data_3
_audit_creation_date               2022-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2014/6
_publ_contact_author_address      
;
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
;
_publ_contact_author_email        'kari.t.rissanen@jyu.fi'
_publ_contact_author_name         'K. T. Rissanen'
_publ_contact_author_phone        '+358 50562372199'
_publ_section_title 

; Crystal structure of C₂₇H₄₅Br (MA-Compound2_2)
;

loop_ 
 _publ_author_name 
 _publ_author_address 

 'M. Aly' # Author 1 
;
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
 'K. Rissanen' # Author 2 
; 
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
'J. S. Ward' # Author 3 
; 
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
 
_publ_section_abstract 

; 
The crystal structure of C₂₇H₄₅Br (MA-Compound2_2) is reported.
;

_publ_section_comment 
; 
The asymmetric cell contained two molecules of C₂₇H₄₅Br. Several 
restraints (RIGU) and constraints (EADP) were required to adequately 
model one of the molecules. The absolute configuration of the structure 
was determined by refinement of the Flack parameter which gave the 
unambiguous value of -0.013(15).
;

_publ_section_exptl_prep 
# Brief details or a reference. Include solvent if known 
; 
The title compound was recrystallised by MA from Et₂O/acetone. 
The sample ID is MA-Compound2_2.
; 

_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;

# start Validation Reply Form
_vrf_PLAT110_3
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The unit cell is 
extremely close to higher 
(orthorhombic) symmetry. which 
was thoroughly explored. However, 
close examination of the metrics 
confirm that the assignment as 
monoclinic to be correct.
;
_vrf_PLAT341_3
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01683 Ang.  
RESPONSE: The crystals supplied were 
all heavily twinned, with data being 
collected on the best of those tested. 
The twinning could not be accounted for 
by a suitable twin law, and was therefore 
left untreated in the final model, which 
had a detrimental effect on the bond 
precision of the light atoms. However, 
the identity of the structure was 
clearly established without issue.
;
# end Validation Reply Form

_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H45 Br'
_chemical_formula_sum              'C27 H45 Br'
_chemical_formula_weight           449.54
_chemical_absolute_configuration   'ad'
_chemical_melting_point            ?
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'
 'Br' 'Br' -0.2901 2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     11.4127(12)
_cell_length_b                     7.5896(9)
_cell_length_c                     28.603(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.077(13)
_cell_angle_gamma                  90
_cell_volume                       2477.5(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5186
_cell_measurement_temperature      120.01(10)
_cell_measurement_theta_max        25.8200
_cell_measurement_theta_min        2.7710
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.669
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.544
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (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_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.205
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               968
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -2 2 -40 0.0281
 -10 -7 15 0.0939
 13 3 -21 0.0934
 4 1 39 0.0295
 -4 -1 -39 0.0414
 8 -8 19 0.1093
 -2 0 40 0.0399
 0 -6 33 0.0446
 -8 9 9 0.1058
 3 -10 -12 0.0984
 13 6 10 0.0749
 7 9 12 0.0761
 -6 -9 -13 0.0791
 15 -4 2 0.1442
 -16 2 -5 0.0831
 2 -2 40 0.0281
 6 2 36 0.0368
 8 9 -10 0.0761

_exptl_crystal_size_max            0.251
_exptl_crystal_size_mid            0.168
_exptl_crystal_size_min            0.056
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
 -1.5549 1.5288 -39.5837 -0.3317 -0.9372 -0.1080
 -9.9022 -7.0152 15.2594 0.8836 0.1758 -0.3865
 12.9452 3.0120 -21.1535 -0.9887 -0.1601 -0.0419
 4.0220 1.1265 38.8052 0.1138 0.9457 0.3037
 -3.7155 -1.4136 -38.8906 -0.1229 -0.9348 -0.3333
 8.3718 -7.6230 18.6046 -0.0596 0.7563 -0.6514
 -2.3736 0.2990 39.8637 0.4949 0.8078 0.3201
 -0.2695 -5.9897 33.0179 0.4979 0.8127 -0.3026
 -7.5026 9.1924 9.4003 0.2303 -0.1410 0.9628
 2.7229 -10.1408 -11.5790 0.0361 -0.0222 -0.9991
 13.1695 5.6050 9.5942 -0.7868 0.4820 0.3855
 6.8959 9.1148 12.4412 -0.5207 0.3190 0.7919
 -6.1026 -9.3539 -12.5555 0.4835 -0.2962 -0.8237
 14.9057 -4.0429 2.1352 -0.6726 0.5159 -0.5306
 -15.5813 2.4424 -4.5390 0.7329 -0.5622 0.3832
 1.5549 -1.5288 39.5837 0.3317 0.9372 0.1080
 6.4373 2.1874 36.0719 -0.0737 0.9347 0.3476
 7.8824 9.0196 -10.3136 -0.7854 -0.1533 0.6205

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1091
_diffrn_reflns_av_unetI/netI       0.1340
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.901
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         37
_diffrn_reflns_limit_l_min         -37
_diffrn_reflns_number              31872
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.865
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.160
_diffrn_reflns_theta_min           2.136
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0107
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.901
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -2.00  88.00   1.00   30.00    --   19.07  57.00   0.00   90
  2  ω    -50.00  40.00   1.00   30.00    --   19.07 -57.00  90.00   90
  3  ω    -11.00  42.00   1.00   30.00    --   19.07  77.00 -60.00   53
  4  ω    -11.00  42.00   1.00   30.00    --   19.07  77.00  90.00   53
  5  ω    -15.00  61.00   1.00   30.00    --   19.07 -99.00-180.00   76
  6  ω    -50.00  40.00   1.00   30.00    --   19.07 -57.00-150.00   90
  7  ω    -11.00  42.00   1.00   30.00    --   19.07  77.00-180.00   53
  8  ω     -2.00  56.00   1.00   30.00    --   19.07  57.00-120.00   58
  9  ω    -50.00  40.00   1.00   30.00    --   19.07 -57.00 -30.00   90
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0543004000
_diffrn_orient_matrix_UB_12        -0.0288732000
_diffrn_orient_matrix_UB_13        0.0093980000
_diffrn_orient_matrix_UB_21        0.0272206000
_diffrn_orient_matrix_UB_22        -0.0156242000
_diffrn_orient_matrix_UB_23        0.0220032000
_diffrn_orient_matrix_UB_31        -0.0127979000
_diffrn_orient_matrix_UB_32        0.0875377000
_diffrn_orient_matrix_UB_33        0.0066113000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.790
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.822
_reflns_number_gt                  5812
_reflns_number_total               11562
_reflns_odcompleteness_completeness  99.91
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      ?
