.0177(8) Uani 1 1 d . . . . .
C13D C 0.3709(4) 0.3667(3) 0.6263(3) 0.0230(9) Uani 1 1 d . . . . .
H13D H 0.378497 0.348344 0.578922 0.028 Uiso 1 1 calc R U . . .
C14D C 0.3146(5) 0.4304(3) 0.6504(3) 0.0273(10) Uani 1 1 d . . . . .
H14D H 0.283591 0.455830 0.619445 0.033 Uiso 1 1 calc R U . . .
C15D C 0.3040(4) 0.4566(3) 0.7193(3) 0.0255(10) Uani 1 1 d . . . . .
H15D H 0.266447 0.500220 0.735441 0.031 Uiso 1 1 calc R U . . .
C16D C 0.3479(4) 0.4197(2) 0.7656(3) 0.0209(9) Uani 1 1 d . . . . .
H16D H 0.339559 0.438172 0.812933 0.025 Uiso 1 1 calc R U . . .
C21D C 0.5022(4) 0.1537(2) 0.6496(2) 0.0177(8) Uani 1 1 d . . . . .
C22D C 0.4225(4) 0.2076(2) 0.6439(2) 0.0187(8) Uani 1 1 d . . . . .
C23D C 0.2935(4) 0.1979(2) 0.6331(3) 0.0218(9) Uani 1 1 d . . . . .
H23D H 0.240820 0.235531 0.630572 0.026 Uiso 1 1 calc R U . . .
C24D C 0.2433(4) 0.1325(3) 0.6260(3) 0.0255(10) Uani 1 1 d . . . . .
H24D H 0.155282 0.125503 0.619694 0.031 Uiso 1 1 calc R U . . .
C25D C 0.3203(5) 0.0768(3) 0.6282(3) 0.0270(10) Uani 1 1 d . . . . .
H25D H 0.286153 0.031592 0.620264 0.032 Uiso 1 1 calc R U . . .
C26D C 0.4480(4) 0.0881(2) 0.6420(3) 0.0234(9) Uani 1 1 d . . . . .
H26D H 0.499622 0.050654 0.646345 0.028 Uiso 1 1 calc R U . . .
C31D C 0.3425(4) 0.2450(2) 0.8044(2) 0.0180(8) Uani 1 1 d . . . . .
C32D C 0.3725(4) 0.1781(2) 0.8085(2) 0.0205(9) Uani 1 1 d . . . . .
H32D H 0.458043 0.164853 0.809139 0.025 Uiso 1 1 calc R U . . .
C33D C 0.2771(5) 0.1304(3) 0.8118(3) 0.0280(10) Uani 1 1 d . . . . .
H33D H 0.298330 0.085153 0.815290 0.034 Uiso 1 1 calc R U . . .
C34D C 0.1517(5) 0.1489(3) 0.8101(3) 0.0281(10) Uani 1 1 d . . . . .
H34D H 0.087273 0.116293 0.811871 0.034 Uiso 1 1 calc R U . . .
C35D C 0.1211(4) 0.2151(3) 0.8058(3) 0.0254(10) Uani 1 1 d . . . . .
H35D H 0.035420 0.227981 0.804738 0.030 Uiso 1 1 calc R U . . .
C36D C 0.2161(4) 0.2632(2) 0.8031(2) 0.0210(9) Uani 1 1 d . . . . .
H36D H 0.194292 0.308597 0.800293 0.025 Uiso 1 1 calc R U . . .
C41D C 0.4747(4) 0.3649(2) 0.8820(2) 0.0174(8) Uani 1 1 d . . . . .
C42D C 0.3913(4) 0.3628(2) 0.9335(2) 0.0200(9) Uani 1 1 d . . . . .
H42D H 0.324154 0.330382 0.925866 0.024 Uiso 1 1 calc R U . . .
C43D C 0.4056(4) 0.4080(3) 0.9964(3) 0.0240(9) Uani 1 1 d . . . . .
H43D H 0.347607 0.406550 1.031429 0.029 Uiso 1 1 calc R U . . .
C44D C 0.5051(4) 0.4559(2) 1.0087(3) 0.0227(9) Uani 1 1 d . . . . .
H44D H 0.514590 0.486594 1.051788 0.027 Uiso 1 1 calc R U . . .
C45D C 0.5892(4) 0.4578(2) 0.9574(3) 0.0202(9) Uani 1 1 d . . . . .
H45D H 0.657226 0.489643 0.965302 0.024 Uiso 1 1 calc R U . . .
C46D C 0.5740(4) 0.4133(2) 0.8945(2) 0.0182(8) Uani 1 1 d . . . . .
H46D H 0.631333 0.415407 0.859333 0.022 Uiso 1 1 calc R U . . .
C51D C 0.7304(4) 0.0942(2) 0.6889(3) 0.0231(9) Uani 1 1 d . . . . .
C52D C 0.7763(5) 0.0908(3) 0.7532(3) 0.0336(12) Uani 1 1 d . . . . .
H52D H 0.771993 0.130056 0.789789 0.040 Uiso 1 1 calc R U . . .
C53D C 0.8280(6) 0.0304(4) 0.7633(4) 0.0473(17) Uani 1 1 d . . . . .
H53D H 0.861338 0.028528 0.806541 0.057 Uiso 1 1 calc R U . . .
C54D C 0.8311(6) -0.0274(3) 0.7102(5) 0.0488(19) Uani 1 1 d . . . . .
H54D H 0.863239 -0.069358 0.717690 0.059 Uiso 1 1 calc R U . . .
C55D C 0.7875(6) -0.0242(3) 0.6459(5) 0.0463(17) Uani 1 1 d . . . . .
H55D H 0.791166 -0.063637 0.609524 0.056 Uiso 1 1 calc R U . . .
C56D C 0.7384(5) 0.0370(3) 0.6352(3) 0.0325(11) Uani 1 1 d . . . . .
H56D H 0.710357 0.039694 0.591237 0.039 Uiso 1 1 calc R U . . .
C61D C 0.7453(4) 0.1908(2) 0.6056(2) 0.0184(8) Uani 1 1 d . . . . .
C62D C 0.8770(4) 0.1961(3) 0.6096(3) 0.0269(10) Uani 1 1 d . . . . .
H62D H 0.919768 0.190629 0.649441 0.032 Uiso 1 1 calc R U . . .
C63D C 0.9441(5) 0.2092(3) 0.5565(3) 0.0331(12) Uani 1 1 d . . . . .
H63D H 1.033091 0.212452 0.559485 0.040 Uiso 1 1 calc R U . . .
C64D C 0.8822(5) 0.2176(3) 0.4978(3) 0.0277(10) Uani 1 1 d . . . . .
H64D H 0.929140 0.226127 0.460822 0.033 Uiso 1 1 calc R U . . .
C65D C 0.7528(4) 0.2136(2) 0.4936(3) 0.0226(9) Uani 1 1 d . . . . .
H65D H 0.710848 0.219606 0.453741 0.027 Uiso 1 1 calc R U . . .
C66D C 0.6837(4) 0.2009(2) 0.5474(2) 0.0197(8) Uani 1 1 d . . . . .
H66D H 0.594530 0.199152 0.544657 0.024 Uiso 1 1 calc R U . . .
C401 C 0.7905(4) 0.2856(2) 0.9147(2) 0.0206(9) Uani 1 1 d . . . . .
C402 C 0.8721(4) 0.3329(3) 0.9545(3) 0.0232(9) Uani 1 1 d . . . . .
H402 H 0.890197 0.337907 1.001463 0.028 Uiso 1 1 calc R U . . .
C403 C 0.9221(4) 0.3716(2) 0.9116(3) 0.0208(9) Uani 1 1 d . . . . .
C404 C 0.8664(4) 0.3457(2) 0.8469(2) 0.0175(8) Uani 1 1 d . . . . .
C405 C 0.8711(4) 0.3673(2) 0.7821(3) 0.0193(9) Uani 1 1 d . . . . .
C406 C 0.9658(4) 0.4089(3) 0.7647(3) 0.0264(10) Uani 1 1 d . . . . .
H406 H 1.032179 0.425842 0.795799 0.032 Uiso 1 1 calc R U . . .
C407 C 0.9616(5) 0.4249(3) 0.7021(3) 0.0288(11) Uani 1 1 d . . . . .
H407 H 1.025164 0.453124 0.689705 0.035 Uiso 1 1 calc R U . . .
C408 C 0.8631(5) 0.3994(3) 0.6566(3) 0.0255(10) Uani 1 1 d . . . . .
H408 H 0.858609 0.409767 0.613087 0.031 Uiso 1 1 calc R U . . .
C409 C 0.7718(4) 0.3583(2) 0.6775(2) 0.0204(9) Uani 1 1 d . . . . .
H409 H 0.704346 0.340927 0.647288 0.025 Uiso 1 1 calc R U . . .
C410 C 0.7189(5) 0.2307(3) 0.9362(3) 0.0246(9) Uani 1 1 d . . . . .
C411 C 1.0133(4) 0.4288(2) 0.9341(3) 0.0251(10) Uani 1 1 d . . . . .
C1 C 0.8942(13) 0.0354(8) 0.9649(8) 0.112(6) Uani 1 1 d . . . . .
H1A H 0.886475 0.081642 0.995169 0.134 Uiso 1 1 calc R U . . .
H1B H 0.828758 0.031152 0.929093 0.134 Uiso 1 1 calc R U . . .
Cl11 Cl 0.8645(2) -0.02452(13) 1.01091(16) 0.0787(8) Uani 1 1 d . . . . .
Cl12 Cl 1.03976(19) 0.02969(12) 0.92698(12) 0.0610(5) Uani 1 1 d . . . . .
C2 C 1.1209(10) 0.0114(10) 0.4682(6) 0.111(6) Uani 1 1 d . . . . .
H2A H 1.178759 -0.027980 0.463959 0.134 Uiso 1 1 calc R U . . .
H2B H 1.171171 0.054090 0.483412 0.134 Uiso 1 1 calc R U . . .
Cl21 Cl 1.05551(19) 0.01050(11) 0.38808(11) 0.0570(4) Uani 1 1 d . . . . .
Cl22 Cl 1.00998(14) 0.00705(9) 0.52997(9) 0.0435(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N1A Cu1A N2A 80.89(15) . . ?
N1A Cu1A P2A 129.13(12) . . ?
N2A Cu1A P2A 108.22(11) . . ?
N1A Cu1A P1A 108.47(12) . . ?
N2A Cu1A P1A 106.33(11) . . ?
P2A Cu1A P1A 115.77(5) . . ?
C41A P1A C31A 104.7(2) . . ?
C41A P1A C11A 101.5(2) . . ?
C31A P1A C11A 101.9(2) . . ?
C41A P1A Cu1A 108.52(16) . . ?
C31A P1A Cu1A 125.87(15) . . ?
C11A P1A Cu1A 111.64(16) . . ?
C61A P2A C51A 104.6(2) . . ?
C61A P2A C21A 105.8(2) . . ?
