#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316410.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_4316410
loop_
_publ_author_name
'Ashley M. McDaniel'
'Huan-Wei Tseng'
'Niels H. Damrauer'
'Matthew P. Shores'
_publ_section_title
;
 Synthesis and Solution Phase Characterization of Strongly Photooxidizing
 Heteroleptic Cr(III) Tris-Dipyridyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7981
_journal_page_last               7991
_journal_paper_doi               10.1021/ic1009972
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43.6 H31.9 Cr F9 N7.3 O13 S3'
_chemical_formula_weight         1185.24
_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           'Bruker SHELXTL'
_audit_update_record
;
2010-05-17 # Formatted by publCIF
;
_cell_angle_alpha                99.574(4)
_cell_angle_beta                 106.338(4)
_cell_angle_gamma                115.479(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6215(7)
_cell_length_b                   13.9620(8)
_cell_length_c                   17.2034(15)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.57
_cell_volume                     2477.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45657
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1203
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         9731
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0464
_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)+(0.0414P)²+3.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                7334
_reflns_number_total             9731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009972_si_002.cif
_cod_data_source_block           msn178_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C43.60 H31.90 Cr F9 N7.30 O13 S3'
_cod_database_code               4316410
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
Cr1 Cr 0.12115(4) 0.86327(3) 0.25183(3) 0.01370(11) Uani 1 1 d . . .
N1 N 0.2928(2) 0.86810(17) 0.28351(14) 0.0161(5) Uani 1 1 d . . .
C2 C 0.3581(3) 0.8651(2) 0.23533(18) 0.0191(6) Uani 1 1 d . . .
H2A H 0.3309 0.8714 0.1800 0.023 Uiso 1 1 calc R . .
C3 C 0.4652(3) 0.8530(2) 0.26333(18) 0.0216(6) Uani 1 1 d . . .
H3A H 0.5108 0.8532 0.2278 0.026 Uiso 1 1 calc R . .
C4 C 0.5046(3) 0.8409(2) 0.34159(18) 0.0224(6) Uani 1 1 d . . .
H4A H 0.5746 0.8286 0.3595 0.027 Uiso 1 1 calc R . .
C5 C 0.4403(3) 0.8470(2) 0.39566(17) 0.0202(6) Uani 1 1 d . . .
C6 C 0.4769(3) 0.8416(3) 0.48041(19) 0.0278(7) Uani 1 1 d . . .
H6A H 0.5451 0.8277 0.5016 0.033 Uiso 1 1 calc R . .
C7 C 0.4166(3) 0.8559(3) 0.53160(19) 0.0296(7) Uani 1 1 d . . .
H7A H 0.4439 0.8529 0.5881 0.036 Uiso 1 1 calc R . .
C8 C 0.3119(3) 0.8754(2) 0.50117(17) 0.0218(6) Uani 1 1 d . . .
C9 C 0.2476(3) 0.8952(3) 0.55116(18) 0.0266(7) Uani 1 1 d . . .
H9A H 0.2714 0.8947 0.6086 0.032 Uiso 1 1 calc R . .
N12 N 0.1710(2) 0.89238(17) 0.38196(14) 0.0161(5) Uani 1 1 d . . .
C10 C 0.1504(3) 0.9152(2) 0.51655(18) 0.0238(6) Uani 1 1 d . . .
H10A H 0.1084 0.9311 0.5504 0.029 Uiso 1 1 calc R . .
C11 C 0.1135(3) 0.9120(2) 0.43164(17) 0.0204(6) Uani 1 1 d . . .
H11A H 0.0446 0.9242 0.4081 0.024 Uiso 1 1 calc R . .
C13 C 0.2709(2) 0.8759(2) 0.41691(17) 0.0175(6) Uani 1 1 d . . .
C14 C 0.3358(2) 0.8627(2) 0.36429(17) 0.0172(6) Uani 1 1 d . . .
N15 N 0.0267(2) 0.69436(18) 0.23354(14) 0.0161(5) Uani 1 1 d . . .
C16 C 0.0697(3) 0.6219(2) 0.23001(18) 0.0227(6) Uani 1 1 d . . .
H16A H 0.1537 0.6469 0.2322 0.027 Uiso 1 1 calc R . .
C17 C -0.0060(3) 0.5104(2) 0.2233(2) 0.0306(7) Uani 1 1 d . . .
H17A H 0.0270 0.4607 0.2208 0.037 Uiso 1 1 calc R . .
C18 C -0.1267(3) 0.4722(2) 0.2201(2) 0.0288(7) Uani 1 1 d . . .
H18A H -0.1769 0.3970 0.2175 0.035 Uiso 1 1 calc R . .
C19 C -0.1769(3) 0.5451(2) 0.22066(17) 0.0209(6) Uani 1 1 d . . .
C20 C -0.3055(3) 0.5117(2) 0.21185(18) 0.0245(6) Uani 1 1 d . . .
H20A H -0.3611 0.4371 0.2078 0.029 Uiso 1 1 calc R . .
C21 C -0.3484(3) 0.5854(2) 0.20926(18) 0.0235(6) Uani 1 1 d . . .
H21A H -0.4344 0.5611 0.2022 0.028 Uiso 1 1 calc R . .
C22 C -0.2668(3) 0.6989(2) 0.21691(17) 0.0192(6) Uani 1 1 d . . .
