#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:50:49 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706988.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_7706988
loop_
_publ_author_name
'Schuman, Ashley J.'
'Robey, Sarah F. T.'
'Judkins, Eileen C.'
'Zeller, Matthias'
'Ren, Tong'
_publ_section_title
;
 A unique series of chromium(iii) mono-alkynyl complexes supported by
 tetraazamacrocycles.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4936
_journal_page_last               4943
_journal_paper_doi               10.1039/d1dt00707f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'3(C24 H39 Cl3 Cr N4), 3(C F3 O3 S), 3(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C89 H150 Cl9 Cr3 F9 N13 O12 S3'
_chemical_formula_weight         2336.44
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   24.2698(6)
_cell_length_b                   24.2698(6)
_cell_length_c                   11.2278(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0344
_cell_measurement_theta_min      2.4715
_cell_volume                     5727.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            111433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.182
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             2450
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.430
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14421
_refine_ls_number_restraints     1517
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+5.9457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10867
_reflns_number_total             14421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00707f2.cif
_cod_data_source_block           AS020_1_0m
_cod_depositor_comments
'Adding full bibliography for 7706983--7706988.cif.'
_cod_database_code               7706988
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.45093(2) 0.35137(2) 0.93729(3) 0.01998(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54370(2) 0.44833(2) 0.98339(4) 0.02625(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2475(3) -0.0171(3) 0.7485(9) 0.0570(17) Uani 0.310(3) 1 d D U P A 1
Cl3 Cl 0.0879(2) 0.0689(3) 0.7946(6) 0.0796(13) Uani 0.310(3) 1 d D U P A 1
C3 C 0.2763(6) 0.1508(5) 0.8533(5) 0.057(2) Uani 0.310(3) 1 d D U P A 1
C4 C 0.2128(6) 0.1380(6) 0.8422(6) 0.0621(19) Uani 0.310(3) 1 d D U P A 1
H4 H 0.203326 0.170538 0.861285 0.074 Uiso 0.310(3) 1 calc R U P A 1
C5 C 0.1643(5) 0.0795(6) 0.8043(6) 0.0662(18) Uani 0.310(3) 1 d D U P A 1
C6 C 0.1755(7) 0.0311(7) 0.7751(7) 0.065(2) Uani 0.310(3) 1 d D U P A 1
H6 H 0.142676 -0.009267 0.748835 0.078 Uiso 0.310(3) 1 calc R U P A 1
C7 C 0.2379(7) 0.0451(6) 0.7864(8) 0.0578(18) Uani 0.310(3) 1 d D U P A 1
C8 C 0.2883(8) 0.1028(7) 0.8236(7) 0.0471(19) Uani 0.310(3) 1 d D U P A 1
H8 H 0.330093 0.109059 0.828574 0.057 Uiso 0.310(3) 1 calc R U P A 1
Cl2B Cl 0.2333(3) -0.0222(4) 0.7693(9) 0.0749(17) Uani 0.333(3) 1 d D U P A -2
Cl3B Cl 0.0882(2) 0.0724(3) 0.9285(7) 0.1057(18) Uani 0.333(3) 1 d D U P A -2
C3B C 0.2762(5) 0.1499(5) 0.8757(6) 0.0478(17) Uani 0.333(3) 1 d D U P A -2
C4B C 0.2164(5) 0.1423(5) 0.9056(6) 0.0563(17) Uani 0.333(3) 1 d D U P A -2
H4B H 0.212842 0.177177 0.934759 0.068 Uiso 0.333(3) 1 calc R U P A -2
C5B C 0.1629(4) 0.0830(4) 0.8916(6) 0.0660(17) Uani 0.333(3) 1 d D U P A -2
C6B C 0.1688(4) 0.0329(4) 0.8502(7) 0.0607(17) Uani 0.333(3) 1 d D U P A -2
H6B H 0.132062 -0.007869 0.841291 0.073 Uiso 0.333(3) 1 calc R U P A -2
C7B C 0.2280(5) 0.0419(5) 0.8216(7) 0.0562(16) Uani 0.333(3) 1 d D U P A -2
C8B C 0.2828(7) 0.1006(6) 0.8334(7) 0.0483(18) Uani 0.333(3) 1 d D U P A -2
