#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/64/7106446.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_7106446
loop_
_publ_author_name
'Dry, Emily'
'Clegg, Jack'
'Breiner, Boris'
'Whitaker, Daniel'
'Stefak, Roman'
'Nitschke, Jonathan'
_publ_section_title
;
 Anion templation under pH control of self-assembled [2+2] and [3+3]
 metallomacrocycles containing a new dicopper(I) motif
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              6021
_journal_paper_doi               10.1039/c1cc11206f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
;
C104 H80 Cu4 N8 O4 P4, 2(B F4), 1.5(H2 O), 2(C4 H10 O), (C2 H3 N)
;
_chemical_formula_sum            'C114 H106 B2 Cu4 F8 N9 O7.5 P4'
_chemical_formula_weight         2273.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.147(2)
_cell_length_b                   18.712(4)
_cell_length_c                   23.253(5)
_cell_measurement_reflns_used    125741
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.00
_cell_volume                     5285.3(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51480
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+6.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                6023
_reflns_number_total             6686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11206f.txt
_cod_data_source_block           jn1027
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_inl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      pbam
_cod_original_formula_sum        'C114 H106 B2 Cu4 F8 N9 O7.50 P4'
_cod_database_code               7106446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.21972(16) -0.20214(10) 0.29781(9) 0.0235(4) Uani 1 1 d . . .
C2 C -0.21882(19) -0.18146(12) 0.35528(9) 0.0322(5) Uani 1 1 d . . .
H2 H -0.1698 -0.1451 0.3679 0.039 Uiso 1 1 calc R . .
C3 C -0.2893(2) -0.21381(14) 0.39411(10) 0.0390(5) Uani 1 1 d . . .
H3 H -0.2879 -0.2000 0.4334 0.047 Uiso 1 1 calc R . .
C4 C -0.3619(2) -0.26615(13) 0.37602(11) 0.0361(5) Uani 1 1 d . . .
H4 H -0.4093 -0.2888 0.4029 0.043 Uiso 1 1 calc R . .
C5 C -0.36499(19) -0.28534(12) 0.31856(11) 0.0339(5) Uani 1 1 d . . .
H5 H -0.4156 -0.3208 0.3060 0.041 Uiso 1 1 calc R . .
C6 C -0.29491(18) -0.25328(12) 0.27920(10) 0.0301(4) Uani 1 1 d . . .
H6 H -0.2982 -0.2662 0.2397 0.036 Uiso 1 1 calc R . .
C7 C -0.10463(17) -0.20128(11) 0.21627(9) 0.0252(4) Uani 1 1 d . . .
H7 H -0.1396 -0.2438 0.2033 0.030 Uiso 1 1 calc R . .
C8 C -0.01187(17) -0.17087(10) 0.18403(8) 0.0231(4) Uani 1 1 d . . .
C9 C 0.12327(16) -0.08332(10) 0.18153(8) 0.0215(4) Uani 1 1 d . . .
C10 C 0.16532(18) -0.11119(12) 0.13040(9) 0.0298(4) Uani 1 1 d . . .
H10 H 0.2276 -0.0898 0.1126 0.036 Uiso 1 1 calc R . .
C11 C 0.1154(2) -0.17040(13) 0.10580(10) 0.0351(5) Uani 1 1 d . . .
H11 H 0.1425 -0.1898 0.0708 0.042 Uiso 1 1 calc R . .
C12 C 0.02545(19) -0.20091(12) 0.13289(9) 0.0311(5) Uani 1 1 d . . .
H12 H -0.0101 -0.2415 0.1169 0.037 Uiso 1 1 calc R . .
C13 C 0.25275(17) 0.04242(10) 0.16508(8) 0.0228(4) Uani 1 1 d . . .
C14 C 0.18860(19) 0.07127(12) 0.12109(9) 0.0296(4) Uani 1 1 d . . .
H14 H 0.1128 0.0591 0.1186 0.036 Uiso 1 1 calc R . .
C15 C 0.2339(2) 0.11744(13) 0.08090(9) 0.0358(5) Uani 1 1 d . . .