_refine_diff_density_max           1.514
_refine_diff_density_min           -1.683
_refine_diff_density_rms           0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 1576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.013(15)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       467
_refine_ls_number_reflns           11562
_refine_ls_number_restraints       130
_refine_ls_R_factor_all            0.1677
_refine_ls_R_factor_gt             0.0982
_refine_ls_restrained_S_all        1.050
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1174P)²+2.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2508
_refine_ls_wR_factor_ref           0.3085
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C3)
Uanis(C52) = Uanis(C51) = Uanis(C60)
Uanis(C54) = Uanis(C55)
Uanis(C56) = Uanis(C57) = Uanis(C58)
Uanis(C62) = Uanis(C61) = Uanis(C59)
3. Rigid body (RIGU) restrains
 C20, C22, C23, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C14(H14), C17(H17), C20(H20), C25(H25), C53(H53),
 C58(H58), C59(H59), C64(H64), C67(H67), C70(H70), C75(H75)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,
 H12B), C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C57(H57A,H57B),
  C61(H61A,H61B), C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B), C72(H72A,
 H72B), C73(H73A,H73B), C74(H74A,H74B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C56(H56)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.0755(12) 0.453(2) 0.3852(4) 0.052(4) Uani 1 1 d . . . . .
 H1A H 0.1087 0.5680 0.3790 0.063 Uiso 1 1 calc R . . . .
 H1B H 0.0316 0.4171 0.3578 0.063 Uiso 1 1 calc R . . . .
 C2 C -0.0089(12) 0.467(2) 0.4270(4) 0.053(4) Uani 1 1 d . . . . .
 H2A H -0.0704 0.5520 0.4206 0.063 Uiso 1 1 calc R . . . .
 H2B H 0.0326 0.5025 0.4550 0.063 Uiso 1 1 calc R . . . .
 C3 C -0.0634(14) 0.269(3) 0.4329(6) 0.082(4) Uani 1 1 d . . . . .
 H3 H -0.1003 0.2310 0.4037 0.098 Uiso 1 1 calc R . . . .
 C4 C 0.0314(14) 0.148(3) 0.4461(6) 0.082(4) Uani 1 1 d . . . . .
 H4A H -0.0001 0.0309 0.4507 0.098 Uiso 1 1 calc R . . . .
 H4B H 0.0665 0.1867 0.4753 0.098 Uiso 1 1 calc R . . . .
 C5 C 0.1249(13) 0.144(2) 0.4077(5) 0.054(4) Uani 1 1 d . . . . .
 C6 C 0.1604(14) -0.009(2) 0.3889(5) 0.060(4) Uani 1 1 d . . . . .
 H6 H 0.1228 -0.1106 0.3991 0.073 Uiso 1 1 calc R . . . .
 C7 C 0.2535(12) -0.0314(18) 0.3536(4) 0.047(3) Uani 1 1 d . . . . .
 H7A H 0.2184 -0.0691 0.3244 0.057 Uiso 1 1 calc R . . . .
 H7B H 0.3068 -0.1231 0.3639 0.057 Uiso 1 1 calc R . . . .
 C8 C 0.3221(11) 0.1374(17) 0.3455(4) 0.036(3) Uani 1 1 d . . . . .
 H8 H 0.3810 0.1494 0.3702 0.043 Uiso 1 1 calc R . . . .
 C9 C 0.2447(10) 0.2982(14) 0.3459(4) 0.032(3) Uani 1 1 d . . . . .
 H9 H 0.1846 0.2767 0.3221 0.038 Uiso 1 1 calc R . . . .
 C10 C 0.1759(12) 0.3206(17) 0.3934(4) 0.039(3) Uani 1 1 d . . . . .
 C11 C 0.3056(11) 0.4664(18) 0.3312(4) 0.042(3) Uani 1 1 d . . . . .
 H11A H 0.3585 0.5032 0.3559 0.050 Uiso 1 1 calc R . . . .
 H11B H 0.2474 0.5583 0.3271 0.050 Uiso 1 1 calc R . . . .
 C12 C 0.3775(12) 0.4457(19) 0.2841(4) 0.045(3) Uani 1 1 d . . . . .
 H12A H 0.3233 0.4320 0.2582 0.054 Uiso 1 1 calc R . . . .