C23 C -0.3051(3) 0.7799(2) 0.21584(18) 0.0226(6) Uani 1 1 d . . .
H23A H -0.3905 0.7597 0.2080 0.027 Uiso 1 1 calc R . .
C24 C -0.2196(3) 0.8873(2) 0.22600(18) 0.0229(6) Uani 1 1 d . . .
H24A H -0.2447 0.9424 0.2258 0.028 Uiso 1 1 calc R . .
C25 C -0.0949(3) 0.9156(2) 0.23663(17) 0.0208(6) Uani 1 1 d . . .
H25A H -0.0358 0.9908 0.2441 0.025 Uiso 1 1 calc R . .
N26 N -0.0555(2) 0.84117(17) 0.23676(13) 0.0155(5) Uani 1 1 d . . .
C27 C -0.1406(2) 0.7337(2) 0.22695(16) 0.0160(5) Uani 1 1 d . . .
C28 C -0.0959(2) 0.6556(2) 0.22713(16) 0.0169(6) Uani 1 1 d . . .
C29 C 0.3843(4) 1.5421(2) 0.3089(2) 0.0384(8) Uani 1 1 d . . .
H29A H 0.3876 1.5860 0.3612 0.058 Uiso 1 1 calc R . .
H29B H 0.3241 1.5422 0.2585 0.058 Uiso 1 1 calc R . .
H29C H 0.4695 1.5756 0.3076 0.058 Uiso 1 1 calc R . .
O30 O 0.3424(2) 1.42727(16) 0.30803(13) 0.0307(5) Uani 1 1 d . . .
C31 C 0.3325(3) 1.3567(2) 0.24101(19) 0.0278(7) Uani 1 1 d . . .
O32 O 0.3588(3) 1.38120(19) 0.18291(16) 0.0582(8) Uani 1 1 d . . .
C33 C 0.2869(3) 1.2410(2) 0.24759(17) 0.0194(6) Uani 1 1 d . . .
C34 C 0.2962(3) 1.2234(2) 0.32530(18) 0.0200(6) Uani 1 1 d . . .
H34A H 0.3329 1.2846 0.3766 0.024 Uiso 1 1 calc R . .
C35 C 0.2510(2) 1.1145(2) 0.32666(17) 0.0167(6) Uani 1 1 d . . .
H35A H 0.2585 1.1020 0.3801 0.020 Uiso 1 1 calc R . .
N36 N 0.19707(19) 1.02596(17) 0.25548(13) 0.0142(5) Uani 1 1 d . . .
C37 C 0.2348(3) 1.1503(2) 0.17386(17) 0.0187(6) Uani 1 1 d . . .
H37A H 0.2302 1.1617 0.1204 0.022 Uiso 1 1 calc R . .
C38 C 0.1896(2) 1.0435(2) 0.17915(16) 0.0155(5) Uani 1 1 d . . .
C39 C 0.1302(2) 0.9398(2) 0.10527(16) 0.0152(5) Uani 1 1 d . . .
C40 C 0.1171(2) 0.9380(2) 0.02297(17) 0.0172(6) Uani 1 1 d . . .
H40A H 0.1461 1.0061 0.0101 0.021 Uiso 1 1 calc R . .
N41 N 0.08971(19) 0.84333(17) 0.12551(13) 0.0142(5) Uani 1 1 d . . .
C42 C 0.0324(2) 0.7445(2) 0.06221(17) 0.0186(6) Uani 1 1 d . . .
H42A H 0.0021 0.6770 0.0758 0.022 Uiso 1 1 calc R . .
C43 C 0.0160(3) 0.7374(2) -0.02149(17) 0.0190(6) Uani 1 1 d . . .
H43A H -0.0256 0.6663 -0.0648 0.023 Uiso 1 1 calc R . .
C44 C 0.0607(2) 0.8352(2) -0.04170(17) 0.0177(6) Uani 1 1 d . . .
C45 C 0.0537(3) 0.8376(2) -0.12938(18) 0.0226(6) Uani 1 1 d . . .
O46 O 0.0910(3) 0.92200(19) -0.14670(14) 0.0508(7) Uani 1 1 d . . .
O47 O 0.0041(2) 0.73654(17) -0.18557(12) 0.0317(5) Uani 1 1 d . . .
C48 C 0.0039(4) 0.7365(3) -0.27066(19) 0.0373(8) Uani 1 1 d . . .
H48A H -0.0339 0.6590 -0.3079 0.056 Uiso 1 1 calc R . .
H48B H 0.0919 0.7809 -0.2655 0.056 Uiso 1 1 calc R . .
H48C H -0.0463 0.7694 -0.2955 0.056 Uiso 1 1 calc R . .
