#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:57:25 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705022.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_7705022
loop_
_publ_author_name
'Machado, João Franco'
'Sequeira, Diogo'
'Marques, Fernanda'
'Piedade, M Fátima M'
'Villa de Brito, Maria J.'
'Helena Garcia, M.'
'Fernandes, Alexandra R.'
'Morais, Tânia S'
_publ_section_title
;
 New copper(I) complexes selective for prostate cancer cells.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12273
_journal_page_last               12286
_journal_paper_doi               10.1039/d0dt02157a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C49 H49 B Cu F4 N O7 P2'
_chemical_formula_weight         976.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.108(3)
_cell_angle_beta                 108.859(3)
_cell_angle_gamma                99.858(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3647(7)
_cell_length_b                   14.0498(9)
_cell_length_c                   16.4417(10)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.41
_cell_volume                     2318.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.869
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1082P)²+2.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7717
_reflns_number_total             9851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02157a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7705020--7705024.cif.'
_cod_database_code               7705022
_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   0.675
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50117(3) 0.65209(3) 0.81680(2) 0.02235(13) Uani 1 1 d . . . . .
P1 P 0.65343(7) 0.60051(6) 0.77136(5) 0.02028(18) Uani 1 1 d . . . . .
P2 P 0.38478(7) 0.73959(6) 0.73833(6) 0.02218(19) Uani 1 1 d . . . . .
O3 O 1.1435(2) 0.64626(19) 1.07536(16) 0.0349(6) Uani 1 1 d . . . . .
O6 O 0.0175(2) 0.49899(19) 0.36081(17) 0.0374(6) Uani 1 1 d . . . . .
O1 O 0.5759(2) 0.78700(18) 0.94921(16) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.5125(2) 0.15071(17) 0.58595(18) 0.0378(6) Uani 1 1 d . . . . .
O7 O 0.0762(3) 0.94526(19) 0.92059(19) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.7991(3) 0.7904(2) 0.51721(19) 0.0439(7) Uani 1 1 d . . . . .
O5 O 0.7966(3) 1.0600(2) 0.7320(2) 0.0490(7) Uani 1 1 d . . . . .
N1 N 0.4283(2) 0.5971(2) 0.90076(18) 0.0248(6) Uani 1 1 d . . . . .
C23 C 0.6652(3) 0.4205(2) 0.6522(2) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.727210 0.463203 0.640066 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8061(3) 0.6193(2) 0.8633(2) 0.0211(6) Uani 1 1 d . . . . .
C24 C 0.6329(3) 0.3159(2) 0.6127(2) 0.0261(7) Uani 1 1 d . . . . .
H24 H 0.673579 0.287033 0.574431 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6077(3) 0.4641(2) 0.7099(2) 0.0218(6) Uani 1 1 d . . . . .
C47 C 0.1989(3) 0.9478(2) 0.8241(2) 0.0293(7) Uani 1 1 d . . . . .
H47 H 0.185776 1.010852 0.817146 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4987(3) 0.8412(2) 0.7300(2) 0.0254(7) Uani 1 1 d . . . . .
C39 C 0.0973(3) 0.5585(2) 0.4464(2) 0.0265(7) Uani 1 1 d . . . . .
C46 C 0.1459(3) 0.9039(2) 0.8752(2) 0.0287(7) Uani 1 1 d . . . . .
C48 C 0.2715(3) 0.8995(2) 0.7829(2) 0.0265(7) Uani 1 1 d . . . . .
H48 H 0.309630 0.930981 0.749046 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1762(3) 0.5123(2) 0.4974(2) 0.0276(7) Uani 1 1 d . . . . .
H38 H 0.170740 0.442321 0.472688 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6223(3) 0.6302(2) 0.6044(2) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.542736 0.578980 0.581387 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9006(3) 0.5723(2) 0.8500(2) 0.0255(7) Uani 1 1 d . . . . .
H16 H 0.888149 0.532731 0.790555 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0319(3) 0.6425(2) 1.0091(2) 0.0250(7) Uani 1 1 d . . . . .
C36 C 0.2722(3) 0.6700(2) 0.6229(2) 0.0228(6) Uani 1 1 d . . . . .
