#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211977.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_7211977
loop_
_publ_author_name
'Pachfule, Pradip'
'Dey, Chandan'
'Panda, Tamas'
'Banerjee, Rahul'
_publ_section_title
;
 Synthesis and structural comparisons of five new fluorinated metal
 organic frameworks (F-MOFs)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1600
_journal_paper_doi               10.1039/b917483d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '2(C29 H16 Cu F6 N2 O4), C2 N O2, 2(C)'
_chemical_formula_sum            'C62 H32 Cu2 F12 N5 O10'
_chemical_formula_weight         1362.03
_chemical_name_common            'F-MOF 5'
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   16.389(7)
_cell_length_b                   13.157(6)
_cell_length_c                   26.553(12)
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      2.49
_cell_volume                     5726(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60708
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                3032
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917483d.txt
_cod_data_source_block           F-MOF5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_original_formula_sum        'C62 H32 Cu2 F12 N5 O10 '
_cod_database_code               7211977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
C1 C 0.1688(3) 0.8553(4) 0.0443(2) 0.0636(14) Uani 1 1 d .
H1 H 0.1976 0.8345 0.0726 0.076 Uiso 1 1 calc R
C2 C 0.1358(4) 0.7814(4) 0.0122(2) 0.0719(16) Uani 1 1 d .
H2 H 0.1428 0.7127 0.0192 0.086 Uiso 1 1 calc R
C3 C 0.0932(3) 0.8113(4) -0.0294(2) 0.0712(16) Uani 1 1 d .
H3 H 0.0708 0.7627 -0.0507 0.085 Uiso 1 1 calc R
C4 C 0.0831(3) 0.9137(4) -0.04015(19) 0.0558(13) Uani 1 1 d .
C5 C 0.1177(3) 0.9829(4) -0.00633(16) 0.0449(11) Uani 1 1 d .
C6 C 0.0385(3) 0.9535(5) -0.0826(2) 0.0688(16) Uani 1 1 d .
H6 H 0.0146 0.9088 -0.1054 0.083 Uiso 1 1 calc R
C7 C 0.0310(3) 1.0541(5) -0.0897(2) 0.0691(16) Uani 1 1 d .
H7 H 0.0018 1.0776 -0.1174 0.083 Uiso 1 1 calc R
C8 C 0.0663(3) 1.1255(4) -0.05644(18) 0.0549(13) Uani 1 1 d .
C9 C 0.1089(3) 1.0894(3) -0.01430(16) 0.0421(11) Uani 1 1 d .
C10 C 0.0631(3) 1.2328(5) -0.0616(2) 0.0717(17) Uani 1 1 d .
H10 H 0.0363 1.2615 -0.0890 0.086 Uiso 1 1 calc R
C11 C 0.0989(4) 1.2940(4) -0.0268(2) 0.0726(16) Uani 1 1 d .
H11 H 0.0975 1.3642 -0.0307 0.087 Uiso 1 1 calc R
C12 C 0.1374(3) 1.2513(4) 0.0145(2) 0.0602(14) Uani 1 1 d .
H12 H 0.1598 1.2940 0.0387 0.072 Uiso 1 1 calc R
C13 C 0.3551(3) 1.0050(3) 0.07794(19) 0.0477(12) Uani 1 1 d .
C14 C 0.4363(3) 0.9770(3) 0.10149(17) 0.0432(11) Uani 1 1 d .
C15 C 0.4471(3) 0.9754(4) 0.15359(18) 0.0541(13) Uani 1 1 d .
H15 H 0.4028 0.9858 0.1749 0.065 Uiso 1 1 calc R
C16 C 0.5230(3) 0.9587(4) 0.17334(17) 0.0545(13) Uani 1 1 d .
H16 H 0.5293 0.9591 0.2081 0.065 Uiso 1 1 calc R
C17 C 0.5909(3) 0.9412(3) 0.14321(16) 0.0410(11) Uani 1 1 d .
C18 C 0.5789(3) 0.9414(3) 0.09129(16) 0.0455(11) Uani 1 1 d .
H18 H 0.6227 0.9300 0.0698 0.055 Uiso 1 1 calc R
C19 C 0.5025(3) 0.9583(3) 0.07168(17) 0.0462(11) Uani 1 1 d .
H19 H 0.4957 0.9570 0.0369 0.055 Uiso 1 1 calc R
C20 C 0.6755(3) 0.9303(3) 0.16799(16) 0.0425(11) Uani 1 1 d .
C21 C 0.6728(3) 0.8687(3) 0.21721(16) 0.0420(11) Uani 1 1 d .