 H12B H 0.4228 0.5519 0.2787 0.054 Uiso 1 1 calc R . . . .
 C13 C 0.4589(10) 0.2897(15) 0.2854(4) 0.032(3) Uani 1 1 d . . . . .
 C14 C 0.3858(10) 0.1263(17) 0.2976(4) 0.033(3) Uani 1 1 d . . . . .
 H14 H 0.3237 0.1209 0.2740 0.039 Uiso 1 1 calc R . . . .
 C15 C 0.4638(11) -0.0290(15) 0.2881(4) 0.042(3) Uani 1 1 d . . . . .
 H15A H 0.4179 -0.1326 0.2804 0.050 Uiso 1 1 calc R . . . .
 H15B H 0.5128 -0.0550 0.3149 0.050 Uiso 1 1 calc R . . . .
 C16 C 0.5394(10) 0.0293(14) 0.2457(4) 0.032(2) Uani 1 1 d . . . . .
 H16A H 0.5199 -0.0400 0.2183 0.038 Uiso 1 1 calc R . . . .
 H16B H 0.6220 0.0136 0.2526 0.038 Uiso 1 1 calc R . . . .
 C17 C 0.5115(9) 0.2286(13) 0.2370(4) 0.029(2) Uani 1 1 d . . . . .
 H17 H 0.4476 0.2332 0.2142 0.035 Uiso 1 1 calc R . . . .
 C18 C 0.2606(12) 0.389(2) 0.4330(4) 0.056(4) Uani 1 1 d . . . . .
 H18A H 0.3380 0.3432 0.4278 0.084 Uiso 1 1 calc GR . . . .
 H18B H 0.2326 0.3496 0.4628 0.084 Uiso 1 1 calc GR . . . .
 H18C H 0.2629 0.5153 0.4324 0.084 Uiso 1 1 calc GR . . . .
 C19 C 0.5610(10) 0.3207(16) 0.3211(4) 0.038(3) Uani 1 1 d . . . . .
 H19A H 0.5294 0.3305 0.3521 0.057 Uiso 1 1 calc GR . . . .
 H19B H 0.6017 0.4274 0.3132 0.057 Uiso 1 1 calc GR . . . .
 H19C H 0.6145 0.2232 0.3199 0.057 Uiso 1 1 calc GR . . . .
 C20 C 0.6154(11) 0.3284(13) 0.2158(4) 0.032(3) Uani 1 1 d . U . . .
 H20 H 0.6830 0.3145 0.2366 0.039 Uiso 1 1 calc R . . . .
 C21 C 0.5927(9) 0.5245(14) 0.2092(4) 0.036(3) Uani 1 1 d . . . . .
 H21A H 0.6576 0.5768 0.1929 0.055 Uiso 1 1 calc GR . . . .
 H21B H 0.5839 0.5796 0.2391 0.055 Uiso 1 1 calc GR . . . .
 H21C H 0.5224 0.5407 0.1912 0.055 Uiso 1 1 calc GR . . . .
 C22 C 0.6463(8) 0.2435(14) 0.1672(4) 0.027(2) Uani 1 1 d . U . . .
 H22A H 0.6431 0.1163 0.1702 0.033 Uiso 1 1 calc R . . . .
 H22B H 0.5875 0.2783 0.1446 0.033 Uiso 1 1 calc R . . . .
 C23 C 0.7651(9) 0.2946(14) 0.1490(4) 0.032(3) Uani 1 1 d . U . . .
 H23A H 0.8240 0.2630 0.1720 0.039 Uiso 1 1 calc R . . . .
 H23B H 0.7678 0.4214 0.1449 0.039 Uiso 1 1 calc R . . . .
 C24 C 0.7949(8) 0.2049(13) 0.1023(4) 0.028(2) Uani 1 1 d . U . . .
 H24A H 0.7839 0.0788 0.1058 0.034 Uiso 1 1 calc R . . . .
 H24B H 0.7398 0.2455 0.0788 0.034 Uiso 1 1 calc R . . . .
 C25 C 0.9197(9) 0.2382(13) 0.0844(4) 0.028(2) Uani 1 1 d . . . . .
 H25 H 0.9747 0.2133 0.1099 0.034 Uiso 1 1 calc R . . . .
 C26 C 0.9481(11) 0.1201(17) 0.0445(5) 0.044(3) Uani 1 1 d . . . . .
 H26A H 0.9319 0.0002 0.0531 0.067 Uiso 1 1 calc GR . . . .
 H26B H 1.0296 0.1318 0.0368 0.067 Uiso 1 1 calc GR . . . .
 H26C H 0.9012 0.1520 0.0180 0.067 Uiso 1 1 calc GR . . . .
 C27 C 0.9345(12) 0.4366(15) 0.0697(5) 0.045(3) Uani 1 1 d . . . . .
 H27A H 0.9013 0.4541 0.0392 0.068 Uiso 1 1 calc GR . . . .
 H27B H 1.0163 0.4662 0.0691 0.068 Uiso 1 1 calc GR . . . .
 H27C H 0.8949 0.5107 0.0918 0.068 Uiso 1 1 calc GR . . . .
 Br28 Br -0.18098(15) 0.2843(3) 0.48321(6) 0.0785(9) Uani 1 1 d . . . . .
 C51 C 0.4232(9) 0.9413(12) 0.1135(4) 0.0269(12) Uani 1 1 d . U . . .
 H51A H 0.3919 1.0591 0.1176 0.032 Uiso 1 1 calc R . . . .