C40 C 0.1045(3) 0.6611(3) 0.4830(2) 0.0302(7) Uani 1 1 d . . . . .
H40 H 0.050367 0.693310 0.448396 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2322(3) 0.7619(2) 0.8401(2) 0.0270(7) Uani 1 1 d . . . . .
H44 H 0.242331 0.697648 0.845218 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5404(3) 0.2527(2) 0.6292(2) 0.0270(7) Uani 1 1 d . . . . .
C8 C 0.7020(3) 0.6597(2) 0.6959(2) 0.0224(6) Uani 1 1 d . . . . .
C37 C 0.2633(3) 0.5679(2) 0.5845(2) 0.0251(7) Uani 1 1 d . . . . .
H37 H 0.318109 0.535765 0.618675 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7735(3) 0.7503(3) 0.5797(2) 0.0293(7) Uani 1 1 d . . . . .
C10 C 0.6583(3) 0.6751(3) 0.5466(2) 0.0284(7) Uani 1 1 d . . . . .
H10 H 0.603724 0.654143 0.484254 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5084(3) 0.8442(2) 0.6492(2) 0.0284(7) Uani 1 1 d . . . . .
H30 H 0.447217 0.795529 0.593934 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8297(3) 0.6802(2) 0.9502(2) 0.0274(7) Uani 1 1 d . . . . .
H20 H 0.767757 0.714337 0.960048 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9422(3) 0.6924(2) 1.0236(2) 0.0269(7) Uani 1 1 d . . . . .
H19 H 0.956931 0.734451 1.082689 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1612(3) 0.8093(3) 0.8822(2) 0.0297(7) Uani 1 1 d . . . . .
H45 H 0.122680 0.777841 0.915816 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2895(3) 0.8062(2) 0.7902(2) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.4813(3) 0.2946(2) 0.6850(2) 0.0289(7) Uani 1 1 d . . . . .
H26 H 0.418068 0.252184 0.696407 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0115(3) 0.5829(3) 0.9220(2) 0.0279(7) Uani 1 1 d . . . . .
H17 H 1.073952 0.549367 0.912304 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5162(3) 0.3998(2) 0.7240(2) 0.0259(7) Uani 1 1 d . . . . .
H27 H 0.475083 0.428540 0.762080 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1914(3) 0.7150(2) 0.5705(2) 0.0299(7) Uani 1 1 d . . . . .
H41 H 0.196152 0.784660 0.595574 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4478(3) 0.6643(3) 0.9818(2) 0.0283(7) Uani 1 1 d . . . . .
C32 C 0.6954(4) 0.9873(3) 0.7266(3) 0.0367(8) Uani 1 1 d . . . . .
C1 C 0.3608(3) 0.5014(3) 0.8819(2) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.344127 0.453438 0.824864 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8163(3) 0.7361(3) 0.7277(2) 0.0302(7) Uani 1 1 d . . . . .
H13 H 0.870818 0.757786 0.790139 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8528(3) 0.7813(3) 0.6705(3) 0.0342(8) Uani 1 1 d . . . . .
H12 H 0.931703 0.833287 0.693433 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5181(3) 0.7713(3) 0.9980(2) 0.0322(8) Uani 1 1 d . . . . .
C31 C 0.6060(3) 0.9172(3) 0.6467(3) 0.0330(8) Uani 1 1 d . . . . .
H31 H 0.610709 0.918441 0.590332 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3139(3) 0.4685(3) 0.9413(3) 0.0325(8) Uani 1 1 d . . . . .
H2 H 0.267188 0.399379 0.925378 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5906(3) 0.9136(3) 0.8108(3) 0.0357(8) Uani 1 1 d . . . . .
H34 H 0.586092 0.912909 0.867370 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3359(4) 0.5371(3) 1.0231(3) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.305074 0.516338 1.065062 0.044 Uiso 1 1 calc R U . . .
F3 F 0.1817(7) 0.1168(3) 0.7007(3) 0.150(2) Uani 1 1 d . . . . .
C21 C 1.1636(4) 0.6974(3) 1.1667(2) 0.0478(10) Uani 1 1 d . . . . .