C22 C 0.7203(3) 0.8908(4) 0.25885(18) 0.0547(13) Uani 1 1 d .
H22 H 0.7532 0.9485 0.2585 0.066 Uiso 1 1 calc R
C23 C 0.7200(3) 0.8294(4) 0.30091(18) 0.0600(14) Uani 1 1 d .
H23 H 0.7527 0.8464 0.3283 0.072 Uiso 1 1 calc R
C24 C 0.6721(3) 0.7434(4) 0.30313(16) 0.0482(12) Uani 1 1 d .
C25 C 0.6241(3) 0.7211(4) 0.26204(18) 0.0592(14) Uani 1 1 d .
H25 H 0.5908 0.6638 0.2628 0.071 Uiso 1 1 calc R
C26 C 0.6245(3) 0.7820(4) 0.21994(18) 0.0556(13) Uani 1 1 d .
H26 H 0.5917 0.7648 0.1927 0.067 Uiso 1 1 calc R
C27 C 0.7065(4) 1.0399(5) 0.1766(2) 0.0701(16) Uani 1 1 d .
C28 C 0.7354(3) 0.8736(5) 0.1333(2) 0.0687(16) Uani 1 1 d .
C29 C 0.1716(3) 1.1729(4) 0.15184(19) 0.0573(13) Uani 1 1 d .
Cu1 Cu 0.20434(3) 1.07325(4) 0.07364(2) 0.0476(2) Uani 1 1 d .
F1 F 0.6678(2) 1.0847(2) 0.21382(15) 0.0914(11) Uani 1 1 d .
F2 F 0.7865(2) 1.0429(3) 0.18639(13) 0.0970(12) Uani 1 1 d .
F3 F 0.6954(2) 1.0969(3) 0.13540(14) 0.1061(14) Uani 1 1 d .
F4 F 0.75757(19) 0.9290(3) 0.09300(12) 0.1000(13) Uani 1 1 d .
F5 F 0.80413(17) 0.8481(3) 0.15725(12) 0.0914(11) Uani 1 1 d .
F6 F 0.7038(2) 0.7867(3) 0.11621(11) 0.0825(10) Uani 1 1 d .
N1 N 0.1601(2) 0.9543(3) 0.03539(14) 0.0464(9) Uani 1 1 d .
N2 N 0.1433(2) 1.1511(3) 0.02051(14) 0.0469(9) Uani 1 1 d .
O1 O 0.29320(19) 1.0012(3) 0.10718(12) 0.0587(9) Uani 1 1 d .
O2 O 0.3521(2) 1.0302(3) 0.03339(13) 0.0654(10) Uani 1 1 d .
O3 O 0.2208(2) 1.1945(2) 0.11588(12) 0.0583(9) Uani 1 1 d .
O4 O 0.1271(2) 1.0976(3) 0.15084(14) 0.0758(11) Uani 1 1 d .
N3 N 0.5000 0.301(2) 0.2500 0.290(10) Uiso 1 2 d S
O5 O 0.5675(7) 0.2587(9) 0.3252(4) 0.279(5) Uiso 1 1 d .
C33 C 0.5285(13) 0.2425(16) 0.2850(9) 0.329(11) Uiso 1 1 d .
C31 C 0.5360(9) 0.4386(11) 0.2457(7) 0.256(7) Uiso 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'
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'
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
N1 C1 C2 122.0(5) . .
C3 C2 C1 119.3(5) . .
C2 C3 C4 120.5(5) . .
C3 C4 C5 116.8(5) . .
C3 C4 C6 125.0(5) . .
C5 C4 C6 118.1(5) . .
N1 C5 C4 123.4(5) . .
N1 C5 C9 116.4(4) . .
C4 C5 C9 120.2(4) . .
C7 C6 C4 121.0(5) . .
C6 C7 C8 122.0(5) . .
C9 C8 C7 118.6(5) . .
C9 C8 C10 115.6(5) . .
C7 C8 C10 125.9(5) . .
N2 C9 C8 123.3(4) . .
N2 C9 C5 116.5(4) . .
C8 C9 C5 120.1(4) . .
C11 C10 C8 120.6(5) . .
C10 C11 C12 119.6(5) . .
N2 C12 C11 122.0(5) . .
O2 C13 O1 124.2(4) . .
O2 C13 C14 119.9(4) . .
O1 C13 C14 115.9(4) . .
C19 C14 C15 118.1(4) . .
C19 C14 C13 120.2(4) . .
C15 C14 C13 121.6(4) . .
C16 C15 C14 119.9(4) . .
C15 C16 C17 122.3(4) . .
C16 C17 C18 117.1(4) . .