H8B H 0.323321 0.106378 0.812907 0.058 Uiso 0.333(3) 1 calc R U P A -2
Cl2C Cl 0.2009(8) -0.0329(6) 0.9180(19) 0.089(3) Uani 0.0634(16) 1 d D U P A 3
Cl3C Cl 0.0955(6) 0.0828(7) 0.689(2) 0.088(3) Uani 0.0634(16) 1 d D U P A 3
C3C C 0.2670(7) 0.1544(9) 0.8584(13) 0.054(3) Uani 0.0634(16) 1 d D U P A 3
C4C C 0.2138(9) 0.1497(11) 0.7921(15) 0.059(3) Uani 0.0634(16) 1 d D U P A 3
H4C H 0.214890 0.187153 0.764055 0.071 Uiso 0.0634(16) 1 calc R U P A 3
C5C C 0.1613(8) 0.0906(11) 0.7693(16) 0.067(2) Uani 0.0634(16) 1 d D U P A 3
C6C C 0.1579(11) 0.0350(12) 0.8084(16) 0.065(3) Uani 0.0634(16) 1 d D U P A 3
H6C H 0.121284 -0.004963 0.791692 0.078 Uiso 0.0634(16) 1 calc R U P A 3
C7C C 0.2076(10) 0.0380(9) 0.8714(16) 0.061(2) Uani 0.0634(16) 1 d D U P A 3
C8C C 0.2604(10) 0.0972(10) 0.8943(15) 0.057(2) Uani 0.0634(16) 1 d D U P A 3
H8C H 0.294439 0.098274 0.937937 0.068 Uiso 0.0634(16) 1 calc R U P A 3
Cl2D Cl 0.2551(5) -0.0090(4) 0.7218(10) 0.0720(19) Uani 0.294(3) 1 d D U P A 4
Cl3D Cl 0.08711(19) 0.0692(2) 0.8618(8) 0.0701(14) Uani 0.294(3) 1 d D U P A 4
C3D C 0.2748(7) 0.1523(5) 0.8603(7) 0.0501(19) Uani 0.294(3) 1 d D U P A 4
C4D C 0.2124(7) 0.1397(7) 0.8743(8) 0.0584(19) Uani 0.294(3) 1 d D U P A 4
H4D H 0.203572 0.170829 0.905888 0.070 Uiso 0.294(3) 1 calc R U P A 4
C5D C 0.1637(5) 0.0800(6) 0.8403(7) 0.0626(19) Uani 0.294(3) 1 d D U P A 4
C6D C 0.1745(7) 0.0331(7) 0.7935(8) 0.064(2) Uani 0.294(3) 1 d D U P A 4
H6D H 0.139890 -0.007182 0.771356 0.077 Uiso 0.294(3) 1 calc R U P A 4
C7D C 0.2367(8) 0.0463(7) 0.7796(8) 0.061(2) Uani 0.294(3) 1 d D U P A 4
C8D C 0.2860(9) 0.1067(7) 0.8140(8) 0.054(2) Uani 0.294(3) 1 d D U P A 4
H8D H 0.328797 0.116264 0.804678 0.065 Uiso 0.294(3) 1 calc R U P A 4
N1 N 0.50028(7) 0.30198(7) 0.92892(15) 0.0224(3) Uani 1 1 d . . . . .
H1 H 0.468274 0.256624 0.911083 0.027 Uiso 1 1 calc R U . . .
N2 N 0.47743(8) 0.37375(8) 0.75875(15) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.516198 0.416964 0.762448 0.031 Uiso 1 1 calc R U . . .
N3 N 0.40059(8) 0.39970(8) 0.94381(16) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.432840 0.445875 0.952130 0.031 Uiso 1 1 calc R U . . .
N4 N 0.42485(8) 0.33054(8) 1.11771(16) 0.0270(3) Uani 1 1 d . . . . .
H4A H 0.383319 0.289758 1.113628 0.032 Uiso 1 1 calc R U . . .
C1 C 0.37141(9) 0.26698(9) 0.9030(2) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.32781(11) 0.21299(10) 0.8923(2) 0.0383(5) Uani 1 1 d D . . . .
C9 C 0.54198(10) 0.32760(10) 0.82194(19) 0.0290(4) Uani 1 1 d . . . . .
H9A H 0.558625 0.299219 0.799379 0.035 Uiso 1 1 calc R U . . .
H9AB H 0.578511 0.370336 0.839312 0.035 Uiso 1 1 calc R U . . .
C10 C 0.50257(11) 0.33157(11) 0.7213(2) 0.0329(4) Uani 1 1 d . . . . .
H10A H 0.529157 0.348981 0.649078 0.039 Uiso 1 1 calc R U . . .
H10B H 0.466870 0.288585 0.702420 0.039 Uiso 1 1 calc R U . . .
C11 C 0.43498(11) 0.38152(10) 0.66915(19) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.40922(12) 0.42138(11) 0.7289(2) 0.0358(5) Uani 1 1 d . . . . .
H12A H 0.446314 0.461674 0.756130 0.043 Uiso 1 1 calc R U . . .
H12B H 0.387663 0.432584 0.666499 0.043 Uiso 1 1 calc R U . . .
C13 C 0.36347(11) 0.39354(10) 0.8337(2) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.333796 0.347319 0.818061 0.039 Uiso 1 1 calc R U . . .
C14 C 0.36365(11) 0.38038(11) 1.0567(2) 0.0344(4) Uani 1 1 d . . . . .
H14A H 0.325161 0.338047 1.047019 0.041 Uiso 1 1 calc R U . . .
H14B H 0.350054 0.411396 1.077728 0.041 Uiso 1 1 calc R U . . .
C15 C 0.40572(12) 0.37792(11) 1.1548(2) 0.0334(4) Uani 1 1 d . . . . .
