#------------------------------------------------------------------------------
#$Date: 2022-11-23 00:58:32 +0200 (Wed, 23 Nov 2022) $
#$Revision: 279473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131025.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_7131025
loop_
_publ_author_name
'Rajagopal, Shinaj K.'
'Dishi, Or'
'Bogoslavsky, Benny'
'Gidron, Ori'
_publ_section_title
;
 Transformation of π-conjugated macrocycles: from furanophanes to
 napthalenophanes.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05434e
_journal_year                    2022
_chemical_formula_moiety         'C48 H32, C1 H2 Cl2'
_chemical_formula_sum            'C49 H34 Cl2'
_chemical_formula_weight         693.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-07-19 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.593(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2153(5)
_cell_length_b                   8.2064(2)
_cell_length_c                   35.0479(7)
_cell_measurement_reflns_used    26846
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      30.8940
_cell_measurement_theta_min      2.3280
_cell_volume                     7146.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  62.00   0.50  150.00    --  -10.29  57.00  60.00  176
  2  ω    -19.00  55.00   0.50  150.00    --  -10.29  57.00 -90.00  148
  3  ω    -46.00  -4.00   0.50  150.00    --    9.19 -19.00 -90.00   84
  4  ω      5.00  43.00   0.50  150.00    --    9.19 -99.00-180.00   76
  5  ω      4.00  43.00   0.50  150.00    --    9.19 -99.00-120.00   78
  6  ω    -21.00  28.00   0.50  150.00    --    9.19 -99.00-150.00   98
  7  ω    -24.00   1.00   0.50  150.00    --  -10.29 -99.00-120.00   50
  8  ω    -66.00   4.00   0.50  150.00    --    9.19 -19.00   0.00  140
  9  ω    -24.00  23.00   0.50  150.00    --  -10.29 -99.00  60.00   94
 10  ω     -5.00  25.00   0.50  150.00    --  -10.29 -99.00 150.00   60
 11  ω    -83.00  -5.00   0.50  150.00    --  -10.29 -57.00 -60.00  156
 12  ω    -58.00 -33.00   0.50  150.00    --  -10.29 124.00  40.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016756000
_diffrn_orient_matrix_UB_12      0.0861042000
_diffrn_orient_matrix_UB_13      -0.0015990000
_diffrn_orient_matrix_UB_21      0.0232080000
_diffrn_orient_matrix_UB_22      0.0011439000
_diffrn_orient_matrix_UB_23      -0.0062626000
_diffrn_orient_matrix_UB_31      -0.0165458000
_diffrn_orient_matrix_UB_32      -0.0071225000
_diffrn_orient_matrix_UB_33      -0.0203502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            72650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.192
_diffrn_reflns_theta_min         2.339
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0679
_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)+(0.0636P)²+8.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8763
_reflns_number_total             11163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05434e2.cif
_cod_data_source_block           origi59l2
_cod_database_code               7131025
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C43 H44 Cl2'
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.946
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl2S(0.66667) Cl3S(0.33334) C1SA(0.66667) H1SA(0.66667)
 H1SB(0.66667) C1SB(0.33334) H1SC(0.33334) H1SD(0.33334)
3.a Secondary CH2 refined with riding coordinates:
 C1SA(H1SA,H1SB), C1SB(H1SC,H1SD)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.31187(6) 0.7196(2) 0.28233(5) 0.0296(3) Uani 1 1 d . . . . .
C2 C 0.32880(7) 0.5766(2) 0.30298(5) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.326019 0.564622 0.328632 0.040 Uiso 1 1 calc R U . . .
C3 C 0.35023(7) 0.4481(2) 0.28631(5) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.361388 0.353444 0.301211 0.039 Uiso 1 1 calc R U . . .
C4 C 0.35505(6) 0.4594(2) 0.24836(5) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.34052(6) 0.6087(2) 0.22675(5) 0.0274(3) Uani 1 1 d . . . . .
C6 C 0.31862(6) 0.7393(2) 0.24353(5) 0.0280(3) Uani 1 1 d . . . . .