S60A S 0.58680(12) 0.15013(13) 0.23181(7) 0.0255(4) Uani 0.701(3) 1 d PDU A 1
O58A O 0.6494(3) 0.0849(3) 0.2430(2) 0.0468(10) Uani 0.701(3) 1 d PD A 1
O59A O 0.6701(4) 0.2671(3) 0.2540(3) 0.0599(13) Uani 0.701(3) 1 d PD A 1
C61A C 0.5006(5) 0.1017(5) 0.1147(3) 0.0406(13) Uani 0.701(3) 1 d PDU A 1
F63A F 0.4444(3) 0.1615(3) 0.0946(2) 0.0628(11) Uani 0.701(3) 1 d PD A 1
F64A F 0.5818(4) 0.1159(3) 0.0771(2) 0.0455(8) Uani 0.701(3) 1 d PD A 1
S60B S 0.5667(4) 0.1822(3) 0.2318(2) 0.0368(11) Uiso 0.299(3) 1 d PDU A 2
O58B O 0.6989(9) 0.2323(10) 0.2910(7) 0.069(3) Uiso 0.299(3) 1 d PD A 2
O59B O 0.5307(8) 0.2524(7) 0.1953(5) 0.048(2) Uiso 0.299(3) 1 d PD A 2
C61B C 0.5609(12) 0.0882(8) 0.1391(7) 0.041(3) Uiso 0.299(3) 1 d PDU A 2
F63B F 0.6517(10) 0.1498(8) 0.1123(7) 0.068(3) Uiso 0.299(3) 1 d PD A 2
F64B F 0.5923(7) 0.0146(6) 0.1627(5) 0.059(2) Uiso 0.299(3) 1 d PD A 2
O57 O 0.4824(2) 0.11422(19) 0.26064(14) 0.0354(5) Uani 1 1 d . . .
F62 F 0.4170(3) 0.0035(3) 0.08440(15) 0.0852(9) Uani 1 1 d . . .
S68A S 0.27237(8) 0.59033(8) 0.06221(6) 0.0261(3) Uani 0.891(2) 1 d PD B 1
O66A O 0.2070(2) 0.6243(2) 0.10716(17) 0.0448(7) Uani 0.891(2) 1 d PD B 1
O67A O 0.1940(2) 0.4867(2) -0.00847(16) 0.0419(7) Uani 0.891(2) 1 d PD B 1
C69A C 0.3226(4) 0.6951(3) 0.0099(2) 0.0310(8) Uani 0.891(2) 1 d PD B 1
F70A F 0.3767(2) 0.67164(19) -0.04032(13) 0.0399(6) Uani 0.891(2) 1 d PD B 1
F71A F 0.2253(3) 0.7010(2) -0.03920(16) 0.0568(7) Uani 0.891(2) 1 d PD B 1
F72A F 0.4074(3) 0.79701(17) 0.06710(14) 0.0553(7) Uani 0.891(2) 1 d PD B 1
S68B S 0.2795(8) 0.5400(8) 0.0740(5) 0.036(2) Uiso 0.109(2) 1 d PD B 2
O66B O 0.1967(19) 0.5333(19) 0.1197(13) 0.046(6) Uiso 0.109(2) 1 d PD B 2
O67B O 0.2409(19) 0.4368(13) 0.0122(11) 0.036(5) Uiso 0.109(2) 1 d PD B 2
C69B C 0.2424(18) 0.6185(14) 0.0052(11) 0.034(7) Uiso 0.109(2) 1 d PD B 2
F70B F 0.307(2) 0.6330(18) -0.0448(12) 0.053(6) Uiso 0.109(2) 1 d PD B 2
F71B F 0.1167(15) 0.5611(16) -0.0449(12) 0.061(6) Uiso 0.109(2) 1 d PD B 2
F72B F 0.2694(19) 0.7196(14) 0.0495(12) 0.059(6) Uiso 0.109(2) 1 d PD B 2
O65 O 0.3947(2) 0.60717(18) 0.11732(15) 0.0385(6) Uani 1 1 d . . .
N76 N 0.8178(12) 0.4076(11) 0.5874(8) 0.071(4) Uiso 0.30 1 d PDU . .
C77 C 0.8421(14) 0.4077(12) 0.5297(9) 0.058(4) Uiso 0.30 1 d PDU . .
C78 C 0.875(2) 0.4099(18) 0.4548(11) 0.102(6) Uiso 0.30 1 d PDU . .
H78A H 0.9377 0.4871 0.4630 0.152 Uiso 0.30 1 calc PR . .
H78B H 0.7978 0.3829 0.4034 0.152 Uiso 0.30 1 calc PR . .
H78C H 0.9114 0.3613 0.4478 0.152 Uiso 0.30 1 calc PR . .
N73 N 0.8144(3) 0.8165(2) 0.02644(17) 0.0313(6) Uani 1 1 d D . .
C74 C 0.7269(3) 0.7349(3) 0.0130(2) 0.0365(8) Uani 1 1 d D . .
C75 C 0.6134(4) 0.6269(3) -0.0059(3) 0.0571(11) Uani 1 1 d D . .
H75A H 0.5566 0.5990 -0.0667 0.086 Uiso 1 1 calc R . .
H75B H 0.5682 0.6370 0.0298 0.086 Uiso 1 1 calc R . .
H75C H 0.6394 0.5724 0.0065 0.086 Uiso 1 1 calc R . .
S52 S 0.80592(7) 0.78702(6) 0.48557(5) 0.02452(17) Uani 1 1 d D . .
O49 O 0.90485(19) 0.85581(18) 0.57024(13) 0.0305(5) Uani 1 1 d D . .
O50 O 0.68049(19) 0.76475(18) 0.47815(13) 0.0306(5) Uani 1 1 d D . .
O51 O 0.8382(2) 0.8151(2) 0.41582(14) 0.0400(6) Uani 1 1 d . . .
C53 C 0.7937(3) 0.6504(3) 0.4746(2) 0.0414(9) Uani 1 1 d D . .
