data_191126_bo5e_0m
_audit_creation_date               2019-11-27
_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           'C54 H48 B2 O2, C H2 Cl2'
_chemical_formula_sum              'C55 H50 B2 Cl2 O2'
_chemical_formula_weight           835.47
_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'
 'B' 'B' 0.0013 0.0007 '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'
 '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/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     14.345(6)
_cell_length_b                     15.450(6)
_cell_length_c                     20.591(9)
_cell_angle_alpha                  90
_cell_angle_beta                   99.88(2)
_cell_angle_gamma                  90
_cell_volume                       4496(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9933
_cell_measurement_temperature      170(2)
_cell_measurement_theta_max        26.36
_cell_measurement_theta_min        2.88
_shelx_estimated_absorpt_T_max     0.965
_shelx_estimated_absorpt_T_min     0.931
_exptl_absorpt_coefficient_mu      0.187
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.6898
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9254.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.234
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1760
_exptl_crystal_size_max            0.39
_exptl_crystal_size_mid            0.23
_exptl_crystal_size_min            0.19
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0619
_diffrn_reflns_av_unetI/netI       0.0364
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              62483
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.405
_diffrn_reflns_theta_min           2.306
_diffrn_ambient_temperature        170.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.997
_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                  6606
_reflns_number_total               9215
_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           0.666
_refine_diff_density_min           -0.870
_refine_diff_density_rms           0.081
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       588
_refine_ls_number_reflns           9215
_refine_ls_number_restraints       99
_refine_ls_R_factor_all            0.1017
_refine_ls_R_factor_gt             0.0735
_refine_ls_restrained_S_all        1.052
_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)+(0.1248P)²+4.0678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2018
_refine_ls_wR_factor_ref           0.2315
_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. Restrained distances
 Cl1-C55 \\sim Cl1A-C55A
 with sigma of 0.02
 Cl2-C55 \\sim Cl2A-C55A
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
3. Rigid bond restraints
 Cl1, Cl2, C55, Cl1A, Cl2A, C55A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C55 \\sim Cl1A \\sim Cl2A \\sim C55A: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C55A(H55C,H55D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C16(H16), C19(H19),
 C22(H22), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C39(H39),
  C46(H46), C48(H48)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_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
 O1 O 0.40720(12) 0.35035(11) 0.71016(9) 0.0309(4) Uani 1 1 d . . . . .
 O2 O 0.55820(12) 0.67406(11) 0.76919(8) 0.0302(4) Uani 1 1 d . . . . .
 C1 C 0.6897(2) 0.1908(2) 1.08964(14) 0.0436(7) Uani 1 1 d . . . . .
 H1 H 0.723344 0.224206 1.124802 0.052 Uiso 1 1 calc R . . . .
 C2 C 0.6872(2) 0.1007(2) 1.09384(16) 0.0490(8) Uani 1 1 d . . . . .
 H2 H 0.719355 0.072567 1.132257 0.059 Uiso 1 1 calc R . . . .
 C3 C 0.6383(2) 0.0519(2) 1.04248(16) 0.0493(8) Uani 1 1 d . . . . .
 H3 H 0.636685 -0.009320 1.046404 0.059 Uiso 1 1 calc R . . . .
 C4 C 0.5918(2) 0.0913(2) 0.98545(15) 0.0433(7) Uani 1 1 d . . . . .
 H4 H 0.558727 0.057747 0.950210 0.052 Uiso 1 1 calc R . . . .
 C5 C 0.59480(19) 0.18118(19) 0.98111(13) 0.0358(6) Uani 1 1 d . . . . .
 C6 C 0.6422(2) 0.23081(19) 1.03315(13) 0.0378(6) Uani 1 1 d . . . . .
 C7 C 0.6342(2) 0.32686(19) 1.01783(13) 0.0383(6) Uani 1 1 d . . . . .
 C8 C 0.58232(19) 0.32541(17) 0.94713(13) 0.0326(6) Uani 1 1 d . . . . .
 C9 C 0.55720(18) 0.24006(17) 0.92707(13) 0.0323(6) Uani 1 1 d . . . . .
