#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:02:42 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177832 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038028.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_7038028
loop_
_publ_author_name
'Martínez-Ferraté, Oriol'
'López-Valbuena, Josep M'
'Belmonte, Marta Martínez'
'White, Andrew J. P.'
'Benet-Buchholz, Jordi'
'Britovsek, George J. P.'
'Claver, Carmen'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 Novel iminopyridine derivatives: ligands for preparation of Fe(ii) and
 Cu(ii) dinuclear complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3564
_journal_page_last               3576
_journal_paper_doi               10.1039/c5dt04358a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C32.5 H30 Cu F6 N4 O9.5 S2'
_chemical_formula_weight         870.26
_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
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.244(2)
_cell_angle_beta                 98.057(2)
_cell_angle_gamma                98.426(2)
_cell_formula_units_Z            4
_cell_length_a                   13.8574(5)
_cell_length_b                   15.1473(6)
_cell_length_c                   17.5298(6)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      2.29
_cell_volume                     3600.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.873
_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 MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65669
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.91
_diffrn_reflns_theta_min         1.17
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_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    0.815
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         29572
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+1.3345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                17485
_reflns_number_total             29572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04358a2.cif
_cod_data_source_block           om451_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038024--7038030.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H30 Cu F6 N4 O9.50 S2'
_cod_database_code               7038028
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
Cu1A Cu 0.15666(2) 0.30341(2) 0.588376(18) 0.02098(8) Uani 1 1 d .
O1A O 0.01454(13) 0.47695(12) 0.60176(10) 0.0193(3) Uani 1 1 d .
O2A O -0.07065(13) 0.59076(12) 0.55680(10) 0.0182(3) Uani 1 1 d .
O3A O 0.26282(13) 0.26855(13) 0.68196(11) 0.0211(4) Uani 1 1 d .
H1O3 H 0.2673 0.2103 0.6871 0.032 Uiso 1 1 d R
N1A N 0.26063(14) 0.34272(14) 0.52407(12) 0.0172(4) Uani 1 1 d .
N2A N 0.19691(15) 0.43767(14) 0.62816(12) 0.0169(4) Uani 1 1 d .
N3A N 0.05319(14) 0.24833(14) 0.50124(12) 0.0163(4) Uani 1 1 d .
N4A N 0.05401(15) 0.25010(16) 0.64975(12) 0.0204(4) Uani 1 1 d .
C1A C 0.28939(18) 0.29168(18) 0.47073(15) 0.0207(5) Uani 1 1 d .
H1A H 0.2634 0.2299 0.4653 0.025 Uiso 1 1 calc R
C2A C 0.35634(19) 0.32682(19) 0.42303(15) 0.0227(5) Uani 1 1 d .
H2A H 0.3750 0.2899 0.3849 0.027 Uiso 1 1 calc R
C3A C 0.3952(2) 0.4163(2) 0.43207(16) 0.0249(5) Uani 1 1 d .
H3A H 0.4403 0.4419 0.3997 0.030 Uiso 1 1 calc R
C4A C 0.36772(19) 0.46864(18) 0.48882(15) 0.0221(5) Uani 1 1 d .
H4A H 0.3948 0.5300 0.4966 0.027 Uiso 1 1 calc R
C5A C 0.30001(17) 0.42958(17) 0.53396(14) 0.0178(4) Uani 1 1 d .
C6A C 0.26469(18) 0.47928(17) 0.59478(14) 0.0182(4) Uani 1 1 d .
H6A H 0.2913 0.5398 0.6086 0.022 Uiso 1 1 calc R
C7A C 0.15998(17) 0.48088(16) 0.68879(13) 0.0160(4) Uani 1 1 d .
C8A C 0.21616(18) 0.50107(17) 0.76063(14) 0.0179(4) Uani 1 1 d .
H8A H 0.2827 0.4907 0.7688 0.022 Uiso 1 1 calc R
C9A C 0.17601(18) 0.53638(17) 0.82079(14) 0.0182(4) Uani 1 1 d .
C10A C 0.07900(18) 0.55350(17) 0.80620(14) 0.0183(4) Uani 1 1 d .
H10A H 0.0510 0.5785 0.8465 0.022 Uiso 1 1 calc R
C11A C 0.02183(17) 0.53479(16) 0.73377(14) 0.0164(4) Uani 1 1 d .
C12A C 0.06280(17) 0.49750(16) 0.67494(13) 0.0165(4) Uani 1 1 d .
C13A C -0.08176(17) 0.55757(18) 0.71542(14) 0.0183(4) Uani 1 1 d .
H13A H -0.1156 0.5527 0.7623 0.022 Uiso 1 1 calc R
C14A C -0.13847(18) 0.49201(18) 0.65077(15) 0.0212(5) Uani 1 1 d .
H14A H -0.1438 0.4300 0.6683 0.025 Uiso 1 1 calc R
H14B H -0.2058 0.5064 0.6357 0.025 Uiso 1 1 calc R
C15A C -0.08119(17) 0.50179(17) 0.58361(14) 0.0177(4) Uani 1 1 d .
H15A H -0.1183 0.4610 0.5403 0.021 Uiso 1 1 calc R
C16A C -0.07723(17) 0.65041(17) 0.68622(14) 0.0173(4) Uani 1 1 d .
C17A C -0.07607(18) 0.72609(19) 0.73273(15) 0.0206(5) Uani 1 1 d .
H17A H -0.0831 0.7194 0.7855 0.025 Uiso 1 1 calc R
C18A C 0.06493(18) 0.18844(18) 0.29585(15) 0.0207(5) Uani 1 1 d .
C19A C 0.05610(18) 0.17931(17) 0.37345(14) 0.0192(5) Uani 1 1 d .
H19A H 0.0480 0.1215 0.3939 0.023 Uiso 1 1 calc R
C20A C 0.05904(16) 0.25443(17) 0.42130(13) 0.0164(4) Uani 1 1 d .
C21A C -0.06956(16) 0.66027(17) 0.60808(14) 0.0165(4) Uani 1 1 d .
C22A C 0.0608(2) 0.1069(2) 0.24328(16) 0.0294(6) Uani 1 1 d .
H22A H 0.1261 0.0884 0.2480 0.044 Uiso 1 1 calc R
H22B H 0.0404 0.1215 0.1898 0.044 Uiso 1 1 calc R
H22C H 0.0132 0.0582 0.2580 0.044 Uiso 1 1 calc R
C23A C 0.23621(19) 0.55566(19) 0.89916(15) 0.0226(5) Uani 1 1 d .
