#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504218.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_4504218
loop_
_publ_author_name
'Wang, Zhenqiang'
'Kravtsov, Victor Ch.'
'Walsh, Rosa B.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Guest-Dependent Cavities in Two-Dimensional Metal−Organic
 Frameworks Sustained by Tetrafluoro-1,3-benzenedicarboxylate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1154
_journal_paper_doi               10.1021/cg070055d
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C37 H16 Cl Cu2 F8 N2 O8'
_chemical_formula_weight         931.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.5790(10)
_cell_angle_beta                 67.1740(10)
_cell_angle_gamma                79.6010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2399(9)
_cell_length_b                   12.9837(11)
_cell_length_c                   13.4073(11)
_cell_measurement_reflns_used    7179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.22
_cell_volume                     1769.5(3)
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15388
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                6338
_reflns_number_total             7977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070055dsi20070312_092149.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504218
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.37487(3) 0.04276(3) 1.00958(3) 0.01759(10) Uani 1 1 d .
Cu2 Cu 0.62335(3) 0.52463(3) 0.46323(3) 0.01868(10) Uani 1 1 d .
F1 F 0.49099(16) 0.23574(13) 0.73967(13) 0.0257(4) Uani 1 1 d .
F5 F 0.47532(18) 0.26003(14) 1.24477(14) 0.0307(4) Uani 1 1 d .
O5 O 0.66838(19) 0.37818(15) 0.49845(16) 0.0242(5) Uani 1 1 d .
O1 O 0.42065(19) 0.17610(15) 1.03861(16) 0.0225(4) Uani 1 1 d .
F4 F 0.81053(18) 0.17770(14) 0.38303(14) 0.0342(4) Uani 1 1 d .
F6 F 0.6454(2) 0.56628(14) 1.12617(15) 0.0362(5) Uani 1 1 d .
F2 F 0.80327(19) -0.08231(14) 0.62544(15) 0.0370(5) Uani 1 1 d .
F8 F 0.6339(2) 0.32242(14) 0.87667(15) 0.0364(5) Uani 1 1 d .
O8 O 0.5325(2) 0.66432(15) 0.44465(17) 0.0248(5) Uani 1 1 d .
O4 O 0.4628(2) 0.06022(18) 0.85393(16) 0.0306(5) Uani 1 1 d .
O7 O 0.6306(2) 0.47655(16) 0.32113(16) 0.0252(5) Uani 1 1 d .
F7 F 0.6914(2) 0.50613(15) 0.92165(16) 0.0436(5) Uani 1 1 d .
O3 O 0.3327(2) 0.00860(17) 1.16136(17) 0.0280(5) Uani 1 1 d .
F3 F 0.91235(19) -0.01228(15) 0.42783(15) 0.0401(5) Uani 1 1 d .
O6 O 0.5698(2) 0.56584(17) 0.61930(17) 0.0285(5) Uani 1 1 d .
C10 C 0.5304(3) 0.1803(2) 1.0385(2) 0.0207(6) Uani 1 1 d .
O2 O 0.3751(2) -0.10629(16) 0.9767(2) 0.0372(6) Uani 1 1 d .
C17 C 0.5857(3) 0.0387(2) 0.8033(2) 0.0207(6) Uani 1 1 d .
C12 C 0.5599(3) 0.4143(2) 1.1937(2) 0.0233(6) Uani 1 1 d .
N1 N 0.1675(2) 0.09703(19) 1.0421(2) 0.0238(5) Uani 1 1 d .
C11 C 0.5294(3) 0.3223(2) 1.1660(2) 0.0224(6) Uani 1 1 d .
C18 C 0.6416(3) 0.0742(2) 0.6906(2) 0.0211(6) Uani 1 1 d .
C19 C 0.5927(3) 0.1720(2) 0.6618(2) 0.0213(6) Uani 1 1 d .
N2 N 0.8192(2) 0.5600(2) 0.4171(2) 0.0266(6) Uani 1 1 d .
C24 C 0.5885(3) 0.3177(2) 0.5359(2) 0.0211(6) Uani 1 1 d .