C51A P2A C21A 103.7(2) . . ?
C61A P2A Cu1A 113.65(15) . . ?
C51A P2A Cu1A 119.95(14) . . ?
C21A P2A Cu1A 107.94(14) . . ?
C22A O1A C12A 117.9(4) . . ?
C101 N1A C104 107.1(4) . . ?
C101 N1A Cu1A 137.4(3) . . ?
C104 N1A Cu1A 113.7(3) . . ?
C109 N2A C105 118.3(4) . . ?
C109 N2A Cu1A 128.4(3) . . ?
C105 N2A Cu1A 112.9(3) . . ?
C12A C11A C16A 117.6(4) . . ?
C12A C11A P1A 119.9(3) . . ?
C16A C11A P1A 122.4(3) . . ?
C13A C12A C11A 121.9(4) . . ?
C13A C12A O1A 118.6(4) . . ?
C11A C12A O1A 119.3(4) . . ?
C14A C13A C12A 119.3(4) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C13A C14A C15A 120.6(4) . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A C16A 119.4(4) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A C11A 121.1(4) . . ?
C15A C16A H16A 119.5 . . ?
C11A C16A H16A 119.5 . . ?
C26A C21A C22A 117.9(4) . . ?
C26A C21A P2A 123.3(3) . . ?
C22A C21A P2A 118.2(3) . . ?
C23A C22A O1A 122.0(4) . . ?
C23A C22A C21A 121.8(4) . . ?
O1A C22A C21A 116.2(4) . . ?
C22A C23A C24A 119.1(4) . . ?
C22A C23A H23A 120.5 . . ?
C24A C23A H23A 120.5 . . ?
C23A C24A C25A 120.5(5) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A C26A 119.9(5) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.7(4) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C32A C31A C36A 118.8(5) . . ?
C32A C31A P1A 118.5(4) . . ?
C36A C31A P1A 122.7(4) . . ?
C33A C32A C31A 120.2(5) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C34A C33A C32A 120.8(5) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C34A C35A 120.1(5) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C36A 119.2(5) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A C31A 121.0(5) . . ?
C35A C36A H36A 119.5 . . ?
C31A C36A H36A 119.5 . . ?
C42A C41A C46A 120.4(4) . . ?
C42A C41A P1A 123.1(4) . . ?
C46A C41A P1A 116.3(4) . . ?
C41A C42A C43A 119.0(5) . . ?
C41A C42A H42A 120.5 . . ?
C43A C42A H42A 120.5 . . ?
C44A C43A C42A 120.2(5) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C45A 121.3(5) . . ?
C43A C44A H44A 119.3 . . ?
C45A C44A H44A 119.3 . . ?
C46A C45A C44A 118.7(5) . . ?
C46A C45A H45A 120.6 . . ?
C44A C45A H45A 120.6 . . ?
C45A C46A C41A 120.3(5) . . ?
C45A C46A H46A 119.8 . . ?
C41A C46A H46A 119.8 . . ?
C56A C51A C52A 118.1(4) . . ?
C56A C51A P2A 123.4(4) . . ?
C52A C51A P2A 118.4(4) . . ?
C53A C52A C51A 120.6(5) . . ?
C53A C52A H52A 119.7 . . ?
C51A C52A H52A 119.7 . . ?
C54A C53A C52A 120.7(5) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C53A C54A C55A 119.0(5) . . ?
C53A C54A H54A 120.5 . . ?
C55A C54A H54A 120.5 . . ?
C54A C55A C56A 120.8(5) . . ?
C54A C55A H55A 119.6 . . ?
C56A C55A H55A 119.6 . . ?
C51A C56A C55A 120.8(5) . . ?
C51A C56A H56A 119.6 . . ?
C55A C56A H56A 119.6 . . ?
C62A C61A C66A 119.8(5) . . ?
C62A C61A P2A 118.1(4) . . ?
C66A C61A P2A 122.0(4) . . ?
C61A C62A C63A 120.1(5) . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 119.3(6) . . ?
C64A C63A H63A 120.4 . . ?
C62A C63A H63A 120.4 . . ?
C65A C64A C63A 121.1(5) . . ?
C65A C64A H64A 119.4 . . ?
C63A C64A H64A 119.4 . . ?
C64A C65A C66A 120.0(6) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A C61A 119.6(5) . . ?
C65A C66A H66A 120.2 . . ?
C61A C66A H66A 120.2 . . ?
N1A C101 C102 111.0(4) . . ?
N1A C101 C110 121.9(4) . . ?
C102 C101 C110 127.0(4) . . ?
C101 C102 C103 105.7(4) . . ?
C101 C102 H102 127.1 . . ?
C103 C102 H102 127.1 . . ?
C102 C103 C104 106.7(4) . . ?
C102 C103 C111 123.2(4) . . ?
C104 C103 C111 130.1(4) . . ?
N1A C104 C103 109.4(4) . . ?
N1A C104 C105 117.6(4) . . ?
C103 C104 C105 133.0(5) . . ?
N2A C105 C106 121.5(4) . . ?
N2A C105 C104 113.9(4) . . ?
C106 C105 C104 124.6(4) . . ?
C105 C106 C107 119.5(4) . . ?
C105 C106 H106 120.3 . . ?
C107 C106 H106 120.3 . . ?
C108 C107 C106 119.4(5) . . ?
C108 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C107 C108 C109 118.0(4) . . ?
C107 C108 H108 121.0 . . ?
C109 C108 H108 121.0 . . ?
N2A C109 C108 123.3(4) . . ?
N2A C109 H109 118.3 . . ?
C108 C109 H109 118.3 . . ?
F3A C110 F1A 106.8(5) . . ?
F3A C110 F2A 106.0(4) . . ?
F1A C110 F2A 104.5(4) . . ?
F3A C110 C101 113.3(4) . . ?
F1A C110 C101 111.7(4) . . ?
F2A C110 C101 113.9(5) . . ?
F5A C111 F6A 105.7(4) . . ?
F5A C111 F4A 105.6(4) . . ?
F6A C111 F4A 106.4(4) . . ?
F5A C111 C103 114.7(4) . . ?
F6A C111 C103 110.6(4) . . ?
F4A C111 C103 113.2(4) . . ?
N1B Cu1B N2B 80.61(15) . . ?
N1B Cu1B P2B 130.85(11) . . ?
N2B Cu1B P2B 108.13(11) . . ?
N1B Cu1B P1B 107.79(12) . . ?
N2B Cu1B P1B 107.42(11) . . ?
P2B Cu1B P1B 114.56(5) . . ?
C11B P1B C41B 101.19(19) . . ?
C11B P1B C31B 102.3(2) . . ?
C41B P1B C31B 104.7(2) . . ?
C11B P1B Cu1B 111.18(16) . . ?
C41B P1B Cu1B 109.59(16) . . ?
C31B P1B Cu1B 125.19(15) . . ?
C21B P2B C51B 103.0(2) . . ?
C21B P2B C61B 105.0(2) . . ?
C51B P2B C61B 102.8(2) . . ?
C21B P2B Cu1B 108.39(14) . . ?
C51B P2B Cu1B 121.15(15) . . ?
C61B P2B Cu1B 114.83(15) . . ?
C12B O1B C22B 117.2(4) . . ?
C201 N1B C204 106.5(4) . . ?
C201 N1B Cu1B 137.9(3) . . ?
C204 N1B Cu1B 113.7(3) . . ?
C209 N2B C205 119.0(4) . . ?
C209 N2B Cu1B 128.0(3) . . ?
C205 N2B Cu1B 112.5(3) . . ?
C16B C11B C12B 118.5(4) . . ?
C16B C11B P1B 122.3(3) . . ?
C12B C11B P1B 119.2(3) . . ?
C13B C12B O1B 118.5(4) . . ?
C13B C12B C11B 120.9(4) . . ?
O1B C12B C11B 120.5(4) . . ?
C14B C13B C12B 119.1(4) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C13B C14B C15B 120.7(4) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C16B C15B C14B 120.1(5) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C11B 120.6(4) . . ?
C15B C16B H16B 119.7 . . ?
C11B C16B H16B 119.7 . . ?
C22B C21B C26B 117.3(4) . . ?
C22B C21B P2B 117.9(3) . . ?
C26B C21B P2B 124.1(3) . . ?
C23B C22B O1B 122.7(4) . . ?
C23B C22B C21B 121.8(4) . . ?
O1B C22B C21B 115.4(4) . . ?
C22B C23B C24B 119.5(4) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
C23B C24B C25B 120.6(5) . . ?
C23B C24B H24B 119.7 . . ?
C25B C24B H24B 119.7 . . ?
C24B C25B C26B 119.6(4) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
C25B C26B C21B 121.1(4) . . ?
C25B C26B H26B 119.4 . . ?
C21B C26B H26B 119.4 . . ?
C32B C31B C36B 118.5(5) . . ?
C32B C31B P1B 123.0(4) . . ?
C36B C31B P1B 118.5(4) . . ?
C33B C32B C31B 120.9(5) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C32B C33B C34B 120.6(5) . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B H33B 119.7 . . ?
C35B C34B C33B 119.1(5) . . ?
C35B C34B H34B 120.4 . . ?
C33B C34B H34B 120.4 . . ?
C34B C35B C36B 120.6(5) . . ?
C34B C35B H35B 119.7 . . ?
C36B C35B H35B 119.7 . . ?
C31B C36B C35B 120.3(5) . . ?
C31B C36B H36B 119.9 . . ?
C35B C36B H36B 119.9 . . ?
C42B C41B C46B 119.2(4) . . ?
C42B C41B P1B 116.9(4) . . ?
C46B C41B P1B 123.8(4) . . ?
C41B C42B C43B 121.1(5) . . ?
C41B C42B H42B 119.5 . . ?
C43B C42B H42B 119.5 . . ?
C42B C43B C44B 119.3(5) . . ?
C42B C43B H43B 120.4 . . ?
C44B C43B H43B 120.4 . . ?
C45B C44B C43B 120.4(4) . . ?
C45B C44B H44B 119.8 . . ?
C43B C44B H44B 119.8 . . ?
C44B C45B C46B 120.1(5) . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C41B C46B C45B 120.0(5) . . ?
C41B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C56B C51B C52B 120.1(4) . . ?
C56B C51B P2B 117.9(3) . . ?
C52B C51B P2B 122.0(4) . . ?
C53B C52B C51B 119.8(5) . . ?
C53B C52B H52B 120.1 . . ?
C51B C52B H52B 120.1 . . ?
C52B C53B C54B 119.5(5) . . ?
C52B C53B H53B 120.2 . . ?
C54B C53B H53B 120.2 . . ?
C55B C54B C53B 120.7(5) . . ?
C55B C54B H54B 119.7 . . ?
C53B C54B H54B 119.7 . . ?
C54B C55B C56B 120.0(5) . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C51B C56B C55B 120.0(5) . . ?
C51B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C62B C61B C66B 119.5(5) . . ?
