#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705368.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_7705368
loop_
_publ_author_name
'Jiménez, Juan-Ramón'
'Poncet, Maxime'
'Doistau, Benjamin'
'Besnard, Céline'
'Piguet, Claude'
_publ_section_title
;
 Luminescent polypyridyl heteroleptic CrIII complexes with high
 quantum yields and long excited state lifetimes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13528
_journal_page_last               13532
_journal_paper_doi               10.1039/d0dt02872j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C47 H32 Cr N6 O, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C52 H35 Cr F9 N7 O10 S3'
_chemical_formula_weight         1237.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.865(3)
_cell_angle_beta                 90.278(3)
_cell_angle_gamma                108.118(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1076(5)
_cell_length_b                   13.8460(5)
_cell_length_c                   14.7792(5)
_cell_measurement_reflns_used    12328
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.5770
_cell_measurement_theta_min      3.0230
_cell_volume                     2497.76(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -17.00   1.00    2.00    --  -41.83 -38.00   0.00   93
  2  ω    -66.00  26.00   1.00    2.00    --  -41.83  38.00-180.00   92
  3  ω    -87.00 -14.00   1.00    2.00    --  -41.83 125.00 -90.00   73
  4  ω     40.00  74.00   1.00    2.00    --   41.83 -99.00-120.00   34
  5  ω    -19.00  29.00   1.00    2.00    --   41.83 -77.00-120.00   48
  6  ω     49.00 112.00   1.00    2.00    --  100.00-125.00-180.00   63
  7  ω    128.00 175.00   1.00    2.00    --  100.00  77.00 -30.00   47
  8  ω     19.00 107.00   1.00    2.00    --  100.00 -94.00  30.00   88
  9  ω     29.00  84.00   1.00    2.00    --  100.00 -61.00  60.00   55
 10  ω    112.00 171.00   1.00    2.00    --  100.00 125.00  90.00   59
 11  ω    107.00 152.00   1.00    2.00    --  100.00  77.00-180.00   45
 12  ω     86.00 112.00   1.00    2.00    --  100.00-125.00   0.00   26
 13  ω     56.00 112.00   1.00    2.00    --  100.00-125.00 -90.00   56
 14  ω     20.00  84.00   1.00    2.00    --  100.00 -94.00-180.00   64
 15  ω     97.00 160.00   1.00    2.00    --  100.00 125.00-180.00   63
 16  ω     28.00 121.00   1.00    2.00    --  100.00 -30.00-180.00   93
 17  ω     93.00 133.00   1.00    2.00    --  100.00 -77.00-180.00   40
 18  ω     52.00 177.00   1.00    2.00    --  100.00  15.00 150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921613000
_diffrn_orient_matrix_UB_12      0.0181963000
_diffrn_orient_matrix_UB_13      0.0727015000
_diffrn_orient_matrix_UB_21      0.0605982000
_diffrn_orient_matrix_UB_22      0.1033111000
_diffrn_orient_matrix_UB_23      -0.0282606000
_diffrn_orient_matrix_UB_31      -0.0565480000
_diffrn_orient_matrix_UB_32      0.0571951000
_diffrn_orient_matrix_UB_33      0.0723471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.573
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00104(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0500
_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)+(0.0574P)²+4.5965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8986
_reflns_number_total             9338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02872j2.cif
_cod_data_source_block           jr281
_cod_depositor_comments
'Adding full bibliography for 7705367--7705370.cif.'
_cod_original_cell_volume        2497.76(16)
_cod_database_code               7705368
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H35 Cr1 F9 N7 O10 S3'
_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.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C34(H34), C38(H38), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C53(H53A,H53B,H53C)
;
_olex2_date_sample_data_collection 2020-03-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.834
loop_
_space_group_symop_operation_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_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 0.64768(3) 0.75786(3) 0.23162(3) 0.01555(12) Uani 1 1 d . . . . .
O36 O 1.00993(18) 0.61582(19) 0.04844(15) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.67783(17) 0.87335(16) 0.15604(14) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.52584(17) 0.80967(17) 0.28610(15) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.60638(17) 0.64769(17) 0.31351(15) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.54456(17) 0.65011(16) 0.12741(15) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.76619(17) 0.70532(16) 0.17378(15) 0.0189(4) Uani 1 1 d . . . . .
N6 N 0.76286(17) 0.85788(16) 0.33010(14) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.7777(2) 0.91851(19) 0.13482(18) 0.0205(5) Uani 1 1 d . . . . .
