#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:31:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179505 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340205.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_4340205
loop_
_publ_author_name
'Company, Anna'
'Gómez, Laura'
'López Valbuena, Josep Maria'
'Mas-Ballesté, Ruben'
'Benet-Buchholz, Jordi'
'Llobet, Antoni'
'Costas, Miquel'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Català d'Investigació Química (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Paīsos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_section_title
;
 Isomeric molecular rectangles resulting from self-assembly of dicopper
 complexes of macrocyclic ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2501
_journal_page_last               2508
_journal_paper_doi               10.1021/ic051759k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C90.67 H123 Cu4 F12 N17.33 O22 S4'
_chemical_formula_weight         2418.13
_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                105.424(3)
_cell_angle_beta                 100.280(3)
_cell_angle_gamma                93.037(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1376(15)
_cell_length_b                   16.701(2)
_cell_length_c                   26.734(3)
_cell_measurement_reflns_used    8782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     5532.4(11)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79963
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.598790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2505
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         37559
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1704P)²+10.5265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3046
_reflns_number_gt                23320
_reflns_number_total             37559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051759ksi20051011_104311.cif
_cod_data_source_block           lgl2p5cn_0m_3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5532.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340205
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.27592(3) -0.59753(3) -0.817726(15) 0.02410(9) Uani 1 1 d . . .
C1 C -0.1577(4) -0.5715(3) -0.89119(15) 0.0425(10) Uani 1 1 d . . .
H1A H -0.0978 -0.5478 -0.9017 0.064 Uiso 1 1 calc R . .
H1B H -0.2221 -0.5594 -0.9114 0.064 Uiso 1 1 calc R . .
H1C H -0.1566 -0.6320 -0.8984 0.064 Uiso 1 1 calc R . .
N1 N -0.1526(2) -0.5334(2) -0.83327(11) 0.0310(6) Uani 1 1 d . . .
O1 O -0.3442(2) -0.29768(17) -0.59069(9) 0.0305(5) Uani 1 1 d . . .
Cu2 Cu -0.23417(3) -0.35714(3) -0.565202(14) 0.02123(8) Uani 1 1 d . . .
N2 N -0.1675(2) -0.6512(2) -0.77950(11) 0.0271(6) Uani 1 1 d . . .
C2 C -0.0545(3) -0.5521(3) -0.80272(17) 0.0368(9) Uani 1 1 d . . .
H2A H -0.0371 -0.5117 -0.7671 0.044 Uiso 1 1 calc R . .
H2B H 0.0035 -0.5468 -0.8211 0.044 Uiso 1 1 calc R . .
O2 O -0.3384(3) -0.2322(2) -0.50600(11) 0.0462(8) Uani 1 1 d . . .
Cu3 Cu -0.79507(3) 0.04819(3) -0.679945(14) 0.02267(8) Uani 1 1 d . . .
N3 N -0.3766(2) -0.6954(2) -0.81509(12) 0.0323(7) Uani 1 1 d . . .
C3 C -0.0688(3) -0.6406(3) -0.79774(15) 0.0320(8) Uani 1 1 d . . .
H3A H -0.0713 -0.6816 -0.8324 0.038 Uiso 1 1 calc R . .
H3B H -0.0097 -0.6499 -0.7720 0.038 Uiso 1 1 calc R . .
O3 O -0.7048(2) 0.02506(19) -0.57386(10) 0.0349(6) Uani 1 1 d . . .
C4 C -0.1561(3) -0.6067(3) -0.72249(14) 0.0389(9) Uani 1 1 d . . .
H4A H -0.1119 -0.6360 -0.7012 0.058 Uiso 1 1 calc R . .
H4B H -0.2247 -0.6052 -0.7130 0.058 Uiso 1 1 calc R . .
H4C H -0.1240 -0.5495 -0.7157 0.058 Uiso 1 1 calc R . .
N4 N -0.3224(2) -0.4434(2) -0.54256(11) 0.0293(6) Uani 1 1 d . . .
O4 O -0.71386(19) -0.03506(16) -0.66020(9) 0.0266(5) Uani 1 1 d . . .
Cu4 Cu -0.82837(5) -0.18699(4) -0.932022(17) 0.05150(16) Uani 1 1 d . . .
C5 C -0.2048(3) -0.7400(3) -0.78969(17) 0.0370(8) Uani 1 1 d . . .
H5A H -0.1620 -0.7643 -0.7642 0.044 Uiso 1 1 calc R . .
H5B H -0.1993 -0.7715 -0.8260 0.044 Uiso 1 1 calc R . .
N5 N -0.1221(2) -0.43086(18) -0.55765(10) 0.0230(5) Uani 1 1 d . . .
O5 O -0.7429(2) -0.2615(2) -0.90424(10) 0.0444(8) Uani 1 1 d . . .
C6 C -0.3168(3) -0.7456(3) -0.78368(19) 0.0409(9) Uani 1 1 d . . .
H6A H -0.3474 -0.8047 -0.7964 0.049 Uiso 1 1 calc R . .
H6B H -0.3206 -0.7241 -0.7459 0.049 Uiso 1 1 calc R . .
N6 N -0.1138(2) -0.2699(2) -0.56474(11) 0.0283(6) Uani 1 1 d . . .
O6 O -0.7712(3) -0.3402(3) -0.98754(12) 0.0712(13) Uani 1 1 d . . .
C7 C -0.4090(4) -0.7493(3) -0.87097(19) 0.0517(13) Uani 1 1 d . . .
H7A H -0.4599 -0.7953 -0.8724 0.078 Uiso 1 1 calc R . .
H7B H -0.3480 -0.7720 -0.8836 0.078 Uiso 1 1 calc R . .
H7C H -0.4404 -0.7159 -0.8935 0.078 Uiso 1 1 calc R . .
N7 N -0.9373(2) 0.0023(2) -0.67112(11) 0.0280(6) Uani 1 1 d . . .
O7 O -0.4092(3) -0.6022(3) -0.92182(12) 0.0604(11) Uani 1 1 d . . .
C8 C -0.4741(3) -0.6713(3) -0.79538(16) 0.0360(9) Uani 1 1 d . . .
H8A H -0.5193 -0.7229 -0.7994 0.043 Uiso 1 1 calc R . .
H8B H -0.5120 -0.6400 -0.8181 0.043 Uiso 1 1 calc R . .
N8 N -0.8757(3) 0.1185(2) -0.71941(11) 0.0317(6) Uani 1 1 d . . .
O8 O -0.3800(2) -0.52896(19) -0.83688(10) 0.0341(6) Uani 1 1 d . . .
C9 C -0.4568(2) -0.6190(3) -0.73847(14) 0.0324(8) Uani 1 1 d . . .
N9 N -0.6684(3) 0.1318(2) -0.67436(12) 0.0308(6) Uani 1 1 d . . .
C10 C -0.4410(3) -0.5321(3) -0.72466(15) 0.0320(8) Uani 1 1 d . . .
H10A H -0.4379 -0.5049 -0.7514 0.038 Uiso 1 1 calc R . .
N10 N -0.7045(4) -0.1189(3) -0.94702(14) 0.0612(13) Uani 1 1 d . . .
C11 C -0.4295(3) -0.4844(3) -0.67214(14) 0.0326(8) Uani 1 1 d . . .
H11A H -0.4183 -0.4253 -0.6635 0.039 Uiso 1 1 calc R . .
N11 N -0.9083(4) -0.0924(3) -0.94195(13) 0.0755(15) Uani 1 1 d . . .
C12 C -0.4343(3) -0.5233(3) -0.63215(15) 0.0312(8) Uani 1 1 d . . .
N12 N -0.9743(4) -0.2501(4) -0.94025(13) 0.0644(14) Uani 1 1 d . . .
C13 C -0.4494(3) -0.6107(3) -0.64568(17) 0.0366(8) Uani 1 1 d . . .
H13A H -0.4514 -0.6380 -0.6188 0.044 Uiso 1 1 calc R . .
C14 C -0.4616(3) -0.6577(3) -0.69807(17) 0.0385(9) Uani 1 1 d . . .
H14A H -0.4733 -0.7168 -0.7068 0.046 Uiso 1 1 calc R . .
C15 C -0.4298(3) -0.4737(3) -0.57528(15) 0.0342(8) Uani 1 1 d . . .
H15A H -0.4690 -0.4247 -0.5754 0.041 Uiso 1 1 calc R . .
H15B H -0.4658 -0.5090 -0.5579 0.041 Uiso 1 1 calc R . .
C16 C -0.3343(3) -0.4029(3) -0.48714(15) 0.0370(9) Uani 1 1 d . . .
H16A H -0.3689 -0.4438 -0.4736 0.055 Uiso 1 1 calc R . .
H16B H -0.3763 -0.3561 -0.4869 0.055 Uiso 1 1 calc R . .
H16C H -0.2656 -0.3823 -0.4646 0.055 Uiso 1 1 calc R . .
C17 C -0.2602(3) -0.5165(3) -0.54148(15) 0.0319(7) Uani 1 1 d . . .
H17A H -0.2731 -0.5568 -0.5771 0.038 Uiso 1 1 calc R . .
H17B H -0.2813 -0.5454 -0.5165 0.038 Uiso 1 1 calc R . .
C18 C -0.1462(3) -0.4844(2) -0.52417(13) 0.0285(7) Uani 1 1 d . . .
H18A H -0.1309 -0.4517 -0.4864 0.034 Uiso 1 1 calc R . .
H18B H -0.1032 -0.5318 -0.5284 0.034 Uiso 1 1 calc R . .
C19 C -0.1201(3) -0.4834(2) -0.61156(13) 0.0291(7) Uani 1 1 d . . .
H19A H -0.0681 -0.5229 -0.6095 0.044 Uiso 1 1 calc R . .
H19B H -0.1022 -0.4477 -0.6332 0.044 Uiso 1 1 calc R . .
H19C H -0.1889 -0.5142 -0.6278 0.044 Uiso 1 1 calc R . .
C20 C -0.0203(3) -0.3774(2) -0.53444(13) 0.0285(7) Uani 1 1 d . . .
H20A H 0.0381 -0.4119 -0.5393 0.034 Uiso 1 1 calc R . .
H20B H -0.0152 -0.3518 -0.4960 0.034 Uiso 1 1 calc R . .
C21 C -0.0153(3) -0.3102(3) -0.56240(15) 0.0338(8) Uani 1 1 d . . .
H21A H 0.0441 -0.2677 -0.5432 0.041 Uiso 1 1 calc R . .
H21B H -0.0042 -0.3350 -0.5988 0.041 Uiso 1 1 calc R . .
C22 C -0.1061(4) -0.2038(3) -0.51364(14) 0.0387(9) Uani 1 1 d . . .
H22A H -0.0468 -0.1624 -0.5088 0.058 Uiso 1 1 calc R . .