H21A H 1.246837 0.694527 1.207304 0.072 Uiso 1 1 calc R U . . .
H21B H 1.163639 0.768712 1.174007 0.072 Uiso 1 1 calc R U . . .
H21C H 1.094041 0.664065 1.181727 0.072 Uiso 1 1 calc R U . . .
C42 C -0.0670(4) 0.5430(3) 0.3057(3) 0.0465(10) Uani 1 1 d . . . . .
H42A H -0.118769 0.492021 0.246091 0.070 Uiso 1 1 calc R U . . .
H42B H -0.124439 0.565856 0.334984 0.070 Uiso 1 1 calc R U . . .
H42C H -0.015797 0.601462 0.298150 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6873(4) 0.9858(3) 0.8085(3) 0.0417(9) Uani 1 1 d . . . . .
H33 H 0.748700 1.034845 0.863520 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4037(3) 0.6368(3) 1.0438(2) 0.0363(8) Uani 1 1 d . . . . .
H4 H 0.419768 0.685944 1.100105 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7998(4) 1.0736(3) 0.6506(3) 0.0526(11) Uani 1 1 d . . . . .
H35A H 0.877044 1.127776 0.664191 0.079 Uiso 1 1 calc R U . . .
H35B H 0.802309 1.009875 0.611143 0.079 Uiso 1 1 calc R U . . .
H35C H 0.722465 1.092675 0.619776 0.079 Uiso 1 1 calc R U . . .
C14 C 0.9250(4) 0.8544(4) 0.5428(3) 0.0502(11) Uani 1 1 d . . . . .
H14A H 0.930106 0.877610 0.492102 0.075 Uiso 1 1 calc R U . . .
H14B H 0.942867 0.913568 0.595457 0.075 Uiso 1 1 calc R U . . .
H14C H 0.988844 0.816198 0.558329 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4168(4) 0.0851(3) 0.6011(3) 0.0471(10) Uani 1 1 d . . . . .
H28A H 0.404832 0.014117 0.566848 0.071 Uiso 1 1 calc R U . . .
H28B H 0.444885 0.093191 0.665945 0.071 Uiso 1 1 calc R U . . .
H28C H 0.334866 0.102951 0.580846 0.071 Uiso 1 1 calc R U . . .
C7 C 0.5125(4) 0.8559(3) 1.0700(3) 0.0515(11) Uani 1 1 d . . . . .
H7A H 0.462155 0.827906 1.101406 0.077 Uiso 1 1 calc R U . . .
H7B H 0.600317 0.893272 1.113654 0.077 Uiso 1 1 calc R U . . .
H7C H 0.471285 0.902340 1.042571 0.077 Uiso 1 1 calc R U . . .
C49 C 0.0652(5) 1.0452(3) 0.9197(4) 0.0533(12) Uani 1 1 d . . . . .
H49A H 0.013206 1.066846 0.954299 0.080 Uiso 1 1 calc R U . . .
H49B H 0.151450 1.093261 0.947143 0.080 Uiso 1 1 calc R U . . .
H49C H 0.023253 1.043630 0.856884 0.080 Uiso 1 1 calc R U . . .
F1 F 0.1340(8) 0.1967(4) 0.8082(5) 0.213(4) Uani 1 1 d . . . . .
B1 B 0.1852(5) 0.2044(4) 0.7523(4) 0.0468(11) Uani 1 1 d . . . . .
F4 F 0.2993(5) 0.2621(5) 0.7928(5) 0.202(4) Uani 1 1 d . . . . .
F2 F 0.1523(12) 0.2613(7) 0.7056(6) 0.274(6) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 124.86(8) . . ?
N1 Cu1 P2 116.01(7) . . ?
P1 Cu1 P2 117.30(3) . . ?
N1 Cu1 O1 75.36(10) . . ?
P1 Cu1 O1 115.97(6) . . ?
P2 Cu1 O1 91.34(7) . . ?
C15 P1 C8 103.41(14) . . ?
C15 P1 C22 103.06(14) . . ?
C8 P1 C22 103.44(14) . . ?
C15 P1 Cu1 114.58(10) . . ?
C8 P1 Cu1 116.94(10) . . ?
