#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500310.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_4500310
loop_
_publ_author_name
'Pachfule, Pradip'
'Das, Raja'
'Poddar, Pankaj'
'Banerjee, Rahul'
_publ_contact_author
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India


;
_publ_section_title
;
 Solvothermal Synthesis, Structure, and Properties of Metal Organic
 Framework Isomers Derived from a Partially Fluorinated Link
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1215
_journal_paper_doi               10.1021/cg101414x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C23 H15 Cu F6 N O4 '
_chemical_formula_sum            'C23 H15 Cu F6 N O4'
_chemical_formula_weight         546.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   21.561(3)
_cell_length_b                   14.717(2)
_cell_length_c                   17.745(3)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.89
_cell_volume                     5630.7(15)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD Area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30828
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 5
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_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    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0660
_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)+(0.1410P)²+3.2139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                2166
_reflns_number_total             3454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101414x_si_001.cif
_cod_data_source_block           Cu-FMOF-4B
_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 2.4.1 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      Cmca
_cod_database_code               4500310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0811(3) 0.4098(4) 0.4307(3) 0.0400(14) Uani 1 1 d . . .
C2 C 0.1244(7) 0.3499(8) 0.3863(8) 0.061(2) Uani 0.50 1 d PG A 1
C3 C 0.1477(6) 0.2665(7) 0.4097(6) 0.061(2) Uani 0.50 1 d PG A 1
H3 H 0.1376 0.2440 0.4571 0.073 Uiso 0.50 1 calc PR A 1
C4 C 0.1861(6) 0.2167(6) 0.3622(6) 0.061(2) Uani 0.50 1 d PG A 1
H4 H 0.2017 0.1609 0.3778 0.073 Uiso 0.50 1 calc PR A 1
C5 C 0.2011(6) 0.2503(7) 0.2913(6) 0.061(2) Uani 0.50 1 d PGD A 1
C6 C 0.1778(8) 0.3337(8) 0.2679(7) 0.061(2) Uani 0.50 1 d PG A 1
H6 H 0.1878 0.3562 0.2204 0.073 Uiso 0.50 1 calc PR A 1
C7 C 0.1394(9) 0.3835(7) 0.3154(9) 0.061(2) Uani 0.50 1 d PG A 1
H7 H 0.1238 0.4393 0.2997 0.073 Uiso 0.50 1 calc PR A 1
C8 C 0.2500 0.1982(10) 0.2500 0.061(2) Uani 0.50 2 d SPD . 1
C9 C 0.2810(6) 0.1176(8) 0.2749(7) 0.061(2) Uani 0.50 1 d PD . 1
C18 C 0.0000 0.6340(7) 0.2845(6) 0.065(3) Uani 1 2 d S . .
H18 H 0.0000 0.5717 0.2757 0.078 Uiso 1 2 calc SR . .
C19 C 0.0000 0.6911(9) 0.2217(6) 0.074(3) Uani 1 2 d S . .
C20 C 0.0000 0.7853(10) 0.2394(8) 0.088(4) Uani 1 2 d S . .
H20 H 0.0000 0.8281 0.2008 0.106 Uiso 1 2 calc SR . .
C21 C 0.0000 0.8126(9) 0.3115(10) 0.102(5) Uani 1 2 d S . .
H21 H 0.0000 0.8743 0.3230 0.123 Uiso 1 2 calc SR . .
C22 C 0.0000 0.7483(7) 0.3687(7) 0.076(3) Uani 1 2 d S . .
H22 H 0.0000 0.7677 0.4186 0.091 Uiso 1 2 calc SR . .
C23 C 0.0000 0.6552(12) 0.1431(7) 0.145(8) Uani 1 2 d S . .
H23A H 0.0000 0.7050 0.1082 0.218 Uiso 1 2 calc SR . .
H23B H -0.0364 0.6187 0.1353 0.218 Uiso 0.50 1 calc PR . .
H23C H 0.0364 0.6187 0.1353 0.218 Uiso 0.50 1 calc PR . .
