#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338403.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_4338403
loop_
_publ_author_name
'Boyce, David W.'
'Salmon, Debra J.'
'Tolman, William B.'
_publ_section_title
;
 Linkage Isomerism in Transition-Metal Complexes of Mixed
 (Arylcarboxamido)(arylimino)pyridine Ligands.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5788
_journal_page_last               5796
_journal_paper_doi               10.1021/ic500638z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C32 H43 Cu N3 O3, 2(F6 Sb), 3(C4 H8 O), C H2 Cl2'
_chemical_formula_sum            'C45 H69 Cl2 Cu F12 N3 O6 Sb2'
_chemical_formula_weight         1353.97
_chemical_name_common            12171e
_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                97.7770(10)
_cell_angle_beta                 103.9150(10)
_cell_angle_gamma                114.5700(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9719(7)
_cell_length_b                   14.6765(7)
_cell_length_c                   16.1109(8)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.34
_cell_volume                     2810.9(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28033
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.5836
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12579
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+3.0322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                10239
_reflns_number_total             12579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500638z_si_002.cif
_cod_data_source_block           '[iPrMeL(H)CuOH2(THF)][(SbF6)2]'
_cod_depositor_comments
;
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/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 

 Adding full bibliography for 4338396--4338405.cif.
;
_cod_original_cell_volume        2810.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338403
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 0.37753(3) 0.33950(3) 0.22002(2) 0.02783(9) Uani 1 1 d . . .
O1 O 0.52706(16) 0.33726(16) 0.24847(13) 0.0311(4) Uani 1 1 d . . .
C1 C 0.5375(2) 0.2833(2) 0.30057(18) 0.0277(6) Uani 1 1 d . . .
N1 N 0.6290(2) 0.27509(19) 0.33160(16) 0.0309(5) Uani 1 1 d . . .
H1A H 0.6293 0.2350 0.3676 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.0212(3) 0.0704(2) 0.82167(13) 0.1568(10) Uani 1 1 d . . .
N2 N 0.35844(19) 0.24947(17) 0.29684(15) 0.0267(5) Uani 1 1 d . . .
O2 O 0.4219(2) 0.45631(17) 0.17108(16) 0.0379(5) Uani 1 1 d D . .
C2 C 0.1867(2) 0.2513(2) 0.2735(2) 0.0339(6) Uani 1 1 d . . .
Sb2 Sb 0.0000 0.0000 0.5000 0.04090(9) Uani 1 2 d S . .
Cl2 Cl 0.0591(2) 0.27371(17) 0.80004(19) 0.1586(9) Uani 1 1 d . . .
Sb3 Sb 0.5000 0.5000 0.5000 0.03351(8) Uani 1 2 d S . .
C3 C 0.4395(2) 0.2262(2) 0.33000(18) 0.0278(6) Uani 1 1 d . . .
O3 O 0.3133(2) 0.22102(16) 0.09063(14) 0.0395(5) Uani 1 1 d . . .
N3 N 0.2200(2) 0.30873(19) 0.22241(16) 0.0318(5) Uani 1 1 d . . .
C4 C 0.4269(3) 0.1587(2) 0.3839(2) 0.0345(6) Uani 1 1 d . . .
H4A H 0.4838 0.1403 0.4066 0.041 Uiso 1 1 calc R . .
O4 O 0.6719(2) 0.1831(2) 0.46631(17) 0.0532(6) Uani 1 1 d . . .
C5 C 0.3283(3) 0.1190(2) 0.4034(2) 0.0391(7) Uani 1 1 d . . .
H5A H 0.3170 0.0721 0.4397 0.047 Uiso 1 1 calc R . .
O5 O 0.5503(3) 0.6526(2) 0.2574(2) 0.0733(9) Uani 1 1 d . . .
C6 C 0.2462(3) 0.1468(2) 0.3708(2) 0.0372(7) Uani 1 1 d . . .
H6A H 0.1796 0.1209 0.3854 0.045 Uiso 1 1 calc R . .
O6 O 0.3451(4) 0.5049(3) 0.0277(2) 0.0988(14) Uani 1 1 d . . .
C7 C 0.2634(2) 0.2132(2) 0.31644(19) 0.0302(6) Uani 1 1 d . . .
F7 F -0.0329(3) 0.0332(4) 0.3944(2) 0.1196(14) Uani 1 1 d . . .
C8 C 0.0800(3) 0.2218(3) 0.2929(3) 0.0459(8) Uani 1 1 d . . .
H8A H 0.0382 0.2525 0.2599 0.069 Uiso 1 1 calc R . .
H8B H 0.0963 0.2475 0.3566 0.069 Uiso 1 1 calc R . .
H8C H 0.0355 0.1459 0.2747 0.069 Uiso 1 1 calc R . .
