#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211975.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_7211975
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         'C75 H48 Cu2 F18 N4 O12, C17 H10 F6 O4, 2(O)'
_chemical_formula_sum            'C92 H58 Cu2 F24 N4 O18'
_chemical_formula_weight         2090.52
_chemical_name_common            'F-MOF 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c 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                   51.500(14)
_cell_length_b                   11.992(3)
_cell_length_c                   14.114(4)
_cell_measurement_reflns_used    8882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.26
_cell_volume                     8717(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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            92999
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0552
_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)+(0.0509P)²+7.9267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                8080
_reflns_number_total             9518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917483d.txt
_cod_data_source_block           F-MOF3
_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      Pccn
_cod_original_formula_sum        'C92 H58 Cu2 F24 N4 O18 '
_cod_database_code               7211975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.09994(5) 0.5185(2) 0.08586(19) 0.0166(6) Uani 1 1 d .
C2 C 0.08387(5) 0.4913(2) -0.00069(19) 0.0149(5) Uani 1 1 d .
C3 C 0.06292(5) 0.4182(2) 0.00690(19) 0.0165(5) Uani 1 1 d .
H3 H 0.0586 0.3871 0.0668 0.020 Uiso 1 1 calc R
C4 C 0.04836(5) 0.3905(2) -0.07256(19) 0.0169(6) Uani 1 1 d .
H4 H 0.0340 0.3415 -0.0664 0.020 Uiso 1 1 calc R
C5 C 0.05469(5) 0.4338(2) -0.16125(18) 0.0155(5) Uani 1 1 d .
C6 C 0.07519(5) 0.5100(2) -0.16760(19) 0.0173(6) Uani 1 1 d .
H6 H 0.0794 0.5425 -0.2271 0.021 Uiso 1 1 calc R
C7 C 0.08945(5) 0.5385(2) -0.08821(19) 0.0172(6) Uani 1 1 d .
H7 H 0.1032 0.5909 -0.0936 0.021 Uiso 1 1 calc R
C8 C 0.03920(5) 0.4067(2) -0.25231(18) 0.0155(5) Uani 1 1 d .
C9 C 0.05700(5) 0.3868(2) -0.33881(18) 0.0151(5) Uani 1 1 d .
C10 C 0.08065(5) 0.3312(2) -0.32513(19) 0.0169(6) Uani 1 1 d .
H10 H 0.0861 0.3128 -0.2627 0.020 Uiso 1 1 calc R
C11 C 0.09617(5) 0.3027(2) -0.40093(19) 0.0175(6) Uani 1 1 d .
H11 H 0.1121 0.2650 -0.3904 0.021 Uiso 1 1 calc R
C12 C 0.08854(5) 0.3290(2) -0.49293(19) 0.0174(6) Uani 1 1 d .
C13 C 0.06502(5) 0.3843(2) -0.50727(19) 0.0179(6) Uani 1 1 d .
H13 H 0.0597 0.4023 -0.5699 0.022 Uiso 1 1 calc R
C14 C 0.04934(5) 0.4134(2) -0.43106(19) 0.0176(6) Uani 1 1 d .
H14 H 0.0334 0.4514 -0.4417 0.021 Uiso 1 1 calc R
C15 C 0.02024(6) 0.5057(2) -0.2675(2) 0.0220(6) Uani 1 1 d .
C16 C 0.02284(5) 0.2991(2) -0.24259(19) 0.0188(6) Uani 1 1 d .
C17 C 0.15893(6) 0.3213(3) 0.2194(2) 0.0216(6) Uani 1 1 d .
C18 C 0.18178(5) 0.3028(2) 0.15345(19) 0.0185(6) Uani 1 1 d .
C19 C 0.20047(5) 0.2231(2) 0.17656(19) 0.0172(6) Uani 1 1 d .
H19 H 0.1983 0.1786 0.2317 0.021 Uiso 1 1 calc R
C20 C 0.22220(5) 0.2083(2) 0.11953(19) 0.0155(5) Uani 1 1 d .
H20 H 0.2348 0.1540 0.1363 0.019 Uiso 1 1 calc R
C21 C 0.22568(5) 0.2722(2) 0.03815(18) 0.0159(5) Uani 1 1 d .
C22 C 0.20652(6) 0.3492(3) 0.0138(2) 0.0231(6) Uani 1 1 d .
