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#$Date: 2023-08-04 00:01:50 +0300 (Fri, 04 Aug 2023) $
#$Revision: 285436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569606.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_1569606
loop_
_publ_author_name
'Doettinger, Florian'
'Kleeberg, Christian'
'Queffélec, Clémence'
'Tschierlei, Stefanie'
'Pellegrin, Yann'
'Karnahl, Michael'
_publ_section_title
;
 Rich or poor: the impact of electron donation and withdrawal on the
 photophysical and photocatalytic properties of copper(i) complexes
;
_journal_issue                   14
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1039/D3CY00132F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C67 H56 Cu N2 O3 P2, 0.5 (F6 P), 0.5 (F6 P)'
_chemical_formula_sum            'C67 H56 Cu F6 N2 O3 P3'
_chemical_formula_weight         1207.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8402(2)
_cell_length_b                   19.2826(3)
_cell_length_c                   25.7915(3)
_cell_measurement_reflns_used    77598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.34
_cell_measurement_theta_min      2.86
_cell_volume                     6264.79(16)
_computing_cell_refinement
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_collection
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            186131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         77.735
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
   - Detector area scaling
   - B-factor correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       'fragment of plate'
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method
;
 From a solution of C010 in 1,2-Dichloroethan/EtOH layered with n-heptane at rt.
;
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.050
_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     780
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0374
_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)+(0.0448P)²+4.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                11739
_reflns_number_total             13292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00132f2.cif
_cod_data_source_block           tsc4ck
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1569606
_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.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44012(13) 0.69996(8) 0.67169(6) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.47109(14) 0.64430(9) 0.70654(6) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.498564 0.653540 0.742793 0.030 Uiso 1 1 calc R U . . .
C3 C 0.46230(13) 0.57676(9) 0.68909(6) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.42373(13) 0.56496(8) 0.63415(6) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.41409(14) 0.49724(8) 0.61095(7) 0.0261(3) Uani 1 1 d . . . . .
H5 H 0.435095 0.457873 0.632609 0.031 Uiso 1 1 calc R U . . .
C6 C 0.37547(13) 0.48832(8) 0.55860(6) 0.0249(3) Uani 1 1 d . . . . .
H6 H 0.368018 0.442732 0.544394 0.030 Uiso 1 1 calc R U . . .
C7 C 0.34580(12) 0.54632(8) 0.52443(6) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.30093(12) 0.53923(8) 0.46971(6) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.27600(14) 0.59903(9) 0.44106(6) 0.0265(3) Uani 1 1 d . . . . .
H9 H 0.245831 0.595835 0.404478 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29402(13) 0.66490(8) 0.46455(6) 0.0242(3) Uani 1 1 d . . . . .
C11 C 0.39637(12) 0.62323(8) 0.60163(6) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.35764(12) 0.61403(8) 0.54564(6) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.44612(16) 0.77273(9) 0.69207(7) 0.0305(4) Uani 1 1 d . . . . .
H13A H 0.404352 0.776715 0.719961 0.046 Uiso 1 1 calc R U . . .
H13B H 0.417665 0.804531 0.663148 0.046 Uiso 1 1 calc R U . . .
H13C H 0.520282 0.784645 0.706467 0.046 Uiso 1 1 calc R U . . .
C14 C 0.26895(17) 0.72867(9) 0.43166(7) 0.0332(4) Uani 1 1 d . . . . .
H14A H 0.251518 0.715756 0.394225 0.050 Uiso 1 1 calc R U . . .
H14B H 0.330654 0.759624 0.437641 0.050 Uiso 1 1 calc R U . . .
H14C H 0.208222 0.752490 0.441514 0.050 Uiso 1 1 calc R U . . .
C15 C 0.49272(14) 0.51890(8) 0.72681(6) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.42148(14) 0.46673(9) 0.73314(7) 0.0278(3) Uani 1 1 d . . . . .
H16 H 0.352400 0.467018 0.711699 0.033 Uiso 1 1 calc R U . . .
C17 C 0.44894(15) 0.41431(9) 0.77003(7) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.398880 0.379537 0.774311 0.037 Uiso 1 1 calc R U . . .
C18 C 0.55075(16) 0.41331(10) 0.80069(7) 0.0346(4) Uani 1 1 d . . . . .
C19 C 0.62337(16) 0.46459(11) 0.79433(8) 0.0387(4) Uani 1 1 d . . . . .
H19 H 0.693225 0.463400 0.814918 0.046 Uiso 1 1 calc R U . . .
C20 C 0.59420(15) 0.51716(10) 0.75821(7) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.643755 0.552587 0.754659 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5116(2) 0.31489(18) 0.84902(15) 0.0864(12) Uani 1 1 d . . . . .
H21A H 0.489078 0.285570 0.817818 0.130 Uiso 1 1 calc R U . . .
H21B H 0.449670 0.338813 0.857549 0.130 Uiso 1 1 calc R U . . .