C62B C61B P2B 122.7(4) . . ?
C66B C61B P2B 117.7(4) . . ?
C61B C62B C63B 120.1(5) . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.1(5) . . ?
C64B C63B H63B 119.9 . . ?
C62B C63B H63B 119.9 . . ?
C63B C64B C65B 120.3(5) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C64B C65B C66B 120.2(6) . . ?
C64B C65B H65B 119.9 . . ?
C66B C65B H65B 119.9 . . ?
C61B C66B C65B 119.8(5) . . ?
C61B C66B H66B 120.1 . . ?
C65B C66B H66B 120.1 . . ?
N1B C201 C202 111.5(4) . . ?
N1B C201 C210 122.0(4) . . ?
C202 C201 C210 126.5(4) . . ?
C201 C202 C203 105.7(4) . . ?
C201 C202 H202 127.2 . . ?
C203 C202 H202 127.2 . . ?
C202 C203 C204 106.6(4) . . ?
C202 C203 C211 122.5(4) . . ?
C204 C203 C211 130.9(4) . . ?
N1B C204 C203 109.7(4) . . ?
N1B C204 C205 117.3(4) . . ?
C203 C204 C205 133.0(4) . . ?
N2B C205 C206 120.7(4) . . ?
N2B C205 C204 114.8(4) . . ?
C206 C205 C204 124.5(4) . . ?
C207 C206 C205 119.9(4) . . ?
C207 C206 H206 120.1 . . ?
C205 C206 H206 120.1 . . ?
C206 C207 C208 119.0(5) . . ?
C206 C207 H207 120.5 . . ?
C208 C207 H207 120.5 . . ?
C209 C208 C207 118.1(4) . . ?
C209 C208 H208 121.0 . . ?
C207 C208 H208 121.0 . . ?
N2B C209 C208 123.4(4) . . ?
N2B C209 H209 118.3 . . ?
C208 C209 H209 118.3 . . ?
F1B C210 F3B 107.3(4) . . ?
F1B C210 F2B 104.6(4) . . ?
F3B C210 F2B 105.8(4) . . ?
F1B C210 C201 113.6(4) . . ?
F3B C210 C201 111.8(4) . . ?
F2B C210 C201 113.1(5) . . ?
F6B C211 F4B 105.7(4) . . ?
F6B C211 F5B 105.1(4) . . ?
F4B C211 F5B 106.6(4) . . ?
F6B C211 C203 113.8(4) . . ?
F4B C211 C203 111.5(4) . . ?
F5B C211 C203 113.5(4) . . ?
N1C Cu1C N2C 80.46(16) . . ?
N1C Cu1C P2C 131.24(11) . . ?
N2C Cu1C P2C 105.93(11) . . ?
N1C Cu1C P1C 108.13(11) . . ?
N2C Cu1C P1C 109.26(10) . . ?
P2C Cu1C P1C 114.39(4) . . ?
C41C P1C C31C 104.7(2) . . ?
C41C P1C C11C 101.9(2) . . ?
C31C P1C C11C 102.9(2) . . ?
C41C P1C Cu1C 112.80(14) . . ?
C31C P1C Cu1C 120.12(15) . . ?
C11C P1C Cu1C 112.46(14) . . ?
C21C P2C C51C 101.0(2) . . ?
C21C P2C C61C 104.7(2) . . ?
C51C P2C C61C 101.6(2) . . ?
C21C P2C Cu1C 108.77(14) . . ?
C51C P2C Cu1C 125.88(16) . . ?
C61C P2C Cu1C 112.64(15) . . ?
C22C O1C C16C 118.1(3) . . ?
C301 N1C C304 106.1(4) . . ?
C301 N1C Cu1C 137.3(3) . . ?
C304 N1C Cu1C 113.6(3) . . ?
C309 N2C C305 119.1(4) . . ?
C309 N2C Cu1C 127.1(3) . . ?
C305 N2C Cu1C 112.8(3) . . ?
C16C C11C C12C 117.7(4) . . ?
C16C C11C P1C 118.9(3) . . ?
C12C C11C P1C 123.3(4) . . ?
C13C C12C C11C 120.7(5) . . ?
C13C C12C H12C 119.6 . . ?
C11C C12C H12C 119.6 . . ?
C12C C13C C14C 120.2(5) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C13C C14C C15C 120.4(5) . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C H14C 119.8 . . ?
C16C C15C C14C 118.6(5) . . ?
C16C C15C H15C 120.7 . . ?
C14C C15C H15C 120.7 . . ?
C15C C16C C11C 122.4(4) . . ?
C15C C16C O1C 117.4(4) . . ?
C11C C16C O1C 120.0(4) . . ?
C26C C21C C22C 117.7(4) . . ?
C26C C21C P2C 122.7(3) . . ?
C22C C21C P2C 118.7(3) . . ?
O1C C22C C23C 122.9(4) . . ?
O1C C22C C21C 115.2(4) . . ?
C23C C22C C21C 121.8(4) . . ?
C22C C23C C24C 119.2(4) . . ?
C22C C23C H23C 120.4 . . ?
C24C C23C H23C 120.4 . . ?
C23C C24C C25C 120.0(4) . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C26C C25C C24C 120.3(4) . . ?
C26C C25C H25C 119.9 . . ?
C24C C25C H25C 119.9 . . ?
C25C C26C C21C 121.0(4) . . ?
C25C C26C H26C 119.5 . . ?
C21C C26C H26C 119.5 . . ?
C36C C31C C32C 119.7(4) . . ?
C36C C31C P1C 117.8(3) . . ?
C32C C31C P1C 122.5(4) . . ?
C33C C32C C31C 119.9(5) . . ?
C33C C32C H32C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C34C C33C C32C 120.0(4) . . ?
C34C C33C H33C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C33C C34C C35C 120.3(4) . . ?
C33C C34C H34C 119.9 . . ?
C35C C34C H34C 119.9 . . ?
C36C C35C C34C 120.1(5) . . ?
C36C C35C H35C 119.9 . . ?
C34C C35C H35C 119.9 . . ?
C35C C36C C31C 120.0(4) . . ?
C35C C36C H36C 120.0 . . ?
C31C C36C H36C 120.0 . . ?
C46C C41C C42C 118.9(4) . . ?
C46C C41C P1C 124.8(3) . . ?
C42C C41C P1C 116.2(3) . . ?
C43C C42C C41C 120.2(4) . . ?
C43C C42C H42C 119.9 . . ?
C41C C42C H42C 119.9 . . ?
C42C C43C C44C 120.7(4) . . ?
C42C C43C H43C 119.6 . . ?
C44C C43C H43C 119.6 . . ?
C45C C44C C43C 119.8(4) . . ?
C45C C44C H44C 120.1 . . ?
C43C C44C H44C 120.1 . . ?
C44C C45C C46C 119.7(5) . . ?
C44C C45C H45C 120.2 . . ?
C46C C45C H45C 120.2 . . ?
C45C C46C C41C 120.7(4) . . ?
C45C C46C H46C 119.6 . . ?
C41C C46C H46C 119.6 . . ?
C56C C51C C52C 119.2(4) . . ?
C56C C51C P2C 118.2(4) . . ?
C52C C51C P2C 122.3(4) . . ?
C53C C52C C51C 120.2(5) . . ?
C53C C52C H52C 119.9 . . ?
C51C C52C H52C 119.9 . . ?
C54C C53C C52C 119.8(5) . . ?
C54C C53C H53C 120.1 . . ?
C52C C53C H53C 120.1 . . ?
C55C C54C C53C 120.4(5) . . ?
C55C C54C H54C 119.8 . . ?
C53C C54C H54C 119.8 . . ?
C54C C55C C56C 120.3(6) . . ?
C54C C55C H55C 119.9 . . ?
C56C C55C H55C 119.9 . . ?
C51C C56C C55C 120.0(5) . . ?
C51C C56C H56C 120.0 . . ?
C55C C56C H56C 120.0 . . ?
C62C C61C C66C 119.5(4) . . ?
C62C C61C P2C 123.9(3) . . ?
C66C C61C P2C 116.6(4) . . ?
C61C C62C C63C 120.8(4) . . ?
C61C C62C H62C 119.6 . . ?
C63C C62C H62C 119.6 . . ?
C62C C63C C64C 119.9(5) . . ?
C62C C63C H63C 120.1 . . ?
C64C C63C H63C 120.1 . . ?
C65C C64C C63C 119.5(5) . . ?
C65C C64C H64C 120.2 . . ?
C63C C64C H64C 120.2 . . ?
C64C C65C C66C 120.7(5) . . ?
C64C C65C H65C 119.6 . . ?
C66C C65C H65C 119.6 . . ?
C65C C66C C61C 119.4(5) . . ?
C65C C66C H66C 120.3 . . ?
C61C C66C H66C 120.3 . . ?
N1C C301 C302 112.1(5) . . ?
N1C C301 C310 121.6(4) . . ?
C302 C301 C310 126.3(5) . . ?
C301 C302 C303 105.5(4) . . ?
C301 C302 H302 127.3 . . ?
C303 C302 H302 127.3 . . ?
C302 C303 C304 107.3(4) . . ?
C302 C303 C311 123.8(5) . . ?
C304 C303 C311 128.8(5) . . ?
N1C C304 C303 108.9(4) . . ?
N1C C304 C305 117.0(4) . . ?
C303 C304 C305 134.0(4) . . ?
N2C C305 C306 120.7(5) . . ?
N2C C305 C304 114.3(4) . . ?
C306 C305 C304 125.1(4) . . ?
C305 C306 C307 119.5(5) . . ?
C305 C306 H306 120.2 . . ?
C307 C306 H306 120.2 . . ?
C308 C307 C306 119.5(5) . . ?
C308 C307 H307 120.2 . . ?
C306 C307 H307 120.2 . . ?
C307 C308 C309 117.7(5) . . ?
C307 C308 H308 121.1 . . ?
C309 C308 H308 121.1 . . ?
N2C C309 C308 123.5(5) . . ?
N2C C309 H309 118.3 . . ?
C308 C309 H309 118.3 . . ?
F3C C310 F1C 106.4(5) . . ?
F3C C310 F2C 106.2(6) . . ?
F1C C310 F2C 103.9(6) . . ?
F3C C310 C301 112.8(4) . . ?
F1C C310 C301 113.6(4) . . ?
F2C C310 C301 113.1(5) . . ?
F6C C311 F4C 105.7(4) . . ?
F6C C311 F5C 104.9(4) . . ?
F4C C311 F5C 105.7(4) . . ?
F6C C311 C303 114.1(4) . . ?
F4C C311 C303 111.4(5) . . ?
F5C C311 C303 114.3(4) . . ?
N1D Cu1D N2D 80.36(16) . . ?
N1D Cu1D P2D 131.04(11) . . ?
N2D Cu1D P2D 106.20(11) . . ?
N1D Cu1D P1D 109.09(11) . . ?
N2D Cu1D P1D 111.66(10) . . ?
P2D Cu1D P1D 112.59(5) . . ?