H15A H 0.443881 0.420371 1.165800 0.040 Uiso 1 1 calc R U . . .
H15B H 0.382077 0.364800 1.231036 0.040 Uiso 1 1 calc R U . . .
C16 C 0.46263(11) 0.31579(11) 1.20573(19) 0.0317(4) Uani 1 1 d . . . . .
C17 C 0.48481(10) 0.27407(10) 1.1436(2) 0.0304(4) Uani 1 1 d . . . . .
H17A H 0.446487 0.236027 1.112612 0.036 Uiso 1 1 calc R U . . .
H17B H 0.503397 0.259070 1.205343 0.036 Uiso 1 1 calc R U . . .
C18 C 0.53304(9) 0.30191(9) 1.04093(19) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.565170 0.346886 1.061150 0.030 Uiso 1 1 calc R U . . .
C19 C 0.47526(15) 0.41896(13) 0.5620(2) 0.0461(6) Uani 1 1 d . . . . .
H19A H 0.493653 0.395361 0.524523 0.069 Uiso 1 1 calc R U . . .
H19B H 0.509521 0.460561 0.588639 0.069 Uiso 1 1 calc R U . . .
H19C H 0.448419 0.424954 0.504301 0.069 Uiso 1 1 calc R U . . .
C20 C 0.38069(12) 0.31724(12) 0.6271(2) 0.0375(5) Uani 1 1 d . . . . .
H20A H 0.350382 0.323826 0.580248 0.056 Uiso 1 1 calc R U . . .
H20B H 0.358960 0.290561 0.696303 0.056 Uiso 1 1 calc R U . . .
H20C H 0.397933 0.296116 0.577618 0.056 Uiso 1 1 calc R U . . .
C21 C 0.32411(14) 0.42680(14) 0.8466(3) 0.0477(7) Uani 1 1 d . . . . .
H21A H 0.352689 0.472974 0.849317 0.072 Uiso 1 1 calc R U . . .
H21B H 0.299229 0.412720 0.920376 0.072 Uiso 1 1 calc R U . . .
H21C H 0.295272 0.415953 0.778482 0.072 Uiso 1 1 calc R U . . .
C22 C 0.41810(14) 0.27648(15) 1.3085(2) 0.0469(6) Uani 1 1 d . . . . .
H22A H 0.383619 0.236237 1.277204 0.070 Uiso 1 1 calc R U . . .
H22B H 0.400096 0.300527 1.345648 0.070 Uiso 1 1 calc R U . . .
H22C H 0.442283 0.267707 1.367948 0.070 Uiso 1 1 calc R U . . .
C23 C 0.51903(13) 0.37643(12) 1.2562(2) 0.0385(5) Uani 1 1 d . . . . .
H23A H 0.545497 0.403198 1.190582 0.058 Uiso 1 1 calc R U . . .
H23B H 0.544457 0.365055 1.307620 0.058 Uiso 1 1 calc R U . . .
H23C H 0.503224 0.399827 1.302737 0.058 Uiso 1 1 calc R U . . .
C24 C 0.56751(10) 0.26411(10) 1.0274(2) 0.0329(4) Uani 1 1 d . . . . .
H24A H 0.536331 0.219246 1.012916 0.049 Uiso 1 1 calc R U . . .
H24B H 0.591238 0.267871 1.100419 0.049 Uiso 1 1 calc R U . . .
H24C H 0.597078 0.280945 0.960011 0.049 Uiso 1 1 calc R U . . .
C27 C 0.333333 0.666667 0.4588(5) 0.0554(12) Uani 1 3 d S T P . .
H27A H 0.341991 0.633671 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
H27B H 0.366329 0.708320 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
H27C H 0.291680 0.658009 0.429738 0.083 Uiso 0.3333 1 calc R U P . .
C28 C 0.333333 0.666667 0.5913(6) 0.0743(18) Uani 1 3 d S T P . .
N5 N 0.333333 0.666667 0.6875(7) 0.143(4) Uani 1 3 d S T P . .