C7 C 0.34805(7) 0.6323(2) 0.18868(5) 0.0350(4) Uani 1 1 d . . . . .
H7 H 0.362140 0.548102 0.177365 0.042 Uiso 1 1 calc R U . . .
C8 C 0.33495(9) 0.7765(3) 0.16848(6) 0.0434(4) Uani 1 1 d . . . . .
H8 H 0.340483 0.790113 0.143755 0.052 Uiso 1 1 calc R U . . .
C9 C 0.31315(9) 0.9041(3) 0.18496(6) 0.0444(5) Uani 1 1 d . . . . .
H9 H 0.304071 1.001724 0.170958 0.053 Uiso 1 1 calc R U . . .
C10 C 0.30516(7) 0.8864(2) 0.22130(5) 0.0360(4) Uani 1 1 d . . . . .
H10 H 0.290614 0.972299 0.231729 0.043 Uiso 1 1 calc R U . . .
C11 C 0.28257(7) 0.8445(2) 0.29741(5) 0.0373(4) Uani 1 1 d . . . . .
H11 H 0.255099 0.897574 0.277816 0.045 Uiso 1 1 calc R U . . .
C12 C 0.28997(7) 0.8918(3) 0.33520(5) 0.0393(4) Uani 1 1 d . . . . .
H12 H 0.263480 0.959093 0.339043 0.047 Uiso 1 1 calc R U . . .
C13 C 0.33533(7) 0.8504(2) 0.37197(5) 0.0329(4) Uani 1 1 d . . . . .
C14 C 0.38707(8) 0.8862(3) 0.37426(5) 0.0382(4) Uani 1 1 d . . . . .
H14 H 0.394110 0.925357 0.351545 0.046 Uiso 1 1 calc R U . . .
C15 C 0.43014(7) 0.8652(2) 0.41033(5) 0.0345(4) Uani 1 1 d . . . . .
H15 H 0.464819 0.892521 0.410935 0.041 Uiso 1 1 calc R U . . .
C16 C 0.42208(6) 0.8054(2) 0.44454(5) 0.0268(3) Uani 1 1 d . . . . .
C17 C 0.36846(6) 0.7592(2) 0.44270(5) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.32494(6) 0.7842(2) 0.40651(5) 0.0280(3) Uani 1 1 d . . . . .
C19 C 0.35749(7) 0.6861(2) 0.47593(5) 0.0319(3) Uani 1 1 d . . . . .
H19 H 0.385657 0.666717 0.499527 0.038 Uiso 1 1 calc R U . . .
C20 C 0.30602(7) 0.6435(2) 0.47388(6) 0.0390(4) Uani 1 1 d . . . . .
H20 H 0.299605 0.595847 0.495991 0.047 Uiso 1 1 calc R U . . .
C21 C 0.26305(7) 0.6718(2) 0.43843(6) 0.0396(4) Uani 1 1 d . . . . .
H21 H 0.228200 0.643928 0.437275 0.048 Uiso 1 1 calc R U . . .
C22 C 0.27216(7) 0.7397(2) 0.40575(6) 0.0346(4) Uani 1 1 d . . . . .
H22 H 0.243321 0.757402 0.382477 0.041 Uiso 1 1 calc R U . . .
C23 C 0.46613(6) 0.8041(2) 0.48318(5) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.456784 0.836541 0.505503 0.034 Uiso 1 1 calc R U . . .
C24 C 0.51774(6) 0.7628(2) 0.49054(5) 0.0292(3) Uani 1 1 d . . . . .
H24 H 0.541126 0.793166 0.515576 0.035 Uiso 1 1 calc R U . . .
C25 C 0.54228(6) 0.6753(2) 0.46413(5) 0.0256(3) Uani 1 1 d . . . . .
C26 C 0.51807(6) 0.5371(2) 0.44402(5) 0.0272(3) Uani 1 1 d . . . . .
H26 H 0.483674 0.509516 0.444039 0.033 Uiso 1 1 calc R U . . .