H23A H 0.2483 0.4993 0.9224 0.034 Uiso 1 1 calc R
H23B H 0.2003 0.5881 0.9320 0.034 Uiso 1 1 calc R
H23C H 0.2993 0.5921 0.8941 0.034 Uiso 1 1 calc R
C24A C -0.01913(18) 0.19792(17) 0.52347(15) 0.0197(5) Uani 1 1 d .
H24A H -0.0690 0.1631 0.4879 0.024 Uiso 1 1 calc R
C25A C -0.02072(18) 0.19687(17) 0.60690(15) 0.0201(5) Uani 1 1 d .
C26A C -0.0957(2) 0.1469(2) 0.63867(17) 0.0307(6) Uani 1 1 d .
H26A H -0.1474 0.1091 0.6071 0.037 Uiso 1 1 calc R
C27A C -0.0931(2) 0.1538(2) 0.71793(18) 0.0350(7) Uani 1 1 d .
H27A H -0.1437 0.1208 0.7416 0.042 Uiso 1 1 calc R
C28A C -0.0169(2) 0.2086(2) 0.76199(17) 0.0314(6) Uani 1 1 d .
H28A H -0.0140 0.2139 0.8164 0.038 Uiso 1 1 calc R
C29A C 0.0555(2) 0.2559(2) 0.72580(16) 0.0285(6) Uani 1 1 d .
H29A H 0.1082 0.2939 0.7562 0.034 Uiso 1 1 calc R
C30A C 0.3683(2) 0.29348(19) 0.68593(17) 0.0263(6) Uani 1 1 d .
H30A H 0.3900 0.2682 0.6405 0.039 Uiso 1 1 calc R
H30B H 0.4017 0.2704 0.7326 0.039 Uiso 1 1 calc R
H30C H 0.3846 0.3587 0.6874 0.039 Uiso 1 1 calc R
Cu1B Cu 0.54519(2) 0.23792(2) 0.087219(17) 0.01815(7) Uani 1 1 d .
O1B O 0.50390(13) 0.03328(12) 0.11105(10) 0.0186(3) Uani 1 1 d .
O2B O 0.47586(13) -0.11181(12) 0.05898(10) 0.0184(3) Uani 1 1 d .
N1B N 0.45706(15) 0.28227(14) 0.00224(12) 0.0165(4) Uani 1 1 d .
N2B N 0.41669(14) 0.17656(14) 0.11228(12) 0.0161(4) Uani 1 1 d .
N3B N 0.65912(15) 0.22588(14) 0.03141(11) 0.0166(4) Uani 1 1 d .
N4B N 0.64268(14) 0.22006(14) 0.17768(12) 0.0164(4) Uani 1 1 d .
C1B C 0.48144(19) 0.34066(18) -0.05050(15) 0.0209(5) Uani 1 1 d .
H1B H 0.5485 0.3664 -0.0488 0.025 Uiso 1 1 calc R
C2B C 0.4117(2) 0.36475(19) -0.10756(16) 0.0244(5) Uani 1 1 d .
H2B H 0.4309 0.4062 -0.1446 0.029 Uiso 1 1 calc R
C3B C 0.3142(2) 0.3282(2) -0.11018(17) 0.0287(6) Uani 1 1 d .
H3B H 0.2655 0.3431 -0.1495 0.034 Uiso 1 1 calc R
C4B C 0.2880(2) 0.2690(2) -0.05434(17) 0.0277(6) Uani 1 1 d .
H4B H 0.2213 0.2429 -0.0546 0.033 Uiso 1 1 calc R
C5B C 0.36152(17) 0.24929(17) 0.00155(14) 0.0183(4) Uani 1 1 d .
C6B C 0.34285(18) 0.18959(18) 0.06476(14) 0.0200(5) Uani 1 1 d .
H6B H 0.2781 0.1619 0.0697 0.024 Uiso 1 1 calc R
C7B C 0.40650(16) 0.11727(15) 0.17365(14) 0.0153(4) Uani 1 1 d .
C8B C 0.35344(17) 0.13315(17) 0.23308(14) 0.0179(4) Uani 1 1 d .
H8B H 0.3204 0.1839 0.2328 0.021 Uiso 1 1 calc R
C9B C 0.34896(18) 0.07438(16) 0.29304(14) 0.0182(4) Uani 1 1 d .
C10B C 0.39670(19) -0.00009(17) 0.29089(14) 0.0195(5) Uani 1 1 d .
H10B H 0.3936 -0.0406 0.3314 0.023 Uiso 1 1 calc R
C11B C 0.44857(18) -0.01708(16) 0.23147(13) 0.0167(4) Uani 1 1 d .
C12B C 0.45437(17) 0.04286(16) 0.17300(13) 0.0153(4) Uani 1 1 d .
C13B C 0.49438(19) -0.10130(17) 0.22414(14) 0.0189(4) Uani 1 1 d .
H13B H 0.5148 -0.1239 0.2762 0.023 Uiso 1 1 calc R
C14B C 0.58348(19) -0.07955(18) 0.18157(15) 0.0218(5) Uani 1 1 d .
H14C H 0.6331 -0.0330 0.2111 0.026 Uiso 1 1 calc R
H14D H 0.6145 -0.1336 0.1751 0.026 Uiso 1 1 calc R
C15B C 0.54666(17) -0.04653(17) 0.10391(14) 0.0175(4) Uani 1 1 d .
H15B H 0.6043 -0.0325 0.0753 0.021 Uiso 1 1 calc R
C16B C 0.41913(19) -0.17013(16) 0.17648(14) 0.0191(5) Uani 1 1 d .
C17B C 0.6498(2) 0.23010(18) -0.20758(15) 0.0233(5) Uani 1 1 d .
H17B H 0.6465 0.2313 -0.2620 0.028 Uiso 1 1 calc R
C18B C 0.7227(2) 0.28793(18) -0.16180(15) 0.0241(5) Uani 1 1 d .
C19B C 0.7281(2) 0.28518(18) -0.08195(15) 0.0228(5) Uani 1 1 d .
H19B H 0.7788 0.3231 -0.0495 0.027 Uiso 1 1 calc R
C20B C 0.65902(18) 0.22678(17) -0.04977(14) 0.0174(4) Uani 1 1 d .
C21B C 0.41341(17) -0.16879(16) 0.09666(13) 0.0163(4) Uani 1 1 d .