H22 H 0.2082 0.3915 -0.0428 0.028 Uiso 1 1 calc R
C23 C 0.18495(6) 0.3647(3) 0.0719(2) 0.0245(7) Uani 1 1 d .
H23 H 0.1722 0.4186 0.0550 0.029 Uiso 1 1 calc R
C24 C 0.2500 0.2500 -0.0235(3) 0.0168(8) Uani 1 2 d S
C25 C 0.24304(5) 0.1498(2) -0.08815(19) 0.0173(6) Uani 1 1 d .
C26 C 0.12271(5) 0.5584(2) 0.4579(2) 0.0171(6) Uani 1 1 d .
C27 C 0.09734(5) 0.6015(2) 0.42508(19) 0.0173(6) Uani 1 1 d .
C28 C 0.08065(5) 0.6651(2) 0.4810(2) 0.0192(6) Uani 1 1 d .
H28 H 0.0853 0.6828 0.5444 0.023 Uiso 1 1 calc R
C29 C 0.05719(6) 0.7026(2) 0.4438(2) 0.0209(6) Uani 1 1 d .
C30 C 0.05144(6) 0.6731(3) 0.3507(2) 0.0241(6) Uani 1 1 d .
H30 H 0.0356 0.6966 0.3228 0.029 Uiso 1 1 calc R
C31 C 0.06872(6) 0.6100(3) 0.2989(2) 0.0237(6) Uani 1 1 d .
H31 H 0.0645 0.5907 0.2354 0.028 Uiso 1 1 calc R
C32 C 0.03874(6) 0.7711(3) 0.5012(2) 0.0282(7) Uani 1 1 d .
H32A H 0.0360 0.8433 0.4701 0.042 Uiso 1 1 calc R
H32B H 0.0460 0.7831 0.5646 0.042 Uiso 1 1 calc R
H32C H 0.0221 0.7319 0.5065 0.042 Uiso 1 1 calc R
C33 C 0.13087(6) 0.5653(2) 0.5512(2) 0.0210(6) Uani 1 1 d .
H33 H 0.1200 0.5984 0.5976 0.025 Uiso 1 1 calc R
C34 C 0.15506(6) 0.5236(2) 0.5766(2) 0.0235(6) Uani 1 1 d .
C35 C 0.17054(6) 0.4801(2) 0.5053(2) 0.0240(6) Uani 1 1 d .
H35 H 0.1876 0.4544 0.5191 0.029 Uiso 1 1 calc R
C36 C 0.16102(5) 0.4744(2) 0.4136(2) 0.0212(6) Uani 1 1 d .
H36 H 0.1717 0.4434 0.3657 0.025 Uiso 1 1 calc R
C37 C 0.16337(7) 0.5244(3) 0.6790(2) 0.0329(8) Uani 1 1 d .
H37A H 0.1600 0.4511 0.7071 0.049 Uiso 1 1 calc R
H37B H 0.1535 0.5814 0.7134 0.049 Uiso 1 1 calc R
H37C H 0.1820 0.5413 0.6830 0.049 Uiso 1 1 calc R
C38 C 0.15525(6) 0.8042(2) 0.4067(2) 0.0189(6) Uani 1 1 d .
C39 C 0.18003(5) 0.7833(2) 0.35507(19) 0.0179(6) Uani 1 1 d .
C40 C 0.20262(5) 0.8407(2) 0.37852(19) 0.0195(6) Uani 1 1 d .
H40 H 0.2027 0.8905 0.4308 0.023 Uiso 1 1 calc R
C41 C 0.18026(6) 0.7103(2) 0.2789(2) 0.0219(6) Uani 1 1 d .
H41 H 0.1650 0.6702 0.2630 0.026 Uiso 1 1 calc R
C42 C 0.22496(5) 0.8252(2) 0.32586(19) 0.0195(6) Uani 1 1 d .
H42 H 0.2403 0.8643 0.3427 0.023 Uiso 1 1 calc R
C43 C 0.20260(6) 0.6953(2) 0.2260(2) 0.0201(6) Uani 1 1 d .
H43 H 0.2025 0.6452 0.1738 0.024 Uiso 1 1 calc R
C44 C 0.22524(5) 0.7533(2) 0.24873(18) 0.0170(6) Uani 1 1 d .
C45 C 0.2500 0.7500 0.1873(3) 0.0193(8) Uani 1 2 d S
C46 C 0.25145(6) 0.6457(3) 0.1234(2) 0.0264(7) Uani 1 1 d .
