data_181205_p5q_10br_0ma
_audit_creation_date               2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C5 H10 Br, C51 H60 O10'
_chemical_formula_sum              'C56 H70 Br O10'
_chemical_formula_weight           983.03
_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'
 'O' 'O' 0.0106 0.0060 '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             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     17.4426(6)
_cell_length_b                     19.3528(8)
_cell_length_c                     15.3931(4)
_cell_angle_alpha                  90
_cell_angle_beta                   96.8000(10)
_cell_angle_gamma                  90
_cell_volume                       5159.6(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9986
_cell_measurement_temperature      170(2)
_cell_measurement_theta_max        27.40
_cell_measurement_theta_min        2.35
_shelx_estimated_absorpt_T_max     0.907
_shelx_estimated_absorpt_T_min     0.762
_exptl_absorpt_coefficient_mu      0.854
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6858
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.265
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2084
_exptl_crystal_size_max            0.336
_exptl_crystal_size_mid            0.139
_exptl_crystal_size_min            0.116
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0472
_diffrn_reflns_av_unetI/netI       0.0465
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              41520
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.492
_diffrn_reflns_theta_min           2.352
_diffrn_ambient_temperature        170.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8600
_reflns_number_total               11778
_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         'SAINT V8.38A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.561
_refine_diff_density_min           -0.709
_refine_diff_density_rms           0.058
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       612
_refine_ls_number_reflns           11778
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0705
_refine_ls_R_factor_gt             0.0480
_refine_ls_restrained_S_all        1.046
_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)+(0.0638P)²+1.6502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1227
_refine_ls_wR_factor_ref           0.1350
_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.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B), C37(H37A,H37B),
 C39(H39A,H39B), C41(H41A,H41B), C48(H48A,H48B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C21(H21), C24(H24), C32(H32), C35(H35),
 C43(H43), C46(H46)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C)
;
_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
 Br1 Br 0.14362(2) 0.48983(2) 0.19064(2) 0.06644(12) Uani 1 1 d . . . . .
 C52 C 0.24169(15) 0.52995(14) 0.23991(17) 0.0547(6) Uani 1 1 d . . . . .
 H52A H 0.276232 0.532411 0.193389 0.066 Uiso 1 1 calc R . . . .
 H52B H 0.232327 0.577832 0.258689 0.066 Uiso 1 1 calc R . . . .
 C53 C 0.28193(14) 0.49151(12) 0.31549(15) 0.0454(5) Uani 1 1 d . . . . .
 H53A H 0.290156 0.443145 0.297795 0.054 Uiso 1 1 calc R . . . .
 H53B H 0.248809 0.490727 0.363453 0.054 Uiso 1 1 calc R . . . .
 C54 C 0.35858(14) 0.52338(12) 0.34846(16) 0.0450(5) Uani 1 1 d . . . . .
 H54A H 0.350256 0.572484 0.362746 0.054 Uiso 1 1 calc R . . . .
 H54B H 0.392157 0.522133 0.300939 0.054 Uiso 1 1 calc R . . . .
 C55 C 0.40026(15) 0.48808(14) 0.42851(17) 0.0507(6) Uani 1 1 d . . . . .
 H55A H 0.405866 0.438399 0.415267 0.061 Uiso 1 1 calc R . . . .
 H55B H 0.367895 0.491651 0.476989 0.061 Uiso 1 1 calc R . . . .
 C56 C 0.47974(14) 0.51756(13) 0.45921(16) 0.0471(5) Uani 1 1 d . . . . .
 H56A H 0.474394 0.567433 0.471501 0.057 Uiso 1 1 calc R . . . .
 H56B H 0.512575 0.513099 0.411271 0.057 Uiso 1 1 calc R . . . .
 O1 O 0.32792(8) 0.30773(9) 0.47166(9) 0.0453(4) Uani 1 1 d . . . . .
 O2 O 0.17442(9) 0.27444(9) 0.15586(10) 0.0478(4) Uani 1 1 d . . . . .