 H51B H 0.4646 0.9099 0.1420 0.032 Uiso 1 1 calc R . . . .
 C52 C 0.5107(9) 0.9434(12) 0.0728(4) 0.0269(12) Uani 1 1 d . U . . .
 H52A H 0.4712 0.9816 0.0445 0.032 Uiso 1 1 calc R . . . .
 H52B H 0.5731 1.0265 0.0795 0.032 Uiso 1 1 calc R . . . .
 C53 C 0.5602(8) 0.7685(16) 0.0657(4) 0.0256(17) Uani 1 1 d . U . . .
 H53 H 0.5987 0.7343 0.0950 0.031 Uiso 1 1 calc R . . . .
 C54 C 0.4660(9) 0.6314(12) 0.0557(4) 0.0263(13) Uani 1 1 d . U . . .
 H54A H 0.4312 0.6550 0.0254 0.032 Uiso 1 1 calc R . . . .
 H54B H 0.5016 0.5155 0.0545 0.032 Uiso 1 1 calc R . . . .
 C55 C 0.3715(9) 0.6324(12) 0.0924(4) 0.0263(13) Uani 1 1 d . U . . .
 C56 C 0.3357(9) 0.4786(11) 0.1102(4) 0.0295(12) Uani 1 1 d . U . . .
 H56 H 0.3713 0.3764 0.0992 0.035 Uiso 1 1 calc R . . . .
 C57 C 0.2428(9) 0.4592(11) 0.1466(4) 0.0295(12) Uani 1 1 d . U . . .
 H57A H 0.2794 0.4227 0.1757 0.035 Uiso 1 1 calc R . . . .
 H57B H 0.1897 0.3661 0.1371 0.035 Uiso 1 1 calc R . . . .
 C58 C 0.1705(9) 0.6281(12) 0.1559(4) 0.0295(12) Uani 1 1 d . U . . .
 H58 H 0.1109 0.6417 0.1315 0.035 Uiso 1 1 calc R . . . .
 C59 C 0.2566(9) 0.7871(11) 0.1543(4) 0.0298(12) Uani 1 1 d . U . . .
 H59 H 0.3175 0.7655 0.1777 0.036 Uiso 1 1 calc R . . . .
 C60 C 0.3190(10) 0.8098(10) 0.1063(4) 0.0269(12) Uani 1 1 d . U . . .
 C61 C 0.1894(10) 0.9572(12) 0.1693(4) 0.0298(12) Uani 1 1 d . U . . .
 H61A H 0.2452 1.0531 0.1720 0.036 Uiso 1 1 calc R . . . .
 H61B H 0.1342 0.9882 0.1449 0.036 Uiso 1 1 calc R . . . .
 C62 C 0.1237(10) 0.9411(12) 0.2148(4) 0.0298(12) Uani 1 1 d . U . . .
 H62A H 0.0817 1.0499 0.2208 0.036 Uiso 1 1 calc R . . . .
 H62B H 0.1792 0.9237 0.2401 0.036 Uiso 1 1 calc R . . . .
 C63 C 0.0355(9) 0.7857(11) 0.2142(4) 0.0268(19) Uani 1 1 d . U . . .
 C64 C 0.1129(9) 0.6223(12) 0.2024(4) 0.0284(18) Uani 1 1 d . U . . .
 H64 H 0.1755 0.6180 0.2258 0.034 Uiso 1 1 calc R . . . .
 C65 C 0.0315(10) 0.4644(13) 0.2120(4) 0.036(3) Uani 1 1 d . . . . .
 H65A H 0.0761 0.3602 0.2204 0.043 Uiso 1 1 calc R . . . .
 H65B H -0.0172 0.4383 0.1851 0.043 Uiso 1 1 calc R . . . .
 C66 C -0.0443(11) 0.5313(15) 0.2544(4) 0.042(3) Uani 1 1 d . . . . .
 H66A H -0.1270 0.5175 0.2476 0.050 Uiso 1 1 calc R . . . .
 H66B H -0.0260 0.4640 0.2823 0.050 Uiso 1 1 calc R . . . .
 C67 C -0.0146(9) 0.7283(12) 0.2621(4) 0.028(2) Uani 1 1 d . . . . .
 H67 H 0.0504 0.7325 0.2845 0.033 Uiso 1 1 calc R . . . .
 C68 C 0.2394(10) 0.8720(14) 0.0673(4) 0.039(3) Uani 1 1 d . . . . .
 H68A H 0.2814 0.8695 0.0382 0.059 Uiso 1 1 calc GR . . . .
 H68B H 0.2140 0.9902 0.0736 0.059 Uiso 1 1 calc GR . . . .
 H68C H 0.1725 0.7958 0.0653 0.059 Uiso 1 1 calc GR . . . .
 C69 C -0.0623(10) 0.8172(14) 0.1793(4) 0.033(3) Uani 1 1 d . . . . .
 H69A H -0.0296 0.8312 0.1486 0.050 Uiso 1 1 calc GR . . . .
 H69B H -0.1044 0.9219 0.1878 0.050 Uiso 1 1 calc GR . . . .
 H69C H -0.1148 0.7183 0.1795 0.050 Uiso 1 1 calc GR . . . .
 C70 C -0.1162(10) 0.8318(14) 0.2839(4) 0.033(3) Uani 1 1 d . . . . .
 H70 H -0.1847 0.8173 0.2636 0.039 Uiso 1 1 calc R . . . .