C22 P1 Cu1 113.76(10) . . ?
C36 P2 C29 105.79(15) . . ?
C36 P2 C43 103.96(14) . . ?
C29 P2 C43 103.85(14) . . ?
C36 P2 Cu1 117.53(10) . . ?
C29 P2 Cu1 107.50(11) . . ?
C43 P2 Cu1 116.91(11) . . ?
C18 O3 C21 117.7(3) . . ?
C39 O6 C42 118.1(3) . . ?
C6 O1 Cu1 110.9(2) . . ?
C25 O4 C28 116.6(3) . . ?
C46 O7 C49 116.8(3) . . ?
C11 O2 C14 117.9(3) . . ?
C32 O5 C35 118.0(3) . . ?
C1 N1 C5 116.8(3) . . ?
C1 N1 Cu1 125.8(2) . . ?
C5 N1 Cu1 117.4(2) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 P1 119.6(2) . . ?
C16 C15 P1 122.3(2) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C27 C22 C23 117.8(3) . . ?
C27 C22 P1 118.6(2) . . ?
C23 C22 P1 123.6(2) . . ?
C46 C47 C48 119.7(3) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 P2 123.2(3) . . ?
C34 C29 P2 118.1(3) . . ?
O6 C39 C38 116.0(3) . . ?
O6 C39 C40 124.0(3) . . ?
C38 C39 C40 120.0(3) . . ?
O7 C46 C47 124.9(3) . . ?
O7 C46 C45 115.2(3) . . ?
C47 C46 C45 119.8(3) . . ?
C43 C48 C47 121.3(3) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O3 C18 C19 124.6(3) . . ?
O3 C18 C17 115.1(3) . . ?
C19 C18 C17 120.3(3) . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 P2 122.2(2) . . ?
C37 C36 P2 120.0(2) . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
O4 C25 C26 124.0(3) . . ?
O4 C25 C24 115.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 P1 121.5(2) . . ?
C9 C8 P1 120.2(2) . . ?
C38 C37 C36 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
O2 C11 C12 124.5(3) . . ?
O2 C11 C10 115.4(3) . . ?
C12 C11 C10 120.1(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C48 C43 C44 118.0(3) . . ?
C48 C43 P2 123.3(2) . . ?
C44 C43 P2 118.7(2) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C22 C27 C26 122.7(3) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C40 C41 C36 121.9(3) . . ?
C40 C41 H41 119.1 . . ?
C36 C41 H41 119.1 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 122.2(3) . . ?
O5 C32 C31 124.2(4) . . ?
O5 C32 C33 115.7(3) . . ?
C31 C32 C33 120.1(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O1 C6 C7 121.8(4) . . ?
O1 C6 C5 118.5(3) . . ?
C7 C6 C5 119.6(3) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F1 B1 F4 110.2(6) . . ?
F1 B1 F2 117.8(7) . . ?
F4 B1 F2 91.9(7) . . ?
F1 B1 F3 113.2(5) . . ?
F4 B1 F3 111.6(6) . . ?
F2 B1 F3 110.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.056(3) . ?
Cu1 P1 2.2535(8) . ?
Cu1 P2 2.2699(9) . ?
Cu1 O1 2.301(2) . ?
P1 C15 1.821(3) . ?
P1 C8 1.823(3) . ?
P1 C22 1.827(3) . ?
P2 C36 1.814(3) . ?
P2 C29 1.820(3) . ?
P2 C43 1.825(3) . ?
O3 C18 1.362(4) . ?
O3 C21 1.421(5) . ?
O6 C39 1.358(4) . ?
O6 C42 1.429(5) . ?
O1 C6 1.225(4) . ?
O4 C25 1.364(4) . ?
O4 C28 1.428(5) . ?
O7 C46 1.360(4) . ?
O7 C49 1.434(5) . ?
O2 C11 1.370(4) . ?
O2 C14 1.421(5) . ?
O5 C32 1.364(4) . ?
O5 C35 1.409(5) . ?
N1 C1 1.335(4) . ?
N1 C5 1.356(4) . ?
C23 C24 1.383(4) . ?
C23 C22 1.399(4) . ?