C1Z C 0.1286(6) 0.3563(6) 0.3879(7) 0.0428(16) Uani 0.50 1 d PG A 2
C2Z C 0.1580(5) 0.2855(6) 0.4256(5) 0.0428(16) Uani 0.50 1 d PG A 2
H2Z H 0.1490 0.2743 0.4760 0.051 Uiso 0.50 1 calc PR A 2
C3Z C 0.2007(5) 0.2314(5) 0.3878(5) 0.0428(16) Uani 0.50 1 d PG A 2
H3Z H 0.2204 0.1840 0.4130 0.051 Uiso 0.50 1 calc PR A 2
C4Z C 0.2141(5) 0.2481(6) 0.3124(5) 0.0428(16) Uani 0.50 1 d PGD . 2
C5Z C 0.1847(6) 0.3189(7) 0.2748(5) 0.0428(16) Uani 0.50 1 d PG A 2
H5Z H 0.1936 0.3300 0.2244 0.051 Uiso 0.50 1 calc PR A 2
C6Z C 0.1420(7) 0.3730(7) 0.3126(7) 0.0428(16) Uani 0.50 1 d PG A 2
H6Z H 0.1223 0.4203 0.2874 0.051 Uiso 0.50 1 calc PR A 2
C8Z C 0.2608(9) 0.1857(14) 0.2751(12) 0.0428(16) Uani 0.25 1 d PD . 2
C9Z C 0.3115(7) 0.1394(9) 0.3158(9) 0.0428(16) Uani 0.50 1 d PD B 2
Cu1 Cu 0.0000 0.56232(6) 0.44504(5) 0.0293(3) Uani 1 2 d S . .
F1 F 0.2470(6) 0.0516(7) 0.3044(8) 0.106(5) Uani 0.50 1 d PD . 1
F2 F 0.3204(6) 0.0813(8) 0.2262(7) 0.109(5) Uani 0.50 1 d PD . 1
F3 F 0.3131(7) 0.1591(10) 0.3309(8) 0.109(5) Uani 0.50 1 d PD C 1
F1Z F 0.3356(6) 0.1959(8) 0.3643(6) 0.080(3) Uani 0.50 1 d PD B 2
F2Z F 0.2834(6) 0.0726(6) 0.3544(8) 0.109(5) Uani 0.50 1 d PD B 2
F3Z F 0.3535(5) 0.1021(7) 0.2716(7) 0.087(4) Uani 0.50 1 d PD B 2
N1 N 0.0000 0.6607(5) 0.3544(4) 0.0448(17) Uani 1 2 d S A .
O1 O 0.0629(2) 0.4820(3) 0.4017(3) 0.0534(11) Uani 1 1 d . A .
O2 O 0.0636(2) 0.3780(3) 0.4928(2) 0.0543(12) 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'
Cu Cu 0.3201 1.2651 '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'
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'
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
O1 C1 O2 125.9(5) . .
O1 C1 C1Z 117.1(6) . .
O2 C1 C1Z 117.0(7) . .
O1 C1 C2 118.7(7) . .
O2 C1 C2 115.3(7) . .
C1Z C1 C2 5.1(11) . .
C3 C2 C7 120.0 . .
C3 C2 C1 125.8(9) . .
C7 C2 C1 114.2(9) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 124.2(8) . .
C4 C5 C8 115.2(7) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C9 C8 C9 68.1(13) 8_545 .
C9 C8 C5 127.1(10) 8_545 8_545
C9 C8 C5 104.3(12) . 8_545
C9 C8 C5 104.3(7) 8_545 .
C9 C8 C5 127.1(7) . .
C5 C8 C5 118.3(16) 8_545 .
F2 C9 F1 108.4(10) . .
F2 C9 F3 109.4(11) . .
F1 C9 F3 108.9(11) . .
F2 C9 C8 115.6(10) . .
F1 C9 C8 118.1(11) . .
F3 C9 C8 95.2(11) . .
F2 C9 C9 100.1(12) . 8_545
F1 C9 C9 75.9(10) . 8_545
F3 C9 C9 146.1(11) . 8_545
C8 C9 C9 55.9(7) . 8_545
F2 C9 F1 59.4(9) . 8_545
F1 C9 F1 74.3(10) . 8_545
F3 C9 F1 168.5(12) . 8_545
C8 C9 F1 92.8(10) . 8_545
C9 C9 F1 45.1(6) 8_545 8_545
N1 C18 C19 125.4(10) . .