C41D P1D C31D 105.0(2) . . ?
C41D P1D C11D 103.6(2) . . ?
C31D P1D C11D 101.8(2) . . ?
C41D P1D Cu1D 111.21(14) . . ?
C31D P1D Cu1D 121.40(14) . . ?
C11D P1D Cu1D 112.10(14) . . ?
C51D P2D C61D 102.2(2) . . ?
C51D P2D C21D 104.4(2) . . ?
C61D P2D C21D 104.2(2) . . ?
C51D P2D Cu1D 120.03(18) . . ?
C61D P2D Cu1D 113.51(15) . . ?
C21D P2D Cu1D 110.94(14) . . ?
C22D O1D C12D 119.1(3) . . ?
C401 N1D C404 105.7(4) . . ?
C401 N1D Cu1D 138.1(3) . . ?
C404 N1D Cu1D 113.5(3) . . ?
C409 N2D C405 119.6(4) . . ?
C409 N2D Cu1D 126.1(3) . . ?
C405 N2D Cu1D 113.2(3) . . ?
C16D C11D C12D 117.6(4) . . ?
C16D C11D P1D 123.4(4) . . ?
C12D C11D P1D 118.9(3) . . ?
C13D C12D O1D 118.4(4) . . ?
C13D C12D C11D 122.4(4) . . ?
O1D C12D C11D 119.0(4) . . ?
C12D C13D C14D 119.0(5) . . ?
C12D C13D H13D 120.5 . . ?
C14D C13D H13D 120.5 . . ?
C15D C14D C13D 120.0(5) . . ?
C15D C14D H14D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C14D C15D C16D 120.8(4) . . ?
C14D C15D H15D 119.6 . . ?
C16D C15D H15D 119.6 . . ?
C15D C16D C11D 120.2(5) . . ?
C15D C16D H16D 119.9 . . ?
C11D C16D H16D 119.9 . . ?
C22D C21D C26D 117.4(4) . . ?
C22D C21D P2D 117.8(3) . . ?
C26D C21D P2D 124.0(4) . . ?
O1D C22D C23D 122.8(4) . . ?
O1D C22D C21D 115.2(4) . . ?
C23D C22D C21D 122.0(4) . . ?
C24D C23D C22D 118.9(4) . . ?
C24D C23D H23D 120.5 . . ?
C22D C23D H23D 120.5 . . ?
C23D C24D C25D 120.8(4) . . ?
C23D C24D H24D 119.6 . . ?
C25D C24D H24D 119.6 . . ?
C26D C25D C24D 119.2(4) . . ?
C26D C25D H25D 120.4 . . ?
C24D C25D H25D 120.4 . . ?
C25D C26D C21D 121.5(4) . . ?
C25D C26D H26D 119.3 . . ?
C21D C26D H26D 119.3 . . ?
C32D C31D C36D 118.8(4) . . ?
C32D C31D P1D 118.2(3) . . ?
C36D C31D P1D 122.9(4) . . ?
C31D C32D C33D 120.3(4) . . ?
C31D C32D H32D 119.8 . . ?
C33D C32D H32D 119.8 . . ?
C34D C33D C32D 120.4(5) . . ?
C34D C33D H33D 119.8 . . ?
C32D C33D H33D 119.8 . . ?
C35D C34D C33D 119.7(4) . . ?
C35D C34D H34D 120.2 . . ?
C33D C34D H34D 120.2 . . ?
C34D C35D C36D 120.2(5) . . ?
C34D C35D H35D 119.9 . . ?
C36D C35D H35D 119.9 . . ?
C31D C36D C35D 120.6(5) . . ?
C31D C36D H36D 119.7 . . ?
C35D C36D H36D 119.7 . . ?
C42D C41D C46D 118.9(4) . . ?
C42D C41D P1D 124.0(3) . . ?
C46D C41D P1D 117.0(3) . . ?
C41D C42D C43D 120.1(4) . . ?
C41D C42D H42D 119.9 . . ?
C43D C42D H42D 119.9 . . ?
C42D C43D C44D 120.6(5) . . ?
C42D C43D H43D 119.7 . . ?
C44D C43D H43D 119.7 . . ?
C45D C44D C43D 119.4(4) . . ?
C45D C44D H44D 120.3 . . ?
C43D C44D H44D 120.3 . . ?
C46D C45D C44D 120.0(4) . . ?
C46D C45D H45D 120.0 . . ?
C44D C45D H45D 120.0 . . ?
C45D C46D C41D 120.9(4) . . ?
C45D C46D H46D 119.5 . . ?
C41D C46D H46D 119.5 . . ?
C56D C51D C52D 119.8(5) . . ?
C56D C51D P2D 123.0(4) . . ?
C52D C51D P2D 117.2(4) . . ?
C53D C52D C51D 120.1(6) . . ?
C53D C52D H52D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C52D C53D C54D 119.8(7) . . ?
C52D C53D H53D 120.1 . . ?
C54D C53D H53D 120.1 . . ?
C53D C54D C55D 120.4(6) . . ?
C53D C54D H54D 119.8 . . ?
C55D C54D H54D 119.8 . . ?
C56D C55D C54D 119.8(6) . . ?
C56D C55D H55D 120.1 . . ?
C54D C55D H55D 120.1 . . ?
C51D C56D C55D 120.0(6) . . ?
C51D C56D H56D 120.0 . . ?
C55D C56D H56D 120.0 . . ?
C66D C61D C62D 119.0(4) . . ?
C66D C61D P2D 123.6(3) . . ?
C62D C61D P2D 117.2(4) . . ?
C63D C62D C61D 120.4(5) . . ?
C63D C62D H62D 119.8 . . ?
C61D C62D H62D 119.8 . . ?
C62D C63D C64D 120.3(5) . . ?
C62D C63D H63D 119.8 . . ?
C64D C63D H63D 119.8 . . ?
C65D C64D C63D 119.9(5) . . ?
C65D C64D H64D 120.0 . . ?
C63D C64D H64D 120.0 . . ?
C64D C65D C66D 120.3(5) . . ?
C64D C65D H65D 119.9 . . ?
C66D C65D H65D 119.9 . . ?
C65D C66D C61D 120.0(4) . . ?
C65D C66D H66D 120.0 . . ?
C61D C66D H66D 120.0 . . ?
N1D C401 C402 112.3(4) . . ?
N1D C401 C410 120.9(4) . . ?
C402 C401 C410 126.8(5) . . ?
C401 C402 C403 106.0(4) . . ?
C401 C402 H402 127.0 . . ?
C403 C402 H402 127.0 . . ?
C402 C403 C404 106.3(4) . . ?
C402 C403 C411 123.8(5) . . ?
C404 C403 C411 129.9(5) . . ?
N1D C404 C403 109.7(4) . . ?
N1D C404 C405 116.7(4) . . ?
C403 C404 C405 133.4(4) . . ?
N2D C405 C406 120.9(5) . . ?
N2D C405 C404 114.8(4) . . ?
C406 C405 C404 124.3(4) . . ?
C407 C406 C405 119.3(5) . . ?
C407 C406 H406 120.4 . . ?
C405 C406 H406 120.4 . . ?
C406 C407 C408 119.8(5) . . ?
C406 C407 H407 120.1 . . ?
C408 C407 H407 120.1 . . ?
C409 C408 C407 117.7(5) . . ?
C409 C408 H408 121.1 . . ?
C407 C408 H408 121.1 . . ?
N2D C409 C408 122.7(4) . . ?
N2D C409 H409 118.6 . . ?
C408 C409 H409 118.6 . . ?
F3D C410 F1D 107.7(4) . . ?
F3D C410 F2D 105.4(5) . . ?
F1D C410 F2D 104.3(4) . . ?
F3D C410 C401 114.5(4) . . ?
F1D C410 C401 111.2(4) . . ?
F2D C410 C401 113.0(4) . . ?
F4D C411 F5D 104.8(4) . . ?
F4D C411 F6D 105.7(4) . . ?
F5D C411 F6D 105.2(4) . . ?
F4D C411 C403 114.1(4) . . ?
F5D C411 C403 114.7(4) . . ?
F6D C411 C403 111.5(5) . . ?
Cl11 C1 Cl12 115.4(6) . . ?
Cl11 C1 H1A 108.4 . . ?
Cl12 C1 H1A 108.4 . . ?
Cl11 C1 H1B 108.4 . . ?
Cl12 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
Cl22 C2 Cl21 113.9(6) . . ?
Cl22 C2 H2A 108.8 . . ?
Cl21 C2 H2A 108.8 . . ?
Cl22 C2 H2B 108.8 . . ?
Cl21 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
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
Cu1A N1A 2.014(4) . ?
Cu1A N2A 2.100(4) . ?
Cu1A P2A 2.2042(11) . ?
Cu1A P1A 2.2785(12) . ?
P1A C41A 1.827(5) . ?
P1A C31A 1.835(5) . ?
P1A C11A 1.840(4) . ?
P2A C61A 1.815(5) . ?
P2A C51A 1.836(5) . ?
P2A C21A 1.837(5) . ?
F1A C110 1.345(6) . ?
F2A C110 1.348(7) . ?
F3A C110 1.339(6) . ?
F4A C111 1.357(6) . ?
F5A C111 1.339(7) . ?
F6A C111 1.348(5) . ?
O1A C22A 1.389(6) . ?
O1A C12A 1.395(5) . ?
N1A C101 1.357(6) . ?
N1A C104 1.359(6) . ?
N2A C109 1.342(6) . ?
N2A C105 1.365(6) . ?
C11A C12A 1.392(6) . ?
C11A C16A 1.409(6) . ?
C12A C13A 1.389(6) . ?
C13A C14A 1.386(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.390(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.401(6) . ?
C21A C22A 1.403(6) . ?
C22A C23A 1.388(7) . ?
C23A C24A 1.391(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.392(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.401(6) . ?
C31A C36A 1.404(7) . ?
C32A C33A 1.392(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.385(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.397(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.399(8) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.382(7) . ?
C41A C46A 1.399(7) . ?
C42A C43A 1.400(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.367(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.394(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.384(7) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.379(7) . ?
C51A C52A 1.398(7) . ?
C52A C53A 1.395(7) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.369(9) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.381(8) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.391(7) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C62A 1.390(8) . ?
C61A C66A 1.397(7) . ?
C62A C63A 1.396(9) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.386(10) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.370(11) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.395(8) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C101 C102 1.394(6) . ?
C101 C110 1.466(7) . ?
C102 C103 1.403(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.413(6) . ?
C103 C111 1.475(7) . ?
C104 C105 1.475(6) . ?
C105 C106 1.385(7) . ?
C106 C107 1.394(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.385(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.394(7) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
Cu1B N1B 2.020(3) . ?
Cu1B N2B 2.106(4) . ?
Cu1B P2B 2.2263(11) . ?
Cu1B P1B 2.2835(12) . ?
P1B C11B 1.828(4) . ?
P1B C41B 1.836(5) . ?