H21C H 0.544329 0.285978 0.879019 0.130 Uiso 1 1 calc R U . . .
C22 C 0.27691(13) 0.47120(8) 0.44278(6) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.17255(14) 0.45487(9) 0.42001(8) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.117059 0.485334 0.424832 0.037 Uiso 1 1 calc R U . . .
C24 C 0.14801(14) 0.39509(10) 0.39047(8) 0.0336(4) Uani 1 1 d . . . . .
H24 H 0.076064 0.384438 0.375887 0.040 Uiso 1 1 calc R U . . .
C25 C 0.22792(14) 0.35079(9) 0.38209(7) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.33226(15) 0.36506(10) 0.40562(8) 0.0360(4) Uani 1 1 d . . . . .
H26 H 0.387591 0.334329 0.401035 0.043 Uiso 1 1 calc R U . . .
C27 C 0.35527(14) 0.42479(10) 0.43602(8) 0.0342(4) Uani 1 1 d . . . . .
H27 H 0.426708 0.433898 0.452556 0.041 Uiso 1 1 calc R U . . .
C28 C 0.27749(18) 0.25319(11) 0.33515(10) 0.0464(5) Uani 1 1 d . . . . .
H28A H 0.324075 0.282609 0.318616 0.070 Uiso 1 1 calc R U . . .
H28B H 0.244768 0.217789 0.309902 0.070 Uiso 1 1 calc R U . . .
H28C H 0.319198 0.230606 0.366445 0.070 Uiso 1 1 calc R U . . .
C29 C 0.08096(13) 0.83350(9) 0.48477(7) 0.0248(3) Uani 1 1 d . . . . .
C30 C 0.06098(13) 0.77875(9) 0.51689(7) 0.0258(3) Uani 1 1 d . . . . .
C31 C -0.03248(13) 0.74077(10) 0.50034(7) 0.0296(4) Uani 1 1 d . . . . .
H31 H -0.050028 0.704109 0.521713 0.036 Uiso 1 1 calc R U . . .
C32 C -0.09956(14) 0.75646(10) 0.45284(8) 0.0329(4) Uani 1 1 d . . . . .
H32 H -0.162624 0.730265 0.441809 0.040 Uiso 1 1 calc R U . . .
C33 C -0.07526(14) 0.81025(10) 0.42123(7) 0.0313(4) Uani 1 1 d . . . . .
H33 H -0.121544 0.819793 0.388570 0.038 Uiso 1 1 calc R U . . .
C34 C 0.01568(14) 0.85034(9) 0.43661(7) 0.0285(4) Uani 1 1 d . . . . .
C35 C 0.04949(14) 0.91032(9) 0.40493(7) 0.0297(4) Uani 1 1 d . . . . .
C36 C 0.17049(14) 0.90667(8) 0.41240(7) 0.0259(3) Uani 1 1 d . . . . .
C37 C 0.22931(15) 0.92080(9) 0.37362(7) 0.0296(4) Uani 1 1 d . . . . .
H37 H 0.193565 0.931377 0.338721 0.036 Uiso 1 1 calc R U . . .
C38 C 0.33969(15) 0.91964(9) 0.38527(7) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.378398 0.928758 0.358136 0.036 Uiso 1 1 calc R U . . .
C39 C 0.39395(14) 0.90530(8) 0.43617(7) 0.0266(3) Uani 1 1 d . . . . .
H39 H 0.469349 0.906016 0.443863 0.032 Uiso 1 1 calc R U . . .
C40 C 0.33793(13) 0.88983(8) 0.47606(6) 0.0228(3) Uani 1 1 d . . . . .
C41 C 0.22716(13) 0.89044(8) 0.46250(6) 0.0235(3) Uani 1 1 d . . . . .
C42 C -0.00440(16) 0.90692(10) 0.34665(8) 0.0375(4) Uani 1 1 d . . . . .
H42A H 0.013037 0.862770 0.331545 0.056 Uiso 1 1 calc R U . . .
H42B H 0.020713 0.945360 0.327461 0.056 Uiso 1 1 calc R U . . .
H42C H -0.081490 0.910432 0.343611 0.056 Uiso 1 1 calc R U . . .
C43 C 0.01925(16) 0.97953(10) 0.42880(8) 0.0364(4) Uani 1 1 d . . . . .
H43A H -0.057778 0.981264 0.426541 0.055 Uiso 1 1 calc R U . . .
H43B H 0.041343 1.018486 0.409047 0.055 Uiso 1 1 calc R U . . .
H43C H 0.055070 0.982579 0.465909 0.055 Uiso 1 1 calc R U . . .
C44 C 0.13385(13) 0.67422(9) 0.59759(7) 0.0273(3) Uani 1 1 d . . . . .
C45 C 0.14893(14) 0.65964(10) 0.65184(8) 0.0314(4) Uani 1 1 d . . . . .
H45 H 0.159851 0.696578 0.676679 0.038 Uiso 1 1 calc R U . . .
