#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:57:25 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705023.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_7705023
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            'C38 H33 B Cu F4 N O P2'
_chemical_formula_weight         731.94
_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                67.715(3)
_cell_angle_beta                 70.662(3)
_cell_angle_gamma                83.733(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2108(9)
_cell_length_b                   12.8588(10)
_cell_length_c                   13.1631(9)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.86
_cell_volume                     1804.2(2)
_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 0.989
_diffrn_measured_fraction_theta_max 0.961
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29238
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.944
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0518
_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)+(0.1198P)²+1.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6663
_reflns_number_total             8228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02157a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7705020--7705024.cif.'
_cod_database_code               7705023
_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   0.663
_shelx_estimated_absorpt_t_max   0.836
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 0.73637(3) 0.46834(3) 0.88438(3) 0.02429(13) Uani 1 1 d . . . . .
P2 P 0.28294(6) 0.52769(6) 0.94097(6) 0.02290(16) Uani 1 1 d . . . . .
P1 P 0.62121(6) 0.35525(6) 0.86712(6) 0.02400(17) Uani 1 1 d . . . . .
O1 O 0.69531(18) 0.65126(17) 0.79642(18) 0.0317(5) Uani 1 1 d . . . . .
N1 N 0.8811(2) 0.52839(19) 0.74774(19) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.8873(2) 0.6400(2) 0.6843(2) 0.0237(5) Uani 1 1 d . . . . .
C6 C 0.7849(3) 0.7040(2) 0.7303(2) 0.0264(6) Uani 1 1 d . . . . .
C27 C 0.2593(2) 0.6588(2) 0.8317(2) 0.0268(6) Uani 1 1 d . . . . .
C33 C 0.1993(3) 0.4210(2) 0.9373(2) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.9649(2) 0.4640(2) 0.7086(3) 0.0284(6) Uani 1 1 d . . . . .
H1 H 0.962516 0.385815 0.753090 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2239(3) 0.6631(3) 0.7396(3) 0.0334(6) Uani 1 1 d . . . . .
H28 H 0.208264 0.595663 0.732841 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0549(2) 0.5061(3) 0.6063(3) 0.0323(6) Uani 1 1 d . . . . .
H2 H 1.112413 0.457602 0.580777 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7922(3) 0.8263(2) 0.6985(2) 0.0337(7) Uani 1 1 d . . . . .
C4 C 0.9747(3) 0.6882(2) 0.5817(3) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.976802 0.766739 0.539079 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6199(3) 0.3667(3) 0.7252(2) 0.0308(6) Uani 1 1 d . . . . .
C34 C 0.0976(3) 0.3784(3) 1.0287(3) 0.0336(6) Uani 1 1 d . . . . .
H34 H 0.071689 0.407729 1.088778 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4675(2) 0.3775(2) 0.9349(2) 0.0252(5) Uani 1 1 d . . . . .
H25A H 0.418990 0.321341 0.933724 0.030 Uiso 1 1 calc R U . . .
H25B H 0.453890 0.367371 1.016510 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4333(2) 0.4964(2) 0.8695(2) 0.0260(5) Uani 1 1 d . . . . .
H26A H 0.441299 0.503930 0.789686 0.031 Uiso 1 1 calc R U . . .
H26B H 0.486848 0.551778 0.864727 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6413(3) 0.2059(2) 0.9361(3) 0.0301(6) Uani 1 1 d . . . . .
C3 C 1.0598(3) 0.6186(3) 0.5423(3) 0.0355(7) Uani 1 1 d . . . . .
H3 H 1.120732 0.649173 0.471584 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2344(3) 0.3779(3) 0.8490(3) 0.0345(7) Uani 1 1 d . . . . .
H38 H 0.303303 0.406499 0.786335 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2118(3) 0.7671(3) 0.6576(3) 0.0402(8) Uani 1 1 d . . . . .
H29 H 0.189122 0.769863 0.594162 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0698(3) 0.2521(3) 0.9435(4) 0.0465(9) Uani 1 1 d . . . . .
H36 H 0.025469 0.194582 0.945486 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6940(4) 0.8895(3) 0.6864(3) 0.0470(9) Uani 1 1 d . . . . .
H12 H 0.625111 0.854358 0.695350 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6611(3) 0.4648(3) 0.6302(3) 0.0391(8) Uani 1 1 d . . . . .