P1B C31B 1.837(5) . ?
P2B C21B 1.822(5) . ?
P2B C51B 1.824(5) . ?
P2B C61B 1.831(5) . ?
F1B C210 1.338(6) . ?
F2B C210 1.369(6) . ?
F3B C210 1.349(6) . ?
F4B C211 1.349(5) . ?
F5B C211 1.358(7) . ?
F6B C211 1.348(6) . ?
O1B C12B 1.392(5) . ?
O1B C22B 1.392(6) . ?
N1B C201 1.360(6) . ?
N1B C204 1.361(6) . ?
N2B C209 1.341(6) . ?
N2B C205 1.359(6) . ?
C11B C16B 1.398(6) . ?
C11B C12B 1.409(6) . ?
C12B C13B 1.389(6) . ?
C13B C14B 1.386(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.390(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.380(6) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.400(6) . ?
C21B C26B 1.408(6) . ?
C22B C23B 1.380(7) . ?
C23B C24B 1.384(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.386(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.388(7) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C32B 1.391(7) . ?
C31B C36B 1.396(6) . ?
C32B C33B 1.381(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.388(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.381(9) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.398(8) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C42B 1.393(7) . ?
C41B C46B 1.398(7) . ?
C42B C43B 1.394(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.395(8) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.384(9) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.404(6) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C56B 1.387(7) . ?
C51B C52B 1.400(6) . ?
C52B C53B 1.391(7) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.398(9) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.377(8) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.396(7) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C62B 1.393(7) . ?
C61B C66B 1.398(7) . ?
C62B C63B 1.398(8) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.377(10) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.382(10) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.398(8) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C201 C202 1.393(6) . ?
C201 C210 1.469(7) . ?
C202 C203 1.398(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.416(6) . ?
C203 C211 1.476(7) . ?
C204 C205 1.463(6) . ?
C205 C206 1.392(7) . ?
C206 C207 1.392(7) . ?
C206 H206 0.9500 . ?
C207 C208 1.397(7) . ?
C207 H207 0.9500 . ?
C208 C209 1.381(7) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
Cu1C N1C 2.016(4) . ?
Cu1C N2C 2.118(4) . ?
Cu1C P2C 2.2362(12) . ?
Cu1C P1C 2.2920(11) . ?
P1C C41C 1.820(5) . ?
P1C C31C 1.827(5) . ?
P1C C11C 1.841(5) . ?
P2C C21C 1.831(4) . ?
P2C C51C 1.837(5) . ?
P2C C61C 1.841(5) . ?
F1C C310 1.326(7) . ?
F2C C310 1.335(7) . ?
F3C C310 1.305(7) . ?
F4C C311 1.351(6) . ?
F5C C311 1.362(6) . ?
F6C C311 1.349(6) . ?
O1C C22C 1.381(5) . ?
O1C C16C 1.408(5) . ?
N1C C301 1.350(7) . ?
N1C C304 1.378(6) . ?
N2C C309 1.335(7) . ?
N2C C305 1.354(6) . ?
C11C C16C 1.392(7) . ?
C11C C12C 1.411(6) . ?
C12C C13C 1.384(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.386(8) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.403(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.384(7) . ?
C15C H15C 0.9500 . ?
C21C C26C 1.394(6) . ?
C21C C22C 1.408(6) . ?
C22C C23C 1.384(6) . ?
C23C C24C 1.385(7) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.400(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.379(7) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C36C 1.394(7) . ?
C31C C32C 1.402(6) . ?
C32C C33C 1.394(7) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.385(8) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.392(8) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.392(7) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C41C C46C 1.396(7) . ?
C41C C42C 1.406(6) . ?
C42C C43C 1.374(7) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.397(7) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.387(7) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.395(7) . ?
C45C H45C 0.9500 . ?
C46C H46C 0.9500 . ?
C51C C56C 1.389(7) . ?
C51C C52C 1.406(7) . ?
C52C C53C 1.389(7) . ?
C52C H52C 0.9500 . ?
C53C C54C 1.388(9) . ?
C53C H53C 0.9500 . ?
C54C C55C 1.376(8) . ?
C54C H54C 0.9500 . ?
C55C C56C 1.396(8) . ?
C55C H55C 0.9500 . ?
C56C H56C 0.9500 . ?
C61C C62C 1.379(7) . ?
C61C C66C 1.407(6) . ?
C62C C63C 1.394(7) . ?
C62C H62C 0.9500 . ?
C63C C64C 1.397(7) . ?
C63C H63C 0.9500 . ?
C64C C65C 1.383(8) . ?
C64C H64C 0.9500 . ?
C65C C66C 1.398(7) . ?
C65C H65C 0.9500 . ?
C66C H66C 0.9500 . ?
C301 C302 1.379(7) . ?
C301 C310 1.487(7) . ?
C302 C303 1.394(8) . ?
C302 H302 0.9500 . ?
C303 C304 1.403(7) . ?
C303 C311 1.474(6) . ?
C304 C305 1.467(7) . ?
C305 C306 1.391(7) . ?
C306 C307 1.394(8) . ?
C306 H306 0.9500 . ?
C307 C308 1.381(8) . ?
C307 H307 0.9500 . ?
C308 C309 1.387(7) . ?
C308 H308 0.9500 . ?
C309 H309 0.9500 . ?
Cu1D N1D 2.047(4) . ?
Cu1D N2D 2.108(4) . ?
Cu1D P2D 2.2324(12) . ?
Cu1D P1D 2.2632(11) . ?
P1D C41D 1.821(5) . ?
P1D C31D 1.831(5) . ?
P1D C11D 1.841(5) . ?
P2D C51D 1.823(5) . ?
P2D C61D 1.828(5) . ?
P2D C21D 1.837(4) . ?
F1D C410 1.340(7) . ?
F2D C410 1.350(6) . ?
F3D C410 1.324(6) . ?
F4D C411 1.342(6) . ?
F5D C411 1.349(6) . ?
F6D C411 1.357(7) . ?
O1D C22D 1.390(5) . ?
O1D C12D 1.392(5) . ?
N1D C401 1.351(7) . ?
N1D C404 1.380(6) . ?
N2D C409 1.331(7) . ?
N2D C405 1.363(6) . ?
C11D C16D 1.400(6) . ?
C11D C12D 1.403(7) . ?
C12D C13D 1.377(7) . ?
C13D C14D 1.395(7) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.379(8) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.396(7) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C21D C22D 1.396(6) . ?
C21D C26D 1.404(6) . ?
C22D C23D 1.395(6) . ?
C23D C24D 1.385(7) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.392(8) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.392(7) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C32D 1.396(6) . ?
C31D C36D 1.397(6) . ?
C32D C33D 1.402(7) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.388(8) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.385(8) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.402(7) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C41D C42D 1.384(7) . ?
C41D C46D 1.411(6) . ?
C42D C43D 1.390(7) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.405(7) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.384(7) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.383(6) . ?
C45D H45D 0.9500 . ?
C46D H46D 0.9500 . ?
C51D C56D 1.388(7) . ?
C51D C52D 1.402(8) . ?
C52D C53D 1.384(8) . ?
C52D H52D 0.9500 . ?
C53D C54D 1.387(12) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.392(12) . ?
C54D H54D 0.9500 . ?
C55D C56D 1.392(8) . ?
C55D H55D 0.9500 . ?
C56D H56D 0.9500 . ?
C61D C66D 1.398(7) . ?
C61D C62D 1.406(6) . ?
C62D C63D 1.370(8) . ?
C62D H62D 0.9500 . ?
C63D C64D 1.397(8) . ?
C63D H63D 0.9500 . ?
C64D C65D 1.379(7) . ?
C64D H64D 0.9500 . ?
C65D C66D 1.390(7) . ?
C65D H65D 0.9500 . ?
C66D H66D 0.9500 . ?
C401 C402 1.389(7) . ?
C401 C410 1.479(7) . ?
C402 C403 1.394(7) . ?
C402 H402 0.9500 . ?
C403 C404 1.417(7) . ?
C403 C411 1.482(6) . ?
C404 C405 1.472(7) . ?
C405 C406 1.401(7) . ?
C406 C407 1.377(8) . ?
C406 H406 0.9500 . ?
C407 C408 1.404(7) . ?
C407 H407 0.9500 . ?
C408 C409 1.398(7) . ?
C408 H408 0.9500 . ?
C409 H409 0.9500 . ?
C1 Cl11 1.705(12) . ?
C1 Cl12 1.728(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl22 1.744(11) . ?
C2 Cl21 1.755(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
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
C41A P1A C11A C12A 155.0(4) . . . . ?
C31A P1A C11A C12A -97.1(4) . . . . ?
Cu1A P1A C11A C12A 39.6(4) . . . . ?
C41A P1A C11A C16A -22.4(5) . . . . ?
C31A P1A C11A C16A 85.5(4) . . . . ?
Cu1A P1A C11A C16A -137.8(4) . . . . ?
C16A C11A C12A C13A 1.8(7) . . . . ?
P1A C11A C12A C13A -175.7(4) . . . . ?
C16A C11A C12A O1A 177.3(4) . . . . ?
P1A C11A C12A O1A -0.2(6) . . . . ?
C22A O1A C12A C13A -107.1(5) . . . . ?
C22A O1A C12A C11A 77.2(5) . . . . ?
C11A C12A C13A C14A -1.7(8) . . . . ?
O1A C12A C13A C14A -177.3(5) . . . . ?
C12A C13A C14A C15A 0.1(9) . . . . ?
C13A C14A C15A C16A 1.4(9) . . . . ?
C14A C15A C16A C11A -1.3(8) . . . . ?
C12A C11A C16A C15A -0.3(7) . . . . ?
P1A C11A C16A C15A 177.1(4) . . . . ?
C61A P2A C21A C26A 110.0(4) . . . . ?
C51A P2A C21A C26A 0.2(4) . . . . ?
Cu1A P2A C21A C26A -128.0(3) . . . . ?
C61A P2A C21A C22A -78.7(4) . . . . ?
C51A P2A C21A C22A 171.5(3) . . . . ?
Cu1A P2A C21A C22A 43.3(4) . . . . ?
C12A O1A C22A C23A 30.3(5) . . . . ?
C12A O1A C22A C21A -151.6(4) . . . . ?
C26A C21A C22A C23A 4.0(6) . . . . ?
P2A C21A C22A C23A -167.8(3) . . . . ?
C26A C21A C22A O1A -174.1(4) . . . . ?
P2A C21A C22A O1A 14.1(5) . . . . ?
O1A C22A C23A C24A 176.0(4) . . . . ?
C21A C22A C23A C24A -2.0(7) . . . . ?
C22A C23A C24A C25A -1.2(7) . . . . ?
C23A C24A C25A C26A 2.1(7) . . . . ?
C24A C25A C26A C21A 0.0(7) . . . . ?
C22A C21A C26A C25A -3.0(6) . . . . ?
P2A C21A C26A C25A 168.3(4) . . . . ?
C41A P1A C31A C32A -110.5(4) . . . . ?