F8 F -0.0802(3) -0.1393(2) 0.4423(3) 0.1243(15) Uani 1 1 d . . .
C9 C 0.7294(2) 0.3285(2) 0.3097(2) 0.0324(6) Uani 1 1 d . . .
F9 F 0.1273(2) 0.0006(2) 0.48195(19) 0.0689(7) Uani 1 1 d . . .
F10 F 0.35260(17) 0.39582(16) 0.46540(14) 0.0539(5) Uani 1 1 d . . .
C10 C 0.7567(3) 0.2693(3) 0.2537(2) 0.0391(7) Uani 1 1 d . . .
F11 F 0.4508(2) 0.60050(16) 0.49620(14) 0.0524(5) Uani 1 1 d . . .
C11 C 0.8546(3) 0.3219(3) 0.2343(3) 0.0486(9) Uani 1 1 d . . .
H11A H 0.8753 0.2842 0.1957 0.058 Uiso 1 1 calc R . .
F12 F 0.48943(17) 0.48430(15) 0.37954(12) 0.0449(5) Uani 1 1 d . . .
C12 C 0.9211(3) 0.4266(3) 0.2699(3) 0.0518(9) Uani 1 1 d . . .
H12A H 0.9875 0.4607 0.2562 0.062 Uiso 1 1 calc R . .
C13 C 0.8923(3) 0.4827(3) 0.3251(2) 0.0472(8) Uani 1 1 d . . .
H13A H 0.9392 0.5554 0.3492 0.057 Uiso 1 1 calc R . .
C14 C 0.7953(3) 0.4349(2) 0.3467(2) 0.0361(7) Uani 1 1 d . . .
C15 C 0.7686(3) 0.5007(2) 0.4090(2) 0.0411(7) Uani 1 1 d . . .
H15A H 0.6956 0.4546 0.4150 0.049 Uiso 1 1 calc R . .
C16 C 0.8567(4) 0.5448(4) 0.5010(3) 0.0737(14) Uani 1 1 d . . .
H16A H 0.8624 0.4878 0.5233 0.111 Uiso 1 1 calc R . .
H16B H 0.8354 0.5830 0.5414 0.111 Uiso 1 1 calc R . .
H16C H 0.9289 0.5920 0.4972 0.111 Uiso 1 1 calc R . .
C17 C 0.7558(4) 0.5857(3) 0.3706(3) 0.0663(12) Uani 1 1 d . . .
H17A H 0.6976 0.5542 0.3122 0.099 Uiso 1 1 calc R . .
H17B H 0.8265 0.6325 0.3644 0.099 Uiso 1 1 calc R . .
H17C H 0.7349 0.6251 0.4103 0.099 Uiso 1 1 calc R . .
C18 C 0.6828(3) 0.1531(3) 0.2135(3) 0.0504(9) Uani 1 1 d . . .
H18A H 0.6320 0.1278 0.2489 0.060 Uiso 1 1 calc R . .
C19 C 0.6106(4) 0.1315(4) 0.1183(3) 0.0697(12) Uani 1 1 d . . .
H19A H 0.5691 0.1715 0.1172 0.104 Uiso 1 1 calc R . .
H19B H 0.5581 0.0572 0.0952 0.104 Uiso 1 1 calc R . .
H19C H 0.6582 0.1521 0.0814 0.104 Uiso 1 1 calc R . .
C20 C 0.7499(4) 0.0932(4) 0.2172(3) 0.0715(13) Uani 1 1 d . . .
H20A H 0.7986 0.1109 0.2783 0.107 Uiso 1 1 calc R . .
H20B H 0.7953 0.1118 0.1784 0.107 Uiso 1 1 calc R . .
H20C H 0.6989 0.0184 0.1972 0.107 Uiso 1 1 calc R . .
C21 C 0.1473(3) 0.3414(3) 0.1691(2) 0.0393(7) Uani 1 1 d . . .
C22 C 0.0620(3) 0.2685(4) 0.0921(3) 0.0559(10) Uani 1 1 d . . .
C23 C -0.0039(4) 0.3024(5) 0.0407(3) 0.0780(15) Uani 1 1 d . . .
H23A H -0.0628 0.2551 -0.0116 0.094 Uiso 1 1 calc R . .
C24 C 0.0143(4) 0.4037(5) 0.0641(4) 0.0834(17) Uani 1 1 d . . .
H24A H -0.0320 0.4253 0.0277 0.100 Uiso 1 1 calc R . .
C25 C 0.0987(4) 0.4737(4) 0.1395(3) 0.0668(13) Uani 1 1 d . . .
H25A H 0.1106 0.5433 0.1545 0.080 Uiso 1 1 calc R . .
C26 C 0.1677(3) 0.4432(3) 0.1947(3) 0.0450(8) Uani 1 1 d . . .