C22B C 0.7970(3) 0.3522(2) -0.19618(18) 0.0354(7) Uani 1 1 d .
H22D H 0.7799 0.4126 -0.1931 0.053 Uiso 1 1 calc R
H22E H 0.7965 0.3342 -0.2503 0.053 Uiso 1 1 calc R
H22F H 0.8629 0.3517 -0.1675 0.053 Uiso 1 1 calc R
C23B C 0.2965(2) 0.09265(19) 0.36011(16) 0.0250(5) Uani 1 1 d .
H23D H 0.3451 0.1113 0.4059 0.037 Uiso 1 1 calc R
H23E H 0.2534 0.0383 0.3704 0.037 Uiso 1 1 calc R
H23F H 0.2568 0.1403 0.3476 0.037 Uiso 1 1 calc R
C24B C 0.73668(18) 0.21342(18) 0.07566(14) 0.0197(5) Uani 1 1 d .
H24B H 0.7948 0.2043 0.0555 0.024 Uiso 1 1 calc R
C25B C 0.73294(17) 0.21377(17) 0.15842(14) 0.0190(5) Uani 1 1 d .
C26B C 0.81385(19) 0.2091(2) 0.21240(17) 0.0285(6) Uani 1 1 d .
H26B H 0.8759 0.2040 0.1970 0.034 Uiso 1 1 calc R
C27B C 0.8031(2) 0.2118(2) 0.29032(17) 0.0328(7) Uani 1 1 d .
H27B H 0.8579 0.2093 0.3290 0.039 Uiso 1 1 calc R
C28B C 0.7116(2) 0.2182(2) 0.30992(16) 0.0294(6) Uani 1 1 d .
H28B H 0.7024 0.2199 0.3626 0.035 Uiso 1 1 calc R
C29B C 0.63278(19) 0.22212(19) 0.25231(14) 0.0215(5) Uani 1 1 d .
H29B H 0.5699 0.2264 0.2665 0.026 Uiso 1 1 calc R
S1SA S 0.03275(6) 0.24994(6) 0.02874(4) 0.03084(16) Uani 1 1 d .
O1SA O -0.0034(3) 0.2049(2) -0.04360(16) 0.0704(11) Uani 1 1 d .
O2SA O 0.12901(18) 0.23268(19) 0.06263(18) 0.0503(7) Uani 1 1 d .
O3SA O -0.03680(15) 0.24927(19) 0.08188(13) 0.0400(6) Uani 1 1 d .
C1SA C 0.0539(2) 0.3660(3) 0.0040(2) 0.0403(8) Uani 1 1 d .
F1SA F 0.10631(19) 0.37609(17) -0.05428(18) 0.0686(8) Uani 1 1 d .
F2SA F 0.10070(18) 0.41769(18) 0.06325(19) 0.0717(8) Uani 1 1 d .
F3SA F -0.03005(16) 0.39694(17) -0.01834(16) 0.0597(7) Uani 1 1 d .
S1SB S 0.19845(5) 0.05016(5) 0.60514(4) 0.02672(15) Uani 1 1 d .
O1SB O 0.22493(16) 0.09084(14) 0.68262(13) 0.0315(5) Uani 1 1 d .
O2SB O 0.17538(17) 0.11366(16) 0.54760(14) 0.0383(5) Uani 1 1 d .
O3SB O 0.13591(17) -0.03408(17) 0.59969(15) 0.0434(6) Uani 1 1 d .
C1SB C 0.3161(2) 0.0224(2) 0.58365(18) 0.0296(6) Uani 1 1 d .
F1SB F 0.38061(14) 0.09563(14) 0.58338(13) 0.0416(5) Uani 1 1 d .
F2SB F 0.35380(15) -0.03070(14) 0.63519(12) 0.0432(5) Uani 1 1 d .
F3SB F 0.30502(17) -0.01865(14) 0.51406(12) 0.0440(5) Uani 1 1 d .
S1SC S 0.72041(6) 0.27461(5) 0.53535(5) 0.03163(16) Uani 1 1 d .
O1SC O 0.76643(15) 0.21331(16) 0.49588(12) 0.0319(5) Uani 1 1 d .
O2SC O 0.7173(2) 0.35767(18) 0.49889(18) 0.0576(8) Uani 1 1 d .
O3SC O 0.7473(3) 0.2819(2) 0.61756(16) 0.0628(9) Uani 1 1 d .
C1SC C 0.5919(3) 0.2237(3) 0.5229(2) 0.0458(9) Uani 1 1 d .
F1SC F 0.5828(2) 0.1462(2) 0.5580(2) 0.0833(10) Uani 1 1 d .
F2SC F 0.55469(16) 0.2094(2) 0.45029(16) 0.0751(9) Uani 1 1 d .
F3SC F 0.5365(2) 0.2755(2) 0.55461(18) 0.0848(10) Uani 1 1 d .
S1SD S 0.48632(4) 0.40653(4) 0.21767(4) 0.01928(12) Uani 1 1 d .
O1SD O 0.52599(14) 0.37754(13) 0.15050(11) 0.0238(4) Uani 1 1 d .
O2SD O 0.46056(16) 0.33732(14) 0.26860(13) 0.0315(5) Uani 1 1 d .
O3SD O 0.53752(15) 0.48939(14) 0.25360(13) 0.0303(5) Uani 1 1 d .
C1SD C 0.3664(2) 0.4341(2) 0.17667(19) 0.0296(6) Uani 1 1 d .
F1SD F 0.37583(16) 0.49985(17) 0.12757(14) 0.0525(6) Uani 1 1 d .
F2SD F 0.31960(14) 0.46117(15) 0.23188(13) 0.0458(5) Uani 1 1 d .
F3SD F 0.30940(14) 0.36437(16) 0.13930(15) 0.0521(6) Uani 1 1 d .