C27 C 0.54407(6) 0.4372(2) 0.42355(5) 0.0273(3) Uani 1 1 d . . . . .
H27 H 0.526523 0.344683 0.410404 0.033 Uiso 1 1 calc R U . . .
C28 C 0.59513(6) 0.47250(19) 0.42238(5) 0.0254(3) Uani 1 1 d . . . . .
C29 C 0.62055(6) 0.61956(19) 0.44106(4) 0.0242(3) Uani 1 1 d . . . . .
C30 C 0.59416(6) 0.72088(19) 0.46212(5) 0.0242(3) Uani 1 1 d . . . . .
C31 C 0.67181(6) 0.6686(2) 0.43944(5) 0.0293(3) Uani 1 1 d . . . . .
H31 H 0.689284 0.604452 0.425570 0.035 Uiso 1 1 calc R U . . .
C32 C 0.69592(7) 0.8081(2) 0.45786(6) 0.0362(4) Uani 1 1 d . . . . .
H32 H 0.729612 0.837349 0.456602 0.043 Uiso 1 1 calc R U . . .
C33 C 0.67013(7) 0.9074(2) 0.47867(6) 0.0376(4) Uani 1 1 d . . . . .
H33 H 0.686853 1.001778 0.491307 0.045 Uiso 1 1 calc R U . . .
C34 C 0.62031(7) 0.8653(2) 0.48041(5) 0.0311(3) Uani 1 1 d . . . . .
H34 H 0.603317 0.933137 0.493882 0.037 Uiso 1 1 calc R U . . .
C35 C 0.62542(6) 0.3548(2) 0.40635(5) 0.0306(3) Uani 1 1 d . . . . .
H35 H 0.662416 0.352893 0.419178 0.037 Uiso 1 1 calc R U . . .
C36 C 0.60693(7) 0.2504(2) 0.37590(6) 0.0333(4) Uani 1 1 d . . . . .
H36 H 0.631432 0.172883 0.373215 0.040 Uiso 1 1 calc R U . . .
C37 C 0.55260(6) 0.2417(2) 0.34581(5) 0.0272(3) Uani 1 1 d . . . . .
C38 C 0.52998(7) 0.3777(2) 0.32388(5) 0.0294(3) Uani 1 1 d . . . . .
H38 H 0.546871 0.478164 0.330632 0.035 Uiso 1 1 calc R U . . .
C39 C 0.48197(7) 0.3674(2) 0.29158(5) 0.0291(3) Uani 1 1 d . . . . .
H39 H 0.467455 0.461631 0.277550 0.035 Uiso 1 1 calc R U . . .
C40 C 0.45579(6) 0.22150(19) 0.28011(5) 0.0259(3) Uani 1 1 d . . . . .
C41 C 0.47709(6) 0.07851(19) 0.30303(5) 0.0245(3) Uani 1 1 d . . . . .
C42 C 0.52540(6) 0.08945(19) 0.33637(5) 0.0245(3) Uani 1 1 d . . . . .
C43 C 0.45086(7) -0.0745(2) 0.29426(5) 0.0303(3) Uani 1 1 d . . . . .
H43 H 0.419785 -0.084119 0.272232 0.036 Uiso 1 1 calc R U . . .
C44 C 0.47036(8) -0.2079(2) 0.31754(6) 0.0359(4) Uani 1 1 d . . . . .
H44 H 0.452407 -0.307010 0.311362 0.043 Uiso 1 1 calc R U . . .
C45 C 0.51745(8) -0.1964(2) 0.35080(6) 0.0362(4) Uani 1 1 d . . . . .
H45 H 0.530238 -0.287535 0.366748 0.043 Uiso 1 1 calc R U . . .
C46 C 0.54452(7) -0.0521(2) 0.35984(5) 0.0313(3) Uani 1 1 d . . . . .
H46 H 0.575949 -0.046429 0.381689 0.038 Uiso 1 1 calc R U . . .
C47 C 0.40957(7) 0.2099(2) 0.24291(5) 0.0314(3) Uani 1 1 d . . . . .