C27 C 0.2563(3) 0.5179(3) 0.2789(3) 0.0529(9) Uani 1 1 d . . .
H27A H 0.2957 0.4834 0.3088 0.079 Uiso 1 1 calc R . .
H27B H 0.2221 0.5412 0.3178 0.079 Uiso 1 1 calc R . .
H27C H 0.3093 0.5779 0.2653 0.079 Uiso 1 1 calc R . .
C28 C 0.0411(4) 0.1576(4) 0.0659(3) 0.0754(14) Uani 1 1 d . . .
H28A H -0.0208 0.1202 0.0098 0.113 Uiso 1 1 calc R . .
H28B H 0.0222 0.1238 0.1123 0.113 Uiso 1 1 calc R . .
H28C H 0.1084 0.1566 0.0586 0.113 Uiso 1 1 calc R . .
C29 C 0.3346(6) 0.2427(3) 0.0121(3) 0.0836(18) Uani 1 1 d . . .
H29A H 0.4078 0.3047 0.0269 0.100 Uiso 1 1 calc R . .
H29B H 0.2763 0.2568 -0.0235 0.100 Uiso 1 1 calc R . .
C30 C 0.3342(5) 0.1493(3) -0.0394(3) 0.0766(15) Uani 1 1 d . . .
H30A H 0.2949 0.1337 -0.1036 0.092 Uiso 1 1 calc R . .
H30B H 0.4112 0.1603 -0.0309 0.092 Uiso 1 1 calc R . .
C31 C 0.2742(5) 0.0644(3) -0.0021(3) 0.0665(12) Uani 1 1 d . . .
H31A H 0.3017 0.0122 -0.0051 0.080 Uiso 1 1 calc R . .
H31B H 0.1930 0.0294 -0.0344 0.080 Uiso 1 1 calc R . .
C32 C 0.2996(4) 0.1182(3) 0.0915(3) 0.0551(10) Uani 1 1 d . . .
H32A H 0.2377 0.0809 0.1135 0.066 Uiso 1 1 calc R . .
H32B H 0.3687 0.1220 0.1301 0.066 Uiso 1 1 calc R . .
C33 C 0.7559(6) 0.1510(5) 0.4716(4) 0.097(2) Uani 1 1 d . . .
H33A H 0.7255 0.0768 0.4714 0.117 Uiso 1 1 calc R . .
H33B H 0.7824 0.1597 0.4201 0.117 Uiso 1 1 calc R . .
C34 C 0.8449(5) 0.2134(7) 0.5516(6) 0.168(5) Uani 1 1 d . . .
H34A H 0.9130 0.2549 0.5379 0.201 Uiso 1 1 calc R . .
H34B H 0.8605 0.1684 0.5875 0.201 Uiso 1 1 calc R . .
C35 C 0.8156(4) 0.2830(4) 0.6021(3) 0.0739(13) Uani 1 1 d . . .
H35A H 0.8631 0.3564 0.6051 0.089 Uiso 1 1 calc R . .
H35B H 0.8241 0.2754 0.6632 0.089 Uiso 1 1 calc R . .
C36 C 0.6964(3) 0.2485(3) 0.5511(3) 0.0562(10) Uani 1 1 d . . .
H36A H 0.6473 0.2096 0.5828 0.067 Uiso 1 1 calc R . .
H36B H 0.6847 0.3094 0.5438 0.067 Uiso 1 1 calc R . .
C37 C 0.6341(6) 0.7169(4) 0.2246(4) 0.097(2) Uani 1 1 d . . .
H37A H 0.6021 0.7074 0.1602 0.117 Uiso 1 1 calc R . .
H37B H 0.6960 0.6988 0.2344 0.117 Uiso 1 1 calc R . .
C38 C 0.6735(5) 0.8226(4) 0.2730(3) 0.0874(17) Uani 1 1 d . . .
H38A H 0.6383 0.8569 0.2370 0.105 Uiso 1 1 calc R . .
H38B H 0.7554 0.8624 0.2884 0.105 Uiso 1 1 calc R . .
C39 C 0.6424(4) 0.8171(4) 0.3536(3) 0.0712(13) Uani 1 1 d . . .
H39A H 0.7046 0.8245 0.4039 0.085 Uiso 1 1 calc R . .
H39B H 0.6220 0.8723 0.3701 0.085 Uiso 1 1 calc R . .
C40 C 0.5469(4) 0.7144(3) 0.3304(3) 0.0710(13) Uani 1 1 d . . .
H40A H 0.5508 0.6834 0.3812 0.085 Uiso 1 1 calc R . .
H40B H 0.4767 0.7196 0.3146 0.085 Uiso 1 1 calc R . .
C41 C 0.3176(9) 0.5860(7) 0.0458(5) 0.160(4) Uani 1 1 d . . .
H41A H 0.2513 0.5613 0.0653 0.191 Uiso 1 1 calc R . .