H1 H 0.834703 0.918642 0.172586 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8008(2) 0.9657(2) 0.05840(19) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.871205 1.001964 0.048558 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7173(2) 0.9573(2) -0.00144(19) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.731104 0.982490 -0.055689 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6102(2) 0.9104(2) 0.01882(18) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.5207(2) 0.8940(2) -0.04284(19) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.531560 0.911847 -0.100468 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4190(2) 0.8525(2) -0.0183(2) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.360810 0.836291 -0.060914 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4020(2) 0.8339(2) 0.0712(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.331834 0.812135 0.089062 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4868(2) 0.84717(19) 0.13445(18) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.5928(2) 0.87800(19) 0.10433(18) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.4644(2) 0.8429(2) 0.23216(19) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.3816(2) 0.8782(3) 0.2674(2) 0.0332(7) Uani 1 1 d . . . . .
H11 H 0.341172 0.901393 0.229611 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3595(3) 0.8787(3) 0.3581(2) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.303656 0.901403 0.382122 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4211(3) 0.8452(3) 0.4130(2) 0.0379(7) Uani 1 1 d . . . . .
H13 H 0.407352 0.845909 0.474765 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5043(2) 0.8103(2) 0.37639(19) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.5639(2) 0.7691(2) 0.43717(19) 0.0249(6) Uani 1 1 d . . . . .
C16 C 0.5727(2) 0.8076(3) 0.5311(2) 0.0324(7) Uani 1 1 d . . . . .
H16 H 0.555921 0.867964 0.552800 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6064(3) 0.7581(3) 0.5954(2) 0.0361(7) Uani 1 1 d . . . . .
H17 H 0.615455 0.788336 0.657903 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6256(2) 0.6673(3) 0.5665(2) 0.0353(7) Uani 1 1 d . . . . .
H18 H 0.642707 0.632699 0.609530 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6196(2) 0.6244(2) 0.4708(2) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.6355(2) 0.5284(2) 0.4375(2) 0.0335(7) Uani 1 1 d . . . . .
H20 H 0.649142 0.489990 0.478678 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6309(3) 0.4918(2) 0.3450(2) 0.0330(7) Uani 1 1 d . . . . .
H21 H 0.634722 0.425756 0.322033 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6204(2) 0.5556(2) 0.2851(2) 0.0253(6) Uani 1 1 d . . . . .
H22 H 0.623346 0.532750 0.222081 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5962(2) 0.6799(2) 0.40580(19) 0.0235(6) Uani 1 1 d . . . . .
C24 C 0.4425(2) 0.6053(2) 0.1431(2) 0.0237(6) Uani 1 1 d . . . . .
H24 H 0.425722 0.597487 0.202923 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3593(2) 0.5693(2) 0.0733(2) 0.0295(6) Uani 1 1 d . . . . .
H25 H 0.289801 0.532874 0.085246 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3822(2) 0.5889(2) -0.0127(2) 0.0293(6) Uani 1 1 d . . . . .
H26 H 0.326685 0.573542 -0.057891 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4895(2) 0.6323(2) -0.03321(19) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.5714(2) 0.65457(19) 0.03806(18) 0.0208(5) Uani 1 1 d . . . . .
C29 C 0.5184(3) 0.6553(2) -0.1206(2) 0.0287(6) Uani 1 1 d . . . . .
H29 H 0.465148 0.646018 -0.166281 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6237(3) 0.6910(2) -0.1380(2) 0.0299(6) Uani 1 1 d . . . . .
H30 H 0.642355 0.708018 -0.194941 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7048(2) 0.7025(2) -0.07025(19) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.776382 0.723241 -0.084672 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6810(2) 0.68366(19) 0.01715(17) 0.0200(5) Uani 1 1 d . . . . .
C33 C 0.7688(2) 0.68073(19) 0.07985(18) 0.0196(5) Uani 1 1 d . . . . .
C34 C 0.8495(2) 0.6480(2) 0.03946(19) 0.0236(5) Uani 1 1 d . . . . .
H34 H 0.848445 0.629750 -0.024491 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9330(2) 0.6421(2) 0.0945(2) 0.0255(6) Uani 1 1 d . . . . .
C37 C 1.0979(3) 0.6086(4) 0.1019(3) 0.0544(11) Uani 1 1 d . . . . .