C21 C 0.7549(3) 0.1465(2) 0.4833(2) 0.0255(7) Uani 1 1 d .
C15 C 0.6073(3) 0.3515(2) 0.9806(3) 0.0268(7) Uani 1 1 d .
C23 C 0.7509(3) 0.0144(2) 0.6075(2) 0.0260(7) Uani 1 1 d .
C16 C 0.5538(3) 0.2876(2) 1.0615(2) 0.0216(6) Uani 1 1 d .
C5 C 0.1165(3) 0.1685(2) 0.9861(2) 0.0270(7) Uani 1 1 d .
C28 C 1.0579(3) 0.5126(2) 0.3541(2) 0.0231(6) Uani 1 1 d .
C20 C 0.6453(3) 0.2103(2) 0.5613(2) 0.0206(6) Uani 1 1 d .
C34 C 0.5379(3) 0.4443(2) 0.3087(2) 0.0227(6) Uani 1 1 d .
C22 C 0.8072(3) 0.0488(2) 0.5061(2) 0.0284(7) Uani 1 1 d .
C29 C 0.9340(3) 0.4913(2) 0.3606(2) 0.0237(6) Uani 1 1 d .
C30 C 0.9307(3) 0.3981(2) 0.3101(2) 0.0248(6) Uani 1 1 d .
H30 H 0.8494 0.3842 0.3128 0.030 Uiso 1 1 calc R
C13 C 0.6154(3) 0.4748(2) 1.1080(3) 0.0265(7) Uani 1 1 d .
C27 C 1.0596(3) 0.6078(3) 0.4026(3) 0.0321(8) Uani 1 1 d .
H27 H 1.1404 0.6237 0.3989 0.039 Uiso 1 1 calc R
C2 C -0.0498(3) 0.0594(3) 1.1403(3) 0.0364(8) Uani 1 1 d .
H2 H -0.1042 0.0227 1.1958 0.044 Uiso 1 1 calc R
C6 C 0.1987(3) 0.2278(3) 0.9109(3) 0.0302(7) Uani 1 1 d .
H6 H 0.2882 0.2201 0.9013 0.036 Uiso 1 1 calc R
C31 C 1.0444(3) 0.3279(3) 0.2573(3) 0.0371(8) Uani 1 1 d .
H31 H 1.0415 0.2654 0.2226 0.044 Uiso 1 1 calc R
C1 C 0.0863(3) 0.0460(3) 1.1159(3) 0.0289(7) Uani 1 1 d .
H1 H 0.1220 -0.0027 1.1550 0.035 Uiso 1 1 calc R
C33 C 1.1713(3) 0.4348(3) 0.3002(3) 0.0379(8) Uani 1 1 d .
H33 H 1.2538 0.4457 0.2974 0.045 Uiso 1 1 calc R
C26 C 0.9442(3) 0.6771(3) 0.4551(3) 0.0337(8) Uani 1 1 d .
H26 H 0.9432 0.7425 0.4869 0.040 Uiso 1 1 calc R
C14 C 0.6379(3) 0.4448(2) 1.0024(3) 0.0296(7) Uani 1 1 d .
C3 C -0.1010(3) 0.1265(3) 1.0822(3) 0.0408(9) Uani 1 1 d .
H3 H -0.1915 0.1353 1.0949 0.049 Uiso 1 1 calc R
C25 C 0.8272(3) 0.6487(2) 0.4608(3) 0.0330(8) Uani 1 1 d .
H25 H 0.7473 0.6967 0.4990 0.040 Uiso 1 1 calc R
C4 C -0.0191(3) 0.1824(3) 1.0035(3) 0.0385(8) Uani 1 1 d .
C32 C 1.1659(3) 0.3455(3) 0.2527(3) 0.0470(10) Uani 1 1 d .
H32 H 1.2438 0.2949 0.2163 0.056 Uiso 1 1 calc R
C9 C -0.0630(4) 0.2519(4) 0.9364(4) 0.0635(13) Uani 1 1 d .
H9 H -0.1513 0.2596 0.9427 0.076 Uiso 1 1 calc R
C7 C 0.1505(4) 0.2961(3) 0.8516(3) 0.0417(9) Uani 1 1 d .