H41B H 0.3803 0.6449 0.0941 0.191 Uiso 1 1 calc R . .
C42 C 0.2958(8) 0.6179(7) -0.0297(5) 0.135(3) Uani 1 1 d . . .
H42A H 0.3461 0.6930 -0.0179 0.162 Uiso 1 1 calc R . .
H42B H 0.2180 0.6066 -0.0484 0.162 Uiso 1 1 calc R . .
C43 C 0.3124(7) 0.5598(6) -0.0985(4) 0.119(3) Uani 1 1 d . . .
H43A H 0.3699 0.6066 -0.1201 0.142 Uiso 1 1 calc R . .
H43B H 0.2422 0.5184 -0.1490 0.142 Uiso 1 1 calc R . .
C44 C 0.3499(6) 0.4902(5) -0.0565(3) 0.0936(19) Uani 1 1 d . . .
H44A H 0.3005 0.4167 -0.0906 0.112 Uiso 1 1 calc R . .
H44B H 0.4270 0.5081 -0.0549 0.112 Uiso 1 1 calc R . .
C45 C -0.0120(5) 0.1425(5) 0.7543(4) 0.0878(16) Uani 1 1 d . . .
H45A H 0.0029 0.1267 0.6985 0.105 Uiso 1 1 calc R . .
H45B H -0.0928 0.1202 0.7389 0.105 Uiso 1 1 calc R . .
H2 H 0.461(3) 0.5175(12) 0.203(2) 0.062(13) Uiso 1 1 d D . .
H3 H 0.390(3) 0.461(3) 0.1218(12) 0.048(11) Uiso 1 1 d D . .
Sb1 Sb 0.34672(10) 0.88263(8) 0.20349(8) 0.06026(17) Uani 0.821(4) 1 d PD A 1
F1 F 0.4272(3) 1.0255(2) 0.2212(3) 0.0710(10) Uani 0.821(4) 1 d PD A 1
F2 F 0.2629(6) 0.7407(3) 0.1852(6) 0.184(4) Uani 0.821(4) 1 d PD A 1
F3 F 0.4408(4) 0.8596(4) 0.1512(4) 0.135(2) Uani 0.821(4) 1 d PD A 1
F4 F 0.2641(5) 0.9041(4) 0.2710(5) 0.165(4) Uani 0.821(4) 1 d PD A 1
F5 F 0.4408(6) 0.8964(6) 0.3125(3) 0.197(3) Uani 0.821(4) 1 d PD A 1
F6 F 0.2583(6) 0.8753(5) 0.0960(4) 0.216(5) Uani 0.821(4) 1 d PD A 1
Sb1' Sb 0.3211(4) 0.8710(4) 0.2037(4) 0.06026(17) Uani 0.179(4) 1 d PD A 2
F1' F 0.4462(10) 1.0008(8) 0.2447(13) 0.0710(10) Uani 0.179(4) 1 d PD A 2
F2' F 0.1987(17) 0.7405(10) 0.171(2) 0.184(4) Uani 0.179(4) 1 d PD A 2
F3' F 0.4087(16) 0.8117(16) 0.2498(13) 0.135(2) Uani 0.179(4) 1 d PD A 2
F4' F 0.2230(14) 0.9263(15) 0.1787(17) 0.165(4) Uani 0.179(4) 1 d PD A 2
F5' F 0.310(3) 0.901(2) 0.3157(10) 0.197(3) Uani 0.179(4) 1 d PD A 2
F6' F 0.3476(19) 0.8595(19) 0.0963(9) 0.216(5) Uani 0.179(4) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N2 Cu1 O2 165.24(10) . .
N2 Cu1 O1 79.79(9) . .
O2 Cu1 O1 95.64(9) . .
N2 Cu1 N3 79.62(10) . .
O2 Cu1 N3 104.13(10) . .
O1 Cu1 N3 159.39(9) . .
N2 Cu1 O3 99.11(9) . .
O2 Cu1 O3 94.92(9) . .
O1 Cu1 O3 90.39(8) . .
N3 Cu1 O3 93.62(9) . .
C1 O1 Cu1 113.52(17) . .
O1 C1 N1 124.0(3) . .
O1 C1 C3 117.3(2) . .
N1 C1 C3 118.7(3) . .
C1 N1 C9 123.6(2) . .
C1 N1 H1A 118.2 . .
C9 N1 H1A 118.2 . .
C3 N2 C7 122.3(2) . .
C3 N2 Cu1 119.34(18) . .
C7 N2 Cu1 118.4(2) . .
Cu1 O2 H2 122(3) . .
Cu1 O2 H3 128(3) . .
H2 O2 H3 106(4) . .
N3 C2 C7 115.4(3) . .
N3 C2 C8 125.8(3) . .
C7 C2 C8 118.7(3) . .