H37A H 1.149263 0.591172 0.061308 0.082 Uiso 1 1 calc R U . . .
H37B H 1.071472 0.555707 0.137516 0.082 Uiso 1 1 calc R U . . .
H37C H 1.131826 0.673920 0.142690 0.082 Uiso 1 1 calc R U . . .
C38 C 0.9300(2) 0.6654(2) 0.18959(19) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.983867 0.660098 0.227733 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8462(2) 0.69660(19) 0.22737(18) 0.0203(5) Uani 1 1 d . . . . .
C40 C 0.8514(2) 0.7275(2) 0.32982(18) 0.0215(5) Uani 1 1 d . . . . .
C41 C 0.8976(2) 0.6778(2) 0.3825(2) 0.0289(6) Uani 1 1 d . . . . .
H41 H 0.909540 0.616573 0.354639 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9273(3) 0.7171(3) 0.4772(2) 0.0352(7) Uani 1 1 d . . . . .
H42 H 0.954023 0.679720 0.511912 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9168(3) 0.8099(3) 0.5178(2) 0.0349(7) Uani 1 1 d . . . . .
H43 H 0.942647 0.838904 0.578784 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8669(2) 0.8627(2) 0.46783(19) 0.0265(6) Uani 1 1 d . . . . .
C45 C 0.8564(2) 0.9605(2) 0.5057(2) 0.0308(6) Uani 1 1 d . . . . .
H45 H 0.883891 0.993680 0.565617 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8057(2) 1.0060(2) 0.4541(2) 0.0288(6) Uani 1 1 d . . . . .
H46 H 0.804285 1.073074 0.476057 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7558(2) 0.9510(2) 0.36787(18) 0.0228(5) Uani 1 1 d . . . . .
H47 H 0.716174 0.980212 0.335459 0.027 Uiso 1 1 calc R U . . .
C48 C 0.8265(2) 0.8165(2) 0.37525(18) 0.0206(5) Uani 1 1 d . . . . .
S1 S 0.35515(6) 0.84100(5) 0.70872(5) 0.02695(16) Uani 1 1 d . . . . .
F1 F 0.20165(19) 0.66096(17) 0.67303(18) 0.0606(6) Uani 1 1 d . . . . .
F2 F 0.3030(2) 0.69340(18) 0.56203(15) 0.0642(7) Uani 1 1 d . . . . .
F3 F 0.1831(2) 0.7696(2) 0.5954(2) 0.0865(10) Uani 1 1 d . . . . .
O1 O 0.4237(2) 0.7885(2) 0.73921(16) 0.0426(6) Uani 1 1 d . . . . .
O2 O 0.40173(18) 0.91102(17) 0.64820(16) 0.0363(5) Uani 1 1 d . . . . .
O3 O 0.2949(2) 0.88033(19) 0.77879(17) 0.0470(6) Uani 1 1 d . . . . .
C49 C 0.2549(3) 0.7365(3) 0.6315(3) 0.0431(8) Uani 1 1 d . . . . .
S2 S 0.21068(7) 0.45795(8) 0.28904(6) 0.0436(2) Uani 1 1 d . . . . .
F4 F 0.02523(18) 0.4819(2) 0.32972(19) 0.0742(8) Uani 1 1 d . . . . .
F5 F 0.1402(2) 0.5233(2) 0.44622(16) 0.0720(8) Uani 1 1 d . . . . .
F6 F 0.1544(3) 0.6228(2) 0.3489(2) 0.0851(9) Uani 1 1 d . . . . .
O4 O 0.1732(3) 0.3559(2) 0.3098(2) 0.0673(9) Uani 1 1 d . . . . .
O5 O 0.1821(2) 0.4598(2) 0.19628(17) 0.0567(7) Uani 1 1 d . . . . .
O6 O 0.3187(2) 0.5175(2) 0.3238(2) 0.0559(7) Uani 1 1 d . . . . .
C51 C 0.1283(3) 0.5229(3) 0.3575(3) 0.0497(9) Uani 1 1 d . . . . .
S3 S 0.08419(6) -0.06469(7) 0.19336(6) 0.0381(2) Uani 1 1 d . . . . .
F7 F 0.00872(19) 0.09133(19) 0.24169(17) 0.0616(6) Uani 1 1 d . . . . .
F8 F 0.1760(2) 0.1270(2) 0.27746(19) 0.0713(7) Uani 1 1 d . . . . .