N1 C18 H18 117.3 . .
C19 C18 H18 117.3 . .
C18 C19 C20 114.3(11) . .
C18 C19 C23 122.2(12) . .
C20 C19 C23 123.5(11) . .
C21 C20 C19 120.2(11) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 119.6(13) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
N1 C22 C21 121.8(11) . .
N1 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C2Z C1Z C6Z 120.0 . .
C2Z C1Z C1 117.6(8) . .
C6Z C1Z C1 122.4(8) . .
C3Z C2Z C1Z 120.0 . .
C3Z C2Z H2Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C2Z C3Z C4Z 120.0 . .
C2Z C3Z H3Z 120.0 . .
C4Z C3Z H3Z 120.0 . .
C5Z C4Z C3Z 120.0 . .
C5Z C4Z C8Z 123.2(9) . .
C3Z C4Z C8Z 116.8(9) . .
C5Z C4Z C8Z 95.8(8) . 8_545
C3Z C4Z C8Z 140.1(8) . 8_545
C8Z C4Z C8Z 32.1(14) . 8_545
C4Z C5Z C6Z 120.0 . .
C4Z C5Z H5Z 120.0 . .
C6Z C5Z H5Z 120.0 . .
C5Z C6Z C1Z 120.0 . .
C5Z C6Z H6Z 120.0 . .
C1Z C6Z H6Z 120.0 . .
C8Z C8Z C9Z 140.8(19) 8_545 .
C8Z C8Z C4Z 94.6(19) 8_545 .
C9Z C8Z C4Z 124.0(15) . .
C8Z C8Z C4Z 53.2(15) 8_545 8_545
C9Z C8Z C4Z 114.5(15) . 8_545
C4Z C8Z C4Z 104.8(13) . 8_545
F1Z C9Z F3Z 112.7(12) . .
F1Z C9Z F2Z 108.0(13) . .
F3Z C9Z F2Z 108.0(11) . .
F1Z C9Z C8Z 108.8(15) . .
F3Z C9Z C8Z 114.2(14) . .
F2Z C9Z C8Z 104.6(14) . .
O1 Cu1 O1 87.7(3) 11 .
O1 Cu1 O2 166.78(18) 11 3_566
O1 Cu1 O2 90.4(2) . 3_566
O1 Cu1 O2 90.4(2) 11 9_566
O1 Cu1 O2 166.78(18) . 9_566
O2 Cu1 O2 88.4(3) 3_566 9_566
O1 Cu1 N1 96.43(19) 11 .
O1 Cu1 N1 96.43(19) . .
O2 Cu1 N1 96.79(19) 3_566 .
O2 Cu1 N1 96.79(19) 9_566 .
O1 Cu1 Cu1 82.66(13) 11 9_566
O1 Cu1 Cu1 82.66(13) . 9_566
O2 Cu1 Cu1 84.12(13) 3_566 9_566
O2 Cu1 Cu1 84.12(13) 9_566 9_566
N1 Cu1 Cu1 178.7(2) . 9_566
C9 F1 F2 99.6(10) . 8_545
C9 F1 C9 59.0(11) . 8_545
F2 F1 C9 45.0(6) 8_545 8_545
C9 F2 F1 75.6(9) . 8_545
C18 N1 C22 118.8(9) . .
C18 N1 Cu1 120.4(6) . .
C22 N1 Cu1 120.8(7) . .
C1 O1 Cu1 125.0(4) . .
C1 O2 Cu1 122.4(4) . 9_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(7) .
C1 O2 1.257(7) .
C1 C1Z 1.497(9) .
C1 C2 1.505(9) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 C8 1.495(9) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.432(14) 8_545
C8 C9 1.432(14) .
C8 C5 1.495(13) 8_545
C9 F2 1.325(11) .
C9 F1 1.325(11) .
C9 F3 1.356(13) .
C9 C9 1.60(3) 8_545
C9 F1 1.81(2) 8_545
C18 N1 1.300(12) .
C18 C19 1.396(14) .
C18 H18 0.9300 .