C48 C 0.10422(5) 0.3025(2) 0.4217(2) 0.0184(6) Uani 1 1 d .
Cu1 Cu 0.117670(6) 0.47964(3) 0.26928(2) 0.01697(10) Uani 1 1 d .
F1 F 0.24730(4) 0.55272(15) 0.17339(13) 0.0329(4) Uani 1 1 d .
F2 F 0.23413(4) 0.64721(17) 0.05282(12) 0.0361(5) Uani 1 1 d .
F3 F 0.27485(3) 0.63472(17) 0.08314(13) 0.0354(5) Uani 1 1 d .
F4 F 0.00835(3) 0.53484(15) -0.18697(12) 0.0299(4) Uani 1 1 d .
F5 F 0.00140(3) 0.48467(14) -0.33068(12) 0.0262(4) Uani 1 1 d .
F6 F 0.03305(4) 0.59588(13) -0.29861(12) 0.0272(4) Uani 1 1 d .
F7 F 0.01289(3) 0.26694(13) -0.32606(11) 0.0225(4) Uani 1 1 d .
F8 F 0.00259(3) 0.31022(15) -0.18299(12) 0.0258(4) Uani 1 1 d .
F9 F 0.03735(3) 0.21469(13) -0.21075(12) 0.0227(4) Uani 1 1 d .
F10 F 0.21971(3) 0.16155(13) -0.12797(11) 0.0222(4) Uani 1 1 d .
F11 F 0.24232(3) 0.05470(13) -0.03811(11) 0.0224(4) Uani 1 1 d .
F12 F 0.26004(3) 0.13403(13) -0.15940(11) 0.0223(4) Uani 1 1 d .
N1 N 0.09133(4) 0.5749(2) 0.33501(16) 0.0189(5) Uani 1 1 d .
N2 N 0.13731(4) 0.51087(18) 0.38980(16) 0.0169(5) Uani 1 1 d .
O1 O 0.09547(4) 0.46078(16) 0.15910(13) 0.0180(4) Uani 1 1 d .
O2 O 0.11626(4) 0.59644(17) 0.08287(13) 0.0218(4) Uani 1 1 d .
O3 O 0.14678(4) 0.41221(18) 0.20462(14) 0.0255(5) Uani 1 1 d .
O4 O 0.15446(4) 0.25147(18) 0.28219(15) 0.0265(5) Uani 1 1 d .
O5 O 0.13435(4) 0.77499(16) 0.37492(15) 0.0245(5) Uani 1 1 d .
O6 O 0.15815(4) 0.85837(19) 0.48716(15) 0.0281(5) Uani 1 1 d .
H6A H 0.1435 0.8687 0.5122 0.042 Uiso 1 1 calc R
O8 O 0.10588(6) 0.7770(2) 0.20406(19) 0.0489(7) Uani 1 1 d .
O18 O 0.12658(4) 0.25154(17) 0.43754(14) 0.0252(5) Uani 1 1 d .
O19 O 0.09727(4) 0.32996(17) 0.34218(13) 0.0218(4) 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'
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
O2 C1 O1 123.8(2) . .
O2 C1 C2 120.0(2) . .
O1 C1 C2 116.3(2) . .
C7 C2 C3 119.0(2) . .
C7 C2 C1 121.2(2) . .
C3 C2 C1 119.8(2) . .
C4 C3 C2 120.4(2) . .
C3 C4 C5 120.6(2) . .
C4 C5 C6 118.5(2) . .
C4 C5 C8 123.2(2) . .
C6 C5 C8 118.2(2) . .
C7 C6 C5 120.7(3) . .
C6 C7 C2 120.6(2) . .
C9 C8 C5 112.5(2) . .
C9 C8 C16 105.3(2) . .
C5 C8 C16 112.5(2) . .
C9 C8 C15 112.5(2) . .
C5 C8 C15 106.2(2) . .
C16 C8 C15 107.9(2) . .
C14 C9 C10 118.8(2) . .
C14 C9 C8 122.2(2) . .
C10 C9 C8 118.7(2) . .
C11 C10 C9 121.0(2) . .
C10 C11 C12 120.3(3) . .
C11 C12 C13 119.2(3) . .
C11 C12 C48 123.7(3) . 1_554
C13 C12 C48 117.1(2) . 1_554
C14 C13 C12 120.8(2) . .
C13 C14 C9 120.0(3) . .