C46 C 0.14800(15) 0.59155(10) 0.66954(9) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.158673 0.582161 0.706351 0.046 Uiso 1 1 calc R U . . .
C47 C 0.13157(15) 0.53744(10) 0.63362(9) 0.0409(5) Uani 1 1 d . . . . .
H47 H 0.130340 0.490996 0.645781 0.049 Uiso 1 1 calc R U . . .
C48 C 0.11695(15) 0.55097(10) 0.58002(9) 0.0386(4) Uani 1 1 d . . . . .
H48 H 0.105574 0.513758 0.555437 0.046 Uiso 1 1 calc R U . . .
C49 C 0.11883(14) 0.61899(9) 0.56195(8) 0.0315(4) Uani 1 1 d . . . . .
H49 H 0.109824 0.627817 0.525111 0.038 Uiso 1 1 calc R U . . .
C50 C 0.11696(13) 0.81796(9) 0.62446(7) 0.0256(3) Uani 1 1 d . . . . .
C51 C 0.18254(15) 0.87067(9) 0.64835(7) 0.0303(4) Uani 1 1 d . . . . .
H51 H 0.251086 0.876614 0.640268 0.036 Uiso 1 1 calc R U . . .
C52 C 0.14792(16) 0.91498(10) 0.68426(7) 0.0351(4) Uani 1 1 d . . . . .
H52 H 0.192738 0.951165 0.700647 0.042 Uiso 1 1 calc R U . . .
C53 C 0.04817(17) 0.90605(10) 0.69591(7) 0.0357(4) Uani 1 1 d . . . . .
H53 H 0.025059 0.935731 0.720828 0.043 Uiso 1 1 calc R U . . .
C54 C -0.01844(16) 0.85411(10) 0.67152(7) 0.0336(4) Uani 1 1 d . . . . .
H54 H -0.087379 0.848814 0.679275 0.040 Uiso 1 1 calc R U . . .
C55 C 0.01545(14) 0.81008(10) 0.63595(7) 0.0300(4) Uani 1 1 d . . . . .
H55 H -0.030126 0.774436 0.619275 0.036 Uiso 1 1 calc R U . . .
C56 C 0.54148(13) 0.85857(9) 0.54103(7) 0.0254(3) Uani 1 1 d . . . . .
C57 C 0.57980(15) 0.79752(10) 0.52293(9) 0.0378(4) Uani 1 1 d . . . . .
H57 H 0.532553 0.760128 0.511837 0.045 Uiso 1 1 calc R U . . .
C58 C 0.68630(16) 0.79087(11) 0.52098(10) 0.0441(5) Uani 1 1 d . . . . .
H58 H 0.711224 0.749567 0.507414 0.053 Uiso 1 1 calc R U . . .
C59 C 0.75690(15) 0.84414(11) 0.53870(8) 0.0358(4) Uani 1 1 d . . . . .
H59 H 0.830181 0.839238 0.537875 0.043 Uiso 1 1 calc R U . . .
C60 C 0.71966(15) 0.90398(10) 0.55745(8) 0.0363(4) Uani 1 1 d . . . . .
H60 H 0.767740 0.940370 0.570153 0.044 Uiso 1 1 calc R U . . .
C61 C 0.61235(14) 0.91185(9) 0.55803(8) 0.0325(4) Uani 1 1 d . . . . .
H61 H 0.587350 0.954070 0.570159 0.039 Uiso 1 1 calc R U . . .
C62 C 0.38727(13) 0.94041(8) 0.58230(7) 0.0243(3) Uani 1 1 d . . . . .
C63 C 0.44482(14) 0.94549(9) 0.63425(7) 0.0292(4) Uani 1 1 d . . . . .
H63 H 0.493269 0.909841 0.648208 0.035 Uiso 1 1 calc R U . . .
C64 C 0.43149(16) 1.00215(10) 0.66533(7) 0.0356(4) Uani 1 1 d . . . . .
H64 H 0.470887 1.005025 0.700463 0.043 Uiso 1 1 calc R U . . .
C65 C 0.36106(17) 1.05478(10) 0.64561(8) 0.0378(4) Uani 1 1 d . . . . .
H65 H 0.351295 1.093194 0.667235 0.045 Uiso 1 1 calc R U . . .
C66 C 0.30530(16) 1.05066(10) 0.59414(8) 0.0374(4) Uani 1 1 d . . . . .
H66 H 0.257736 1.086801 0.580225 0.045 Uiso 1 1 calc R U . . .
C67 C 0.31827(14) 0.99415(9) 0.56266(7) 0.0302(4) Uani 1 1 d . . . . .
H67 H 0.279663 0.992095 0.527331 0.036 Uiso 1 1 calc R U . . .
Cu01 Cu 0.33282(2) 0.76132(2) 0.56370(2) 0.01940(6) Uani 1 1 d . . . . .