C11A P1A C31A C32A 144.1(4) . . . . ?
Cu1A P1A C31A C32A 16.0(4) . . . . ?
C41A P1A C31A C36A 68.9(4) . . . . ?
C11A P1A C31A C36A -36.5(4) . . . . ?
Cu1A P1A C31A C36A -164.6(3) . . . . ?
C36A C31A C32A C33A -0.7(7) . . . . ?
P1A C31A C32A C33A 178.8(4) . . . . ?
C31A C32A C33A C34A 0.7(8) . . . . ?
C32A C33A C34A C35A 0.0(8) . . . . ?
C33A C34A C35A C36A -0.6(8) . . . . ?
C34A C35A C36A C31A 0.6(7) . . . . ?
C32A C31A C36A C35A 0.0(7) . . . . ?
P1A C31A C36A C35A -179.4(4) . . . . ?
C31A P1A C41A C42A 13.4(4) . . . . ?
C11A P1A C41A C42A 119.1(4) . . . . ?
Cu1A P1A C41A C42A -123.2(4) . . . . ?
C31A P1A C41A C46A -171.4(3) . . . . ?
C11A P1A C41A C46A -65.7(4) . . . . ?
Cu1A P1A C41A C46A 52.0(4) . . . . ?
C46A C41A C42A C43A 1.5(7) . . . . ?
P1A C41A C42A C43A 176.5(4) . . . . ?
C41A C42A C43A C44A -0.5(8) . . . . ?
C42A C43A C44A C45A -0.5(8) . . . . ?
C43A C44A C45A C46A 0.4(8) . . . . ?
C44A C45A C46A C41A 0.6(7) . . . . ?
C42A C41A C46A C45A -1.6(7) . . . . ?
P1A C41A C46A C45A -176.9(4) . . . . ?
C61A P2A C51A C56A -8.3(5) . . . . ?
C21A P2A C51A C56A 102.3(5) . . . . ?
Cu1A P2A C51A C56A -137.2(4) . . . . ?
C61A P2A C51A C52A 169.9(4) . . . . ?
C21A P2A C51A C52A -79.4(5) . . . . ?
Cu1A P2A C51A C52A 41.0(5) . . . . ?
C56A C51A C52A C53A -1.0(9) . . . . ?
P2A C51A C52A C53A -179.4(5) . . . . ?
C51A C52A C53A C54A 1.2(11) . . . . ?
C52A C53A C54A C55A 0.5(11) . . . . ?
C53A C54A C55A C56A -2.3(10) . . . . ?
C52A C51A C56A C55A -0.8(8) . . . . ?
P2A C51A C56A C55A 177.5(5) . . . . ?
C54A C55A C56A C51A 2.4(10) . . . . ?
C51A P2A C61A C62A -79.0(4) . . . . ?
C21A P2A C61A C62A 171.8(4) . . . . ?
Cu1A P2A C61A C62A 53.6(4) . . . . ?
C51A P2A C61A C66A 104.0(4) . . . . ?
C21A P2A C61A C66A -5.1(4) . . . . ?
Cu1A P2A C61A C66A -123.3(4) . . . . ?
C66A C61A C62A C63A 0.4(8) . . . . ?
P2A C61A C62A C63A -176.6(4) . . . . ?
C61A C62A C63A C64A 2.1(8) . . . . ?
C62A C63A C64A C65A -3.2(9) . . . . ?
C63A C64A C65A C66A 1.8(9) . . . . ?
C64A C65A C66A C61A 0.8(9) . . . . ?
C62A C61A C66A C65A -1.9(7) . . . . ?
P2A C61A C66A C65A 175.0(4) . . . . ?
C104 N1A C101 C102 -0.8(6) . . . . ?
Cu1A N1A C101 C102 -163.9(4) . . . . ?
C104 N1A C101 C110 -177.1(5) . . . . ?
Cu1A N1A C101 C110 19.8(8) . . . . ?
N1A C101 C102 C103 0.8(6) . . . . ?
C110 C101 C102 C103 176.9(5) . . . . ?
C101 C102 C103 C104 -0.5(6) . . . . ?
C101 C102 C103 C111 178.5(5) . . . . ?
C101 N1A C104 C103 0.5(5) . . . . ?
Cu1A N1A C104 C103 168.1(3) . . . . ?
C101 N1A C104 C105 -178.3(4) . . . . ?
Cu1A N1A C104 C105 -10.7(5) . . . . ?
C102 C103 C104 N1A 0.0(5) . . . . ?
C111 C103 C104 N1A -178.9(5) . . . . ?
C102 C103 C104 C105 178.5(5) . . . . ?
C111 C103 C104 C105 -0.4(9) . . . . ?
C109 N2A C105 C106 -0.7(6) . . . . ?
Cu1A N2A C105 C106 172.9(4) . . . . ?
C109 N2A C105 C104 179.8(4) . . . . ?
Cu1A N2A C105 C104 -6.5(5) . . . . ?
N1A C104 C105 N2A 11.6(6) . . . . ?
C103 C104 C105 N2A -166.8(5) . . . . ?
N1A C104 C105 C106 -167.8(4) . . . . ?
C103 C104 C105 C106 13.8(8) . . . . ?
N2A C105 C106 C107 1.2(7) . . . . ?
C104 C105 C106 C107 -179.4(4) . . . . ?
C105 C106 C107 C108 -0.9(7) . . . . ?
C106 C107 C108 C109 0.2(7) . . . . ?
C105 N2A C109 C108 0.0(7) . . . . ?
Cu1A N2A C109 C108 -172.5(4) . . . . ?
C107 C108 C109 N2A 0.3(7) . . . . ?
N1A C101 C110 F3A -44.2(7) . . . . ?
C102 C101 C110 F3A 140.1(5) . . . . ?
N1A C101 C110 F1A -164.9(5) . . . . ?
C102 C101 C110 F1A 19.4(8) . . . . ?
N1A C101 C110 F2A 77.1(6) . . . . ?
C102 C101 C110 F2A -98.6(6) . . . . ?
C102 C103 C111 F5A 112.2(5) . . . . ?
C104 C103 C111 F5A -69.1(7) . . . . ?
C102 C103 C111 F6A -7.1(7) . . . . ?
C104 C103 C111 F6A 171.5(5) . . . . ?
C102 C103 C111 F4A -126.5(5) . . . . ?
C104 C103 C111 F4A 52.2(7) . . . . ?
C41B P1B C11B C16B 21.3(4) . . . . ?
C31B P1B C11B C16B -86.6(4) . . . . ?
Cu1B P1B C11B C16B 137.6(4) . . . . ?
C41B P1B C11B C12B -157.0(4) . . . . ?
C31B P1B C11B C12B 95.1(4) . . . . ?
Cu1B P1B C11B C12B -40.7(4) . . . . ?
C22B O1B C12B C13B 107.7(5) . . . . ?
C22B O1B C12B C11B -75.7(5) . . . . ?
C16B C11B C12B C13B -1.7(7) . . . . ?
P1B C11B C12B C13B 176.7(4) . . . . ?
C16B C11B C12B O1B -178.3(4) . . . . ?
P1B C11B C12B O1B 0.1(6) . . . . ?
O1B C12B C13B C14B 177.4(5) . . . . ?
C11B C12B C13B C14B 0.7(8) . . . . ?
C12B C13B C14B C15B 0.8(9) . . . . ?
C13B C14B C15B C16B -1.4(9) . . . . ?
C14B C15B C16B C11B 0.4(8) . . . . ?
C12B C11B C16B C15B 1.1(7) . . . . ?
P1B C11B C16B C15B -177.2(4) . . . . ?
C51B P2B C21B C22B -173.9(3) . . . . ?
C61B P2B C21B C22B 78.8(4) . . . . ?
Cu1B P2B C21B C22B -44.4(4) . . . . ?
C51B P2B C21B C26B -3.7(4) . . . . ?
C61B P2B C21B C26B -111.0(4) . . . . ?
Cu1B P2B C21B C26B 125.8(4) . . . . ?
C12B O1B C22B C23B -30.9(5) . . . . ?
C12B O1B C22B C21B 151.0(4) . . . . ?
C26B C21B C22B C23B -3.4(6) . . . . ?
P2B C21B C22B C23B 167.4(3) . . . . ?
C26B C21B C22B O1B 174.7(4) . . . . ?
P2B C21B C22B O1B -14.4(5) . . . . ?
O1B C22B C23B C24B -176.4(4) . . . . ?
C21B C22B C23B C24B 1.7(7) . . . . ?
C22B C23B C24B C25B 1.5(7) . . . . ?
C23B C24B C25B C26B -2.7(7) . . . . ?
C24B C25B C26B C21B 0.8(7) . . . . ?
C22B C21B C26B C25B 2.2(6) . . . . ?
P2B C21B C26B C25B -168.1(4) . . . . ?
C11B P1B C31B C32B 33.1(4) . . . . ?
C41B P1B C31B C32B -72.1(4) . . . . ?
Cu1B P1B C31B C32B 160.4(3) . . . . ?
C11B P1B C31B C36B -145.7(4) . . . . ?
C41B P1B C31B C36B 109.1(4) . . . . ?
Cu1B P1B C31B C36B -18.4(4) . . . . ?
C36B C31B C32B C33B -0.3(7) . . . . ?
P1B C31B C32B C33B -179.1(4) . . . . ?
C31B C32B C33B C34B -0.6(7) . . . . ?
C32B C33B C34B C35B 0.8(8) . . . . ?
C33B C34B C35B C36B -0.2(8) . . . . ?
C32B C31B C36B C35B 0.9(7) . . . . ?
P1B C31B C36B C35B 179.7(4) . . . . ?
C34B C35B C36B C31B -0.7(8) . . . . ?
C11B P1B C41B C42B 69.2(4) . . . . ?
C31B P1B C41B C42B 175.2(3) . . . . ?
Cu1B P1B C41B C42B -48.2(4) . . . . ?
C11B P1B C41B C46B -115.2(4) . . . . ?
C31B P1B C41B C46B -9.2(4) . . . . ?
Cu1B P1B C41B C46B 127.3(4) . . . . ?
C46B C41B C42B C43B 1.8(7) . . . . ?
P1B C41B C42B C43B 177.6(3) . . . . ?
C41B C42B C43B C44B -0.9(7) . . . . ?
C42B C43B C44B C45B -0.8(7) . . . . ?
C43B C44B C45B C46B 1.5(7) . . . . ?
C42B C41B C46B C45B -1.1(7) . . . . ?
P1B C41B C46B C45B -176.5(4) . . . . ?
C44B C45B C46B C41B -0.5(7) . . . . ?
C21B P2B C51B C56B 98.0(4) . . . . ?
C61B P2B C51B C56B -153.0(4) . . . . ?
Cu1B P2B C51B C56B -23.2(5) . . . . ?
C21B P2B C51B C52B -79.7(5) . . . . ?
C61B P2B C51B C52B 29.3(5) . . . . ?
