#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:45:45 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/04/1550409.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_1550409
loop_
_publ_author_name
'Liu, Yanju'
'Han, Yongzhen'
'Zhang, Zongyao'
'Zhang, Wei'
'Lai, Wenzhen'
'Wang, Yong'
'Cao, Rui'
_publ_section_title
;
 Low overpotential water oxidation at neutral pH catalyzed by a copper(II)
 porphyrin
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04529A
_journal_year                    2019
_chemical_formula_sum            'C48 H36 Cu F12 N8 O14.13 S4'
_chemical_formula_weight         1370.76
_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
;
2018-04-10 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.297(3)
_cell_angle_beta                 112.765(2)
_cell_angle_gamma                102.854(2)
_cell_formula_units_Z            3
_cell_length_a                   16.1504(11)
_cell_length_b                   16.2726(12)
_cell_length_c                   17.8745(13)
_cell_measurement_reflns_used    9227
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.55
_cell_volume                     4059.7(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73999
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8234
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.418
_refine_diff_density_min         -3.902
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         16605
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+28.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2578
_reflns_number_gt                14390
_reflns_number_total             16605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc04529a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1550409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 1.0000 1.0000 0.0132(2) Uani 1 2 d S
Cu2 Cu 0.12360(4) 0.02133(4) 0.31985(4) 0.01469(18) Uani 1 1 d .
S5 S 0.40401(9) 0.84112(8) 0.85680(8) 0.0183(3) Uani 1 1 d .
S4 S 0.25760(10) 0.81719(9) 0.51193(9) 0.0228(3) Uani 1 1 d .
S2 S 0.54342(13) 0.28609(12) 0.77489(10) 0.0352(4) Uani 1 1 d .
S1 S 0.74588(14) 0.50719(12) 0.20007(12) 0.0401(4) Uani 1 1 d .
S3 S 0.87102(14) 0.56317(12) 0.62233(11) 0.0420(4) Uani 1 1 d .
F14 F 0.4832(3) 0.9638(3) 0.8043(3) 0.0422(10) Uani 1 1 d .
F13 F 0.3503(3) 0.9689(3) 0.8005(3) 0.0436(10) Uani 1 1 d .
F11 F 0.3706(3) 0.9641(3) 0.5194(4) 0.0547(13) Uani 1 1 d .
F12 F 0.2355(4) 0.9717(3) 0.5091(4) 0.0552(13) Uani 1 1 d .
F15 F 0.4743(5) 1.0135(3) 0.9187(3) 0.0654(16) Uani 1 1 d .
F1 F 0.7623(4) 0.6665(3) 0.2722(3) 0.0583(13) Uani 1 1 d .
F7 F 0.4113(5) 0.1453(3) 0.6623(4) 0.084(2) Uani 1 1 d .
F2 F 0.6210(4) 0.5889(4) 0.1820(4) 0.0750(17) Uani 1 1 d .
F10 F 0.3387(5) 0.9664(3) 0.6274(3) 0.0743(18) Uani 1 1 d .
F6 F 0.7984(5) 0.4134(3) 0.5091(4) 0.083(2) Uani 1 1 d .
F9 F 0.4521(7) 0.1446(5) 0.7942(6) 0.115(3) Uani 1 1 d .
F5 F 0.7917(6) 0.5229(5) 0.4587(4) 0.115(3) Uani 1 1 d .
F3 F 0.6835(5) 0.5659(4) 0.3053(4) 0.0776(19) Uani 1 1 d .
F8 F 0.3647(4) 0.2205(4) 0.7396(4) 0.0743(17) Uani 1 1 d .
F4 F 0.9241(6) 0.5020(5) 0.5133(6) 0.125(4) Uani 1 1 d .
O12 O 0.1887(3) 0.8002(3) 0.5443(3) 0.0290(9) Uani 1 1 d .
O13 O 0.3545(3) 0.7885(3) 0.7702(3) 0.0271(9) Uani 1 1 d .
O14 O 0.4963(3) 0.8336(3) 0.9036(3) 0.0296(9) Uani 1 1 d .
O11 O 0.3396(3) 0.7920(3) 0.5518(3) 0.0314(9) Uani 1 1 d .
O15 O 0.3466(3) 0.8414(3) 0.9020(3) 0.0328(10) Uani 1 1 d .
O4 O 0.5172(4) 0.3286(3) 0.7090(3) 0.0385(11) Uani 1 1 d .
O7 O 0.9184(4) 0.6487(3) 0.6237(3) 0.0422(12) Uani 1 1 d .
O10 O 0.2189(3) 0.7971(4) 0.4211(3) 0.0389(11) Uani 1 1 d .
O2 O 0.6764(4) 0.4241(4) 0.1743(4) 0.0557(15) Uani 1 1 d .
O1 O 0.7613(7) 0.5403(5) 0.1355(5) 0.080(3) Uani 1 1 d .
O6 O 0.5569(5) 0.3349(5) 0.8555(3) 0.0649(19) Uani 1 1 d .
O5 O 0.6134(5) 0.2440(5) 0.7768(4) 0.0589(17) Uani 1 1 d .
O3 O 0.8317(4) 0.5158(4) 0.2703(5) 0.0651(19) Uani 1 1 d .
O9 O 0.9248(6) 0.5228(5) 0.6786(5) 0.091(3) Uani 1 1 d .
N2 N 0.0016(3) 0.0144(3) 0.3280(3) 0.0158(8) Uani 1 1 d .
N10 N -0.0670(3) 0.8978(3) 0.8966(3) 0.0162(8) Uani 1 1 d .
N1 N 0.0539(3) -0.0784(3) 0.2160(3) 0.0179(9) Uani 1 1 d .
N7 N -0.0013(3) 0.2850(3) 0.6342(3) 0.0211(9) Uani 1 1 d .
N9 N 0.1234(3) 1.0022(3) 0.9976(3) 0.0152(8) Uani 1 1 d .
N3 N 0.1908(3) 0.1268(3) 0.4178(3) 0.0172(9) Uani 1 1 d .
N4 N 0.2464(3) 0.0171(3) 0.3194(3) 0.0176(9) Uani 1 1 d .
N6 N -0.3879(3) -0.2802(3) 0.0453(3) 0.0238(10) Uani 1 1 d .
N11 N 0.1412(3) 0.7122(3) 0.7160(3) 0.0182(9) Uani 1 1 d .
S6 S 0.8720(4) 0.6040(4) 0.9328(4) 0.234(3) Uani 1 1 d DU
N12 N 0.5093(3) 1.3013(3) 1.2699(3) 0.0225(10) Uani 1 1 d .
O4S O 0.6028(8) 0.5294(7) 0.8947(6) 0.084(3) Uani 0.80 1 d P
O3S O 0.5204(11) 0.4911(7) 0.6776(7) 0.107(4) Uani 0.80 1 d P
O2S O 0.6410(14) 0.6112(11) 0.6335(13) 0.163(7) Uani 0.80 1 d P
C28 C 0.0358(3) 0.1902(3) 0.5145(3) 0.0171(10) Uani 1 1 d .
