#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200156.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_7200156
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Huang, Rong-Yi'
'Huang, Liang-Fang'
'Kong, Xue-Jun'
'Ren, Xiao-Ming'
_publ_section_title
;
 Zn(ii) and Cu(ii) coordination polymers assembled from V-shaped
 tetracarboxylate ligands and N-donor ancillary ligands: syntheses,
 structures and properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              643
_journal_paper_doi               10.1039/b806297h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C93 H48 Cu3 F18 N6 O24, H2 O'
_chemical_formula_sum            'C93 H50 Cu3 F18 N6 O25'
_chemical_formula_weight         2184.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.5030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3370(17)
_cell_length_b                   13.4290(10)
_cell_length_c                   29.654(2)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_cell_volume                     8812.9(11)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43313
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.058
_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     1323
_refine_ls_number_reflns         15637
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0445
_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)+(0.0623P)²+5.3230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                11688
_reflns_number_total             15637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806297h.txt
_cod_data_source_block           CCDC003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cu1 Cu -0.212423(15) 1.24164(2) 0.011227(11) 0.03226(10) Uani 1 1 d . . .
Cu2 Cu 0.044762(16) 0.73879(3) 0.442376(11) 0.03600(10) Uani 1 1 d . . .
Cu3 Cu 0.37083(2) 0.70889(4) 0.464705(15) 0.06990(17) Uani 1 1 d . . .
N1 N 0.40059(12) 0.8434(2) 0.48980(9) 0.0449(6) Uani 1 1 d . . .
N2 N 0.43044(12) 0.6653(2) 0.52662(10) 0.0544(8) Uani 1 1 d . . .
N3 N 0.09512(10) 0.68557(18) 0.50553(8) 0.0341(5) Uani 1 1 d . . .
N4 N 0.06599(11) 0.86948(19) 0.47662(8) 0.0410(6) Uani 1 1 d . . .
N5 N -0.24787(11) 1.37670(19) -0.00710(9) 0.0410(6) Uani 1 1 d . . .
N6 N -0.27734(11) 1.20208(19) -0.04879(8) 0.0390(6) Uani 1 1 d . . .
O1 O 0.30771(10) 0.7634(2) 0.41171(7) 0.0598(7) Uani 1 1 d . . .
O2 O 0.23209(12) 0.6611(2) 0.41258(8) 0.0654(7) Uani 1 1 d . . .
O3 O 0.11979(11) 0.75723(17) 0.40544(8) 0.0506(6) Uani 1 1 d . . .
O4 O 0.09160(11) 0.63613(17) 0.35178(7) 0.0533(6) Uani 1 1 d . . .
H4 H 0.0697 0.6205 0.3675 0.080 Uiso 1 1 calc R . .
O5 O 0.16401(12) 1.0336(3) 0.04504(9) 0.0921(11) Uani 1 1 d . . .
O6 O 0.1043(2) 1.0969(2) 0.07819(9) 0.1171(15) Uani 1 1 d . . .
O7 O 0.15589(11) 0.73213(16) 0.04308(7) 0.0476(5) Uani 1 1 d . . .
O8 O 0.08788(10) 0.85311(18) 0.02177(7) 0.0513(6) Uani 1 1 d . . .
H8 H 0.0822 0.8292 -0.0047 0.077 Uiso 1 1 calc R . .
O9 O -0.00700(11) 0.8018(2) 0.38426(7) 0.0596(7) Uani 1 1 d . . .
O10 O -0.08007(12) 0.7645(2) 0.41265(8) 0.0685(8) Uani 1 1 d . . .
O11 O -0.17138(18) 0.6158(3) 0.35056(12) 0.1021(11) Uani 1 1 d . . .
O12 O -0.22181(14) 0.7430(3) 0.36752(10) 0.0859(10) Uani 1 1 d . . .
H12 H -0.2316 0.7030 0.3847 0.129 Uiso 1 1 calc R . .
O13 O -0.19496(12) 0.77535(17) 0.01823(8) 0.0556(6) Uani 1 1 d . . .
O14 O -0.25533(10) 0.90659(16) -0.00123(7) 0.0431(5) Uani 1 1 d . . .
H14 H -0.2599 0.8870 -0.0283 0.065 Uiso 1 1 calc R . .
O15 O -0.18856(9) 1.10386(14) 0.02995(6) 0.0361(5) Uani 1 1 d . . .
O16 O -0.25975(10) 1.12754(17) 0.06305(7) 0.0485(6) Uani 1 1 d . . .
O17 O 0.03174(11) 0.61186(17) 0.40819(7) 0.0504(6) Uani 1 1 d . . .
O18 O -0.03089(12) 0.5420(2) 0.44065(8) 0.0635(7) Uani 1 1 d . . .
O19 O 0.05855(13) 0.3766(2) 0.44750(9) 0.0662(8) Uani 1 1 d . . .
O20 O -0.00293(12) 0.24560(18) 0.43482(9) 0.0647(7) Uani 1 1 d . . .
O21 O 0.05537(13) 0.3001(2) 0.09417(11) 0.0792(9) Uani 1 1 d . . .
O22 O 0.04957(14) 0.1639(2) 0.13480(9) 0.0679(7) Uani 1 1 d . . .
H22 H 0.0702 0.1401 0.1197 0.102 Uiso 1 1 calc R . .
O23 O -0.07018(10) 0.2235(2) 0.06277(8) 0.0619(7) Uani 1 1 d . . .
O24 O -0.15417(9) 0.29422(16) 0.06868(7) 0.0436(5) Uani 1 1 d . . .
O1W O 0.12777(12) 0.2861(2) 0.51945(8) 0.0578(7) Uani 1 1 d D . .
C1 C 0.25432(15) 0.7297(3) 0.39587(10) 0.0453(8) Uani 1 1 d . . .
C2 C 0.21397(13) 0.7804(2) 0.35142(9) 0.0366(7) Uani 1 1 d . . .
C3 C 0.23846(13) 0.8382(2) 0.32323(10) 0.0399(7) Uani 1 1 d . . .
H3 H 0.2799 0.8495 0.3329 0.048 Uiso 1 1 calc R . .
C4 C 0.20222(13) 0.8793(2) 0.28091(10) 0.0385(7) Uani 1 1 d . . .
C5 C 0.14027(14) 0.8620(3) 0.26742(10) 0.0459(8) Uani 1 1 d . . .
H5 H 0.1153 0.8888 0.2391 0.055 Uiso 1 1 calc R . .
C6 C 0.11536(14) 0.8059(3) 0.29518(10) 0.0458(8) Uani 1 1 d . . .
H6 H 0.0739 0.7952 0.2855 0.055 Uiso 1 1 calc R . .
C7 C 0.15175(13) 0.7650(2) 0.33770(9) 0.0360(7) Uani 1 1 d . . .
C8 C 0.12088(13) 0.7169(2) 0.36912(10) 0.0391(7) Uani 1 1 d . . .
C9 C 0.13892(18) 1.0305(3) 0.07442(11) 0.0543(9) Uani 1 1 d . . .
C10 C 0.15465(13) 0.9509(2) 0.11189(9) 0.0332(6) Uani 1 1 d . . .
C11 C 0.17665(13) 0.9827(2) 0.15889(10) 0.0369(7) Uani 1 1 d . . .
H11 H 0.1776 1.0505 0.1655 0.044 Uiso 1 1 calc R . .
C12 C 0.19722(14) 0.9157(2) 0.19603(10) 0.0376(7) Uani 1 1 d . . .
C13 C 0.19565(15) 0.8148(2) 0.18543(11) 0.0457(8) Uani 1 1 d . . .
H13 H 0.2091 0.7686 0.2099 0.055 Uiso 1 1 calc R . .
C14 C 0.17440(14) 0.7828(2) 0.13897(11) 0.0428(7) Uani 1 1 d . . .
H14A H 0.1742 0.7150 0.1325 0.051 Uiso 1 1 calc R . .
C15 C 0.15336(13) 0.8492(2) 0.10164(10) 0.0337(6) Uani 1 1 d . . .
C16 C 0.13231(13) 0.8066(2) 0.05250(10) 0.0356(7) Uani 1 1 d . . .