F4 C15 F6 107.0(2) . .
F4 C15 F5 106.4(2) . .
F6 C15 F5 106.8(2) . .
F4 C15 C8 111.8(2) . .
F6 C15 C8 110.6(2) . .
F5 C15 C8 113.8(2) . .
F9 C16 F7 106.9(2) . .
F9 C16 F8 107.3(2) . .
F7 C16 F8 106.4(2) . .
F9 C16 C8 110.9(2) . .
F7 C16 C8 111.7(2) . .
F8 C16 C8 113.2(2) . .
O4 C17 O3 127.1(3) . .
O4 C17 C18 118.9(3) . .
O3 C17 C18 113.9(3) . .
C23 C18 C19 118.8(3) . .
C23 C18 C17 121.7(3) . .
C19 C18 C17 119.5(3) . .
C20 C19 C18 120.5(3) . .
C19 C20 C21 120.8(2) . .
C20 C21 C22 118.4(2) . .
C20 C21 C24 118.3(2) . .
C22 C21 C24 123.2(2) . .
C23 C22 C21 120.5(3) . .
C18 C23 C22 120.9(3) . .
C21 C24 C21 111.6(3) . 2
C21 C24 C25 106.05(14) . .
C21 C24 C25 112.63(14) 2 .
C21 C24 C25 112.63(14) . 2
C21 C24 C25 106.04(14) 2 2
C25 C24 C25 107.9(3) . 2
F10 C25 F11 106.7(2) . .
F10 C25 F12 106.6(2) . .
F11 C25 F12 107.0(2) . .
F10 C25 C24 112.0(2) . .
F11 C25 C24 110.8(2) . .
F12 C25 C24 113.4(2) . .
N2 C26 C33 122.3(3) . .
N2 C26 C27 114.7(2) . .
C33 C26 C27 123.0(3) . .
N1 C27 C28 121.5(3) . .
N1 C27 C26 114.5(2) . .
C28 C27 C26 124.0(2) . .
C29 C28 C27 119.9(3) . .
C28 C29 C30 117.3(3) . .
C28 C29 C32 121.6(3) . .
C30 C29 C32 121.0(3) . .
C31 C30 C29 120.2(3) . .
N1 C31 C30 122.1(3) . .
C26 C33 C34 119.7(3) . .
C35 C34 C33 117.6(3) . .
C35 C34 C37 122.4(3) . .
C33 C34 C37 120.0(3) . .
C36 C35 C34 119.5(3) . .
N2 C36 C35 122.8(3) . .
O5 C38 O6 124.0(3) . .
O5 C38 C39 121.9(3) . .
O6 C38 C39 114.0(2) . .
C41 C39 C40 119.3(3) . .
C41 C39 C38 119.5(3) . .
C40 C39 C38 121.1(3) . .
C42 C40 C39 120.1(3) . .
C43 C41 C39 120.5(3) . .
C40 C42 C44 120.9(3) . .
C41 C43 C44 120.4(3) . .
C42 C44 C43 118.8(3) . .
C42 C44 C45 117.7(2) . .
C43 C44 C45 123.3(2) . .
C44 C45 C44 111.6(3) . 2_565
C44 C45 C46 105.52(15) . 2_565
C44 C45 C46 112.90(16) 2_565 2_565
C44 C45 C46 112.90(16) . .
C44 C45 C46 105.52(15) 2_565 .
C46 C45 C46 108.5(3) 2_565 .
F1 C46 F2 107.4(3) . .
F1 C46 F3 106.6(2) . .
F2 C46 F3 106.6(2) . .
F1 C46 C45 111.1(2) . .
F2 C46 C45 113.1(2) . .
F3 C46 C45 111.8(2) . .
O19 C48 O18 122.3(3) . .
O19 C48 C12 121.9(3) . 1_556
O18 C48 C12 115.8(2) . 1_556
O3 Cu1 O1 91.72(8) . .
O3 Cu1 N1 169.60(10) . .
O1 Cu1 N1 92.20(9) . .
O3 Cu1 N2 95.00(9) . .
O1 Cu1 N2 173.15(9) . .
N1 Cu1 N2 80.95(9) . .
O3 Cu1 O19 103.71(8) . .
O1 Cu1 O19 89.90(8) . .
N1 Cu1 O19 85.93(9) . .
N2 Cu1 O19 89.81(8) . .
C31 N1 C27 119.0(2) . .