C19 C20 1.421(19) .
C19 C23 1.492(18) .
C20 C21 1.34(2) .
C20 H20 0.9300 .
C21 C22 1.389(17) .
C21 H21 0.9300 .
C22 N1 1.315(12) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C1Z C2Z 1.3900 .
C1Z C6Z 1.3900 .
C2Z C3Z 1.3900 .
C2Z H2Z 0.9300 .
C3Z C4Z 1.3900 .
C3Z H3Z 0.9300 .
C4Z C5Z 1.3900 .
C4Z C8Z 1.515(14) .
C4Z C8Z 1.88(2) 8_545
C5Z C6Z 1.3900 .
C5Z H5Z 0.9300 .
C6Z H6Z 0.9300 .
C8Z C8Z 1.01(4) 8_545
C8Z C9Z 1.478(16) .
C8Z C4Z 1.88(2) 8_545
C9Z F1Z 1.305(14) .
C9Z F3Z 1.317(13) .
C9Z F2Z 1.342(13) .
Cu1 O1 1.956(4) 11
Cu1 O1 1.956(4) .
Cu1 O2 1.967(4) 3_566
Cu1 O2 1.967(4) 9_566
Cu1 N1 2.164(6) .
Cu1 Cu1 2.6777(17) 9_566
F1 F2 1.61(2) 8_545
F1 C9 1.81(2) 8_545
F2 F1 1.61(2) 8_545
O2 Cu1 1.967(4) 9_566
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
O1 C1 C2 C3 -178.4(9) . .
O2 C1 C2 C3 -2.9(15) . .
C1Z C1 C2 C3 108(12) . .
O1 C1 C2 C7 0.0(11) . .
O2 C1 C2 C7 175.4(7) . .
C1Z C1 C2 C7 -74(12) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 178.3(15) . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C8 171.2(11) . .
C4 C5 C6 C7 0.0 . .
C8 C5 C6 C7 -170.3(12) . .
C5 C6 C7 C2 0.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 -178.5(13) . .
C6 C5 C8 C9 -114.4(11) . 8_545
C4 C5 C8 C9 74.9(9) . 8_545
C6 C5 C8 C9 172.4(11) . .
C4 C5 C8 C9 1.7(16) . .
C6 C5 C8 C5 33.1(11) . 8_545
C4 C5 C8 C5 -137.6(18) . 8_545
C9 C8 C9 F2 84.8(13) 8_545 .
C5 C8 C9 F2 -39.8(16) 8_545 .
C5 C8 C9 F2 176.6(12) . .
C9 C8 C9 F1 -46.0(9) 8_545 .
C5 C8 C9 F1 -170.6(14) 8_545 .
C5 C8 C9 F1 45.7(18) . .
C9 C8 C9 F3 -160.7(12) 8_545 .
C5 C8 C9 F3 74.7(13) 8_545 .
C5 C8 C9 F3 -68.9(13) . .
C5 C8 C9 C9 -124.6(12) 8_545 8_545
C5 C8 C9 C9 91.7(13) . 8_545
C9 C8 C9 F1 27.6(5) 8_545 8_545
C5 C8 C9 F1 -97.0(12) 8_545 8_545
C5 C8 C9 F1 119.3(12) . 8_545
N1 C18 C19 C20 0.000(5) . .
N1 C18 C19 C23 180.000(4) . .
C18 C19 C20 C21 0.000(6) . .
C23 C19 C20 C21 180.000(5) . .
C19 C20 C21 C22 0.000(6) . .
C20 C21 C22 N1 0.000(5) . .
O1 C1 C1Z C2Z 168.0(6) . .
O2 C1 C1Z C2Z -11.6(11) . .
C2 C1 C1Z C2Z -84(12) . .
O1 C1 C1Z C6Z -14.5(10) . .
O2 C1 C1Z C6Z 165.9(6) . .
C2 C1 C1Z C6Z 94(12) . .
C6Z C1Z C2Z C3Z 0.0 . .
C1 C1Z C2Z C3Z 177.6(10) . .
C1Z C2Z C3Z C4Z 0.0 . .
C2Z C3Z C4Z C5Z 0.0 . .