H47 H 0.408271 0.116833 0.227478 0.038 Uiso 1 1 calc R U . . .
C48 C 0.36931(7) 0.3156(2) 0.22849(5) 0.0328(4) Uani 1 1 d . . . . .
H48 H 0.347164 0.296018 0.202309 0.039 Uiso 1 1 calc R U . . .
Cl1S Cl 0.39669(3) 0.32631(10) 0.39201(2) 0.0712(2) Uani 1 1 d . . . . .
Cl2S Cl 0.28755(4) 0.27042(14) 0.39144(4) 0.0678(3) Uani 0.6667 1 d . . P A 1
Cl3S Cl 0.31034(13) 0.2002(3) 0.42014(8) 0.0817(7) Uani 0.3333 1 d . . P B 2
C1SA C 0.35577(14) 0.2631(5) 0.42026(10) 0.0528(8) Uani 0.6667 1 d . . P A 1
H1SA H 0.365264 0.152599 0.429696 0.063 Uiso 0.6667 1 calc R U P A 1
H1SB H 0.362005 0.333023 0.443612 0.063 Uiso 0.6667 1 calc R U P A 1
C1SB C 0.3276(4) 0.3136(14) 0.3857(4) 0.095(4) Uani 0.3333 1 d . . P B 2
H1SC H 0.313983 0.423196 0.386130 0.114 Uiso 0.3333 1 calc R U P B 2
H1SD H 0.309543 0.268637 0.359190 0.114 Uiso 0.3333 1 calc R U P B 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'
Cl Cl 0.1484 0.1585 '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
-11 0 -40 0.0581
11 0 40 0.0620
0 12 0 0.1275
0 -12 0 0.1294
-35 0 29 0.0112
35 0 -29 0.0187
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
C2 C1 C6 118.58(15) . . ?
C2 C1 C11 121.40(16) . . ?
C6 C1 C11 119.76(15) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.67(16) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.49(16) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.59(15) . . ?
C3 C4 C48 121.06(16) . . ?
C5 C4 C48 120.04(15) . . ?
C4 C5 C6 120.01(15) . . ?
C7 C5 C4 121.41(16) . . ?
C7 C5 C6 118.58(16) . . ?
C5 C6 C1 119.52(15) . . ?
C10 C6 C1 122.14(16) . . ?
C10 C6 C5 118.34(16) . . ?
C5 C7 H7 119.4 . . ?
C8 C7 C5 121.12(18) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.12(18) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.62(18) . . ?
C10 C9 H9 119.7 . . ?
C6 C10 H10 119.4 . . ?
C9 C10 C6 121.22(18) . . ?
C9 C10 H10 119.4 . . ?
C1 C11 H11 115.5 . . ?
C12 C11 C1 129.08(16) . . ?
C12 C11 H11 115.5 . . ?
C11 C12 H12 116.0 . . ?
C11 C12 C13 128.08(16) . . ?
C13 C12 H12 116.0 . . ?
C14 C13 C12 120.45(17) . . ?
C14 C13 C18 119.06(15) . . ?
C18 C13 C12 120.31(16) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.51(17) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.60(16) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.41(15) . . ?
C15 C16 C23 120.76(15) . . ?
C17 C16 C23 120.54(14) . . ?
C18 C17 C16 119.74(15) . . ?
C19 C17 C16 121.73(14) . . ?
C19 C17 C18 118.53(15) . . ?
C17 C18 C13 119.60(15) . . ?
C22 C18 C13 121.89(15) . . ?
C22 C18 C17 118.51(16) . . ?
C17 C19 H19 119.4 . . ?
C20 C19 C17 121.17(16) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.11(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.34(17) . . ?
C22 C21 H21 119.8 . . ?
C18 C22 H22 119.3 . . ?
C21 C22 C18 121.32(16) . . ?
C21 C22 H22 119.3 . . ?
C16 C23 H23 115.6 . . ?
C24 C23 C16 128.83(15) . . ?