C31 N1 Cu1 126.3(2) . .
C27 N1 Cu1 114.66(18) . .
C36 N2 C26 117.9(2) . .
C36 N2 Cu1 127.5(2) . .
C26 N2 Cu1 113.65(18) . .
C1 O1 Cu1 118.87(17) . .
C17 O3 Cu1 131.4(2) . .
C48 O19 Cu1 118.84(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.257(3) .
C1 O1 1.266(3) .
C1 C2 1.511(4) .
C2 C7 1.389(4) .
C2 C3 1.395(4) .
C3 C4 1.389(4) .
C4 C5 1.394(4) .
C5 C6 1.399(4) .
C5 C8 1.547(4) .
C6 C7 1.383(4) .
C8 C9 1.545(4) .
C8 C16 1.547(4) .
C8 C15 1.552(4) .
C9 C14 1.398(4) .
C9 C10 1.402(4) .
C10 C11 1.378(4) .
C11 C12 1.393(4) .
C12 C13 1.396(4) .
C12 C48 1.485(4) 1_554
C13 C14 1.390(4) .
C15 F4 1.337(3) .
C15 F6 1.341(3) .
C15 F5 1.342(3) .
C16 F9 1.336(3) .
C16 F7 1.341(3) .
C16 F8 1.346(3) .
C17 O4 1.240(4) .
C17 O3 1.275(4) .
C17 C18 1.517(4) .
C18 C23 1.380(4) .
C18 C19 1.395(4) .
C19 C20 1.390(4) .
C20 C21 1.392(4) .
C21 C22 1.395(4) .
C21 C24 1.548(3) .
C22 C23 1.393(4) .
C24 C21 1.548(3) 2
C24 C25 1.551(3) .
C24 C25 1.551(3) 2
C25 F10 1.334(3) .
C25 F11 1.342(3) .
C25 F12 1.347(3) .
C26 N2 1.347(4) .
C26 C33 1.385(4) .
C26 C27 1.480(4) .
C27 N1 1.347(3) .
C27 C28 1.394(4) .
C28 C29 1.392(4) .
C29 C30 1.392(4) .
C29 C32 1.495(4) .
C30 C31 1.379(4) .
C31 N1 1.339(4) .
C33 C34 1.390(4) .
C34 C35 1.386(4) .
C34 C37 1.507(4) .
C35 C36 1.385(4) .
C36 N2 1.340(4) .
C38 O5 1.217(3) .
C38 O6 1.317(3) .
C38 C39 1.490(4) .
C39 C41 1.386(4) .
C39 C40 1.392(4) .
C40 C42 1.382(4) .
C41 C43 1.384(4) .
C42 C44 1.389(4) .
C43 C44 1.395(4) .
C44 C45 1.542(3) .
C45 C44 1.542(3) 2_565
C45 C46 1.545(4) 2_565
C45 C46 1.545(4) .
C46 F1 1.336(4) .
C46 F2 1.337(3) .
C46 F3 1.339(3) .
C48 O19 1.224(3) .
C48 O18 1.323(4) .
C48 C12 1.485(4) 1_556
Cu1 O3 1.932(2) .
Cu1 O1 1.9434(19) .
Cu1 N1 2.001(2) .
Cu1 N2 2.014(2) .
Cu1 O19 2.321(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_4
O2 C1 C2 C7 10.2(4) . .
O1 C1 C2 C7 -171.2(2) . .
O2 C1 C2 C3 -169.4(2) . .
O1 C1 C2 C3 9.2(4) . .
C7 C2 C3 C4 1.9(4) . .
C1 C2 C3 C4 -178.5(2) . .
C2 C3 C4 C5 1.1(4) . .
C3 C4 C5 C6 -3.1(4) . .
C3 C4 C5 C8 -179.7(2) . .
C4 C5 C6 C7 2.3(4) . .
C8 C5 C6 C7 179.0(2) . .
C5 C6 C7 C2 0.6(4) . .
C3 C2 C7 C6 -2.7(4) . .
C1 C2 C7 C6 177.7(2) . .
C4 C5 C8 C9 -138.7(3) . .
C6 C5 C8 C9 44.8(3) . .
C4 C5 C8 C16 -20.0(4) . .
C6 C5 C8 C16 163.5(2) . .
C4 C5 C8 C15 97.8(3) . .
C6 C5 C8 C15 -78.7(3) . .