F54 F 0.9015(3) 0.6550(2) 0.4773(2) 0.0884(9) Uani 1 1 d D . .
F55 F 0.7670(2) 0.61374(18) 0.53708(13) 0.0582(6) Uani 1 1 d D . .
F56 F 0.7001(2) 0.57249(18) 0.40086(13) 0.0584(6) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N36 Cr1 N41 79.31(8) . . ?
N36 Cr1 N26 94.66(8) . . ?
N41 Cr1 N26 94.13(8) . . ?
N36 Cr1 N1 93.77(8) . . ?
N41 Cr1 N1 94.89(8) . . ?
N26 Cr1 N1 168.65(9) . . ?
N36 Cr1 N15 172.70(9) . . ?
N41 Cr1 N15 94.96(8) . . ?
N26 Cr1 N15 81.16(9) . . ?
N1 Cr1 N15 91.21(8) . . ?
N36 Cr1 N12 97.96(8) . . ?
N41 Cr1 N12 174.60(9) . . ?
N26 Cr1 N12 90.73(8) . . ?
N1 Cr1 N12 80.58(8) . . ?
N15 Cr1 N12 88.11(8) . . ?
C2 N1 C14 118.2(2) . . ?
C2 N1 Cr1 129.65(19) . . ?
C14 N1 Cr1 111.87(17) . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C14 C5 C4 117.3(2) . . ?
C14 C5 C6 118.3(3) . . ?
C4 C5 C6 124.4(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C13 C8 C9 117.3(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 124.2(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 N12 C13 118.1(2) . . ?
C11 N12 Cr1 130.00(19) . . ?
C13 N12 Cr1 111.44(17) . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
N12 C11 C10 122.5(3) . . ?
N12 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
N12 C13 C8 122.7(2) . . ?
N12 C13 C14 116.9(2) . . ?
C8 C13 C14 120.4(2) . . ?
N1 C14 C5 122.6(2) . . ?
N1 C14 C13 116.9(2) . . ?
C5 C14 C13 120.4(2) . . ?
C16 N15 C28 118.3(2) . . ?
C16 N15 Cr1 129.36(19) . . ?
C28 N15 Cr1 112.33(16) . . ?
N15 C16 C17 121.6(3) . . ?
N15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C28 C19 C18 116.8(3) . . ?
C28 C19 C20 118.9(3) . . ?
C18 C19 C20 124.3(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C27 C22 C23 117.1(2) . . ?
C27 C22 C21 119.0(3) . . ?
C23 C22 C21 123.9(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
N26 C25 C24 122.4(3) . . ?
N26 C25 H25A 118.8 . . ?
C24 C25 H25A 118.8 . . ?
C25 N26 C27 118.3(2) . . ?
C25 N26 Cr1 129.29(19) . . ?
C27 N26 Cr1 112.36(17) . . ?
N26 C27 C22 122.8(2) . . ?
N26 C27 C28 117.2(2) . . ?
C22 C27 C28 120.1(2) . . ?
N15 C28 C19 123.2(2) . . ?
N15 C28 C27 116.8(2) . . ?
C19 C28 C27 120.0(2) . . ?
O30 C29 H29A 109.5 . . ?
O30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 C29 117.0(2) . . ?
O32 C31 O30 125.0(3) . . ?
O32 C31 C33 123.5(3) . . ?
O30 C31 C33 111.5(2) . . ?
C34 C33 C37 119.6(2) . . ?
C34 C33 C31 121.4(2) . . ?
C37 C33 C31 119.0(2) . . ?
C33 C34 C35 118.4(2) . . ?
C33 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
N36 C35 C34 122.4(2) . . ?
N36 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
C35 N36 C38 119.2(2) . . ?
C35 N36 Cr1 124.57(17) . . ?
C38 N36 Cr1 116.26(16) . . ?
C38 C37 C33 119.2(2) . . ?
C38 C37 H37A 120.4 . . ?
C33 C37 H37A 120.4 . . ?
N36 C38 C37 121.1(2) . . ?
N36 C38 C39 114.4(2) . . ?
C37 C38 C39 124.5(2) . . ?
N41 C39 C40 121.5(2) . . ?
N41 C39 C38 114.2(2) . . ?
C40 C39 C38 124.3(2) . . ?
C39 C40 C44 119.5(2) . . ?
C39 C40 H40A 120.3 . . ?
C44 C40 H40A 120.3 . . ?
C42 N41 C39 118.6(2) . . ?
C42 N41 Cr1 125.63(18) . . ?
C39 N41 Cr1 115.81(16) . . ?
N41 C42 C43 122.5(2) . . ?
N41 C42 H42A 118.7 . . ?
C43 C42 H42A 118.7 . . ?
C42 C43 C44 119.1(2) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
C43 C44 C40 118.9(2) . . ?
C43 C44 C45 123.5(2) . . ?
C40 C44 C45 117.6(2) . . ?
O46 C45 O47 123.5(3) . . ?
O46 C45 C44 123.3(3) . . ?
O47 C45 C44 113.2(2) . . ?
C45 O47 C48 114.8(2) . . ?
O47 C48 H48A 109.5 . . ?
O47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O59A S60A O58A 114.9(3) . . ?
O59A S60A O57 118.1(2) . . ?