H7 H 0.2062 0.3364 0.8017 0.050 Uiso 1 1 calc R
C8 C 0.0185(4) 0.3069(4) 0.8641(4) 0.0631(13) Uani 1 1 d .
H8 H -0.0137 0.3534 0.8212 0.076 Uiso 1 1 calc R
Cl1B Cl 0.3228(3) 0.1066(2) 0.62497(19) 0.0367(6) Uani 0.50 1 d P
Cl2B Cl 0.5233(3) 0.1219(2) 0.3750(2) 0.0465(7) Uani 0.50 1 d P
C3B C 0.4663(4) 0.0512(2) 0.5004(3) 0.0358(8) Uani 1 1 d .
C5B C 0.6014(6) 0.0565(5) 0.3233(5) 0.0232(12) Uani 0.50 1 d P
C1B C 0.3346(6) 0.0461(5) 0.6773(5) 0.0272(14) Uani 0.50 1 d P
C2BA C 0.3740(9) 0.1012(8) 0.5825(8) 0.029(2) Uani 0.50 1 d P
C3BA C 0.4937(9) 0.1038(7) 0.4179(7) 0.0247(18) Uani 0.50 1 d P
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'
Cl Cl 0.1484 0.1585 '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
O4 Cu1 O3 165.30(8) . .
O4 Cu1 O1 88.15(9) . .
O3 Cu1 O1 90.74(9) . .
O4 Cu1 O2 90.06(10) . .
O3 Cu1 O2 87.34(10) . .
O1 Cu1 O2 165.41(8) . .
O4 Cu1 N1 103.23(9) . .
O3 Cu1 N1 91.40(9) . .
O1 Cu1 N1 99.78(8) . .
O2 Cu1 N1 94.73(9) . .
O4 Cu1 Cu1 83.38(6) . 2_657
O3 Cu1 Cu1 81.93(6) . 2_657
O1 Cu1 Cu1 83.98(6) . 2_657
O2 Cu1 Cu1 81.43(6) . 2_657
N1 Cu1 Cu1 172.42(7) . 2_657
O7 Cu2 O8 88.18(8) . .
O7 Cu2 O5 91.33(9) . .
O8 Cu2 O5 165.50(8) . .
O7 Cu2 O6 165.38(9) . .
O8 Cu2 O6 89.65(9) . .
O5 Cu2 O6 87.16(9) . .
O7 Cu2 N2 101.00(9) . .
O8 Cu2 N2 98.03(9) . .
O5 Cu2 N2 96.29(9) . .
O6 Cu2 N2 93.62(9) . .
O7 Cu2 Cu2 82.78(6) . 2_666
O8 Cu2 Cu2 84.44(6) . 2_666
O5 Cu2 Cu2 81.12(6) . 2_666
O6 Cu2 Cu2 82.62(6) . 2_666
N2 Cu2 Cu2 175.51(7) . 2_666
C24 O5 Cu2 125.33(19) . .
C10 O1 Cu1 122.11(18) . .
C24 O8 Cu2 121.20(19) 2_666 .
C17 O4 Cu1 123.08(18) . .
C34 O7 Cu2 123.6(2) . .
C17 O3 Cu1 124.7(2) 2_657 .
C34 O6 Cu2 123.38(19) 2_666 .
O1 C10 O2 127.9(3) . 2_657
O1 C10 C16 117.1(2) . .
O2 C10 C16 115.0(2) 2_657 .
C10 O2 Cu1 124.53(19) 2_657 .
O3 C17 O4 126.2(3) 2_657 .
O3 C17 C18 116.2(3) 2_657 .
O4 C17 C18 117.5(2) . .
C13 C12 C11 115.7(3) . .
C13 C12 C34 122.4(3) . 1_556
C11 C12 C34 121.9(3) . 1_556
C1 N1 C5 118.3(3) . .
C1 N1 Cu1 114.7(2) . .
C5 N1 Cu1 126.6(2) . .
F5 C11 C16 116.4(3) . .
F5 C11 C12 118.9(3) . .
C16 C11 C12 124.7(3) . .
C19 C18 C23 114.9(3) . .