C5 C8 C9 C14 -148.7(2) . .
C16 C8 C9 C14 88.5(3) . .
C15 C8 C9 C14 -28.8(3) . .
C5 C8 C9 C10 37.1(3) . .
C16 C8 C9 C10 -85.8(3) . .
C15 C8 C9 C10 157.0(2) . .
C14 C9 C10 C11 -0.2(4) . .
C8 C9 C10 C11 174.3(2) . .
C9 C10 C11 C12 0.0(4) . .
C10 C11 C12 C13 0.0(4) . .
C10 C11 C12 C48 179.3(3) . 1_554
C11 C12 C13 C14 0.2(4) . .
C48 C12 C13 C14 -179.2(2) 1_554 .
C12 C13 C14 C9 -0.3(4) . .
C10 C9 C14 C13 0.3(4) . .
C8 C9 C14 C13 -174.0(2) . .
C9 C8 C15 F4 -168.7(2) . .
C5 C8 C15 F4 -45.2(3) . .
C16 C8 C15 F4 75.5(3) . .
C9 C8 C15 F6 -49.6(3) . .
C5 C8 C15 F6 73.9(3) . .
C16 C8 C15 F6 -165.3(2) . .
C9 C8 C15 F5 70.7(3) . .
C5 C8 C15 F5 -165.8(2) . .
C16 C8 C15 F5 -45.0(3) . .
C9 C8 C16 F9 72.1(3) . .
C5 C8 C16 F9 -50.8(3) . .
C15 C8 C16 F9 -167.6(2) . .
C9 C8 C16 F7 -47.1(3) . .
C5 C8 C16 F7 -170.0(2) . .
C15 C8 C16 F7 73.2(3) . .
C9 C8 C16 F8 -167.2(2) . .
C5 C8 C16 F8 69.9(3) . .
C15 C8 C16 F8 -46.8(3) . .
O4 C17 C18 C23 167.5(3) . .
O3 C17 C18 C23 -14.8(4) . .
O4 C17 C18 C19 -14.0(4) . .
O3 C17 C18 C19 163.7(3) . .
C23 C18 C19 C20 1.5(4) . .
C17 C18 C19 C20 -177.0(2) . .
C18 C19 C20 C21 -0.3(4) . .
C19 C20 C21 C22 -1.7(4) . .
C19 C20 C21 C24 -178.8(2) . .
C20 C21 C22 C23 2.5(4) . .
C24 C21 C22 C23 179.4(3) . .
C19 C18 C23 C22 -0.7(4) . .
C17 C18 C23 C22 177.8(3) . .
C21 C22 C23 C18 -1.3(5) . .
C20 C21 C24 C21 -39.88(18) . 2
C22 C21 C24 C21 143.2(3) . 2
C20 C21 C24 C25 83.1(3) . .
C22 C21 C24 C25 -93.8(3) . .
C20 C21 C24 C25 -159.0(2) . 2
C22 C21 C24 C25 24.0(4) . 2
C21 C24 C25 F10 46.5(3) . .
C21 C24 C25 F10 168.8(2) 2 .
C25 C24 C25 F10 -74.44(18) 2 .
C21 C24 C25 F11 -72.5(2) . .
C21 C24 C25 F11 49.9(3) 2 .
C25 C24 C25 F11 166.6(2) 2 .
C21 C24 C25 F12 167.2(2) . .
C21 C24 C25 F12 -70.4(3) 2 .
C25 C24 C25 F12 46.27(15) 2 .
N2 C26 C27 N1 7.6(4) . .
C33 C26 C27 N1 -171.9(3) . .
N2 C26 C27 C28 -172.1(3) . .
C33 C26 C27 C28 8.4(4) . .
N1 C27 C28 C29 -0.1(4) . .
C26 C27 C28 C29 179.6(3) . .
C27 C28 C29 C30 0.5(4) . .
C27 C28 C29 C32 -179.9(3) . .
C28 C29 C30 C31 -0.5(4) . .
C32 C29 C30 C31 179.9(3) . .
C29 C30 C31 N1 0.0(5) . .
N2 C26 C33 C34 1.0(4) . .
C27 C26 C33 C34 -179.6(3) . .
C26 C33 C34 C35 2.4(4) . .
C26 C33 C34 C37 -176.2(3) . .
C33 C34 C35 C36 -3.3(4) . .
C37 C34 C35 C36 175.3(3) . .