C52 C 0.2821(4) 1.0438(3) 1.0266(3) 0.0187(10) Uani 1 1 d .
H52 H 0.3474 1.0764 1.0522 0.022 Uiso 1 1 calc R
N5 N 0.2499(4) -0.2767(4) 0.0307(3) 0.0301(11) Uani 1 1 d .
C15 C 0.4058(4) 0.0352(4) 0.3653(4) 0.0212(11) Uani 1 1 d .
H15 H 0.4724 0.0592 0.3979 0.025 Uiso 1 1 calc R
C33 C 0.0092(4) 0.1511(4) 0.5694(3) 0.0204(10) Uani 1 1 d .
H33 H 0.0041 0.0912 0.5662 0.024 Uiso 1 1 calc R
C38 C -0.2072(4) -0.1669(3) 0.1489(3) 0.0187(10) Uani 1 1 d .
C53 C 0.2371(4) 0.9710(3) 0.9599(3) 0.0192(10) Uani 1 1 d .
H53 H 0.2655 0.9415 0.9313 0.023 Uiso 1 1 calc R
C36 C -0.1506(4) -0.0387(4) 0.3131(3) 0.0200(10) Uani 1 1 d .
H36 H -0.2141 -0.0749 0.2919 0.024 Uiso 1 1 calc R
C18 C 0.4554(4) 0.1987(4) 0.4944(3) 0.0198(10) Uani 1 1 d .
C26 C 0.1530(4) 0.1694(3) 0.4629(3) 0.0189(10) Uani 1 1 d .
C55 C 0.0687(4) 0.8778(3) 0.8735(3) 0.0162(10) Uani 1 1 d .
C1 C -0.1088(4) -0.1068(3) 0.2006(3) 0.0175(10) Uani 1 1 d .
C61 C 0.0890(4) 0.7338(4) 0.8224(4) 0.0238(11) Uani 1 1 d .
H61 H 0.0682 0.7113 0.8602 0.029 Uiso 1 1 calc R
C44 C 0.2295(4) 1.1294(3) 1.1196(3) 0.0157(9) Uani 1 1 d .
C16 C 0.3349(4) 0.0683(3) 0.3780(3) 0.0183(10) Uani 1 1 d .
C57 C 0.1299(4) 0.8508(3) 0.7653(3) 0.0182(10) Uani 1 1 d .
H57 H 0.1376 0.9099 0.7635 0.022 Uiso 1 1 calc R
C27 C 0.0605(4) 0.1396(3) 0.4528(3) 0.0163(10) Uani 1 1 d .
C17 C 0.3546(4) 0.1447(3) 0.4391(3) 0.0188(10) Uani 1 1 d .
C51 C 0.2112(4) 1.0619(3) 1.0509(3) 0.0152(9) Uani 1 1 d .
C14 C 0.3590(4) -0.0367(4) 0.2979(3) 0.0205(10) Uani 1 1 d .
H14 H 0.3863 -0.0737 0.2751 0.025 Uiso 1 1 calc R
C56 C 0.0969(4) 0.8201(3) 0.8201(3) 0.0167(10) Uani 1 1 d .
C6 C 0.1877(4) -0.1051(3) 0.1933(3) 0.0195(10) Uani 1 1 d .
C65 C -0.1623(4) 0.8548(3) 0.8544(3) 0.0179(10) Uani 1 1 d .
C60 C 0.1115(4) 0.6807(4) 0.7694(4) 0.0244(11) Uani 1 1 d .
H60 H 0.1060 0.6217 0.7709 0.029 Uiso 1 1 calc R
C19 C 0.4900(4) 0.2851(4) 0.4946(4) 0.0249(11) Uani 1 1 d .
H19 H 0.4511 0.3095 0.4554 0.030 Uiso 1 1 calc R
C39 C -0.2857(4) -0.1368(4) 0.1240(3) 0.0214(11) Uani 1 1 d .
H39 H -0.2773 -0.0762 0.1432 0.026 Uiso 1 1 calc R
C43 C -0.2240(4) -0.2563(4) 0.1210(4) 0.0253(12) Uani 1 1 d .
H43 H -0.1726 -0.2794 0.1377 0.030 Uiso 1 1 calc R
C5 C 0.0921(4) -0.1139(4) 0.1664(3) 0.0210(11) Uani 1 1 d .
C4 C 0.0182(4) -0.1654(4) 0.0847(4) 0.0258(12) Uani 1 1 d .
H4 H 0.0262 -0.1935 0.0382 0.031 Uiso 1 1 calc R
C62 C -0.0279(4) 0.8576(3) 0.8514(3) 0.0187(10) Uani 1 1 d .
C40 C -0.3744(4) -0.1937(4) 0.0722(3) 0.0238(11) Uani 1 1 d .
H40 H -0.4270 -0.1722 0.0550 0.029 Uiso 1 1 calc R
C50 C 0.3955(4) 1.1637(4) 1.2303(3) 0.0207(10) Uani 1 1 d .
H50 H 0.3787 1.1067 1.2373 0.025 Uiso 1 1 calc R
C22 C 0.6071(4) 0.2172(4) 0.6059(4) 0.0230(11) Uani 1 1 d .
H22 H 0.6488 0.1936 0.6435 0.028 Uiso 1 1 calc R
C12 C 0.2758(5) -0.1334(4) 0.1068(4) 0.0268(12) Uani 1 1 d .
H12 H 0.3077 -0.0722 0.1233 0.032 Uiso 1 1 calc R
C3 C -0.0650(4) -0.1661(4) 0.0866(3) 0.0244(11) Uani 1 1 d .
H3 H -0.1264 -0.1951 0.0418 0.029 Uiso 1 1 calc R
C49 C 0.4857(4) 1.2205(4) 1.2795(4) 0.0234(11) Uani 1 1 d .
H49 H 0.5311 1.2025 1.3201 0.028 Uiso 1 1 calc R
C7 C 0.2118(4) -0.1652(4) 0.1373(3) 0.0225(11) Uani 1 1 d .
C42 C -0.3145(4) -0.3123(4) 0.0692(4) 0.0272(12) Uani 1 1 d .
H42 H -0.3249 -0.3734 0.0504 0.033 Uiso 1 1 calc R
C32 C -0.0096(4) 0.1997(4) 0.6284(3) 0.0221(11) Uani 1 1 d .
H32 H -0.0285 0.1728 0.6651 0.027 Uiso 1 1 calc R
C66 C 0.4300(4) 0.9530(4) 0.8452(4) 0.0280(12) Uani 1 1 d .
C24 C 0.3069(4) 0.2470(4) 0.5239(4) 0.0271(12) Uani 1 1 d .
H24 H 0.3668 0.2896 0.5588 0.033 Uiso 1 1 calc R
C63 C -0.1006(4) 0.7904(4) 0.7773(4) 0.0263(12) Uani 1 1 d .
H63 H -0.0917 0.7547 0.7353 0.032 Uiso 1 1 calc R
C8 C 0.1694(5) -0.2552(4) 0.1146(4) 0.0310(13) Uani 1 1 d .