H15 H 0.1891 0.1372 0.0514 0.043 Uiso 1 1 calc R . .
C16 C 0.3443(2) 0.13456(13) 0.08393(10) 0.0396(6) Uani 1 1 d . . .
H16 H 0.3756 0.1664 0.0567 0.048 Uiso 1 1 calc R . .
C17 C 0.4086(2) 0.10555(15) 0.12622(12) 0.0438(6) Uani 1 1 d . . .
H17 H 0.4849 0.1165 0.1274 0.053 Uiso 1 1 calc R . .
C18 C 0.36377(19) 0.06017(13) 0.16758(11) 0.0345(5) Uani 1 1 d . . .
H18 H 0.4089 0.0415 0.1974 0.041 Uiso 1 1 calc R . .
C19 C 0.29161(17) -0.05016(11) 0.26281(9) 0.0253(4) Uani 1 1 d . . .
C20 C 0.36702(19) -0.09722(13) 0.23837(11) 0.0347(5) Uani 1 1 d . . .
H20 H 0.3620 -0.1085 0.1986 0.042 Uiso 1 1 calc R . .
C21 C 0.4492(2) -0.12778(15) 0.27145(14) 0.0461(6) Uani 1 1 d . . .
H21 H 0.5002 -0.1600 0.2544 0.055 Uiso 1 1 calc R . .
C22 C 0.4569(3) -0.1117(2) 0.32835(15) 0.0647(9) Uani 1 1 d . . .
H22 H 0.5139 -0.1322 0.3509 0.078 Uiso 1 1 calc R . .
C23 C 0.3828(4) -0.0660(3) 0.35317(15) 0.0871(15) Uani 1 1 d . . .
H23 H 0.3883 -0.0551 0.3930 0.104 Uiso 1 1 calc R . .
C24 C 0.2991(3) -0.03517(19) 0.32031(12) 0.0566(8) Uani 1 1 d . . .
H24 H 0.2474 -0.0039 0.3378 0.068 Uiso 1 1 calc R . .
C25 C 0.0000 0.0000 0.37504(11) 0.0187(5) Uani 1 2 d S . .
C26 C 0.0000 0.0000 0.43983(11) 0.0196(5) Uani 1 2 d S . .
C27 C 0.01992(17) 0.06290(10) 0.47006(8) 0.0229(4) Uani 1 1 d . . .
H27 H 0.0336 0.1060 0.4497 0.028 Uiso 1 1 calc R . .
C28 C 0.3344(5) 0.0472(3) 0.5000 0.0821(18) Uani 1 2 d S . .
H28A H 0.2800 0.0816 0.5143 0.123 Uiso 0.50 1 calc PR . .
H28B H 0.3558 0.0602 0.4607 0.123 Uiso 0.50 1 calc PR . .
H28C H 0.3994 0.0479 0.5249 0.123 Uiso 0.50 1 calc PR . .
C29 C 0.2854(4) -0.0260(3) 0.5000 0.0681(14) Uani 1 2 d S . .
H29A H 0.2386 -0.0324 0.5345 0.082 Uiso 0.50 1 calc PR . .
H29B H 0.2386 -0.0324 0.4655 0.082 Uiso 0.50 1 calc PR . .
C30 C 0.3312(5) -0.1483(3) 0.5000 0.091(2) Uani 1 2 d S . .
H30A H 0.2852 -0.1565 0.4655 0.109 Uiso 0.50 1 calc PR . .
H30B H 0.2852 -0.1565 0.5345 0.109 Uiso 0.50 1 calc PR . .
C31 C 0.4270(5) -0.1991(3) 0.5000 0.0811(17) Uani 1 2 d S . .
H31A H 0.4655 -0.1961 0.4630 0.122 Uiso 0.50 1 calc PR . .
H31B H 0.4002 -0.2479 0.5058 0.122 Uiso 0.50 1 calc PR . .
H31C H 0.4777 -0.1863 0.5311 0.122 Uiso 0.50 1 calc PR . .