F9 F 0.1198(2) 0.11062(19) 0.13683(16) 0.0645(7) Uani 1 1 d . . . . .
O7 O 0.0476(3) -0.0905(2) 0.2789(2) 0.0848(12) Uani 1 1 d . . . . .
O8 O 0.0072(2) -0.1075(2) 0.1169(2) 0.0610(8) Uani 1 1 d . . . . .
O9 O 0.1882(2) -0.0696(2) 0.1720(2) 0.0637(9) Uani 1 1 d . . . . .
C50 C 0.0986(3) 0.0732(3) 0.2126(2) 0.0401(8) Uani 1 1 d . . . . .
N7 N 0.1728(3) 0.6029(3) 0.8723(3) 0.0702(11) Uani 1 1 d . . . . .
C52 C 0.1286(3) 0.6620(3) 0.8703(3) 0.0536(10) Uani 1 1 d . . . . .
C53 C 0.0730(3) 0.7378(3) 0.8671(3) 0.0569(10) Uani 1 1 d . . . . .
H53A H 0.004989 0.704231 0.832385 0.085 Uiso 1 1 calc R U . . .
H53B H 0.116060 0.791702 0.837995 0.085 Uiso 1 1 calc R U . . .
H53C H 0.061302 0.767399 0.928771 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.1636
-1 0 1 0.1538
1 2 -2 0.1166
-1 -2 2 0.0474
1 -2 -1 0.2463
-2 0 1 0.0587
2 1 0 0.1356
-2 -1 0 0.0337
0 -2 1 0.0820
0 1 -1 0.0984
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
N1 Cr1 N3 174.47(9) . . ?
N1 Cr1 N4 92.67(8) . . ?
N2 Cr1 N1 87.01(8) . . ?
N2 Cr1 N3 87.47(9) . . ?
N2 Cr1 N4 92.20(9) . . ?
N2 Cr1 N6 94.02(8) . . ?
N3 Cr1 N4 87.96(9) . . ?
N5 Cr1 N1 92.23(8) . . ?
N5 Cr1 N2 178.29(8) . . ?
N5 Cr1 N3 93.30(9) . . ?
N5 Cr1 N4 86.31(9) . . ?
N5 Cr1 N6 87.48(8) . . ?
N6 Cr1 N1 88.34(8) . . ?
N6 Cr1 N3 91.64(9) . . ?
N6 Cr1 N4 173.74(9) . . ?
C35 O36 C37 117.1(3) . . ?
C1 N1 Cr1 120.06(17) . . ?
C1 N1 C9 119.2(2) . . ?
C9 N1 Cr1 117.39(16) . . ?
C10 N2 Cr1 120.41(17) . . ?
C10 N2 C14 118.9(2) . . ?
C14 N2 Cr1 120.64(18) . . ?
C22 N3 Cr1 119.93(18) . . ?
C22 N3 C23 118.8(2) . . ?
C23 N3 Cr1 118.35(18) . . ?
C24 N4 Cr1 119.89(18) . . ?
C24 N4 C28 119.0(2) . . ?
C28 N4 Cr1 117.05(17) . . ?
C33 N5 Cr1 120.72(17) . . ?
C39 N5 Cr1 120.90(17) . . ?
C39 N5 C33 118.4(2) . . ?
C47 N6 Cr1 120.37(18) . . ?
C47 N6 C48 119.1(2) . . ?
C48 N6 Cr1 117.69(17) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 C9 118.0(2) . . ?
C9 C4 C5 119.2(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 117.6(2) . . ?
C7 C8 C10 119.0(2) . . ?
C9 C8 C10 122.8(2) . . ?
N1 C9 C4 119.8(2) . . ?
N1 C9 C8 120.5(2) . . ?
C4 C9 C8 119.7(2) . . ?
N2 C10 C8 121.1(2) . . ?
N2 C10 C11 121.5(3) . . ?
C11 C10 C8 117.4(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 120.4(3) . . ?
N2 C14 C15 121.5(2) . . ?
C13 C14 C15 118.0(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C23 117.6(3) . . ?
C23 C15 C14 123.0(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C23 119.1(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 C23 118.6(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.5(3) . . ?
C22 C21 H21 120.7 . . ?
N3 C22 C21 123.4(3) . . ?
N3 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N3 C23 C15 120.6(2) . . ?
N3 C23 C19 119.6(3) . . ?