H8 H 0.1268 -0.2793 0.1359 0.037 Uiso 1 1 calc R
C20 C 0.5810(4) 0.3353(4) 0.5518(4) 0.0266(12) Uani 1 1 d .
H20 H 0.6043 0.3944 0.5519 0.032 Uiso 1 1 calc R
C46 C 0.3561(4) 1.2729(4) 1.1613(4) 0.0270(12) Uani 1 1 d .
H46 H 0.3120 1.2921 1.1208 0.032 Uiso 1 1 calc R
C69 C 0.7024(5) 0.5876(5) 0.2424(4) 0.0364(15) Uani 1 1 d .
C25 C 0.2251(4) 0.2445(4) 0.5282(4) 0.0273(12) Uani 1 1 d .
H25 H 0.2165 0.2850 0.5671 0.033 Uiso 1 1 calc R
C67 C 0.3032(5) 0.9362(4) 0.5450(5) 0.0343(14) Uani 1 1 d .
C21 C 0.7313(5) 0.3584(5) 0.6731(5) 0.0379(15) Uani 1 1 d .
H21A H 0.7431 0.4175 0.6655 0.057 Uiso 1 1 calc R
H21B H 0.7799 0.3340 0.6683 0.057 Uiso 1 1 calc R
H21C H 0.7334 0.3612 0.7290 0.057 Uiso 1 1 calc R
C10 C 0.2699(6) -0.3374(5) -0.0272(4) 0.0413(17) Uani 1 1 d .
H10A H 0.3195 -0.3599 0.0060 0.062 Uiso 1 1 calc R
H10B H 0.2911 -0.3058 -0.0620 0.062 Uiso 1 1 calc R
H10C H 0.2123 -0.3864 -0.0637 0.062 Uiso 1 1 calc R
C68 C 0.8477(6) 0.4961(5) 0.5251(5) 0.048(2) Uani 1 1 d .
C70 C 0.4381(8) 0.1946(5) 0.7418(7) 0.060(3) Uani 1 1 d .
O16 O 0.9609(8) 0.6608(8) 0.9284(7) 0.132(5) Uani 1 1 d DU
O18 O 0.8059(6) 0.6457(6) 0.9505(8) 0.141(5) Uani 1 1 d DU
F18 F 0.9420(12) 0.6327(11) 1.0825(12) 0.227(7) Uani 1 1 d DU
O1S O 0.4318(19) 0.4903(14) 0.5225(10) 0.200(11) Uani 0.80 1 d P
F16 F 0.8095(16) 0.5091(9) 0.9826(19) 0.353(15) Uani 1 1 d DU
C71 C 0.9028(13) 0.5582(16) 1.0138(10) 0.186(11) Uani 1 1 d DU
O17 O 0.8318(16) 0.5518(15) 0.8413(12) 0.302(17) Uani 1 1 d DU
N8 N 0.6367(3) 0.3015(3) 0.6072(3) 0.0246(10) Uani 1 1 d .
C54 C 0.1382(4) 0.9468(3) 0.9404(3) 0.0160(10) Uani 1 1 d .
C13 C 0.2596(4) -0.0462(3) 0.2672(3) 0.0193(10) Uani 1 1 d .
C2 C -0.0426(4) -0.1144(3) 0.1695(3) 0.0191(10) Uani 1 1 d .
C34 C -0.0089(4) 0.0643(3) 0.3915(3) 0.0164(10) Uani 1 1 d .
C45 C 0.3290(4) 1.1893(3) 1.1709(3) 0.0170(10) Uani 1 1 d .
C30 C 0.0219(4) 0.3238(4) 0.5814(4) 0.0225(11) Uani 1 1 d .
H30 H 0.0260 0.3837 0.5856 0.027 Uiso 1 1 calc R
C167 C 0.5168(4) 0.1647(4) 0.5505(4) 0.0202(10) Uani 1 1 d .
H167 H 0.4961 0.1053 0.5503 0.024 Uiso 1 1 calc R
C29 C 0.0400(4) 0.2772(4) 0.5205(3) 0.0201(10) Uani 1 1 d .
H29 H 0.0554 0.3051 0.4827 0.024 Uiso 1 1 calc R
C37 C -0.0860(4) -0.0476(3) 0.2776(3) 0.0163(10) Uani 1 1 d .
C23 C 0.2863(4) 0.1725(4) 0.4560(3) 0.0198(10) Uani 1 1 d .
C35 C -0.1036(4) 0.0315(3) 0.3828(3) 0.0182(10) Uani 1 1 d .
H35 H -0.1286 0.0544 0.4187 0.022 Uiso 1 1 calc R
C58 C 0.1514(4) 0.7954(4) 0.7136(3) 0.0197(10) Uani 1 1 d .
H58 H 0.1735 0.8166 0.6760 0.024 Uiso 1 1 calc R
C64 C -0.1838(4) 0.7885(4) 0.7794(4) 0.0262(12) Uani 1 1 d .
H64 H -0.2448 0.7508 0.7392 0.031 Uiso 1 1 calc R
C41 C -0.4844(4) -0.3411(4) -0.0109(4) 0.0339(14) Uani 1 1 d .
H41A H -0.5180 -0.3558 0.0230 0.051 Uiso 1 1 calc R
H41B H -0.4802 -0.3947 -0.0410 0.051 Uiso 1 1 calc R
H41C H -0.5189 -0.3129 -0.0518 0.051 Uiso 1 1 calc R
C47 C 0.4473(4) 1.3275(4) 1.2108(4) 0.0300(13) Uani 1 1 d .
H47 H 0.4666 1.3839 1.2033 0.036 Uiso 1 1 calc R
C59 C 0.1584(4) 0.6519(4) 0.6559(4) 0.0271(12) Uani 1 1 d .
H59A H 0.0986 0.6068 0.6161 0.041 Uiso 1 1 calc R
H59B H 0.2033 0.6240 0.6871 0.041 Uiso 1 1 calc R
H59C H 0.1845 0.6852 0.6247 0.041 Uiso 1 1 calc R
C11 C 0.2934(5) -0.1897(4) 0.0529(4) 0.0298(13) Uani 1 1 d .
H11 H 0.3363 -0.1673 0.0313 0.036 Uiso 1 1 calc R
C9 C 0.1896(5) -0.3098(4) 0.0607(4) 0.0342(14) Uani 1 1 d .
H9 H 0.1602 -0.3714 0.0448 0.041 Uiso 1 1 calc R
C48 C 0.6064(4) 1.3629(4) 1.3249(5) 0.0365(15) Uani 1 1 d .
H48A H 0.6428 1.3343 1.3640 0.055 Uiso 1 1 calc R
H48B H 0.6025 1.4155 1.3572 0.055 Uiso 1 1 calc R
H48C H 0.6377 1.3796 1.2899 0.055 Uiso 1 1 calc R
C31 C -0.0162(5) 0.3364(4) 0.7021(4) 0.0311(13) Uani 1 1 d .