C34 C35 C36 N2 0.9(4) . .
O5 C38 C39 C41 -13.0(4) . .
O6 C38 C39 C41 168.4(2) . .
O5 C38 C39 C40 163.2(3) . .
O6 C38 C39 C40 -15.4(4) . .
C41 C39 C40 C42 0.4(4) . .
C38 C39 C40 C42 -175.9(3) . .
C40 C39 C41 C43 -0.7(4) . .
C38 C39 C41 C43 175.6(3) . .
C39 C40 C42 C44 0.5(4) . .
C39 C41 C43 C44 0.2(4) . .
C40 C42 C44 C43 -1.0(4) . .
C40 C42 C44 C45 173.7(2) . .
C41 C43 C44 C42 0.7(4) . .
C41 C43 C44 C45 -173.7(2) . .
C42 C44 C45 C44 44.47(19) . 2_565
C43 C44 C45 C44 -141.1(3) . 2_565
C42 C44 C45 C46 -78.5(3) . 2_565
C43 C44 C45 C46 95.9(3) . 2_565
C42 C44 C45 C46 163.2(3) . .
C43 C44 C45 C46 -22.5(4) . .
C44 C45 C46 F1 -50.5(3) . .
C44 C45 C46 F1 71.7(3) 2_565 .
C46 C45 C46 F1 -167.1(3) 2_565 .
C44 C45 C46 F2 70.3(3) . .
C44 C45 C46 F2 -167.5(2) 2_565 .
C46 C45 C46 F2 -46.29(19) 2_565 .
C44 C45 C46 F3 -169.4(2) . .
C44 C45 C46 F3 -47.2(3) 2_565 .
C46 C45 C46 F3 74.0(2) 2_565 .
C30 C31 N1 C27 0.4(4) . .
C30 C31 N1 Cu1 178.2(2) . .
C28 C27 N1 C31 -0.4(4) . .
C26 C27 N1 C31 179.9(3) . .
C28 C27 N1 Cu1 -178.4(2) . .
C26 C27 N1 Cu1 1.8(3) . .
O3 Cu1 N1 C31 107.5(5) . .
O1 Cu1 N1 C31 -4.6(3) . .
N2 Cu1 N1 C31 175.2(3) . .
O19 Cu1 N1 C31 -94.3(3) . .
O3 Cu1 N1 C27 -74.6(6) . .
O1 Cu1 N1 C27 173.3(2) . .
N2 Cu1 N1 C27 -6.87(19) . .
O19 Cu1 N1 C27 83.6(2) . .
C35 C36 N2 C26 2.4(4) . .
C35 C36 N2 Cu1 -165.6(2) . .
C33 C26 N2 C36 -3.4(4) . .
C27 C26 N2 C36 177.1(2) . .
C33 C26 N2 Cu1 166.3(2) . .
C27 C26 N2 Cu1 -13.2(3) . .
O3 Cu1 N2 C36 -10.1(2) . .
O1 Cu1 N2 C36 -179(9) . .
N1 Cu1 N2 C36 179.6(3) . .
O19 Cu1 N2 C36 93.7(2) . .
O3 Cu1 N2 C26 -178.56(19) . .
O1 Cu1 N2 C26 12.8(8) . .
N1 Cu1 N2 C26 11.10(19) . .
O19 Cu1 N2 C26 -74.81(19) . .
O2 C1 O1 Cu1 -7.8(3) . .
C2 C1 O1 Cu1 173.68(16) . .
O3 Cu1 O1 C1 -69.1(2) . .
N1 Cu1 O1 C1 101.3(2) . .
N2 Cu1 O1 C1 99.6(7) . .
O19 Cu1 O1 C1 -172.80(19) . .
O4 C17 O3 Cu1 0.2(5) . .
C18 C17 O3 Cu1 -177.24(18) . .
O1 Cu1 O3 C17 -113.6(3) . .
N1 Cu1 O3 C17 134.3(5) . .
N2 Cu1 O3 C17 67.7(3) . .
O19 Cu1 O3 C17 -23.3(3) . .
O18 C48 O19 Cu1 -72.7(3) . .
C12 C48 O19 Cu1 104.5(3) 1_556 .
O3 Cu1 O19 C48 88.6(2) . .
O1 Cu1 O19 C48 -179.6(2) . .
N1 Cu1 O19 C48 -87.4(2) . .
N2 Cu1 O19 C48 -6.5(2) . .