C19 C18 C17 122.6(3) . .
C23 C18 C17 122.4(3) . .
F1 C19 C20 117.3(2) . .
F1 C19 C18 117.9(3) . .
C20 C19 C18 124.7(3) . .
C25 N2 C29 117.7(3) . .
C25 N2 Cu2 116.8(2) . .
C29 N2 Cu2 124.7(2) . .
O5 C24 O8 127.8(3) . 2_666
O5 C24 C20 115.7(3) . .
O8 C24 C20 116.5(3) 2_666 .
F4 C21 C22 118.3(3) . .
F4 C21 C20 120.4(3) . .
C22 C21 C20 121.3(3) . .
F8 C15 C16 120.0(3) . .
F8 C15 C14 118.4(3) . .
C16 C15 C14 121.6(3) . .
F2 C23 C22 117.4(3) . .
F2 C23 C18 119.8(3) . .
C22 C23 C18 122.8(3) . .
C15 C16 C11 116.8(3) . .
C15 C16 C10 122.6(3) . .
C11 C16 C10 120.5(3) . .
N1 C5 C6 119.8(3) . .
N1 C5 C4 120.2(3) . .
C6 C5 C4 120.0(3) . .
C27 C28 C33 123.8(3) . .
C27 C28 C29 118.8(3) . .
C33 C28 C29 117.4(3) . .
C19 C20 C21 116.9(3) . .
C19 C20 C24 122.0(3) . .
C21 C20 C24 121.1(3) . .
O6 C34 O7 127.5(3) 2_666 .
O6 C34 C12 116.5(3) 2_666 1_554
O7 C34 C12 116.0(3) . 1_554
F3 C22 C23 120.8(3) . .
F3 C22 C21 119.8(3) . .
C23 C22 C21 119.4(3) . .
N2 C29 C30 119.7(3) . .
N2 C29 C28 120.6(3) . .
C30 C29 C28 119.7(3) . .
C31 C30 C29 119.7(3) . .
F6 C13 C12 120.4(3) . .
F6 C13 C14 117.9(3) . .
C12 C13 C14 121.6(3) . .
C26 C27 C28 119.5(3) . .
C3 C2 C1 118.2(3) . .
C7 C6 C5 120.4(3) . .
C30 C31 C32 121.7(3) . .
N1 C1 C2 124.3(3) . .
C32 C33 C28 122.0(3) . .
C27 C26 C25 118.0(3) . .
F7 C14 C15 120.7(3) . .
F7 C14 C13 119.7(3) . .
C15 C14 C13 119.6(3) . .
C2 C3 C4 119.5(3) . .
N2 C25 C26 125.2(3) . .
C3 C4 C9 123.5(3) . .
C3 C4 C5 119.4(3) . .
C9 C4 C5 117.1(3) . .
C33 C32 C31 119.6(3) . .
C8 C9 C4 121.4(4) . .
C6 C7 C8 120.2(4) . .
C9 C8 C7 120.7(4) . .
C2BA Cl1B C1B 109.1(12) . .
C2BA Cl1B C3B 16.6(10) . .
C1B Cl1B C3B 98.1(4) . .
C3BA Cl2B C5B 106.5(11) . .
C3BA Cl2B C3B 11.4(10) . .
C5B Cl2B C3B 97.1(4) . .
C2BA C3B C3BA 112.6(6) . .
C2BA C3B C3B 124.6(6) . 2_656
C3BA C3B C3B 122.9(6) . 2_656
C2BA C3B Cl1B 8.2(5) . .
C3BA C3B Cl1B 118.7(5) . .
C3B C3B Cl1B 118.2(4) 2_656 .
C2BA C3B Cl2B 117.2(5) . .
C3BA C3B Cl2B 5.5(5) . .
C3B C3B Cl2B 118.1(4) 2_656 .
Cl1B C3B Cl2B 123.6(2) . .
Cl2B C5B C1B 144.2(6) . 2_656
Cl2B C5B C3BA 24.5(4) . .
C1B C5B C3BA 119.9(6) 2_656 .
Cl1B C1B C5B 142.7(6) . 2_656
Cl1B C1B C2BA 24.8(4) . .