C17 C 0.29480(18) 0.9391(4) 0.25962(12) 0.0651(11) Uani 1 1 d . . .
C18 C 0.22553(14) 0.9471(3) 0.24871(10) 0.0439(8) Uani 1 1 d . . .
C19 C 0.2093(2) 1.0550(3) 0.25774(12) 0.0606(10) Uani 1 1 d . . .
C20 C -0.06189(15) 0.7913(2) 0.38027(10) 0.0427(7) Uani 1 1 d . . .
C21 C -0.10624(14) 0.8164(2) 0.33264(9) 0.0402(7) Uani 1 1 d . . .
C22 C -0.08864(14) 0.8787(2) 0.30244(9) 0.0406(7) Uani 1 1 d . . .
H22A H -0.0491 0.9020 0.3116 0.049 Uiso 1 1 calc R . .
C23 C -0.12826(14) 0.9076(2) 0.25891(9) 0.0411(7) Uani 1 1 d . . .
C24 C -0.18702(15) 0.8712(3) 0.24561(11) 0.0509(9) Uani 1 1 d . . .
H24 H -0.2146 0.8907 0.2168 0.061 Uiso 1 1 calc R . .
C25 C -0.20498(15) 0.8064(3) 0.27467(11) 0.0569(10) Uani 1 1 d . . .
H25 H -0.2441 0.7810 0.2648 0.068 Uiso 1 1 calc R . .
C26 C -0.16494(15) 0.7791(3) 0.31852(11) 0.0513(9) Uani 1 1 d . . .
C27 C -0.18591(18) 0.7005(4) 0.34833(13) 0.0642(10) Uani 1 1 d . . .
C28 C -0.21393(14) 0.8531(2) 0.02890(10) 0.0385(7) Uani 1 1 d . . .
C29 C -0.18984(13) 0.8931(2) 0.07816(9) 0.0343(6) Uani 1 1 d . . .
C30 C -0.16186(15) 0.8257(2) 0.11391(10) 0.0435(8) Uani 1 1 d . . .
H30 H -0.1594 0.7592 0.1060 0.052 Uiso 1 1 calc R . .
C31 C -0.13776(15) 0.8542(2) 0.16054(10) 0.0467(8) Uani 1 1 d . . .
H31 H -0.1193 0.8073 0.1836 0.056 Uiso 1 1 calc R . .
C32 C -0.14089(14) 0.9536(2) 0.17338(9) 0.0384(7) Uani 1 1 d . . .
C33 C -0.16796(14) 1.0213(2) 0.13809(9) 0.0379(7) Uani 1 1 d . . .
H33 H -0.1699 1.0878 0.1462 0.045 Uiso 1 1 calc R . .
C34 C -0.19250(12) 0.9928(2) 0.09064(9) 0.0303(6) Uani 1 1 d . . .
C35 C -0.21693(12) 1.0788(2) 0.05775(9) 0.0311(6) Uani 1 1 d . . .
C36 C -0.0430(2) 0.9879(4) 0.23411(13) 0.0787(15) Uani 1 1 d . . .
C37 C -0.11161(16) 0.9832(2) 0.22612(10) 0.0488(8) Uani 1 1 d . . .
C38 C -0.1349(3) 1.0853(3) 0.23707(12) 0.0767(14) Uani 1 1 d . . .
C39 C -0.00831(14) 0.5464(2) 0.40976(10) 0.0406(7) Uani 1 1 d . . .
C40 C -0.02461(14) 0.4741(2) 0.36847(10) 0.0393(7) Uani 1 1 d . . .
C41 C -0.04737(15) 0.5113(2) 0.32241(10) 0.0438(8) Uani 1 1 d . . .
H41 H -0.0508 0.5798 0.3176 0.053 Uiso 1 1 calc R . .
C42 C -0.06515(15) 0.4474(2) 0.28318(10) 0.0467(8) Uani 1 1 d . . .
C43 C -0.06221(18) 0.3458(3) 0.29139(11) 0.0581(10) Uani 1 1 d . . .
H43 H -0.0750 0.3022 0.2658 0.070 Uiso 1 1 calc R . .
C44 C -0.04071(17) 0.3083(3) 0.33677(11) 0.0561(9) Uani 1 1 d . . .
H44 H -0.0400 0.2398 0.3415 0.067 Uiso 1 1 calc R . .
C45 C -0.01996(15) 0.3715(2) 0.37582(10) 0.0429(7) Uani 1 1 d . . .
C46 C 0.01136(15) 0.3246(3) 0.42273(11) 0.0453(8) Uani 1 1 d . . .
C47 C 0.03638(15) 0.2562(3) 0.12180(12) 0.0514(9) Uani 1 1 d . . .
C48 C -0.00030(14) 0.3071(3) 0.14870(11) 0.0453(8) Uani 1 1 d . . .
C49 C 0.03148(16) 0.3494(3) 0.19229(12) 0.0593(10) Uani 1 1 d . . .
H49 H 0.0731 0.3410 0.2045 0.071 Uiso 1 1 calc R . .
C50 C 0.00193(16) 0.4035(3) 0.21746(11) 0.0573(10) Uani 1 1 d . . .
H50 H 0.0239 0.4306 0.2467 0.069 Uiso 1 1 calc R . .
C51 C -0.05998(15) 0.4185(2) 0.20020(10) 0.0451(8) Uani 1 1 d . . .
C52 C -0.09166(14) 0.3770(2) 0.15658(10) 0.0413(7) Uani 1 1 d . . .
H52 H -0.1332 0.3869 0.1443 0.050 Uiso 1 1 calc R . .
C53 C -0.06254(14) 0.3207(2) 0.13073(10) 0.0402(7) Uani 1 1 d . . .
C54 C -0.09798(14) 0.2746(2) 0.08339(10) 0.0389(7) Uani 1 1 d . . .
C55 C -0.0709(2) 0.5924(3) 0.22491(12) 0.0729(13) Uani 1 1 d . . .
C56 C -0.08841(16) 0.4827(3) 0.23083(10) 0.0496(9) Uani 1 1 d . . .
C57 C -0.15787(19) 0.4735(4) 0.21458(13) 0.0703(12) Uani 1 1 d . . .
C58 C 0.38524(17) 0.9320(3) 0.46998(14) 0.0619(10) Uani 1 1 d . . .
H58 H 0.3563 0.9354 0.4401 0.074 Uiso 1 1 calc R . .
C59 C 0.4108(2) 1.0203(3) 0.49224(19) 0.0778(13) Uani 1 1 d . . .
H59 H 0.3990 1.0813 0.4773 0.093 Uiso 1 1 calc R . .
C60 C 0.45331(19) 1.0161(3) 0.53595(19) 0.0754(13) Uani 1 1 d . . .
H60 H 0.4712 1.0744 0.5508 0.090 Uiso 1 1 calc R . .
C61 C 0.47024(16) 0.9239(3) 0.55869(14) 0.0580(10) Uani 1 1 d . . .
C62 C 0.51298(18) 0.9111(4) 0.60506(16) 0.0773(13) Uani 1 1 d . . .
H62 H 0.5321 0.9666 0.6220 0.093 Uiso 1 1 calc R . .
C63 C 0.52589(18) 0.8207(4) 0.62445(14) 0.0772(13) Uani 1 1 d . . .
H63 H 0.5533 0.8149 0.6549 0.093 Uiso 1 1 calc R . .
C64 C 0.49873(15) 0.7324(3) 0.59958(12) 0.0549(9) Uani 1 1 d . . .
C65 C 0.50888(17) 0.6347(4) 0.61737(13) 0.0690(12) Uani 1 1 d . . .
H65 H 0.5356 0.6234 0.6477 0.083 Uiso 1 1 calc R . .
C66 C 0.48043(19) 0.5581(3) 0.59106(16) 0.0773(13) Uani 1 1 d . . .
H66 H 0.4865 0.4938 0.6033 0.093 Uiso 1 1 calc R . .
C67 C 0.44161(18) 0.5746(3) 0.54531(15) 0.0736(12) Uani 1 1 d . . .
H67 H 0.4228 0.5203 0.5271 0.088 Uiso 1 1 calc R . .