F7 Sb2 F7 180.0(3) 2_556 .
F7 Sb2 F8 89.4(2) 2_556 .
F7 Sb2 F8 90.6(2) . .
F7 Sb2 F8 90.6(2) 2_556 2_556
F7 Sb2 F8 89.4(2) . 2_556
F8 Sb2 F8 179.999(1) . 2_556
F7 Sb2 F9 90.67(14) 2_556 .
F7 Sb2 F9 89.33(14) . .
F8 Sb2 F9 89.74(13) . .
F8 Sb2 F9 90.26(13) 2_556 .
F7 Sb2 F9 89.33(14) 2_556 2_556
F7 Sb2 F9 90.67(14) . 2_556
F8 Sb2 F9 90.26(13) . 2_556
F8 Sb2 F9 89.74(13) 2_556 2_556
F9 Sb2 F9 180.0 . 2_556
F10 Sb3 F10 179.999(1) . 2_666
F10 Sb3 F11 89.96(10) . 2_666
F10 Sb3 F11 90.04(10) 2_666 2_666
F10 Sb3 F11 90.04(10) . .
F10 Sb3 F11 89.96(10) 2_666 .
F11 Sb3 F11 180.00(14) 2_666 .
F10 Sb3 F12 90.77(9) . 2_666
F10 Sb3 F12 89.23(9) 2_666 2_666
F11 Sb3 F12 90.53(9) 2_666 2_666
F11 Sb3 F12 89.47(9) . 2_666
F10 Sb3 F12 89.23(9) . .
F10 Sb3 F12 90.77(9) 2_666 .
F11 Sb3 F12 89.47(9) 2_666 .
F11 Sb3 F12 90.53(9) . .
F12 Sb3 F12 180.00(13) 2_666 .
N2 C3 C4 120.7(3) . .
N2 C3 C1 110.0(2) . .
C4 C3 C1 129.3(3) . .
C29 O3 C32 108.9(3) . .
C29 O3 Cu1 125.1(2) . .
C32 O3 Cu1 118.7(2) . .
C2 N3 C21 120.7(3) . .
C2 N3 Cu1 113.8(2) . .
C21 N3 Cu1 125.42(19) . .
C3 C4 C5 117.6(3) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C33 O4 C36 108.6(3) . .
C6 C5 C4 120.9(3) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C40 O5 C37 109.2(3) . .
C7 C6 C5 118.5(3) . .
C7 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C44 O6 C41 109.6(4) . .
N2 C7 C6 119.9(3) . .
N2 C7 C2 112.7(3) . .
C6 C7 C2 127.4(3) . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 C10 122.9(3) . .
C14 C9 N1 119.2(3) . .
C10 C9 N1 117.9(3) . .
C9 C10 C11 117.1(3) . .
C9 C10 C18 121.9(3) . .
C11 C10 C18 121.0(3) . .
C12 C11 C10 121.2(3) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 120.4(3) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C12 C13 C14 121.2(3) . .
C12 C13 H13A 119.4 . .
C14 C13 H13A 119.4 . .
C9 C14 C13 117.2(3) . .
C9 C14 C15 124.0(3) . .
C13 C14 C15 118.8(3) . .
C14 C15 C17 110.7(3) . .
C14 C15 C16 110.6(3) . .
C17 C15 C16 112.0(4) . .
C14 C15 H15A 107.8 . .
C17 C15 H15A 107.8 . .
C16 C15 H15A 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C18 C19 110.3(3) . .
C10 C18 C20 112.3(3) . .
C19 C18 C20 110.7(3) . .
C10 C18 H18A 107.8 . .
C19 C18 H18A 107.8 . .
C20 C18 H18A 107.8 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 123.4(3) . .
C26 C21 N3 118.5(3) . .
C22 C21 N3 118.1(3) . .
C23 C22 C21 117.1(4) . .
C23 C22 C28 120.6(4) . .
C21 C22 C28 122.3(4) . .
C22 C23 C24 121.1(5) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C25 C24 C23 120.7(4) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C26 120.6(5) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C21 C26 C25 117.2(4) . .
C21 C26 C27 122.1(3) . .
C25 C26 C27 120.7(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O3 C29 C30 107.6(3) . .
O3 C29 H29A 110.2 . .
C30 C29 H29A 110.2 . .
O3 C29 H29B 110.2 . .
C30 C29 H29B 110.2 . .
H29A C29 H29B 108.5 . .
C31 C30 C29 104.0(4) . .
C31 C30 H30A 111.0 . .
C29 C30 H30A 111.0 . .
C31 C30 H30B 111.0 . .
C29 C30 H30B 111.0 . .
H30A C30 H30B 109.0 . .
C30 C31 C32 103.8(3) . .
C30 C31 H31A 111.0 . .
C32 C31 H31A 111.0 . .