 C10 C 0.50663(18) 0.22517(17) 0.86457(13) 0.0323(6) Uani 1 1 d . . . . .
 H10 H 0.487282 0.168057 0.851498 0.039 Uiso 1 1 calc R . . . .
 C11 C 0.48388(18) 0.29425(16) 0.82045(12) 0.0294(5) Uani 1 1 d . . . . .
 C12 C 0.51322(17) 0.37927(16) 0.83998(12) 0.0276(5) Uani 1 1 d . . . . .
 C13 C 0.56139(19) 0.39440(17) 0.90466(13) 0.0328(6) Uani 1 1 d . . . . .
 H13 H 0.579209 0.451488 0.918796 0.039 Uiso 1 1 calc R . . . .
 C14 C 0.49431(17) 0.44894(16) 0.79097(12) 0.0270(5) Uani 1 1 d . . . . .
 C15 C 0.44221(17) 0.43189(16) 0.72803(12) 0.0281(5) Uani 1 1 d . . . . .
 C16 C 0.42403(18) 0.49507(16) 0.68043(12) 0.0300(5) Uani 1 1 d . . . . .
 H16 H 0.387242 0.481003 0.638887 0.036 Uiso 1 1 calc R . . . .
 C17 C 0.45844(17) 0.57979(16) 0.69168(12) 0.0280(5) Uani 1 1 d . . . . .
 C18 C 0.51388(17) 0.59544(16) 0.75377(12) 0.0280(5) Uani 1 1 d . . . . .
 C19 C 0.52928(17) 0.53294(16) 0.80197(12) 0.0278(5) Uani 1 1 d . . . . .
 H19 H 0.564698 0.547330 0.843905 0.033 Uiso 1 1 calc R . . . .
 C20 C 0.43824(18) 0.65012(16) 0.64327(12) 0.0297(5) Uani 1 1 d . . . . .
 C21 C 0.48694(18) 0.72932(16) 0.65752(12) 0.0293(5) Uani 1 1 d . . . . .
 C22 C 0.46818(18) 0.79855(17) 0.61310(12) 0.0309(5) Uani 1 1 d . . . . .
 H22 H 0.502097 0.851306 0.621565 0.037 Uiso 1 1 calc R . . . .
 C23 C 0.40052(19) 0.79007(17) 0.55713(13) 0.0319(6) Uani 1 1 d . . . . .
 C24 C 0.3501(2) 0.71203(18) 0.54432(13) 0.0358(6) Uani 1 1 d . . . . .
 C25 C 0.3696(2) 0.64236(17) 0.58616(13) 0.0356(6) Uani 1 1 d . . . . .
 H25 H 0.336742 0.589291 0.576405 0.043 Uiso 1 1 calc R . . . .
 C26 C 0.2762(2) 0.7195(2) 0.48187(16) 0.0497(8) Uani 1 1 d . . . . .
 C27 C 0.2940(2) 0.81082(19) 0.45963(14) 0.0389(6) Uani 1 1 d . . . . .
 C28 C 0.36521(19) 0.85106(17) 0.50384(13) 0.0334(6) Uani 1 1 d . . . . .
 C29 C 0.3920(2) 0.93575(18) 0.49335(14) 0.0390(6) Uani 1 1 d . . . . .
 H29 H 0.439528 0.963788 0.523979 0.047 Uiso 1 1 calc R . . . .
 C30 C 0.3477(2) 0.9783(2) 0.43709(15) 0.0426(7) Uani 1 1 d . . . . .
 H30 H 0.365736 1.035828 0.428635 0.051 Uiso 1 1 calc R . . . .
 C31 C 0.2777(2) 0.9377(2) 0.39333(15) 0.0434(7) Uani 1 1 d . . . . .
 H31 H 0.248205 0.967786 0.355023 0.052 Uiso 1 1 calc R . . . .
 C32 C 0.2496(2) 0.8541(2) 0.40419(15) 0.0442(7) Uani 1 1 d . . . . .
 H32 H 0.200717 0.826897 0.374093 0.053 Uiso 1 1 calc R . . . .