H22B H -0.0961 -0.2292 -0.4843 0.058 Uiso 1 1 calc R . .
H22C H -0.1702 -0.1763 -0.5143 0.058 Uiso 1 1 calc R . .
C23 C -0.1294(3) -0.2284(2) -0.60869(14) 0.0345(8) Uani 1 1 d . . .
H23A H -0.0714 -0.1841 -0.6016 0.041 Uiso 1 1 calc R . .
H23B H -0.1946 -0.2014 -0.6085 0.041 Uiso 1 1 calc R . .
C24 C -0.1349(3) -0.2878(2) -0.66334(13) 0.0320(8) Uani 1 1 d . . .
C25 C -0.2295(3) -0.3311(3) -0.69309(13) 0.0324(8) Uani 1 1 d . . .
H25A H -0.2904 -0.3261 -0.6784 0.039 Uiso 1 1 calc R . .
C26 C -0.2348(3) -0.3818(3) -0.74448(14) 0.0326(8) Uani 1 1 d . . .
H26A H -0.2997 -0.4107 -0.7645 0.039 Uiso 1 1 calc R . .
C27 C -0.1464(3) -0.3909(2) -0.76714(14) 0.0325(7) Uani 1 1 d . . .
C28 C -0.0526(4) -0.3480(3) -0.73669(17) 0.0420(10) Uani 1 1 d . . .
H28A H 0.0086 -0.3535 -0.7510 0.050 Uiso 1 1 calc R . .
C29 C -0.0470(3) -0.2972(3) -0.68575(16) 0.0386(9) Uani 1 1 d . . .
H29A H 0.0180 -0.2684 -0.6658 0.046 Uiso 1 1 calc R . .
C30 C -0.1527(4) -0.4407(3) -0.82415(14) 0.0374(9) Uani 1 1 d . . .
H30A H -0.2171 -0.4299 -0.8459 0.045 Uiso 1 1 calc R . .
H30B H -0.0931 -0.4199 -0.8369 0.045 Uiso 1 1 calc R . .
C31 C -0.3743(3) -0.2439(3) -0.55348(14) 0.0330(8) Uani 1 1 d . . .
C32 C -0.4565(3) -0.1919(2) -0.57065(13) 0.0305(7) Uani 1 1 d . . .
C33 C -0.4924(3) -0.1962(3) -0.62361(13) 0.0350(8) Uani 1 1 d . . .
H33A H -0.4672 -0.2347 -0.6505 0.042 Uiso 1 1 calc R . .
C34 C -0.5658(3) -0.1439(3) -0.63730(13) 0.0327(8) Uani 1 1 d . . .
H34A H -0.5896 -0.1467 -0.6735 0.039 Uiso 1 1 calc R . .
C35 C -0.6042(3) -0.0878(2) -0.59819(12) 0.0262(6) Uani 1 1 d . . .
C36 C -0.5691(3) -0.0854(3) -0.54536(14) 0.0398(9) Uani 1 1 d . . .
H36A H -0.5957 -0.0481 -0.5185 0.048 Uiso 1 1 calc R . .
C37 C -0.4959(4) -0.1365(3) -0.53150(14) 0.0433(10) Uani 1 1 d . . .
H37A H -0.4726 -0.1339 -0.4953 0.052 Uiso 1 1 calc R . .
C38 C -0.6803(3) -0.0282(2) -0.61047(12) 0.0257(6) Uani 1 1 d . . .
C39 C -0.9406(3) 0.0400(3) -0.61433(14) 0.0347(8) Uani 1 1 d . . .
H39A H -1.0099 0.0261 -0.6082 0.052 Uiso 1 1 calc R . .
H39B H -0.9258 0.1009 -0.6054 0.052 Uiso 1 1 calc R . .
H39C H -0.8883 0.0180 -0.5920 0.052 Uiso 1 1 calc R . .
C40 C -1.0194(3) 0.0358(3) -0.70456(16) 0.0377(9) Uani 1 1 d . . .
H40A H -1.0837 0.0384 -0.6899 0.045 Uiso 1 1 calc R . .
H40B H -1.0362 -0.0017 -0.7411 0.045 Uiso 1 1 calc R . .
C41 C -0.9798(3) 0.1221(3) -0.70505(16) 0.0359(8) Uani 1 1 d . . .
H41A H -1.0284 0.1413 -0.7312 0.043 Uiso 1 1 calc R . .
H41B H -0.9747 0.1619 -0.6697 0.043 Uiso 1 1 calc R . .
C42 C -0.8859(4) 0.0778(3) -0.77663(15) 0.0453(11) Uani 1 1 d . . .
H42A H -0.9257 0.1108 -0.7970 0.068 Uiso 1 1 calc R . .
H42B H -0.9222 0.0215 -0.7856 0.068 Uiso 1 1 calc R . .
H42C H -0.8166 0.0741 -0.7853 0.068 Uiso 1 1 calc R . .
C43 C -0.8169(3) 0.2027(3) -0.70411(17) 0.0394(9) Uani 1 1 d . . .
H43A H -0.8238 0.2342 -0.6681 0.047 Uiso 1 1 calc R . .
H43B H -0.8445 0.2343 -0.7291 0.047 Uiso 1 1 calc R . .
C44 C -0.7036(3) 0.1912(3) -0.70547(16) 0.0373(8) Uani 1 1 d . . .
H44A H -0.6954 0.1688 -0.7426 0.045 Uiso 1 1 calc R . .
H44B H -0.6606 0.2456 -0.6901 0.045 Uiso 1 1 calc R . .
C45 C -0.6401(4) 0.1783(3) -0.61671(15) 0.0386(9) Uani 1 1 d . . .
H45A H -0.5849 0.2234 -0.6112 0.058 Uiso 1 1 calc R . .
H45B H -0.6154 0.1399 -0.5962 0.058 Uiso 1 1 calc R . .
H45C H -0.7014 0.2019 -0.6050 0.058 Uiso 1 1 calc R . .
C46 C -0.5733(3) 0.0948(3) -0.69026(15) 0.0340(8) Uani 1 1 d . . .
H46A H -0.5086 0.1027 -0.6661 0.041 Uiso 1 1 calc R . .
C47 C -0.5881(3) 0.0438(3) -0.74780(15) 0.0345(8) Uani 1 1 d . . .
C48 C -0.6309(3) -0.0389(3) -0.76448(13) 0.0325(8) Uani 1 1 d . . .
H48A H -0.6562 -0.0629 -0.7400 0.039 Uiso 1 1 calc R . .
C49 C -0.6376(3) -0.0877(3) -0.81665(14) 0.0363(8) Uani 1 1 d . . .
H49A H -0.6661 -0.1446 -0.8273 0.044 Uiso 1 1 calc R . .
C50 C -0.6017(4) -0.0517(3) -0.85291(16) 0.0459(10) Uani 1 1 d . . .
C51 C -0.5610(5) 0.0300(4) -0.83690(19) 0.0581(13) Uani 1 1 d . . .
H51A H -0.5364 0.0543 -0.8614 0.070 Uiso 1 1 calc R . .
C52 C -0.5551(4) 0.0776(3) -0.78563(18) 0.0479(11) Uani 1 1 d . . .
H52A H -0.5280 0.1347 -0.7756 0.057 Uiso 1 1 calc R . .
C53 C -0.6027(5) -0.1052(4) -0.90906(17) 0.0569(13) Uani 1 1 d . . .
H53A H -0.5501 -0.0784 -0.9235 0.068 Uiso 1 1 calc R . .
H53B H -0.5809 -0.1603 -0.9072 0.068 Uiso 1 1 calc R . .
C54 C -0.6876(6) -0.1694(5) -1.00008(18) 0.077(2) Uani 1 1 d . . .
H54A H -0.6392 -0.1366 -1.0129 0.115 Uiso 1 1 calc R . .
H54B H -0.7542 -0.1835 -1.0254 0.115 Uiso 1 1 calc R . .
H54C H -0.6583 -0.2208 -0.9965 0.115 Uiso 1 1 calc R . .
C55 C -0.7421(6) -0.0387(4) -0.9523(2) 0.0746(19) Uani 1 1 d . . .
H55A H -0.7054 -0.0182 -0.9765 0.090 Uiso 1 1 calc R . .
H55B H -0.7252 0.0034 -0.9172 0.090 Uiso 1 1 calc R . .
C56 C -0.8581(6) -0.0476(4) -0.97332(18) 0.077(2) Uani 1 1 d . . .
H56A H -0.8833 0.0081 -0.9697 0.093 Uiso 1 1 calc R . .
H56B H -0.8746 -0.0795 -1.0112 0.093 Uiso 1 1 calc R . .
C57 C -0.9045(7) -0.0351(5) -0.88817(18) 0.097(2) Uani 1 1 d . . .
H57A H -0.9470 0.0105 -0.8911 0.146 Uiso 1 1 calc R . .
H57B H -0.8324 -0.0121 -0.8719 0.146 Uiso 1 1 calc R . .
H57C H -0.9317 -0.0662 -0.8662 0.146 Uiso 1 1 calc R . .
C58 C -1.0168(5) -0.1280(5) -0.96907(19) 0.083(2) Uani 1 1 d . . .
H58A H -1.0189 -0.1561 -1.0069 0.099 Uiso 1 1 calc R . .
H58B H -1.0631 -0.0828 -0.9669 0.099 Uiso 1 1 calc R . .
C59 C -1.0530(5) -0.1898(5) -0.9423(2) 0.085(2) Uani 1 1 d . . .
H59A H -1.0608 -0.1604 -0.9060 0.102 Uiso 1 1 calc R . .
H59B H -1.1213 -0.2196 -0.9624 0.102 Uiso 1 1 calc R . .
C60 C -0.9949(6) -0.3147(6) -0.9930(2) 0.102(3) Uani 1 1 d . . .
H60A H -1.0628 -0.3464 -0.9986 0.153 Uiso 1 1 calc R . .
H60B H -0.9406 -0.3527 -0.9939 0.153 Uiso 1 1 calc R . .
H60C H -0.9948 -0.2870 -1.0211 0.153 Uiso 1 1 calc R . .
C61 C -0.9881(4) -0.2961(4) -0.89925(17) 0.0571(15) Uani 1 1 d . . .
H61A H -1.0577 -0.3284 -0.9101 0.069 Uiso 1 1 calc R . .
H61B H -0.9355 -0.3363 -0.8989 0.069 Uiso 1 1 calc R . .
C62 C -0.9778(3) -0.2391(3) -0.84387(15) 0.0415(10) Uani 1 1 d . . .
C63 C -0.8812(3) -0.2117(3) -0.81019(15) 0.0374(9) Uani 1 1 d . . .
H63A H -0.8197 -0.2269 -0.8228 0.045 Uiso 1 1 calc R . .