 O3 O 0.26038(12) 0.53265(9) 0.60227(11) 0.0639(5) Uani 1 1 d . . . . .
 O4 O 0.04535(8) 0.38933(7) 0.37825(9) 0.0362(3) Uani 1 1 d . . . . .
 O5 O 0.34402(8) 0.73401(8) 0.38359(9) 0.0393(3) Uani 1 1 d . . . . .
 O6 O 0.04132(8) 0.64348(8) 0.36127(9) 0.0389(3) Uani 1 1 d . . . . .
 O7 O 0.45915(8) 0.60709(8) 0.13506(10) 0.0412(3) Uani 1 1 d . . . . .
 O8 O 0.15795(8) 0.70227(8) 0.08301(9) 0.0383(3) Uani 1 1 d . . . . .
 O9 O 0.46047(8) 0.36114(8) 0.20944(10) 0.0403(3) Uani 1 1 d . . . . .
 O10 O 0.23137(9) 0.46112(9) -0.03751(10) 0.0467(4) Uani 1 1 d . . . . .
 C1 C 0.33835(12) 0.27423(10) 0.16129(13) 0.0347(4) Uani 1 1 d . . . . .
 H1A H 0.309647 0.241898 0.119489 0.042 Uiso 1 1 calc R . . . .
 H1B H 0.390487 0.254877 0.178420 0.042 Uiso 1 1 calc R . . . .
 C2 C 0.29666(11) 0.28189(10) 0.24117(12) 0.0307(4) Uani 1 1 d . . . . .
 C3 C 0.33316(11) 0.29040(10) 0.32206(13) 0.0331(4) Uani 1 1 d . . . . .
 H3 H 0.388008 0.290161 0.330016 0.040 Uiso 1 1 calc R . . . .
 C4 C 0.29173(11) 0.30010(10) 0.39907(12) 0.0320(4) Uani 1 1 d . . . . .
 C5 C 0.20594(11) 0.29983(9) 0.38658(12) 0.0301(4) Uani 1 1 d . . . . .
 C6 C 0.16956(11) 0.29092(10) 0.30589(13) 0.0345(4) Uani 1 1 d . . . . .
 H6 H 0.114714 0.290348 0.298173 0.041 Uiso 1 1 calc R . . . .
 C7 C 0.21059(12) 0.28198(10) 0.22869(13) 0.0336(4) Uani 1 1 d . . . . .
 C8 C 0.16423(11) 0.31367(10) 0.46517(12) 0.0330(4) Uani 1 1 d . . . . .
 H8A H 0.193004 0.292359 0.517718 0.040 Uiso 1 1 calc R . . . .
 H8B H 0.112176 0.292606 0.456117 0.040 Uiso 1 1 calc R . . . .
 C9 C 0.15703(11) 0.39088(10) 0.47933(11) 0.0298(4) Uani 1 1 d . . . . .
 C10 C 0.21094(12) 0.42646(11) 0.53504(12) 0.0360(4) Uani 1 1 d . . . . .
 H10 H 0.253422 0.402158 0.565050 0.043 Uiso 1 1 calc R . . . .
 C11 C 0.20434(13) 0.49720(11) 0.54815(12) 0.0370(5) Uani 1 1 d . . . . .
 C12 C 0.14324(12) 0.53420(10) 0.50350(11) 0.0319(4) Uani 1 1 d . . . . .
 C13 C 0.08912(12) 0.49814(10) 0.44668(13) 0.0323(4) Uani 1 1 d . . . . .
 H13 H 0.046789 0.522371 0.416251 0.039 Uiso 1 1 calc R . . . .
 C14 C 0.09598(11) 0.42773(10) 0.43385(12) 0.0301(4) Uani 1 1 d . . . . .
 C15 C 0.2827(2) 0.50190(15) 0.68594(18) 0.0683(9) Uani 1 1 d . . . . .