O58A S60A O57 111.88(19) . . ?
O59A S60A C61A 104.3(3) . . ?
O58A S60A C61A 103.2(3) . . ?
O57 S60A C61A 101.90(19) . . ?
F62 C61A F64A 107.9(5) . . ?
F62 C61A F63A 106.8(5) . . ?
F64A C61A F63A 108.9(4) . . ?
F62 C61A S60A 113.9(3) . . ?
F64A C61A S60A 109.8(4) . . ?
F63A C61A S60A 109.5(4) . . ?
O57 S60B O59B 114.5(5) . . ?
O57 S60B O58B 112.5(6) . . ?
O59B S60B O58B 117.5(7) . . ?
O57 S60B C61B 106.3(4) . . ?
O59B S60B C61B 102.7(5) . . ?
O58B S60B C61B 101.2(6) . . ?
F64B C61B F63B 105.1(9) . . ?
F64B C61B F62 97.2(7) . . ?
F63B C61B F62 128.0(9) . . ?
F64B C61B S60B 110.5(8) . . ?
F63B C61B S60B 109.2(7) . . ?
F62 C61B S60B 105.6(6) . . ?
O67A S68A O66A 116.02(16) . . ?
O67A S68A O65 115.23(16) . . ?
O66A S68A O65 114.79(16) . . ?
O67A S68A C69A 102.98(16) . . ?
O66A S68A C69A 103.22(17) . . ?
O65 S68A C69A 101.73(16) . . ?
F70A C69A F71A 106.7(3) . . ?
F70A C69A F72A 107.3(3) . . ?
F71A C69A F72A 107.6(3) . . ?
F70A C69A S68A 111.4(2) . . ?
F71A C69A S68A 112.1(3) . . ?
F72A C69A S68A 111.3(2) . . ?
O65 S68B O67B 119.6(10) . . ?
O65 S68B O66B 114.7(10) . . ?
O67B S68B O66B 115.4(12) . . ?
O65 S68B C69B 100.2(8) . . ?
O67B S68B C69B 102.1(10) . . ?
O66B S68B C69B 100.2(10) . . ?
F70B C69B F72B 107.5(16) . . ?
F70B C69B F71B 108.5(16) . . ?
F72B C69B F71B 106.9(16) . . ?
F70B C69B S68B 111.0(13) . . ?
F72B C69B S68B 113.2(13) . . ?
F71B C69B S68B 109.5(13) . . ?
N76 C77 C78 179.0(19) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N73 C74 C75 178.7(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O51 S52 O50 114.84(14) . . ?
O51 S52 O49 115.48(14) . . ?
O50 S52 O49 114.20(12) . . ?
O51 S52 C53 103.81(15) . . ?
O50 S52 C53 103.22(15) . . ?
O49 S52 C53 102.99(15) . . ?
F54 C53 F55 108.1(3) . . ?
F54 C53 F56 108.0(3) . . ?
F55 C53 F56 106.5(3) . . ?
F54 C53 S52 111.3(3) . . ?
F55 C53 S52 111.0(2) . . ?
F56 C53 S52 111.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N36 2.032(2) . ?
Cr1 N41 2.044(2) . ?
Cr1 N26 2.047(2) . ?
Cr1 N1 2.048(2) . ?
Cr1 N15 2.051(2) . ?
Cr1 N12 2.063(2) . ?
N1 C2 1.331(3) . ?
N1 C14 1.370(3) . ?
C2 C3 1.394(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.364(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.410(4) . ?
C4 H4A 0.9500 . ?
C5 C14 1.402(4) . ?
C5 C6 1.426(4) . ?
C6 C7 1.358(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.436(4) . ?
C7 H7A 0.9500 . ?
C8 C13 1.398(4) . ?
C8 C9 1.408(4) . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9500 . ?
N12 C11 1.332(3) . ?
N12 C13 1.369(3) . ?
C10 C11 1.389(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C13 C14 1.420(4) . ?
N15 C16 1.339(3) . ?
N15 C28 1.365(3) . ?
C16 C17 1.395(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.362(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.410(4) . ?
C18 H18A 0.9500 . ?
C19 C28 1.400(4) . ?
C19 C20 1.436(4) . ?
C20 C21 1.354(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.428(4) . ?
C21 H21A 0.9500 . ?
C22 C27 1.398(4) . ?
C22 C23 1.410(4) . ?
C23 C24 1.363(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.395(4) . ?
C24 H24A 0.9500 . ?
C25 N26 1.331(3) . ?
C25 H25A 0.9500 . ?
N26 C27 1.364(3) . ?
C27 C28 1.428(4) . ?
C29 O30 1.452(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C31 1.323(3) . ?
C31 O32 1.195(4) . ?
C31 C33 1.500(4) . ?
C33 C34 1.381(4) . ?
C33 C37 1.387(4) . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9500 . ?
C35 N36 1.340(3) . ?
C35 H35A 0.9500 . ?
N36 C38 1.360(3) . ?
C37 C38 1.379(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.480(3) . ?
C39 N41 1.365(3) . ?
C39 C40 1.373(4) . ?
C40 C44 1.396(4) . ?
C40 H40A 0.9500 . ?
N41 C42 1.346(3) . ?
C42 C43 1.376(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.382(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.493(4) . ?
C45 O46 1.190(3) . ?
C45 O47 1.328(3) . ?