C30 C31 H31B 111.0 . .
C32 C31 H31B 111.0 . .
H31A C31 H31B 109.0 . .
O3 C32 C31 105.7(3) . .
O3 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
O3 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.7 . .
C34 C33 O4 107.8(4) . .
C34 C33 H33A 110.1 . .
O4 C33 H33A 110.1 . .
C34 C33 H33B 110.1 . .
O4 C33 H33B 110.1 . .
H33A C33 H33B 108.5 . .
C33 C34 C35 109.9(5) . .
C33 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C34 C35 C36 104.0(4) . .
C34 C35 H35A 111.0 . .
C36 C35 H35A 111.0 . .
C34 C35 H35B 111.0 . .
C36 C35 H35B 111.0 . .
H35A C35 H35B 109.0 . .
O4 C36 C35 107.1(3) . .
O4 C36 H36A 110.3 . .
C35 C36 H36A 110.3 . .
O4 C36 H36B 110.3 . .
C35 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
O5 C37 C38 106.5(4) . .
O5 C37 H37A 110.4 . .
C38 C37 H37A 110.4 . .
O5 C37 H37B 110.4 . .
C38 C37 H37B 110.4 . .
H37A C37 H37B 108.6 . .
C37 C38 C39 106.3(4) . .
C37 C38 H38A 110.5 . .
C39 C38 H38A 110.5 . .
C37 C38 H38B 110.5 . .
C39 C38 H38B 110.5 . .
H38A C38 H38B 108.7 . .
C40 C39 C38 104.5(4) . .
C40 C39 H39A 110.9 . .
C38 C39 H39A 110.9 . .
C40 C39 H39B 110.9 . .
C38 C39 H39B 110.9 . .
H39A C39 H39B 108.9 . .
O5 C40 C39 107.4(4) . .
O5 C40 H40A 110.2 . .
C39 C40 H40A 110.2 . .
O5 C40 H40B 110.2 . .
C39 C40 H40B 110.2 . .
H40A C40 H40B 108.5 . .
C42 C41 O6 109.0(5) . .
C42 C41 H41A 109.9 . .
O6 C41 H41A 109.9 . .
C42 C41 H41B 109.9 . .
O6 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C41 C42 C43 109.1(5) . .
C41 C42 H42A 109.9 . .
C43 C42 H42A 109.9 . .
C41 C42 H42B 109.9 . .
C43 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
C42 C43 C44 105.0(5) . .
C42 C43 H43A 110.7 . .
C44 C43 H43A 110.7 . .
C42 C43 H43B 110.7 . .
C44 C43 H43B 110.7 . .
H43A C43 H43B 108.8 . .
O6 C44 C43 106.9(5) . .
O6 C44 H44A 110.3 . .
C43 C44 H44A 110.3 . .
O6 C44 H44B 110.3 . .
C43 C44 H44B 110.3 . .
H44A C44 H44B 108.6 . .
Cl2 C45 Cl1 114.7(3) . .
Cl2 C45 H45A 108.6 . .
Cl1 C45 H45A 108.6 . .
Cl2 C45 H45B 108.6 . .
Cl1 C45 H45B 108.6 . .
H45A C45 H45B 107.6 . .
F6 Sb1 F3 90.6(4) . .
F6 Sb1 F5 177.3(3) . .
F3 Sb1 F5 88.9(4) . .
F6 Sb1 F4 97.6(4) . .
F3 Sb1 F4 171.7(4) . .
F5 Sb1 F4 82.9(4) . .
F6 Sb1 F2 90.1(3) . .
F3 Sb1 F2 90.1(2) . .
F5 Sb1 F2 92.5(4) . .
F4 Sb1 F2 88.8(2) . .
F6 Sb1 F1 88.9(2) . .
F3 Sb1 F1 91.1(2) . .
F5 Sb1 F1 88.5(3) . .
F4 Sb1 F1 90.08(19) . .
F2 Sb1 F1 178.4(3) . .
F3' Sb1' F5' 87.3(10) . .
F3' Sb1' F6' 93.5(10) . .
F5' Sb1' F6' 172.3(12) . .
F3' Sb1' F2' 87.8(11) . .
F5' Sb1' F2' 91.7(12) . .
F6' Sb1' F2' 96.0(11) . .
F3' Sb1' F4' 167.5(10) . .
F5' Sb1' F4' 81.0(10) . .
F6' Sb1' F4' 98.7(11) . .
F2' Sb1' F4' 88.3(10) . .
F3' Sb1' F1' 89.7(8) . .
F5' Sb1' F1' 84.7(11) . .
F6' Sb1' F1' 87.6(9) . .
F2' Sb1' F1' 175.8(12) . .
F4' Sb1' F1' 93.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.912(2) .
Cu1 O2 1.914(2) .
Cu1 O1 2.044(2) .