H31A H 0.0447 0.3653 0.7518 0.047 Uiso 1 1 calc R
H31B H -0.0588 0.2970 0.7172 0.047 Uiso 1 1 calc R
H31C H -0.0443 0.3808 0.6820 0.047 Uiso 1 1 calc R
O8 O 0.7788(6) 0.5522(6) 0.6198(6) 0.088(3) Uani 1 1 d .
F17 F 0.975(4) 0.533(5) 1.017(4) 0.685(19) Uani 1 1 d DU
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
N10 Cu1 N10 180.0(3) . 2_577
N10 Cu1 N9 89.79(17) . .
N10 Cu1 N9 90.21(18) 2_577 .
N10 Cu1 N9 90.21(18) . 2_577
N10 Cu1 N9 89.79(17) 2_577 2_577
N9 Cu1 N9 180.0(2) . 2_577
N3 Cu2 N1 175.61(18) . .
N3 Cu2 N4 90.58(18) . .
N1 Cu2 N4 90.10(18) . .
N3 Cu2 N2 90.47(18) . .
N1 Cu2 N2 89.38(18) . .
N4 Cu2 N2 173.04(17) . .
O13 S5 O14 115.1(3) . .
O13 S5 O15 115.0(3) . .
O14 S5 O15 115.0(3) . .
O13 S5 C66 102.1(3) . .
O14 S5 C66 103.8(3) . .
O15 S5 C66 103.4(3) . .
O11 S4 O12 115.7(3) . .
O11 S4 O10 115.2(3) . .
O12 S4 O10 114.9(3) . .
O11 S4 C67 103.2(3) . .
O12 S4 C67 102.2(3) . .
O10 S4 C67 102.9(3) . .
O4 S2 O6 115.1(4) . .
O4 S2 O5 114.2(3) . .
O6 S2 O5 115.6(4) . .
O4 S2 C70 103.0(4) . .
O6 S2 C70 103.6(4) . .
O5 S2 C70 103.0(4) . .
O2 S1 O3 113.1(4) . .
O2 S1 O1 117.4(5) . .
O3 S1 O1 112.7(5) . .
O2 S1 C69 106.9(4) . .
O3 S1 C69 102.8(4) . .
O1 S1 C69 102.0(4) . .
O9 S3 O7 117.1(4) . .
O9 S3 O8 112.7(6) . .
O7 S3 O8 114.7(4) . .
O9 S3 C68 101.2(5) . .
O7 S3 C68 104.8(3) . .
O8 S3 C68 104.0(5) . .
C34 N2 C37 105.8(4) . .
C34 N2 Cu2 126.3(4) . .
C37 N2 Cu2 127.5(3) . .
C65 N10 C62 105.3(4) . .
C65 N10 Cu1 127.2(3) . .
C62 N10 Cu1 127.5(4) . .
C2 N1 C5 105.3(4) . .
C2 N1 Cu2 127.4(3) . .
C5 N1 Cu2 126.1(4) . .
C30 N7 C32 121.0(5) . .
C30 N7 C31 120.2(5) . .
C32 N7 C31 118.8(5) . .
C54 N9 C51 105.5(4) . .
C54 N9 Cu1 127.4(3) . .
C51 N9 Cu1 127.1(3) . .
C26 N3 C23 105.5(4) . .
C26 N3 Cu2 127.6(4) . .
C23 N3 Cu2 127.0(3) . .
C16 N4 C13 105.8(4) . .
C16 N4 Cu2 126.7(3) . .
C13 N4 Cu2 126.9(4) . .
C42 N6 C40 120.8(5) . .
C42 N6 C41 119.3(5) . .
C40 N6 C41 120.0(5) . .
C58 N11 C60 121.2(4) . .
C58 N11 C59 119.7(5) . .
C60 N11 C59 119.1(5) . .
O18 S6 O17 112.8(12) . .
O18 S6 O16 120.4(8) . .
O17 S6 O16 91.5(10) . .
O18 S6 C71 99.4(9) . .
O17 S6 C71 122.9(15) . .
O16 S6 C71 111.5(9) . .
C49 N12 C47 121.4(5) . .
C49 N12 C48 119.4(5) . .
C47 N12 C48 119.2(5) . .
C29 C28 C33 117.7(5) . .
C29 C28 C27 121.7(5) . .
C33 C28 C27 120.7(5) . .
C53 C52 C51 106.5(5) . .
C53 C52 H52 126.8 . .
C51 C52 H52 126.8 . .
C9 N5 C11 120.9(5) . .
C9 N5 C10 119.3(6) . .
C11 N5 C10 119.8(6) . .
C14 C15 C16 106.7(5) . .
C14 C15 H15 126.6 . .
C16 C15 H15 126.6 . .
C32 C33 C28 120.0(5) . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
C43 C38 C39 117.1(5) . .
C43 C38 C1 120.3(5) . .
C39 C38 C1 122.5(5) . .
C52 C53 C54 107.3(4) . .
C52 C53 H53 126.3 . .
C54 C53 H53 126.3 . .
C35 C36 C37 107.2(5) . .
C35 C36 H36 126.4 . .
C37 C36 H36 126.4 . .
C19 C18 C167 117.9(5) . .
C19 C18 C17 121.6(5) . .
C167 C18 C17 120.5(5) . .
N3 C26 C27 125.1(5) . .
N3 C26 C25 110.3(5) . .
C27 C26 C25 124.3(5) . .
C54 C55 C62 124.4(5) . .
C54 C55 C56 119.0(5) . .
C62 C55 C56 116.6(5) . .
C2 C1 C37 123.4(5) . .
C2 C1 C38 116.9(5) . .
C37 C1 C38 119.7(5) . .
C60 C61 C56 119.7(5) . .
C60 C61 H61 120.2 . .
C56 C61 H61 120.2 . .
C65 C44 C51 125.0(5) 2_577 .
C65 C44 C45 116.8(5) 2_577 .
C51 C44 C45 118.2(4) . .
N4 C16 C17 124.8(5) . .
N4 C16 C15 110.5(5) . .
C17 C16 C15 124.6(5) . .
C58 C57 C56 120.1(5) . .
C58 C57 H57 119.9 . .
C56 C57 H57 119.9 . .
C26 C27 C34 124.5(5) . .
C26 C27 C28 117.0(5) . .
C34 C27 C28 118.4(5) . .
C23 C17 C16 124.4(5) . .
C23 C17 C18 116.5(5) . .
C16 C17 C18 119.0(5) . .
N9 C51 C44 125.0(5) . .
N9 C51 C52 110.5(4) . .
C44 C51 C52 124.5(5) . .
C15 C14 C13 106.9(5) . .
C15 C14 H14 126.5 . .
C13 C14 H14 126.5 . .
C57 C56 C61 118.2(5) . .
C57 C56 C55 120.9(5) . .
C61 C56 C55 120.9(5) . .
C13 C6 C5 124.3(5) . .
C13 C6 C7 119.4(5) . .
C5 C6 C7 116.3(5) . .
N10 C65 C44 125.3(5) . 2_577
N10 C65 C64 110.6(4) . .