H14 H 0.697360 0.521904 0.637954 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2321(4) 0.8651(3) 0.6668(3) 0.0464(9) Uani 1 1 d . . . . .
H30 H 0.222729 0.935424 0.610704 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1701(3) 0.2941(3) 0.8515(3) 0.0444(8) Uani 1 1 d . . . . .
H37 H 0.194448 0.265643 0.790699 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0338(3) 0.2928(3) 1.0319(3) 0.0441(8) Uani 1 1 d . . . . .
H35 H -0.034434 0.262647 1.095012 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5576(3) 0.1358(3) 1.0323(3) 0.0428(8) Uani 1 1 d . . . . .
H24 H 0.483782 0.164353 1.062023 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2801(4) 0.7582(3) 0.8395(3) 0.0458(9) Uani 1 1 d . . . . .
H32 H 0.304423 0.756341 0.901609 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7482(3) 0.1608(3) 0.8949(3) 0.0468(9) Uani 1 1 d . . . . .
H20 H 0.806280 0.207477 0.829291 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5997(4) 0.3961(4) 0.5127(3) 0.0565(12) Uani 1 1 d . . . . .
H16 H 0.594119 0.405371 0.439524 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8917(4) 0.8789(3) 0.6867(3) 0.0444(8) Uani 1 1 d . . . . .
H8 H 0.959279 0.836636 0.694444 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6496(3) 0.4799(4) 0.5242(3) 0.0500(10) Uani 1 1 d . . . . .
H15 H 0.676111 0.547723 0.459900 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2659(4) 0.8615(3) 0.7575(4) 0.0572(11) Uani 1 1 d . . . . .
H31 H 0.279664 0.929359 0.764606 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5687(5) 0.2848(3) 0.7127(4) 0.0597(12) Uani 1 1 d . . . . .
H18 H 0.540291 0.217743 0.777383 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7708(5) 0.0496(4) 0.9479(4) 0.0649(13) Uani 1 1 d . . . . .
H21 H 0.844120 0.019966 0.918658 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6870(5) -0.0194(3) 1.0438(4) 0.0651(13) Uani 1 1 d . . . . .
H22 H 0.702618 -0.096134 1.080512 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6979(5) 1.0044(3) 0.6611(4) 0.0681(14) Uani 1 1 d . . . . .
H11 H 0.631795 1.048378 0.650863 0.082 Uiso 1 1 calc R U . . .
C23 C 0.5828(4) 0.0235(3) 1.0849(4) 0.0600(11) Uani 1 1 d . . . . .
H23 H 0.525632 -0.023933 1.150851 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7949(6) 1.0543(3) 0.6508(4) 0.0749(17) Uani 1 1 d . . . . .
H10 H 0.795841 1.132820 0.634507 0.090 Uiso 1 1 calc R U . . .
C9 C 0.8916(5) 0.9936(3) 0.6634(4) 0.0638(13) Uani 1 1 d . . . . .
H9 H 0.958957 1.029896 0.656357 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5574(5) 0.2984(4) 0.6064(4) 0.0735(16) Uani 1 1 d . . . . .
H17 H 0.521336 0.241316 0.598435 0.088 Uiso 1 1 calc R U . . .
B1 B 0.8343(7) 0.8090(4) 0.3752(5) 0.0732(18) Uani 1 1 d . . . . .
F2 F 0.7854(3) 0.7090(3) 0.4503(4) 0.1179(14) Uani 1 1 d . . . . .
F3 F 0.8504(3) 0.8768(2) 0.4275(2) 0.0738(8) Uani 1 1 d . . . . .
F4 F 0.9440(4) 0.7835(3) 0.3131(3) 0.1003(11) Uani 1 1 d . . . . .
F1 F 0.795(5) 0.876(2) 0.282(4) 0.182(11) Uani 0.44(4) 1 d . . P A 1
F1A F 0.7514(9) 0.8518(11) 0.3190(10) 0.073(3) Uani 0.56(4) 1 d . . 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 0.0033 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 115.64(7) . . ?
N1 Cu1 P2 121.76(7) . 2_667 ?
P1 Cu1 P2 120.39(3) . 2_667 ?
N1 Cu1 O1 76.16(8) . . ?
P1 Cu1 O1 109.65(6) . . ?
P2 Cu1 O1 98.41(6) 2_667 . ?
C33 P2 C27 105.46(13) . . ?