C32 C 0.3382(8) -0.0238(4) 0.0000 0.0423(17) Uani 0.50 2 d SP . .
C33 C 0.4555(8) -0.0121(5) 0.0000 0.059(2) Uani 0.50 2 d SP . .
H33A H 0.4814 -0.0066 -0.0397 0.088 Uiso 0.25 1 calc PR . .
H33B H 0.4923 -0.0531 0.0178 0.088 Uiso 0.25 1 calc PR . .
H33C H 0.4725 0.0313 0.0219 0.088 Uiso 0.25 1 calc PR . .
N3 N 0.2444(7) -0.0329(4) 0.0000 0.0529(17) Uani 0.50 2 d SP . .
O2W O 0.0000 0.0000 0.0377(8) 0.081(5) Uiso 0.25 2 d SP . 1
O1W O 0.0332(14) -0.0293(10) 0.0000 0.053(4) Uiso 0.25 2 d SP . 2
O3W O -0.017(2) 0.0383(15) 0.0193(11) 0.073(7) Uiso 0.125 1 d P . 3
B1 B 0.3740(4) -0.2054(3) 0.0000 0.0468(11) Uani 1 2 d S . .
N1 N -0.13795(14) -0.16999(9) 0.26202(7) 0.0218(3) Uani 1 1 d . . .
N2 N 0.03498(13) -0.11216(8) 0.20761(7) 0.0193(3) Uani 1 1 d . . .
O1 O -0.02526(13) -0.05766(7) 0.35043(6) 0.0240(3) Uani 1 1 d . . .
O2 O 0.3712(2) -0.07769(16) 0.5000 0.0496(7) Uani 1 2 d S . .
F1 F 0.27158(17) -0.23667(11) 0.0000 0.0402(5) Uani 1 2 d S . .
F2 F 0.38691(18) -0.16784(13) 0.05067(10) 0.0801(7) Uani 1 1 d . . .
F3 F 0.4547(2) -0.2582(3) 0.0000 0.0964(13) Uani 1 2 d S . .
P1 P 0.18264(4) -0.00747(3) 0.22120(2) 0.01873(10) Uani 1 1 d . . .
Cu1 Cu -0.067333(19) -0.062622(12) 0.267068(9) 0.01907(7) 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
C2 C1 C6 119.7(2) . . ?
C2 C1 N1 115.91(18) . . ?
C6 C1 N1 124.37(19) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C7 C8 119.32(18) . . ?
N1 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N2 C8 C12 122.50(19) . . ?
N2 C8 C7 115.50(17) . . ?
C12 C8 C7 122.00(18) . . ?
N2 C9 C10 121.75(18) . . ?
N2 C9 P1 113.33(14) . . ?
C10 C9 P1 124.89(16) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C8 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
C18 C13 C14 118.70(19) . . ?
C18 C13 P1 123.20(16) . . ?
C14 C13 P1 117.64(16) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.7(2) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 P1 118.45(18) . . ?
C20 C19 P1 122.55(17) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.9(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O1 C25 O1 125.9(2) . 2 ?
O1 C25 C26 117.03(12) . . ?
O1 C25 C26 117.03(12) 2 . ?
C27 C26 C27 119.4(2) . 2 ?
C27 C26 C25 120.32(12) . . ?
C27 C26 C25 120.32(12) 2 . ?
C26 C27 C27 120.32(12) . 6_556 ?
C26 C27 H27 119.8 . . ?
C27 C27 H27 119.8 6_556 . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C28 109.4(4) . . ?
O2 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O2 C30 C31 109.0(4) . . ?
O2 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 179.9(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 B1 F2 108.6(2) . . ?
F1 B1 F2 108.6(2) . 6 ?
F2 B1 F2 117.1(4) . 6 ?
F1 B1 F3 109.7(4) . . ?
F2 B1 F3 106.3(3) . . ?
F2 B1 F3 106.3(3) 6 . ?
C7 N1 C1 120.75(17) . . ?
C7 N1 Cu1 109.92(13) . . ?
C1 N1 Cu1 128.90(13) . . ?