C64 C -0.8733(3) -0.1625(3) -0.75863(14) 0.0316(7) Uani 1 1 d . . .
H64A H -0.8067 -0.1441 -0.7364 0.038 Uiso 1 1 calc R . .
C65 C -0.9623(3) -0.1399(2) -0.73921(13) 0.0299(7) Uani 1 1 d . . .
C66 C -1.0588(3) -0.1689(3) -0.77240(15) 0.0387(9) Uani 1 1 d . . .
H66A H -1.1202 -0.1542 -0.7596 0.046 Uiso 1 1 calc R . .
C67 C -1.0672(3) -0.2190(3) -0.82399(16) 0.0444(11) Uani 1 1 d . . .
H67A H -1.1339 -0.2395 -0.8457 0.053 Uiso 1 1 calc R . .
C68 C -0.9573(3) -0.0905(2) -0.68204(13) 0.0303(7) Uani 1 1 d . . .
H68A H -1.0239 -0.1034 -0.6720 0.036 Uiso 1 1 calc R . .
H68B H -0.9016 -0.1095 -0.6591 0.036 Uiso 1 1 calc R . .
C69 C -0.7295(4) -0.3261(3) -0.94059(15) 0.0512(12) Uani 1 1 d . . .
C70 C -0.6527(4) -0.3826(4) -0.92408(15) 0.0549(13) Uani 1 1 d . . .
C71 C -0.6026(3) -0.3697(3) -0.87234(14) 0.0405(10) Uani 1 1 d . . .
H71A H -0.6183 -0.3249 -0.8454 0.049 Uiso 1 1 calc R . .
C72 C -0.5293(3) -0.4216(3) -0.85909(14) 0.0422(10) Uani 1 1 d . . .
H72A H -0.4946 -0.4114 -0.8233 0.051 Uiso 1 1 calc R . .
C73 C -0.5065(4) -0.4875(3) -0.89742(15) 0.0468(11) Uani 1 1 d . . .
C74 C -0.5593(7) -0.5021(5) -0.94861(19) 0.127(3) Uani 1 1 d . . .
H74A H -0.5476 -0.5495 -0.9750 0.152 Uiso 1 1 calc R . .
C75 C -0.6295(7) -0.4490(5) -0.9625(2) 0.128(3) Uani 1 1 d . . .
H75A H -0.6619 -0.4581 -0.9986 0.154 Uiso 1 1 calc R . .
C76 C -0.4266(3) -0.5451(3) -0.88569(14) 0.0409(10) Uani 1 1 d . . .
S1X S -0.85869(7) -0.52611(7) -0.64765(4) 0.03302(19) Uani 1 1 d . . .
O1X O -0.8373(2) -0.4897(2) -0.59156(12) 0.0424(7) Uani 1 1 d . . .
C1X C -0.7300(3) -0.5454(4) -0.66197(19) 0.0462(11) Uani 1 1 d . . .
F1X F -0.6868(2) -0.5969(2) -0.63531(13) 0.0568(8) Uani 1 1 d . . .
O2X O -0.9130(2) -0.6102(2) -0.66482(13) 0.0458(8) Uani 1 1 d . . .
F2X F -0.7341(3) -0.5819(3) -0.71267(13) 0.0802(12) Uani 1 1 d . . .
O3X O -0.8960(3) -0.4721(3) -0.67896(14) 0.0524(8) Uani 1 1 d . . .
F3X F -0.6672(2) -0.4746(3) -0.64779(17) 0.0713(10) Uani 1 1 d . . .
S1Z S -0.7665(4) -0.0172(2) -1.11151(17) 0.1390(14) Uani 0.813(3) 1 d PD A 1
O1Z O -0.6828(7) -0.0750(5) -1.1048(2) 0.103(2) Uani 0.813(3) 1 d PD A 1
O2Z O -0.7684(7) 0.0479(6) -1.0658(2) 0.117(3) Uani 0.813(3) 1 d PD A 1
O3Z O -0.8663(7) -0.0665(7) -1.1286(6) 0.192(5) Uani 0.813(3) 1 d PD A 1
C1Z C -0.7558(13) 0.0111(8) -1.1575(7) 0.435(9) Uani 0.813(3) 1 d PD A 1
F1Z F -0.6528(6) 0.0679(6) -1.1470(3) 0.138(3) Uani 0.813(3) 1 d PD A 1
F2Z F -0.7302(7) -0.0375(5) -1.2029(2) 0.126(3) Uani 0.813(3) 1 d PD A 1
F3Z F -0.8200(7) 0.0642(5) -1.1722(3) 0.143(3) Uani 0.813(3) 1 d PD A 1
S1Z' S -0.7723(7) -0.0344(7) -1.1093(4) 0.050 Uiso 0.187(3) 1 d PD A 2
O1Z' O -0.6339(14) -0.0156(14) -1.0793(8) 0.050 Uiso 0.187(3) 1 d PD A 2
O2Z' O -0.7009(15) 0.0433(13) -1.0937(7) 0.050 Uiso 0.187(3) 1 d PD A 2
O3Z' O -0.8093(17) -0.0185(15) -1.1449(8) 0.050 Uiso 0.187(3) 1 d PD A 2
C1Z' C -0.7417(19) 0.0210(17) -1.1596(10) 0.050 Uiso 0.187(3) 1 d PD A 2
F1Z' F -0.6398(15) 0.0787(13) -1.1226(7) 0.050 Uiso 0.187(3) 1 d PD A 2
F2Z' F -0.7892(12) -0.0730(11) -1.1905(6) 0.050 Uiso 0.187(3) 1 d PD A 2
F3Z' F -0.8640(13) 0.0361(12) -1.1601(7) 0.050 Uiso 0.187(3) 1 d PD A 2
C1T C -0.2304(7) -0.3154(5) -1.1267(5) 0.122(4) Uani 1 1 d D . .
S1T S -0.2378(4) -0.2137(3) -1.1216(2) 0.0644(13) Uani 0.510(5) 1 d PD B 1
O1T O -0.3408(8) -0.1875(9) -1.1041(6) 0.130(6) Uani 0.510(5) 1 d PD B 1
O2T O -0.1888(18) -0.1803(12) -1.0676(9) 0.410(16) Uani 0.510(5) 1 d PD B 1
O3T O -0.2648(15) -0.2291(11) -1.1822(4) 0.142(6) Uani 0.510(5) 1 d PD B 1
F1T F -0.2920(4) -0.3725(4) -1.1683(3) 0.074(2) Uani 0.510(5) 1 d PD B 1
F2T F -0.1346(9) -0.282(2) -1.1291(8) 0.73(3) Uani 0.510(5) 1 d PD B 1
F3T F -0.2158(13) -0.3172(11) -1.0755(5) 0.187(7) Uani 0.510(5) 1 d PD B 1
S1T' S -0.2178(3) -0.2137(3) -1.13055(15) 0.0487(10) Uani 0.490(5) 1 d PD B 2
O1T' O -0.3011(15) -0.2151(11) -1.0939(7) 0.161(8) Uani 0.490(5) 1 d PD B 2
O2T' O -0.1474(7) -0.1589(9) -1.1001(6) 0.131(6) Uani 0.490(5) 1 d PD B 2
O3T' O -0.2998(9) -0.1935(9) -1.1638(8) 0.129(6) Uani 0.490(5) 1 d PD B 2
F1T' F -0.281(5) -0.308(5) -1.1780(15) 0.53(4) Uiso 0.490(5) 1 d PD B 2
F2T' F -0.1373(6) -0.3431(6) -1.1434(7) 0.162(8) Uani 0.490(5) 1 d PD B 2
F3T' F -0.3288(8) -0.3102(9) -1.1003(5) 0.138(5) Uani 0.490(5) 1 d PD B 2
S1V S -0.2211(2) -0.7727(2) -0.63162(10) 0.1018(7) Uani 1 1 d . . .
O1V O -0.1825(6) -0.7092(9) -0.6141(4) 0.289(7) Uani 1 1 d . . .
F1V F -0.3622(5) -0.7450(7) -0.5798(5) 0.268(4) Uani 1 1 d . . .
C1V C -0.2771(8) -0.7810(8) -0.5791(4) 0.119(4) Uani 1 1 d . . .
O2V O -0.3148(6) -0.8142(6) -0.6760(3) 0.147(3) Uani 1 1 d . . .
F2V F -0.2140(7) -0.7513(8) -0.5352(3) 0.207(5) Uani 1 1 d . . .
F3V F -0.3127(9) -0.8563(6) -0.5816(4) 0.215(4) Uani 1 1 d . . .
O3V O -0.1363(10) -0.8245(11) -0.6262(6) 0.315(9) Uani 1 1 d . . .
O1W O -1.0695(3) 0.2009(3) -0.90641(15) 0.0633(12) Uani 1 1 d . . .
O2W O -0.9336(5) -0.7009(3) -0.59132(14) 0.0755(14) Uani 1 1 d . . .
C1A C -0.8333(8) -0.0703(9) -0.5151(6) 0.089(3) Uani 0.50 1 d P . .
N1A N -0.8606(9) -0.1342(9) -0.5569(7) 0.162(5) Uani 0.50 1 d P . .
C2A C -0.7999(18) 0.0015(7) -0.4709(4) 0.156(7) Uani 0.50 1 d P . .
H2AA H -0.7247 0.0153 -0.4659 0.234 Uiso 0.50 1 calc PR . .
H2AB H -0.8161 -0.0102 -0.4390 0.234 Uiso 0.50 1 calc PR . .
H2AC H -0.8360 0.0487 -0.4774 0.234 Uiso 0.50 1 calc PR . .
N1E N -0.2343(7) -0.0958(5) -0.6732(3) 0.097(2) Uani 1 1 d . . .
C1E C -0.2955(9) -0.0922(14) -0.6976(6) 0.241(7) Uani 1 1 d . . .
C2E C -0.3499(18) -0.0195(13) -0.7166(11) 0.38(2) Uani 1 1 d . . .
H2EA H -0.4129 -0.0435 -0.7434 0.570 Uiso 1 1 calc R . .
H2EB H -0.3018 0.0094 -0.7318 0.570 Uiso 1 1 calc R . .
H2EC H -0.3685 0.0202 -0.6862 0.570 Uiso 1 1 calc R . .
N1C N -1.2771(6) -0.3413(7) -0.9304(3) 0.129(4) Uani 1 1 d . . .
C1C C -1.3403(6) -0.3108(8) -0.9485(3) 0.102(3) Uani 1 1 d . . .
C2C C -1.4182(11) -0.2673(12) -0.9747(6) 0.254(10) Uani 1 1 d . . .
H2CA H -1.3852 -0.2366 -0.9952 0.382 Uiso 1 1 calc R . .
H2CB H -1.4471 -0.2281 -0.9479 0.382 Uiso 1 1 calc R . .