C33 P2 C26 102.41(13) . . ?
C27 P2 C26 101.54(13) . . ?
C33 P2 Cu1 117.30(9) . 2_667 ?
C27 P2 Cu1 116.99(9) . 2_667 ?
C26 P2 Cu1 111.08(9) . 2_667 ?
C19 P1 C13 102.60(14) . . ?
C19 P1 C25 104.62(13) . . ?
C13 P1 C25 100.70(13) . . ?
C19 P1 Cu1 114.95(10) . . ?
C13 P1 Cu1 120.84(11) . . ?
C25 P1 Cu1 111.10(9) . . ?
C6 O1 Cu1 109.92(17) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Cu1 124.31(19) . . ?
C5 N1 Cu1 117.60(18) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 C6 123.3(2) . . ?
O1 C6 C7 120.7(3) . . ?
O1 C6 C5 118.1(2) . . ?
C7 C6 C5 121.1(3) . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 P2 118.0(2) . . ?
C28 C27 P2 123.3(2) . . ?
C34 C33 C38 118.8(3) . . ?
C34 C33 P2 118.3(2) . . ?
C38 C33 P2 122.8(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C12 C7 C6 118.4(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C18 C13 C14 119.3(3) . . ?
C18 C13 P1 120.8(3) . . ?
C14 C13 P1 119.6(2) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C26 C25 P1 110.03(18) . . ?
C26 C25 H25A 109.7 . . ?
P1 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
P1 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 P2 111.95(19) . . ?
C25 C26 H26A 109.2 . . ?
P2 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
P2 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P1 123.2(2) . . ?
C20 C19 P1 118.2(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C19 C24 C23 119.6(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C27 C32 C31 121.0(3) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C13 C18 C17 121.0(4) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
F2 B1 F3 113.3(5) . . ?
F2 B1 F1A 100.7(7) . . ?
F3 B1 F1A 111.4(6) . . ?
F2 B1 F1 123(2) . . ?
F3 B1 F1 107.7(7) . . ?
F2 B1 F4 104.8(4) . . ?
F3 B1 F4 107.3(5) . . ?
F1A B1 F4 119.2(6) . . ?
F1 B1 F4 99(2) . . ?
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 2.023(2) . ?
Cu1 P1 2.2477(8) . ?
Cu1 P2 2.2517(8) 2_667 ?
Cu1 O1 2.277(2) . ?
P2 C33 1.821(3) . ?
P2 C27 1.823(3) . ?
P2 C26 1.843(3) . ?
P1 C19 1.815(3) . ?
P1 C13 1.823(3) . ?
P1 C25 1.835(3) . ?
O1 C6 1.224(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.355(3) . ?
C5 C4 1.378(4) . ?
C5 C6 1.503(4) . ?
C6 C7 1.471(4) . ?
C27 C32 1.377(4) . ?
C27 C28 1.397(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.395(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C7 C8 1.389(5) . ?
C7 C12 1.393(5) . ?
C4 C3 1.393(4) . ?
C4 H4 0.9500 . ?
C13 C18 1.368(5) . ?
C13 C14 1.390(5) . ?
C34 C35 1.397(5) . ?
C34 H34 0.9500 . ?
C25 C26 1.534(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C19 C24 1.392(5) . ?
C19 C20 1.393(5) . ?
C3 H3 0.9500 . ?
C38 C37 1.386(5) . ?
C38 H38 0.9500 . ?
C29 C30 1.368(5) . ?
C29 H29 0.9500 . ?
C36 C35 1.376(5) . ?
C36 C37 1.387(6) . ?
C36 H36 0.9500 . ?
C12 C11 1.389(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C37 H37 0.9500 . ?
C35 H35 0.9500 . ?
C24 C23 1.395(5) . ?
C24 H24 0.9500 . ?
C32 C31 1.395(5) . ?
C32 H32 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C16 C15 1.371(6) . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C31 H31 0.9500 . ?
C18 C17 1.394(5) . ?
C18 H18 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(7) . ?
C22 H22 0.9500 . ?
C11 C10 1.352(8) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C10 C9 1.364(8) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
B1 F2 1.341(8) . ?
B1 F3 1.362(5) . ?
B1 F1A 1.393(13) . ?
B1 F1 1.400(18) . ?
B1 F4 1.397(8) . ?