C44 C65 C64 124.1(5) 2_577 .
N11 C60 C61 120.5(5) . .
N11 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C20 C19 C18 119.8(5) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C40 C39 C38 120.6(5) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
C42 C43 C38 121.0(5) . .
C42 C43 H43 119.5 . .
C38 C43 H43 119.5 . .
N1 C5 C6 124.9(5) . .
N1 C5 C4 110.2(5) . .
C6 C5 C4 124.9(5) . .
C3 C4 C5 107.0(5) . .
C3 C4 H4 126.5 . .
C5 C4 H4 126.5 . .
N10 C62 C55 125.3(5) . .
N10 C62 C63 110.7(5) . .
C55 C62 C63 124.1(5) . .
N6 C40 C39 120.6(5) . .
N6 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C49 C50 C45 120.4(5) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
N8 C22 C167 120.5(5) . .
N8 C22 H22 119.8 . .
C167 C22 H22 119.8 . .
C11 C12 C7 120.4(6) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C4 C3 C2 107.0(5) . .
C4 C3 H3 126.5 . .
C2 C3 H3 126.5 . .
N12 C49 C50 119.8(5) . .
N12 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C8 C7 C12 118.1(5) . .
C8 C7 C6 120.0(5) . .
C12 C7 C6 121.9(5) . .
N6 C42 C43 119.9(5) . .
N6 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
N7 C32 C33 120.5(5) . .
N7 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
F15 C66 F14 108.0(6) . .
F15 C66 F13 107.4(5) . .
F14 C66 F13 107.2(5) . .
F15 C66 S5 112.4(4) . .
F14 C66 S5 111.0(4) . .
F13 C66 S5 110.6(4) . .
C25 C24 C23 107.0(5) . .
C25 C24 H24 126.5 . .
C23 C24 H24 126.5 . .
C64 C63 C62 106.5(5) . .
C64 C63 H63 126.7 . .
C62 C63 H63 126.7 . .
C9 C8 C7 119.6(6) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
N8 C20 C19 120.6(5) . .
N8 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C47 C46 C45 119.7(6) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
F1 C69 F2 108.3(6) . .
F1 C69 F3 108.1(6) . .
F2 C69 F3 107.3(7) . .
F1 C69 S1 112.8(5) . .
F2 C69 S1 110.1(5) . .
F3 C69 S1 110.0(5) . .
C24 C25 C26 107.2(5) . .
C24 C25 H25 126.4 . .
C26 C25 H25 126.4 . .
F10 C67 F12 108.6(6) . .
F10 C67 F11 109.5(6) . .
F12 C67 F11 105.9(5) . .
F10 C67 S4 111.1(5) . .
F12 C67 S4 111.4(5) . .
F11 C67 S4 110.2(5) . .
N8 C21 H21A 109.5 . .
N8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C10 H10A 109.5 . .
N5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
F4 C68 F6 111.4(8) . .
F4 C68 F5 102.5(9) . .
F6 C68 F5 103.3(7) . .
F4 C68 S3 112.9(6) . .
F6 C68 S3 114.4(6) . .
F5 C68 S3 111.2(6) . .
F9 C70 F8 107.1(7) . .
F9 C70 F7 109.5(7) . .
F8 C70 F7 106.2(9) . .
F9 C70 S2 110.9(9) . .
F8 C70 S2 112.2(6) . .
F7 C70 S2 110.7(5) . .
F17 C71 F16 129(4) . .
F17 C71 F18 104(4) . .
F16 C71 F18 120.4(17) . .
F17 C71 S6 107(3) . .
F16 C71 S6 88.8(12) . .
F18 C71 S6 100.6(15) . .
C20 N8 C22 120.9(5) . .
C20 N8 C21 120.0(5) . .
C22 N8 C21 119.0(5) . .
N9 C54 C55 125.5(5) . .
N9 C54 C53 110.1(4) . .
C55 C54 C53 124.4(5) . .
N4 C13 C6 124.2(5) . .
N4 C13 C14 109.9(5) . .
C6 C13 C14 125.8(5) . .
N1 C2 C1 124.6(5) . .
N1 C2 C3 110.2(5) . .
C1 C2 C3 125.0(5) . .
N2 C34 C27 125.0(5) . .
N2 C34 C35 110.2(4) . .
C27 C34 C35 124.7(5) . .
C50 C45 C46 118.4(5) . .
C50 C45 C44 120.8(5) . .
C46 C45 C44 120.8(5) . .
N7 C30 C29 120.5(5) . .
N7 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C22 C167 C18 120.1(5) . .
C22 C167 H167 119.9 . .
C18 C167 H167 119.9 . .
C28 C29 C30 120.4(5) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
N2 C37 C1 124.3(5) . .
N2 C37 C36 110.0(4) . .
C1 C37 C36 125.6(5) . .
N3 C23 C17 125.0(5) . .
N3 C23 C24 109.9(5) . .
C17 C23 C24 124.6(5) . .
C36 C35 C34 106.8(5) . .
C36 C35 H35 126.6 . .
C34 C35 H35 126.6 . .
N11 C58 C57 120.4(5) . .
N11 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C63 C64 C65 106.8(5) . .
C63 C64 H64 126.6 . .
C65 C64 H64 126.6 . .
N6 C41 H41A 109.5 . .
N6 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N6 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N12 C47 C46 120.2(5) . .
N12 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
N11 C59 H59A 109.5 . .
N11 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N11 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N5 C11 C12 120.1(6) . .
N5 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
N5 C9 C8 120.7(6) . .
N5 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
N12 C48 H48A 109.5 . .
N12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N7 C31 H31A 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C71 F17 F17 154(9) . 2_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N10 2.003(4) .
Cu1 N10 2.003(4) 2_577
Cu1 N9 2.003(4) .
Cu1 N9 2.003(4) 2_577
Cu2 N3 1.979(4) .
Cu2 N1 1.986(4) .
Cu2 N4 2.004(4) .
Cu2 N2 2.011(4) .
S5 O13 1.442(4) .
S5 O14 1.444(4) .
S5 O15 1.447(4) .
S5 C66 1.839(6) .
S4 O11 1.426(5) .
S4 O12 1.437(4) .
S4 O10 1.445(5) .
S4 C67 1.817(7) .
S2 O4 1.433(5) .
S2 O6 1.438(6) .
S2 O5 1.438(5) .
S2 C70 1.809(10) .
S1 O2 1.423(6) .
S1 O3 1.424(6) .
S1 O1 1.431(6) .
S1 C69 1.810(7) .
S3 O9 1.410(7) .
S3 O7 1.423(5) .
S3 O8 1.442(8) .
S3 C68 1.746(7) .
F14 C66 1.328(7) .
F13 C66 1.334(8) .
F11 C67 1.355(8) .
F12 C67 1.341(8) .
F15 C66 1.322(7) .
F1 C69 1.302(9) .
F7 C70 1.359(11) .
F2 C69 1.347(9) .
F10 C67 1.314(9) .
F6 C68 1.322(9) .
F9 C70 1.324(11) .