H2CC H -1.4741 -0.3082 -0.9985 0.382 Uiso 1 1 calc R . .
N1B N -0.5866(8) -0.3492(8) -0.5038(7) 0.215(5) Uani 1 1 d . . .
C1B C -0.6473(8) -0.3248(8) -0.5374(8) 0.181(6) Uani 1 1 d . . .
C2B C -0.7180(8) -0.2956(7) -0.5778(7) 0.177(7) Uani 1 1 d . . .
H2BA H -0.7375 -0.2404 -0.5611 0.265 Uiso 1 1 calc R . .
H2BB H -0.7807 -0.3352 -0.5924 0.265 Uiso 1 1 calc R . .
H2BC H -0.6820 -0.2919 -0.6063 0.265 Uiso 1 1 calc R . .
C1D C 0.2077(10) -0.4182(10) -0.7977(7) 0.115(9) Uani 0.33 1 d PD . .
N1D N 0.1401(8) -0.4326(8) -0.8339(6) 0.053(3) Uani 0.33 1 d PD . .
C2D C 0.3035(16) -0.3857(17) -0.7530(5) 0.159(9) Uani 0.33 1 d PD . .
H2D1 H 0.3517 -0.4275 -0.7493 0.238 Uiso 0.33 1 d PR . .
H2D2 H 0.2830 -0.3619 -0.7191 0.238 Uiso 0.33 1 d PR . .
H2D3 H 0.3376 -0.3412 -0.7638 0.238 Uiso 0.33 1 d PR . .
C1F C -0.4141(12) -0.2156(15) -0.7705(6) 0.291(7) Uani 1 1 d . . .
N1F N -0.4962(12) -0.2437(11) -0.7538(4) 0.209(8) Uani 1 1 d . . .
C2F C -0.3572(12) -0.2395(11) -0.8122(8) 0.191(8) Uani 1 1 d . . .
H2F1 H -0.3093 -0.1919 -0.8113 0.286 Uiso 1 1 calc R . .
H2F2 H -0.4059 -0.2571 -0.8464 0.286 Uiso 1 1 calc R . .
H2F3 H -0.3176 -0.2859 -0.8074 0.286 Uiso 1 1 calc R . .
N1G N -0.3844(13) -0.1359(11) -1.0097(6) 0.104(5) Uiso 0.50 1 d PD . .
C1G C -0.435(2) -0.0914(16) -1.0292(11) 0.164(11) Uiso 0.50 1 d PD . .
C2G C -0.514(2) -0.0236(17) -1.0261(10) 0.152(10) Uiso 0.50 1 d PD . .
H2GA H -0.5304 -0.0079 -1.0584 0.229 Uiso 0.50 1 d PR . .
H2GB H -0.5771 -0.0454 -1.0185 0.229 Uiso 0.50 1 d PR . .
H2GC H -0.4829 0.0245 -0.9976 0.229 Uiso 0.50 1 d PR . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O8 Cu1 N2 165.62(11) .
O8 Cu1 N1 96.94(14) .
N2 Cu1 N1 85.26(13) .
O8 Cu1 N3 97.05(14) .
N2 Cu1 N3 84.46(13) .
N1 Cu1 N3 160.76(13) .
C2 N1 C1 109.2(3) .
C2 N1 C30 110.0(3) .
C1 N1 C30 107.5(3) .
C2 N1 Cu1 108.2(3) .
C1 N1 Cu1 103.6(3) .
C30 N1 Cu1 118.0(3) .
C31 O1 Cu2 113.4(2) .
O1 Cu2 N5 165.97(11) .
O1 Cu2 N4 98.94(13) .
N5 Cu2 N4 84.67(12) .
O1 Cu2 N6 95.20(13) .
N5 Cu2 N6 84.56(13) .
N4 Cu2 N6 161.25(11) .
C5 N2 C3 112.0(3) .
C5 N2 C4 110.4(3) .
C3 N2 C4 110.9(3) .
C5 N2 Cu1 108.6(2) .
C3 N2 Cu1 109.0(2) .
C4 N2 Cu1 105.7(2) .
N1 C2 C3 109.4(3) .
O4 Cu3 N8 165.07(11) .
O4 Cu3 N7 98.30(12) .
N8 Cu3 N7 85.72(14) .
O4 Cu3 N9 95.30(12) .
N8 Cu3 N9 84.75(14) .
N7 Cu3 N9 160.33(13) .
C6 N3 C7 107.6(4) .
C6 N3 C8 111.6(3) .
C7 N3 C8 107.3(3) .
C6 N3 Cu1 108.3(2) .
C7 N3 Cu1 105.9(3) .
C8 N3 Cu1 115.7(3) .
N2 C3 C2 108.4(3) .
C16 N4 C15 107.2(3) .
C16 N4 C17 107.8(3) .
C15 N4 C17 110.0(3) .
C16 N4 Cu2 107.1(3) .
C15 N4 Cu2 116.9(2) .
C17 N4 Cu2 107.4(2) .
C38 O4 Cu3 119.3(2) .
O5 Cu4 N11 165.59(14) .
O5 Cu4 N12 99.11(18) .
N11 Cu4 N12 84.6(2) .
O5 Cu4 N10 94.79(17) .
N11 Cu4 N10 84.9(2) .
N12 Cu4 N10 161.70(15) .
N2 C5 C6 108.3(3) .
C19 N5 C18 109.9(3) .
C19 N5 C20 109.9(3) .
C18 N5 C20 111.9(2) .
C19 N5 Cu2 106.79(19) .
C18 N5 Cu2 109.5(2) .
C20 N5 Cu2 108.7(2) .
C69 O5 Cu4 112.7(2) .
N3 C6 C5 109.4(4) .
C21 N6 C22 108.1(3) .
C21 N6 C23 111.1(3) .
C22 N6 C23 107.8(3) .
C21 N6 Cu2 108.4(2) .
C22 N6 Cu2 104.2(2) .
C23 N6 Cu2 116.7(2) .
C39 N7 C68 107.2(3) .
C39 N7 C40 108.5(3) .
C68 N7 C40 111.5(3) .
C39 N7 Cu3 105.0(2) .
C68 N7 Cu3 117.0(2) .
C40 N7 Cu3 107.3(3) .
N3 C8 C9 114.9(3) .
C42 N8 C41 110.4(3) .
C42 N8 C43 110.8(4) .
C41 N8 C43 111.8(3) .
C42 N8 Cu3 107.7(2) .
C41 N8 Cu3 107.9(2) .
C43 N8 Cu3 108.1(2) .
C76 O8 Cu1 119.1(2) .
C10 C9 C14 118.3(3) .
C10 C9 C8 121.7(4) .
C14 C9 C8 119.9(4) .
C44 N9 C45 109.2(3) .
C44 N9 C46 110.7(3) .
C45 N9 C46 107.7(3) .
C44 N9 Cu3 108.1(2) .
C45 N9 Cu3 104.3(2) .
C46 N9 Cu3 116.6(3) .
C9 C10 C11 121.1(4) .
C55 N10 C53 111.5(5) .
C55 N10 C54 108.9(4) .
C53 N10 C54 107.3(4) .
C55 N10 Cu4 106.4(4) .
C53 N10 Cu4 117.6(3) .
C54 N10 Cu4 104.7(4) .
C10 C11 C12 120.3(4) .
C56 N11 C57 109.3(6) .
C56 N11 C58 111.8(4) .
C57 N11 C58 111.8(5) .
C56 N11 Cu4 109.4(4) .
C57 N11 Cu4 106.9(3) .
C58 N11 Cu4 107.6(4) .
C11 C12 C13 118.9(4) .
C11 C12 C15 122.0(4) .
C13 C12 C15 119.0(4) .
C59 N12 C60 107.6(4) .
C59 N12 C61 110.2(4) .
C60 N12 C61 106.7(6) .
C59 N12 Cu4 108.1(5) .
C60 N12 Cu4 106.5(4) .
C61 N12 Cu4 117.3(3) .
C14 C13 C12 120.4(4) .
C13 C14 C9 121.0(4) .
N4 C15 C12 115.5(3) .
N4 C17 C18 108.7(3) .
N5 C18 C17 107.9(3) .
N5 C20 C21 108.2(3) .
N6 C21 C20 110.1(3) .
N6 C23 C24 113.9(3) .
C29 C24 C25 118.6(3) .
C29 C24 C23 120.8(4) .
C25 C24 C23 120.5(4) .
C24 C25 C26 120.1(4) .
C25 C26 C27 121.3(4) .
C28 C27 C26 117.8(3) .
C28 C27 C30 120.3(4) .
C26 C27 C30 121.7(4) .
C29 C28 C27 121.1(4) .
C28 C29 C24 121.1(4) .
N1 C30 C27 115.2(3) .
O2 C31 O1 123.9(3) .
O2 C31 C32 119.7(3) .
O1 C31 C32 116.3(3) .
C33 C32 C37 119.5(3) .
C33 C32 C31 122.4(3) .
C37 C32 C31 118.1(3) .
C32 C33 C34 120.1(3) .
C35 C34 C33 120.4(3) .
C34 C35 C36 118.8(3) .
C34 C35 C38 122.7(3) .
C36 C35 C38 118.5(3) .
C37 C36 C35 121.0(3) .
C36 C37 C32 120.1(3) .
O3 C38 O4 124.0(3) .
O3 C38 C35 119.8(3) .
O4 C38 C35 116.2(3) .
N7 C40 C41 109.2(3) .
N8 C41 C40 108.6(3) .
N8 C43 C44 107.9(3) .
N9 C44 C43 109.3(3) .
N9 C46 C47 115.0(3) .
C48 C47 C52 117.4(4) .
C48 C47 C46 121.3(4) .
C52 C47 C46 121.2(4) .
C47 C48 C49 121.4(4) .
C48 C49 C50 119.2(4) .
C51 C50 C49 119.7(4) .
C51 C50 C53 120.3(4) .
C49 C50 C53 120.0(5) .
C50 C51 C52 120.8(5) .
C51 C52 C47 121.5(5) .
N10 C53 C50 115.7(4) .
N10 C55 C56 112.0(6) .
N11 C56 C55 107.3(4) .
N11 C58 C59 108.6(4) .
N12 C59 C58 108.2(5) .
C62 C61 N12 113.8(5) .
C67 C62 C63 118.6(4) .
C67 C62 C61 119.5(4) .
C63 C62 C61 121.7(4) .
C64 C63 C62 121.0(4) .
C63 C64 C65 120.5(3) .
C66 C65 C64 118.4(3) .
C66 C65 C68 119.4(3) .
C64 C65 C68 122.1(3) .
C65 C66 C67 121.3(4) .
C66 C67 C62 120.1(4) .
N7 C68 C65 114.8(3) .
O6 C69 O5 123.3(4) .