O1 O 0.2867(3) 0.4526(4) 0.2006(6) 0.0352(11) Uani 0.618(9) 1 d D U P B 1
O2 O 0.3923(3) 0.4897(3) 0.2845(7) 0.0415(11) Uani 0.618(9) 1 d D U P B 1
O3 O 0.3372(3) 0.5473(3) 0.3218(7) 0.0499(15) Uani 0.618(9) 1 d D U P B 1
S1 S 0.3319(2) 0.48783(18) 0.2933(4) 0.0332(6) Uani 0.618(9) 1 d D U P B 1
C25 C 0.2961(3) 0.4396(4) 0.4263(6) 0.0571(14) Uani 0.618(9) 1 d D U P B 1
F1 F 0.2382(2) 0.4305(4) 0.4448(5) 0.0907(19) Uani 0.618(9) 1 d D U P B 1
F2 F 0.2927(3) 0.3840(3) 0.4168(7) 0.099(2) Uani 0.618(9) 1 d D U P B 1
F3 F 0.3300(4) 0.4683(5) 0.5235(5) 0.094(2) Uani 0.618(9) 1 d D U P B 1
O1B O 0.2817(6) 0.4489(7) 0.2305(10) 0.048(3) Uani 0.382(9) 1 d D U P B 2
O2B O 0.3843(5) 0.4702(6) 0.2993(14) 0.057(3) Uani 0.382(9) 1 d D U P B 2
O3B O 0.3565(5) 0.5540(4) 0.3039(12) 0.051(3) Uani 0.382(9) 1 d D U P B 2
S1B S 0.3365(3) 0.4873(2) 0.3023(6) 0.0292(9) Uani 0.382(9) 1 d D U P B 2
C25B C 0.3063(5) 0.4671(6) 0.4552(9) 0.059(2) Uani 0.382(9) 1 d D U P B 2
F1B F 0.2586(4) 0.4776(7) 0.4718(6) 0.095(3) Uani 0.382(9) 1 d D U P B 2
F2B F 0.2876(6) 0.4069(5) 0.4780(11) 0.125(4) Uani 0.382(9) 1 d D U P B 2
F3B F 0.3515(5) 0.5005(5) 0.5334(8) 0.067(2) Uani 0.382(9) 1 d D U P B 2
O4 O 0.2551(4) 0.1144(3) 0.3481(5) 0.118(2) Uani 0.652(5) 1 d D U P C 1
C29 C 0.2719(4) 0.0926(3) 0.1501(6) 0.087(2) Uani 0.652(5) 1 d D U P C 1
H29A H 0.282861 0.066346 0.100137 0.130 Uiso 0.652(5) 1 calc R U P C 1
H29B H 0.305132 0.137308 0.143195 0.130 Uiso 0.652(5) 1 calc R U P C 1
H29C H 0.231133 0.087601 0.123901 0.130 Uiso 0.652(5) 1 calc R U P C 1
C30 C 0.2665(6) 0.0714(4) 0.2800(6) 0.107(3) Uani 0.652(5) 1 d D U P C 1
H30A H 0.230859 0.027227 0.289584 0.128 Uiso 0.652(5) 1 calc R U P C 1
H30B H 0.306283 0.073173 0.306112 0.128 Uiso 0.652(5) 1 calc R U P C 1
C31 C 0.2495(7) 0.1003(6) 0.4726(6) 0.141(3) Uani 0.652(5) 1 d D U P C 1
H31A H 0.286997 0.098424 0.501822 0.169 Uiso 0.652(5) 1 calc R U P C 1
H31B H 0.210680 0.059027 0.489189 0.169 Uiso 0.652(5) 1 calc R U P C 1
C32 C 0.2454(7) 0.1550(5) 0.5316(11) 0.182(5) Uani 0.652(5) 1 d D U P C 1
H32A H 0.244567 0.183144 0.470087 0.273 Uiso 0.652(5) 1 calc R U P C 1
H32B H 0.282614 0.179045 0.582979 0.273 Uiso 0.652(5) 1 calc R U P C 1
H32C H 0.206590 0.137742 0.579639 0.273 Uiso 0.652(5) 1 calc R U P C 1
O4B O 0.1897(6) 0.0882(7) 0.4245(13) 0.155(4) Uani 0.348(5) 1 d D U P C 2
C29B C 0.2717(11) 0.0892(9) 0.3177(15) 0.108(4) Uani 0.348(5) 1 d D U P C 2
H29D H 0.243501 0.089490 0.255499 0.162 Uiso 0.348(5) 1 calc R U P C 2
H29E H 0.265558 0.046222 0.325043 0.162 Uiso 0.348(5) 1 calc R U P C 2
H29F H 0.316016 0.119029 0.296461 0.162 Uiso 0.348(5) 1 calc R U P C 2
C30B C 0.2560(6) 0.1091(9) 0.4365(14) 0.132(3) Uani 0.348(5) 1 d D U P C 2
H30C H 0.263740 0.087762 0.504233 0.158 Uiso 0.348(5) 1 calc R U P C 2
H30D H 0.281297 0.155736 0.447705 0.158 Uiso 0.348(5) 1 calc R U P C 2
C31B C 0.1639(8) 0.0956(13) 0.5338(15) 0.191(7) Uani 0.348(5) 1 d D U P C 2
H31C H 0.186034 0.141234 0.555901 0.229 Uiso 0.348(5) 1 calc R U P C 2
H31D H 0.171723 0.072257 0.597697 0.229 Uiso 0.348(5) 1 calc R U P C 2
C32B C 0.0924(8) 0.0710(16) 0.525(3) 0.218(11) Uani 0.348(5) 1 d D U P C 2
H32D H 0.080253 0.068487 0.441125 0.326 Uiso 0.348(5) 1 calc R U P C 2
H32E H 0.082213 0.100177 0.567204 0.326 Uiso 0.348(5) 1 calc R U P C 2
H32F H 0.068945 0.028672 0.561187 0.326 Uiso 0.348(5) 1 calc R U P C 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'
S S 0.1246 0.1234 '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'
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
C1 Cr1 N3 92.62(7) . . ?