C16 C17 C20 119.3(4) . .
C18 C17 C20 123.4(4) . .
C19 C18 C17 120.3(4) . .
C14 C19 C18 122.3(4) . .
C21 C20 C28 105.7(4) . .
C21 C20 C17 112.7(3) . .
C28 C20 C17 111.3(4) . .
C21 C20 C27 112.0(4) . .
C28 C20 C27 109.3(5) . .
C17 C20 C27 105.9(4) . .
C22 C21 C26 116.8(4) . .
C22 C21 C20 123.5(4) . .
C26 C21 C20 119.5(4) . .
C23 C22 C21 121.5(5) . .
C24 C23 C22 121.2(5) . .
C25 C24 C23 117.9(4) . .
C25 C24 C29 119.5(5) . 6_656
C23 C24 C29 122.7(5) . 6_656
C26 C25 C24 121.1(5) . .
C25 C26 C21 121.6(5) . .
F1 C27 F2 108.3(5) . .
F1 C27 F3 107.3(5) . .
F2 C27 F3 106.0(5) . .
F1 C27 C20 111.7(5) . .
F2 C27 C20 112.3(5) . .
F3 C27 C20 110.9(5) . .
F6 C28 F5 105.9(5) . .
F6 C28 F4 107.4(5) . .
F5 C28 F4 106.7(4) . .
F6 C28 C20 111.8(4) . .
F5 C28 C20 112.0(4) . .
F4 C28 C20 112.7(5) . .
O4 C29 O3 122.3(5) . .
O4 C29 C24 120.9(5) . 6_566
O3 C29 C24 116.7(5) . 6_566
O4 C29 Cu1 71.8(3) . .
O3 C29 Cu1 50.6(2) . .
C24 C29 Cu1 166.2(4) 6_566 .
O1 Cu1 O3 91.79(14) . .
O1 Cu1 N1 97.01(15) . .
O3 Cu1 N1 166.50(15) . .
O1 Cu1 N2 159.85(15) . .
O3 Cu1 N2 93.18(15) . .
N1 Cu1 N2 82.05(16) . .
O1 Cu1 O4 93.89(14) . .
O3 Cu1 O4 58.92(13) . .
N1 Cu1 O4 110.06(14) . .
N2 Cu1 O4 105.39(15) . .
O1 Cu1 C29 92.04(15) . .
O3 Cu1 C29 30.21(15) . .
N1 Cu1 C29 138.59(17) . .
N2 Cu1 C29 101.98(16) . .
O4 Cu1 C29 28.75(14) . .
C1 N1 C5 118.0(4) . .
C1 N1 Cu1 129.5(4) . .
C5 N1 Cu1 112.5(3) . .
C12 N2 C9 118.8(4) . .
C12 N2 Cu1 128.7(3) . .
C9 N2 Cu1 112.4(3) . .
C13 O1 Cu1 107.2(3) . .
C29 O3 Cu1 99.2(3) . .
C29 O4 Cu1 79.4(3) . .
C33 N3 C33 107(3) 3_655 .
C33 N3 C31 129.1(16) 3_655 .
C33 N3 C31 119.5(15) . .
C33 N3 C31 119.5(15) 3_655 3_655
C33 N3 C31 129.1(16) . 3_655
C31 N3 C31 36.6(10) . 3_655
O5 C33 N3 134(2) . .
C31 C31 N3 71.7(5) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.332(6) .
C1 C2 1.401(7) .
C2 C3 1.364(7) .
C3 C4 1.388(7) .
C4 C5 1.399(6) .
C4 C6 1.441(7) .
C5 N1 1.361(5) .
C5 C9 1.424(6) .
C6 C7 1.343(7) .
C7 C8 1.413(7) .
C8 C9 1.402(6) .
C8 C10 1.420(7) .
C9 N2 1.353(5) .
C10 C11 1.358(8) .
C11 C12 1.384(7) .
C12 N2 1.332(6) .
C13 O2 1.229(5) .
C13 O1 1.279(5) .
C13 C14 1.515(6) .
C14 C19 1.366(6) .
C14 C15 1.395(6) .
C15 C16 1.367(6) .
C16 C17 1.391(6) .
C17 C18 1.393(6) .
C17 C20 1.540(6) .
C18 C19 1.373(6) .
C20 C21 1.539(6) .
C20 C28 1.540(7) .
C20 C27 1.546(7) .
C21 C22 1.383(6) .
C21 C26 1.390(6) .
C22 C23 1.379(6) .
C23 C24 1.378(6) .
C24 C25 1.378(6) .
C24 C29 1.514(6) 6_656
C25 C26 1.376(6) .