O6 C69 C70 119.7(4) .
O5 C69 C70 116.9(3) .
C71 C70 C75 118.6(4) .
C71 C70 C69 122.5(4) .
C75 C70 C69 118.9(4) .
C70 C71 C72 120.6(4) .
C73 C72 C71 120.6(3) .
C74 C73 C72 118.7(4) .
C74 C73 C76 118.3(4) .
C72 C73 C76 123.1(3) .
C73 C74 C75 121.1(5) .
C74 C75 C70 120.3(4) .
O7 C76 O8 124.6(3) .
O7 C76 C73 119.8(3) .
O8 C76 C73 115.7(3) .
O1X S1X O3X 115.8(2) .
O1X S1X O2X 114.1(2) .
O3X S1X O2X 115.0(2) .
O1X S1X C1X 103.0(2) .
O3X S1X C1X 104.3(2) .
O2X S1X C1X 102.1(2) .
F2X C1X F3X 108.5(4) .
F2X C1X F1X 106.6(4) .
F3X C1X F1X 108.2(4) .
F2X C1X S1X 112.1(3) .
F3X C1X S1X 111.1(4) .
F1X C1X S1X 110.2(3) .
O2Z S1Z O3Z 109.0(7) .
O2Z S1Z C1Z 113.9(7) .
O3Z S1Z C1Z 102.7(9) .
O2Z S1Z O1Z 114.9(5) .
O3Z S1Z O1Z 108.5(6) .
C1Z S1Z O1Z 107.0(7) .
F3Z C1Z F2Z 106.9(12) .
F3Z C1Z S1Z 119.6(16) .
F2Z C1Z S1Z 124.8(10) .
F3Z C1Z F1Z 97.2(12) .
F2Z C1Z F1Z 89.2(14) .
S1Z C1Z F1Z 111.3(8) .
O3Z' S1Z' O2Z' 89.8(16) .
O3Z' S1Z' O1Z' 126.2(16) .
O2Z' S1Z' O1Z' 50.2(11) .
O3Z' S1Z' C1Z' 38.7(14) .
O2Z' S1Z' C1Z' 57.8(11) .
O1Z' S1Z' C1Z' 87.7(11) .
O3Z' S1Z' F2Z' 38.9(14) .
O2Z' S1Z' F2Z' 103.3(10) .
O1Z' S1Z' F2Z' 109.1(9) .
C1Z' S1Z' F2Z' 47.3(9) .
O2Z' O1Z' S1Z' 52.2(10) .
F1Z' O2Z' O1Z' 100.1(17) .
F1Z' O2Z' S1Z' 131.5(16) .
O1Z' O2Z' S1Z' 77.6(14) .
F1Z' O2Z' C1Z' 61.9(13) .
O1Z' O2Z' C1Z' 112.0(17) .
S1Z' O2Z' C1Z' 74.1(12) .
S1Z' O3Z' C1Z' 108(2) .
S1Z' O3Z' F3Z' 142(2) .
C1Z' O3Z' F3Z' 80(2) .
S1Z' O3Z' F2Z' 111(2) .
C1Z' O3Z' F2Z' 74.2(18) .
F3Z' O3Z' F2Z' 106.6(18) .
O3Z' C1Z' F2Z' 56.7(16) .
O3Z' C1Z' F1Z' 127(2) .
F2Z' C1Z' F1Z' 144(2) .
O3Z' C1Z' F3Z' 51.0(15) .
F2Z' C1Z' F3Z' 83.3(14) .
F1Z' C1Z' F3Z' 128(2) .
O3Z' C1Z' O2Z' 75.8(17) .
F2Z' C1Z' O2Z' 117.1(19) .
F1Z' C1Z' O2Z' 51.0(12) .
F3Z' C1Z' O2Z' 97.9(16) .
O3Z' C1Z' S1Z' 33.0(12) .
F2Z' C1Z' S1Z' 71.3(12) .
F1Z' C1Z' S1Z' 96.8(16) .
F3Z' C1Z' S1Z' 78.7(12) .
O2Z' C1Z' S1Z' 48.1(10) .
O2Z' F1Z' C1Z' 67.2(15) .
O3Z' F2Z' C1Z' 49.1(14) .
O3Z' F2Z' S1Z' 29.6(10) .
C1Z' F2Z' S1Z' 61.4(11) .
O3Z' F3Z' C1Z' 49.0(15) .
F1T C1T F3T 125.5(11) .
F1T C1T F2T 122.7(12) .
F3T C1T F2T 101.7(14) .
F1T C1T F2T' 92.5(8) .
F3T C1T F2T' 104.1(13) .
F2T C1T F2T' 41.1(14) .
F1T C1T F1T' 50(3) .
F3T C1T F1T' 160(3) .
F2T C1T F1T' 95(3) .
F2T' C1T F1T' 95(3) .
F1T C1T F3T' 85.5(7) .
F3T C1T F3T' 62.8(9) .
F2T C1T F3T' 150.1(13) .
F2T' C1T F3T' 160.9(11) .
F1T' C1T F3T' 98(3) .
F1T C1T S1T 118.6(7) .
F3T C1T S1T 102.6(10) .
F2T C1T S1T 72.8(14) .
F2T' C1T S1T 111.9(8) .
F1T' C1T S1T 72(3) .
F3T' C1T S1T 85.4(7) .
F1T C1T S1T' 117.0(8) .
F3T C1T S1T' 110.8(10) .
F2T C1T S1T' 62.0(15) .
F2T' C1T S1T' 99.7(8) .
F1T' C1T S1T' 68(3) .
F3T' C1T S1T' 98.1(7) .
S1T C1T S1T' 12.9(3) .
O2T S1T O3T 161.5(16) .
O2T S1T O1T 86.7(12) .
O3T S1T O1T 103.0(9) .
O2T S1T C1T 98.8(10) .
O3T S1T C1T 92.8(8) .
O1T S1T C1T 109.6(7) .
O2T S1T F2T 88.1(10) .
O3T S1T F2T 89.8(10) .
O1T S1T F2T 153.5(14) .
C1T S1T F2T 45.7(10) .
C1T F2T S1T 61.5(7) .
O2T' S1T' O3T' 121.9(11) .
O2T' S1T' O1T' 101.9(8) .
O3T' S1T' O1T' 83.7(12) .
O2T' S1T' C1T 122.7(10) .
O3T' S1T' C1T 114.6(7) .
O1T' S1T' C1T 75.0(8) .
O2T' S1T' F1T' 162(2) .
O3T' S1T' F1T' 71.5(18) .
O1T' S1T' F1T' 92(2) .
C1T S1T' F1T' 48.9(14) .
F3T' O1T' S1T' 104.3(10) .
C1T F1T' S1T' 64(2) .
O1T' F3T' C1T 80.3(7) .
O1V S1V O3V 103.2(11) .
O1V S1V O2V 135.4(9) .
O3V S1V O2V 114.8(8) .
O1V S1V C1V 97.9(7) .
O3V S1V C1V 100.4(8) .
O2V S1V C1V 97.1(5) .
F2V C1V F1V 111.3(12) .
F2V C1V F3V 108.1(10) .
F1V C1V F3V 100.3(11) .
F2V C1V S1V 111.3(9) .
F1V C1V S1V 110.5(8) .
F3V C1V S1V 114.9(10) .
N1A C1A C2A 176.9(12) .
N1E C1E C2E 136(2) .
N1C C1C C2C 175.3(14) .
N1B C1B C2B 179.0(12) .
N1D C1D C2D 169.6(18) .
N1F C1F C2F 140(2) .
N1G C1G C2G 151(3) .
C2G C2G C1G 102(3) 2_453
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.916(3) .
Cu1 N2 1.995(3) .
Cu1 N1 2.059(4) .
Cu1 N3 2.072(4) .
C1 N1 1.497(5) .
N1 C2 1.492(5) .
N1 C30 1.502(6) .
O1 C31 1.286(4) .
O1 Cu2 1.924(2) .
Cu2 N5 1.986(3) .
Cu2 N4 2.079(3) .
Cu2 N6 2.088(3) .
N2 C5 1.475(6) .
N2 C3 1.482(5) .
N2 C4 1.484(5) .
C2 C3 1.523(6) .
O2 C31 1.231(4) .
Cu3 O4 1.923(2) .
Cu3 N8 2.001(3) .
Cu3 N7 2.058(3) .
Cu3 N9 2.073(3) .
N3 C6 1.494(6) .
N3 C7 1.497(5) .
N3 C8 1.505(5) .
O3 C38 1.238(4) .
N4 C16 1.496(5) .
N4 C15 1.504(5) .
N4 C17 1.508(5) .
O4 C38 1.296(4) .
Cu4 O5 1.924(3) .
Cu4 N11 1.993(4) .
Cu4 N12 2.085(6) .
Cu4 N10 2.093(6) .
C5 C6 1.509(6) .
N5 C19 1.480(4) .
N5 C18 1.483(4) .
N5 C20 1.500(4) .
O5 C69 1.290(5) .
N6 C21 1.489(5) .
N6 C22 1.494(5) .
N6 C23 1.505(5) .
O6 C69 1.231(5) .
N7 C39 1.491(4) .
N7 C68 1.498(5) .
N7 C40 1.504(5) .
O7 C76 1.228(5) .
C8 C9 1.509(5) .
N8 C42 1.478(5) .
N8 C41 1.485(5) .
N8 C43 1.486(6) .
O8 C76 1.289(4) .
C9 C10 1.393(6) .
C9 C14 1.406(6) .
N9 C44 1.497(5) .
N9 C45 1.498(5) .
N9 C46 1.502(5) .
C10 C11 1.395(5) .
N10 C55 1.485(8) .
N10 C53 1.493(7) .
N10 C54 1.506(6) .
C11 C12 1.399(6) .
N11 C56 1.475(9) .
N11 C57 1.490(6) .
N11 C58 1.491(9) .
C12 C13 1.401(6) .
C12 C15 1.515(5) .
N12 C59 1.485(7) .
N12 C60 1.500(7) .
N12 C61 1.526(9) .
C13 C14 1.387(6) .
C17 C18 1.510(5) .
C20 C21 1.510(6) .
C23 C24 1.519(5) .
C24 C29 1.391(6) .
C24 C25 1.394(5) .
C25 C26 1.396(5) .
C26 C27 1.400(6) .
C27 C28 1.390(6) .
C27 C30 1.515(5) .
C28 C29 1.386(6) .
C31 C32 1.505(5) .
C32 C33 1.392(5) .
C32 C37 1.396(5) .
C33 C34 1.399(5) .
C34 C35 1.394(5) .
C35 C36 1.394(5) .
C35 C38 1.503(5) .
C36 C37 1.385(5) .
C40 C41 1.510(7) .
C43 C44 1.516(6) .