C24 C23 H23 115.6 . . ?
C23 C24 H24 115.8 . . ?
C23 C24 C25 128.36(15) . . ?
C25 C24 H24 115.8 . . ?
C26 C25 C24 120.03(14) . . ?
C26 C25 C30 118.61(15) . . ?
C30 C25 C24 121.02(14) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.56(14) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.74(15) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 118.47(14) . . ?
C27 C28 C35 121.28(15) . . ?
C29 C28 C35 119.92(14) . . ?
C30 C29 C28 119.69(14) . . ?
C31 C29 C28 121.89(15) . . ?
C31 C29 C30 118.41(14) . . ?
C29 C30 C25 119.78(14) . . ?
C34 C30 C25 121.73(15) . . ?
C34 C30 C29 118.48(14) . . ?
C29 C31 H31 119.4 . . ?
C32 C31 C29 121.27(16) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.37(16) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.07(17) . . ?
C34 C33 H33 120.0 . . ?
C30 C34 H34 119.3 . . ?
C33 C34 C30 121.39(16) . . ?
C33 C34 H34 119.3 . . ?
C28 C35 H35 115.7 . . ?
C36 C35 C28 128.67(15) . . ?
C36 C35 H35 115.7 . . ?
C35 C36 H36 115.7 . . ?
C35 C36 C37 128.56(15) . . ?
C37 C36 H36 115.7 . . ?
C38 C37 C36 120.27(15) . . ?
C38 C37 C42 119.11(14) . . ?
C42 C37 C36 120.32(15) . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.20(15) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.64(15) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 118.75(14) . . ?
C39 C40 C47 120.55(15) . . ?
C41 C40 C47 120.49(14) . . ?
C42 C41 C40 119.60(14) . . ?
C43 C41 C40 121.95(14) . . ?
C43 C41 C42 118.43(14) . . ?
C37 C42 C41 119.57(14) . . ?
C46 C42 C37 121.68(15) . . ?
C46 C42 C41 118.73(14) . . ?
C41 C43 H43 119.4 . . ?
C44 C43 C41 121.20(16) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.33(16) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.35(16) . . ?
C46 C45 H45 119.8 . . ?
C42 C46 H46 119.5 . . ?
C45 C46 C42 120.93(16) . . ?
C45 C46 H46 119.5 . . ?
C40 C47 H47 115.8 . . ?
C48 C47 C40 128.39(16) . . ?
C48 C47 H47 115.8 . . ?
C4 C48 H48 115.5 . . ?
C47 C48 C4 128.96(15) . . ?
C47 C48 H48 115.5 . . ?
Cl1S C1SA H1SA 109.4 . . ?
Cl1S C1SA H1SB 109.4 . . ?
Cl2S C1SA Cl1S 111.09(19) . . ?
Cl2S C1SA H1SA 109.4 . . ?
Cl2S C1SA H1SB 109.4 . . ?
H1SA C1SA H1SB 108.0 . . ?
Cl1S C1SB H1SC 108.2 . . ?
Cl1S C1SB H1SD 108.2 . . ?
Cl3S C1SB Cl1S 116.2(6) . . ?
Cl3S C1SB H1SC 108.2 . . ?
Cl3S C1SB H1SD 108.2 . . ?
H1SC C1SB H1SD 107.4 . . ?
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
C1 C2 1.376(3) . ?
C1 C6 1.435(2) . ?
C1 C11 1.476(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(2) . ?
C4 C5 1.427(2) . ?
C4 C48 1.478(2) . ?
C5 C6 1.428(2) . ?
C5 C7 1.423(2) . ?
C6 C10 1.419(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.334(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.487(2) . ?
C13 C14 1.365(3) . ?
C13 C18 1.430(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(2) . ?
C16 C17 1.437(2) . ?
C16 C23 1.473(2) . ?
C17 C18 1.425(2) . ?
C17 C19 1.419(2) . ?
C18 C22 1.423(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.338(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.472(2) . ?
C25 C26 1.379(2) . ?