C1 Cr1 N1 86.60(7) . . ?
N3 Cr1 N1 179.11(7) . . ?
C1 Cr1 N2 95.41(8) . . ?
N3 Cr1 N2 94.50(7) . . ?
N1 Cr1 N2 85.15(6) . . ?
C1 Cr1 N4 85.41(8) . . ?
N3 Cr1 N4 84.87(7) . . ?
N1 Cr1 N4 95.49(6) . . ?
N2 Cr1 N4 178.99(6) . . ?
C1 Cr1 Cl1 178.11(7) . . ?
N3 Cr1 Cl1 88.08(5) . . ?
N1 Cr1 Cl1 92.72(4) . . ?
N2 Cr1 Cl1 86.28(5) . . ?
N4 Cr1 Cl1 92.91(5) . . ?
C8 C3 C4 117.5(10) . . ?
C8 C3 C2 120.8(12) . . ?
C4 C3 C2 121.7(11) . . ?
C5 C4 C3 121.7(10) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 Cl3 120.8(9) . . ?
C4 C5 Cl3 117.8(9) . . ?
C5 C6 C7 115.5(10) . . ?
C5 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
C6 C7 C8 125.5(11) . . ?
C6 C7 Cl2 112.4(10) . . ?
C8 C7 Cl2 122.1(10) . . ?
C3 C8 C7 118.4(12) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8B C3B C4B 122.0(9) . . ?
C8B C3B C2 124.2(10) . . ?
C4B C3B C2 113.8(10) . . ?
C5B C4B C3B 118.6(9) . . ?
C5B C4B H4B 120.7 . . ?
C3B C4B H4B 120.7 . . ?
C6B C5B C4B 120.0(9) . . ?
C6B C5B Cl3B 120.6(7) . . ?
C4B C5B Cl3B 119.3(8) . . ?
C5B C6B C7B 120.0(8) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C8B 121.9(9) . . ?
C6B C7B Cl2B 118.6(7) . . ?
C8B C7B Cl2B 119.5(8) . . ?
C3B C8B C7B 117.4(11) . . ?
C3B C8B H8B 121.3 . . ?
C7B C8B H8B 121.3 . . ?
C8C C3C C4C 115.0(15) . . ?
C8C C3C C2 116.4(17) . . ?
C4C C3C C2 128.6(17) . . ?
C5C C4C C3C 120.0(16) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C6C C5C C4C 121.9(16) . . ?
C6C C5C Cl3C 116.6(15) . . ?
C4C C5C Cl3C 121.5(16) . . ?
C7C C6C C5C 119.4(17) . . ?
C7C C6C H6C 120.3 . . ?
C5C C6C H6C 120.3 . . ?
C6C C7C C8C 118.8(16) . . ?
C6C C7C Cl2C 117.6(15) . . ?
C8C C7C Cl2C 123.6(16) . . ?
C3C C8C C7C 124.8(17) . . ?
C3C C8C H8C 117.6 . . ?
C7C C8C H8C 117.6 . . ?
C8D C3D C4D 120.0(11) . . ?
C8D C3D C2 119.1(12) . . ?
C4D C3D C2 120.9(12) . . ?
C5D C4D C3D 117.5(12) . . ?
C5D C4D H4D 121.3 . . ?
C3D C4D H4D 121.3 . . ?
C4D C5D C6D 123.1(11) . . ?
C4D C5D Cl3D 113.8(10) . . ?
C6D C5D Cl3D 123.1(9) . . ?
C7D C6D C5D 118.8(11) . . ?
C7D C6D H6D 120.6 . . ?
C5D C6D H6D 120.6 . . ?
C6D C7D C8D 118.1(12) . . ?
C6D C7D Cl2D 122.3(10) . . ?
C8D C7D Cl2D 119.7(11) . . ?
C3D C8D C7D 122.6(13) . . ?
C3D C8D H8D 118.7 . . ?
C7D C8D H8D 118.7 . . ?
C18 N1 C9 115.44(15) . . ?
C18 N1 Cr1 115.14(11) . . ?
C9 N1 Cr1 105.22(11) . . ?
C18 N1 H1 106.8 . . ?
C9 N1 H1 106.8 . . ?
Cr1 N1 H1 106.8 . . ?
C10 N2 C11 115.78(16) . . ?
C10 N2 Cr1 105.67(12) . . ?
C11 N2 Cr1 121.85(13) . . ?
C10 N2 H2 103.8 . . ?
C11 N2 H2 103.8 . . ?
Cr1 N2 H2 103.8 . . ?
C14 N3 C13 115.84(17) . . ?
C14 N3 Cr1 106.53(12) . . ?
C13 N3 Cr1 114.24(12) . . ?
C14 N3 H3 106.5 . . ?
C13 N3 H3 106.5 . . ?