C5B C1B C2BA 120.0(7) 2_656 .
Cl1B C2BA C3B 155.2(15) . .
Cl1B C2BA C1B 46.0(9) . .
C3B C2BA C1B 115.9(7) . .
Cl2B C3BA C3B 163.1(14) . .
Cl2B C3BA C5B 49.0(9) . .
C3B C3BA C5B 116.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.964(2) .
Cu1 O3 1.969(2) .
Cu1 O1 1.9750(19) .
Cu1 O2 1.987(2) .
Cu1 N1 2.178(2) .
Cu1 Cu1 2.7436(7) 2_657
Cu2 O7 1.9763(19) .
Cu2 O8 1.9791(19) .
Cu2 O5 1.980(2) .
Cu2 O6 1.988(2) .
Cu2 N2 2.178(3) .
Cu2 Cu2 2.7531(7) 2_666
F1 C19 1.351(3) .
F5 C11 1.343(3) .
O5 C24 1.255(3) .
O1 C10 1.245(3) .
F4 C21 1.339(3) .
F6 C13 1.340(3) .
F2 C23 1.349(3) .
F8 C15 1.347(3) .
O8 C24 1.258(3) 2_666
O4 C17 1.258(3) .
O7 C34 1.257(3) .
F7 C14 1.351(4) .
O3 C17 1.254(3) 2_657
F3 C22 1.356(3) .
O6 C34 1.251(4) 2_666
C10 O2 1.249(3) 2_657
C10 C16 1.517(4) .
O2 C10 1.249(3) 2_657
C17 O3 1.254(3) 2_657
C17 C18 1.500(4) .
C12 C13 1.391(4) .
C12 C11 1.391(4) .
C12 C34 1.506(4) 1_556
N1 C1 1.326(4) .
N1 C5 1.372(4) .
C11 C16 1.382(4) .
C18 C19 1.403(4) .
C18 C23 1.400(4) .
C19 C20 1.376(4) .
N2 C25 1.328(4) .
N2 C29 1.368(4) .
C24 O8 1.258(3) 2_666
C24 C20 1.519(4) .
C21 C22 1.384(4) .
C21 C20 1.394(4) .
C15 C16 1.374(4) .
C15 C14 1.381(4) .
C23 C22 1.368(4) .
C5 C6 1.410(5) .
C5 C4 1.426(4) .
C28 C27 1.407(4) .
C28 C33 1.414(4) .
C28 C29 1.438(4) .
C34 O6 1.251(4) 2_666
C34 C12 1.506(4) 1_554
C29 C30 1.404(4) .
C30 C31 1.362(4) .
C13 C14 1.383(4) .
C27 C26 1.366(5) .
C2 C3 1.361(5) .
C2 C1 1.411(4) .
C6 C7 1.365(4) .
C31 C32 1.402(5) .
C33 C32 1.349(5) .
C26 C25 1.403(4) .
C3 C4 1.402(5) .
C4 C9 1.428(5) .
C9 C8 1.351(6) .
C7 C8 1.408(5) .
Cl1B C2BA 0.626(9) .
Cl1B C1B 1.074(7) .
Cl1B C3B 1.849(4) .
Cl2B C3BA 0.612(7) .
Cl2B C5B 1.113(7) .
Cl2B C3B 1.853(4) .
C3B C2BA 1.262(10) .
C3B C3BA 1.259(9) .
C3B C3B 1.404(6) 2_656
C5B C1B 1.393(9) 2_656
C5B C3BA 1.415(10) .
C1B C5B 1.393(9) 2_656
C1B C2BA 1.409(11) .
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
O7 Cu2 O5 C24 -82.3(2) . .
O8 Cu2 O5 C24 5.6(5) . .
O6 Cu2 O5 C24 83.1(2) . .
N2 Cu2 O5 C24 176.5(2) . .
Cu2 Cu2 O5 C24 0.2(2) 2_666 .
O4 Cu1 O1 C10 -83.0(2) . .
O3 Cu1 O1 C10 82.3(2) . .
O2 Cu1 O1 C10 0.1(5) . .