Cu1B P2B C51B C52B 159.2(4) . . . . ?
C56B C51B C52B C53B 0.8(9) . . . . ?
P2B C51B C52B C53B 178.4(5) . . . . ?
C51B C52B C53B C54B 0.5(10) . . . . ?
C52B C53B C54B C55B -0.9(11) . . . . ?
C53B C54B C55B C56B -0.2(10) . . . . ?
C52B C51B C56B C55B -1.9(9) . . . . ?
P2B C51B C56B C55B -179.6(5) . . . . ?
C54B C55B C56B C51B 1.6(9) . . . . ?
C21B P2B C61B C62B 1.9(4) . . . . ?
C51B P2B C61B C62B -105.5(4) . . . . ?
Cu1B P2B C61B C62B 120.9(4) . . . . ?
C21B P2B C61B C66B -174.4(4) . . . . ?
C51B P2B C61B C66B 78.2(4) . . . . ?
Cu1B P2B C61B C66B -55.4(4) . . . . ?
C66B C61B C62B C63B 0.8(7) . . . . ?
P2B C61B C62B C63B -175.5(4) . . . . ?
C61B C62B C63B C64B 0.6(9) . . . . ?
C62B C63B C64B C65B -2.7(9) . . . . ?
C63B C64B C65B C66B 3.5(9) . . . . ?
C62B C61B C66B C65B 0.0(8) . . . . ?
P2B C61B C66B C65B 176.5(4) . . . . ?
C64B C65B C66B C61B -2.1(9) . . . . ?
C204 N1B C201 C202 1.2(5) . . . . ?
Cu1B N1B C201 C202 163.7(4) . . . . ?
C204 N1B C201 C210 177.5(5) . . . . ?
Cu1B N1B C201 C210 -20.0(7) . . . . ?
N1B C201 C202 C203 -1.2(6) . . . . ?
C210 C201 C202 C203 -177.2(5) . . . . ?
C201 C202 C203 C204 0.6(5) . . . . ?
C201 C202 C203 C211 -177.8(5) . . . . ?
C201 N1B C204 C203 -0.7(5) . . . . ?
Cu1B N1B C204 C203 -168.0(3) . . . . ?
C201 N1B C204 C205 177.8(4) . . . . ?
Cu1B N1B C204 C205 10.5(5) . . . . ?
C202 C203 C204 N1B 0.1(5) . . . . ?
C211 C203 C204 N1B 178.3(5) . . . . ?
C202 C203 C204 C205 -178.2(5) . . . . ?
C211 C203 C204 C205 0.0(9) . . . . ?
C209 N2B C205 C206 -0.1(6) . . . . ?
Cu1B N2B C205 C206 -172.7(3) . . . . ?
C209 N2B C205 C204 179.8(4) . . . . ?
Cu1B N2B C205 C204 7.2(5) . . . . ?
N1B C204 C205 N2B -12.0(6) . . . . ?
C203 C204 C205 N2B 166.1(5) . . . . ?
N1B C204 C205 C206 167.9(4) . . . . ?
C203 C204 C205 C206 -14.0(8) . . . . ?
N2B C205 C206 C207 -0.8(7) . . . . ?
C204 C205 C206 C207 179.3(4) . . . . ?
C205 C206 C207 C208 1.2(7) . . . . ?
C206 C207 C208 C209 -0.8(7) . . . . ?
C205 N2B C209 C208 0.6(7) . . . . ?
Cu1B N2B C209 C208 171.9(4) . . . . ?
C207 C208 C209 N2B -0.2(8) . . . . ?
N1B C201 C210 F1B 38.6(7) . . . . ?
C202 C201 C210 F1B -145.7(5) . . . . ?
N1B C201 C210 F3B 160.3(4) . . . . ?
C202 C201 C210 F3B -24.1(8) . . . . ?
N1B C201 C210 F2B -80.5(6) . . . . ?
C202 C201 C210 F2B 95.2(6) . . . . ?
C202 C203 C211 F6B 125.7(5) . . . . ?
C204 C203 C211 F6B -52.3(7) . . . . ?
C202 C203 C211 F4B 6.3(7) . . . . ?
C204 C203 C211 F4B -171.7(5) . . . . ?
C202 C203 C211 F5B -114.1(5) . . . . ?
C204 C203 C211 F5B 67.9(7) . . . . ?
C41C P1C C11C C16C -163.8(3) . . . . ?
C31C P1C C11C C16C 87.8(4) . . . . ?
Cu1C P1C C11C C16C -42.8(4) . . . . ?
C41C P1C C11C C12C 13.6(4) . . . . ?
C31C P1C C11C C12C -94.7(4) . . . . ?
Cu1C P1C C11C C12C 134.6(3) . . . . ?
C16C C11C C12C C13C 0.3(6) . . . . ?
P1C C11C C12C C13C -177.2(4) . . . . ?
C11C C12C C13C C14C -0.3(7) . . . . ?
C12C C13C C14C C15C 0.3(7) . . . . ?
C13C C14C C15C C16C -0.2(7) . . . . ?
C14C C15C C16C C11C 0.1(7) . . . . ?
C14C C15C C16C O1C 175.2(4) . . . . ?
C12C C11C C16C C15C -0.2(6) . . . . ?
P1C C11C C16C C15C 177.4(3) . . . . ?
C12C C11C C16C O1C -175.2(4) . . . . ?
P1C C11C C16C O1C 2.5(5) . . . . ?
C22C O1C C16C C15C 105.8(5) . . . . ?
C22C O1C C16C C11C -79.0(5) . . . . ?
C51C P2C C21C C26C -8.9(4) . . . . ?
C61C P2C C21C C26C -114.1(4) . . . . ?
Cu1C P2C C21C C26C 125.3(4) . . . . ?
C51C P2C C21C C22C -177.8(4) . . . . ?
C61C P2C C21C C22C 77.0(4) . . . . ?
Cu1C P2C C21C C22C -43.6(4) . . . . ?
C16C O1C C22C C23C -30.7(6) . . . . ?
C16C O1C C22C C21C 152.0(4) . . . . ?
C26C C21C C22C O1C 176.0(4) . . . . ?
P2C C21C C22C O1C -14.6(6) . . . . ?
C26C C21C C22C C23C -1.4(7) . . . . ?
P2C C21C C22C C23C 168.1(4) . . . . ?
O1C C22C C23C C24C -176.4(4) . . . . ?
C21C C22C C23C C24C 0.8(7) . . . . ?
C22C C23C C24C C25C 0.9(8) . . . . ?
C23C C24C C25C C26C -2.0(8) . . . . ?
C24C C25C C26C C21C 1.3(8) . . . . ?
C22C C21C C26C C25C 0.4(7) . . . . ?
P2C C21C C26C C25C -168.7(4) . . . . ?
C41C P1C C31C C36C 108.9(4) . . . . ?
C11C P1C C31C C36C -144.9(4) . . . . ?
Cu1C P1C C31C C36C -19.1(4) . . . . ?
C41C P1C C31C C32C -72.2(4) . . . . ?
C11C P1C C31C C32C 34.0(4) . . . . ?
Cu1C P1C C31C C32C 159.8(3) . . . . ?
C36C C31C C32C C33C 0.3(7) . . . . ?
P1C C31C C32C C33C -178.7(4) . . . . ?
C31C C32C C33C C34C -0.5(8) . . . . ?
C32C C33C C34C C35C 0.7(8) . . . . ?
C33C C34C C35C C36C -0.6(8) . . . . ?
C34C C35C C36C C31C 0.4(8) . . . . ?
C32C C31C C36C C35C -0.2(7) . . . . ?
P1C C31C C36C C35C 178.8(4) . . . . ?
C31C P1C C41C C46C 5.2(5) . . . . ?
C11C P1C C41C C46C -101.7(4) . . . . ?
Cu1C P1C C41C C46C 137.5(4) . . . . ?
C31C P1C C41C C42C -172.6(4) . . . . ?
C11C P1C C41C C42C 80.6(4) . . . . ?
Cu1C P1C C41C C42C -40.2(4) . . . . ?
C46C C41C C42C C43C -0.3(7) . . . . ?
P1C C41C C42C C43C 177.6(4) . . . . ?
C41C C42C C43C C44C 0.3(7) . . . . ?
C42C C43C C44C C45C 0.3(8) . . . . ?
C43C C44C C45C C46C -0.9(8) . . . . ?
C44C C45C C46C C41C 0.9(8) . . . . ?
C42C C41C C46C C45C -0.3(7) . . . . ?
P1C C41C C46C C45C -177.9(4) . . . . ?
C21C P2C C51C C56C 89.6(4) . . . . ?
C61C P2C C51C C56C -162.7(4) . . . . ?
Cu1C P2C C51C C56C -33.5(5) . . . . ?
C21C P2C C51C C52C -83.8(4) . . . . ?
C61C P2C C51C C52C 23.9(4) . . . . ?
Cu1C P2C C51C C52C 153.1(3) . . . . ?
C56C C51C C52C C53C -2.3(7) . . . . ?
P2C C51C C52C C53C 171.0(4) . . . . ?
C51C C52C C53C C54C 0.7(8) . . . . ?
C52C C53C C54C C55C 0.8(8) . . . . ?
C53C C54C C55C C56C -0.8(9) . . . . ?
C52C C51C C56C C55C 2.3(8) . . . . ?
P2C C51C C56C C55C -171.3(5) . . . . ?
C54C C55C C56C C51C -0.8(9) . . . . ?
C21C P2C C61C C62C -5.1(4) . . . . ?
C51C P2C C61C C62C -109.9(4) . . . . ?
Cu1C P2C C61C C62C 112.9(4) . . . . ?
C21C P2C C61C C66C 175.4(4) . . . . ?
C51C P2C C61C C66C 70.6(4) . . . . ?
Cu1C P2C C61C C66C -66.6(4) . . . . ?
C66C C61C C62C C63C -1.2(7) . . . . ?
P2C C61C C62C C63C 179.4(4) . . . . ?
C61C C62C C63C C64C 0.1(7) . . . . ?
C62C C63C C64C C65C 1.3(8) . . . . ?
C63C C64C C65C C66C -1.5(8) . . . . ?
C64C C65C C66C C61C 0.5(8) . . . . ?
C62C C61C C66C C65C 0.9(7) . . . . ?
P2C C61C C66C C65C -179.6(4) . . . . ?
C304 N1C C301 C302 0.3(5) . . . . ?
Cu1C N1C C301 C302 158.7(4) . . . . ?
C304 N1C C301 C310 -179.3(4) . . . . ?
Cu1C N1C C301 C310 -20.9(7) . . . . ?
N1C C301 C302 C303 0.1(5) . . . . ?
C310 C301 C302 C303 179.7(4) . . . . ?
C301 C302 C303 C304 -0.5(5) . . . . ?
C301 C302 C303 C311 -177.7(4) . . . . ?
C301 N1C C304 C303 -0.6(5) . . . . ?
Cu1C N1C C304 C303 -164.8(3) . . . . ?