N1 N 0.40360(10) 0.68990(7) 0.62020(5) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.33248(10) 0.67252(7) 0.51610(5) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.58624(13) 0.36454(9) 0.83840(6) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.19623(11) 0.29493(7) 0.35048(6) 0.0383(3) Uani 1 1 d . . . . .
O3 O 0.17276(9) 0.87190(6) 0.50217(4) 0.0239(2) Uani 1 1 d . . . . .
P1 P 0.16116(3) 0.76154(2) 0.57617(2) 0.02255(9) Uani 1 1 d . . . . .
P2 P 0.40020(3) 0.86270(2) 0.54293(2) 0.02112(9) Uani 1 1 d . . . . .
F1 F 0.66119(11) 0.99614(7) 0.74060(6) 0.0551(4) Uani 1 1 d . . . . .
F2 F 0.66072(10) 0.87859(6) 0.74027(5) 0.0428(3) Uani 1 1 d . . . . .
F3 F 0.74746(10) 0.93687(6) 0.81143(4) 0.0420(3) Uani 1 1 d . . . . .
P3 P 0.750000 0.93767(3) 0.750000 0.02335(12) Uani 1 2 d S T P . .
P4A P 0.750000 0.76455(18) 0.250000 0.0343(7) Uani 0.381(5) 2 d DS TU P A 1
F6A F 0.7580(4) 0.7039(3) 0.2922(3) 0.112(3) Uani 0.381(5) 1 d D U P A 1
F5A F 0.8767(3) 0.7637(2) 0.2560(2) 0.0513(12) Uani 0.381(5) 1 d D U P A 1
F4A F 0.7586(5) 0.8204(4) 0.2945(3) 0.101(3) Uani 0.381(5) 1 d D U P A 1
P4 P 0.750000 0.80141(19) 0.250000 0.0857(9) Uani 0.619(5) 2 d DS TU P A 2
F4 F 0.7660(5) 0.8011(3) 0.31234(13) 0.1020(19) Uani 0.619(5) 1 d D U P A 2
F5 F 0.8748(3) 0.8015(2) 0.25389(15) 0.1015(15) Uani 0.619(5) 1 d D U P A 2
F7 F 0.750000 0.8842(2) 0.250000 0.1052(19) Uani 0.619(5) 2 d DS TU P A 2
F6 F 0.750000 0.7175(3) 0.250000 0.103(2) Uani 0.619(5) 2 d DS TU P A 2
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'
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
N1 C1 C2 121.77(14) . . ?
N1 C1 C13 118.08(14) . . ?
C2 C1 C13 120.15(14) . . ?
C3 C2 C1 121.20(15) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 117.84(15) . . ?
C2 C3 C15 120.23(14) . . ?
C4 C3 C15 121.93(15) . . ?
C11 C4 C3 117.65(14) . . ?
C11 C4 C5 119.24(14) . . ?
C3 C4 C5 123.10(15) . . ?
C6 C5 C4 121.14(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.13(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C12 C7 C8 117.72(14) . . ?
C12 C7 C6 119.26(14) . . ?
C8 C7 C6 122.98(14) . . ?
C9 C8 C7 117.39(14) . . ?
C9 C8 C22 118.90(14) . . ?
C7 C8 C22 123.68(14) . . ?
C8 C9 C10 121.64(15) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
N2 C10 C9 121.79(15) . . ?
N2 C10 C14 118.24(14) . . ?
C9 C10 C14 119.97(14) . . ?
N1 C11 C4 123.36(14) . . ?
N1 C11 C12 116.88(13) . . ?
C4 C11 C12 119.75(14) . . ?
N2 C12 C7 123.49(14) . . ?
N2 C12 C11 117.08(13) . . ?
C7 C12 C11 119.43(14) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.44(15) . . ?
C16 C15 C3 121.74(15) . . ?
C20 C15 C3 119.79(15) . . ?
C17 C16 C15 121.50(16) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.12(17) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O1 C18 C19 115.77(17) . . ?
O1 C18 C17 124.16(18) . . ?
C19 C18 C17 120.06(16) . . ?
C20 C19 C18 120.14(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.72(17) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.73(15) . . ?
C27 C22 C8 122.63(15) . . ?
C23 C22 C8 119.48(15) . . ?
C24 C23 C22 121.26(16) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.23(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O2 C25 C24 115.87(16) . . ?
O2 C25 C26 124.68(16) . . ?
C24 C25 C26 119.45(16) . . ?
C25 C26 C27 119.48(17) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 121.75(17) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C34 119.26(15) . . ?
O3 C29 C30 116.92(14) . . ?
C34 C29 C30 123.81(16) . . ?
C29 C30 C31 117.38(16) . . ?
C29 C30 P1 116.96(13) . . ?
C31 C30 P1 125.64(14) . . ?
C32 C31 C30 120.26(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.56(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 121.18(17) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 116.76(17) . . ?
C33 C34 C35 125.29(16) . . ?
C29 C34 C35 117.94(15) . . ?