O47 C48 1.463(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S60A O59A 1.417(4) . ?
S60A O58A 1.443(4) . ?
S60A O57 1.454(2) . ?
S60A C61A 1.838(5) . ?
C61A F62 1.213(6) . ?
C61A F64A 1.323(5) . ?
C61A F63A 1.338(6) . ?
S60B O57 1.365(4) . ?
S60B O59B 1.411(8) . ?
S60B O58B 1.453(10) . ?
S60B C61B 1.850(10) . ?
C61B F64B 1.333(11) . ?
C61B F63B 1.359(11) . ?
C61B F62 1.550(12) . ?
S68A O67A 1.434(3) . ?
S68A O66A 1.442(3) . ?
S68A O65 1.458(2) . ?
S68A C69A 1.820(4) . ?
C69A F70A 1.323(4) . ?
C69A F71A 1.325(4) . ?
C69A F72A 1.331(4) . ?
S68B O65 1.238(8) . ?
S68B O67B 1.428(13) . ?
S68B O66B 1.458(13) . ?
S68B C69B 1.839(13) . ?
C69B F70B 1.322(14) . ?
C69B F72B 1.331(15) . ?
C69B F71B 1.345(14) . ?
N76 C77 1.119(13) . ?
C77 C78 1.461(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N73 C74 1.121(4) . ?
C74 C75 1.466(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
S52 O51 1.433(2) . ?
S52 O50 1.438(2) . ?
S52 O49 1.443(2) . ?
S52 C53 1.819(3) . ?
C53 F54 1.321(4) . ?
C53 F55 1.330(4) . ?
C53 F56 1.334(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N36 Cr1 N1 C2 -76.3(2) . . . . ?
N41 Cr1 N1 C2 3.2(2) . . . . ?
N26 Cr1 N1 C2 145.8(4) . . . . ?
N15 Cr1 N1 C2 98.3(2) . . . . ?
N12 Cr1 N1 C2 -173.8(2) . . . . ?
N36 Cr1 N1 C14 110.52(17) . . . . ?
N41 Cr1 N1 C14 -169.91(17) . . . . ?
N26 Cr1 N1 C14 -27.4(5) . . . . ?
N15 Cr1 N1 C14 -74.82(17) . . . . ?
N12 Cr1 N1 C14 13.06(17) . . . . ?
C14 N1 C2 C3 2.2(4) . . . . ?
Cr1 N1 C2 C3 -170.6(2) . . . . ?
N1 C2 C3 C4 1.7(4) . . . . ?
C2 C3 C4 C5 -3.5(4) . . . . ?
C3 C4 C5 C14 1.5(4) . . . . ?
C3 C4 C5 C6 -176.5(3) . . . . ?
C14 C5 C6 C7 -2.7(4) . . . . ?
C4 C5 C6 C7 175.3(3) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C13 2.0(4) . . . . ?
C6 C7 C8 C9 -177.5(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 178.7(3) . . . . ?
N36 Cr1 N12 C11 82.3(2) . . . . ?
N26 Cr1 N12 C11 -12.5(2) . . . . ?
N1 Cr1 N12 C11 174.9(2) . . . . ?
N15 Cr1 N12 C11 -93.6(2) . . . . ?
N36 Cr1 N12 C13 -105.43(17) . . . . ?
N26 Cr1 N12 C13 159.77(17) . . . . ?
N1 Cr1 N12 C13 -12.91(17) . . . . ?
N15 Cr1 N12 C13 78.64(17) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C13 N12 C11 C10 -0.6(4) . . . . ?
Cr1 N12 C11 C10 171.2(2) . . . . ?
C9 C10 C11 N12 -1.5(4) . . . . ?
C11 N12 C13 C8 2.0(4) . . . . ?
Cr1 N12 C13 C8 -171.2(2) . . . . ?
C11 N12 C13 C14 -175.9(2) . . . . ?
Cr1 N12 C13 C14 10.8(3) . . . . ?
C9 C8 C13 N12 -1.3(4) . . . . ?
C7 C8 C13 N12 179.2(3) . . . . ?
C9 C8 C13 C14 176.5(3) . . . . ?
C7 C8 C13 C14 -3.0(4) . . . . ?
C2 N1 C14 C5 -4.2(4) . . . . ?
Cr1 N1 C14 C5 169.8(2) . . . . ?
C2 N1 C14 C13 174.7(2) . . . . ?
Cr1 N1 C14 C13 -11.3(3) . . . . ?
C4 C5 C14 N1 2.4(4) . . . . ?
C6 C5 C14 N1 -179.5(2) . . . . ?
C4 C5 C14 C13 -176.5(2) . . . . ?
C6 C5 C14 C13 1.7(4) . . . . ?
N12 C13 C14 N1 0.2(3) . . . . ?
C8 C13 C14 N1 -177.7(2) . . . . ?
N12 C13 C14 C5 179.1(2) . . . . ?
C8 C13 C14 C5 1.1(4) . . . . ?
N41 Cr1 N15 C16 84.6(2) . . . . ?
N26 Cr1 N15 C16 178.1(2) . . . . ?
N1 Cr1 N15 C16 -10.4(2) . . . . ?
N12 Cr1 N15 C16 -90.9(2) . . . . ?
N41 Cr1 N15 C28 -97.62(18) . . . . ?