 H15A H 0.267697 0.452539 0.684053 0.082 Uiso 1 1 calc R . . . .
 H15B H 0.339521 0.504469 0.699820 0.082 Uiso 1 1 calc R . . . .
 C16 C 0.2477(3) 0.5355(3) 0.7516(2) 0.1254(18) Uani 1 1 d . . . . .
 H16A H 0.191647 0.536861 0.735187 0.188 Uiso 1 1 calc GR . . . .
 H16B H 0.267612 0.582729 0.758695 0.188 Uiso 1 1 calc GR . . . .
 H16C H 0.259182 0.510316 0.806862 0.188 Uiso 1 1 calc GR . . . .
 C17 C -0.01137(11) 0.42491(11) 0.32031(13) 0.0341(4) Uani 1 1 d . . . . .
 H17A H 0.013072 0.461712 0.288384 0.041 Uiso 1 1 calc R . . . .
 H17B H -0.050597 0.446233 0.353383 0.041 Uiso 1 1 calc R . . . .
 C18 C -0.04805(15) 0.37150(14) 0.25741(17) 0.0562(6) Uani 1 1 d . . . . .
 H18A H -0.088998 0.393126 0.217403 0.084 Uiso 1 1 calc GR . . . .
 H18B H -0.070145 0.334531 0.290158 0.084 Uiso 1 1 calc GR . . . .
 H18C H -0.008881 0.352082 0.223746 0.084 Uiso 1 1 calc GR . . . .
 C19 C 0.13524(13) 0.61173(10) 0.51510(12) 0.0361(5) Uani 1 1 d . . . . .
 H19A H 0.164589 0.625779 0.571323 0.043 Uiso 1 1 calc R . . . .
 H19B H 0.080231 0.623180 0.517650 0.043 Uiso 1 1 calc R . . . .
 C20 C 0.16461(12) 0.65220(10) 0.44104(12) 0.0318(4) Uani 1 1 d . . . . .
 C21 C 0.24051(12) 0.67514(10) 0.44852(12) 0.0326(4) Uani 1 1 d . . . . .
 H21 H 0.273536 0.666653 0.501055 0.039 Uiso 1 1 calc R . . . .
 C22 C 0.26909(11) 0.71040(10) 0.38023(12) 0.0317(4) Uani 1 1 d . . . . .
 C23 C 0.22125(11) 0.72283(9) 0.30231(12) 0.0296(4) Uani 1 1 d . . . . .
 C24 C 0.14506(11) 0.70073(10) 0.29549(12) 0.0308(4) Uani 1 1 d . . . . .
 H24 H 0.111767 0.709591 0.243256 0.037 Uiso 1 1 calc R . . . .
 C25 C 0.11669(11) 0.66582(10) 0.36395(12) 0.0319(4) Uani 1 1 d . . . . .
 C26 C 0.39348(12) 0.72499(12) 0.46334(13) 0.0390(5) Uani 1 1 d . . . . .
 H26A H 0.400525 0.675192 0.476718 0.047 Uiso 1 1 calc R . . . .
 H26B H 0.370821 0.747312 0.512249 0.047 Uiso 1 1 calc R . . . .
 C27 C 0.46972(15) 0.75777(18) 0.45155(17) 0.0655(8) Uani 1 1 d . . . . .
 H27A H 0.491848 0.734866 0.403491 0.098 Uiso 1 1 calc GR . . . .
 H27B H 0.505065 0.752898 0.505631 0.098 Uiso 1 1 calc GR . . . .
 H27C H 0.461929 0.806903 0.437853 0.098 Uiso 1 1 calc GR . . . .
 C28 C -0.00940(12) 0.65433(13) 0.28389(14) 0.0427(5) Uani 1 1 d . . . . .
 H28A H 0.010058 0.630505 0.233969 0.051 Uiso 1 1 calc R . . . .
 H28B H -0.013857 0.704293 0.270455 0.051 Uiso 1 1 calc R . . . .