Cr1 N3 H3 106.5 . . ?
C15 N4 C16 117.28(17) . . ?
C15 N4 Cr1 104.74(12) . . ?
C16 N4 Cr1 122.79(12) . . ?
C15 N4 H4A 103.1 . . ?
C16 N4 H4A 103.1 . . ?
Cr1 N4 H4A 103.1 . . ?
C2 C1 Cr1 170.95(19) . . ?
C1 C2 C3B 178.1(3) . . ?
C1 C2 C3D 170.5(3) . . ?
C1 C2 C3 168.3(3) . . ?
C1 C2 C3C 164.9(10) . . ?
N1 C9 C10 107.99(16) . . ?
N1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N1 C9 H9AB 110.1 . . ?
C10 C9 H9AB 110.1 . . ?
H9A C9 H9AB 108.4 . . ?
N2 C10 C9 108.77(16) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C20 111.73(17) . . ?
N2 C11 C19 108.85(19) . . ?
C20 C11 C19 109.38(19) . . ?
N2 C11 C12 107.63(16) . . ?
C20 C11 C12 111.2(2) . . ?
C19 C11 C12 108.0(2) . . ?
C13 C12 C11 119.41(18) . . ?
C13 C12 H12A 107.5 . . ?
C11 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
C11 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
N3 C13 C12 109.01(18) . . ?
N3 C13 C21 111.85(18) . . ?
C12 C13 C21 110.3(2) . . ?
N3 C13 H13 108.5 . . ?
C12 C13 H13 108.5 . . ?
C21 C13 H13 108.5 . . ?
N3 C14 C15 108.59(17) . . ?
N3 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N4 C15 C14 107.43(18) . . ?
N4 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
N4 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N4 C16 C23 111.82(18) . . ?
N4 C16 C17 108.36(17) . . ?
C23 C16 C17 111.29(19) . . ?
N4 C16 C22 108.41(19) . . ?
C23 C16 C22 109.3(2) . . ?
C17 C16 C22 107.51(19) . . ?
C16 C17 C18 119.51(16) . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 107.0 . . ?
N1 C18 C24 111.70(17) . . ?
N1 C18 C17 110.15(16) . . ?
C24 C18 C17 109.64(16) . . ?
N1 C18 H18 108.4 . . ?
C24 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C27 180.0 . . ?
O3 S1 O1 114.9(6) . . ?
O3 S1 O2 114.0(4) . . ?
O1 S1 O2 115.3(5) . . ?
O3 S1 C25 103.9(4) . . ?
O1 S1 C25 103.5(4) . . ?
O2 S1 C25 103.0(4) . . ?
F2 C25 F1 109.0(6) . . ?
F2 C25 F3 108.0(6) . . ?
F1 C25 F3 106.6(6) . . ?
F2 C25 S1 110.9(5) . . ?
F1 C25 S1 111.1(4) . . ?
F3 C25 S1 111.2(5) . . ?
O2B S1B O1B 115.3(9) . . ?
O2B S1B O3B 117.8(7) . . ?
O1B S1B O3B 114.9(10) . . ?
O2B S1B C25B 102.7(7) . . ?
O1B S1B C25B 103.6(7) . . ?
O3B S1B C25B 98.8(6) . . ?
F1B C25B F3B 109.2(10) . . ?
F1B C25B F2B 109.8(10) . . ?
F3B C25B F2B 105.7(8) . . ?
F1B C25B S1B 110.7(6) . . ?
F3B C25B S1B 111.1(7) . . ?
F2B C25B S1B 110.3(9) . . ?
C30 O4 C31 112.2(6) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C29 106.3(6) . . ?
O4 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
O4 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O4 C31 C32 104.8(8) . . ?
O4 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30B O4B C31B 111.1(12) . . ?
C30B C29B H29D 109.5 . . ?
C30B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C30B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O4B C30B C29B 102.7(13) . . ?
O4B C30B H30C 111.2 . . ?
C29B C30B H30C 111.2 . . ?
O4B C30B H30D 111.2 . . ?
C29B C30B H30D 111.2 . . ?
H30C C30B H30D 109.1 . . ?
O4B C31B C32B 112.2(16) . . ?
O4B C31B H31C 109.2 . . ?
C32B C31B H31C 109.2 . . ?
O4B C31B H31D 109.2 . . ?
C32B C31B H31D 109.2 . . ?
H31C C31B H31D 107.9 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
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 C1 2.028(2) . ?
Cr1 N3 2.0752(15) . ?
Cr1 N1 2.0777(15) . ?
Cr1 N2 2.0923(17) . ?
Cr1 N4 2.1071(17) . ?
Cr1 Cl1 2.3615(5) . ?
Cl2 C7 1.694(10) . ?
Cl3 C5 1.743(10) . ?
C3 C8 1.375(12) . ?
C3 C4 1.417(12) . ?
C3 C2 1.465(11) . ?
C4 C5 1.384(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C6 C7 1.380(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(11) . ?
C8 H8 0.9500 . ?