 C71 C -0.0920(12) 1.0305(15) 0.2886(4) 0.043(3) Uani 1 1 d . . . . .
 H71A H -0.1559 1.0857 0.3047 0.064 Uiso 1 1 calc GR . . . .
 H71B H -0.0842 1.0815 0.2580 0.064 Uiso 1 1 calc GR . . . .
 H71C H -0.0209 1.0482 0.3059 0.064 Uiso 1 1 calc GR . . . .
 C72 C -0.1469(9) 0.753(2) 0.3321(4) 0.039(3) Uani 1 1 d . . . . .
 H72A H -0.0885 0.7922 0.3545 0.047 Uiso 1 1 calc R . . . .
 H72B H -0.1417 0.6260 0.3301 0.047 Uiso 1 1 calc R . . . .
 C73 C -0.2699(12) 0.8024(17) 0.3511(5) 0.046(4) Uani 1 1 d . . . . .
 H73A H -0.2746 0.9294 0.3546 0.055 Uiso 1 1 calc R . . . .
 H73B H -0.3287 0.7670 0.3285 0.055 Uiso 1 1 calc R . . . .
 C74 C -0.2971(10) 0.718(2) 0.3973(4) 0.054(4) Uani 1 1 d . . . . .
 H74A H -0.2418 0.7611 0.4204 0.065 Uiso 1 1 calc R . . . .
 H74B H -0.2849 0.5916 0.3944 0.065 Uiso 1 1 calc R . . . .
 C75 C -0.4215(9) 0.749(2) 0.4155(4) 0.044(3) Uani 1 1 d . . . . .
 H75 H -0.4773 0.7237 0.3903 0.052 Uiso 1 1 calc R . . . .
 C76 C -0.4456(13) 0.626(2) 0.4562(5) 0.066(4) Uani 1 1 d . . . . .
 H76A H -0.4451 0.5065 0.4453 0.099 Uiso 1 1 calc GR . . . .
 H76B H -0.5208 0.6530 0.4693 0.099 Uiso 1 1 calc GR . . . .
 H76C H -0.3861 0.6411 0.4796 0.099 Uiso 1 1 calc GR . . . .
 C77 C -0.4356(13) 0.945(3) 0.4302(5) 0.067(5) Uani 1 1 d . . . . .
 H77A H -0.3782 0.9731 0.4535 0.100 Uiso 1 1 calc GR . . . .
 H77B H -0.5127 0.9625 0.4428 0.100 Uiso 1 1 calc GR . . . .
 H77C H -0.4249 1.0192 0.4035 0.100 Uiso 1 1 calc GR . . . .
 Br78 Br 0.68005(9) 0.76556(18) 0.01672(5) 0.0446(4) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.539(16) . ?
 C1 C10 1.540(18) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.63(3) . ?
 C3 H3 0.9800 . ?
 C3 C4 1.47(2) . ?
 C3 Br28 1.971(14) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.532(18) . ?
 C5 C6 1.34(2) . ?
 C5 C10 1.52(2) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.476(17) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.520(17) . ?
 C8 H8 0.9800 . ?
 C8 C9 1.507(16) . ?
 C8 C14 1.553(15) . ?
 C9 H9 0.9800 . ?
 C9 C10 1.578(15) . ?
 C9 C11 1.514(16) . ?
 C10 C18 1.575(17) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.586(16) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 C12 C13 1.506(16) . ?
 C13 C14 1.535(16) . ?
 C13 C17 1.579(15) . ?
 C13 C19 1.565(15) . ?
 C14 H14 0.9800 . ?
 C14 C15 1.502(16) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C16 1.552(15) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C17 1.565(14) . ?
 C17 H17 0.9800 . ?
 C17 C20 1.534(14) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C19 H19A 0.9600 . ?
 C19 H19B 0.9600 . ?
 C19 H19C 0.9600 . ?
 C20 H20 0.9800 . ?
 C20 C21 1.522(14) . ?
 C20 C22 1.571(15) . ?
 C21 H21A 0.9600 . ?
 C21 H21B 0.9600 . ?
 C21 H21C 0.9600 . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C22 C23 1.504(13) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C23 C24 1.539(15) . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?
 C24 C25 1.535(13) . ?
 C25 H25 0.9800 . ?
 C25 C26 1.487(15) . ?
 C25 C27 1.573(14) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 0.9600 . ?
 C51 H51A 0.9700 . ?
 C51 H51B 0.9700 . ?
 C51 C52 1.535(15) . ?
 C51 C60 1.566(13) . ?
 C52 H52A 0.9700 . ?
 C52 H52B 0.9700 . ?
 C52 C53 1.458(15) . ?
 C53 H53 0.9800 . ?
 C53 C54 1.523(13) . ?
 C53 Br78 1.959(10) . ?
 C54 H54A 0.9700 . ?
 C54 H54B 0.9700 . ?
 C54 C55 1.506(14) . ?
 C55 C56 1.339(12) . ?
 C55 C60 1.527(12) . ?
 C56 H56 0.9300 . ?
 C56 C57 1.494(14) . ?
 C57 H57A 0.9700 . ?
 C57 H57B 0.9700 . ?
 C57 C58 1.548(13) . ?
 C58 H58 0.9800 . ?
 C58 C59 1.557(12) . ?
 C58 C64 1.485(15) . ?
 C59 H59 0.9800 . ?
 C59 C60 1.555(17) . ?
 C59 C61 1.563(13) . ?
 C60 C68 1.514(15) . ?