C34 C35 C42 111.83(15) . . ?
C34 C35 C36 106.54(13) . . ?
C42 C35 C36 112.15(16) . . ?
C34 C35 C43 108.69(16) . . ?
C42 C35 C43 109.08(15) . . ?
C36 C35 C43 108.42(14) . . ?
C41 C36 C37 116.92(16) . . ?
C41 C36 C35 117.62(16) . . ?
C37 C36 C35 125.42(15) . . ?
C38 C37 C36 120.91(16) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 120.71(17) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.19(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 117.27(15) . . ?
C39 C40 P2 124.15(13) . . ?
C41 C40 P2 118.41(12) . . ?
C36 C41 O3 119.60(15) . . ?
C36 C41 C40 123.96(16) . . ?
O3 C41 C40 116.42(14) . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 118.60(17) . . ?
C49 C44 P1 120.94(14) . . ?
C45 C44 P1 119.25(14) . . ?
C46 C45 C44 120.53(19) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 120.13(19) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 120.01(18) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.26(19) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 120.46(19) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C51 C50 C55 119.73(16) . . ?
C51 C50 P1 119.88(13) . . ?
C55 C50 P1 120.35(14) . . ?
C50 C51 C52 120.01(18) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119.75(18) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.51(17) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 119.97(18) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.02(18) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C61 C56 C57 118.70(16) . . ?
C61 C56 P2 123.64(14) . . ?
C57 C56 P2 117.63(13) . . ?
C58 C57 C56 120.45(18) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.43(19) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.24(18) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.64(18) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C56 C61 C60 120.49(17) . . ?
C56 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C67 C62 C63 118.38(16) . . ?
C67 C62 P2 121.69(13) . . ?
C63 C62 P2 119.88(13) . . ?
C64 C63 C62 120.45(17) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.61(17) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.27(18) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 120.54(18) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C62 120.74(17) . . ?
C66 C67 H67 119.6 . . ?
C62 C67 H67 119.6 . . ?
N1 Cu01 N2 79.71(5) . . ?
N1 Cu01 P2 127.39(4) . . ?
N2 Cu01 P2 121.75(4) . . ?
N1 Cu01 P1 101.81(4) . . ?
N2 Cu01 P1 100.96(4) . . ?
P2 Cu01 P1 117.284(17) . . ?
C1 N1 C11 118.15(13) . . ?
C1 N1 Cu01 128.48(11) . . ?
C11 N1 Cu01 112.69(10) . . ?
C10 N2 C12 117.88(13) . . ?
C10 N2 Cu01 128.98(11) . . ?
C12 N2 Cu01 111.90(10) . . ?
C18 O1 C21 117.21(18) . . ?
C25 O2 C28 117.36(15) . . ?
C29 O3 C41 114.44(13) . . ?
C50 P1 C44 103.87(8) . . ?
C50 P1 C30 101.60(8) . . ?
C44 P1 C30 105.97(8) . . ?
C50 P1 Cu01 122.16(6) . . ?
C44 P1 Cu01 106.70(5) . . ?
C30 P1 Cu01 115.07(6) . . ?
C56 P2 C40 104.01(8) . . ?
C56 P2 C62 104.31(8) . . ?
C40 P2 C62 102.59(7) . . ?
C56 P2 Cu01 113.54(5) . . ?
C40 P2 Cu01 110.83(5) . . ?
C62 P2 Cu01 119.91(6) . . ?
F1 P3 F1 89.56(12) 2_656 . ?
F1 P3 F3 90.43(7) 2_656 . ?
F1 P3 F3 90.35(7) . . ?
F1 P3 F3 90.36(7) 2_656 2_656 ?
F1 P3 F3 90.44(7) . 2_656 ?
F3 P3 F3 178.89(10) . 2_656 ?
F1 P3 F2 90.58(7) 2_656 2_656 ?
F1 P3 F2 179.71(8) . 2_656 ?
F3 P3 F2 89.39(6) . 2_656 ?
F3 P3 F2 89.82(6) 2_656 2_656 ?
F1 P3 F2 179.70(8) 2_656 . ?
F1 P3 F2 90.58(7) . . ?
F3 P3 F2 89.82(6) . . ?
F3 P3 F2 89.38(6) 2_656 . ?
F2 P3 F2 89.28(10) 2_656 . ?
F4A P4A F4A 92.9(8) . 2_655 ?
F4A P4A F6A 176.1(6) . 2_655 ?
F4A P4A F6A 91.0(4) 2_655 2_655 ?
F4A P4A F6A 91.0(4) . . ?
F4A P4A F6A 176.1(6) 2_655 . ?
F6A P4A F6A 85.1(6) 2_655 . ?
F4A P4A F5A 90.2(3) . 2_655 ?
F4A P4A F5A 90.6(3) 2_655 2_655 ?
F6A P4A F5A 89.8(2) 2_655 2_655 ?
F6A P4A F5A 89.3(3) . 2_655 ?