C9 N2 C8 118.58(16) . . ?
C9 N2 Cu1 126.73(13) . . ?
C8 N2 Cu1 112.35(13) . . ?
C25 O1 Cu1 122.73(13) . . ?
C30 O2 C29 112.7(4) . . ?
C13 P1 C19 105.42(10) . . ?
C13 P1 C9 102.71(9) . . ?
C19 P1 C9 102.27(9) . . ?
C13 P1 Cu1 109.95(7) . 2 ?
C19 P1 Cu1 117.84(7) . 2 ?
C9 P1 Cu1 117.02(7) . 2 ?
O1 Cu1 N2 120.74(6) . . ?
O1 Cu1 N1 101.20(6) . . ?
N2 Cu1 N1 77.82(6) . . ?
O1 Cu1 P1 127.16(4) . 2 ?
N2 Cu1 P1 108.96(5) . 2 ?
N1 Cu1 P1 105.81(5) . 2 ?
O1 Cu1 Cu1 79.41(4) . 2 ?
N2 Cu1 Cu1 91.34(5) . 2 ?
N1 Cu1 Cu1 167.82(5) . 2 ?
P1 Cu1 Cu1 82.83(2) 2 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
C1 C2 1.391(3) . ?
C1 C6 1.392(3) . ?
C1 N1 1.429(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.280(3) . ?
C7 C8 1.468(3) . ?
C7 H7 0.9500 . ?
C8 N2 1.353(2) . ?
C8 C12 1.391(3) . ?
C9 N2 1.345(2) . ?
C9 C10 1.395(3) . ?
C9 P1 1.840(2) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(3) . ?
C13 C14 1.395(3) . ?
C13 P1 1.817(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.369(3) . ?
C19 C20 1.392(3) . ?
C19 P1 1.824(2) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O1 1.2592(17) . ?
C25 O1 1.2592(17) 2 ?
C25 C26 1.507(3) . ?
C26 C27 1.392(2) . ?
C26 C27 1.392(2) 2 ?
C27 C27 1.392(4) 6_556 ?
C27 H27 0.9500 . ?
C28 C29 1.494(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.422(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O2 1.408(6) . ?
C30 C31 1.501(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.152(11) . ?
C32 C33 1.441(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F1 1.374(5) . ?
B1 F2 1.381(3) . ?
B1 F2 1.381(3) 6 ?
B1 F3 1.391(6) . ?
N1 Cu1 2.1877(17) . ?
N2 Cu1 2.0773(16) . ?
O1 Cu1 2.0069(14) . ?
P1 Cu1 2.1954(6) 2 ?
Cu1 P1 2.1954(6) 2 ?
Cu1 Cu1 2.8580(6) 2 ?
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
C6 C1 C2 C3 2.7(4) . . . . ?
N1 C1 C2 C3 -175.0(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
N1 C1 C6 C5 174.7(2) . . . . ?
N1 C7 C8 N2 2.8(3) . . . . ?
N1 C7 C8 C12 -177.6(2) . . . . ?
N2 C9 C10 C11 -0.3(3) . . . . ?
P1 C9 C10 C11 177.52(18) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C8 0.1(4) . . . . ?
N2 C8 C12 C11 1.4(3) . . . . ?
C7 C8 C12 C11 -178.2(2) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
P1 C13 C14 C15 171.72(18) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C14 C13 C18 C17 -0.5(4) . . . . ?
P1 C13 C18 C17 -172.5(2) . . . . ?
C16 C17 C18 C13 1.8(4) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
P1 C19 C20 C21 179.25(19) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C20 C19 C24 C23 1.2(5) . . . . ?
P1 C19 C24 C23 -178.8(3) . . . . ?
C22 C23 C24 C19 -0.7(7) . . . . ?
O1 C25 C26 C27 -175.74(13) . . . . ?
O1 C25 C26 C27 4.26(13) 2 . . . ?
O1 C25 C26 C27 4.26(13) . . . 2 ?
O1 C25 C26 C27 -175.74(13) 2 . . 2 ?