N1 Cu1 O1 C10 173.9(2) . .
Cu1 Cu1 O1 C10 0.5(2) 2_657 .
O7 Cu2 O8 C24 79.9(2) . 2_666
O5 Cu2 O8 C24 -8.4(5) . 2_666
O6 Cu2 O8 C24 -85.6(2) . 2_666
N2 Cu2 O8 C24 -179.2(2) . 2_666
Cu2 Cu2 O8 C24 -3.0(2) 2_666 2_666
O3 Cu1 O4 C17 -6.6(5) . .
O1 Cu1 O4 C17 79.2(2) . .
O2 Cu1 O4 C17 -86.3(2) . .
N1 Cu1 O4 C17 178.9(2) . .
Cu1 Cu1 O4 C17 -4.9(2) 2_657 .
O8 Cu2 O7 C34 -84.4(2) . .
O5 Cu2 O7 C34 81.2(2) . .
O6 Cu2 O7 C34 -2.7(5) . .
N2 Cu2 O7 C34 177.8(2) . .
Cu2 Cu2 O7 C34 0.3(2) 2_666 .
O4 Cu1 O3 C17 -2.3(5) . 2_657
O1 Cu1 O3 C17 -87.8(2) . 2_657
O2 Cu1 O3 C17 77.7(2) . 2_657
N1 Cu1 O3 C17 172.4(2) . 2_657
Cu1 Cu1 O3 C17 -4.0(2) 2_657 2_657
O7 Cu2 O6 C34 5.1(5) . 2_666
O8 Cu2 O6 C34 86.5(2) . 2_666
O5 Cu2 O6 C34 -79.3(2) . 2_666
N2 Cu2 O6 C34 -175.4(2) . 2_666
Cu2 Cu2 O6 C34 2.1(2) 2_666 2_666
Cu1 O1 C10 O2 -1.4(4) . 2_657
Cu1 O1 C10 C16 179.72(18) . .
O4 Cu1 O2 C10 84.1(3) . 2_657
O3 Cu1 O2 C10 -81.4(3) . 2_657
O1 Cu1 O2 C10 1.2(6) . 2_657
N1 Cu1 O2 C10 -172.6(3) . 2_657
Cu1 Cu1 O2 C10 0.8(3) 2_657 2_657
Cu1 O4 C17 O3 10.0(4) . 2_657
Cu1 O4 C17 C18 -168.76(19) . .
O4 Cu1 N1 C1 145.3(2) . .
O3 Cu1 N1 C1 -33.3(2) . .
O1 Cu1 N1 C1 -124.3(2) . .
O2 Cu1 N1 C1 54.1(2) . .
Cu1 Cu1 N1 C1 -5.0(6) 2_657 .
O4 Cu1 N1 C5 -26.9(2) . .
O3 Cu1 N1 C5 154.5(2) . .
O1 Cu1 N1 C5 63.5(2) . .
O2 Cu1 N1 C5 -118.1(2) . .
Cu1 Cu1 N1 C5 -177.2(4) 2_657 .
C13 C12 C11 F5 -179.9(2) . .
C34 C12 C11 F5 1.9(4) 1_556 .
C13 C12 C11 C16 1.9(4) . .
C34 C12 C11 C16 -176.3(3) 1_556 .
O3 C17 C18 C19 -139.3(3) 2_657 .
O4 C17 C18 C19 39.6(4) . .
O3 C17 C18 C23 37.3(4) 2_657 .
O4 C17 C18 C23 -143.8(3) . .
C23 C18 C19 F1 -177.0(2) . .
C17 C18 C19 F1 -0.1(4) . .
C23 C18 C19 C20 -0.7(4) . .
C17 C18 C19 C20 176.2(3) . .
O7 Cu2 N2 C25 136.3(2) . .
O8 Cu2 N2 C25 46.6(2) . .
O5 Cu2 N2 C25 -131.1(2) . .
O6 Cu2 N2 C25 -43.6(2) . .
Cu2 Cu2 N2 C25 -76.6(9) 2_666 .
O7 Cu2 N2 C29 -54.1(2) . .
O8 Cu2 N2 C29 -143.8(2) . .