O1M O 0.1670(3) 0.9258(3) 0.0381(3) 0.0967(14) Uani 1 1 d U
H1M H 0.1153 0.8882 0.0312 0.145 Uiso 1 1 calc R
C1M C 0.1846(5) 0.9538(5) 0.1084(3) 0.110(3) Uani 1 1 d U
H1M1 H 0.2531 0.9835 0.1200 0.165 Uiso 1 1 calc R
H1M2 H 0.1745 0.9031 0.1417 0.165 Uiso 1 1 calc R
H1M3 H 0.1400 0.9962 0.1175 0.165 Uiso 1 1 calc R
O1T O 0.2340(2) 0.0394(3) 0.9416(3) 0.0914(13) Uani 1 1 d U
H1T H 0.2048 0.0184 0.9776 0.137 Uiso 1 1 d R
C1T C 0.1596(4) 0.0495(4) 0.8718(4) 0.0856(18) Uani 1 1 d U
H1T1 H 0.0956 0.0537 0.8881 0.128 Uiso 1 1 calc R
H1T2 H 0.1531 -0.0025 0.8362 0.128 Uiso 1 1 calc R
H1T3 H 0.1818 0.1038 0.8458 0.128 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
N1A Cu1A N4A 173.63(10) . .
N1A Cu1A N3A 96.58(8) . .
N4A Cu1A N3A 80.96(8) . .
N1A Cu1A N2A 79.81(8) . .
N4A Cu1A N2A 106.29(9) . .
N3A Cu1A N2A 129.98(8) . .
N1A Cu1A O3A 92.58(8) . .
N4A Cu1A O3A 85.90(8) . .
N3A Cu1A O3A 141.92(8) . .
N2A Cu1A O3A 88.01(8) . .
C12A O1A C15A 117.28(19) . .
C21A O2A C15A 118.74(18) . .
C30A O3A Cu1A 123.47(16) . .
C1A N1A C5A 119.4(2) . .
C1A N1A Cu1A 125.45(17) . .
C5A N1A Cu1A 115.04(17) . .
C6A N2A C7A 120.5(2) . .
C6A N2A Cu1A 112.77(17) . .
C7A N2A Cu1A 126.68(15) . .
C24A N3A C20A 119.7(2) . .
C24A N3A Cu1A 113.80(17) . .
C20A N3A Cu1A 126.20(15) . .
C29A N4A C25A 118.7(2) . .
C29A N4A Cu1A 128.17(18) . .
C25A N4A Cu1A 112.87(17) . .
N1A C1A C2A 121.7(2) . .
C3A C2A C1A 118.9(3) . .
C2A C3A C4A 119.5(2) . .
C3A C4A C5A 118.7(2) . .
N1A C5A C4A 121.8(2) . .
N1A C5A C6A 115.1(2) . .
C4A C5A C6A 123.1(2) . .
N2A C6A C5A 117.1(2) . .
C8A C7A C12A 120.7(2) . .
C8A C7A N2A 121.6(2) . .
C12A C7A N2A 117.7(2) . .
C7A C8A C9A 120.7(2) . .
C8A C9A C10A 118.2(2) . .
C8A C9A C23A 120.5(2) . .
C10A C9A C23A 121.3(2) . .
C9A C10A C11A 121.8(2) . .
C12A C11A C10A 118.9(2) . .
C12A C11A C13A 118.4(2) . .
C10A C11A C13A 122.6(2) . .
O1A C12A C11A 124.3(2) . .
O1A C12A C7A 116.0(2) . .
C11A C12A C7A 119.7(2) . .
C16A C13A C11A 109.62(19) . .
C16A C13A C14A 108.1(2) . .
C11A C13A C14A 108.0(2) . .
C15A C14A C13A 106.83(19) . .
O1A C15A O2A 108.54(18) . .
O1A C15A C14A 112.1(2) . .
O2A C15A C14A 112.4(2) . .
C17A C16A C21A 118.9(2) . .
C17A C16A C13A 123.9(2) . .
C21A C16A C13A 117.1(2) . .
C16A C17A C18A 121.9(2) . 2_566
C19A C18A C17A 118.7(2) . 2_566
C19A C18A C22A 120.6(2) . .
C17A C18A C22A 120.7(2) 2_566 .
C18A C19A C20A 120.3(2) . .
C19A C20A C21A 120.5(2) . 2_566
C19A C20A N3A 122.1(2) . .
C21A C20A N3A 117.3(2) 2_566 .
O2A C21A C20A 116.2(2) . 2_566
O2A C21A C16A 124.1(2) . .
C20A C21A C16A 119.7(2) 2_566 .
N3A C24A C25A 116.3(2) . .
N4A C25A C26A 122.6(2) . .
N4A C25A C24A 115.1(2) . .
C26A C25A C24A 122.3(2) . .
C25A C26A C27A 118.0(3) . .
C28A C27A C26A 119.6(3) . .
C27A C28A C29A 118.9(3) . .
N4A C29A C28A 122.2(3) . .
N1B Cu1B N4B 168.19(9) . .
N1B Cu1B N2B 81.70(8) . .
N4B Cu1B N2B 104.58(8) . .
N1B Cu1B N3B 98.86(8) . .
N4B Cu1B N3B 81.81(8) . .
N2B Cu1B N3B 144.96(9) . .
N1B Cu1B O1SD 81.85(8) . .
N4B Cu1B O1SD 87.85(8) . .
N2B Cu1B O1SD 92.28(8) . .
N3B Cu1B O1SD 122.61(7) . .
C12B O1B C15B 117.92(19) . .
C21B O2B C15B 118.24(18) . .
C1B N1B C5B 118.7(2) . .
C1B N1B Cu1B 128.16(17) . .
C5B N1B Cu1B 113.10(16) . .
C6B N2B C7B 121.4(2) . .
C6B N2B Cu1B 113.81(16) . .
C7B N2B Cu1B 124.56(15) . .
C24B N3B C20B 119.8(2) . .
C24B N3B Cu1B 113.60(17) . .
C20B N3B Cu1B 126.55(16) . .
C29B N4B C25B 118.2(2) . .
C29B N4B Cu1B 128.78(17) . .
C25B N4B Cu1B 112.64(16) . .
N1B C1B C2B 121.9(2) . .
C3B C2B C1B 119.4(2) . .
C2B C3B C4B 119.0(3) . .
C5B C4B C3B 118.3(2) . .
N1B C5B C4B 122.6(2) . .
N1B C5B C6B 114.0(2) . .
C4B C5B C6B 123.4(2) . .
N2B C6B C5B 117.3(2) . .
C12B C7B C8B 120.7(2) . .
C12B C7B N2B 116.9(2) . .
C8B C7B N2B 122.4(2) . .
C7B C8B C9B 119.8(2) . .
C10B C9B C8B 118.5(2) . .
C10B C9B C23B 120.6(2) . .
C8B C9B C23B 120.8(2) . .
C11B C10B C9B 122.1(2) . .
C10B C11B C12B 118.9(2) . .