C19 C23 C15 119.8(3) . . ?
N4 C24 H24 118.6 . . ?
N4 C24 C25 122.7(3) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 117.9(3) . . ?
C26 C27 C29 122.9(3) . . ?
C29 C27 C28 119.3(3) . . ?
N4 C28 C27 120.0(2) . . ?
N4 C28 C32 120.2(2) . . ?
C32 C28 C27 119.8(2) . . ?
C27 C29 H29 120.0 . . ?
C30 C29 C27 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C28 C32 C33 122.9(2) . . ?
C31 C32 C28 117.9(2) . . ?
C31 C32 C33 118.6(2) . . ?
N5 C33 C32 121.2(2) . . ?
N5 C33 C34 121.7(2) . . ?
C34 C33 C32 117.1(2) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
O36 C35 C34 114.9(3) . . ?
O36 C35 C38 126.4(3) . . ?
C38 C35 C34 118.8(2) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38 120.3 . . ?
C39 C38 C35 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
N5 C39 C38 121.9(2) . . ?
N5 C39 C40 121.1(2) . . ?
C38 C39 C40 116.9(2) . . ?
C41 C40 C39 118.8(2) . . ?
C41 C40 C48 118.0(3) . . ?
C48 C40 C39 122.5(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C48 119.0(3) . . ?
C45 C44 C43 122.9(3) . . ?
C45 C44 C48 118.2(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
N6 C47 C46 122.5(3) . . ?
N6 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
N6 C48 C40 120.4(2) . . ?
N6 C48 C44 119.9(2) . . ?
C44 C48 C40 119.7(2) . . ?
O1 S1 O2 115.59(14) . . ?
O1 S1 C49 102.41(16) . . ?
O2 S1 C49 102.14(15) . . ?
O3 S1 O1 115.20(15) . . ?
O3 S1 O2 114.28(14) . . ?
O3 S1 C49 104.74(17) . . ?
F1 C49 S1 112.8(3) . . ?
F1 C49 F2 106.6(3) . . ?
F2 C49 S1 109.9(3) . . ?
F3 C49 S1 111.8(3) . . ?
F3 C49 F1 107.2(3) . . ?
F3 C49 F2 108.3(3) . . ?
O4 S2 C51 102.1(2) . . ?
O5 S2 O4 113.1(2) . . ?
O5 S2 O6 116.33(18) . . ?
O5 S2 C51 103.99(17) . . ?
O6 S2 O4 114.88(18) . . ?
O6 S2 C51 104.19(18) . . ?
F4 C51 S2 112.2(3) . . ?
F4 C51 F6 105.0(3) . . ?
F5 C51 S2 112.3(3) . . ?
F5 C51 F4 109.2(3) . . ?
F5 C51 F6 106.9(3) . . ?
F6 C51 S2 110.9(3) . . ?
O7 S3 C50 102.05(18) . . ?
O8 S3 O7 115.4(2) . . ?
O8 S3 O9 113.17(19) . . ?
O8 S3 C50 102.73(17) . . ?
O9 S3 O7 116.5(2) . . ?
O9 S3 C50 104.59(17) . . ?
F7 C50 S3 111.6(2) . . ?
F8 C50 S3 110.7(3) . . ?
F8 C50 F7 106.6(3) . . ?
F9 C50 S3 112.1(2) . . ?
F9 C50 F7 106.8(3) . . ?
F9 C50 F8 108.9(3) . . ?
N7 C52 C53 179.4(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 N1 2.060(2) . ?
Cr1 N2 2.054(2) . ?
Cr1 N3 2.067(2) . ?
Cr1 N4 2.070(2) . ?
Cr1 N5 2.038(2) . ?
Cr1 N6 2.058(2) . ?
O36 C35 1.324(3) . ?
O36 C37 1.434(4) . ?
N1 C1 1.331(3) . ?
N1 C9 1.373(3) . ?
N2 C10 1.363(3) . ?
N2 C14 1.364(3) . ?
N3 C22 1.334(4) . ?
N3 C23 1.374(4) . ?
N4 C24 1.330(3) . ?
N4 C28 1.376(3) . ?
N5 C33 1.369(3) . ?
N5 C39 1.360(3) . ?
N6 C47 1.336(3) . ?
N6 C48 1.381(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(4) . ?
C4 C5 1.416(4) . ?
C4 C9 1.415(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?