O5 Cu2 N2 C29 38.5(2) . .
O6 Cu2 N2 C29 126.1(2) . .
Cu2 Cu2 N2 C29 93.1(9) 2_666 .
Cu2 O5 C24 O8 2.3(4) . 2_666
Cu2 O5 C24 C20 -177.32(17) . .
C19 C18 C23 F2 -178.0(3) . .
C17 C18 C23 F2 5.1(4) . .
C19 C18 C23 C22 0.8(4) . .
C17 C18 C23 C22 -176.1(3) . .
F8 C15 C16 C11 179.8(3) . .
C14 C15 C16 C11 1.4(4) . .
F8 C15 C16 C10 4.0(4) . .
C14 C15 C16 C10 -174.4(3) . .
F5 C11 C16 C15 179.1(2) . .
C12 C11 C16 C15 -2.7(4) . .
F5 C11 C16 C10 -5.0(4) . .
C12 C11 C16 C10 173.3(3) . .
O1 C10 C16 C15 -91.8(4) . .
O2 C10 C16 C15 89.1(4) 2_657 .
O1 C10 C16 C11 92.5(3) . .
O2 C10 C16 C11 -86.6(4) 2_657 .
C1 N1 C5 C6 176.9(3) . .
Cu1 N1 C5 C6 -11.1(4) . .
C1 N1 C5 C4 -3.4(4) . .
Cu1 N1 C5 C4 168.5(2) . .
F1 C19 C20 C21 176.4(3) . .
C18 C19 C20 C21 0.1(4) . .
F1 C19 C20 C24 -2.9(4) . .
C18 C19 C20 C24 -179.2(3) . .
F4 C21 C20 C19 179.0(3) . .
C22 C21 C20 C19 0.5(4) . .
F4 C21 C20 C24 -1.7(4) . .
C22 C21 C20 C24 179.8(3) . .
O5 C24 C20 C19 125.9(3) . .
O8 C24 C20 C19 -53.8(4) 2_666 .
O5 C24 C20 C21 -53.4(4) . .
O8 C24 C20 C21 127.0(3) 2_666 .
Cu2 O7 C34 O6 -2.1(4) . 2_666
Cu2 O7 C34 C12 178.04(17) . 1_554
F2 C23 C22 F3 -0.7(5) . .
C18 C23 C22 F3 -179.4(3) . .
F2 C23 C22 C21 178.6(3) . .
C18 C23 C22 C21 -0.2(5) . .
F4 C21 C22 F3 0.2(5) . .
C20 C21 C22 F3 178.7(3) . .
F4 C21 C22 C23 -179.0(3) . .
C20 C21 C22 C23 -0.5(5) . .
C25 N2 C29 C30 -178.0(3) . .
Cu2 N2 C29 C30 12.4(4) . .
C25 N2 C29 C28 3.2(4) . .
Cu2 N2 C29 C28 -166.4(2) . .
C27 C28 C29 N2 -3.0(4) . .
C33 C28 C29 N2 176.0(3) . .
C27 C28 C29 C30 178.2(3) . .
C33 C28 C29 C30 -2.8(4) . .
N2 C29 C30 C31 -177.5(3) . .
C28 C29 C30 C31 1.3(4) . .
C11 C12 C13 F6 178.3(3) . .
C34 C12 C13 F6 -3.5(4) 1_556 .
C11 C12 C13 C14 0.2(4) . .
C34 C12 C13 C14 178.3(3) 1_556 .
C33 C28 C27 C26 -178.4(3) . .
C29 C28 C27 C26 0.5(4) . .
N1 C5 C6 C7 177.4(3) . .
C4 C5 C6 C7 -2.2(5) . .
C29 C30 C31 C32 0.7(5) . .
C5 N1 C1 C2 0.7(4) . .
Cu1 N1 C1 C2 -172.2(2) . .
C3 C2 C1 N1 2.2(5) . .
C27 C28 C33 C32 -178.5(3) . .
C29 C28 C33 C32 2.6(5) . .
C28 C27 C26 C25 1.6(5) . .
F8 C15 C14 F7 1.0(5) . .