C68 C 0.45788(14) 0.7434(2) 0.55370(10) 0.0429(8) Uani 1 1 d . . .
C69 C 0.44261(14) 0.8398(2) 0.53344(11) 0.0421(7) Uani 1 1 d . . .
C70 C 0.10648(14) 0.5925(2) 0.51991(11) 0.0438(7) Uani 1 1 d . . .
H70 H 0.0894 0.5415 0.4987 0.053 Uiso 1 1 calc R . .
C71 C 0.14314(15) 0.5673(3) 0.56574(12) 0.0530(9) Uani 1 1 d . . .
H71 H 0.1494 0.5008 0.5747 0.064 Uiso 1 1 calc R . .
C72 C 0.16922(16) 0.6398(3) 0.59671(12) 0.0589(10) Uani 1 1 d . . .
H72 H 0.1947 0.6234 0.6269 0.071 Uiso 1 1 calc R . .
C73 C 0.15814(16) 0.7402(3) 0.58359(11) 0.0540(9) Uani 1 1 d . . .
C74 C 0.1818(2) 0.8239(4) 0.61351(14) 0.0851(14) Uani 1 1 d . . .
H74 H 0.2078 0.8128 0.6441 0.102 Uiso 1 1 calc R . .
C75 C 0.1676(2) 0.9178(4) 0.59890(14) 0.0835(14) Uani 1 1 d . . .
H75 H 0.1837 0.9701 0.6196 0.100 Uiso 1 1 calc R . .
C76 C 0.12786(18) 0.9391(3) 0.55198(13) 0.0600(10) Uani 1 1 d . . .
C77 C 0.1105(2) 1.0337(3) 0.53413(16) 0.0732(12) Uani 1 1 d . . .
H77 H 0.1254 1.0893 0.5529 0.088 Uiso 1 1 calc R . .
C78 C 0.0718(2) 1.0456(3) 0.48935(16) 0.0703(11) Uani 1 1 d . . .
H78 H 0.0598 1.1089 0.4773 0.084 Uiso 1 1 calc R . .
C79 C 0.05030(16) 0.9613(3) 0.46167(13) 0.0550(9) Uani 1 1 d . . .
H79 H 0.0236 0.9702 0.4311 0.066 Uiso 1 1 calc R . .
C80 C 0.10423(14) 0.8585(2) 0.52142(10) 0.0421(7) Uani 1 1 d . . .
C81 C 0.11991(13) 0.7595(2) 0.53712(10) 0.0388(7) Uani 1 1 d . . .
C82 C -0.23126(16) 1.4625(2) 0.01516(14) 0.0552(9) Uani 1 1 d . . .
H82 H -0.2017 1.4627 0.0448 0.066 Uiso 1 1 calc R . .
C83 C -0.2570(2) 1.5529(3) -0.00481(17) 0.0708(12) Uani 1 1 d . . .
H83 H -0.2442 1.6125 0.0113 0.085 Uiso 1 1 calc R . .
C84 C -0.3008(2) 1.5530(3) -0.04799(18) 0.0748(13) Uani 1 1 d . . .
H84 H -0.3180 1.6128 -0.0615 0.090 Uiso 1 1 calc R . .
C85 C -0.32007(17) 1.4638(3) -0.07185(14) 0.0594(10) Uani 1 1 d . . .
C86 C -0.3660(2) 1.4538(4) -0.11753(16) 0.0842(14) Uani 1 1 d . . .
H86 H -0.3855 1.5107 -0.1328 0.101 Uiso 1 1 calc R . .
C87 C -0.3811(2) 1.3660(4) -0.13844(15) 0.0834(14) Uani 1 1 d . . .
H87 H -0.4111 1.3631 -0.1678 0.100 Uiso 1 1 calc R . .
C88 C -0.35237(16) 1.2751(3) -0.11695(12) 0.0605(10) Uani 1 1 d . . .
C89 C -0.36406(18) 1.1800(4) -0.13692(13) 0.0747(13) Uani 1 1 d . . .
H89 H -0.3934 1.1716 -0.1664 0.090 Uiso 1 1 calc R . .
C90 C -0.33294(18) 1.0998(3) -0.11370(13) 0.0689(11) Uani 1 1 d . . .
H90 H -0.3405 1.0366 -0.1272 0.083 Uiso 1 1 calc R . .
C91 C -0.28933(16) 1.1137(3) -0.06913(11) 0.0521(9) Uani 1 1 d . . .
H91 H -0.2681 1.0587 -0.0533 0.063 Uiso 1 1 calc R . .
C92 C -0.30789(14) 1.2822(3) -0.07239(10) 0.0423(7) Uani 1 1 d . . .
C93 C -0.29197(14) 1.3758(2) -0.05005(11) 0.0428(8) Uani 1 1 d . . .
F1 F 0.31282(11) 0.9871(2) 0.22688(8) 0.0908(8) Uani 1 1 d . . .
F2 F 0.32590(10) 0.9795(2) 0.30160(7) 0.0877(8) Uani 1 1 d . . .
F3 F 0.31271(9) 0.8456(2) 0.26004(8) 0.0748(7) Uani 1 1 d . . .
F4 F 0.22719(13) 1.07599(18) 0.30426(7) 0.0874(8) Uani 1 1 d . . .
F5 F 0.23527(13) 1.12360(17) 0.23760(7) 0.0863(8) Uani 1 1 d . . .
F6 F 0.15053(12) 1.07140(16) 0.24143(7) 0.0709(6) Uani 1 1 d . . .
F7 F -0.01972(10) 0.8974(3) 0.23360(8) 0.0904(9) Uani 1 1 d . . .
F8 F -0.01212(13) 1.0305(2) 0.27552(8) 0.1164(12) Uani 1 1 d . . .
F9 F -0.03070(12) 1.0412(2) 0.20036(8) 0.1144(12) Uani 1 1 d . . .
F10 F -0.11430(16) 1.10366(19) 0.28397(7) 0.1167(12) Uani 1 1 d . . .
F11 F -0.11478(16) 1.16058(17) 0.21660(8) 0.1183(13) Uani 1 1 d . . .
F12 F -0.19402(16) 1.08931(19) 0.22347(8) 0.0945(9) Uani 1 1 d . . .
F13 F -0.01260(13) 0.60879(18) 0.24564(8) 0.0871(8) Uani 1 1 d . . .
F14 F -0.10110(15) 0.65763(18) 0.24278(8) 0.0968(9) Uani 1 1 d . . .
F15 F -0.08315(14) 0.61538(18) 0.17881(7) 0.0929(9) Uani 1 1 d . . .
F16 F -0.18077(12) 0.5174(2) 0.24543(8) 0.1031(10) Uani 1 1 d . . .
F17 F -0.18445(11) 0.5165(2) 0.17232(8) 0.0956(9) Uani 1 1 d . . .
F18 F -0.17514(10) 0.3792(2) 0.21098(8) 0.0794(7) Uani 1 1 d . . .
H1WA H 0.1097(17) 0.288(3) 0.5402(12) 0.084(15) Uiso 1 1 d D . .
H1WB H 0.1630(11) 0.314(3) 0.5305(13) 0.069(12) Uiso 1 1 d D . .
H19 H 0.078(2) 0.347(4) 0.4721(17) 0.101(17) 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
_geom_angle_publ_flag
O24 Cu1 O15 92.16(8) 1_565 . ?
O24 Cu1 N5 91.30(10) 1_565 . ?
O15 Cu1 N5 172.04(9) . . ?
O24 Cu1 N6 173.59(10) 1_565 . ?
O15 Cu1 N6 93.89(9) . . ?
N5 Cu1 N6 82.42(10) . . ?
O24 Cu1 O7 98.85(9) 1_565 3_575 ?
O15 Cu1 O7 99.24(8) . 3_575 ?
N5 Cu1 O7 87.29(9) . 3_575 ?
N6 Cu1 O7 82.27(9) . 3_575 ?
O9 Cu2 O17 88.23(10) . . ?
O9 Cu2 N3 174.09(11) . . ?
O17 Cu2 N3 97.02(10) . . ?
O9 Cu2 N4 92.98(11) . . ?
O17 Cu2 N4 174.50(10) . . ?
N3 Cu2 N4 82.04(10) . . ?