C10B C11B C13B 123.3(2) . .
C12B C11B C13B 117.7(2) . .
O1B C12B C11B 124.2(2) . .
O1B C12B C7B 115.8(2) . .
C11B C12B C7B 120.0(2) . .
C16B C13B C11B 108.0(2) . .
C16B C13B C14B 108.8(2) . .
C11B C13B C14B 108.3(2) . .
C15B C14B C13B 107.3(2) . .
O2B C15B O1B 108.57(19) . .
O2B C15B C14B 112.2(2) . .
O1B C15B C14B 111.8(2) . .
C21B C16B C17B 118.4(2) . 2_655
C21B C16B C13B 117.8(2) . .
C17B C16B C13B 123.7(2) 2_655 .
C18B C17B C16B 122.2(2) . 2_655
C17B C18B C19B 118.7(2) . .
C17B C18B C22B 121.7(2) . .
C19B C18B C22B 119.6(2) . .
C18B C19B C20B 119.9(2) . .
C21B C20B C19B 120.6(2) 2_655 .
C21B C20B N3B 118.2(2) 2_655 .
C19B C20B N3B 121.3(2) . .
O2B C21B C20B 115.9(2) . 2_655
O2B C21B C16B 123.9(2) . .
C20B C21B C16B 120.2(2) 2_655 .
N3B C24B C25B 117.5(2) . .
N4B C25B C26B 122.7(2) . .
N4B C25B C24B 114.2(2) . .
C26B C25B C24B 123.1(2) . .
C25B C26B C27B 118.7(3) . .
C28B C27B C26B 118.6(3) . .
C27B C28B C29B 119.7(3) . .
N4B C29B C28B 122.0(2) . .
O1SA S1SA O3SA 115.78(18) . .
O1SA S1SA O2SA 114.5(2) . .
O3SA S1SA O2SA 114.39(15) . .
O1SA S1SA C1SA 102.93(19) . .
O3SA S1SA C1SA 103.12(17) . .
O2SA S1SA C1SA 103.86(16) . .
F2SA C1SA F3SA 106.7(3) . .
F2SA C1SA F1SA 108.8(3) . .
F3SA C1SA F1SA 106.8(3) . .
F2SA C1SA S1SA 111.6(3) . .
F3SA C1SA S1SA 111.9(2) . .
F1SA C1SA S1SA 110.8(3) . .
O3SB S1SB O2SB 117.27(15) . .
O3SB S1SB O1SB 115.03(15) . .
O2SB S1SB O1SB 112.95(14) . .
O3SB S1SB C1SB 103.83(15) . .
O2SB S1SB C1SB 102.76(15) . .
O1SB S1SB C1SB 102.40(14) . .
F1SB C1SB F2SB 108.1(3) . .
F1SB C1SB F3SB 107.6(3) . .
F2SB C1SB F3SB 108.2(3) . .
F1SB C1SB S1SB 110.4(2) . .
F2SB C1SB S1SB 111.7(2) . .
F3SB C1SB S1SB 110.7(2) . .
O1SC S1SC O2SC 113.80(17) . .
O1SC S1SC O3SC 115.69(18) . .
O2SC S1SC O3SC 114.9(2) . .
O1SC S1SC C1SC 103.65(17) . .
O2SC S1SC C1SC 103.29(19) . .
O3SC S1SC C1SC 103.2(2) . .
F2SC C1SC F1SC 108.9(4) . .
F2SC C1SC F3SC 107.3(3) . .
F1SC C1SC F3SC 106.9(3) . .
F2SC C1SC S1SC 112.1(2) . .
F1SC C1SC S1SC 110.0(3) . .
F3SC C1SC S1SC 111.4(3) . .
O2SD S1SD O3SD 116.02(14) . .
O2SD S1SD O1SD 114.81(13) . .
O3SD S1SD O1SD 114.13(12) . .
O2SD S1SD C1SD 102.67(14) . .
O3SD S1SD C1SD 103.54(14) . .
O1SD S1SD C1SD 103.23(14) . .
S1SD O1SD Cu1B 138.15(12) . .
F3SD C1SD F2SD 107.7(2) . .
F3SD C1SD F1SD 108.0(3) . .
F2SD C1SD F1SD 107.5(3) . .
F3SD C1SD S1SD 111.6(2) . .
F2SD C1SD S1SD 110.5(2) . .
F1SD C1SD S1SD 111.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N1A 1.984(2) .
Cu1A N4A 1.991(2) .
Cu1A N3A 2.016(2) .
Cu1A N2A 2.105(2) .
Cu1A O3A 2.1732(18) .
O1A C12A 1.368(3) .
O1A C15A 1.427(3) .
O2A C21A 1.367(3) .
O2A C15A 1.431(3) .
O3A C30A 1.446(3) .
N1A C1A 1.339(3) .
N1A C5A 1.346(3) .
N2A C6A 1.272(3) .
N2A C7A 1.428(3) .
N3A C24A 1.280(3) .
N3A C20A 1.419(3) .
N4A C29A 1.331(3) .
N4A C25A 1.341(3) .
C1A C2A 1.391(4) .
C2A C3A 1.380(4) .
C3A C4A 1.387(4) .
C4A C5A 1.387(3) .
C5A C6A 1.470(4) .
C7A C8A 1.387(3) .
C7A C12A 1.395(3) .
C8A C9A 1.391(4) .
C9A C10A 1.396(3) .
C9A C23A 1.503(3) .
C10A C11A 1.399(3) .
C11A C12A 1.392(3) .
C11A C13A 1.518(3) .
C13A C16A 1.503(4) .
C13A C14A 1.536(3) .
C14A C15A 1.508(3) .
C16A C17A 1.389(4) .
C16A C21A 1.398(3) .
C17A C18A 1.394(4) 2_566
C18A C19A 1.391(4) .
C18A C17A 1.394(4) 2_566
C18A C22A 1.514(4) .
C19A C20A 1.391(4) .
C20A C21A 1.397(3) 2_566
C21A C20A 1.397(3) 2_566
C24A C25A 1.466(4) .
C25A C26A 1.383(4) .
C26A C27A 1.386(4) .
C27A C28A 1.374(5) .
C28A C29A 1.383(4) .
Cu1B N1B 1.984(2) .
Cu1B N4B 1.984(2) .
Cu1B N2B 1.9949(19) .
Cu1B N3B 1.998(2) .
Cu1B O1SD 2.433(2) .