 C33 C 0.5740(2) 0.3722(2) 1.06277(15) 0.0490(8) Uani 1 1 d . . . . .
 H33A H 0.563674 0.432650 1.049087 0.073 Uiso 1 1 calc GR . . . .
 H33B H 0.607050 0.369980 1.108522 0.073 Uiso 1 1 calc GR . . . .
 H33C H 0.512810 0.342700 1.059331 0.073 Uiso 1 1 calc GR . . . .
 C34 C 0.7306(2) 0.3706(2) 1.02403(16) 0.0545(9) Uani 1 1 d . . . . .
 H34A H 0.768073 0.341920 0.994706 0.082 Uiso 1 1 calc GR . . . .
 H34B H 0.763755 0.366261 1.069674 0.082 Uiso 1 1 calc GR . . . .
 H34C H 0.722060 0.431701 1.011675 0.082 Uiso 1 1 calc GR . . . .
 C35 C 0.38556(18) 0.18960(16) 0.72525(12) 0.0287(5) Uani 1 1 d . . . . .
 C36 C 0.44006(19) 0.13054(17) 0.69616(14) 0.0355(6) Uani 1 1 d . . . . .
 C37 C 0.4024(2) 0.05035(18) 0.67565(15) 0.0407(7) Uani 1 1 d . . . . .
 H37 H 0.439719 0.011109 0.655529 0.049 Uiso 1 1 calc R . . . .
 C38 C 0.3124(2) 0.02566(17) 0.68350(14) 0.0375(6) Uani 1 1 d . . . . .
 C39 C 0.2598(2) 0.08336(18) 0.71421(14) 0.0367(6) Uani 1 1 d . . . . .
 H39 H 0.198468 0.067104 0.721256 0.044 Uiso 1 1 calc R . . . .
 C40 C 0.29520(19) 0.16459(17) 0.73490(13) 0.0328(6) Uani 1 1 d . . . . .
 C41 C 0.5396(2) 0.1527(2) 0.6876(2) 0.0569(9) Uani 1 1 d . . . . .
 H41A H 0.538189 0.181375 0.645009 0.085 Uiso 1 1 calc GR . . . .
 H41B H 0.577165 0.099547 0.689103 0.085 Uiso 1 1 calc GR . . . .
 H41C H 0.568023 0.191549 0.723159 0.085 Uiso 1 1 calc GR . . . .
 C42 C 0.2704(3) -0.05936(19) 0.65749(19) 0.0559(9) Uani 1 1 d . . . . .
 H42A H 0.218353 -0.074865 0.680444 0.084 Uiso 1 1 calc GR . . . .
 H42B H 0.319186 -0.104422 0.664940 0.084 Uiso 1 1 calc GR . . . .
 H42C H 0.246451 -0.054153 0.610137 0.084 Uiso 1 1 calc GR . . . .
 C43 C 0.2355(2) 0.2258(2) 0.76774(17) 0.0483(8) Uani 1 1 d . . . . .
 H43A H 0.257684 0.225285 0.815487 0.072 Uiso 1 1 calc GR . . . .
 H43B H 0.169249 0.207232 0.758297 0.072 Uiso 1 1 calc GR . . . .
 H43C H 0.240957 0.284467 0.750745 0.072 Uiso 1 1 calc GR . . . .
 C44 C 0.61168(17) 0.82458(16) 0.74715(12) 0.0294(5) Uani 1 1 d . . . . .
 C45 C 0.57732(19) 0.88482(18) 0.78811(14) 0.0363(6) Uani 1 1 d . . . . .
 C46 C 0.6304(2) 0.95876(19) 0.80854(15) 0.0434(7) Uani 1 1 d . . . . .
 H46 H 0.605786 1.000115 0.835244 0.052 Uiso 1 1 calc R . . . .
 C47 C 0.7176(2) 0.97337(18) 0.79102(15) 0.0410(7) Uani 1 1 d . . . . .
 C48 C 0.7503(2) 0.91441(18) 0.74986(15) 0.0395(6) Uani 1 1 d . . . . .