F4A P4A F5A 90.6(3) . . ?
F4A P4A F5A 90.2(3) 2_655 . ?
F6A P4A F5A 89.3(3) 2_655 . ?
F6A P4A F5A 89.8(2) . . ?
F5A P4A F5A 178.8(4) 2_655 . ?
F4 P4 F4 179.6(4) 2_655 . ?
F4 P4 F5 90.3(2) 2_655 2_655 ?
F4 P4 F5 89.7(2) . 2_655 ?
F4 P4 F5 89.7(2) 2_655 . ?
F4 P4 F5 90.3(2) . . ?
F5 P4 F5 179.9(4) 2_655 . ?
F4 P4 F7 90.2(2) 2_655 . ?
F4 P4 F7 90.2(2) . . ?
F5 P4 F7 89.95(18) 2_655 . ?
F5 P4 F7 89.95(18) . . ?
F4 P4 F6 89.8(2) 2_655 . ?
F4 P4 F6 89.8(2) . . ?
F5 P4 F6 90.05(18) 2_655 . ?
F5 P4 F6 90.05(18) . . ?
F7 P4 F6 180.0 . . ?
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
C1 N1 1.334(2) . ?
C1 C2 1.407(2) . ?
C1 C13 1.495(2) . ?
C2 C3 1.376(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(2) . ?
C3 C15 1.482(2) . ?
C4 C11 1.405(2) . ?
C4 C5 1.432(2) . ?
C5 C6 1.356(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(2) . ?
C6 H6 0.9500 . ?
C7 C12 1.412(2) . ?
C7 C8 1.424(2) . ?
C8 C9 1.373(2) . ?
C8 C22 1.488(2) . ?
C9 C10 1.407(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.334(2) . ?
C10 C14 1.493(2) . ?
C11 N1 1.3686(19) . ?
C11 C12 1.444(2) . ?
C12 N2 1.364(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 O1 1.366(2) . ?
C18 C19 1.390(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O1 1.419(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.383(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 O2 1.364(2) . ?
C25 C26 1.387(3) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O2 1.433(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O3 1.391(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.396(2) . ?
C30 C31 1.400(2) . ?
C30 P1 1.8277(17) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.527(3) . ?
C35 C42 1.529(2) . ?
C35 C36 1.530(2) . ?
C35 C43 1.550(3) . ?
C36 C41 1.390(2) . ?
C36 C37 1.392(3) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(2) . ?
C40 P2 1.8311(17) . ?
C41 O3 1.393(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.396(3) . ?
C44 C45 1.403(3) . ?
C44 P1 1.8271(18) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.386(3) . ?
C50 C55 1.400(2) . ?
C50 P1 1.8251(17) . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.386(2) . ?
C56 C57 1.391(3) . ?
C56 P2 1.8259(17) . ?
C57 C58 1.384(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.393(2) . ?
C62 C63 1.403(2) . ?
C62 P2 1.8355(17) . ?
C63 C64 1.385(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
Cu01 N1 2.0816(13) . ?
Cu01 N2 2.1065(13) . ?
Cu01 P2 2.2442(4) . ?
Cu01 P1 2.2882(5) . ?
F1 P3 1.5885(12) . ?
F2 P3 1.6011(12) . ?
F3 P3 1.5912(10) . ?
P4A F4A 1.562(5) . ?
P4A F4A 1.562(5) 2_655 ?
P4A F6A 1.588(4) 2_655 ?
P4A F6A 1.588(4) . ?
P4A F5A 1.605(4) 2_655 ?
P4A F5A 1.605(4) . ?
P4 F4 1.581(3) 2_655 ?
P4 F4 1.581(3) . ?
P4 F5 1.586(4) 2_655 ?
P4 F5 1.586(4) . ?
P4 F7 1.597(5) . ?
P4 F6 1.618(6) . ?
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
N1 C1 C2 C3 -1.7(3) . . . . ?
C13 C1 C2 C3 177.39(17) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C15 -178.35(16) . . . . ?
C2 C3 C4 C11 -0.6(2) . . . . ?
C15 C3 C4 C11 179.63(15) . . . . ?
C2 C3 C4 C5 178.05(16) . . . . ?
C15 C3 C4 C5 -1.7(3) . . . . ?
C11 C4 C5 C6 -2.4(3) . . . . ?
C3 C4 C5 C6 178.99(17) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C5 C6 C7 C12 0.4(2) . . . . ?
C5 C6 C7 C8 -177.37(16) . . . . ?
C12 C7 C8 C9 2.3(2) . . . . ?
C6 C7 C8 C9 -179.86(16) . . . . ?
C12 C7 C8 C22 -175.69(15) . . . . ?
C6 C7 C8 C22 2.1(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C22 C8 C9 C10 178.24(16) . . . . ?
C8 C9 C10 N2 -2.5(3) . . . . ?
C8 C9 C10 C14 178.08(17) . . . . ?