O1B C12B 1.380(3) .
O1B C15B 1.433(3) .
O2B C21B 1.377(3) .
O2B C15B 1.423(3) .
N1B C1B 1.337(3) .
N1B C5B 1.343(3) .
N2B C6B 1.268(3) .
N2B C7B 1.425(3) .
N3B C24B 1.275(3) .
N3B C20B 1.423(3) .
N4B C29B 1.335(3) .
N4B C25B 1.356(3) .
C1B C2B 1.384(4) .
C2B C3B 1.378(4) .
C3B C4B 1.391(4) .
C4B C5B 1.382(4) .
C5B C6B 1.472(3) .
C7B C12B 1.390(3) .
C7B C8B 1.393(3) .
C8B C9B 1.394(3) .
C9B C10B 1.391(4) .
C9B C23B 1.507(4) .
C10B C11B 1.386(4) .
C11B C12B 1.387(3) .
C11B C13B 1.517(4) .
C13B C16B 1.507(3) .
C13B C14B 1.530(4) .
C14B C15B 1.508(4) .
C16B C21B 1.391(3) .
C16B C17B 1.396(3) 2_655
C17B C18B 1.384(4) .
C17B C16B 1.396(3) 2_655
C18B C19B 1.393(4) .
C18B C22B 1.509(4) .
C19B C20B 1.394(3) .
C20B C21B 1.390(3) 2_655
C21B C20B 1.390(3) 2_655
C24B C25B 1.459(3) .
C25B C26B 1.373(4) .
C26B C27B 1.395(4) .
C27B C28B 1.376(4) .
C28B C29B 1.389(4) .
S1SA O1SA 1.417(3) .
S1SA O3SA 1.430(2) .
S1SA O2SA 1.445(3) .
S1SA C1SA 1.811(4) .
C1SA F2SA 1.319(4) .
C1SA F3SA 1.329(4) .
C1SA F1SA 1.333(4) .
S1SB O3SB 1.427(2) .
S1SB O2SB 1.445(2) .
S1SB O1SB 1.455(2) .
S1SB C1SB 1.828(3) .
C1SB F1SB 1.320(4) .
C1SB F2SB 1.326(4) .
C1SB F3SB 1.336(4) .
S1SC O1SC 1.420(2) .
S1SC O2SC 1.427(3) .
S1SC O3SC 1.435(3) .
S1SC C1SC 1.815(4) .
C1SC F2SC 1.305(5) .
C1SC F1SC 1.336(5) .
C1SC F3SC 1.338(5) .
S1SD O2SD 1.430(2) .
S1SD O3SD 1.434(2) .
S1SD O1SD 1.453(2) .
S1SD C1SD 1.826(3) .
C1SD F3SD 1.323(4) .
C1SD F2SD 1.327(4) .
C1SD F1SD 1.334(4) .
O1M C1M 1.272(6) .
O1T C1T 1.512(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1A Cu1A O3A C30A 11.7(2) . .
N4A Cu1A O3A C30A -174.5(2) . .
N3A Cu1A O3A C30A 115.8(2) . .
N2A Cu1A O3A C30A -68.0(2) . .
N4A Cu1A N1A C1A 17.5(9) . .
N3A Cu1A N1A C1A -49.4(2) . .
N2A Cu1A N1A C1A -178.9(2) . .
O3A Cu1A N1A C1A 93.6(2) . .
N4A Cu1A N1A C5A -166.0(7) . .
N3A Cu1A N1A C5A 127.04(18) . .
N2A Cu1A N1A C5A -2.48(17) . .
O3A Cu1A N1A C5A -89.98(18) . .
N1A Cu1A N2A C6A 0.07(18) . .
N4A Cu1A N2A C6A 178.20(18) . .
N3A Cu1A N2A C6A -90.0(2) . .
O3A Cu1A N2A C6A 93.05(18) . .
N1A Cu1A N2A C7A -176.3(2) . .
N4A Cu1A N2A C7A 1.8(2) . .
N3A Cu1A N2A C7A 93.6(2) . .
O3A Cu1A N2A C7A -83.4(2) . .
N1A Cu1A N3A C24A 165.4(2) . .
N4A Cu1A N3A C24A -8.6(2) . .
N2A Cu1A N3A C24A -112.4(2) . .
O3A Cu1A N3A C24A 62.7(2) . .
N1A Cu1A N3A C20A -8.5(2) . .
N4A Cu1A N3A C20A 177.4(2) . .
N2A Cu1A N3A C20A 73.7(2) . .
O3A Cu1A N3A C20A -111.3(2) . .
N1A Cu1A N4A C29A 115.6(8) . .
N3A Cu1A N4A C29A -176.7(3) . .
N2A Cu1A N4A C29A -47.5(3) . .
O3A Cu1A N4A C29A 39.2(3) . .
N1A Cu1A N4A C25A -58.9(9) . .
N3A Cu1A N4A C25A 8.82(19) . .
N2A Cu1A N4A C25A 137.96(19) . .
O3A Cu1A N4A C25A -135.3(2) . .
C5A N1A C1A C2A -2.5(4) . .
Cu1A N1A C1A C2A 173.8(2) . .
N1A C1A C2A C3A 1.1(4) . .
C1A C2A C3A C4A 0.8(4) . .
C2A C3A C4A C5A -1.4(4) . .
C1A N1A C5A C4A 1.9(4) . .
Cu1A N1A C5A C4A -174.8(2) . .
C1A N1A C5A C6A -179.0(2) . .
Cu1A N1A C5A C6A 4.3(3) . .
C3A C4A C5A N1A 0.0(4) . .
C3A C4A C5A C6A -179.0(2) . .
C7A N2A C6A C5A 178.8(2) . .
Cu1A N2A C6A C5A 2.2(3) . .
N1A C5A C6A N2A -4.4(3) . .
C4A C5A C6A N2A 174.7(2) . .
C6A N2A C7A C8A -70.8(3) . .
Cu1A N2A C7A C8A 105.4(2) . .
C6A N2A C7A C12A 113.0(3) . .
Cu1A N2A C7A C12A -70.9(3) . .
C12A C7A C8A C9A 1.5(4) . .
N2A C7A C8A C9A -174.6(2) . .
C7A C8A C9A C10A -2.0(4) . .
C7A C8A C9A C23A 178.2(2) . .
C8A C9A C10A C11A 1.0(4) . .
C23A C9A C10A C11A -179.2(2) . .