C301 N1C C304 C305 176.6(4) . . . . ?
Cu1C N1C C304 C305 12.5(5) . . . . ?
C302 C303 C304 N1C 0.7(5) . . . . ?
C311 C303 C304 N1C 177.8(4) . . . . ?
C302 C303 C304 C305 -175.9(4) . . . . ?
C311 C303 C304 C305 1.2(8) . . . . ?
C309 N2C C305 C306 0.2(6) . . . . ?
Cu1C N2C C305 C306 -169.2(4) . . . . ?
C309 N2C C305 C304 -179.6(4) . . . . ?
Cu1C N2C C305 C304 11.0(5) . . . . ?
N1C C304 C305 N2C -15.8(6) . . . . ?
C303 C304 C305 N2C 160.6(5) . . . . ?
N1C C304 C305 C306 164.3(4) . . . . ?
C303 C304 C305 C306 -19.3(8) . . . . ?
N2C C305 C306 C307 0.3(7) . . . . ?
C304 C305 C306 C307 -179.9(5) . . . . ?
C305 C306 C307 C308 -0.8(8) . . . . ?
C306 C307 C308 C309 0.7(8) . . . . ?
C305 N2C C309 C308 -0.3(7) . . . . ?
Cu1C N2C C309 C308 167.4(4) . . . . ?
C307 C308 C309 N2C -0.2(8) . . . . ?
N1C C301 C310 F3C -171.3(5) . . . . ?
C302 C301 C310 F3C 9.1(8) . . . . ?
N1C C301 C310 F1C 67.5(7) . . . . ?
C302 C301 C310 F1C -112.1(6) . . . . ?
N1C C301 C310 F2C -50.7(7) . . . . ?
C302 C301 C310 F2C 129.7(6) . . . . ?
C302 C303 C311 F6C 122.1(5) . . . . ?
C304 C303 C311 F6C -54.6(7) . . . . ?
C302 C303 C311 F4C 2.5(6) . . . . ?
C304 C303 C311 F4C -174.1(4) . . . . ?
C302 C303 C311 F5C -117.3(5) . . . . ?
C304 C303 C311 F5C 66.1(6) . . . . ?
C41D P1D C11D C16D -11.6(4) . . . . ?
C31D P1D C11D C16D 97.2(4) . . . . ?
Cu1D P1D C11D C16D -131.6(3) . . . . ?
C41D P1D C11D C12D 164.9(3) . . . . ?
C31D P1D C11D C12D -86.3(4) . . . . ?
Cu1D P1D C11D C12D 44.9(4) . . . . ?
C22D O1D C12D C13D -103.7(5) . . . . ?
C22D O1D C12D C11D 81.2(5) . . . . ?
C16D C11D C12D C13D -1.3(6) . . . . ?
P1D C11D C12D C13D -178.0(4) . . . . ?
C16D C11D C12D O1D 173.7(4) . . . . ?
P1D C11D C12D O1D -3.1(5) . . . . ?
O1D C12D C13D C14D -174.0(4) . . . . ?
C11D C12D C13D C14D 1.0(7) . . . . ?
C12D C13D C14D C15D 0.0(7) . . . . ?
C13D C14D C15D C16D -0.7(8) . . . . ?
C14D C15D C16D C11D 0.4(7) . . . . ?
C12D C11D C16D C15D 0.6(6) . . . . ?
P1D C11D C16D C15D 177.1(3) . . . . ?
C51D P2D C21D C22D 174.2(4) . . . . ?
C61D P2D C21D C22D -79.0(4) . . . . ?
Cu1D P2D C21D C22D 43.5(4) . . . . ?
C51D P2D C21D C26D 4.5(5) . . . . ?
C61D P2D C21D C26D 111.4(4) . . . . ?
Cu1D P2D C21D C26D -126.1(4) . . . . ?
C12D O1D C22D C23D 29.9(7) . . . . ?
C12D O1D C22D C21D -151.9(4) . . . . ?
C26D C21D C22D O1D -176.3(4) . . . . ?
P2D C21D C22D O1D 13.4(6) . . . . ?
C26D C21D C22D C23D 2.0(7) . . . . ?
P2D C21D C22D C23D -168.4(4) . . . . ?
O1D C22D C23D C24D 176.3(5) . . . . ?
C21D C22D C23D C24D -1.8(7) . . . . ?
C22D C23D C24D C25D -1.4(8) . . . . ?
C23D C24D C25D C26D 4.3(8) . . . . ?
C24D C25D C26D C21D -4.0(8) . . . . ?
C22D C21D C26D C25D 1.0(7) . . . . ?
P2D C21D C26D C25D 170.7(4) . . . . ?
C41D P1D C31D C32D -107.9(4) . . . . ?
C11D P1D C31D C32D 144.4(4) . . . . ?
Cu1D P1D C31D C32D 19.1(4) . . . . ?
C41D P1D C31D C36D 73.1(4) . . . . ?
C11D P1D C31D C36D -34.6(4) . . . . ?
Cu1D P1D C31D C36D -159.8(3) . . . . ?
C36D C31D C32D C33D -0.5(7) . . . . ?
P1D C31D C32D C33D -179.5(4) . . . . ?
C31D C32D C33D C34D 0.9(8) . . . . ?
C32D C33D C34D C35D -0.7(8) . . . . ?
C33D C34D C35D C36D 0.1(8) . . . . ?
C32D C31D C36D C35D 0.0(7) . . . . ?
P1D C31D C36D C35D 178.9(4) . . . . ?
C34D C35D C36D C31D 0.2(8) . . . . ?
C31D P1D C41D C42D -1.5(5) . . . . ?
C11D P1D C41D C42D 104.9(4) . . . . ?
Cu1D P1D C41D C42D -134.5(4) . . . . ?
C31D P1D C41D C46D 174.2(3) . . . . ?
C11D P1D C41D C46D -79.4(4) . . . . ?
Cu1D P1D C41D C46D 41.2(4) . . . . ?
C46D C41D C42D C43D 0.2(7) . . . . ?
P1D C41D C42D C43D 175.8(4) . . . . ?
C41D C42D C43D C44D -0.6(8) . . . . ?
C42D C43D C44D C45D 0.1(8) . . . . ?
C43D C44D C45D C46D 0.6(7) . . . . ?
C44D C45D C46D C41D -1.0(7) . . . . ?
C42D C41D C46D C45D 0.5(7) . . . . ?
P1D C41D C46D C45D -175.4(3) . . . . ?
C61D P2D C51D C56D -49.5(5) . . . . ?
C21D P2D C51D C56D 58.8(5) . . . . ?
Cu1D P2D C51D C56D -176.1(4) . . . . ?
C61D P2D C51D C52D 129.7(4) . . . . ?
C21D P2D C51D C52D -122.0(4) . . . . ?
Cu1D P2D C51D C52D 3.1(5) . . . . ?
C56D C51D C52D C53D -0.9(8) . . . . ?
P2D C51D C52D C53D 179.9(4) . . . . ?
C51D C52D C53D C54D -1.8(9) . . . . ?
C52D C53D C54D C55D 2.8(9) . . . . ?
C53D C54D C55D C56D -1.1(9) . . . . ?
C52D C51D C56D C55D 2.5(8) . . . . ?
P2D C51D C56D C55D -178.3(4) . . . . ?
C54D C55D C56D C51D -1.5(9) . . . . ?
C51D P2D C61D C66D 123.7(4) . . . . ?
C21D P2D C61D C66D 15.2(4) . . . . ?
Cu1D P2D C61D C66D -105.6(4) . . . . ?
C51D P2D C61D C62D -59.9(4) . . . . ?
C21D P2D C61D C62D -168.4(4) . . . . ?
Cu1D P2D C61D C62D 70.8(4) . . . . ?
C66D C61D C62D C63D -1.8(8) . . . . ?
P2D C61D C62D C63D -178.4(4) . . . . ?
C61D C62D C63D C64D 0.3(9) . . . . ?
C62D C63D C64D C65D 0.7(9) . . . . ?
C63D C64D C65D C66D -0.3(8) . . . . ?
C64D C65D C66D C61D -1.3(7) . . . . ?
C62D C61D C66D C65D 2.3(7) . . . . ?
P2D C61D C66D C65D 178.6(3) . . . . ?
C404 N1D C401 C402 -0.1(5) . . . . ?
Cu1D N1D C401 C402 -159.1(4) . . . . ?
C404 N1D C401 C410 -177.4(4) . . . . ?
Cu1D N1D C401 C410 23.6(7) . . . . ?
N1D C401 C402 C403 -0.3(5) . . . . ?
C410 C401 C402 C403 176.9(4) . . . . ?
C401 C402 C403 C404 0.5(5) . . . . ?
C401 C402 C403 C411 179.3(4) . . . . ?
C401 N1D C404 C403 0.4(5) . . . . ?
Cu1D N1D C404 C403 165.3(3) . . . . ?
C401 N1D C404 C405 -175.4(4) . . . . ?
Cu1D N1D C404 C405 -10.5(5) . . . . ?
C402 C403 C404 N1D -0.6(5) . . . . ?
C411 C403 C404 N1D -179.3(4) . . . . ?
C402 C403 C404 C405 174.2(4) . . . . ?
C411 C403 C404 C405 -4.5(8) . . . . ?
C409 N2D C405 C406 -0.3(6) . . . . ?
Cu1D N2D C405 C406 168.7(4) . . . . ?
C409 N2D C405 C404 -179.2(4) . . . . ?
Cu1D N2D C405 C404 -10.2(5) . . . . ?
N1D C404 C405 N2D 14.0(5) . . . . ?
C403 C404 C405 N2D -160.5(4) . . . . ?
N1D C404 C405 C406 -164.9(4) . . . . ?
C403 C404 C405 C406 20.6(8) . . . . ?
N2D C405 C406 C407 0.1(7) . . . . ?
C404 C405 C406 C407 179.0(5) . . . . ?
C405 C406 C407 C408 -0.1(8) . . . . ?
C406 C407 C408 C409 0.2(8) . . . . ?
C405 N2D C409 C408 0.4(7) . . . . ?
Cu1D N2D C409 C408 -167.0(4) . . . . ?
C407 C408 C409 N2D -0.4(7) . . . . ?
N1D C401 C410 F3D -44.0(7) . . . . ?
C402 C401 C410 F3D 139.0(5) . . . . ?
N1D C401 C410 F1D -166.5(4) . . . . ?
C402 C401 C410 F1D 16.6(7) . . . . ?
N1D C401 C410 F2D 76.7(6) . . . . ?
C402 C401 C410 F2D -100.3(6) . . . . ?
C402 C403 C411 F4D -120.8(5) . . . . ?
C404 C403 C411 F4D 57.7(7) . . . . ?
C402 C403 C411 F5D 118.3(5) . . . . ?
C404 C403 C411 F5D -63.2(7) . . . . ?
C402 C403 C411 F6D -1.2(6) . . . . ?
C404 C403 C411 F6D 177.4(4) . . . . ?