C27 C26 C27 C27 0.0 2 . . 6_556 ?
C25 C26 C27 C27 180.0 . . . 6_556 ?
C8 C7 N1 C1 -173.10(18) . . . . ?
C8 C7 N1 Cu1 13.7(2) . . . . ?
C2 C1 N1 C7 154.8(2) . . . . ?
C6 C1 N1 C7 -22.7(3) . . . . ?
C2 C1 N1 Cu1 -33.4(3) . . . . ?
C6 C1 N1 Cu1 149.05(17) . . . . ?
C10 C9 N2 C8 1.7(3) . . . . ?
P1 C9 N2 C8 -176.33(14) . . . . ?
C10 C9 N2 Cu1 -159.49(16) . . . . ?
P1 C9 N2 Cu1 22.4(2) . . . . ?
C12 C8 N2 C9 -2.3(3) . . . . ?
C7 C8 N2 C9 177.29(17) . . . . ?
C12 C8 N2 Cu1 161.51(17) . . . . ?
C7 C8 N2 Cu1 -18.9(2) . . . . ?
O1 C25 O1 Cu1 -16.03(7) 2 . . . ?
C26 C25 O1 Cu1 163.97(7) . . . . ?
C31 C30 O2 C29 180.0 . . . . ?
C28 C29 O2 C30 180.0 . . . . ?
C18 C13 P1 C19 -18.0(2) . . . . ?
C14 C13 P1 C19 169.92(16) . . . . ?
C18 C13 P1 C9 -124.74(19) . . . . ?
C14 C13 P1 C9 63.16(18) . . . . ?
C18 C13 P1 Cu1 110.00(18) . . . 2 ?
C14 C13 P1 Cu1 -62.10(17) . . . 2 ?
C24 C19 P1 C13 121.2(2) . . . . ?
C20 C19 P1 C13 -58.9(2) . . . . ?
C24 C19 P1 C9 -131.8(2) . . . . ?
C20 C19 P1 C9 48.2(2) . . . . ?
C24 C19 P1 Cu1 -1.9(3) . . . 2 ?
C20 C19 P1 Cu1 178.03(16) . . . 2 ?
N2 C9 P1 C13 -155.76(14) . . . . ?
C10 C9 P1 C13 26.2(2) . . . . ?
N2 C9 P1 C19 95.08(15) . . . . ?
C10 C9 P1 C19 -82.91(19) . . . . ?
N2 C9 P1 Cu1 -35.26(16) . . . 2 ?
C10 C9 P1 Cu1 146.74(16) . . . 2 ?
C25 O1 Cu1 N2 111.30(12) . . . . ?
C25 O1 Cu1 N1 -166.31(12) . . . . ?
C25 O1 Cu1 P1 -46.41(14) . . . 2 ?
C25 O1 Cu1 Cu1 26.08(11) . . . 2 ?
C9 N2 Cu1 O1 -82.34(17) . . . . ?
C8 N2 Cu1 O1 115.46(13) . . . . ?
C9 N2 Cu1 N1 -178.24(17) . . . . ?
C8 N2 Cu1 N1 19.55(13) . . . . ?
C9 N2 Cu1 P1 79.02(16) . . . 2 ?
C8 N2 Cu1 P1 -83.19(13) . . . 2 ?
C9 N2 Cu1 Cu1 -3.87(16) . . . 2 ?
C8 N2 Cu1 Cu1 -166.07(13) . . . 2 ?
C7 N1 Cu1 O1 -137.26(14) . . . . ?
C1 N1 Cu1 O1 50.26(17) . . . . ?
C7 N1 Cu1 N2 -17.89(14) . . . . ?
C1 N1 Cu1 N2 169.62(17) . . . . ?
C7 N1 Cu1 P1 88.63(14) . . . 2 ?
C1 N1 Cu1 P1 -83.86(16) . . . 2 ?
C7 N1 Cu1 Cu1 -45.6(3) . . . 2 ?
C1 N1 Cu1 Cu1 141.95(17) . . . 2 ?