C46 C47 1.519(5) .
C47 C48 1.388(6) .
C47 C52 1.401(6) .
C48 C49 1.400(5) .
C49 C50 1.402(6) .
C50 C51 1.365(8) .
C50 C53 1.526(6) .
C51 C52 1.376(7) .
C55 C56 1.513(10) .
C58 C59 1.505(12) .
C61 C62 1.510(6) .
C62 C67 1.394(6) .
C62 C63 1.395(5) .
C63 C64 1.387(5) .
C64 C65 1.393(6) .
C65 C66 1.390(5) .
C65 C68 1.519(5) .
C66 C67 1.392(6) .
C69 C70 1.505(6) .
C70 C71 1.376(5) .
C70 C75 1.385(7) .
C71 C72 1.391(5) .
C72 C73 1.377(6) .
C73 C74 1.371(6) .
C73 C76 1.508(5) .
C74 C75 1.384(7) .
S1X O1X 1.430(3) .
S1X O3X 1.434(3) .
S1X O2X 1.459(4) .
S1X C1X 1.825(4) .
C1X F2X 1.320(6) .
C1X F3X 1.330(7) .
C1X F1X 1.344(6) .
S1Z O2Z 1.408(7) .
S1Z O3Z 1.442(10) .
S1Z C1Z 1.45(2) .
S1Z O1Z 1.518(8) .
C1Z F3Z 1.341(11) .
C1Z F2Z 1.378(19) .
C1Z F1Z 1.55(2) .
S1Z' O3Z' 1.09(2) .
S1Z' O2Z' 1.48(2) .
S1Z' O1Z' 1.83(2) .
S1Z' C1Z' 1.91(3) .
S1Z' F2Z' 2.060(19) .
O1Z' O2Z' 1.44(3) .
O2Z' F1Z' 1.42(3) .
O2Z' C1Z' 1.68(3) .
O3Z' C1Z' 1.26(3) .
O3Z' F3Z' 1.29(3) .
O3Z' F2Z' 1.39(3) .
C1Z' F2Z' 1.60(3) .
C1Z' F1Z' 1.61(3) .
C1Z' F3Z' 1.64(3) .
C1T F1T 1.354(11) .
C1T F3T 1.357(15) .
C1T F2T 1.37(2) .
C1T F2T' 1.433(12) .
C1T F1T' 1.46(3) .
C1T F3T' 1.575(15) .
C1T S1T 1.678(10) .
C1T S1T' 1.729(10) .
S1T O2T 1.418(17) .
S1T O3T 1.543(11) .
S1T O1T 1.554(15) .
S1T F2T 1.82(2) .
S1T' O2T' 1.266(10) .
S1T' O3T' 1.386(10) .
S1T' O1T' 1.597(14) .
S1T' F1T' 1.79(7) .
O1T' F3T' 1.57(2) .
S1V O1V 1.093(11) .
S1V O3V 1.456(12) .
S1V O2V 1.533(7) .
S1V C1V 1.729(13) .
F1V C1V 1.295(12) .
C1V F2V 1.269(12) .
C1V F3V 1.300(15) .
C1A N1A 1.30(2) .
C1A C2A 1.43(2) .
N1E C1E 0.957(12) .
C1E C2E 1.59(3) .
N1C C1C 1.103(14) .
C1C C2C 1.469(17) .
N1B C1B 1.26(2) .
C1B C2B 1.50(2) .
C1D N1D 1.153(16) .
C1D C2D 1.533(17) .
C1F N1F 1.35(2) .
C1F C2F 1.43(2) .
N1G C1G 1.181(17) .
C1G C2G 1.578(18) .
C2G C2G 1.38(5) 2_453
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_4
O8 Cu1 N1 C2 158.3(2) .
N2 Cu1 N1 C2 -7.5(2) .
N3 Cu1 N1 C2 -65.3(4) .
O8 Cu1 N1 C1 -85.9(3) .
N2 Cu1 N1 C1 108.4(3) .
N3 Cu1 N1 C1 50.5(5) .
O8 Cu1 N1 C30 32.7(3) .
N2 Cu1 N1 C30 -133.0(3) .
N3 Cu1 N1 C30 169.1(3) .
C31 O1 Cu2 N5 -176.5(5) .
C31 O1 Cu2 N4 79.5(3) .
C31 O1 Cu2 N6 -88.2(3) .
O8 Cu1 N2 C5 119.2(5) .
N1 Cu1 N2 C5 -141.3(2) .
N3 Cu1 N2 C5 22.4(2) .
O8 Cu1 N2 C3 -118.6(5) .
N1 Cu1 N2 C3 -19.1(2) .
N3 Cu1 N2 C3 144.6(2) .
O8 Cu1 N2 C4 0.6(7) .
N1 Cu1 N2 C4 100.1(3) .
N3 Cu1 N2 C4 -96.1(3) .
C1 N1 C2 C3 -80.1(4) .
C30 N1 C2 C3 162.2(3) .
Cu1 N1 C2 C3 32.0(4) .
O8 Cu1 N3 C6 -161.2(2) .
N2 Cu1 N3 C6 4.4(3) .
N1 Cu1 N3 C6 62.4(5) .
O8 Cu1 N3 C7 83.6(3) .
N2 Cu1 N3 C7 -110.7(3) .
N1 Cu1 N3 C7 -52.7(5) .
O8 Cu1 N3 C8 -35.1(3) .
N2 Cu1 N3 C8 130.5(3) .
N1 Cu1 N3 C8 -171.5(3) .
C5 N2 C3 C2 161.7(3) .
C4 N2 C3 C2 -74.4(4) .
Cu1 N2 C3 C2 41.6(3) .
N1 C2 C3 N2 -48.9(4) .
O1 Cu2 N4 C16 -86.3(2) .
N5 Cu2 N4 C16 107.4(2) .
N6 Cu2 N4 C16 52.2(5) .
O1 Cu2 N4 C15 33.9(3) .
N5 Cu2 N4 C15 -132.4(3) .
N6 Cu2 N4 C15 172.4(3) .
O1 Cu2 N4 C17 158.1(2) .
N5 Cu2 N4 C17 -8.2(2) .
N6 Cu2 N4 C17 -63.4(5) .
N8 Cu3 O4 C38 172.9(5) .
N7 Cu3 O4 C38 -82.3(3) .
N9 Cu3 O4 C38 83.5(3) .
C3 N2 C5 C6 -165.2(3) .
C4 N2 C5 C6 70.6(4) .
Cu1 N2 C5 C6 -44.9(4) .
O1 Cu2 N5 C19 -6.2(6) .
N4 Cu2 N5 C19 99.5(2) .
N6 Cu2 N5 C19 -95.9(2) .
O1 Cu2 N5 C18 -125.1(5) .
N4 Cu2 N5 C18 -19.4(2) .
N6 Cu2 N5 C18 145.2(2) .
O1 Cu2 N5 C20 112.3(5) .
N4 Cu2 N5 C20 -142.0(2) .
N6 Cu2 N5 C20 22.6(2) .
N11 Cu4 O5 C69 -176.1(9) .
N12 Cu4 O5 C69 80.2(4) .
N10 Cu4 O5 C69 -87.9(4) .
C7 N3 C6 C5 84.2(4) .
C8 N3 C6 C5 -158.3(3) .
Cu1 N3 C6 C5 -29.8(4) .
N2 C5 C6 N3 49.5(4) .
O1 Cu2 N6 C21 -162.7(2) .
N5 Cu2 N6 C21 3.2(2) .
N4 Cu2 N6 C21 58.4(5) .
O1 Cu2 N6 C22 82.4(2) .
N5 Cu2 N6 C22 -111.7(2) .
N4 Cu2 N6 C22 -56.5(5) .
O1 Cu2 N6 C23 -36.3(3) .
N5 Cu2 N6 C23 129.6(3) .
N4 Cu2 N6 C23 -175.3(3) .
O4 Cu3 N7 C39 87.2(3) .
N8 Cu3 N7 C39 -107.3(3) .
N9 Cu3 N7 C39 -46.1(5) .
O4 Cu3 N7 C68 -31.5(2) .
N8 Cu3 N7 C68 134.1(2) .
N9 Cu3 N7 C68 -164.7(3) .
O4 Cu3 N7 C40 -157.5(2) .
N8 Cu3 N7 C40 8.0(2) .
N9 Cu3 N7 C40 69.2(4) .
C6 N3 C8 C9 60.2(5) .
C7 N3 C8 C9 177.9(4) .
Cu1 N3 C8 C9 -64.2(4) .
O4 Cu3 N8 C42 6.3(7) .
N7 Cu3 N8 C42 -100.1(3) .
N9 Cu3 N8 C42 97.2(3) .
O4 Cu3 N8 C41 125.5(5) .
N7 Cu3 N8 C41 19.1(2) .
N9 Cu3 N8 C41 -143.7(3) .
O4 Cu3 N8 C43 -113.5(5) .
N7 Cu3 N8 C43 140.1(2) .
N9 Cu3 N8 C43 -22.6(2) .
N2 Cu1 O8 C76 -175.7(5) .
N1 Cu1 O8 C76 86.3(4) .
N3 Cu1 O8 C76 -80.5(4) .
N3 C8 C9 C10 88.7(5) .
N3 C8 C9 C14 -94.5(4) .
O4 Cu3 N9 C44 160.4(2) .
N8 Cu3 N9 C44 -4.7(2) .
N7 Cu3 N9 C44 -66.0(4) .
O4 Cu3 N9 C45 -83.6(3) .
N8 Cu3 N9 C45 111.4(3) .
N7 Cu3 N9 C45 50.1(5) .
O4 Cu3 N9 C46 35.0(3) .
N8 Cu3 N9 C46 -130.0(3) .
N7 Cu3 N9 C46 168.6(3) .
C14 C9 C10 C11 0.4(5) .
C8 C9 C10 C11 177.2(3) .
O5 Cu4 N10 C55 -161.4(3) .
N11 Cu4 N10 C55 4.1(3) .
N12 Cu4 N10 C55 59.2(7) .
O5 Cu4 N10 C53 -35.5(4) .
N11 Cu4 N10 C53 130.0(4) .
N12 Cu4 N10 C53 -174.9(5) .
O5 Cu4 N10 C54 83.4(3) .
N11 Cu4 N10 C54 -111.1(4) .
N12 Cu4 N10 C54 -56.0(7) .
C9 C10 C11 C12 -0.4(5) .
O5 Cu4 N11 C56 111.5(8) .
N12 Cu4 N11 C56 -142.9(4) .
N10 Cu4 N11 C56 22.1(4) .
O5 Cu4 N11 C57 -6.8(12) .
N12 Cu4 N11 C57 98.8(5) .
N10 Cu4 N11 C57 -96.2(5) .
O5 Cu4 N11 C58 -126.9(8) .