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
C1 N1 C5 C4 0.9(4) . . . . ?
Cu1 N1 C5 C4 -172.0(2) . . . . ?
C1 N1 C5 C6 175.7(2) . . . . ?
Cu1 N1 C5 C6 2.7(3) . . . . ?
Cu1 O1 C6 C7 -155.5(2) . . . . ?
Cu1 O1 C6 C5 23.5(3) . . . . ?
N1 C5 C6 O1 -19.4(4) . . . . ?
C4 C5 C6 O1 155.4(3) . . . . ?
N1 C5 C6 C7 159.7(3) . . . . ?
C4 C5 C6 C7 -25.6(4) . . . . ?
C33 P2 C27 C32 159.6(3) . . . . ?
C26 P2 C27 C32 -93.9(3) . . . . ?
Cu1 P2 C27 C32 27.2(3) 2_667 . . . ?
C33 P2 C27 C28 -22.0(3) . . . . ?
C26 P2 C27 C28 84.5(3) . . . . ?
Cu1 P2 C27 C28 -154.4(2) 2_667 . . . ?
C27 P2 C33 C34 -107.2(2) . . . . ?
C26 P2 C33 C34 146.9(2) . . . . ?
Cu1 P2 C33 C34 25.1(3) 2_667 . . . ?
C27 P2 C33 C38 74.7(3) . . . . ?
C26 P2 C33 C38 -31.2(3) . . . . ?
Cu1 P2 C33 C38 -153.1(2) 2_667 . . . ?
C5 N1 C1 C2 -1.3(4) . . . . ?
Cu1 N1 C1 C2 171.1(2) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
P2 C27 C28 C29 -177.7(2) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
O1 C6 C7 C8 141.0(3) . . . . ?
C5 C6 C7 C8 -38.0(4) . . . . ?
O1 C6 C7 C12 -35.4(4) . . . . ?
C5 C6 C7 C12 145.6(3) . . . . ?
N1 C5 C4 C3 0.0(4) . . . . ?
C6 C5 C4 C3 -174.2(3) . . . . ?
C19 P1 C13 C18 37.2(3) . . . . ?
C25 P1 C13 C18 -70.5(3) . . . . ?
Cu1 P1 C13 C18 166.8(3) . . . . ?
C19 P1 C13 C14 -149.2(2) . . . . ?
C25 P1 C13 C14 103.0(3) . . . . ?
Cu1 P1 C13 C14 -19.6(3) . . . . ?
C38 C33 C34 C35 1.2(4) . . . . ?
P2 C33 C34 C35 -177.0(2) . . . . ?
C19 P1 C25 C26 -170.00(19) . . . . ?
C13 P1 C25 C26 -63.8(2) . . . . ?
Cu1 P1 C25 C26 65.4(2) . . . . ?
P1 C25 C26 P2 -175.21(14) . . . . ?
C33 P2 C26 C25 -60.6(2) . . . . ?
C27 P2 C26 C25 -169.4(2) . . . . ?
Cu1 P2 C26 C25 65.5(2) 2_667 . . . ?
C13 P1 C19 C24 -114.5(3) . . . . ?
C25 P1 C19 C24 -9.7(3) . . . . ?
Cu1 P1 C19 C24 112.4(3) . . . . ?
C13 P1 C19 C20 69.4(3) . . . . ?
C25 P1 C19 C20 174.2(3) . . . . ?
Cu1 P1 C19 C20 -63.7(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
P2 C33 C38 C37 177.9(2) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
C6 C7 C12 C11 177.4(3) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
P1 C13 C14 C15 -173.2(3) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C33 C38 C37 C36 -0.4(5) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C37 C36 C35 C34 0.9(5) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
P1 C19 C24 C23 -175.7(3) . . . . ?
C28 C27 C32 C31 0.2(6) . . . . ?
P2 C27 C32 C31 178.7(3) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
P1 C19 C20 C21 176.2(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 C9 -176.1(3) . . . . ?
C17 C16 C15 C14 2.0(6) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C27 C32 C31 C30 -0.8(7) . . . . ?
C14 C13 C18 C17 0.1(6) . . . . ?
P1 C13 C18 C17 173.7(4) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C7 C12 C11 C10 -1.5(6) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C19 C24 C23 C22 -0.4(6) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C11 C10 C9 C8 0.3(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C13 C18 C17 C16 0.4(7) . . . . ?