F5 C68 1.390(12) .
F3 C69 1.353(9) .
F8 C70 1.332(11) .
F4 C68 1.315(10) .
N2 C34 1.376(6) .
N2 C37 1.384(7) .
N10 C65 1.370(7) .
N10 C62 1.374(7) .
N1 C2 1.378(7) .
N1 C5 1.384(7) .
N7 C30 1.340(8) .
N7 C32 1.347(7) .
N7 C31 1.489(7) .
N9 C54 1.379(6) .
N9 C51 1.380(7) .
N3 C26 1.377(7) .
N3 C23 1.382(7) .
N4 C16 1.365(7) .
N4 C13 1.384(6) .
N6 C42 1.348(8) .
N6 C40 1.350(8) .
N6 C41 1.484(7) .
N11 C58 1.338(7) .
N11 C60 1.345(7) .
N11 C59 1.485(6) .
S6 O18 1.488(10) .
S6 O17 1.517(14) .
S6 O16 1.563(11) .
S6 C71 1.690(15) .
N12 C49 1.344(8) .
N12 C47 1.348(8) .
N12 C48 1.490(7) .
C28 C29 1.387(7) .
C28 C33 1.400(8) .
C28 C27 1.498(7) .
C52 C53 1.358(8) .
C52 C51 1.442(7) .
C52 H52 0.9500 .
N5 C9 1.338(9) .
N5 C11 1.347(9) .
N5 C10 1.490(7) .
C15 C14 1.356(8) .
C15 C16 1.445(7) .
C15 H15 0.9500 .
C33 C32 1.384(8) .
C33 H33 0.9500 .
C38 C43 1.386(8) .
C38 C39 1.399(7) .
C38 C1 1.489(7) .
C53 C54 1.440(7) .
C53 H53 0.9500 .
C36 C35 1.362(8) .
C36 C37 1.435(7) .
C36 H36 0.9500 .
C18 C19 1.392(8) .
C18 C167 1.395(8) .
C18 C17 1.496(7) .
C26 C27 1.392(7) .
C26 C25 1.437(8) .
C55 C54 1.384(7) .
C55 C62 1.397(7) .
C55 C56 1.497(7) .
C1 C2 1.400(8) .
C1 C37 1.408(7) .
C61 C60 1.384(8) .
C61 C56 1.391(8) .
C61 H61 0.9500 .
C44 C65 1.392(7) 2_577
C44 C51 1.393(7) .
C44 C45 1.500(7) .
C16 C17 1.398(7) .
C57 C58 1.381(7) .
C57 C56 1.390(7) .
C57 H57 0.9500 .
C27 C34 1.400(7) .
C17 C23 1.395(7) .
C14 C13 1.443(8) .
C14 H14 0.9500 .
C6 C13 1.386(8) .
C6 C5 1.393(8) .
C6 C7 1.504(7) .
C65 C44 1.392(7) 2_577
C65 C64 1.445(7) .
C60 H60 0.9500 .
C19 C20 1.380(9) .
C19 H19 0.9500 .
C39 C40 1.369(8) .
C39 H39 0.9500 .
C43 C42 1.382(8) .
C43 H43 0.9500 .
C5 C4 1.439(8) .
C4 C3 1.355(8) .
C4 H4 0.9500 .
C62 C63 1.444(7) .
C40 H40 0.9500 .
C50 C49 1.377(8) .
C50 C45 1.383(8) .
C50 H50 0.9500 .
C22 N8 1.343(7) .
C22 C167 1.376(8) .
C22 H22 0.9500 .
C12 C11 1.376(8) .
C12 C7 1.388(8) .
C12 H12 0.9500 .
C3 C2 1.443(7) .
C3 H3 0.9500 .
C49 H49 0.9500 .
C7 C8 1.387(9) .
C42 H42 0.9500 .
C32 H32 0.9500 .
C24 C25 1.346(8) .
C24 C23 1.445(7) .
C24 H24 0.9500 .
C63 C64 1.352(8) .
C63 H63 0.9500 .
C8 C9 1.385(8) .
C8 H8 0.9500 .
C20 N8 1.342(8) .
C20 H20 0.9500 .
C46 C47 1.378(9) .
C46 C45 1.392(8) .
C46 H46 0.9500 .
C25 H25 0.9500 .
C21 N8 1.485(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
F18 C71 1.397(19) .
F16 C71 1.375(19) .
C71 F17 1.30(2) .
C34 C35 1.441(7) .
C30 C29 1.387(7) .
C30 H30 0.9500 .
C167 H167 0.9500 .
C29 H29 0.9500 .
C35 H35 0.9500 .
C58 H58 0.9500 .
C64 H64 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C47 H47 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C11 H11 0.9500 .
C9 H9 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
F17 F17 1.66(8) 2_767
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
N3 Cu2 N2 C34 -7.9(4) . .
N1 Cu2 N2 C34 176.5(4) . .
N4 Cu2 N2 C34 90.8(15) . .
N3 Cu2 N2 C37 -179.1(4) . .
N1 Cu2 N2 C37 5.2(4) . .
N4 Cu2 N2 C37 -80.5(15) . .
N10 Cu1 N10 C65 23(27) 2_577 .
N9 Cu1 N10 C65 -179.2(5) . .
N9 Cu1 N10 C65 0.8(5) 2_577 .
N10 Cu1 N10 C62 -159(26) 2_577 .
N9 Cu1 N10 C62 -1.3(5) . .
N9 Cu1 N10 C62 178.7(5) 2_577 .
N3 Cu2 N1 C2 -77(2) . .
N4 Cu2 N1 C2 -175.5(5) . .
N2 Cu2 N1 C2 11.5(5) . .
N3 Cu2 N1 C5 89(2) . .
N4 Cu2 N1 C5 -9.6(4) . .
N2 Cu2 N1 C5 177.3(4) . .
N10 Cu1 N9 C54 -0.6(4) . .
N10 Cu1 N9 C54 179.4(4) 2_577 .
N9 Cu1 N9 C54 109(29) 2_577 .
N10 Cu1 N9 C51 176.5(4) . .
N10 Cu1 N9 C51 -3.5(4) 2_577 .
N9 Cu1 N9 C51 -74(29) 2_577 .
N1 Cu2 N3 C26 86(2) . .
N4 Cu2 N3 C26 -174.7(5) . .
N2 Cu2 N3 C26 -1.6(5) . .
N1 Cu2 N3 C23 -95(2) . .
N4 Cu2 N3 C23 4.2(5) . .
N2 Cu2 N3 C23 177.3(4) . .
N3 Cu2 N4 C16 6.8(4) . .
N1 Cu2 N4 C16 -177.5(4) . .
N2 Cu2 N4 C16 -91.8(15) . .
N3 Cu2 N4 C13 176.4(4) . .
N1 Cu2 N4 C13 -7.9(4) . .
N2 Cu2 N4 C13 77.8(15) . .
C29 C28 C33 C32 -1.5(8) . .
C27 C28 C33 C32 177.3(5) . .
C51 C52 C53 C54 2.8(6) . .