C25 C30 1.434(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.401(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(2) . ?
C28 C29 1.432(2) . ?
C28 C35 1.471(2) . ?
C29 C30 1.429(2) . ?
C29 C31 1.421(2) . ?
C30 C34 1.416(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.403(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.333(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.479(2) . ?
C37 C38 1.377(2) . ?
C37 C42 1.425(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(2) . ?
C40 C41 1.431(2) . ?
C40 C47 1.473(2) . ?
C41 C42 1.426(2) . ?
C41 C43 1.418(2) . ?
C42 C46 1.419(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.405(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.335(2) . ?
C48 H48 0.9300 . ?
Cl1S C1SA 1.754(4) . ?
Cl1S C1SB 1.756(11) . ?
Cl2S C1SA 1.752(3) . ?
Cl3S C1SB 1.697(10) . ?
C1SA H1SA 0.9700 . ?
C1SA H1SB 0.9700 . ?
C1SB H1SC 0.9700 . ?
C1SB H1SD 0.9700 . ?
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
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C10 C9 178.32(18) . . . . ?
C1 C11 C12 C13 10.6(4) . . . . ?
C2 C1 C6 C5 2.5(2) . . . . ?
C2 C1 C6 C10 -176.24(16) . . . . ?
C2 C1 C11 C12 37.9(3) . . . . ?
C2 C3 C4 C5 3.4(2) . . . . ?
C2 C3 C4 C48 -170.12(16) . . . . ?
C3 C4 C5 C6 -3.5(2) . . . . ?
C3 C4 C5 C7 175.57(16) . . . . ?
C3 C4 C48 C47 -49.9(3) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C4 C5 C6 C10 179.40(15) . . . . ?
C4 C5 C7 C8 -178.83(17) . . . . ?
C5 C4 C48 C47 136.6(2) . . . . ?
C5 C6 C10 C9 -0.5(3) . . . . ?
C5 C7 C8 C9 -0.6(3) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C1 C11 C12 -148.1(2) . . . . ?
C6 C5 C7 C8 0.3(3) . . . . ?
C7 C5 C6 C1 -178.53(15) . . . . ?
C7 C5 C6 C10 0.3(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C6 0.1(3) . . . . ?
C11 C1 C2 C3 171.34(17) . . . . ?
C11 C1 C6 C5 -171.67(15) . . . . ?
C11 C1 C6 C10 9.6(2) . . . . ?
C11 C12 C13 C14 57.6(3) . . . . ?
C11 C12 C13 C18 -127.3(2) . . . . ?
C12 C13 C14 C15 172.75(18) . . . . ?
C12 C13 C18 C17 -174.28(16) . . . . ?
C12 C13 C18 C22 6.7(3) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C13 C18 C22 C21 177.77(17) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
C14 C13 C18 C22 -178.08(17) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C14 C15 C16 C23 -172.02(17) . . . . ?
C15 C16 C17 C18 -3.3(2) . . . . ?
C15 C16 C17 C19 175.62(17) . . . . ?
C15 C16 C23 C24 -43.0(3) . . . . ?
C16 C17 C18 C13 1.9(2) . . . . ?
C16 C17 C18 C22 -179.04(15) . . . . ?
C16 C17 C19 C20 179.59(17) . . . . ?
C16 C23 C24 C25 -14.1(3) . . . . ?
C17 C16 C23 C24 143.26(19) . . . . ?
C17 C18 C22 C21 -1.2(3) . . . . ?
C17 C19 C20 C21 0.1(3) . . . . ?
C18 C13 C14 C15 -2.4(3) . . . . ?
C18 C17 C19 C20 -1.5(3) . . . . ?
C19 C17 C18 C13 -176.99(15) . . . . ?
C19 C17 C18 C22 2.0(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C18 -0.2(3) . . . . ?
C23 C16 C17 C18 170.59(15) . . . . ?
C23 C16 C17 C19 -10.5(2) . . . . ?
C23 C24 C25 C26 -45.9(3) . . . . ?