C9A C10A C11A C12A 0.5(4) . .
C9A C10A C11A C13A -176.5(2) . .
C15A O1A C12A C11A 4.9(3) . .
C15A O1A C12A C7A -173.6(2) . .
C10A C11A C12A O1A -179.5(2) . .
C13A C11A C12A O1A -2.4(4) . .
C10A C11A C12A C7A -1.0(3) . .
C13A C11A C12A C7A 176.1(2) . .
C8A C7A C12A O1A 178.7(2) . .
N2A C7A C12A O1A -5.1(3) . .
C8A C7A C12A C11A 0.1(4) . .
N2A C7A C12A C11A 176.3(2) . .
C12A C11A C13A C16A -87.8(3) . .
C10A C11A C13A C16A 89.2(3) . .
C12A C11A C13A C14A 29.7(3) . .
C10A C11A C13A C14A -153.3(2) . .
C16A C13A C14A C15A 60.8(3) . .
C11A C13A C14A C15A -57.7(3) . .
C12A O1A C15A O2A 88.5(2) . .
C12A O1A C15A C14A -36.3(3) . .
C21A O2A C15A O1A -95.8(2) . .
C21A O2A C15A C14A 28.8(3) . .
C13A C14A C15A O1A 63.2(3) . .
C13A C14A C15A O2A -59.4(3) . .
C11A C13A C16A C17A -94.3(3) . .
C14A C13A C16A C17A 148.3(2) . .
C11A C13A C16A C21A 82.9(3) . .
C14A C13A C16A C21A -34.5(3) . .
C21A C16A C17A C18A -1.7(4) . 2_566
C13A C16A C17A C18A 175.5(2) . 2_566
C17A C18A C19A C20A -0.4(4) 2_566 .
C22A C18A C19A C20A -179.4(2) . .
C18A C19A C20A C21A 0.9(4) . 2_566
C18A C19A C20A N3A -178.1(2) . .
C24A N3A C20A C19A -54.5(3) . .
Cu1A N3A C20A C19A 119.2(2) . .
C24A N3A C20A C21A 126.5(3) . 2_566
Cu1A N3A C20A C21A -59.9(3) . 2_566
C15A O2A C21A C20A 180.0(2) . 2_566
C15A O2A C21A C16A 0.6(3) . .
C17A C16A C21A O2A -179.5(2) . .
C13A C16A C21A O2A 3.2(3) . .
C17A C16A C21A C20A 1.2(3) . 2_566
C13A C16A C21A C20A -176.1(2) . 2_566
C20A N3A C24A C25A -178.8(2) . .
Cu1A N3A C24A C25A 6.8(3) . .
C29A N4A C25A C26A -0.8(4) . .
Cu1A N4A C25A C26A 174.3(2) . .
C29A N4A C25A C24A 177.1(3) . .
Cu1A N4A C25A C24A -7.9(3) . .
N3A C24A C25A N4A 0.7(4) . .
N3A C24A C25A C26A 178.5(3) . .
N4A C25A C26A C27A 0.8(5) . .
C24A C25A C26A C27A -176.9(3) . .
C25A C26A C27A C28A -0.5(5) . .
C26A C27A C28A C29A 0.2(5) . .
C25A N4A C29A C28A 0.4(5) . .
Cu1A N4A C29A C28A -173.8(2) . .
C27A C28A C29A N4A -0.1(5) . .
N4B Cu1B N1B C1B 52.9(5) . .
N2B Cu1B N1B C1B 175.9(2) . .
N3B Cu1B N1B C1B -39.5(2) . .
O1SD Cu1B N1B C1B 82.4(2) . .
N4B Cu1B N1B C5B -125.1(4) . .
N2B Cu1B N1B C5B -2.08(18) . .
N3B Cu1B N1B C5B 142.48(18) . .
O1SD Cu1B N1B C5B -95.61(18) . .
N1B Cu1B N2B C6B 2.44(19) . .
N4B Cu1B N2B C6B 172.23(19) . .
N3B Cu1B N2B C6B -91.2(2) . .
O1SD Cu1B N2B C6B 83.9(2) . .
N1B Cu1B N2B C7B 177.5(2) . .
N4B Cu1B N2B C7B -12.7(2) . .
N3B Cu1B N2B C7B 83.9(2) . .
O1SD Cu1B N2B C7B -101.05(19) . .
N1B Cu1B N3B C24B 167.91(19) . .
N4B Cu1B N3B C24B -0.17(19) . .
N2B Cu1B N3B C24B -103.9(2) . .
O1SD Cu1B N3B C24B 82.0(2) . .
N1B Cu1B N3B C20B -14.5(2) . .
N4B Cu1B N3B C20B 177.4(2) . .
N2B Cu1B N3B C20B 73.7(3) . .
O1SD Cu1B N3B C20B -100.5(2) . .
N1B Cu1B N4B C29B 82.0(5) . .
N2B Cu1B N4B C29B -39.0(2) . .
N3B Cu1B N4B C29B 176.2(2) . .
O1SD Cu1B N4B C29B 52.8(2) . .
N1B Cu1B N4B C25B -91.1(4) . .
N2B Cu1B N4B C25B 147.87(17) . .
N3B Cu1B N4B C25B 3.05(17) . .
O1SD Cu1B N4B C25B -120.33(18) . .
C5B N1B C1B C2B -2.9(4) . .
Cu1B N1B C1B C2B 179.1(2) . .
N1B C1B C2B C3B 0.4(4) . .
C1B C2B C3B C4B 1.2(5) . .
C2B C3B C4B C5B -0.2(5) . .
C1B N1B C5B C4B 4.1(4) . .
Cu1B N1B C5B C4B -177.7(2) . .
C1B N1B C5B C6B -176.8(2) . .
Cu1B N1B C5B C6B 1.5(3) . .
C3B C4B C5B N1B -2.5(5) . .
C3B C4B C5B C6B 178.4(3) . .
C7B N2B C6B C5B -177.6(2) . .
Cu1B N2B C6B C5B -2.3(3) . .
N1B C5B C6B N2B 0.6(4) . .
C4B C5B C6B N2B 179.8(3) . .
C6B N2B C7B C12B 117.0(3) . .
Cu1B N2B C7B C12B -57.7(3) . .
C6B N2B C7B C8B -64.6(3) . .
Cu1B N2B C7B C8B 120.7(2) . .
C12B C7B C8B C9B 0.6(3) . .