C3 C4 C11 N1 -0.9(2) . . . . ?
C5 C4 C11 N1 -179.60(15) . . . . ?
C3 C4 C11 C12 179.55(14) . . . . ?
C5 C4 C11 C12 0.9(2) . . . . ?
C8 C7 C12 N2 -2.8(2) . . . . ?
C6 C7 C12 N2 179.35(15) . . . . ?
C8 C7 C12 C11 176.00(14) . . . . ?
C6 C7 C12 C11 -1.9(2) . . . . ?
N1 C11 C12 N2 0.5(2) . . . . ?
C4 C11 C12 N2 -179.93(14) . . . . ?
N1 C11 C12 C7 -178.32(14) . . . . ?
C4 C11 C12 C7 1.2(2) . . . . ?
C2 C3 C15 C16 122.59(19) . . . . ?
C4 C3 C15 C16 -57.6(2) . . . . ?
C2 C3 C15 C20 -55.4(2) . . . . ?
C4 C3 C15 C20 124.38(19) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C3 C15 C16 C17 -177.28(16) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 O1 179.54(19) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
O1 C18 C19 C20 -178.3(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
C3 C15 C20 C19 178.63(18) . . . . ?
C9 C8 C22 C27 115.2(2) . . . . ?
C7 C8 C22 C27 -66.8(2) . . . . ?
C9 C8 C22 C23 -60.1(2) . . . . ?
C7 C8 C22 C23 117.90(19) . . . . ?
C27 C22 C23 C24 -1.6(3) . . . . ?
C8 C22 C23 C24 173.98(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 O2 -177.10(18) . . . . ?
C23 C24 C25 C26 3.1(3) . . . . ?
O2 C25 C26 C27 178.31(19) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C23 C22 C27 C26 2.8(3) . . . . ?
C8 C22 C27 C26 -172.62(18) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
O3 C29 C30 C31 178.56(14) . . . . ?
C34 C29 C30 C31 -2.7(3) . . . . ?
O3 C29 C30 P1 -3.0(2) . . . . ?
C34 C29 C30 P1 175.81(14) . . . . ?
C29 C30 C31 C32 2.1(3) . . . . ?
P1 C30 C31 C32 -176.24(14) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C32 C33 C34 C35 179.99(17) . . . . ?
O3 C29 C34 C33 -179.86(15) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
O3 C29 C34 C35 0.6(2) . . . . ?
C30 C29 C34 C35 -178.16(16) . . . . ?
C33 C34 C35 C42 -19.7(3) . . . . ?
C29 C34 C35 C42 159.83(16) . . . . ?
C33 C34 C35 C36 -142.54(17) . . . . ?
C29 C34 C35 C36 37.0(2) . . . . ?
C33 C34 C35 C43 100.8(2) . . . . ?
C29 C34 C35 C43 -79.68(19) . . . . ?
C34 C35 C36 C41 -40.3(2) . . . . ?
C42 C35 C36 C41 -162.95(15) . . . . ?
C43 C35 C36 C41 76.55(19) . . . . ?
C34 C35 C36 C37 142.27(17) . . . . ?
C42 C35 C36 C37 19.6(2) . . . . ?
C43 C35 C36 C37 -100.9(2) . . . . ?
C41 C36 C37 C38 -1.0(2) . . . . ?
C35 C36 C37 C38 176.45(16) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C38 C39 C40 1.9(3) . . . . ?
C38 C39 C40 C41 -0.8(2) . . . . ?
C38 C39 C40 P2 174.39(13) . . . . ?
C37 C36 C41 O3 -176.31(14) . . . . ?
C35 C36 C41 O3 6.0(2) . . . . ?
C37 C36 C41 C40 2.2(2) . . . . ?
C35 C36 C41 C40 -175.51(15) . . . . ?
C39 C40 C41 C36 -1.3(2) . . . . ?
P2 C40 C41 C36 -176.74(13) . . . . ?
C39 C40 C41 O3 177.25(14) . . . . ?
P2 C40 C41 O3 1.78(19) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
P1 C44 C45 C46 -168.07(14) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C44 -1.0(3) . . . . ?
C45 C44 C49 C48 1.2(3) . . . . ?
P1 C44 C49 C48 168.51(14) . . . . ?
C55 C50 C51 C52 0.9(3) . . . . ?
P1 C50 C51 C52 178.37(14) . . . . ?
C50 C51 C52 C53 0.1(3) . . . . ?
C51 C52 C53 C54 -1.1(3) . . . . ?
C52 C53 C54 C55 1.1(3) . . . . ?
C53 C54 C55 C50 -0.1(3) . . . . ?
C51 C50 C55 C54 -0.9(3) . . . . ?
P1 C50 C55 C54 -178.34(14) . . . . ?
C61 C56 C57 C58 -1.3(3) . . . . ?
P2 C56 C57 C58 -179.42(18) . . . . ?
C56 C57 C58 C59 2.2(4) . . . . ?