C23 H23 0.9500 . ?
C15 C20 1.387(4) . ?
C15 C16 1.401(4) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C22 C27 1.374(4) . ?
C47 C46 1.379(5) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C29 C30 1.379(5) . ?
C29 C34 1.404(5) . ?
C39 C38 1.382(5) . ?
C39 C40 1.397(5) . ?
C46 C45 1.396(5) . ?
C48 C43 1.389(4) . ?
C48 H48 0.9500 . ?
C38 C37 1.383(5) . ?
C38 H38 0.9500 . ?
C9 C10 1.385(5) . ?
C9 C8 1.394(4) . ?
C9 H9 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.381(5) . ?
C18 C17 1.392(5) . ?
C36 C41 1.391(5) . ?
C36 C37 1.391(4) . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C44 C45 1.376(5) . ?
C44 C43 1.393(5) . ?
C44 H44 0.9500 . ?
C25 C26 1.381(5) . ?
C8 C13 1.387(4) . ?
C37 H37 0.9500 . ?
C11 C12 1.381(5) . ?
C11 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C20 C19 1.395(5) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C45 H45 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C41 H41 0.9500 . ?
C5 C4 1.377(5) . ?
C5 C6 1.492(5) . ?
C32 C31 1.376(5) . ?
C32 C33 1.385(6) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9500 . ?
C13 C12 1.383(5) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C6 C7 1.486(5) . ?
C31 H31 0.9500 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C34 C33 1.379(5) . ?
C34 H34 0.9500 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
F3 B1 1.299(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
F1 B1 1.252(6) . ?
B1 F4 1.265(6) . ?
B1 F2 1.259(7) . ?
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
C8 P1 C15 C20 115.6(3) . . . . ?
C22 P1 C15 C20 -136.9(3) . . . . ?
Cu1 P1 C15 C20 -12.8(3) . . . . ?
C8 P1 C15 C16 -66.0(3) . . . . ?
C22 P1 C15 C16 41.5(3) . . . . ?
Cu1 P1 C15 C16 165.6(2) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C24 C23 C22 C27 -1.5(4) . . . . ?
C24 C23 C22 P1 175.3(2) . . . . ?
C15 P1 C22 C27 101.0(3) . . . . ?
C8 P1 C22 C27 -151.5(2) . . . . ?
Cu1 P1 C22 C27 -23.6(3) . . . . ?
C15 P1 C22 C23 -75.7(3) . . . . ?
C8 P1 C22 C23 31.7(3) . . . . ?
Cu1 P1 C22 C23 159.6(2) . . . . ?
C36 P2 C29 C30 -13.2(3) . . . . ?
C43 P2 C29 C30 -122.4(3) . . . . ?
Cu1 P2 C29 C30 113.1(3) . . . . ?
C36 P2 C29 C34 174.1(3) . . . . ?
C43 P2 C29 C34 65.0(3) . . . . ?
Cu1 P2 C29 C34 -59.5(3) . . . . ?
C42 O6 C39 C38 179.4(3) . . . . ?
C42 O6 C39 C40 -1.8(5) . . . . ?
C49 O7 C46 C47 -4.4(5) . . . . ?
C49 O7 C46 C45 176.3(4) . . . . ?
C48 C47 C46 O7 178.1(3) . . . . ?
C48 C47 C46 C45 -2.6(5) . . . . ?
C46 C47 C48 C43 1.6(5) . . . . ?
O6 C39 C38 C37 178.2(3) . . . . ?
C40 C39 C38 C37 -0.7(5) . . . . ?
C20 C15 C16 C17 2.7(5) . . . . ?
P1 C15 C16 C17 -175.8(3) . . . . ?
C21 O3 C18 C19 6.0(5) . . . . ?
C21 O3 C18 C17 -173.8(3) . . . . ?
C29 P2 C36 C41 -63.4(3) . . . . ?
C43 P2 C36 C41 45.7(3) . . . . ?
Cu1 P2 C36 C41 176.6(2) . . . . ?
C29 P2 C36 C37 117.5(3) . . . . ?
C43 P2 C36 C37 -133.4(3) . . . . ?