O9 Cu2 O3 83.52(10) . . ?
O17 Cu2 O3 82.34(8) . . ?
N3 Cu2 O3 99.82(9) . . ?
N4 Cu2 O3 92.45(9) . . ?
O1 Cu3 N1 92.63(11) . . ?
O1 Cu3 N2 170.53(11) . . ?
N1 Cu3 N2 82.21(11) . . ?
O1 Cu3 O6 93.60(12) . 2_545 ?
N1 Cu3 O6 136.29(12) . 2_545 ?
N2 Cu3 O6 95.61(12) . 2_545 ?
C58 N1 C69 117.9(3) . . ?
C58 N1 Cu3 129.4(3) . . ?
C69 N1 Cu3 112.7(2) . . ?
C67 N2 C68 118.0(3) . . ?
C67 N2 Cu3 129.5(2) . . ?
C68 N2 Cu3 112.2(2) . . ?
C70 N3 C81 118.1(2) . . ?
C70 N3 Cu2 129.7(2) . . ?
C81 N3 Cu2 112.26(19) . . ?
C79 N4 C80 117.2(3) . . ?
C79 N4 Cu2 130.4(2) . . ?
C80 N4 Cu2 112.4(2) . . ?
C82 N5 C93 119.3(3) . . ?
C82 N5 Cu1 128.7(2) . . ?
C93 N5 Cu1 111.9(2) . . ?
C91 N6 C92 118.5(3) . . ?
C91 N6 Cu1 129.3(2) . . ?
C92 N6 Cu1 111.9(2) . . ?
C1 O1 Cu3 125.0(2) . . ?
C8 O3 Cu2 126.5(2) . . ?
C8 O4 H4 109.5 . . ?
C9 O6 Cu3 98.3(3) . 2 ?
C16 O7 Cu1 114.63(19) . 3_575 ?
C16 O8 H8 109.5 . . ?
C20 O9 Cu2 111.2(2) . . ?
C27 O12 H12 109.5 . . ?
C28 O14 H14 109.5 . . ?
C35 O15 Cu1 106.09(17) . . ?
C39 O17 Cu2 124.6(2) . . ?
C46 O19 H19 111(3) . . ?
C47 O22 H22 109.5 . . ?
C54 O24 Cu1 125.72(19) . 1_545 ?
H1WA O1W H1WB 110(4) . . ?
O2 C1 O1 127.3(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 115.3(3) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.3(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C18 124.3(3) . . ?
C5 C4 C18 117.4(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 C8 117.4(3) . . ?
C2 C7 C8 123.1(2) . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C7 120.7(3) . . ?
O4 C8 C7 114.3(3) . . ?
O5 C9 O6 121.9(4) . . ?
O5 C9 C10 120.2(4) . . ?
O6 C9 C10 117.5(3) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 C9 116.7(3) . . ?
C15 C10 C9 123.5(3) . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C18 123.6(3) . . ?
C13 C12 C18 117.8(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C16 117.1(3) . . ?
C10 C15 C16 124.3(3) . . ?
O7 C16 O8 123.4(3) . . ?
O7 C16 C15 120.4(3) . . ?
O8 C16 C15 116.2(3) . . ?
F3 C17 F1 107.0(4) . . ?
F3 C17 F2 107.4(3) . . ?
F1 C17 F2 106.0(3) . . ?
F3 C17 C18 111.9(3) . . ?
F1 C17 C18 111.2(3) . . ?
F2 C17 C18 112.8(3) . . ?
C4 C18 C19 107.1(3) . . ?
C4 C18 C17 112.4(3) . . ?
C19 C18 C17 109.0(3) . . ?
C4 C18 C12 110.1(2) . . ?
C19 C18 C12 112.4(3) . . ?
C17 C18 C12 105.9(3) . . ?
F6 C19 F4 106.9(3) . . ?
F6 C19 F5 106.6(3) . . ?
F4 C19 F5 106.1(3) . . ?
F6 C19 C18 112.1(3) . . ?
F4 C19 C18 111.3(3) . . ?
F5 C19 C18 113.4(3) . . ?
O10 C20 O9 123.9(3) . . ?
O10 C20 C21 119.9(3) . . ?
O9 C20 C21 116.2(3) . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C20 119.2(3) . . ?
C26 C21 C20 121.4(3) . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C37 123.1(3) . . ?
C24 C23 C37 118.5(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 C27 118.2(3) . . ?
C21 C26 C27 122.1(3) . . ?
O11 C27 O12 128.1(5) . . ?
O11 C27 C26 123.3(4) . . ?
O12 C27 C26 108.6(4) . . ?
O13 C28 O14 123.2(3) . . ?
O13 C28 C29 120.7(3) . . ?
O14 C28 C29 116.1(3) . . ?
C30 C29 C34 118.2(3) . . ?
C30 C29 C28 116.9(3) . . ?
C34 C29 C28 124.9(3) . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C37 123.2(3) . . ?
C31 C32 C37 118.5(3) . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 119.5(3) . . ?
C33 C34 C35 113.2(2) . . ?
C29 C34 C35 127.2(2) . . ?
O16 C35 O15 123.6(3) . . ?
O16 C35 C34 118.4(2) . . ?
O15 C35 C34 117.5(2) . . ?
F7 C36 F9 107.1(4) . . ?
F7 C36 F8 107.2(4) . . ?
F9 C36 F8 106.1(3) . . ?
F7 C36 C37 111.6(3) . . ?
F9 C36 C37 111.6(3) . . ?
F8 C36 C37 112.9(4) . . ?
C23 C37 C36 112.8(3) . . ?
C23 C37 C32 110.5(2) . . ?
C36 C37 C32 105.6(3) . . ?
C23 C37 C38 106.1(3) . . ?
C36 C37 C38 110.3(4) . . ?
C32 C37 C38 111.6(3) . . ?
F12 C38 F11 108.4(4) . . ?
F12 C38 F10 107.8(4) . . ?
F11 C38 F10 105.7(3) . . ?
F12 C38 C37 112.1(3) . . ?
F11 C38 C37 112.2(4) . . ?
F10 C38 C37 110.3(3) . . ?
O18 C39 O17 124.1(3) . . ?
O18 C39 C40 122.0(3) . . ?
O17 C39 C40 113.9(3) . . ?
C41 C40 C45 119.7(3) . . ?
C41 C40 C39 118.9(3) . . ?
C45 C40 C39 121.4(3) . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 118.3(3) . . ?
C43 C42 C56 117.4(3) . . ?
C41 C42 C56 124.3(3) . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 118.9(3) . . ?
C44 C45 C46 117.2(3) . . ?
C40 C45 C46 123.7(3) . . ?
O20 C46 O19 124.4(3) . . ?
O20 C46 C45 123.5(3) . . ?
O19 C46 C45 111.9(3) . . ?
O21 C47 O22 124.3(4) . . ?
O21 C47 C48 122.2(3) . . ?
O22 C47 C48 113.2(3) . . ?
C49 C48 C53 119.1(3) . . ?
C49 C48 C47 116.9(3) . . ?
C53 C48 C47 123.8(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 118.1(3) . . ?
C50 C51 C56 117.1(3) . . ?
C52 C51 C56 124.8(3) . . ?
C51 C52 C53 121.4(3) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C52 119.4(3) . . ?
C48 C53 C54 119.8(3) . . ?
C52 C53 C54 120.7(3) . . ?
O23 C54 O24 126.4(3) . . ?
O23 C54 C53 117.9(3) . . ?
O24 C54 C53 115.7(3) . . ?
F13 C55 F14 107.6(3) . . ?
F13 C55 F15 107.0(4) . . ?
F14 C55 F15 106.6(3) . . ?
F13 C55 C56 112.0(3) . . ?
F14 C55 C56 112.7(4) . . ?
F15 C55 C56 110.8(3) . . ?
C57 C56 C51 112.1(3) . . ?
C57 C56 C42 106.7(3) . . ?
C51 C56 C42 109.9(3) . . ?
C57 C56 C55 109.2(3) . . ?
C51 C56 C55 106.5(3) . . ?
C42 C56 C55 112.5(3) . . ?
F18 C57 F16 107.4(4) . . ?