C8 C9 1.421(4) . ?
C8 C10 1.483(4) . ?
C10 C11 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 C15 1.485(4) . ?
C15 C16 1.381(4) . ?
C15 C23 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.420(4) . ?
C19 C20 1.408(4) . ?
C19 C23 1.424(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(4) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.400(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.407(4) . ?
C27 C28 1.421(4) . ?
C27 C29 1.414(4) . ?
C28 C32 1.419(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.409(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 C33 1.489(4) . ?
C33 C34 1.373(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(4) . ?
C35 C38 1.386(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C39 C40 1.489(4) . ?
C40 C41 1.379(4) . ?
C40 C48 1.420(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.408(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.415(4) . ?
C44 C45 1.414(4) . ?
C44 C48 1.419(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(4) . ?
C47 H47 0.9300 . ?
S1 O1 1.437(2) . ?
S1 O2 1.441(2) . ?
S1 O3 1.434(2) . ?
S1 C49 1.818(4) . ?
F1 C49 1.323(4) . ?
F2 C49 1.348(5) . ?
F3 C49 1.319(4) . ?
S2 O4 1.436(3) . ?
S2 O5 1.426(3) . ?
S2 O6 1.434(3) . ?
S2 C51 1.809(4) . ?
F4 C51 1.321(4) . ?
F5 C51 1.318(4) . ?
F6 C51 1.349(5) . ?
S3 O7 1.424(3) . ?
S3 O8 1.417(3) . ?
S3 O9 1.421(3) . ?
S3 C50 1.825(4) . ?
F7 C50 1.335(4) . ?
F8 C50 1.324(4) . ?
F9 C50 1.316(4) . ?
N7 C52 1.144(6) . ?
C52 C53 1.460(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
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
Cr1 N1 C1 C2 154.8(2) . . . . ?
Cr1 N1 C9 C4 -146.01(19) . . . . ?
Cr1 N1 C9 C8 31.8(3) . . . . ?
Cr1 N2 C10 C8 -2.8(3) . . . . ?
Cr1 N2 C10 C11 179.9(2) . . . . ?
Cr1 N2 C14 C13 -179.8(2) . . . . ?
Cr1 N2 C14 C15 -3.0(3) . . . . ?
Cr1 N3 C22 C21 157.1(2) . . . . ?
Cr1 N3 C23 C15 29.4(3) . . . . ?
Cr1 N3 C23 C19 -149.7(2) . . . . ?
Cr1 N4 C24 C25 151.7(2) . . . . ?
Cr1 N4 C28 C27 -144.05(19) . . . . ?
Cr1 N4 C28 C32 34.5(3) . . . . ?
Cr1 N5 C33 C32 -4.8(3) . . . . ?
Cr1 N5 C33 C34 178.16(19) . . . . ?
Cr1 N5 C39 C38 -177.2(2) . . . . ?
Cr1 N5 C39 C40 -1.5(3) . . . . ?
Cr1 N6 C47 C46 156.9(2) . . . . ?
Cr1 N6 C48 C40 30.4(3) . . . . ?
Cr1 N6 C48 C44 -149.2(2) . . . . ?
O36 C35 C38 C39 176.8(3) . . . . ?
N1 C1 C2 C3 -5.8(4) . . . . ?
N2 C10 C11 C12 -0.8(5) . . . . ?
N2 C14 C15 C16 153.8(3) . . . . ?
N2 C14 C15 C23 -37.4(4) . . . . ?
N4 C24 C25 C26 -5.7(4) . . . . ?
N4 C28 C32 C31 -170.3(2) . . . . ?
N4 C28 C32 C33 18.3(4) . . . . ?
N5 C33 C34 C35 -1.9(4) . . . . ?
N5 C39 C40 C41 150.9(3) . . . . ?
N5 C39 C40 C48 -39.3(4) . . . . ?
C1 N1 C9 C4 13.4(3) . . . . ?
C1 N1 C9 C8 -168.8(2) . . . . ?
C1 C2 C3 C4 5.9(4) . . . . ?
C2 C3 C4 C5 -176.3(3) . . . . ?
C2 C3 C4 C9 3.2(4) . . . . ?
C3 C4 C5 C6 -177.3(3) . . . . ?
C3 C4 C9 N1 -12.9(4) . . . . ?
C3 C4 C9 C8 169.2(2) . . . . ?
C4 C5 C6 C7 5.6(4) . . . . ?