 C29 C -0.08698(13) 0.62528(13) 0.29965(16) 0.0479(5) Uani 1 1 d . . . . .
 H29A H -0.123933 0.631901 0.247205 0.072 Uiso 1 1 calc GR . . . .
 H29B H -0.105543 0.649275 0.349187 0.072 Uiso 1 1 calc GR . . . .
 H29C H -0.081767 0.575838 0.312774 0.072 Uiso 1 1 calc GR . . . .
 C30 C 0.25243(12) 0.75780(10) 0.22518(12) 0.0318(4) Uani 1 1 d . . . . .
 H30A H 0.211058 0.785814 0.192632 0.038 Uiso 1 1 calc R . . . .
 H30B H 0.295130 0.789278 0.247073 0.038 Uiso 1 1 calc R . . . .
 C31 C 0.28153(11) 0.70504(10) 0.16402(11) 0.0289(4) Uani 1 1 d . . . . .
 C32 C 0.35718(11) 0.68146(10) 0.17831(12) 0.0304(4) Uani 1 1 d . . . . .
 H32 H 0.390948 0.699803 0.225654 0.036 Uiso 1 1 calc R . . . .
 C33 C 0.38445(11) 0.63164(10) 0.12481(12) 0.0311(4) Uani 1 1 d . . . . .
 C34 C 0.33534(11) 0.60295(10) 0.05563(11) 0.0307(4) Uani 1 1 d . . . . .
 C35 C 0.26017(12) 0.62702(10) 0.04074(12) 0.0332(4) Uani 1 1 d . . . . .
 H35 H 0.226623 0.608739 -0.006836 0.040 Uiso 1 1 calc R . . . .
 C36 C 0.23239(11) 0.67748(10) 0.09389(12) 0.0318(4) Uani 1 1 d . . . . .
 C37 C 0.51557(13) 0.64236(13) 0.19186(17) 0.0487(6) Uani 1 1 d . . . . .
 H37A H 0.508296 0.633241 0.253637 0.058 Uiso 1 1 calc R . . . .
 H37B H 0.511985 0.692787 0.181360 0.058 Uiso 1 1 calc R . . . .
 C38 C 0.59307(15) 0.61528(15) 0.1722(2) 0.0708(9) Uani 1 1 d . . . . .
 H38A H 0.601032 0.627673 0.112205 0.106 Uiso 1 1 calc GR . . . .
 H38B H 0.594233 0.564891 0.178522 0.106 Uiso 1 1 calc GR . . . .
 H38C H 0.634117 0.635746 0.213183 0.106 Uiso 1 1 calc GR . . . .
 C39 C 0.10639(13) 0.67626(13) 0.01171(15) 0.0462(5) Uani 1 1 d . . . . .
 H39A H 0.102373 0.625363 0.015866 0.055 Uiso 1 1 calc R . . . .
 H39B H 0.125598 0.687890 -0.044498 0.055 Uiso 1 1 calc R . . . .
 C40 C 0.02858(14) 0.70901(14) 0.01622(18) 0.0546(6) Uani 1 1 d . . . . .
 H40A H -0.008335 0.691258 -0.031509 0.082 Uiso 1 1 calc GR . . . .
 H40B H 0.032962 0.759257 0.010649 0.082 Uiso 1 1 calc GR . . . .
 H40C H 0.010511 0.697811 0.072464 0.082 Uiso 1 1 calc GR . . . .
 C41 C 0.36327(13) 0.54566(11) 0.00003(12) 0.0364(4) Uani 1 1 d . . . . .
 H41A H 0.417960 0.554174 -0.007985 0.044 Uiso 1 1 calc R . . . .
 H41B H 0.332747 0.546463 -0.058431 0.044 Uiso 1 1 calc R . . . .
 C42 C 0.35624(12) 0.47471(10) 0.04069(12) 0.0327(4) Uani 1 1 d . . . . .