 C61 H61A 0.9700 . ?
 C61 H61B 0.9700 . ?
 C61 C62 1.508(15) . ?
 C62 H62A 0.9700 . ?
 C62 H62B 0.9700 . ?
 C62 C63 1.550(12) . ?
 C63 C64 1.560(13) . ?
 C63 C67 1.546(15) . ?
 C63 C69 1.515(15) . ?
 C64 H64 0.9800 . ?
 C64 C65 1.541(13) . ?
 C65 H65A 0.9700 . ?
 C65 H65B 0.9700 . ?
 C65 C66 1.575(16) . ?
 C66 H66A 0.9700 . ?
 C66 H66B 0.9700 . ?
 C66 C67 1.548(13) . ?
 C67 H67 0.9800 . ?
 C67 C70 1.534(15) . ?
 C68 H68A 0.9600 . ?
 C68 H68B 0.9600 . ?
 C68 H68C 0.9600 . ?
 C69 H69A 0.9600 . ?
 C69 H69B 0.9600 . ?
 C69 H69C 0.9600 . ?
 C70 H70 0.9800 . ?
 C70 C71 1.539(15) . ?
 C70 C72 1.544(16) . ?
 C71 H71A 0.9600 . ?
 C71 H71B 0.9600 . ?
 C71 H71C 0.9600 . ?
 C72 H72A 0.9700 . ?
 C72 H72B 0.9700 . ?
 C72 C73 1.552(16) . ?
 C73 H73A 0.9700 . ?
 C73 H73B 0.9700 . ?
 C73 C74 1.501(18) . ?
 C74 H74A 0.9700 . ?
 C74 H74B 0.9700 . ?
 C74 C75 1.532(15) . ?
 C75 H75 0.9800 . ?
 C75 C76 1.52(2) . ?
 C75 C77 1.55(2) . ?
 C76 H76A 0.9600 . ?
 C76 H76B 0.9600 . ?
 C76 H76C 0.9600 . ?
 C77 H77A 0.9600 . ?
 C77 H77B 0.9600 . ?
 C77 H77C 0.9600 . ?

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
 H1A C1 H1B 107.7 . . ?
 C2 C1 H1A 108.9 . . ?
 C2 C1 H1B 108.9 . . ?
 C2 C1 C10 113.3(11) . . ?
 C10 C1 H1A 108.9 . . ?
 C10 C1 H1B 108.9 . . ?
 C1 C2 H2A 110.8 . . ?
 C1 C2 H2B 110.8 . . ?
 C1 C2 C3 104.8(12) . . ?
 H2A C2 H2B 108.9 . . ?
 C3 C2 H2A 110.8 . . ?
 C3 C2 H2B 110.8 . . ?
 C2 C3 H3 110.3 . . ?
 C2 C3 Br28 106.5(13) . . ?
 C4 C3 C2 108.7(15) . . ?
 C4 C3 H3 110.3 . . ?
 C4 C3 Br28 110.5(11) . . ?
 Br28 C3 H3 110.3 . . ?
 C3 C4 H4A 109.6 . . ?
 C3 C4 H4B 109.6 . . ?
 C3 C4 C5 110.1(13) . . ?
 H4A C4 H4B 108.2 . . ?
 C5 C4 H4A 109.6 . . ?
 C5 C4 H4B 109.6 . . ?
 C6 C5 C4 121.2(16) . . ?
 C6 C5 C10 122.6(12) . . ?
 C10 C5 C4 116.2(14) . . ?
 C5 C6 H6 116.9 . . ?
 C5 C6 C7 126.3(14) . . ?
 C7 C6 H6 116.9 . . ?
 C6 C7 H7A 109.1 . . ?
 C6 C7 H7B 109.1 . . ?
 C6 C7 C8 112.3(12) . . ?
 H7A C7 H7B 107.9 . . ?
 C8 C7 H7A 109.1 . . ?
 C8 C7 H7B 109.1 . . ?
 C7 C8 H8 108.7 . . ?
 C7 C8 C14 109.4(10) . . ?
 C9 C8 C7 112.3(10) . . ?
 C9 C8 H8 108.7 . . ?
 C9 C8 C14 109.1(10) . . ?
 C14 C8 H8 108.7 . . ?
 C8 C9 H9 105.5 . . ?
 C8 C9 C10 112.8(9) . . ?
 C8 C9 C11 114.3(10) . . ?
 C10 C9 H9 105.5 . . ?
 C11 C9 H9 105.5 . . ?
 C11 C9 C10 112.2(10) . . ?
 C1 C10 C9 108.1(9) . . ?
 C1 C10 C18 110.5(11) . . ?
 C5 C10 C1 109.3(11) . . ?
 C5 C10 C9 109.2(10) . . ?
 C5 C10 C18 109.4(11) . . ?
 C18 C10 C9 110.4(10) . . ?
 C9 C11 H11A 109.0 . . ?
 C9 C11 H11B 109.0 . . ?
 C9 C11 C12 113.1(11) . . ?
 H11A C11 H11B 107.8 . . ?
 C12 C11 H11A 109.0 . . ?
 C12 C11 H11B 109.0 . . ?
 C11 C12 H12A 109.2 . . ?
 C11 C12 H12B 109.2 . . ?
 H12A C12 H12B 107.9 . . ?
 C13 C12 C11 112.1(11) . . ?
 C13 C12 H12A 109.2 . . ?
 C13 C12 H12B 109.2 . . ?