Cl2B C7B 1.727(9) . ?
Cl3B C5B 1.749(9) . ?
C3B C8B 1.369(11) . ?
C3B C4B 1.411(11) . ?
C3B C2 1.424(9) . ?
C4B C5B 1.383(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(11) . ?
C6B C7B 1.379(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(10) . ?
C8B H8B 0.9500 . ?
Cl2C C7C 1.726(14) . ?
Cl3C C5C 1.760(14) . ?
C3C C8C 1.376(15) . ?
C3C C4C 1.443(15) . ?
C3C C2 1.499(14) . ?
C4C C5C 1.385(15) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.381(16) . ?
C6C C7C 1.370(15) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.390(15) . ?
C8C H8C 0.9500 . ?
Cl2D C7D 1.738(11) . ?
Cl3D C5D 1.758(10) . ?
C3D C8D 1.367(12) . ?
C3D C4D 1.396(11) . ?
C3D C2 1.435(11) . ?
C4D C5D 1.390(11) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.393(12) . ?
C6D C7D 1.387(12) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.405(11) . ?
C8D H8D 0.9500 . ?
N1 C18 1.488(3) . ?
N1 C9 1.491(3) . ?
N1 H1 1.0000 . ?
N2 C10 1.491(3) . ?
N2 C11 1.518(3) . ?
N2 H2 1.0000 . ?
N3 C14 1.486(3) . ?
N3 C13 1.493(3) . ?
N3 H3 1.0000 . ?
N4 C15 1.498(3) . ?
N4 C16 1.508(3) . ?
N4 H4A 1.0000 . ?
C1 C2 1.210(3) . ?
C9 C10 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C20 1.529(3) . ?
C11 C19 1.530(3) . ?
C11 C12 1.543(3) . ?
C12 C13 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C21 1.535(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.532(4) . ?
C16 C17 1.532(3) . ?
C16 C22 1.542(3) . ?
C17 C18 1.538(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C24 1.527(3) . ?
C18 H18 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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 C28 1.488(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.080(10) . ?
O1 S1 1.442(6) . ?
O2 S1 1.447(6) . ?
O3 S1 1.420(6) . ?
S1 C25 1.827(6) . ?
C25 F2 1.314(9) . ?
C25 F1 1.324(6) . ?
C25 F3 1.334(9) . ?
O1B S1B 1.431(11) . ?
O2B S1B 1.414(10) . ?
O3B S1B 1.438(9) . ?
S1B C25B 1.835(9) . ?
C25B F1B 1.317(11) . ?
C25B F3B 1.320(12) . ?
C25B F2B 1.322(13) . ?
O4 C30 1.4292(10) . ?
O4 C31 1.4300(10) . ?
C29 C30 1.5292(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5297(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O4B C30B 1.4300(10) . ?
O4B C31B 1.4301(10) . ?
C29B C30B 1.5302(10) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.5300(10) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
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
C8 C3 C4 C5 0.7(6) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 Cl3 179.7(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
Cl3 C5 C6 C7 180.0(3) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C5 C6 C7 Cl2 180.0(3) . . . . ?
C4 C3 C8 C7 -0.8(6) . . . . ?
C2 C3 C8 C7 -179.5(3) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
Cl2 C7 C8 C3 -179.7(3) . . . . ?
C8B C3B C4B C5B 0.0(6) . . . . ?
C2 C3B C4B C5B 179.3(3) . . . . ?
C3B C4B C5B C6B 0.5(6) . . . . ?
C3B C4B C5B Cl3B 179.8(3) . . . . ?
C4B C5B C6B C7B -0.6(6) . . . . ?
Cl3B C5B C6B C7B -179.9(3) . . . . ?
C5B C6B C7B C8B 0.1(6) . . . . ?
C5B C6B C7B Cl2B -179.7(3) . . . . ?
C4B C3B C8B C7B -0.5(6) . . . . ?
C2 C3B C8B C7B -179.7(3) . . . . ?
C6B C7B C8B C3B 0.4(6) . . . . ?
Cl2B C7B C8B C3B -179.7(3) . . . . ?
C8C C3C C4C C5C 0.2(6) . . . . ?
C2 C3C C4C C5C 179.9(4) . . . . ?
C3C C4C C5C C6C 0.0(6) . . . . ?
C3C C4C C5C Cl3C 179.9(3) . . . . ?
C4C C5C C6C C7C -0.1(7) . . . . ?
Cl3C C5C C6C C7C 180.0(3) . . . . ?
C5C C6C C7C C8C 0.0(6) . . . . ?
C5C C6C C7C Cl2C -180.0(3) . . . . ?
C4C C3C C8C C7C -0.2(6) . . . . ?
C2 C3C C8C C7C 180.0(4) . . . . ?
C6C C7C C8C C3C 0.1(7) . . . . ?
Cl2C C7C C8C C3C -179.9(3) . . . . ?
C8D C3D C4D C5D 0.4(6) . . . . ?
C2 C3D C4D C5D 179.5(3) . . . . ?