 H48 H 0.809925 0.923984 0.736897 0.047 Uiso 1 1 calc R . . . .
 C49 C 0.69848(19) 0.84162(17) 0.72694(14) 0.0344(6) Uani 1 1 d . . . . .
 C50 C 0.4848(2) 0.8708(2) 0.8113(2) 0.0584(9) Uani 1 1 d . . . . .
 H50A H 0.435347 0.858446 0.773402 0.088 Uiso 1 1 calc GR . . . .
 H50B H 0.468074 0.923056 0.833756 0.088 Uiso 1 1 calc GR . . . .
 H50C H 0.490738 0.821839 0.841999 0.088 Uiso 1 1 calc GR . . . .
 C51 C 0.7762(3) 1.0513(2) 0.8155(2) 0.0694(11) Uani 1 1 d . . . . .
 H51A H 0.839669 1.032576 0.836106 0.104 Uiso 1 1 calc GR . . . .
 H51B H 0.746135 1.082275 0.847922 0.104 Uiso 1 1 calc GR . . . .
 H51C H 0.780919 1.089730 0.778331 0.104 Uiso 1 1 calc GR . . . .
 C52 C 0.7367(3) 0.7823(2) 0.6792(2) 0.0603(10) Uani 1 1 d . . . . .
 H52A H 0.780065 0.740173 0.703880 0.090 Uiso 1 1 calc GR . . . .
 H52B H 0.770769 0.816680 0.650767 0.090 Uiso 1 1 calc GR . . . .
 H52C H 0.684167 0.751751 0.652001 0.090 Uiso 1 1 calc GR . . . .
 C53 C 0.1760(3) 0.7130(3) 0.4988(2) 0.0826(15) Uani 1 1 d . . . . .
 H53A H 0.165087 0.653929 0.513195 0.124 Uiso 1 1 calc GR . . . .
 H53B H 0.129234 0.727161 0.459759 0.124 Uiso 1 1 calc GR . . . .
 H53C H 0.169940 0.753712 0.534360 0.124 Uiso 1 1 calc GR . . . .
 C54 C 0.2932(4) 0.6530(3) 0.4297(2) 0.0937(18) Uani 1 1 d . . . . .
 H54A H 0.359663 0.655083 0.424161 0.141 Uiso 1 1 calc GR . . . .
 H54B H 0.252572 0.666617 0.387617 0.141 Uiso 1 1 calc GR . . . .
 H54C H 0.278144 0.594920 0.443949 0.141 Uiso 1 1 calc GR . . . .
 B1 B 0.4265(2) 0.28016(19) 0.75097(14) 0.0297(6) Uani 1 1 d . . . . .
 B2 B 0.5529(2) 0.74056(18) 0.72448(14) 0.0284(6) Uani 1 1 d . . . . .
 Cl1 Cl 0.43276(14) 0.26890(15) 0.55220(10) 0.1052(8) Uani 0.739(3) 1 d D U P A 1
 Cl2 Cl 0.4121(2) 0.43623(16) 0.49568(12) 0.1180(9) Uani 0.739(3) 1 d D U P A 1
 C55 C 0.3819(7) 0.3302(6) 0.4872(5) 0.115(2) Uani 0.739(3) 1 d D U P A 1
 H55A H 0.401172 0.307498 0.446504 0.138 Uiso 0.739(3) 1 calc R . P A 1
 H55B H 0.312261 0.324854 0.482157 0.138 Uiso 0.739(3) 1 calc R . P A 1
 Cl1A Cl 0.3394(9) 0.3879(10) 0.4836(6) 0.202(4) Uani 0.261(3) 1 d D U P A 2
 Cl2A Cl 0.5011(8) 0.4642(7) 0.5223(5) 0.173(3) Uani 0.261(3) 1 d D U P A 2
 C55A C 0.4518(15) 0.3620(14) 0.5233(16) 0.150(4) Uani 0.261(3) 1 d D U P A 2
 H55C H 0.483136 0.319399 0.498280 0.180 Uiso 0.261(3) 1 calc R . P A 2
 H55D H 0.452258 0.340672 0.568668 0.180 Uiso 0.261(3) 1 calc R . P A 2


_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
 O1 C15 1.383(3) . ?