C5 C4 C9 N1 166.5(2) . . . . ?
C5 C4 C9 C8 -11.3(4) . . . . ?
C5 C6 C7 C8 -6.5(4) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C10 170.1(2) . . . . ?
C7 C8 C9 N1 -167.5(2) . . . . ?
C7 C8 C9 C4 10.3(4) . . . . ?
C7 C8 C10 N2 150.6(3) . . . . ?
C7 C8 C10 C11 -32.1(4) . . . . ?
C8 C10 C11 C12 -178.2(3) . . . . ?
C9 N1 C1 C2 -4.0(4) . . . . ?
C9 C4 C5 C6 3.3(4) . . . . ?
C9 C8 C10 N2 -38.2(4) . . . . ?
C9 C8 C10 C11 139.1(3) . . . . ?
C10 N2 C14 C13 -0.5(4) . . . . ?
C10 N2 C14 C15 176.3(2) . . . . ?
C10 C8 C9 N1 21.2(4) . . . . ?
C10 C8 C9 C4 -161.0(2) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 N2 0.5(5) . . . . ?
C12 C13 C14 C15 -176.4(3) . . . . ?
C13 C14 C15 C16 -29.3(4) . . . . ?
C13 C14 C15 C23 139.4(3) . . . . ?
C14 N2 C10 C8 177.9(2) . . . . ?
C14 N2 C10 C11 0.7(4) . . . . ?
C14 C15 C16 C17 165.8(3) . . . . ?
C14 C15 C23 N3 21.8(4) . . . . ?
C14 C15 C23 C19 -159.0(3) . . . . ?
C15 C16 C17 C18 -3.7(5) . . . . ?
C16 C15 C23 N3 -169.3(3) . . . . ?
C16 C15 C23 C19 9.9(4) . . . . ?
C16 C17 C18 C19 4.6(5) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C17 C18 C19 C23 1.7(4) . . . . ?
C18 C19 C20 C21 -178.8(3) . . . . ?
C18 C19 C23 N3 170.1(3) . . . . ?
C18 C19 C23 C15 -9.1(4) . . . . ?
C19 C20 C21 C22 5.9(5) . . . . ?
C20 C19 C23 N3 -10.3(4) . . . . ?
C20 C19 C23 C15 170.6(3) . . . . ?
C20 C21 C22 N3 -5.3(5) . . . . ?
C22 N3 C23 C15 -169.8(2) . . . . ?
C22 N3 C23 C19 11.1(4) . . . . ?
C23 N3 C22 C21 -3.4(4) . . . . ?
C23 C15 C16 C17 -3.6(4) . . . . ?
C23 C19 C20 C21 1.6(4) . . . . ?
C24 N4 C28 C27 13.4(3) . . . . ?
C24 N4 C28 C32 -168.1(2) . . . . ?
C24 C25 C26 C27 8.1(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C29 -179.4(3) . . . . ?
C26 C27 C28 N4 -10.8(4) . . . . ?
C26 C27 C28 C32 170.6(2) . . . . ?
C26 C27 C29 C30 -175.8(3) . . . . ?
C27 C28 C32 C31 8.3(4) . . . . ?
C27 C28 C32 C33 -163.1(2) . . . . ?
C27 C29 C30 C31 1.9(4) . . . . ?
C28 N4 C24 C25 -5.1(4) . . . . ?
C28 C27 C29 C30 4.9(4) . . . . ?
C28 C32 C33 N5 -36.0(4) . . . . ?
C28 C32 C33 C34 141.2(3) . . . . ?
C29 C27 C28 N4 168.5(2) . . . . ?
C29 C27 C28 C32 -10.0(4) . . . . ?
C29 C30 C31 C32 -3.6(4) . . . . ?
C30 C31 C32 C28 -1.5(4) . . . . ?
C30 C31 C32 C33 170.3(2) . . . . ?
C31 C32 C33 N5 152.7(2) . . . . ?
C31 C32 C33 C34 -30.2(3) . . . . ?
C32 C33 C34 C35 -179.1(2) . . . . ?
C33 N5 C39 C38 1.0(4) . . . . ?
C33 N5 C39 C40 176.7(2) . . . . ?
C33 C34 C35 O36 -176.0(2) . . . . ?
C33 C34 C35 C38 2.8(4) . . . . ?
C34 C35 C38 C39 -1.8(4) . . . . ?