C23 N3 C26 C27 -171.8(5) . .
Cu2 N3 C26 C27 7.3(8) . .
C23 N3 C26 C25 2.2(6) . .
Cu2 N3 C26 C25 -178.7(4) . .
C43 C38 C1 C2 50.3(7) . .
C39 C38 C1 C2 -127.5(6) . .
C43 C38 C1 C37 -128.3(6) . .
C39 C38 C1 C37 54.0(7) . .
C13 N4 C16 C17 174.5(5) . .
Cu2 N4 C16 C17 -14.1(7) . .
C13 N4 C16 C15 -2.3(6) . .
Cu2 N4 C16 C15 169.0(4) . .
C14 C15 C16 N4 0.2(6) . .
C14 C15 C16 C17 -176.7(5) . .
N3 C26 C27 C34 -4.0(9) . .
C25 C26 C27 C34 -177.2(5) . .
N3 C26 C27 C28 173.4(5) . .
C25 C26 C27 C28 0.2(8) . .
C29 C28 C27 C26 62.5(7) . .
C33 C28 C27 C26 -116.2(6) . .
C29 C28 C27 C34 -119.9(6) . .
C33 C28 C27 C34 61.4(7) . .
N4 C16 C17 C23 9.2(9) . .
C15 C16 C17 C23 -174.3(5) . .
N4 C16 C17 C18 -174.5(5) . .
C15 C16 C17 C18 1.9(8) . .
C19 C18 C17 C23 -64.8(7) . .
C167 C18 C17 C23 112.3(6) . .
C19 C18 C17 C16 118.7(6) . .
C167 C18 C17 C16 -64.2(7) . .
C54 N9 C51 C44 -178.7(5) . .
Cu1 N9 C51 C44 3.7(7) . .
C54 N9 C51 C52 0.2(6) . .
Cu1 N9 C51 C52 -177.4(3) . .
C65 C44 C51 N9 1.5(8) 2_577 .
C45 C44 C51 N9 -179.4(5) . .
C65 C44 C51 C52 -177.3(5) 2_577 .
C45 C44 C51 C52 1.9(8) . .
C53 C52 C51 N9 -1.9(6) . .
C53 C52 C51 C44 177.0(5) . .
C16 C15 C14 C13 2.0(6) . .
C58 C57 C56 C61 1.7(8) . .
C58 C57 C56 C55 -176.9(5) . .
C60 C61 C56 C57 -1.6(8) . .
C60 C61 C56 C55 177.0(5) . .
C54 C55 C56 C57 -71.0(7) . .
C62 C55 C56 C57 108.7(6) . .
C54 C55 C56 C61 110.4(6) . .
C62 C55 C56 C61 -69.9(7) . .
C62 N10 C65 C44 176.3(5) . 2_577
Cu1 N10 C65 C44 -5.4(8) . 2_577
C62 N10 C65 C64 -2.3(6) . .
Cu1 N10 C65 C64 176.0(4) . .
C58 N11 C60 C61 1.2(9) . .
C59 N11 C60 C61 -175.8(5) . .
C56 C61 C60 N11 0.2(9) . .
C167 C18 C19 C20 -3.0(8) . .
C17 C18 C19 C20 174.2(5) . .
C43 C38 C39 C40 -1.8(8) . .
C1 C38 C39 C40 176.0(5) . .
C39 C38 C43 C42 1.4(9) . .
C1 C38 C43 C42 -176.4(5) . .
C2 N1 C5 C6 -170.5(5) . .
Cu2 N1 C5 C6 21.1(8) . .
C2 N1 C5 C4 6.1(6) . .
Cu2 N1 C5 C4 -162.3(4) . .
C13 C6 C5 N1 -13.3(9) . .
C7 C6 C5 N1 166.2(5) . .
C13 C6 C5 C4 170.5(5) . .
C7 C6 C5 C4 -10.0(8) . .
N1 C5 C4 C3 -4.1(7) . .
C6 C5 C4 C3 172.5(5) . .
C65 N10 C62 C55 -177.1(5) . .
Cu1 N10 C62 C55 4.6(8) . .
C65 N10 C62 C63 2.6(6) . .
Cu1 N10 C62 C63 -175.7(4) . .
C54 C55 C62 N10 -6.1(9) . .
C56 C55 C62 N10 174.2(5) . .
C54 C55 C62 C63 174.3(5) . .
C56 C55 C62 C63 -5.4(8) . .
C42 N6 C40 C39 0.4(9) . .
C41 N6 C40 C39 -180.0(5) . .
C38 C39 C40 N6 1.0(9) . .
C5 C4 C3 C2 0.4(7) . .
C47 N12 C49 C50 -2.3(8) . .
C48 N12 C49 C50 178.4(5) . .
C45 C50 C49 N12 0.3(8) . .
C11 C12 C7 C8 2.5(9) . .
C11 C12 C7 C6 -177.3(6) . .
C13 C6 C7 C8 125.0(6) . .
C5 C6 C7 C8 -54.5(7) . .
C13 C6 C7 C12 -55.2(8) . .
C5 C6 C7 C12 125.3(6) . .
C40 N6 C42 C43 -0.8(9) . .
C41 N6 C42 C43 179.6(6) . .
C38 C43 C42 N6 -0.2(9) . .
C30 N7 C32 C33 2.4(8) . .
C31 N7 C32 C33 -176.1(5) . .
C28 C33 C32 N7 -0.9(8) . .
O13 S5 C66 F15 178.5(5) . .
O14 S5 C66 F15 -61.6(6) . .
O15 S5 C66 F15 58.8(6) . .
O13 S5 C66 F14 -60.4(5) . .
O14 S5 C66 F14 59.5(5) . .
O15 S5 C66 F14 179.9(4) . .
O13 S5 C66 F13 58.4(5) . .
O14 S5 C66 F13 178.4(4) . .
O15 S5 C66 F13 -61.3(5) . .
N10 C62 C63 C64 -1.9(7) . .
C55 C62 C63 C64 177.8(6) . .
C12 C7 C8 C9 -2.0(9) . .
C6 C7 C8 C9 177.8(6) . .
C18 C19 C20 N8 0.2(9) . .
O2 S1 C69 F1 176.8(5) . .
O3 S1 C69 F1 57.5(6) . .
O1 S1 C69 F1 -59.4(7) . .
O2 S1 C69 F2 -62.1(7) . .
O3 S1 C69 F2 178.7(6) . .
O1 S1 C69 F2 61.7(7) . .
O2 S1 C69 F3 56.0(6) . .
O3 S1 C69 F3 -63.2(6) . .
O1 S1 C69 F3 179.8(6) . .
C23 C24 C25 C26 -0.5(7) . .
N3 C26 C25 C24 -1.0(7) . .
C27 C26 C25 C24 173.0(6) . .
O11 S4 C67 F10 -62.1(6) . .
O12 S4 C67 F10 58.3(6) . .
O10 S4 C67 F10 177.8(5) . .
O11 S4 C67 F12 176.7(5) . .
O12 S4 C67 F12 -62.9(5) . .