N12 Cu4 N11 C58 -21.4(3) .
N10 Cu4 N11 C58 143.7(3) .
C10 C11 C12 C13 0.9(5) .
C10 C11 C12 C15 -175.6(3) .
O5 Cu4 N12 C59 159.5(3) .
N11 Cu4 N12 C59 -6.5(3) .
N10 Cu4 N12 C59 -61.6(6) .
O5 Cu4 N12 C60 -85.2(4) .
N11 Cu4 N12 C60 108.9(4) .
N10 Cu4 N12 C60 53.8(8) .
O5 Cu4 N12 C61 34.2(4) .
N11 Cu4 N12 C61 -131.8(4) .
N10 Cu4 N12 C61 173.1(5) .
C11 C12 C13 C14 -1.4(5) .
C15 C12 C13 C14 175.2(3) .
C12 C13 C14 C9 1.4(6) .
C10 C9 C14 C13 -0.9(5) .
C8 C9 C14 C13 -177.8(3) .
C16 N4 C15 C12 -175.1(4) .
C17 N4 C15 C12 -58.2(4) .
Cu2 N4 C15 C12 64.7(4) .
C11 C12 C15 N4 -84.1(5) .
C13 C12 C15 N4 99.4(4) .
C16 N4 C17 C18 -81.3(4) .
C15 N4 C17 C18 162.1(3) .
Cu2 N4 C17 C18 33.8(3) .
C19 N5 C18 C17 -73.5(3) .
C20 N5 C18 C17 164.1(3) .
Cu2 N5 C18 C17 43.5(3) .
N4 C17 C18 N5 -51.1(4) .
C19 N5 C20 C21 72.2(4) .
C18 N5 C20 C21 -165.4(3) .
Cu2 N5 C20 C21 -44.3(3) .
C22 N6 C21 C20 83.9(4) .
C23 N6 C21 C20 -158.0(3) .
Cu2 N6 C21 C20 -28.5(3) .
N5 C20 C21 N6 48.1(4) .
C21 N6 C23 C24 59.8(4) .
C22 N6 C23 C24 178.0(4) .
Cu2 N6 C23 C24 -65.2(4) .
N6 C23 C24 C29 -95.7(5) .
N6 C23 C24 C25 87.4(5) .
C29 C24 C25 C26 -0.7(6) .
C23 C24 C25 C26 176.3(4) .
C24 C25 C26 C27 0.4(6) .
C25 C26 C27 C28 0.3(6) .
C25 C26 C27 C30 -175.5(4) .
C26 C27 C28 C29 -0.6(7) .
C30 C27 C28 C29 175.3(4) .
C27 C28 C29 C24 0.3(7) .
C25 C24 C29 C28 0.4(7) .
C23 C24 C29 C28 -176.6(4) .
C2 N1 C30 C27 -60.5(5) .
C1 N1 C30 C27 -179.2(4) .
Cu1 N1 C30 C27 64.2(4) .
C28 C27 C30 N1 101.3(5) .
C26 C27 C30 N1 -83.0(5) .
Cu2 O1 C31 O2 -1.4(6) .
Cu2 O1 C31 C32 176.9(3) .
O2 C31 C32 C33 173.3(4) .
O1 C31 C32 C33 -5.0(6) .
O2 C31 C32 C37 -5.6(7) .
O1 C31 C32 C37 176.1(4) .
C37 C32 C33 C34 1.5(7) .
C31 C32 C33 C34 -177.4(4) .
C32 C33 C34 C35 -0.7(7) .
C33 C34 C35 C36 -0.7(6) .
C33 C34 C35 C38 177.9(4) .
C34 C35 C36 C37 1.1(7) .
C38 C35 C36 C37 -177.5(4) .
C35 C36 C37 C32 -0.3(8) .
C33 C32 C37 C36 -1.1(7) .
C31 C32 C37 C36 177.9(4) .
Cu3 O4 C38 O3 6.8(5) .
Cu3 O4 C38 C35 -171.0(2) .
C34 C35 C38 O3 -173.8(4) .
C36 C35 C38 O3 4.8(6) .
C34 C35 C38 O4 4.1(5) .
C36 C35 C38 O4 -177.4(4) .
C39 N7 C40 C41 79.6(4) .
C68 N7 C40 C41 -162.6(3) .
Cu3 N7 C40 C41 -33.4(4) .
C42 N8 C41 C40 74.8(4) .
C43 N8 C41 C40 -161.4(3) .
Cu3 N8 C41 C40 -42.7(3) .
N7 C40 C41 N8 51.0(4) .
C42 N8 C43 C44 -72.4(4) .
C41 N8 C43 C44 164.1(3) .
Cu3 N8 C43 C44 45.5(3) .
C45 N9 C44 C43 -82.2(4) .
C46 N9 C44 C43 159.5(3) .
Cu3 N9 C44 C43 30.7(4) .
N8 C43 C44 N9 -50.6(4) .
C44 N9 C46 C47 -61.6(5) .
C45 N9 C46 C47 179.1(4) .
Cu3 N9 C46 C47 62.4(4) .
N9 C46 C47 C48 -82.2(5) .
N9 C46 C47 C52 100.4(5) .
C52 C47 C48 C49 2.2(6) .
C46 C47 C48 C49 -175.3(4) .
C47 C48 C49 C50 -1.0(6) .
C48 C49 C50 C51 0.0(7) .
C48 C49 C50 C53 176.6(4) .
C49 C50 C51 C52 -0.3(8) .
C53 C50 C51 C52 -176.8(5) .
C50 C51 C52 C47 1.6(9) .
C48 C47 C52 C51 -2.5(7) .
C46 C47 C52 C51 175.0(5) .
C55 N10 C53 C50 58.4(6) .
C54 N10 C53 C50 177.6(5) .
Cu4 N10 C53 C50 -64.9(6) .
C51 C50 C53 N10 -101.7(6) .
C49 C50 C53 N10 81.8(6) .
C53 N10 C55 C56 -159.0(4) .
C54 N10 C55 C56 82.8(6) .
Cu4 N10 C55 C56 -29.5(5) .
C57 N11 C56 C55 73.5(6) .
C58 N11 C56 C55 -162.2(5) .
Cu4 N11 C56 C55 -43.2(5) .
N10 C55 C56 N11 48.7(6) .
C56 N11 C58 C59 165.9(5) .
C57 N11 C58 C59 -71.2(6) .
Cu4 N11 C58 C59 45.8(5) .
C60 N12 C59 C58 -81.8(7) .
C61 N12 C59 C58 162.2(5) .
Cu4 N12 C59 C58 32.8(5) .
N11 C58 C59 N12 -52.4(6) .
C59 N12 C61 C62 -59.2(6) .
C60 N12 C61 C62 -175.7(4) .
Cu4 N12 C61 C62 65.0(5) .
N12 C61 C62 C67 101.2(6) .
N12 C61 C62 C63 -84.5(6) .
C67 C62 C63 C64 -2.6(7) .
C61 C62 C63 C64 -177.0(5) .
C62 C63 C64 C65 0.4(7) .
C63 C64 C65 C66 1.1(6) .
C63 C64 C65 C68 176.3(4) .
C64 C65 C66 C67 -0.4(7) .
C68 C65 C66 C67 -175.7(4) .
C65 C66 C67 C62 -1.8(8) .
C63 C62 C67 C66 3.3(8) .
C61 C62 C67 C66 177.8(5) .
C39 N7 C68 C65 177.0(3) .
C40 N7 C68 C65 58.5(4) .
Cu3 N7 C68 C65 -65.5(3) .
C66 C65 C68 N7 -100.2(4) .
C64 C65 C68 N7 84.6(5) .
Cu4 O5 C69 O6 -3.3(8) .
Cu4 O5 C69 C70 172.3(4) .
O6 C69 C70 C71 179.3(6) .
O5 C69 C70 C71 3.6(9) .
O6 C69 C70 C75 0.9(10) .
O5 C69 C70 C75 -174.9(7) .
C75 C70 C71 C72 0.8(10) .
C69 C70 C71 C72 -177.6(6) .
C70 C71 C72 C73 -0.9(8) .
C71 C72 C73 C74 -1.6(10) .
C71 C72 C73 C76 179.0(5) .
C72 C73 C74 C75 4.1(14) .
C76 C73 C74 C75 -176.5(9) .
C73 C74 C75 C70 -4.2(17) .
C71 C70 C75 C74 1.6(14) .
C69 C70 C75 C74 -179.9(9) .
Cu1 O8 C76 O7 -0.1(7) .
Cu1 O8 C76 C73 -179.3(3) .
C74 C73 C76 O7 1.3(9) .
C72 C73 C76 O7 -179.3(6) .
C74 C73 C76 O8 -179.4(7) .
C72 C73 C76 O8 0.0(8) .
O1X S1X C1X F2X 178.1(4) .
O3X S1X C1X F2X -60.5(5) .
O2X S1X C1X F2X 59.6(4) .
O1X S1X C1X F3X -60.3(4) .
O3X S1X C1X F3X 61.1(4) .
O2X S1X C1X F3X -178.8(3) .
O1X S1X C1X F1X 59.6(4) .
O3X S1X C1X F1X -179.0(3) .
O2X S1X C1X F1X -58.9(4) .
O2Z S1Z C1Z F3Z -51.2(14) .
O3Z S1Z C1Z F3Z 66.6(13) .
O1Z S1Z C1Z F3Z -179.3(10) .
O2Z S1Z C1Z F2Z 165.6(11) .
O3Z S1Z C1Z F2Z -76.6(14) .
O1Z S1Z C1Z F2Z 37.5(15) .
O2Z S1Z C1Z F1Z 60.9(12) .
O3Z S1Z C1Z F1Z 178.7(9) .
O1Z S1Z C1Z F1Z -67.2(10) .
O3Z' S1Z' O1Z' O2Z' 52(2) .
C1Z' S1Z' O1Z' O2Z' 48.7(14) .
F2Z' S1Z' O1Z' O2Z' 91.7(13) .
S1Z' O1Z' O2Z' F1Z' -130.5(16) .
S1Z' O1Z' O2Z' C1Z' -66.9(14) .
O3Z' S1Z' O2Z' F1Z' -48(3) .
O1Z' S1Z' O2Z' F1Z' 93(2) .
C1Z' S1Z' O2Z' F1Z' -25(2) .
F2Z' S1Z' O2Z' F1Z' -11(2) .
O3Z' S1Z' O2Z' O1Z' -140.6(17) .
C1Z' S1Z' O2Z' O1Z' -117.5(16) .
F2Z' S1Z' O2Z' O1Z' -103.8(12) .
O3Z' S1Z' O2Z' C1Z' -23.1(17) .
O1Z' S1Z' O2Z' C1Z' 117.5(16) .
F2Z' S1Z' O2Z' C1Z' 13.7(13) .