C27 F1 1.314(7) .
C27 F2 1.336(6) .
C27 F3 1.339(6) .
C28 F6 1.334(7) .
C28 F5 1.337(5) .
C28 F4 1.345(6) .
C29 O4 1.230(6) .
C29 O3 1.281(6) .
C29 C24 1.513(6) 6_566
C29 Cu1 2.514(5) .
Cu1 O1 1.952(3) .
Cu1 O3 1.968(3) .
Cu1 N1 2.001(4) .
Cu1 N2 2.010(4) .
Cu1 O4 2.430(4) .
N3 C33 1.29(2) 3_655
N3 C33 1.29(2) .
N3 C31 1.91(2) .
N3 C31 1.91(2) 3_655
O5 C33 1.26(2) .
C31 C31 1.20(3) 3_655
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_4
N1 C1 C2 C3 -0.2(8) . .
C1 C2 C3 C4 0.5(8) . .
C2 C3 C4 C5 -0.6(8) . .
C2 C3 C4 C6 -179.2(5) . .
C3 C4 C5 N1 0.4(7) . .
C6 C4 C5 N1 179.1(4) . .
C3 C4 C5 C9 -179.0(4) . .
C6 C4 C5 C9 -0.3(7) . .
C3 C4 C6 C7 179.2(5) . .
C5 C4 C6 C7 0.6(8) . .
C4 C6 C7 C8 0.1(8) . .
C6 C7 C8 C9 -1.1(8) . .
C6 C7 C8 C10 178.5(5) . .
C7 C8 C9 N2 -178.4(4) . .
C10 C8 C9 N2 1.9(6) . .
C7 C8 C9 C5 1.4(7) . .
C10 C8 C9 C5 -178.3(4) . .
N1 C5 C9 N2 -0.4(6) . .
C4 C5 C9 N2 179.1(4) . .
N1 C5 C9 C8 179.8(4) . .
C4 C5 C9 C8 -0.7(6) . .
C9 C8 C10 C11 -0.9(7) . .
C7 C8 C10 C11 179.5(5) . .
C8 C10 C11 C12 -1.2(8) . .
C10 C11 C12 N2 2.5(8) . .
O2 C13 C14 C19 -14.1(7) . .
O1 C13 C14 C19 166.5(4) . .
O2 C13 C14 C15 162.0(5) . .
O1 C13 C14 C15 -17.5(6) . .
C19 C14 C15 C16 2.0(7) . .
C13 C14 C15 C16 -174.1(4) . .
C14 C15 C16 C17 -1.1(8) . .
C15 C16 C17 C18 0.1(7) . .
C15 C16 C17 C20 175.8(4) . .
C16 C17 C18 C19 0.0(6) . .
C20 C17 C18 C19 -175.5(4) . .
C15 C14 C19 C18 -2.0(7) . .
C13 C14 C19 C18 174.2(4) . .
C17 C18 C19 C14 1.0(7) . .
C16 C17 C20 C21 40.3(6) . .
C18 C17 C20 C21 -144.3(4) . .
C16 C17 C20 C28 158.9(4) . .
C18 C17 C20 C28 -25.7(6) . .
C16 C17 C20 C27 -82.5(5) . .
C18 C17 C20 C27 92.9(5) . .
C28 C20 C21 C22 95.2(5) . .
C17 C20 C21 C22 -143.1(4) . .
C27 C20 C21 C22 -23.8(6) . .
C28 C20 C21 C26 -80.6(5) . .
C17 C20 C21 C26 41.2(6) . .
C27 C20 C21 C26 160.4(5) . .
C26 C21 C22 C23 0.4(7) . .
C20 C21 C22 C23 -175.5(4) . .
C21 C22 C23 C24 -0.1(8) . .
C22 C23 C24 C25 -0.4(8) . .
C22 C23 C24 C29 178.6(5) . 6_656
C23 C24 C25 C26 0.7(7) . .
C29 C24 C25 C26 -178.3(5) 6_656 .
C24 C25 C26 C21 -0.4(8) . .
C22 C21 C26 C25 -0.1(7) . .
C20 C21 C26 C25 175.9(4) . .
C21 C20 C27 F1 -49.9(6) . .
C28 C20 C27 F1 -166.7(4) . .
C17 C20 C27 F1 73.3(5) . .
C21 C20 C27 F2 72.1(6) . .
C28 C20 C27 F2 -44.8(6) . .
C17 C20 C27 F2 -164.7(4) . .
C21 C20 C27 F3 -169.5(4) . .
C28 C20 C27 F3 73.6(6) . .
C17 C20 C27 F3 -46.3(6) . .