F18 C57 F17 107.3(3) . . ?
F16 C57 F17 106.5(3) . . ?
F18 C57 C56 111.4(3) . . ?
F16 C57 C56 111.1(3) . . ?
F17 C57 C56 112.7(4) . . ?
N1 C58 C59 122.6(4) . . ?
N1 C58 H58 118.7 . . ?
C59 C58 H58 118.7 . . ?
C60 C59 C58 119.3(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C69 C61 C60 116.4(4) . . ?
C69 C61 C62 118.8(4) . . ?
C60 C61 C62 124.8(4) . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 121.9(4) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C68 C64 C65 116.4(3) . . ?
C68 C64 C63 117.8(4) . . ?
C65 C64 C63 125.8(4) . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C67 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
N2 C67 C66 122.3(4) . . ?
N2 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
N2 C68 C64 123.0(3) . . ?
N2 C68 C69 116.5(3) . . ?
C64 C68 C69 120.5(3) . . ?
N1 C69 C61 123.7(3) . . ?
N1 C69 C68 116.4(3) . . ?
C61 C69 C68 119.9(3) . . ?
N3 C70 C71 122.7(3) . . ?
N3 C70 H70 118.6 . . ?
C71 C70 H70 118.6 . . ?
C72 C71 C70 119.6(3) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C81 116.8(3) . . ?
C72 C73 C74 125.6(3) . . ?
C81 C73 C74 117.6(4) . . ?
C75 C74 C73 122.1(4) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C74 C75 C76 121.3(4) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C80 116.9(3) . . ?
C77 C76 C75 125.0(4) . . ?
C80 C76 C75 118.1(4) . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 118.9(4) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
N4 C79 C78 123.4(3) . . ?
N4 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
N4 C80 C76 123.4(3) . . ?
N4 C80 C81 116.5(3) . . ?
C76 C80 C81 120.2(3) . . ?
N3 C81 C73 122.6(3) . . ?
N3 C81 C80 116.7(2) . . ?
C73 C81 C80 120.7(3) . . ?
N5 C82 C83 121.7(4) . . ?
N5 C82 H82 119.1 . . ?
C83 C82 H82 119.1 . . ?
C84 C83 C82 119.4(4) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 120.2(3) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C93 117.5(4) . . ?
C84 C85 C86 125.6(4) . . ?
C93 C85 C86 116.9(4) . . ?
C87 C86 C85 122.0(4) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 121.9(4) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C89 C88 C92 116.7(3) . . ?
C89 C88 C87 125.9(4) . . ?
C92 C88 C87 117.5(4) . . ?
C90 C89 C88 120.6(3) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 118.9(4) . . ?
C89 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
N6 C91 C90 122.4(3) . . ?
N6 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
N6 C92 C88 122.9(3) . . ?
N6 C92 C93 116.5(3) . . ?
C88 C92 C93 120.5(3) . . ?
N5 C93 C85 121.8(3) . . ?
N5 C93 C92 117.0(3) . . ?
C85 C93 C92 121.1(3) . . ?
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
Cu1 O24 1.9441(19) 1_565 ?
Cu1 O15 1.9611(19) . ?
Cu1 N5 1.996(2) . ?
Cu1 N6 2.008(2) . ?
Cu1 O7 2.410(2) 3_575 ?
Cu2 O9 1.955(2) . ?
Cu2 O17 1.957(2) . ?
Cu2 N3 2.001(2) . ?
Cu2 N4 2.009(3) . ?
Cu2 O3 2.355(2) . ?
Cu3 O1 1.925(2) . ?
Cu3 N1 1.992(3) . ?
Cu3 N2 2.007(3) . ?
Cu3 O6 2.164(4) 2_545 ?
N1 C58 1.325(4) . ?
N1 C69 1.354(4) . ?
N2 C67 1.329(5) . ?
N2 C68 1.352(4) . ?
N3 C70 1.320(4) . ?
N3 C81 1.361(4) . ?
N4 C79 1.323(4) . ?
N4 C80 1.353(4) . ?
N5 C82 1.323(4) . ?
N5 C93 1.360(4) . ?
N6 C91 1.320(4) . ?
N6 C92 1.356(4) . ?
O1 C1 1.268(4) . ?
O2 C1 1.235(4) . ?
O3 C8 1.213(4) . ?
O4 C8 1.298(4) . ?
O4 H4 0.8200 . ?
O5 C9 1.195(4) . ?
O6 C9 1.231(5) . ?
O6 Cu3 2.164(4) 2 ?
O7 C16 1.216(4) . ?
O7 Cu1 2.410(2) 3_575 ?
O8 C16 1.302(4) . ?
O8 H8 0.8200 . ?
O9 C20 1.256(4) . ?
O10 C20 1.221(4) . ?
O11 C27 1.183(5) . ?
O12 C27 1.286(5) . ?
O12 H12 0.8200 . ?
O13 C28 1.214(4) . ?
O14 C28 1.304(4) . ?
O14 H14 0.8200 . ?
O15 C35 1.256(3) . ?
O16 C35 1.246(3) . ?
O17 C39 1.294(4) . ?
O18 C39 1.195(4) . ?
O19 C46 1.314(4) . ?
O19 H19 0.83(5) . ?
O20 C46 1.200(4) . ?
O21 C47 1.202(4) . ?
O22 C47 1.304(4) . ?
O22 H22 0.8200 . ?
O23 C54 1.232(4) . ?
O24 C54 1.271(4) . ?
O24 Cu1 1.9441(19) 1_545 ?
O1W H1WA 0.849(19) . ?
O1W H1WB 0.870(19) . ?
C1 C2 1.517(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C18 1.538(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.494(4) . ?
C9 C10 1.501(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.398(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(4) . ?
C12 C18 1.549(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.496(4) . ?
C17 F3 1.322(5) . ?
C17 F1 1.339(4) . ?
C17 F2 1.341(4) . ?
C17 C18 1.548(5) . ?
C18 C19 1.543(5) . ?
C19 F6 1.321(5) . ?
C19 F4 1.338(4) . ?
C19 F5 1.342(4) . ?
C20 C21 1.501(4) . ?
C21 C22 1.380(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(5) . ?
C23 C37 1.538(4) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.552(6) . ?
C28 C29 1.489(4) . ?
C29 C30 1.389(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(4) . ?
C32 C37 1.547(4) . ?
C33 C34 1.394(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.503(4) . ?
C36 F7 1.333(6) . ?
C36 F9 1.334(4) . ?
C36 F8 1.339(4) . ?
C36 C37 1.543(6) . ?
C37 C38 1.547(6) . ?
C38 F12 1.311(6) . ?
C38 F11 1.338(5) . ?
C38 F10 1.342(4) . ?
C39 C40 1.514(4) . ?
C40 C41 1.392(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.398(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(5) . ?
C42 C56 1.547(4) . ?
C43 C44 1.374(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.490(4) . ?
C47 C48 1.506(5) . ?
C48 C49 1.391(5) . ?
C48 C53 1.391(4) . ?
C49 C50 1.374(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.387(4) . ?
C51 C56 1.546(5) . ?
C52 C53 1.397(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.517(4) . ?
C55 F13 1.321(5) . ?
C55 F14 1.335(5) . ?
C55 F15 1.341(4) . ?
C55 C56 1.554(5) . ?
C56 C57 1.542(5) . ?
C57 F18 1.323(5) . ?
C57 F16 1.334(4) . ?
C57 F17 1.339(4) . ?
C58 C59 1.396(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.360(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.405(6) . ?
C60 H60 0.9300 . ?
C61 C69 1.395(5) . ?
C61 C62 1.430(6) . ?
C62 C63 1.336(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.433(6) . ?
C63 H63 0.9300 . ?
C64 C68 1.399(4) . ?
C64 C65 1.407(6) . ?
C65 C66 1.334(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.390(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.424(5) . ?
C70 C71 1.399(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.344(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.405(5) . ?
C72 H72 0.9300 . ?
C73 C81 1.408(4) . ?
C73 C74 1.430(5) . ?
C74 C75 1.340(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.435(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.386(6) . ?
C76 C80 1.407(5) . ?
C77 C78 1.358(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.395(5) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.418(4) . ?