C2Z C3Z C4Z C8Z -179.5(13) . .
C2Z C3Z C4Z C8Z -150.5(13) . 8_545
C3Z C4Z C5Z C6Z 0.0 . .
C8Z C4Z C5Z C6Z 179.5(14) . .
C8Z C4Z C5Z C6Z 161.5(8) 8_545 .
C4Z C5Z C6Z C1Z 0.0 . .
C2Z C1Z C6Z C5Z 0.0 . .
C1 C1Z C6Z C5Z -177.4(11) . .
C5Z C4Z C8Z C8Z -35.3(19) . 8_545
C3Z C4Z C8Z C8Z 144.2(13) . 8_545
C5Z C4Z C8Z C9Z 151.8(14) . .
C3Z C4Z C8Z C9Z -29(2) . .
C8Z C4Z C8Z C9Z -173(3) 8_545 .
C5Z C4Z C8Z C4Z 17.8(18) . 8_545
C3Z C4Z C8Z C4Z -162.6(12) . 8_545
C8Z C4Z C8Z C4Z 53.2(13) 8_545 8_545
C8Z C8Z C9Z F1Z 150(3) 8_545 .
C4Z C8Z C9Z F1Z -41(2) . .
C4Z C8Z C9Z F1Z 89.0(16) 8_545 .
C8Z C8Z C9Z F3Z 23(4) 8_545 .
C4Z C8Z C9Z F3Z -168.0(15) . .
C4Z C8Z C9Z F3Z -37.9(19) 8_545 .
C8Z C8Z C9Z F2Z -95(4) 8_545 .
C4Z C8Z C9Z F2Z 74(2) . .
C4Z C8Z C9Z F2Z -155.7(13) 8_545 .
F2 C9 F1 F2 -116.3(11) . 8_545
F3 C9 F1 F2 124.7(12) . 8_545
C8 C9 F1 F2 17.7(13) . 8_545
C9 C9 F1 F2 -20.2(8) 8_545 8_545
F1 C9 F1 F2 -66.9(10) 8_545 8_545
F2 C9 F1 C9 -96.1(13) . 8_545
F3 C9 F1 C9 144.9(12) . 8_545
C8 C9 F1 C9 37.9(8) . 8_545
F1 C9 F1 C9 -46.7(7) 8_545 8_545
F1 C9 F2 F1 58.1(13) . 8_545
F3 C9 F2 F1 176.7(12) . 8_545
C8 C9 F2 F1 -77.2(12) . 8_545
C9 C9 F2 F1 -20.3(7) 8_545 8_545
C19 C18 N1 C22 0.000(4) . .
C19 C18 N1 Cu1 180.000(2) . .
C21 C22 N1 C18 0.000(4) . .
C21 C22 N1 Cu1 180.000(3) . .
O1 Cu1 N1 C18 -44.20(15) 11 .
O1 Cu1 N1 C18 44.20(15) . .
O2 Cu1 N1 C18 135.40(15) 3_566 .
O2 Cu1 N1 C18 -135.40(15) 9_566 .
Cu1 Cu1 N1 C18 0.00(5) 9_566 .
O1 Cu1 N1 C22 135.80(15) 11 .
O1 Cu1 N1 C22 -135.80(15) . .
O2 Cu1 N1 C22 -44.60(15) 3_566 .
O2 Cu1 N1 C22 44.60(15) 9_566 .
Cu1 Cu1 N1 C22 180.00(5) 9_566 .
O2 C1 O1 Cu1 -1.9(9) . .
C1Z C1 O1 Cu1 178.5(7) . .
C2 C1 O1 Cu1 173.0(8) . .
O1 Cu1 O1 C1 -82.2(5) 11 .
O2 Cu1 O1 C1 84.7(5) 3_566 .
O2 Cu1 O1 C1 -0.2(12) 9_566 .
N1 Cu1 O1 C1 -178.4(5) . .
Cu1 Cu1 O1 C1 0.7(5) 9_566 .
O1 C1 O2 Cu1 2.1(9) . 9_566
C1Z C1 O2 Cu1 -178.3(7) . 9_566
C2 C1 O2 Cu1 -172.9(8) . 9_566