 C12 C13 C14 107.8(9) . . ?
 C12 C13 C17 116.4(10) . . ?
 C12 C13 C19 110.9(10) . . ?
 C14 C13 C17 99.7(9) . . ?
 C14 C13 C19 112.2(10) . . ?
 C19 C13 C17 109.4(9) . . ?
 C8 C14 H14 105.7 . . ?
 C13 C14 C8 114.3(10) . . ?
 C13 C14 H14 105.7 . . ?
 C15 C14 C8 118.8(10) . . ?
 C15 C14 C13 105.7(9) . . ?
 C15 C14 H14 105.7 . . ?
 C14 C15 H15A 110.9 . . ?
 C14 C15 H15B 110.9 . . ?
 C14 C15 C16 104.4(9) . . ?
 H15A C15 H15B 108.9 . . ?
 C16 C15 H15A 110.9 . . ?
 C16 C15 H15B 110.9 . . ?
 C15 C16 H16A 110.4 . . ?
 C15 C16 H16B 110.4 . . ?
 C15 C16 C17 106.6(9) . . ?
 H16A C16 H16B 108.6 . . ?
 C17 C16 H16A 110.4 . . ?
 C17 C16 H16B 110.4 . . ?
 C13 C17 H17 107.0 . . ?
 C16 C17 C13 102.9(8) . . ?
 C16 C17 H17 107.0 . . ?
 C20 C17 C13 119.8(9) . . ?
 C20 C17 C16 112.5(8) . . ?
 C20 C17 H17 107.0 . . ?
 C10 C18 H18A 109.5 . . ?
 C10 C18 H18B 109.5 . . ?
 C10 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C13 C19 H19A 109.5 . . ?
 C13 C19 H19B 109.5 . . ?
 C13 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C20 H20 108.3 . . ?
 C17 C20 C22 108.8(8) . . ?
 C21 C20 C17 113.7(9) . . ?
 C21 C20 H20 108.3 . . ?
 C21 C20 C22 109.3(9) . . ?
 C22 C20 H20 108.3 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C22 H22A 108.8 . . ?
 C20 C22 H22B 108.8 . . ?
 H22A C22 H22B 107.7 . . ?
 C23 C22 C20 113.8(9) . . ?
 C23 C22 H22A 108.8 . . ?
 C23 C22 H22B 108.8 . . ?
 C22 C23 H23A 109.0 . . ?
 C22 C23 H23B 109.0 . . ?
 C22 C23 C24 112.8(8) . . ?
 H23A C23 H23B 107.8 . . ?
 C24 C23 H23A 109.0 . . ?
 C24 C23 H23B 109.0 . . ?
 C23 C24 H24A 108.5 . . ?
 C23 C24 H24B 108.5 . . ?
 H24A C24 H24B 107.5 . . ?
 C25 C24 C23 115.0(8) . . ?
 C25 C24 H24A 108.5 . . ?
 C25 C24 H24B 108.5 . . ?
 C24 C25 H25 108.3 . . ?
 C24 C25 C27 110.3(9) . . ?
 C26 C25 C24 111.1(9) . . ?
 C26 C25 H25 108.3 . . ?
 C26 C25 C27 110.4(10) . . ?
 C27 C25 H25 108.3 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 H51A C51 H51B 107.7 . . ?
 C52 C51 H51A 108.8 . . ?
 C52 C51 H51B 108.8 . . ?
 C52 C51 C60 113.7(9) . . ?
 C60 C51 H51A 108.8 . . ?
 C60 C51 H51B 108.8 . . ?
 C51 C52 H52A 109.6 . . ?
 C51 C52 H52B 109.6 . . ?
 H52A C52 H52B 108.1 . . ?
 C53 C52 C51 110.4(8) . . ?
 C53 C52 H52A 109.6 . . ?
 C53 C52 H52B 109.6 . . ?
 C52 C53 H53 107.2 . . ?
 C52 C53 C54 112.0(8) . . ?
 C52 C53 Br78 112.4(8) . . ?
 C54 C53 H53 107.2 . . ?
 C54 C53 Br78 110.6(7) . . ?
 Br78 C53 H53 107.2 . . ?
 C53 C54 H54A 109.2 . . ?
 C53 C54 H54B 109.2 . . ?
 H54A C54 H54B 107.9 . . ?
 C55 C54 C53 111.9(8) . . ?
 C55 C54 H54A 109.2 . . ?
 C55 C54 H54B 109.2 . . ?
 C54 C55 C60 117.9(8) . . ?
 C56 C55 C54 118.7(9) . . ?
 C56 C55 C60 123.3(10) . . ?
 C55 C56 H56 117.7 . . ?
 C55 C56 C57 124.7(9) . . ?
 C57 C56 H56 117.7 . . ?
 C56 C57 H57A 108.6 . . ?
 C56 C57 H57B 108.6 . . ?
 C56 C57 C58 114.6(8) . . ?
 H57A C57 H57B 107.6 . . ?
 C58 C57 H57A 108.6 . . ?
 C58 C57 H57B 108.6 . . ?
 C57 C58 H58 109.5 . . ?
 C57 C58 C59 107.5(8) . . ?
 C59 C58 H58 109.5 . . ?
 C64 C58 C57 111.4(9) . . ?
 C64 C58 H58 109.5 . . ?
 C64 C58 C59 109.3(9) . . ?
 C58 C59 H59 107.3 . . ?
 C58 C59 C61 108.8(8) . . ?