C57 C58 C59 C60 -1.0(3) . . . . ?
C58 C59 C60 C61 -1.0(3) . . . . ?
C57 C56 C61 C60 -0.7(3) . . . . ?
P2 C56 C61 C60 177.33(15) . . . . ?
C59 C60 C61 C56 1.8(3) . . . . ?
C67 C62 C63 C64 1.1(3) . . . . ?
P2 C62 C63 C64 -176.53(14) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C63 C64 C65 C66 -1.0(3) . . . . ?
C64 C65 C66 C67 0.9(3) . . . . ?
C65 C66 C67 C62 0.3(3) . . . . ?
C63 C62 C67 C66 -1.3(3) . . . . ?
P2 C62 C67 C66 176.36(15) . . . . ?
C2 C1 N1 C11 0.2(2) . . . . ?
C13 C1 N1 C11 -178.92(15) . . . . ?
C2 C1 N1 Cu01 169.97(12) . . . . ?
C13 C1 N1 Cu01 -9.2(2) . . . . ?
C4 C11 N1 C1 1.1(2) . . . . ?
C12 C11 N1 C1 -179.36(14) . . . . ?
C4 C11 N1 Cu01 -170.21(12) . . . . ?
C12 C11 N1 Cu01 9.32(17) . . . . ?
C9 C10 N2 C12 2.2(2) . . . . ?
C14 C10 N2 C12 -178.42(15) . . . . ?
C9 C10 N2 Cu01 -163.95(13) . . . . ?
C14 C10 N2 Cu01 15.5(2) . . . . ?
C7 C12 N2 C10 0.5(2) . . . . ?
C11 C12 N2 C10 -178.31(14) . . . . ?
C7 C12 N2 Cu01 168.88(12) . . . . ?
C11 C12 N2 Cu01 -9.90(17) . . . . ?
C19 C18 O1 C21 174.8(3) . . . . ?
C17 C18 O1 C21 -4.4(4) . . . . ?
C24 C25 O2 C28 171.81(19) . . . . ?
C26 C25 O2 C28 -8.4(3) . . . . ?
C34 C29 O3 C41 -39.2(2) . . . . ?
C30 C29 O3 C41 139.67(15) . . . . ?
C36 C41 O3 C29 35.7(2) . . . . ?
C40 C41 O3 C29 -142.89(14) . . . . ?
C51 C50 P1 C44 131.48(14) . . . . ?
C55 C50 P1 C44 -51.09(15) . . . . ?
C51 C50 P1 C30 -118.64(14) . . . . ?
C55 C50 P1 C30 58.79(15) . . . . ?
C51 C50 P1 Cu01 11.16(16) . . . . ?
C55 C50 P1 Cu01 -171.42(11) . . . . ?
C49 C44 P1 C50 155.81(14) . . . . ?
C45 C44 P1 C50 -36.93(15) . . . . ?
C49 C44 P1 C30 49.18(16) . . . . ?
C45 C44 P1 C30 -143.56(14) . . . . ?
C49 C44 P1 Cu01 -73.91(15) . . . . ?
C45 C44 P1 Cu01 93.35(14) . . . . ?
C29 C30 P1 C50 88.71(14) . . . . ?
C31 C30 P1 C50 -92.97(16) . . . . ?
C29 C30 P1 C44 -163.03(13) . . . . ?
C31 C30 P1 C44 15.29(17) . . . . ?
C29 C30 P1 Cu01 -45.40(14) . . . . ?
C31 C30 P1 Cu01 132.93(14) . . . . ?
C61 C56 P2 C40 96.55(16) . . . . ?
C57 C56 P2 C40 -85.46(16) . . . . ?
C61 C56 P2 C62 -10.64(17) . . . . ?
C57 C56 P2 C62 167.36(15) . . . . ?
C61 C56 P2 Cu01 -142.90(14) . . . . ?
C57 C56 P2 Cu01 35.10(16) . . . . ?
C39 C40 P2 C56 -2.26(16) . . . . ?
C41 C40 P2 C56 172.87(13) . . . . ?
C39 C40 P2 C62 106.21(15) . . . . ?
C41 C40 P2 C62 -78.66(14) . . . . ?
C39 C40 P2 Cu01 -124.63(13) . . . . ?
C41 C40 P2 Cu01 50.50(14) . . . . ?
C67 C62 P2 C56 123.74(15) . . . . ?
C63 C62 P2 C56 -58.68(15) . . . . ?
C67 C62 P2 C40 15.50(16) . . . . ?
C63 C62 P2 C40 -166.91(14) . . . . ?
C67 C62 P2 Cu01 -107.78(14) . . . . ?
C63 C62 P2 Cu01 69.81(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.294 0.750 469.1 121.8 ?
2 -0.750 0.706 0.250 469.1 122.1 ?
3 0.250 0.800 0.750 7.3 0.0 ?
4 0.750 0.200 0.250 7.3 0.0 ?