C23 C24 C25 C30 140.88(18) . . . . ?
C24 C25 C26 C27 -170.26(15) . . . . ?
C24 C25 C30 C29 170.62(14) . . . . ?
C24 C25 C30 C34 -9.7(2) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C25 C30 C34 C33 179.40(17) . . . . ?
C26 C25 C30 C29 -2.7(2) . . . . ?
C26 C25 C30 C34 176.95(15) . . . . ?
C26 C27 C28 C29 -3.0(2) . . . . ?
C26 C27 C28 C35 170.38(15) . . . . ?
C27 C28 C29 C30 3.4(2) . . . . ?
C27 C28 C29 C31 -176.83(15) . . . . ?
C27 C28 C35 C36 35.5(3) . . . . ?
C28 C29 C30 C25 -0.5(2) . . . . ?
C28 C29 C30 C34 179.81(14) . . . . ?
C28 C29 C31 C32 -179.10(16) . . . . ?
C28 C35 C36 C37 10.7(3) . . . . ?
C29 C28 C35 C36 -151.19(19) . . . . ?
C29 C30 C34 C33 -0.9(2) . . . . ?
C29 C31 C32 C33 -0.5(3) . . . . ?
C30 C25 C26 C27 3.1(2) . . . . ?
C30 C29 C31 C32 0.7(2) . . . . ?
C31 C29 C30 C25 179.67(14) . . . . ?
C31 C29 C30 C34 0.0(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C30 1.2(3) . . . . ?
C35 C28 C29 C30 -170.17(14) . . . . ?
C35 C28 C29 C31 9.6(2) . . . . ?
C35 C36 C37 C38 53.1(3) . . . . ?
C35 C36 C37 C42 -133.2(2) . . . . ?
C36 C37 C38 C39 171.29(16) . . . . ?
C36 C37 C42 C41 -170.16(15) . . . . ?
C36 C37 C42 C46 11.1(2) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C37 C42 C46 C45 178.83(16) . . . . ?
C38 C37 C42 C41 3.7(2) . . . . ?
C38 C37 C42 C46 -175.04(15) . . . . ?
C38 C39 C40 C41 2.9(2) . . . . ?
C38 C39 C40 C47 -171.79(16) . . . . ?
C39 C40 C41 C42 -1.6(2) . . . . ?
C39 C40 C41 C43 176.80(15) . . . . ?
C39 C40 C47 C48 -40.9(3) . . . . ?
C40 C41 C42 C37 -1.6(2) . . . . ?
C40 C41 C42 C46 177.15(14) . . . . ?
C40 C41 C43 C44 -176.94(16) . . . . ?
C40 C47 C48 C4 -10.5(3) . . . . ?
C41 C40 C47 C48 144.55(19) . . . . ?
C41 C42 C46 C45 0.1(2) . . . . ?
C41 C43 C44 C45 -0.4(3) . . . . ?
C42 C37 C38 C39 -2.5(2) . . . . ?
C42 C41 C43 C44 1.5(2) . . . . ?
C43 C41 C42 C37 179.92(14) . . . . ?
C43 C41 C42 C46 -1.3(2) . . . . ?
C43 C44 C45 C46 -0.9(3) . . . . ?
C44 C45 C46 C42 1.0(3) . . . . ?
C47 C40 C41 C42 173.02(14) . . . . ?
C47 C40 C41 C43 -8.6(2) . . . . ?
C48 C4 C5 C6 170.08(15) . . . . ?
C48 C4 C5 C7 -10.8(2) . . . . ?
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
-10.8264 -0.1058 -40.1681 0.0733 0.0002 0.9973
10.8294 -0.1978 40.1606 -0.0994 -0.0004 -0.9950
-0.1594 11.5732 0.1182 0.9966 0.0088 -0.0822
0.1708 -11.5732 -0.0756 -0.9967 -0.0088 0.0811
-35.2304 -0.0430 29.1005 0.0088 -0.9999 -0.0090
35.2304 0.0430 -29.1005 -0.0088 0.9999 0.0090