C16 C15 C14 F7 179.5(3) . .
F8 C15 C14 C13 -178.0(3) . .
C16 C15 C14 C13 0.5(5) . .
F6 C13 C14 F7 1.5(4) . .
C12 C13 C14 F7 179.7(3) . .
F6 C13 C14 C15 -179.5(3) . .
C12 C13 C14 C15 -1.3(5) . .
C1 C2 C3 C4 -2.3(5) . .
C29 N2 C25 C26 -1.0(5) . .
Cu2 N2 C25 C26 169.4(3) . .
C27 C26 C25 N2 -1.4(5) . .
C2 C3 C4 C9 178.0(4) . .
C2 C3 C4 C5 -0.3(5) . .
N1 C5 C4 C3 3.3(5) . .
C6 C5 C4 C3 -177.1(3) . .
N1 C5 C4 C9 -175.2(3) . .
C6 C5 C4 C9 4.5(5) . .
C28 C33 C32 C31 -0.7(6) . .
C30 C31 C32 C33 -1.0(6) . .
C3 C4 C9 C8 177.8(5) . .
C5 C4 C9 C8 -3.9(7) . .
C5 C6 C7 C8 -0.8(6) . .
C4 C9 C8 C7 0.9(8) . .
C6 C7 C8 C9 1.5(7) . .
C1B Cl1B C3B C2BA -133(4) . .
C2BA Cl1B C3B C3BA -43(4) . .
C1B Cl1B C3B C3BA -175.5(6) . .
C2BA Cl1B C3B C3B 142(3) . 2_656
C1B Cl1B C3B C3B 9.4(5) . 2_656
C2BA Cl1B C3B Cl2B -40(3) . .
C1B Cl1B C3B Cl2B -172.5(4) . .
C3BA Cl2B C3B C2BA -34(5) . .
C5B Cl2B C3B C2BA 179.6(6) . .
C5B Cl2B C3B C3BA -146(5) . .
C3BA Cl2B C3B C3B 150(5) . 2_656
C5B Cl2B C3B C3B 3.6(5) . 2_656
C3BA Cl2B C3B Cl1B -28(5) . .
C5B Cl2B C3B Cl1B -174.5(4) . .
C3BA Cl2B C5B C1B -9.6(17) . 2_656
C3B Cl2B C5B C1B -3.0(10) . 2_656
C3B Cl2B C5B C3BA 6.6(11) . .
C2BA Cl1B C1B C5B -29.0(17) . 2_656
C3B Cl1B C1B C5B -16.1(10) . 2_656
C3B Cl1B C1B C2BA 12.8(11) . .
C1B Cl1B C2BA C3B 50(4) . .
C3B Cl1B C2BA C1B -50(4) . .
C3BA C3B C2BA Cl1B 140(3) . .
C3B C3B C2BA Cl1B -41(4) 2_656 .
Cl2B C3B C2BA Cl1B 143(3) . .
C3BA C3B C2BA C1B 177.9(7) . .
C3B C3B C2BA C1B -3.0(11) 2_656 .
Cl1B C3B C2BA C1B 38(3) . .
Cl2B C3B C2BA C1B -178.7(5) . .
C5B C1B C2BA Cl1B 160.2(12) 2_656 .
Cl1B C1B C2BA C3B -159.0(18) . .
C5B C1B C2BA C3B 1.2(11) 2_656 .
C5B Cl2B C3BA C3B 35(5) . .
C3B Cl2B C3BA C5B -35(5) . .
C2BA C3B C3BA Cl2B 147(5) . .
C3B C3B C3BA Cl2B -32(5) 2_656 .
Cl1B C3B C3BA Cl2B 153(5) . .
C2BA C3B C3BA C5B 176.3(7) . .
C3B C3B C3BA C5B -2.8(11) 2_656 .
Cl1B C3B C3BA C5B -177.7(5) . .
Cl2B C3B C3BA C5B 29(5) . .
C1B C5B C3BA Cl2B 173.5(11) 2_656 .
Cl2B C5B C3BA C3B -169.1(18) . .
C1B C5B C3BA C3B 4.4(11) 2_656 .