C82 C83 1.400(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.362(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.390(6) . ?
C84 H84 0.9300 . ?
C85 C93 1.406(4) . ?
C85 C86 1.442(6) . ?
C86 C87 1.327(7) . ?
C86 H86 0.9300 . ?
C87 C88 1.440(6) . ?
C87 H87 0.9300 . ?
C88 C89 1.397(6) . ?
C88 C92 1.401(4) . ?
C89 C90 1.359(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.402(5) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 C93 1.415(5) . ?
loop_
_geom_torsion_atom_site_label_1
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_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
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_geom_torsion_publ_flag
O1 Cu3 N1 C58 -9.1(3) . . . . ?
N2 Cu3 N1 C58 178.8(3) . . . . ?
O6 Cu3 N1 C58 88.8(3) 2_545 . . . ?
O1 Cu3 N1 C69 171.1(2) . . . . ?
N2 Cu3 N1 C69 -1.0(2) . . . . ?
O6 Cu3 N1 C69 -90.9(3) 2_545 . . . ?
O1 Cu3 N2 C67 117.9(7) . . . . ?
N1 Cu3 N2 C67 175.3(4) . . . . ?
O6 Cu3 N2 C67 -48.6(4) 2_545 . . . ?
O1 Cu3 N2 C68 -55.3(9) . . . . ?
N1 Cu3 N2 C68 2.1(2) . . . . ?
O6 Cu3 N2 C68 138.1(2) 2_545 . . . ?
O9 Cu2 N3 C70 143.2(9) . . . . ?
O17 Cu2 N3 C70 -9.5(3) . . . . ?
N4 Cu2 N3 C70 176.0(3) . . . . ?
O3 Cu2 N3 C70 -92.9(3) . . . . ?
O9 Cu2 N3 C81 -36.3(11) . . . . ?
O17 Cu2 N3 C81 171.1(2) . . . . ?
N4 Cu2 N3 C81 -3.5(2) . . . . ?
O3 Cu2 N3 C81 87.6(2) . . . . ?
O9 Cu2 N4 C79 -2.3(3) . . . . ?
O17 Cu2 N4 C79 100.3(10) . . . . ?
N3 Cu2 N4 C79 -179.1(3) . . . . ?
O3 Cu2 N4 C79 81.4(3) . . . . ?
O9 Cu2 N4 C80 -179.6(2) . . . . ?
O17 Cu2 N4 C80 -77.0(10) . . . . ?
N3 Cu2 N4 C80 3.6(2) . . . . ?
O3 Cu2 N4 C80 -95.9(2) . . . . ?
O24 Cu1 N5 C82 1.4(3) 1_565 . . . ?
O15 Cu1 N5 C82 117.2(7) . . . . ?
N6 Cu1 N5 C82 -179.9(3) . . . . ?
O7 Cu1 N5 C82 -97.4(3) 3_575 . . . ?
O24 Cu1 N5 C93 176.7(2) 1_565 . . . ?
O15 Cu1 N5 C93 -67.5(7) . . . . ?
N6 Cu1 N5 C93 -4.7(2) . . . . ?
O7 Cu1 N5 C93 77.9(2) 3_575 . . . ?
O24 Cu1 N6 C91 -170.0(8) 1_565 . . . ?
O15 Cu1 N6 C91 -9.3(3) . . . . ?
N5 Cu1 N6 C91 177.7(3) . . . . ?
O7 Cu1 N6 C91 89.5(3) 3_575 . . . ?
O24 Cu1 N6 C92 16.8(10) 1_565 . . . ?
O15 Cu1 N6 C92 177.5(2) . . . . ?
N5 Cu1 N6 C92 4.6(2) . . . . ?
O7 Cu1 N6 C92 -83.7(2) 3_575 . . . ?
N1 Cu3 O1 C1 -139.4(3) . . . . ?
N2 Cu3 O1 C1 -82.7(8) . . . . ?
O6 Cu3 O1 C1 83.9(3) 2_545 . . . ?
O9 Cu2 O3 C8 -64.7(3) . . . . ?
O17 Cu2 O3 C8 24.4(3) . . . . ?
N3 Cu2 O3 C8 120.2(3) . . . . ?
N4 Cu2 O3 C8 -157.4(3) . . . . ?
O17 Cu2 O9 C20 82.5(2) . . . . ?
N3 Cu2 O9 C20 -70.3(10) . . . . ?
N4 Cu2 O9 C20 -102.8(2) . . . . ?
O3 Cu2 O9 C20 165.0(2) . . . . ?
O24 Cu1 O15 C35 82.77(17) 1_565 . . . ?
N5 Cu1 O15 C35 -33.0(7) . . . . ?
N6 Cu1 O15 C35 -95.11(18) . . . . ?
O7 Cu1 O15 C35 -177.90(16) 3_575 . . . ?
O9 Cu2 O17 C39 -96.4(2) . . . . ?
N3 Cu2 O17 C39 80.9(2) . . . . ?
N4 Cu2 O17 C39 160.8(9) . . . . ?
O3 Cu2 O17 C39 179.9(2) . . . . ?
Cu3 O1 C1 O2 4.6(5) . . . . ?
Cu3 O1 C1 C2 -175.53(19) . . . . ?
O2 C1 C2 C3 -162.5(3) . . . . ?
O1 C1 C2 C3 17.6(4) . . . . ?
O2 C1 C2 C7 14.6(4) . . . . ?
O1 C1 C2 C7 -165.3(3) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 C18 177.7(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C18 C4 C5 C6 -177.1(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 171.9(3) . . . . ?
C3 C2 C7 C6 1.7(4) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C3 C2 C7 C8 -170.7(3) . . . . ?
C1 C2 C7 C8 12.1(4) . . . . ?
Cu2 O3 C8 O4 -21.2(5) . . . . ?
Cu2 O3 C8 C7 151.8(2) . . . . ?
C6 C7 C8 O3 -106.4(4) . . . . ?
C2 C7 C8 O3 66.2(4) . . . . ?
C6 C7 C8 O4 67.3(4) . . . . ?
C2 C7 C8 O4 -120.1(3) . . . . ?
Cu3 O6 C9 O5 -14.5(4) 2 . . . ?
Cu3 O6 C9 C10 158.2(2) 2 . . . ?
O5 C9 C10 C11 119.8(3) . . . . ?
O6 C9 C10 C11 -53.0(5) . . . . ?
O5 C9 C10 C15 -54.3(5) . . . . ?
O6 C9 C10 C15 132.8(4) . . . . ?
C15 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C12 -174.6(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C18 176.4(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C18 C12 C13 C14 -176.1(3) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C13 C14 C15 C16 178.9(3) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C9 C10 C15 C14 173.7(3) . . . . ?
C11 C10 C15 C16 -178.3(3) . . . . ?
C9 C10 C15 C16 -4.3(5) . . . . ?
Cu1 O7 C16 O8 68.0(3) 3_575 . . . ?
Cu1 O7 C16 C15 -112.8(2) 3_575 . . . ?
C14 C15 C16 O7 -32.4(4) . . . . ?
C10 C15 C16 O7 145.7(3) . . . . ?
C14 C15 C16 O8 146.9(3) . . . . ?
C10 C15 C16 O8 -35.1(4) . . . . ?
C3 C4 C18 C19 -102.0(4) . . . . ?
C5 C4 C18 C19 75.1(4) . . . . ?
C3 C4 C18 C17 17.7(4) . . . . ?
C5 C4 C18 C17 -165.2(3) . . . . ?
C3 C4 C18 C12 135.5(3) . . . . ?
C5 C4 C18 C12 -47.4(4) . . . . ?
F3 C17 C18 C4 51.2(4) . . . . ?
F1 C17 C18 C4 170.9(3) . . . . ?
F2 C17 C18 C4 -70.1(4) . . . . ?
F3 C17 C18 C19 169.8(3) . . . . ?
F1 C17 C18 C19 -70.5(4) . . . . ?
F2 C17 C18 C19 48.5(4) . . . . ?
F3 C17 C18 C12 -69.0(3) . . . . ?
F1 C17 C18 C12 50.7(4) . . . . ?
F2 C17 C18 C12 169.7(3) . . . . ?