 C43 C 0.41470(12) 0.45012(11) 0.10241(12) 0.0339(4) Uani 1 1 d . . . . .
 H43 H 0.459825 0.477204 0.116937 0.041 Uiso 1 1 calc R . . . .
 C44 C 0.40816(11) 0.38645(10) 0.14325(12) 0.0327(4) Uani 1 1 d . . . . .
 C45 C 0.34516(11) 0.34385(10) 0.11802(12) 0.0324(4) Uani 1 1 d . . . . .
 C46 C 0.28715(12) 0.36814(11) 0.05576(12) 0.0352(4) Uani 1 1 d . . . . .
 H46 H 0.244112 0.339336 0.037612 0.042 Uiso 1 1 calc R . . . .
 C47 C 0.29080(12) 0.43362(11) 0.01956(12) 0.0356(4) Uani 1 1 d . . . . .
 C48 C 0.52312(12) 0.40375(12) 0.24421(15) 0.0432(5) Uani 1 1 d . . . . .
 H48A H 0.504305 0.450298 0.257906 0.052 Uiso 1 1 calc R . . . .
 H48B H 0.560981 0.408601 0.201495 0.052 Uiso 1 1 calc R . . . .
 C49 C 0.56005(14) 0.36858(13) 0.32676(16) 0.0502(6) Uani 1 1 d . . . . .
 H49A H 0.579437 0.323055 0.312013 0.075 Uiso 1 1 calc GR . . . .
 H49B H 0.521590 0.363102 0.367790 0.075 Uiso 1 1 calc GR . . . .
 H49C H 0.602991 0.396863 0.353846 0.075 Uiso 1 1 calc GR . . . .
 C50 C 0.15837(14) 0.42563(14) -0.04535(15) 0.0497(6) Uani 1 1 d . . . . .
 H50A H 0.145209 0.412609 0.013289 0.060 Uiso 1 1 calc R . . . .
 H50B H 0.161153 0.382995 -0.080376 0.060 Uiso 1 1 calc R . . . .
 C51 C 0.09802(17) 0.47336(16) -0.08948(19) 0.0648(7) Uani 1 1 d . . . . .
 H51A H 0.111398 0.485745 -0.147555 0.097 Uiso 1 1 calc GR . . . .
 H51B H 0.095555 0.515292 -0.054230 0.097 Uiso 1 1 calc GR . . . .
 H51C H 0.047707 0.450199 -0.095473 0.097 Uiso 1 1 calc GR . . . .


_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
 Br1 C52 1.949(2) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.485(3) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.505(3) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.517(3) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.522(4) . ?
 C56 C56 1.526(5) 3_666 ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 O1 C4 1.225(2) . ?
 O2 C7 1.228(2) . ?
 O3 C11 1.388(3) . ?
 O3 C15 1.430(3) . ?
 O4 C14 1.373(2) . ?
 O4 C17 1.428(2) . ?
 O5 C22 1.380(2) . ?
 O5 C26 1.425(2) . ?
 O6 C25 1.380(2) . ?
 O6 C28 1.413(3) . ?
 O7 C33 1.378(2) . ?
 O7 C37 1.412(3) . ?
 O8 C36 1.376(2) . ?
 O8 C39 1.426(3) . ?
 O9 C44 1.375(2) . ?
 O9 C48 1.422(3) . ?
 O10 C47 1.383(3) . ?
 O10 C50 1.439(3) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.508(3) . ?
 C1 C45 1.514(3) . ?
 C2 C3 1.340(3) . ?
 C2 C7 1.491(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.472(3) . ?
 C4 C5 1.486(3) . ?
 C5 C6 1.337(3) . ?
 C5 C8 1.508(3) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.468(3) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.517(3) . ?
 C9 C10 1.380(3) . ?
 C9 C14 1.399(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.391(3) . ?
 C11 C12 1.395(3) . ?
 C12 C13 1.396(3) . ?