C3D C4D C5D C6D -0.2(6) . . . . ?
C3D C4D C5D Cl3D 179.9(3) . . . . ?
C4D C5D C6D C7D -0.1(6) . . . . ?
Cl3D C5D C6D C7D 179.8(3) . . . . ?
C5D C6D C7D C8D 0.1(6) . . . . ?
C5D C6D C7D Cl2D -180.0(3) . . . . ?
C4D C3D C8D C7D -0.4(6) . . . . ?
C2 C3D C8D C7D -179.5(3) . . . . ?
C6D C7D C8D C3D 0.1(6) . . . . ?
Cl2D C7D C8D C3D -179.8(3) . . . . ?
C8 C3 C2 C1 90(4) . . . . ?
C4 C3 C2 C1 -89(4) . . . . ?
C8C C3C C2 C1 172.6(12) . . . . ?
C4C C3C C2 C1 -7.2(15) . . . . ?
C18 N1 C9 C10 -173.11(15) . . . . ?
Cr1 N1 C9 C10 -45.02(17) . . . . ?
C11 N2 C10 C9 -178.28(17) . . . . ?
Cr1 N2 C10 C9 -40.20(19) . . . . ?
N1 C9 C10 N2 58.9(2) . . . . ?
C10 N2 C11 C20 52.5(3) . . . . ?
Cr1 N2 C11 C20 -78.3(2) . . . . ?
C10 N2 C11 C19 -68.4(2) . . . . ?
Cr1 N2 C11 C19 160.83(15) . . . . ?
C10 N2 C11 C12 174.84(18) . . . . ?
Cr1 N2 C11 C12 44.1(2) . . . . ?
N2 C11 C12 C13 -66.8(2) . . . . ?
C20 C11 C12 C13 55.8(3) . . . . ?
C19 C11 C12 C13 175.8(2) . . . . ?
C14 N3 C13 C12 174.36(16) . . . . ?
Cr1 N3 C13 C12 -61.26(18) . . . . ?
C14 N3 C13 C21 52.1(3) . . . . ?
Cr1 N3 C13 C21 176.52(17) . . . . ?
C11 C12 C13 N3 79.5(2) . . . . ?
C11 C12 C13 C21 -157.4(2) . . . . ?
C13 N3 C14 C15 169.59(17) . . . . ?
Cr1 N3 C14 C15 41.30(19) . . . . ?
C16 N4 C15 C14 -175.18(18) . . . . ?
Cr1 N4 C15 C14 44.84(19) . . . . ?
N3 C14 C15 N4 -59.4(2) . . . . ?
C15 N4 C16 C23 -49.1(2) . . . . ?
Cr1 N4 C16 C23 83.2(2) . . . . ?
C15 N4 C16 C17 -172.16(18) . . . . ?
Cr1 N4 C16 C17 -39.9(2) . . . . ?
C15 N4 C16 C22 71.4(2) . . . . ?
Cr1 N4 C16 C22 -156.27(17) . . . . ?
N4 C16 C17 C18 66.4(2) . . . . ?
C23 C16 C17 C18 -57.0(3) . . . . ?
C22 C16 C17 C18 -176.7(2) . . . . ?
C9 N1 C18 C24 -57.6(2) . . . . ?
Cr1 N1 C18 C24 179.45(13) . . . . ?
C9 N1 C18 C17 -179.66(15) . . . . ?
Cr1 N1 C18 C17 57.36(17) . . . . ?
C16 C17 C18 N1 -79.4(2) . . . . ?
C16 C17 C18 C24 157.30(19) . . . . ?
O3 S1 C25 F2 -175.0(5) . . . . ?
O1 S1 C25 F2 64.6(6) . . . . ?
O2 S1 C25 F2 -55.8(6) . . . . ?
O3 S1 C25 F1 63.7(7) . . . . ?
O1 S1 C25 F1 -56.7(7) . . . . ?
O2 S1 C25 F1 -177.1(6) . . . . ?
O3 S1 C25 F3 -54.8(6) . . . . ?
O1 S1 C25 F3 -175.2(6) . . . . ?
O2 S1 C25 F3 64.4(7) . . . . ?
O2B S1B C25B F1B -177.1(9) . . . . ?
O1B S1B C25B F1B -56.8(12) . . . . ?
O3B S1B C25B F1B 61.7(10) . . . . ?
O2B S1B C25B F3B 61.4(10) . . . . ?
O1B S1B C25B F3B -178.2(11) . . . . ?
O3B S1B C25B F3B -59.8(10) . . . . ?
O2B S1B C25B F2B -55.5(10) . . . . ?
O1B S1B C25B F2B 64.9(12) . . . . ?
O3B S1B C25B F2B -176.7(9) . . . . ?
C31 O4 C30 C29 -179.6(9) . . . . ?
C30 O4 C31 C32 173.6(10) . . . . ?
C31B O4B C30B C29B 172.8(18) . . . . ?
C30B O4B C31B C32B -178(2) . . . . ?