N2B C7B C8B C9B -177.7(2) . .
C7B C8B C9B C10B -1.2(3) . .
C7B C8B C9B C23B 176.8(2) . .
C8B C9B C10B C11B 0.3(4) . .
C23B C9B C10B C11B -177.6(2) . .
C9B C10B C11B C12B 1.1(4) . .
C9B C10B C11B C13B -174.9(2) . .
C15B O1B C12B C11B 4.3(3) . .
C15B O1B C12B C7B -174.30(19) . .
C10B C11B C12B O1B 179.9(2) . .
C13B C11B C12B O1B -3.9(3) . .
C10B C11B C12B C7B -1.6(3) . .
C13B C11B C12B C7B 174.6(2) . .
C8B C7B C12B O1B 179.4(2) . .
N2B C7B C12B O1B -2.1(3) . .
C8B C7B C12B C11B 0.8(3) . .
N2B C7B C12B C11B 179.2(2) . .
C10B C11B C13B C16B 90.3(3) . .
C12B C11B C13B C16B -85.7(3) . .
C10B C11B C13B C14B -152.0(2) . .
C12B C11B C13B C14B 32.0(3) . .
C16B C13B C14B C15B 58.1(3) . .
C11B C13B C14B C15B -59.0(2) . .
C21B O2B C15B O1B -90.6(2) . .
C21B O2B C15B C14B 33.4(3) . .
C12B O1B C15B O2B 90.4(2) . .
C12B O1B C15B C14B -33.9(3) . .
C13B C14B C15B O2B -60.6(3) . .
C13B C14B C15B O1B 61.6(3) . .
C11B C13B C16B C21B 85.7(3) . .
C14B C13B C16B C21B -31.6(3) . .
C11B C13B C16B C17B -89.1(3) . 2_655
C14B C13B C16B C17B 153.6(3) . 2_655
C16B C17B C18B C19B 0.9(5) 2_655 .
C16B C17B C18B C22B 179.8(3) 2_655 .
C17B C18B C19B C20B -1.9(4) . .
C22B C18B C19B C20B 179.2(3) . .
C18B C19B C20B C21B 2.3(4) . 2_655
C18B C19B C20B N3B -176.4(3) . .
C24B N3B C20B C21B 125.1(3) . 2_655
Cu1B N3B C20B C21B -52.3(3) . 2_655
C24B N3B C20B C19B -56.1(4) . .
Cu1B N3B C20B C19B 126.4(2) . .
C15B O2B C21B C20B 175.4(2) . 2_655
C15B O2B C21B C16B -4.1(4) . .
C17B C16B C21B O2B 178.8(2) 2_655 .
C13B C16B C21B O2B 3.8(4) . .
C17B C16B C21B C20B -0.6(4) 2_655 2_655
C13B C16B C21B C20B -175.7(2) . 2_655
C20B N3B C24B C25B 179.6(2) . .
Cu1B N3B C24B C25B -2.7(3) . .
C29B N4B C25B C26B 0.3(4) . .
Cu1B N4B C25B C26B 174.2(2) . .
C29B N4B C25B C24B -179.1(2) . .
Cu1B N4B C25B C24B -5.2(3) . .
N3B C24B C25B N4B 5.3(4) . .
N3B C24B C25B C26B -174.0(3) . .
N4B C25B C26B C27B -0.7(5) . .
C24B C25B C26B C27B 178.6(3) . .
C25B C26B C27B C28B 0.7(5) . .
C26B C27B C28B C29B -0.3(5) . .
C25B N4B C29B C28B 0.1(4) . .
Cu1B N4B C29B C28B -172.7(2) . .
C27B C28B C29B N4B -0.1(5) . .
O1SA S1SA C1SA F2SA -171.4(3) . .
O3SA S1SA C1SA F2SA 67.9(3) . .
O2SA S1SA C1SA F2SA -51.8(3) . .
O1SA S1SA C1SA F3SA 69.1(3) . .
O3SA S1SA C1SA F3SA -51.6(3) . .
O2SA S1SA C1SA F3SA -171.2(3) . .
O1SA S1SA C1SA F1SA -49.9(3) . .
O3SA S1SA C1SA F1SA -170.7(3) . .
O2SA S1SA C1SA F1SA 69.7(3) . .
O3SB S1SB C1SB F1SB 177.3(2) . .
O2SB S1SB C1SB F1SB 54.6(2) . .
O1SB S1SB C1SB F1SB -62.7(2) . .
O3SB S1SB C1SB F2SB -62.4(2) . .
O2SB S1SB C1SB F2SB 174.9(2) . .
O1SB S1SB C1SB F2SB 57.6(2) . .
O3SB S1SB C1SB F3SB 58.3(2) . .
O2SB S1SB C1SB F3SB -64.4(2) . .
O1SB S1SB C1SB F3SB 178.3(2) . .
O1SC S1SC C1SC F2SC -57.2(3) . .
O2SC S1SC C1SC F2SC 61.7(4) . .
O3SC S1SC C1SC F2SC -178.3(3) . .
O1SC S1SC C1SC F1SC 64.0(3) . .
O2SC S1SC C1SC F1SC -177.0(3) . .
O3SC S1SC C1SC F1SC -57.0(3) . .
O1SC S1SC C1SC F3SC -177.6(3) . .
O2SC S1SC C1SC F3SC -58.6(3) . .
O3SC S1SC C1SC F3SC 61.4(3) . .
O2SD S1SD O1SD Cu1B 9.8(2) . .
O3SD S1SD O1SD Cu1B 147.21(16) . .
C1SD S1SD O1SD Cu1B -101.15(18) . .
N1B Cu1B O1SD S1SD 117.38(18) . .
N4B Cu1B O1SD S1SD -68.42(18) . .
N2B Cu1B O1SD S1SD 36.10(18) . .
N3B Cu1B O1SD S1SD -147.28(16) . .
O2SD S1SD C1SD F3SD -60.2(3) . .
O3SD S1SD C1SD F3SD 178.7(2) . .
O1SD S1SD C1SD F3SD 59.4(3) . .
O2SD S1SD C1SD F2SD 59.6(2) . .
O3SD S1SD C1SD F2SD -61.5(2) . .
O1SD S1SD C1SD F2SD 179.2(2) . .
O2SD S1SD C1SD F1SD 179.0(2) . .
O3SD S1SD C1SD F1SD 57.9(3) . .
O1SD S1SD C1SD F1SD -61.3(3) . .