 C12 C19 1.519(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.384(3) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.401(5) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9900 . ?
 C17 H17B 0.9900 . ?
 C17 C18 1.506(3) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.521(2) . ?
 C20 C21 1.388(3) . ?
 C20 C25 1.393(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.394(3) . ?
 C22 C23 1.398(3) . ?
 C23 C24 1.388(3) . ?
 C23 C30 1.522(2) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.391(3) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.504(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C29 1.511(3) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.516(3) . ?
 C31 C32 1.389(3) . ?
 C31 C36 1.402(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.388(3) . ?
 C33 C34 1.400(3) . ?
 C34 C35 1.385(3) . ?
 C34 C41 1.516(3) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.397(3) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.513(3) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.507(3) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C42 1.520(3) . ?
 C42 C43 1.393(3) . ?
 C42 C47 1.398(3) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.394(3) . ?
 C44 C45 1.392(3) . ?
 C45 C46 1.390(3) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.389(3) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C48 C49 1.516(3) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C51 1.501(4) . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?

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
 Br1 C52 H52A 108.6 . . ?
 Br1 C52 H52B 108.6 . . ?
 H52A C52 H52B 107.6 . . ?
 C53 C52 Br1 114.64(17) . . ?
 C53 C52 H52A 108.6 . . ?
 C53 C52 H52B 108.6 . . ?
 C52 C53 H53A 109.2 . . ?
 C52 C53 H53B 109.2 . . ?
 C52 C53 C54 112.17(19) . . ?
 H53A C53 H53B 107.9 . . ?
 C54 C53 H53A 109.2 . . ?
 C54 C53 H53B 109.2 . . ?
 C53 C54 H54A 108.7 . . ?
 C53 C54 H54B 108.7 . . ?
 C53 C54 C55 114.2(2) . . ?
 H54A C54 H54B 107.6 . . ?
 C55 C54 H54A 108.7 . . ?
 C55 C54 H54B 108.7 . . ?
 C54 C55 H55A 108.6 . . ?
 C54 C55 H55B 108.6 . . ?
 C54 C55 C56 114.5(2) . . ?
 H55A C55 H55B 107.6 . . ?
 C56 C55 H55A 108.6 . . ?
 C56 C55 H55B 108.6 . . ?
 C55 C56 C56 113.9(3) . 3_666 ?
 C55 C56 H56A 108.8 . . ?
 C55 C56 H56B 108.8 . . ?
 C56 C56 H56A 108.8 3_666 . ?
 C56 C56 H56B 108.8 3_666 . ?
 H56A C56 H56B 107.7 . . ?
 C11 O3 C15 115.59(19) . . ?
 C14 O4 C17 118.37(15) . . ?
 C22 O5 C26 117.76(15) . . ?
 C25 O6 C28 118.55(15) . . ?
 C33 O7 C37 118.97(16) . . ?
 C36 O8 C39 118.07(16) . . ?
 C44 O9 C48 119.03(16) . . ?
 C47 O10 C50 117.30(17) . . ?
 H1A C1 H1B 108.2 . . ?
 C2 C1 H1A 109.7 . . ?
 C2 C1 H1B 109.7 . . ?
 C2 C1 C45 109.99(15) . . ?
 C45 C1 H1A 109.7 . . ?
 C45 C1 H1B 109.7 . . ?
 C3 C2 C1 123.21(18) . . ?
 C3 C2 C7 118.69(17) . . ?
 C7 C2 C1 118.07(17) . . ?
 C2 C3 H3 118.7 . . ?
 C2 C3 C4 122.66(18) . . ?
 C4 C3 H3 118.7 . . ?
 O1 C4 C3 120.05(18) . . ?
 O1 C4 C5 121.37(18) . . ?
 C3 C4 C5 118.58(17) . . ?
 C4 C5 C8 118.02(17) . . ?
 C6 C5 C4 118.71(17) . . ?
 C6 C5 C8 123.18(18) . . ?