O2Z' S1Z' O3Z' C1Z' 32(2) .
O1Z' S1Z' O3Z' C1Z' -5(3) .
F2Z' S1Z' O3Z' C1Z' -80(2) .
O2Z' S1Z' O3Z' F3Z' -65(4) .
O1Z' S1Z' O3Z' F3Z' -102(4) .
C1Z' S1Z' O3Z' F3Z' -97(4) .
F2Z' S1Z' O3Z' F3Z' -177(5) .
O2Z' S1Z' O3Z' F2Z' 111.8(18) .
O1Z' S1Z' O3Z' F2Z' 75(2) .
C1Z' S1Z' O3Z' F2Z' 80(2) .
S1Z' O3Z' C1Z' F2Z' 108(2) .
F3Z' O3Z' C1Z' F2Z' -110.6(17) .
S1Z' O3Z' C1Z' F1Z' -29(4) .
F3Z' O3Z' C1Z' F1Z' 113(3) .
F2Z' O3Z' C1Z' F1Z' -136(3) .
S1Z' O3Z' C1Z' F3Z' -142(3) .
F2Z' O3Z' C1Z' F3Z' 110.6(17) .
S1Z' O3Z' C1Z' O2Z' -29(2) .
F3Z' O3Z' C1Z' O2Z' 112.7(17) .
F2Z' O3Z' C1Z' O2Z' -136.7(17) .
F3Z' O3Z' C1Z' S1Z' 142(3) .
F2Z' O3Z' C1Z' S1Z' -108(2) .
F1Z' O2Z' C1Z' O3Z' 180(2) .
O1Z' O2Z' C1Z' O3Z' 90(2) .
S1Z' O2Z' C1Z' O3Z' 20.7(15) .
F1Z' O2Z' C1Z' F2Z' 140(2) .
O1Z' O2Z' C1Z' F2Z' 50(2) .
S1Z' O2Z' C1Z' F2Z' -19.4(18) .
O1Z' O2Z' C1Z' F1Z' -89.9(19) .
S1Z' O2Z' C1Z' F1Z' -159.0(18) .
F1Z' O2Z' C1Z' F3Z' -134(2) .
O1Z' O2Z' C1Z' F3Z' 136.2(18) .
S1Z' O2Z' C1Z' F3Z' 67.1(14) .
F1Z' O2Z' C1Z' S1Z' 159.0(18) .
O1Z' O2Z' C1Z' S1Z' 69.1(15) .
O2Z' S1Z' C1Z' O3Z' -141(3) .
O1Z' S1Z' C1Z' O3Z' 176(3) .
F2Z' S1Z' C1Z' O3Z' 57(2) .
O3Z' S1Z' C1Z' F2Z' -57(2) .
O2Z' S1Z' C1Z' F2Z' 161.8(17) .
O1Z' S1Z' C1Z' F2Z' 118.8(13) .
O3Z' S1Z' C1Z' F1Z' 157(3) .
O2Z' S1Z' C1Z' F1Z' 16.3(14) .
O1Z' S1Z' C1Z' F1Z' -26.7(15) .
F2Z' S1Z' C1Z' F1Z' -145(2) .
O3Z' S1Z' C1Z' F3Z' 30(2) .
O2Z' S1Z' C1Z' F3Z' -111.5(16) .
O1Z' S1Z' C1Z' F3Z' -154.5(13) .
F2Z' S1Z' C1Z' F3Z' 86.7(13) .
O3Z' S1Z' C1Z' O2Z' 141(3) .
O1Z' S1Z' C1Z' O2Z' -43.0(13) .
F2Z' S1Z' C1Z' O2Z' -161.8(17) .
O1Z' O2Z' F1Z' C1Z' 109.7(18) .
S1Z' O2Z' F1Z' C1Z' 27(2) .
O3Z' C1Z' F1Z' O2Z' 0(3) .
F2Z' C1Z' F1Z' O2Z' -83(3) .
F3Z' C1Z' F1Z' O2Z' 65(3) .
S1Z' C1Z' F1Z' O2Z' -15.6(14) .
S1Z' O3Z' F2Z' C1Z' -104(2) .
F3Z' O3Z' F2Z' C1Z' 74(2) .
C1Z' O3Z' F2Z' S1Z' 104(2) .
F3Z' O3Z' F2Z' S1Z' 178(3) .
F1Z' C1Z' F2Z' O3Z' 108(4) .
F3Z' C1Z' F2Z' O3Z' -47.1(15) .
O2Z' C1Z' F2Z' O3Z' 48.3(19) .
S1Z' C1Z' F2Z' O3Z' 33.2(13) .
O3Z' C1Z' F2Z' S1Z' -33.2(13) .
F1Z' C1Z' F2Z' S1Z' 75(3) .
F3Z' C1Z' F2Z' S1Z' -80.3(11) .
O2Z' C1Z' F2Z' S1Z' 15.2(14) .
O2Z' S1Z' F2Z' O3Z' -73(2) .
O1Z' S1Z' F2Z' O3Z' -125(2) .
C1Z' S1Z' F2Z' O3Z' -57(2) .
O3Z' S1Z' F2Z' C1Z' 57(2) .
O2Z' S1Z' F2Z' C1Z' -15.8(15) .
O1Z' S1Z' F2Z' C1Z' -67.9(15) .
S1Z' O3Z' F3Z' C1Z' 107(4) .
F2Z' O3Z' F3Z' C1Z' -70.0(18) .
F2Z' C1Z' F3Z' O3Z' 52.0(17) .
F1Z' C1Z' F3Z' O3Z' -110(3) .
O2Z' C1Z' F3Z' O3Z' -64.5(19) .
S1Z' C1Z' F3Z' O3Z' -20.2(14) .
F1T C1T S1T O2T 163.0(15) .
F3T C1T S1T O2T 19.9(16) .
F2T C1T S1T O2T -78.5(17) .
F2T' C1T S1T O2T -91.1(16) .
F1T' C1T S1T O2T -180(3) .
F3T' C1T S1T O2T 80.7(14) .
S1T' C1T S1T O2T -110.7(18) .
F1T C1T S1T O3T -31.4(12) .
F3T C1T S1T O3T -174.5(11) .
F2T C1T S1T O3T 87.0(13) .
F2T' C1T S1T O3T 74.4(12) .
F1T' C1T S1T O3T -14(3) .
F3T' C1T S1T O3T -113.7(9) .
S1T' C1T S1T O3T 54.8(13) .
F1T C1T S1T O1T 73.4(11) .
F3T C1T S1T O1T -69.7(11) .
F2T C1T S1T O1T -168.2(12) .
F2T' C1T S1T O1T 179.2(11) .
F1T' C1T S1T O1T 91(3) .
F3T' C1T S1T O1T -8.9(8) .
S1T' C1T S1T O1T 159.7(15) .
F1T C1T S1T F2T -118.4(14) .
F3T C1T S1T F2T 98.5(13) .
F2T' C1T S1T F2T -12.6(13) .
F1T' C1T S1T F2T -101(3) .
F3T' C1T S1T F2T 159.3(13) .
S1T' C1T S1T F2T -32.1(15) .
F1T C1T F2T S1T 113.4(12) .
F3T C1T F2T S1T -99.7(11) .
F2T' C1T F2T S1T 162(2) .
F1T' C1T F2T S1T 69(3) .
F3T' C1T F2T S1T -45(3) .
S1T' C1T F2T S1T 7.7(3) .
O2T S1T F2T C1T 104.3(16) .
O3T S1T F2T C1T -94.1(12) .
O1T S1T F2T C1T 26(2) .
F1T C1T S1T' O2T' -165.3(9) .
F3T C1T S1T' O2T' 41.8(13) .
F2T C1T S1T' O2T' -50.7(13) .
F2T' C1T S1T' O2T' -67.4(12) .
F1T' C1T S1T' O2T' -159(3) .
F3T' C1T S1T' O2T' 105.7(9) .
S1T C1T S1T' O2T' 94.2(13) .
F1T C1T S1T' O3T' 24.4(14) .
F3T C1T S1T' O3T' -128.6(14) .
F2T C1T S1T' O3T' 139.0(14) .
F2T' C1T S1T' O3T' 122.2(13) .
F1T' C1T S1T' O3T' 30(3) .
F3T' C1T S1T' O3T' -64.7(12) .
S1T C1T S1T' O3T' -76.2(15) .
F1T C1T S1T' O1T' 100.1(11) .
F3T C1T S1T' O1T' -52.9(12) .
F2T C1T S1T' O1T' -145.3(13) .
F2T' C1T S1T' O1T' -162.1(12) .
F1T' C1T S1T' O1T' 106(3) .
F3T' C1T S1T' O1T' 11.0(10) .
S1T C1T S1T' O1T' -0.5(13) .
F1T C1T S1T' F1T' -6(3) .
F3T C1T S1T' F1T' -159(3) .
F2T C1T S1T' F1T' 109(3) .
F2T' C1T S1T' F1T' 92(3) .
F3T' C1T S1T' F1T' -95(3) .
S1T C1T S1T' F1T' -106(3) .
O2T' S1T' O1T' F3T' -132.4(14) .
O3T' S1T' O1T' F3T' 106.3(13) .
C1T S1T' O1T' F3T' -11.3(10) .
F1T' S1T' O1T' F3T' 35.1(19) .
F1T C1T F1T' S1T' 173(3) .
F3T C1T F1T' S1T' 89(9) .
F2T C1T F1T' S1T' -57.0(18) .
F2T' C1T F1T' S1T' -98.2(13) .
F3T' C1T F1T' S1T' 95.7(13) .
S1T C1T F1T' S1T' 13.1(4) .
O2T' S1T' F1T' C1T 69(6) .
O3T' S1T' F1T' C1T -151(3) .
O1T' S1T' F1T' C1T -68(2) .
S1T' O1T' F3T' C1T 12.2(11) .
F1T C1T F3T' O1T' -127.7(11) .
F3T C1T F3T' O1T' 98.2(13) .
F2T C1T F3T' O1T' 34(3) .
F2T' C1T F3T' O1T' 148(3) .
F1T' C1T F3T' O1T' -79(3) .
S1T C1T F3T' O1T' -8.4(9) .
S1T' C1T F3T' O1T' -11.0(10) .
O1V S1V C1V F2V -43.0(12) .
O3V S1V C1V F2V 62.1(12) .
O2V S1V C1V F2V 179.1(9) .
O1V S1V C1V F1V 81.1(13) .
O3V S1V C1V F1V -173.8(12) .
O2V S1V C1V F1V -56.8(11) .
O1V S1V C1V F3V -166.3(11) .
O3V S1V C1V F3V -61.1(11) .
O2V S1V C1V F3V 55.8(9) .
N1G C1G C2G C2G 35(7) 2_453