C11 C12 C18 C4 138.6(3) . . . . ?
C13 C12 C18 C4 -45.2(4) . . . . ?
C11 C12 C18 C19 19.3(4) . . . . ?
C13 C12 C18 C19 -164.4(3) . . . . ?
C11 C12 C18 C17 -99.6(4) . . . . ?
C13 C12 C18 C17 76.6(4) . . . . ?
C4 C18 C19 F6 -69.1(3) . . . . ?
C17 C18 C19 F6 169.0(3) . . . . ?
C12 C18 C19 F6 51.9(4) . . . . ?
C4 C18 C19 F4 50.5(4) . . . . ?
C17 C18 C19 F4 -71.3(4) . . . . ?
C12 C18 C19 F4 171.5(3) . . . . ?
C4 C18 C19 F5 170.1(3) . . . . ?
C17 C18 C19 F5 48.3(4) . . . . ?
C12 C18 C19 F5 -68.9(4) . . . . ?
Cu2 O9 C20 O10 14.3(4) . . . . ?
Cu2 O9 C20 C21 -167.2(2) . . . . ?
O10 C20 C21 C22 156.7(3) . . . . ?
O9 C20 C21 C22 -21.8(4) . . . . ?
O10 C20 C21 C26 -22.4(5) . . . . ?
O9 C20 C21 C26 159.0(3) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
C20 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C37 175.2(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C37 C23 C24 C25 -177.3(3) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C24 C25 C26 C27 -175.9(4) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C20 C21 C26 C25 178.2(3) . . . . ?
C22 C21 C26 C27 173.8(3) . . . . ?
C20 C21 C26 C27 -7.0(5) . . . . ?
C25 C26 C27 O11 101.2(5) . . . . ?
C21 C26 C27 O11 -73.6(6) . . . . ?
C25 C26 C27 O12 -76.7(4) . . . . ?
C21 C26 C27 O12 108.5(4) . . . . ?
O13 C28 C29 C30 -21.2(4) . . . . ?
O14 C28 C29 C30 159.4(3) . . . . ?
O13 C28 C29 C34 157.6(3) . . . . ?
O14 C28 C29 C34 -21.8(4) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C32 C37 -178.3(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C37 C32 C33 C34 178.2(3) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C32 C33 C34 C35 -177.1(3) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
C28 C29 C34 C33 -179.6(3) . . . . ?
C30 C29 C34 C35 175.9(3) . . . . ?
C28 C29 C34 C35 -2.9(5) . . . . ?
Cu1 O15 C35 O16 12.8(3) . . . . ?
Cu1 O15 C35 C34 -159.12(18) . . . . ?
C33 C34 C35 O16 -62.7(3) . . . . ?
C29 C34 C35 O16 120.4(3) . . . . ?
C33 C34 C35 O15 109.6(3) . . . . ?
C29 C34 C35 O15 -67.2(4) . . . . ?
C22 C23 C37 C36 25.4(5) . . . . ?
C24 C23 C37 C36 -158.7(3) . . . . ?
C22 C23 C37 C32 143.4(3) . . . . ?
C24 C23 C37 C32 -40.7(4) . . . . ?
C22 C23 C37 C38 -95.5(4) . . . . ?
C24 C23 C37 C38 80.4(4) . . . . ?
F7 C36 C37 C23 50.0(4) . . . . ?
F9 C36 C37 C23 169.8(4) . . . . ?
F8 C36 C37 C23 -70.8(5) . . . . ?
F7 C36 C37 C32 -70.9(3) . . . . ?
F9 C36 C37 C32 48.9(5) . . . . ?
F8 C36 C37 C32 168.3(3) . . . . ?
F7 C36 C37 C38 168.4(3) . . . . ?
F9 C36 C37 C38 -71.8(5) . . . . ?
F8 C36 C37 C38 47.6(4) . . . . ?
C33 C32 C37 C23 137.3(3) . . . . ?
C31 C32 C37 C23 -45.2(4) . . . . ?
C33 C32 C37 C36 -100.3(4) . . . . ?
C31 C32 C37 C36 77.1(4) . . . . ?
C33 C32 C37 C38 19.5(5) . . . . ?
C31 C32 C37 C38 -163.0(3) . . . . ?
C23 C37 C38 F12 -67.8(3) . . . . ?
C36 C37 C38 F12 169.7(3) . . . . ?
C32 C37 C38 F12 52.6(4) . . . . ?
C23 C37 C38 F11 169.8(3) . . . . ?
C36 C37 C38 F11 47.4(4) . . . . ?
C32 C37 C38 F11 -69.7(4) . . . . ?
C23 C37 C38 F10 52.3(5) . . . . ?
C36 C37 C38 F10 -70.1(4) . . . . ?
C32 C37 C38 F10 172.7(4) . . . . ?
Cu2 O17 C39 O18 -20.5(5) . . . . ?
Cu2 O17 C39 C40 159.6(2) . . . . ?
O18 C39 C40 C41 121.7(4) . . . . ?
O17 C39 C40 C41 -58.4(4) . . . . ?
O18 C39 C40 C45 -55.2(5) . . . . ?
O17 C39 C40 C45 124.7(3) . . . . ?
C45 C40 C41 C42 -0.7(5) . . . . ?
C39 C40 C41 C42 -177.7(3) . . . . ?
C40 C41 C42 C43 3.0(5) . . . . ?
C40 C41 C42 C56 -177.4(3) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C56 C42 C43 C44 178.4(4) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C43 C44 C45 C40 3.8(6) . . . . ?
C43 C44 C45 C46 -170.6(4) . . . . ?
C41 C40 C45 C44 -2.7(5) . . . . ?
C39 C40 C45 C44 174.2(3) . . . . ?
C41 C40 C45 C46 171.3(3) . . . . ?
C39 C40 C45 C46 -11.8(5) . . . . ?
C44 C45 C46 O20 -36.2(5) . . . . ?
C40 C45 C46 O20 149.7(4) . . . . ?
C44 C45 C46 O19 139.4(3) . . . . ?
C40 C45 C46 O19 -34.7(5) . . . . ?
O21 C47 C48 C49 -89.1(4) . . . . ?
O22 C47 C48 C49 85.0(4) . . . . ?
O21 C47 C48 C53 85.4(5) . . . . ?
O22 C47 C48 C53 -100.4(4) . . . . ?
C53 C48 C49 C50 0.3(5) . . . . ?
C47 C48 C49 C50 175.2(3) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C49 C50 C51 C56 -178.6(3) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C56 C51 C52 C53 179.3(3) . . . . ?
C49 C48 C53 C52 0.5(5) . . . . ?
C47 C48 C53 C52 -174.0(3) . . . . ?
C49 C48 C53 C54 -179.7(3) . . . . ?
C47 C48 C53 C54 5.9(5) . . . . ?
C51 C52 C53 C48 -1.0(5) . . . . ?
C51 C52 C53 C54 179.2(3) . . . . ?
Cu1 O24 C54 O23 4.0(5) 1_545 . . . ?
Cu1 O24 C54 C53 -176.80(19) 1_545 . . . ?
C48 C53 C54 O23 2.1(5) . . . . ?
C52 C53 C54 O23 -178.1(3) . . . . ?
C48 C53 C54 O24 -177.2(3) . . . . ?
C52 C53 C54 O24 2.6(4) . . . . ?
C50 C51 C56 C57 -166.3(3) . . . . ?
C52 C51 C56 C57 15.1(5) . . . . ?
C50 C51 C56 C42 -47.8(4) . . . . ?
C52 C51 C56 C42 133.6(3) . . . . ?
C50 C51 C56 C55 74.3(4) . . . . ?
C52 C51 C56 C55 -104.3(4) . . . . ?
C43 C42 C56 C57 78.6(4) . . . . ?
C41 C42 C56 C57 -101.0(4) . . . . ?
C43 C42 C56 C51 -43.2(4) . . . . ?
C41 C42 C56 C51 137.2(3) . . . . ?
C43 C42 C56 C55 -161.6(4) . . . . ?
C41 C42 C56 C55 18.7(5) . . . . ?
F13 C55 C56 C57 169.2(3) . . . . ?