N26 Cr1 N15 C28 -4.21(17) . . . . ?
N1 Cr1 N15 C28 167.36(18) . . . . ?
N12 Cr1 N15 C28 86.82(18) . . . . ?
C28 N15 C16 C17 -2.4(4) . . . . ?
Cr1 N15 C16 C17 175.2(2) . . . . ?
N15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 2.2(5) . . . . ?
C17 C18 C19 C28 -1.9(4) . . . . ?
C17 C18 C19 C20 175.7(3) . . . . ?
C28 C19 C20 C21 0.4(4) . . . . ?
C18 C19 C20 C21 -177.1(3) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C27 0.2(4) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
C21 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 N26 0.4(4) . . . . ?
C24 C25 N26 C27 -0.7(4) . . . . ?
C24 C25 N26 Cr1 -179.6(2) . . . . ?
N36 Cr1 N26 C25 -4.2(2) . . . . ?
N41 Cr1 N26 C25 -83.8(2) . . . . ?
N1 Cr1 N26 C25 133.6(4) . . . . ?
N15 Cr1 N26 C25 -178.2(2) . . . . ?
N12 Cr1 N26 C25 93.8(2) . . . . ?
N36 Cr1 N26 C27 176.81(17) . . . . ?
N41 Cr1 N26 C27 97.22(17) . . . . ?
N1 Cr1 N26 C27 -45.4(5) . . . . ?
N15 Cr1 N26 C27 2.83(17) . . . . ?
N12 Cr1 N26 C27 -85.14(17) . . . . ?
C25 N26 C27 C22 -0.1(4) . . . . ?
Cr1 N26 C27 C22 179.0(2) . . . . ?
C25 N26 C27 C28 179.9(2) . . . . ?
Cr1 N26 C27 C28 -1.1(3) . . . . ?
C23 C22 C27 N26 1.0(4) . . . . ?
C21 C22 C27 N26 -178.4(2) . . . . ?
C23 C22 C27 C28 -178.9(2) . . . . ?
C21 C22 C27 C28 1.7(4) . . . . ?
C16 N15 C28 C19 2.7(4) . . . . ?
Cr1 N15 C28 C19 -175.3(2) . . . . ?
C16 N15 C28 C27 -177.1(2) . . . . ?
Cr1 N15 C28 C27 4.9(3) . . . . ?
C18 C19 C28 N15 -0.6(4) . . . . ?
C20 C19 C28 N15 -178.3(2) . . . . ?
C18 C19 C28 C27 179.2(2) . . . . ?
C20 C19 C28 C27 1.5(4) . . . . ?
N26 C27 C28 N15 -2.7(3) . . . . ?
C22 C27 C28 N15 177.3(2) . . . . ?
N26 C27 C28 C19 177.5(2) . . . . ?
C22 C27 C28 C19 -2.5(4) . . . . ?
C29 O30 C31 O32 2.2(5) . . . . ?
C29 O30 C31 C33 -179.3(3) . . . . ?
O32 C31 C33 C34 159.1(3) . . . . ?
O30 C31 C33 C34 -19.5(4) . . . . ?
O32 C31 C33 C37 -20.7(5) . . . . ?
O30 C31 C33 C37 160.7(3) . . . . ?
C37 C33 C34 C35 -1.0(4) . . . . ?
C31 C33 C34 C35 179.2(3) . . . . ?
C33 C34 C35 N36 -1.0(4) . . . . ?
C34 C35 N36 C38 2.0(4) . . . . ?
C34 C35 N36 Cr1 -177.01(19) . . . . ?
N41 Cr1 N36 C35 -179.7(2) . . . . ?
N26 Cr1 N36 C35 87.0(2) . . . . ?
N1 Cr1 N36 C35 -85.4(2) . . . . ?
N12 Cr1 N36 C35 -4.4(2) . . . . ?
N41 Cr1 N36 C38 1.28(18) . . . . ?
N26 Cr1 N36 C38 -92.05(18) . . . . ?
N1 Cr1 N36 C38 95.56(18) . . . . ?
N12 Cr1 N36 C38 176.56(18) . . . . ?
C34 C33 C37 C38 1.9(4) . . . . ?
C31 C33 C37 C38 -178.3(3) . . . . ?
C35 N36 C38 C37 -1.0(4) . . . . ?
Cr1 N36 C38 C37 178.1(2) . . . . ?
C35 N36 C38 C39 179.0(2) . . . . ?
Cr1 N36 C38 C39 -1.9(3) . . . . ?
C33 C37 C38 N36 -1.0(4) . . . . ?
C33 C37 C38 C39 179.0(2) . . . . ?
N36 C38 C39 N41 1.6(3) . . . . ?
C37 C38 C39 N41 -178.5(2) . . . . ?
N36 C38 C39 C40 -177.5(2) . . . . ?
C37 C38 C39 C40 2.5(4) . . . . ?
N41 C39 C40 C44 0.2(4) . . . . ?
C38 C39 C40 C44 179.3(2) . . . . ?
C40 C39 N41 C42 -2.0(4) . . . . ?
C38 C39 N41 C42 178.9(2) . . . . ?
C40 C39 N41 Cr1 178.61(19) . . . . ?
C38 C39 N41 Cr1 -0.5(3) . . . . ?
N36 Cr1 N41 C42 -179.7(2) . . . . ?