Cu1 P2 C36 C37 -2.5(3) . . . . ?
O6 C39 C40 C41 -178.7(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C28 O4 C25 C26 -0.5(5) . . . . ?
C28 O4 C25 C24 -179.2(3) . . . . ?
C23 C24 C25 O4 178.6(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C10 C9 C8 C13 1.2(5) . . . . ?
C10 C9 C8 P1 179.8(2) . . . . ?
C15 P1 C8 C13 -24.9(3) . . . . ?
C22 P1 C8 C13 -132.1(3) . . . . ?
Cu1 P1 C8 C13 102.0(3) . . . . ?
C15 P1 C8 C9 156.6(3) . . . . ?
C22 P1 C8 C9 49.4(3) . . . . ?
Cu1 P1 C8 C9 -76.5(3) . . . . ?
C39 C38 C37 C36 1.0(5) . . . . ?
C41 C36 C37 C38 -0.7(5) . . . . ?
P2 C36 C37 C38 178.5(2) . . . . ?
C14 O2 C11 C12 11.9(5) . . . . ?
C14 O2 C11 C10 -169.1(3) . . . . ?
O2 C11 C10 C9 -179.3(3) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C34 C29 C30 C31 -0.3(5) . . . . ?
P2 C29 C30 C31 -173.0(3) . . . . ?
C16 C15 C20 C19 -2.0(5) . . . . ?
P1 C15 C20 C19 176.5(3) . . . . ?
O3 C18 C19 C20 -178.2(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C15 C20 C19 C18 -0.1(5) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
O7 C46 C45 C44 -178.8(3) . . . . ?
C47 C46 C45 C44 1.9(5) . . . . ?
C47 C48 C43 C44 0.1(5) . . . . ?
C47 C48 C43 P2 -179.5(3) . . . . ?
C45 C44 C43 C48 -0.8(5) . . . . ?
C45 C44 C43 P2 178.8(3) . . . . ?
C36 P2 C43 C48 -84.5(3) . . . . ?
C29 P2 C43 C48 26.0(3) . . . . ?
Cu1 P2 C43 C48 144.2(2) . . . . ?
C36 P2 C43 C44 95.9(3) . . . . ?
C29 P2 C43 C44 -153.6(3) . . . . ?
Cu1 P2 C43 C44 -35.4(3) . . . . ?
O4 C25 C26 C27 -178.8(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
O3 C18 C17 C16 179.0(3) . . . . ?
C19 C18 C17 C16 -0.8(5) . . . . ?
C23 C22 C27 C26 1.2(5) . . . . ?
P1 C22 C27 C26 -175.7(3) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C39 C40 C41 C36 0.2(5) . . . . ?
C37 C36 C41 C40 0.1(5) . . . . ?
P2 C36 C41 C40 -179.0(3) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
Cu1 N1 C5 C4 180.0(3) . . . . ?
C1 N1 C5 C6 -177.2(3) . . . . ?
Cu1 N1 C5 C6 1.4(4) . . . . ?
C35 O5 C32 C31 9.3(6) . . . . ?
C35 O5 C32 C33 -171.8(4) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
Cu1 N1 C1 C2 180.0(2) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
P1 C8 C13 C12 -179.6(3) . . . . ?
O2 C11 C12 C13 179.3(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C8 C13 C12 C11 0.3(5) . . . . ?
Cu1 O1 C6 C7 -158.4(3) . . . . ?
Cu1 O1 C6 C5 19.3(4) . . . . ?
N1 C5 C6 O1 -15.3(5) . . . . ?
C4 C5 C6 O1 166.1(3) . . . . ?
N1 C5 C6 C7 162.5(3) . . . . ?
C4 C5 C6 C7 -16.1(5) . . . . ?
O5 C32 C31 C30 178.2(3) . . . . ?
C33 C32 C31 C30 -0.7(6) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
C30 C29 C34 C33 0.3(5) . . . . ?
P2 C29 C34 C33 173.3(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C29 C34 C33 C32 -0.4(6) . . . . ?
O5 C32 C33 C34 -178.3(4) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
N1 C5 C4 C3 -0.4(5) . . . . ?
C6 C5 C4 C3 178.0(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