O10 S4 C67 F12 56.6(5) . .
O11 S4 C67 F11 59.4(5) . .
O12 S4 C67 F11 179.8(5) . .
O10 S4 C67 F11 -60.7(5) . .
O9 S3 C68 F4 -67.3(9) . .
O7 S3 C68 F4 54.9(9) . .
O8 S3 C68 F4 175.7(8) . .
O9 S3 C68 F6 61.6(8) . .
O7 S3 C68 F6 -176.2(7) . .
O8 S3 C68 F6 -55.4(9) . .
O9 S3 C68 F5 178.1(6) . .
O7 S3 C68 F5 -59.7(6) . .
O8 S3 C68 F5 61.1(7) . .
O4 S2 C70 F9 176.5(6) . .
O6 S2 C70 F9 -63.3(7) . .
O5 S2 C70 F9 57.6(7) . .
O4 S2 C70 F8 -63.7(7) . .
O6 S2 C70 F8 56.5(8) . .
O5 S2 C70 F8 177.3(7) . .
O4 S2 C70 F7 54.8(7) . .
O6 S2 C70 F7 175.0(7) . .
O5 S2 C70 F7 -64.1(8) . .
O18 S6 C71 F17 -168(4) . .
O17 S6 C71 F17 67(4) . .
O16 S6 C71 F17 -40(4) . .
O18 S6 C71 F16 61.1(13) . .
O17 S6 C71 F16 -64.0(16) . .
O16 S6 C71 F16 -170.8(11) . .
O18 S6 C71 F18 -59.6(13) . .
O17 S6 C71 F18 175.3(14) . .
O16 S6 C71 F18 68.5(13) . .
C19 C20 N8 C22 3.1(9) . .
C19 C20 N8 C21 -174.7(6) . .
C167 C22 N8 C20 -3.5(8) . .
C167 C22 N8 C21 174.3(5) . .
C51 N9 C54 C55 -178.3(5) . .
Cu1 N9 C54 C55 -0.7(8) . .
C51 N9 C54 C53 1.6(6) . .
Cu1 N9 C54 C53 179.2(3) . .
C62 C55 C54 N9 4.1(9) . .
C56 C55 C54 N9 -176.3(5) . .
C62 C55 C54 C53 -175.8(5) . .
C56 C55 C54 C53 3.9(8) . .
C52 C53 C54 N9 -2.8(6) . .
C52 C53 C54 C55 177.0(5) . .
C16 N4 C13 C6 -172.1(5) . .
Cu2 N4 C13 C6 16.5(7) . .
C16 N4 C13 C14 3.6(6) . .
Cu2 N4 C13 C14 -167.8(4) . .
C5 C6 C13 N4 -6.4(9) . .
C7 C6 C13 N4 174.1(5) . .
C5 C6 C13 C14 178.6(5) . .
C7 C6 C13 C14 -0.9(8) . .
C15 C14 C13 N4 -3.5(6) . .
C15 C14 C13 C6 172.1(5) . .
C5 N1 C2 C1 170.1(5) . .
Cu2 N1 C2 C1 -21.8(8) . .
C5 N1 C2 C3 -5.8(6) . .
Cu2 N1 C2 C3 162.3(4) . .
C37 C1 C2 N1 12.8(8) . .
C38 C1 C2 N1 -165.7(5) . .
C37 C1 C2 C3 -171.9(5) . .
C38 C1 C2 C3 9.6(8) . .
C4 C3 C2 N1 3.4(7) . .
C4 C3 C2 C1 -172.4(5) . .
C37 N2 C34 C27 -174.3(5) . .
Cu2 N2 C34 C27 12.9(7) . .
C37 N2 C34 C35 1.9(6) . .
Cu2 N2 C34 C35 -170.9(3) . .
C26 C27 C34 N2 -6.6(8) . .
C28 C27 C34 N2 175.9(5) . .
C26 C27 C34 C35 177.7(5) . .
C28 C27 C34 C35 0.3(8) . .
C49 C50 C45 C46 0.9(8) . .
C49 C50 C45 C44 -177.4(5) . .
C47 C46 C45 C50 -0.1(8) . .
C47 C46 C45 C44 178.2(5) . .
C65 C44 C45 C50 99.9(6) 2_577 .
C51 C44 C45 C50 -79.2(6) . .
C65 C44 C45 C46 -78.3(7) 2_577 .
C51 C44 C45 C46 102.5(6) . .
C32 N7 C30 C29 -1.5(8) . .
C31 N7 C30 C29 177.1(5) . .
N8 C22 C167 C18 0.6(8) . .
C19 C18 C167 C22 2.5(8) . .
C17 C18 C167 C22 -174.7(5) . .
C33 C28 C29 C30 2.4(8) . .
C27 C28 C29 C30 -176.3(5) . .
N7 C30 C29 C28 -1.0(8) . .
C34 N2 C37 C1 173.6(5) . .
Cu2 N2 C37 C1 -13.7(7) . .
C34 N2 C37 C36 -2.9(6) . .
Cu2 N2 C37 C36 169.8(3) . .
C2 C1 C37 N2 5.5(8) . .
C38 C1 C37 N2 -176.1(5) . .
C2 C1 C37 C36 -178.5(5) . .
C38 C1 C37 C36 -0.1(8) . .
C35 C36 C37 N2 2.9(6) . .
C35 C36 C37 C1 -173.6(5) . .
C26 N3 C23 C17 169.7(5) . .
Cu2 N3 C23 C17 -9.4(8) . .
C26 N3 C23 C24 -2.5(6) . .
Cu2 N3 C23 C24 178.4(4) . .
C16 C17 C23 N3 3.1(9) . .
C18 C17 C23 N3 -173.2(5) . .
C16 C17 C23 C24 174.3(6) . .
C18 C17 C23 C24 -2.1(8) . .
C25 C24 C23 N3 1.9(7) . .
C25 C24 C23 C17 -170.3(6) . .
C37 C36 C35 C34 -1.6(6) . .
N2 C34 C35 C36 -0.2(6) . .
C27 C34 C35 C36 176.0(5) . .
C60 N11 C58 C57 -1.1(8) . .
C59 N11 C58 C57 175.9(5) . .
C56 C57 C58 N11 -0.4(8) . .
C62 C63 C64 C65 0.4(7) . .
N10 C65 C64 C63 1.2(7) . .
C44 C65 C64 C63 -177.4(6) 2_577 .
C49 N12 C47 C46 3.2(9) . .
C48 N12 C47 C46 -177.6(6) . .
C45 C46 C47 N12 -1.9(9) . .
C9 N5 C11 C12 -0.3(10) . .
C10 N5 C11 C12 -179.5(6) . .
C7 C12 C11 N5 -1.4(9) . .
C11 N5 C9 C8 0.8(10) . .
C10 N5 C9 C8 -180.0(6) . .
C7 C8 C9 N5 0.4(10) . .
F16 C71 F17 F17 26(17) . 2_767
F18 C71 F17 F17 177(14) . 2_767
S6 C71 F17 F17 -77(16) . 2_767