F14 C55 C56 C57 47.8(4) . . . . ?
F15 C55 C56 C57 -71.5(4) . . . . ?
F13 C55 C56 C51 -69.5(3) . . . . ?
F14 C55 C56 C51 169.0(3) . . . . ?
F15 C55 C56 C51 49.8(5) . . . . ?
F13 C55 C56 C42 50.9(4) . . . . ?
F14 C55 C56 C42 -70.6(4) . . . . ?
F15 C55 C56 C42 170.2(4) . . . . ?
C51 C56 C57 F18 51.1(4) . . . . ?
C42 C56 C57 F18 -69.2(4) . . . . ?
C55 C56 C57 F18 168.9(3) . . . . ?
C51 C56 C57 F16 170.9(3) . . . . ?
C42 C56 C57 F16 50.6(4) . . . . ?
C55 C56 C57 F16 -71.3(4) . . . . ?
C51 C56 C57 F17 -69.6(4) . . . . ?
C42 C56 C57 F17 170.1(3) . . . . ?
C55 C56 C57 F17 48.2(4) . . . . ?
C69 N1 C58 C59 0.3(5) . . . . ?
Cu3 N1 C58 C59 -179.5(3) . . . . ?
N1 C58 C59 C60 0.1(6) . . . . ?
C58 C59 C60 C61 -1.2(6) . . . . ?
C59 C60 C61 C69 1.8(6) . . . . ?
C59 C60 C61 C62 -178.1(4) . . . . ?
C69 C61 C62 C63 -1.0(6) . . . . ?
C60 C61 C62 C63 179.0(4) . . . . ?
C61 C62 C63 C64 1.3(7) . . . . ?
C62 C63 C64 C68 0.2(6) . . . . ?
C62 C63 C64 C65 -179.0(4) . . . . ?
C68 C64 C65 C66 0.0(6) . . . . ?
C63 C64 C65 C66 179.3(4) . . . . ?
C64 C65 C66 C67 1.6(7) . . . . ?
C68 N2 C67 C66 -0.5(6) . . . . ?
Cu3 N2 C67 C66 -173.3(3) . . . . ?
C65 C66 C67 N2 -1.4(7) . . . . ?
C67 N2 C68 C64 2.2(5) . . . . ?
Cu3 N2 C68 C64 176.3(3) . . . . ?
C67 N2 C68 C69 -177.0(3) . . . . ?
Cu3 N2 C68 C69 -2.9(4) . . . . ?
C65 C64 C68 N2 -2.0(5) . . . . ?
C63 C64 C68 N2 178.7(3) . . . . ?
C65 C64 C68 C69 177.2(3) . . . . ?
C63 C64 C68 C69 -2.1(5) . . . . ?
C58 N1 C69 C61 0.4(5) . . . . ?
Cu3 N1 C69 C61 -179.8(3) . . . . ?
C58 N1 C69 C68 179.8(3) . . . . ?
Cu3 N1 C69 C68 -0.3(3) . . . . ?
C60 C61 C69 N1 -1.4(5) . . . . ?
C62 C61 C69 N1 178.5(3) . . . . ?
C60 C61 C69 C68 179.2(3) . . . . ?
C62 C61 C69 C68 -0.9(5) . . . . ?
N2 C68 C69 N1 2.2(4) . . . . ?
C64 C68 C69 N1 -177.0(3) . . . . ?
N2 C68 C69 C61 -178.3(3) . . . . ?
C64 C68 C69 C61 2.5(5) . . . . ?
C81 N3 C70 C71 -0.7(5) . . . . ?
Cu2 N3 C70 C71 179.9(2) . . . . ?
N3 C70 C71 C72 -1.3(5) . . . . ?
C70 C71 C72 C73 2.0(6) . . . . ?
C71 C72 C73 C81 -0.9(5) . . . . ?
C71 C72 C73 C74 178.3(4) . . . . ?
C72 C73 C74 C75 -177.8(5) . . . . ?
C81 C73 C74 C75 1.4(7) . . . . ?
C73 C74 C75 C76 -0.4(8) . . . . ?
C74 C75 C76 C77 179.5(5) . . . . ?
C74 C75 C76 C80 -0.2(7) . . . . ?
C80 C76 C77 C78 0.9(6) . . . . ?
C75 C76 C77 C78 -178.9(4) . . . . ?
C76 C77 C78 C79 -0.4(6) . . . . ?
C80 N4 C79 C78 1.0(5) . . . . ?
Cu2 N4 C79 C78 -176.3(3) . . . . ?
C77 C78 C79 N4 -0.5(6) . . . . ?
C79 N4 C80 C76 -0.5(5) . . . . ?
Cu2 N4 C80 C76 177.2(3) . . . . ?
C79 N4 C80 C81 179.1(3) . . . . ?
Cu2 N4 C80 C81 -3.2(3) . . . . ?
C77 C76 C80 N4 -0.4(5) . . . . ?
C75 C76 C80 N4 179.4(4) . . . . ?
C77 C76 C80 C81 -180.0(3) . . . . ?
C75 C76 C80 C81 -0.2(5) . . . . ?
C70 N3 C81 C73 1.8(4) . . . . ?
Cu2 N3 C81 C73 -178.6(3) . . . . ?
C70 N3 C81 C80 -176.7(3) . . . . ?
Cu2 N3 C81 C80 2.8(3) . . . . ?
C72 C73 C81 N3 -1.0(5) . . . . ?
C74 C73 C81 N3 179.7(3) . . . . ?
C72 C73 C81 C80 177.4(3) . . . . ?
C74 C73 C81 C80 -1.9(5) . . . . ?
N4 C80 C81 N3 0.2(4) . . . . ?
C76 C80 C81 N3 179.9(3) . . . . ?
N4 C80 C81 C73 -178.3(3) . . . . ?
C76 C80 C81 C73 1.3(5) . . . . ?
C93 N5 C82 C83 -1.4(5) . . . . ?
Cu1 N5 C82 C83 173.5(3) . . . . ?
N5 C82 C83 C84 0.9(6) . . . . ?
C82 C83 C84 C85 0.3(6) . . . . ?
C83 C84 C85 C93 -0.9(6) . . . . ?
C83 C84 C85 C86 179.9(4) . . . . ?
C84 C85 C86 C87 178.8(5) . . . . ?
C93 C85 C86 C87 -0.3(7) . . . . ?
C85 C86 C87 C88 -0.4(8) . . . . ?
C86 C87 C88 C89 -178.0(5) . . . . ?
C86 C87 C88 C92 0.8(7) . . . . ?
C92 C88 C89 C90 -0.4(6) . . . . ?
C87 C88 C89 C90 178.4(4) . . . . ?
C88 C89 C90 C91 0.7(6) . . . . ?
C92 N6 C91 C90 -1.0(5) . . . . ?
Cu1 N6 C91 C90 -173.7(3) . . . . ?
C89 C90 C91 N6 0.0(6) . . . . ?
C91 N6 C92 C88 1.3(5) . . . . ?
Cu1 N6 C92 C88 175.2(3) . . . . ?
C91 N6 C92 C93 -177.7(3) . . . . ?
Cu1 N6 C92 C93 -3.7(3) . . . . ?
C89 C88 C92 N6 -0.6(5) . . . . ?
C87 C88 C92 N6 -179.5(3) . . . . ?
C89 C88 C92 C93 178.4(3) . . . . ?
C87 C88 C92 C93 -0.5(5) . . . . ?
C82 N5 C93 C85 0.8(5) . . . . ?
Cu1 N5 C93 C85 -175.0(3) . . . . ?
C82 N5 C93 C92 179.8(3) . . . . ?
Cu1 N5 C93 C92 4.1(3) . . . . ?
C84 C85 C93 N5 0.4(5) . . . . ?
C86 C85 C93 N5 179.6(3) . . . . ?
C84 C85 C93 C92 -178.6(3) . . . . ?
C86 C85 C93 C92 0.6(5) . . . . ?
N6 C92 C93 N5 -0.2(4) . . . . ?
C88 C92 C93 N5 -179.2(3) . . . . ?
N6 C92 C93 C85 178.8(3) . . . . ?
C88 C92 C93 C85 -0.2(5) . . . . ?