 C60 C59 C58 113.7(9) . . ?
 C60 C59 H59 107.3 . . ?
 C60 C59 C61 112.2(8) . . ?
 C61 C59 H59 107.3 . . ?
 C55 C60 C51 107.3(8) . . ?
 C55 C60 C59 108.2(8) . . ?
 C59 C60 C51 107.7(9) . . ?
 C68 C60 C51 110.7(8) . . ?
 C68 C60 C55 108.5(9) . . ?
 C68 C60 C59 114.2(9) . . ?
 C59 C61 H61A 108.6 . . ?
 C59 C61 H61B 108.6 . . ?
 H61A C61 H61B 107.6 . . ?
 C62 C61 C59 114.6(8) . . ?
 C62 C61 H61A 108.6 . . ?
 C62 C61 H61B 108.6 . . ?
 C61 C62 H62A 109.2 . . ?
 C61 C62 H62B 109.2 . . ?
 C61 C62 C63 112.1(9) . . ?
 H62A C62 H62B 107.9 . . ?
 C63 C62 H62A 109.2 . . ?
 C63 C62 H62B 109.2 . . ?
 C62 C63 C64 103.9(8) . . ?
 C67 C63 C62 116.4(9) . . ?
 C67 C63 C64 100.3(8) . . ?
 C69 C63 C62 111.4(9) . . ?
 C69 C63 C64 113.5(9) . . ?
 C69 C63 C67 110.8(9) . . ?
 C58 C64 C63 115.0(9) . . ?
 C58 C64 H64 106.9 . . ?
 C58 C64 C65 116.8(9) . . ?
 C63 C64 H64 106.9 . . ?
 C65 C64 C63 103.8(8) . . ?
 C65 C64 H64 106.9 . . ?
 C64 C65 H65A 111.2 . . ?
 C64 C65 H65B 111.2 . . ?
 C64 C65 C66 102.6(8) . . ?
 H65A C65 H65B 109.2 . . ?
 C66 C65 H65A 111.2 . . ?
 C66 C65 H65B 111.2 . . ?
 C65 C66 H66A 110.2 . . ?
 C65 C66 H66B 110.2 . . ?
 H66A C66 H66B 108.5 . . ?
 C67 C66 C65 107.4(9) . . ?
 C67 C66 H66A 110.2 . . ?
 C67 C66 H66B 110.2 . . ?
 C63 C67 C66 103.2(8) . . ?
 C63 C67 H67 106.8 . . ?
 C66 C67 H67 106.8 . . ?
 C70 C67 C63 119.8(8) . . ?
 C70 C67 C66 112.7(9) . . ?
 C70 C67 H67 106.8 . . ?
 C60 C68 H68A 109.5 . . ?
 C60 C68 H68B 109.5 . . ?
 C60 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C63 C69 H69A 109.5 . . ?
 C63 C69 H69B 109.5 . . ?
 C63 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C67 C70 H70 107.7 . . ?
 C67 C70 C71 113.7(9) . . ?
 C67 C70 C72 109.8(10) . . ?
 C71 C70 H70 107.7 . . ?
 C71 C70 C72 110.0(10) . . ?
 C72 C70 H70 107.7 . . ?
 C70 C71 H71A 109.5 . . ?
 C70 C71 H71B 109.5 . . ?
 C70 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C70 C72 H72A 108.4 . . ?
 C70 C72 H72B 108.4 . . ?
 C70 C72 C73 115.3(10) . . ?
 H72A C72 H72B 107.5 . . ?
 C73 C72 H72A 108.4 . . ?
 C73 C72 H72B 108.4 . . ?
 C72 C73 H73A 108.9 . . ?
 C72 C73 H73B 108.9 . . ?
 H73A C73 H73B 107.8 . . ?
 C74 C73 C72 113.2(11) . . ?
 C74 C73 H73A 108.9 . . ?
 C74 C73 H73B 108.9 . . ?
 C73 C74 H74A 108.5 . . ?
 C73 C74 H74B 108.5 . . ?
 C73 C74 C75 115.1(12) . . ?
 H74A C74 H74B 107.5 . . ?
 C75 C74 H74A 108.5 . . ?
 C75 C74 H74B 108.5 . . ?
 C74 C75 H75 108.8 . . ?
 C74 C75 C77 109.9(13) . . ?
 C76 C75 C74 109.4(12) . . ?
 C76 C75 H75 108.8 . . ?
 C76 C75 C77 111.2(11) . . ?
 C77 C75 H75 108.8 . . ?
 C75 C76 H76A 109.5 . . ?
 C75 C76 H76B 109.5 . . ?
 C75 C76 H76C 109.5 . . ?
 H76A C76 H76B 109.5 . . ?
 H76A C76 H76C 109.5 . . ?
 H76B C76 H76C 109.5 . . ?
 C75 C77 H77A 109.5 . . ?
 C75 C77 H77B 109.5 . . ?
 C75 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?


_ins_header
;
TITL Egypt-Compound2_2_numabs in P2(1) 
REM P2(1) (#4 in standard setting)
CELL 0.71073  11.412658   7.589578  28.603116  90.0000  90.0766  90.0000
ZERR    4.00   0.001231   0.000944   0.004530   0.0000   0.0125   0.0000
LATT -1
SYMM -x, y+1/2,-z 
SFAC C H Br
UNIT 108.00 180.00 4.00
TREF
HKLF 4
END
;
_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  1.153
_oxdiff_exptl_absorpt_empirical_full_min  0.862