N26 Cr1 N41 C42 -85.7(2) . . . . ?
N1 Cr1 N41 C42 87.4(2) . . . . ?
N15 Cr1 N41 C42 -4.3(2) . . . . ?
N36 Cr1 N41 C39 -0.37(17) . . . . ?
N26 Cr1 N41 C39 93.59(18) . . . . ?
N1 Cr1 N41 C39 -93.29(18) . . . . ?
N15 Cr1 N41 C39 175.06(18) . . . . ?
C39 N41 C42 C43 1.6(4) . . . . ?
Cr1 N41 C42 C43 -179.06(19) . . . . ?
N41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 C40 -2.3(4) . . . . ?
C42 C43 C44 C45 176.9(3) . . . . ?
C39 C40 C44 C43 1.9(4) . . . . ?
C39 C40 C44 C45 -177.4(2) . . . . ?
C43 C44 C45 O46 179.1(3) . . . . ?
C40 C44 C45 O46 -1.7(4) . . . . ?
C43 C44 C45 O47 -2.2(4) . . . . ?
C40 C44 C45 O47 177.0(2) . . . . ?
O46 C45 O47 C48 2.8(4) . . . . ?
C44 C45 O47 C48 -175.9(3) . . . . ?
O59A S60A C61A F62 -174.8(4) . . . . ?
O58A S60A C61A F62 64.7(4) . . . . ?
O57 S60A C61A F62 -51.4(4) . . . . ?
O59A S60A C61A F64A 64.1(4) . . . . ?
O58A S60A C61A F64A -56.3(4) . . . . ?
O57 S60A C61A F64A -172.5(3) . . . . ?
O59A S60A C61A F63A -55.4(4) . . . . ?
O58A S60A C61A F63A -175.8(3) . . . . ?
O57 S60A C61A F63A 68.0(4) . . . . ?
O57 S60B C61B F64B -59.1(9) . . . . ?
O59B S60B C61B F64B -179.6(8) . . . . ?
O58B S60B C61B F64B 58.6(10) . . . . ?
O57 S60B C61B F63B -174.3(8) . . . . ?
O59B S60B C61B F63B 65.1(10) . . . . ?
O58B S60B C61B F63B -56.7(10) . . . . ?
O57 S60B C61B F62 44.9(7) . . . . ?
O59B S60B C61B F62 -75.6(7) . . . . ?
O58B S60B C61B F62 162.6(7) . . . . ?
O59B S60B O57 S60A 160.6(7) . . . . ?
O58B S60B O57 S60A -61.9(6) . . . . ?
C61B S60B O57 S60A 48.0(5) . . . . ?
O59A S60A O57 S60B 34.6(5) . . . . ?
O58A S60A O57 S60B 171.5(5) . . . . ?
C61A S60A O57 S60B -78.9(5) . . . . ?
F64A C61A F62 C61B 66.1(8) . . . . ?
F63A C61A F62 C61B -177.0(9) . . . . ?
S60A C61A F62 C61B -56.0(7) . . . . ?
F64B C61B F62 C61A 173.6(12) . . . . ?
F63B C61B F62 C61A -70.8(12) . . . . ?
S60B C61B F62 C61A 59.9(7) . . . . ?
O67A S68A C69A F70A -54.1(3) . . . . ?
O66A S68A C69A F70A -175.2(2) . . . . ?
O65 S68A C69A F70A 65.5(3) . . . . ?
O67A S68A C69A F71A 65.5(3) . . . . ?
O66A S68A C69A F71A -55.6(3) . . . . ?
O65 S68A C69A F71A -174.9(2) . . . . ?
O67A S68A C69A F72A -173.9(3) . . . . ?
O66A S68A C69A F72A 65.0(3) . . . . ?
O65 S68A C69A F72A -54.3(3) . . . . ?
O65 S68B C69B F70B 63.7(15) . . . . ?
O67B S68B C69B F70B -59.8(17) . . . . ?
O66B S68B C69B F70B -178.7(16) . . . . ?
O65 S68B C69B F72B -57.3(15) . . . . ?
O67B S68B C69B F72B 179.2(16) . . . . ?
O66B S68B C69B F72B 60.3(17) . . . . ?
O65 S68B C69B F71B -176.6(13) . . . . ?
O67B S68B C69B F71B 60.0(16) . . . . ?
O66B S68B C69B F71B -59.0(16) . . . . ?
O67B S68B O65 S68A 129.7(14) . . . . ?
O66B S68B O65 S68A -86.9(12) . . . . ?
C69B S68B O65 S68A 19.4(7) . . . . ?
O67A S68A O65 S68B -38.1(7) . . . . ?
O66A S68A O65 S68B 100.6(7) . . . . ?
C69A S68A O65 S68B -148.7(7) . . . . ?
O51 S52 C53 F54 57.9(3) . . . . ?
O50 S52 C53 F54 178.1(3) . . . . ?
O49 S52 C53 F54 -62.8(3) . . . . ?
O51 S52 C53 F55 178.4(2) . . . . ?
O50 S52 C53 F55 -61.5(3) . . . . ?
O49 S52 C53 F55 57.6(3) . . . . ?
O51 S52 C53 F56 -62.9(3) . . . . ?
O50 S52 C53 F56 57.2(3) . . . . ?
O49 S52 C53 F56 176.3(2) . . . . ?