C21 C20 C28 F6 72.1(5) . .
C17 C20 C28 F6 -50.6(5) . .
C27 C20 C28 F6 -167.1(4) . .
C21 C20 C28 F5 -46.5(6) . .
C17 C20 C28 F5 -169.2(4) . .
C27 C20 C28 F5 74.2(6) . .
C21 C20 C28 F4 -166.8(4) . .
C17 C20 C28 F4 70.5(6) . .
C27 C20 C28 F4 -46.0(6) . .
O4 C29 Cu1 O1 -94.4(3) . .
O3 C29 Cu1 O1 90.0(3) . .
C24 C29 Cu1 O1 64.8(15) 6_566 .
O4 C29 Cu1 O3 175.6(5) . .
C24 C29 Cu1 O3 -25.2(14) 6_566 .
O4 C29 Cu1 N1 8.6(4) . .
O3 C29 Cu1 N1 -167.0(3) . .
C24 C29 Cu1 N1 167.8(14) 6_566 .
O4 C29 Cu1 N2 100.2(3) . .
O3 C29 Cu1 N2 -75.4(3) . .
C24 C29 Cu1 N2 -100.6(15) 6_566 .
O3 C29 Cu1 O4 -175.6(5) . .
C24 C29 Cu1 O4 159.2(17) 6_566 .
C2 C1 N1 C5 0.0(7) . .
C2 C1 N1 Cu1 -177.6(4) . .
C4 C5 N1 C1 -0.1(6) . .
C9 C5 N1 C1 179.3(4) . .
C4 C5 N1 Cu1 177.9(3) . .
C9 C5 N1 Cu1 -2.7(5) . .
O1 Cu1 N1 C1 21.4(4) . .
O3 Cu1 N1 C1 -108.9(7) . .
N2 Cu1 N1 C1 -178.9(4) . .
O4 Cu1 N1 C1 -75.4(4) . .
C29 Cu1 N1 C1 -79.8(5) . .
O1 Cu1 N1 C5 -156.3(3) . .
O3 Cu1 N1 C5 73.4(7) . .
N2 Cu1 N1 C5 3.4(3) . .
O4 Cu1 N1 C5 106.9(3) . .
C29 Cu1 N1 C5 102.5(3) . .
C11 C12 N2 C9 -1.5(7) . .
C11 C12 N2 Cu1 174.0(4) . .
C8 C9 N2 C12 -0.8(6) . .
C5 C9 N2 C12 179.4(4) . .
C8 C9 N2 Cu1 -177.0(3) . .
C5 C9 N2 Cu1 3.2(5) . .
O1 Cu1 N2 C12 -90.6(6) . .
O3 Cu1 N2 C12 13.4(4) . .
N1 Cu1 N2 C12 -179.3(4) . .
O4 Cu1 N2 C12 72.0(4) . .
C29 Cu1 N2 C12 42.6(4) . .
O1 Cu1 N2 C9 85.1(5) . .
O3 Cu1 N2 C9 -170.9(3) . .
N1 Cu1 N2 C9 -3.6(3) . .
O4 Cu1 N2 C9 -112.3(3) . .
C29 Cu1 N2 C9 -141.7(3) . .
O2 C13 O1 Cu1 -14.0(6) . .
C14 C13 O1 Cu1 165.5(3) . .
O3 Cu1 O1 C13 -101.8(3) . .
N1 Cu1 O1 C13 88.4(3) . .
N2 Cu1 O1 C13 2.4(6) . .
O4 Cu1 O1 C13 -160.8(3) . .
C29 Cu1 O1 C13 -132.1(3) . .
O4 C29 O3 Cu1 -4.9(6) . .
C24 C29 O3 Cu1 173.5(3) 6_566 .
O1 Cu1 O3 C29 -91.0(3) . .
N1 Cu1 O3 C29 39.8(8) . .
N2 Cu1 O3 C29 108.5(3) . .
O4 Cu1 O3 C29 2.5(3) . .
O3 C29 O4 Cu1 4.0(5) . .
C24 C29 O4 Cu1 -174.3(5) 6_566 .
O1 Cu1 O4 C29 87.2(3) . .
O3 Cu1 O4 C29 -2.6(3) . .
N1 Cu1 O4 C29 -173.9(3) . .
N2 Cu1 O4 C29 -86.9(3) . .
C33 N3 C33 O5 174(3) 3_655 .
C31 N3 C33 O5 14(3) . .
C31 N3 C33 O5 -29(3) 3_655 .
C33 N3 C31 C31 88(2) 3_655 3_655
C33 N3 C31 C31 -117(2) . 3_655