Cu1 N3 2.067(2) .
Cu1 O3 2.235(2) .
O1 C1 1.254(3) .
C1 N1 1.317(4) .
C1 C3 1.506(4) .
N1 C9 1.450(4) .
N1 H1A 0.8800 .
Cl1 C45 1.730(6) .
N2 C3 1.328(4) .
N2 C7 1.343(3) .
O2 H2 0.839(5) .
O2 H3 0.839(5) .
C2 N3 1.285(4) .
C2 C7 1.479(4) .
C2 C8 1.493(4) .
Sb2 F7 1.838(3) 2_556
Sb2 F7 1.838(3) .
Sb2 F8 1.838(3) .
Sb2 F8 1.838(3) 2_556
Sb2 F9 1.867(2) .
Sb2 F9 1.867(2) 2_556
Cl2 C45 1.706(6) .
Sb3 F10 1.868(2) .
Sb3 F10 1.868(2) 2_666
Sb3 F11 1.871(2) 2_666
Sb3 F11 1.871(2) .
Sb3 F12 1.8852(18) 2_666
Sb3 F12 1.8852(18) .
C3 C4 1.389(4) .
O3 C29 1.416(4) .
O3 C32 1.443(4) .
N3 C21 1.447(4) .
C4 C5 1.389(4) .
C4 H4A 0.9500 .
O4 C33 1.425(5) .
O4 C36 1.432(5) .
C5 C6 1.384(5) .
C5 H5A 0.9500 .
O5 C40 1.407(5) .
O5 C37 1.434(6) .
C6 C7 1.382(4) .
C6 H6A 0.9500 .
O6 C44 1.367(6) .
O6 C41 1.411(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C14 1.390(4) .
C9 C10 1.394(4) .
C10 C11 1.400(5) .
C10 C18 1.519(5) .
C11 C12 1.368(5) .
C11 H11A 0.9500 .
C12 C13 1.371(5) .
C12 H12A 0.9500 .
C13 C14 1.397(4) .
C13 H13A 0.9500 .
C14 C15 1.515(4) .
C15 C17 1.520(5) .
C15 C16 1.527(5) .
C15 H15A 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.526(6) .
C18 C20 1.526(5) .
C18 H18A 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.381(5) .
C21 C22 1.406(5) .
C22 C23 1.380(6) .
C22 C28 1.508(7) .
C23 C24 1.381(8) .
C23 H23A 0.9500 .
C24 C25 1.374(8) .
C24 H24A 0.9500 .
C25 C26 1.404(5) .
C25 H25A 0.9500 .
C26 C27 1.496(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.501(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.481(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.487(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.417(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.469(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.495(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.440(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.468(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.458(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.374(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.429(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.495(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
Sb1 F6 1.830(4) .
Sb1 F3 1.837(3) .
Sb1 F5 1.851(4) .
Sb1 F4 1.852(3) .
Sb1 F2 1.853(3) .
Sb1 F1 1.862(3) .
Sb1' F3' 1.854(5) .
Sb1' F5' 1.854(5) .
Sb1' F6' 1.855(5) .
Sb1' F2' 1.855(5) .
Sb1' F4' 1.856(5) .
Sb1' F1' 1.859(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O4 0.88 1.93 2.780(4) 162.8
O2 H2 O5 0.839(5) 1.788(9) 2.621(4) 171(4)
O2 H3 O6 0.839(5) 1.802(11) 2.624(4) 166(4)
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
N2 Cu1 O1 C1 -1.07(19)
O2 Cu1 O1 C1 164.76(19)
N3 Cu1 O1 C1 1.1(4)