C35 C38 C39 N5 -0.1(4) . . . . ?
C35 C38 C39 C40 -175.9(2) . . . . ?
C37 O36 C35 C34 -180.0(3) . . . . ?
C37 O36 C35 C38 1.4(5) . . . . ?
C38 C39 C40 C41 -33.2(4) . . . . ?
C38 C39 C40 C48 136.6(3) . . . . ?
C39 N5 C33 C32 177.0(2) . . . . ?
C39 N5 C33 C34 0.0(4) . . . . ?
C39 C40 C41 C42 165.6(3) . . . . ?
C39 C40 C48 N6 22.1(4) . . . . ?
C39 C40 C48 C44 -158.3(2) . . . . ?
C40 C41 C42 C43 -4.2(5) . . . . ?
C41 C40 C48 N6 -168.0(2) . . . . ?
C41 C40 C48 C44 11.6(4) . . . . ?
C41 C42 C43 C44 6.0(5) . . . . ?
C42 C43 C44 C45 -178.3(3) . . . . ?
C42 C43 C44 C48 0.9(5) . . . . ?
C43 C44 C45 C46 -178.9(3) . . . . ?
C43 C44 C48 N6 169.7(3) . . . . ?
C43 C44 C48 C40 -9.9(4) . . . . ?
C44 C45 C46 C47 6.1(4) . . . . ?
C45 C44 C48 N6 -11.0(4) . . . . ?
C45 C44 C48 C40 169.4(3) . . . . ?
C45 C46 C47 N6 -5.5(4) . . . . ?
C47 N6 C48 C40 -168.5(2) . . . . ?
C47 N6 C48 C44 11.9(4) . . . . ?
C48 N6 C47 C46 -3.7(4) . . . . ?
C48 C40 C41 C42 -4.7(4) . . . . ?
C48 C44 C45 C46 1.9(4) . . . . ?
O1 S1 C49 F1 59.3(3) . . . . ?
O1 S1 C49 F2 -59.5(3) . . . . ?
O1 S1 C49 F3 -179.9(3) . . . . ?
O2 S1 C49 F1 179.3(3) . . . . ?
O2 S1 C49 F2 60.5(3) . . . . ?
O2 S1 C49 F3 -59.9(3) . . . . ?
O3 S1 C49 F1 -61.3(3) . . . . ?
O3 S1 C49 F2 179.9(2) . . . . ?
O3 S1 C49 F3 59.5(3) . . . . ?
O4 S2 C51 F4 -64.7(3) . . . . ?
O4 S2 C51 F5 58.7(3) . . . . ?
O4 S2 C51 F6 178.3(3) . . . . ?
O5 S2 C51 F4 53.1(4) . . . . ?
O5 S2 C51 F5 176.6(3) . . . . ?
O5 S2 C51 F6 -63.9(3) . . . . ?
O6 S2 C51 F4 175.4(3) . . . . ?
O6 S2 C51 F5 -61.1(3) . . . . ?
O6 S2 C51 F6 58.4(3) . . . . ?
O7 S3 C50 F7 -52.7(3) . . . . ?
O7 S3 C50 F8 65.9(3) . . . . ?
O7 S3 C50 F9 -172.3(3) . . . . ?
O8 S3 C50 F7 67.2(3) . . . . ?
O8 S3 C50 F8 -174.3(3) . . . . ?
O8 S3 C50 F9 -52.5(3) . . . . ?
O9 S3 C50 F7 -174.4(3) . . . . ?
O9 S3 C50 F8 -55.9(3) . . . . ?
O9 S3 C50 F9 65.9(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343549
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9023 1.6941 0.7198 0.0000 0.1000 0.2000
-0.5482 0.4789 0.5751 0.0000 0.0000 0.1000
1.1306 1.7301 -1.8663 0.0000 0.3000 -0.1000
-1.1306 -1.7301 1.8663 0.0000 -0.3000 0.1000
0.9023 -1.6941 -0.7198 0.0000 -0.1000 -0.2000
-1.9116 0.4118 0.9448 -0.1000 -0.1000 0.2000
2.1785 0.6131 -0.1642 0.2000 0.2000 -0.1000
-2.1785 -0.6131 0.1642 -0.2000 -0.2000 0.1000
0.2328 -1.6630 1.4967 0.1000 -0.2000 0.0000
-0.4269 0.9267 -1.0663 -0.1000 0.1000 0.0000