 C5 C6 H6 118.5 . . ?
 C5 C6 C7 122.94(18) . . ?
 C7 C6 H6 118.5 . . ?
 O2 C7 C2 121.20(18) . . ?
 O2 C7 C6 120.39(19) . . ?
 C6 C7 C2 118.41(17) . . ?
 C5 C8 H8A 109.6 . . ?
 C5 C8 H8B 109.6 . . ?
 C5 C8 C9 110.26(15) . . ?
 H8A C8 H8B 108.1 . . ?
 C9 C8 H8A 109.6 . . ?
 C9 C8 H8B 109.6 . . ?
 C10 C9 C8 121.26(18) . . ?
 C10 C9 C14 118.63(18) . . ?
 C14 C9 C8 120.09(17) . . ?
 C9 C10 H10 119.3 . . ?
 C9 C10 C11 121.30(19) . . ?
 C11 C10 H10 119.3 . . ?
 O3 C11 C10 120.6(2) . . ?
 O3 C11 C12 118.97(19) . . ?
 C10 C11 C12 120.35(19) . . ?
 C11 C12 C13 118.20(18) . . ?
 C11 C12 C19 121.62(18) . . ?
 C13 C12 C19 120.18(19) . . ?
 C12 C13 H13 119.4 . . ?
 C14 C13 C12 121.21(19) . . ?
 C14 C13 H13 119.4 . . ?
 O4 C14 C9 115.56(17) . . ?
 O4 C14 C13 124.17(18) . . ?
 C13 C14 C9 120.27(18) . . ?
 O3 C15 H15A 109.4 . . ?
 O3 C15 H15B 109.4 . . ?
 H15A C15 H15B 108.0 . . ?
 C16 C15 O3 111.2(3) . . ?
 C16 C15 H15A 109.4 . . ?
 C16 C15 H15B 109.4 . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 O4 C17 H17A 110.5 . . ?
 O4 C17 H17B 110.5 . . ?
 O4 C17 C18 106.30(17) . . ?
 H17A C17 H17B 108.7 . . ?
 C18 C17 H17A 110.5 . . ?
 C18 C17 H17B 110.5 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C12 C19 H19A 109.2 . . ?
 C12 C19 H19B 109.2 . . ?
 C12 C19 C20 112.12(15) . . ?
 H19A C19 H19B 107.9 . . ?
 C20 C19 H19A 109.2 . . ?
 C20 C19 H19B 109.2 . . ?
 C21 C20 C19 120.34(18) . . ?
 C21 C20 C25 118.70(17) . . ?
 C25 C20 C19 120.95(18) . . ?
 C20 C21 H21 119.4 . . ?
 C20 C21 C22 121.12(18) . . ?
 C22 C21 H21 119.4 . . ?
 O5 C22 C21 123.75(18) . . ?
 O5 C22 C23 116.21(16) . . ?
 C21 C22 C23 120.04(18) . . ?
 C22 C23 C30 120.90(17) . . ?
 C24 C23 C22 118.72(17) . . ?
 C24 C23 C30 120.35(17) . . ?
 C23 C24 H24 119.5 . . ?
 C23 C24 C25 121.03(18) . . ?
 C25 C24 H24 119.5 . . ?
 O6 C25 C20 116.07(16) . . ?
 O6 C25 C24 123.55(18) . . ?
 C24 C25 C20 120.37(18) . . ?
 O5 C26 H26A 110.2 . . ?
 O5 C26 H26B 110.2 . . ?
 O5 C26 C27 107.34(18) . . ?
 H26A C26 H26B 108.5 . . ?
 C27 C26 H26A 110.2 . . ?
 C27 C26 H26B 110.2 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 O6 C28 H28A 110.3 . . ?
 O6 C28 H28B 110.3 . . ?
 O6 C28 C29 107.02(17) . . ?
 H28A C28 H28B 108.6 . . ?
 C29 C28 H28A 110.3 . . ?