O3 Cu1 O1 C1 -100.26(19)
Cu1 O1 C1 N1 -176.3(2)
Cu1 O1 C1 C3 2.7(3)
O1 C1 N1 C9 0.6(4)
C3 C1 N1 C9 -178.4(2)
O2 Cu1 N2 C3 -74.0(5)
O1 Cu1 N2 C3 -0.9(2)
N3 Cu1 N2 C3 179.9(2)
O3 Cu1 N2 C3 87.8(2)
O2 Cu1 N2 C7 105.0(4)
O1 Cu1 N2 C7 178.0(2)
N3 Cu1 N2 C7 -1.2(2)
O3 Cu1 N2 C7 -93.2(2)
C7 N2 C3 C4 2.9(4)
Cu1 N2 C3 C4 -178.1(2)
C7 N2 C3 C1 -176.5(2)
Cu1 N2 C3 C1 2.4(3)
O1 C1 C3 N2 -3.3(3)
N1 C1 C3 N2 175.7(2)
O1 C1 C3 C4 177.2(3)
N1 C1 C3 C4 -3.7(4)
N2 Cu1 O3 C29 -161.3(4)
O2 Cu1 O3 C29 14.1(4)
O1 Cu1 O3 C29 -81.6(4)
N3 Cu1 O3 C29 118.7(4)
N2 Cu1 O3 C32 -14.5(3)
O2 Cu1 O3 C32 160.9(3)
O1 Cu1 O3 C32 65.2(3)
N3 Cu1 O3 C32 -94.5(3)
C7 C2 N3 C21 173.2(3)
C8 C2 N3 C21 -7.3(5)
C7 C2 N3 Cu1 -3.5(3)
C8 C2 N3 Cu1 176.0(3)
N2 Cu1 N3 C2 2.6(2)
O2 Cu1 N3 C2 -162.8(2)
O1 Cu1 N3 C2 0.4(4)
O3 Cu1 N3 C2 101.2(2)
N2 Cu1 N3 C21 -173.9(3)
O2 Cu1 N3 C21 20.8(3)
O1 Cu1 N3 C21 -176.1(2)
O3 Cu1 N3 C21 -75.3(2)
N2 C3 C4 C5 -1.6(4)
C1 C3 C4 C5 177.7(3)
C3 C4 C5 C6 -0.6(5)
C4 C5 C6 C7 1.5(5)
C3 N2 C7 C6 -1.9(4)
Cu1 N2 C7 C6 179.1(2)
C3 N2 C7 C2 178.7(2)
Cu1 N2 C7 C2 -0.3(3)
C5 C6 C7 N2 -0.3(4)
C5 C6 C7 C2 179.0(3)
N3 C2 C7 N2 2.6(4)
C8 C2 C7 N2 -177.0(3)
N3 C2 C7 C6 -176.7(3)
C8 C2 C7 C6 3.7(5)
C1 N1 C9 C14 73.4(4)
C1 N1 C9 C10 -108.2(3)
C14 C9 C10 C11 -0.8(5)
N1 C9 C10 C11 -179.1(3)
C14 C9 C10 C18 -179.6(3)
N1 C9 C10 C18 2.1(5)
C9 C10 C11 C12 0.8(5)
C18 C10 C11 C12 179.6(4)
C10 C11 C12 C13 -0.5(6)
C11 C12 C13 C14 0.2(6)
C10 C9 C14 C13 0.5(5)
N1 C9 C14 C13 178.8(3)
C10 C9 C14 C15 -178.9(3)
N1 C9 C14 C15 -0.6(5)
C12 C13 C14 C9 -0.1(5)
C12 C13 C14 C15 179.3(3)
C9 C14 C15 C17 -120.3(4)
C13 C14 C15 C17 60.3(4)
C9 C14 C15 C16 114.9(4)
C13 C14 C15 C16 -64.5(4)
C9 C10 C18 C19 99.3(4)
C11 C10 C18 C19 -79.4(4)
C9 C10 C18 C20 -136.8(4)
C11 C10 C18 C20 44.5(5)
C2 N3 C21 C26 105.6(3)
Cu1 N3 C21 C26 -78.1(3)
C2 N3 C21 C22 -76.7(4)
Cu1 N3 C21 C22 99.6(3)
C26 C21 C22 C23 -0.3(5)
N3 C21 C22 C23 -177.9(3)
C26 C21 C22 C28 -179.7(4)
N3 C21 C22 C28 2.7(5)
C21 C22 C23 C24 0.5(6)
C28 C22 C23 C24 179.9(4)
C22 C23 C24 C25 -0.1(7)
C23 C24 C25 C26 -0.5(7)
C22 C21 C26 C25 -0.3(5)
N3 C21 C26 C25 177.3(3)
C22 C21 C26 C27 177.6(3)
N3 C21 C26 C27 -4.8(5)
C24 C25 C26 C21 0.7(6)
C24 C25 C26 C27 -177.3(4)
C32 O3 C29 C30 0.1(6)
Cu1 O3 C29 C30 149.6(3)
O3 C29 C30 C31 19.1(6)
C29 C30 C31 C32 -30.0(6)
C29 O3 C32 C31 -19.3(5)
Cu1 O3 C32 C31 -171.0(3)
C30 C31 C32 O3 30.7(5)
C36 O4 C33 C34 -13.0(8)
O4 C33 C34 C35 3.7(11)
C33 C34 C35 C36 6.5(10)
C33 O4 C36 C35 17.0(5)
C34 C35 C36 O4 -14.1(7)
C40 O5 C37 C38 -6.6(7)
O5 C37 C38 C39 19.7(7)
C37 C38 C39 C40 -25.0(7)
C37 O5 C40 C39 -9.3(6)
C38 C39 C40 O5 21.0(6)
C44 O6 C41 C42 4.9(11)
O6 C41 C42 C43 -1.9(12)
C41 C42 C43 C44 -1.4(11)
C41 O6 C44 C43 -5.6(9)
C42 C43 C44 O6 4.3(9)