 C29 C28 H28B 110.3 . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C23 C30 H30A 109.4 . . ?
 C23 C30 H30B 109.4 . . ?
 H30A C30 H30B 108.0 . . ?
 C31 C30 C23 111.21(15) . . ?
 C31 C30 H30A 109.4 . . ?
 C31 C30 H30B 109.4 . . ?
 C32 C31 C30 120.30(17) . . ?
 C32 C31 C36 118.67(17) . . ?
 C36 C31 C30 121.01(17) . . ?
 C31 C32 H32 119.3 . . ?
 C33 C32 C31 121.34(18) . . ?
 C33 C32 H32 119.3 . . ?
 O7 C33 C32 123.86(18) . . ?
 O7 C33 C34 115.81(17) . . ?
 C32 C33 C34 120.33(18) . . ?
 C33 C34 C41 120.72(18) . . ?
 C35 C34 C33 118.33(17) . . ?
 C35 C34 C41 120.93(18) . . ?
 C34 C35 H35 119.1 . . ?
 C34 C35 C36 121.71(18) . . ?
 C36 C35 H35 119.1 . . ?
 O8 C36 C31 116.31(17) . . ?
 O8 C36 C35 124.08(18) . . ?
 C35 C36 C31 119.60(18) . . ?
 O7 C37 H37A 110.4 . . ?
 O7 C37 H37B 110.4 . . ?
 O7 C37 C38 106.4(2) . . ?
 H37A C37 H37B 108.6 . . ?
 C38 C37 H37A 110.4 . . ?
 C38 C37 H37B 110.4 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 O8 C39 H39A 110.2 . . ?
 O8 C39 H39B 110.2 . . ?
 O8 C39 C40 107.78(19) . . ?
 H39A C39 H39B 108.5 . . ?
 C40 C39 H39A 110.2 . . ?
 C40 C39 H39B 110.2 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C34 C41 H41A 109.1 . . ?
 C34 C41 H41B 109.1 . . ?
 C34 C41 C42 112.41(15) . . ?
 H41A C41 H41B 107.9 . . ?
 C42 C41 H41A 109.1 . . ?
 C42 C41 H41B 109.1 . . ?
 C43 C42 C41 120.09(18) . . ?
 C43 C42 C47 118.44(18) . . ?
 C47 C42 C41 121.44(19) . . ?
 C42 C43 H43 119.4 . . ?
 C42 C43 C44 121.15(19) . . ?
 C44 C43 H43 119.4 . . ?
 O9 C44 C43 124.51(18) . . ?
 O9 C44 C45 115.38(18) . . ?
 C45 C44 C43 120.11(19) . . ?
 C44 C45 C1 120.32(18) . . ?
 C46 C45 C1 121.03(18) . . ?
 C46 C45 C44 118.57(19) . . ?
 C45 C46 H46 119.3 . . ?
 C47 C46 C45 121.38(19) . . ?
 C47 C46 H46 119.3 . . ?
 O10 C47 C42 117.31(18) . . ?
 O10 C47 C46 122.64(19) . . ?
 C46 C47 C42 120.05(19) . . ?
 O9 C48 H48A 110.4 . . ?
 O9 C48 H48B 110.4 . . ?
 O9 C48 C49 106.65(19) . . ?
 H48A C48 H48B 108.6 . . ?
 C49 C48 H48A 110.4 . . ?
 C49 C48 H48B 110.4 . . ?
 C48 C49 H49A 109.5 . . ?
 C48 C49 H49B 109.5 . . ?
 C48 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 O10 C50 H50A 110.1 . . ?
 O10 C50 H50B 110.1 . . ?
 O10 C50 C51 108.1(2) . . ?
 H50A C50 H50B 108.4 . . ?
 C51 C50 H50A 110.1 . . ?
 C51 C50 H50B 110.1 . . ?
 C50 C51 H51A 109.5 . . ?
 C50 C51 H51B 109.5 . . ?
 C50 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