 O1 B1 1.371(3) . ?
 O2 C18 1.383(3) . ?
 O2 B2 1.373(3) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.395(5) . ?
 C1 C6 1.388(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.388(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.388(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.393(4) . ?
 C5 C6 1.396(4) . ?
 C5 C9 1.466(4) . ?
 C6 C7 1.518(4) . ?
 C7 C8 1.517(4) . ?
 C7 C33 1.538(4) . ?
 C7 C34 1.525(4) . ?
 C8 C9 1.410(4) . ?
 C8 C13 1.379(4) . ?
 C9 C10 1.384(4) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.403(4) . ?
 C11 C12 1.416(3) . ?
 C11 B1 1.539(4) . ?
 C12 C13 1.411(4) . ?
 C12 C14 1.469(3) . ?
 C13 H13 0.9500 . ?
 C14 C15 1.405(3) . ?
 C14 C19 1.396(3) . ?
 C15 C16 1.376(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.404(3) . ?
 C17 C18 1.406(3) . ?
 C17 C20 1.469(3) . ?
 C18 C19 1.375(4) . ?
 C19 H19 0.9500 . ?
 C20 C21 1.415(3) . ?
 C20 C25 1.403(4) . ?
 C21 C22 1.403(4) . ?
 C21 B2 1.542(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.380(4) . ?
 C23 C24 1.407(4) . ?
 C23 C28 1.469(4) . ?
 C24 C25 1.377(4) . ?
 C24 C26 1.524(4) . ?
 C25 H25 0.9500 . ?
 C26 C27 1.518(4) . ?
 C26 C53 1.540(5) . ?
 C26 C54 1.536(5) . ?
 C27 C28 1.392(4) . ?
 C27 C32 1.381(4) . ?
 C28 C29 1.391(4) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.388(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.380(5) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.384(4) . ?
 C32 H32 0.9500 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 C36 1.401(4) . ?
 C35 C40 1.399(4) . ?
 C35 B1 1.573(4) . ?
 C36 C37 1.388(4) . ?
 C36 C41 1.507(4) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.381(4) . ?
 C38 C39 1.388(4) . ?
 C38 C42 1.505(4) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.393(4) . ?
 C40 C43 1.511(4) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 C45 1.401(4) . ?
 C44 C49 1.404(4) . ?
 C44 B2 1.575(4) . ?
 C45 C46 1.397(4) . ?
 C45 C50 1.501(4) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.378(4) . ?
 C47 C48 1.380(4) . ?
 C47 C51 1.504(4) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.386(4) . ?
 C49 C52 1.514(4) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 Cl1 C55 1.698(9) . ?
 Cl2 C55 1.696(10) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 Cl1A C55A 1.725(19) . ?
 Cl2A Cl2A 1.434(19) 3_666 ?
 Cl2A C55A 1.732(19) . ?
 C55A H55C 0.9900 . ?
 C55A H55D 0.9900 . ?

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
 B1 O1 C15 122.1(2) . . ?
 B2 O2 C18 122.2(2) . . ?
 C2 C1 H1 120.6 . . ?
 C6 C1 H1 120.6 . . ?
 C6 C1 C2 118.8(3) . . ?
 C1 C2 H2 119.7 . . ?
 C3 C2 C1 120.7(3) . . ?
 C3 C2 H2 119.7 . . ?
 C2 C3 H3 119.6 . . ?
 C2 C3 C4 120.9(3) . . ?
 C4 C3 H3 119.6 . . ?
 C3 C4 H4 120.8 . . ?
 C3 C4 C5 118.4(3) . . ?
 C5 C4 H4 120.8 . . ?
 C4 C5 C6 121.0(3) . . ?
 C4 C5 C9 131.0(3) . . ?
 C6 C5 C9 108.0(2) . . ?
 C1 C6 C5 120.2(3) . . ?
 C1 C6 C7 128.2(3) . . ?
 C5 C6 C7 111.6(2) . . ?
 C6 C7 C33 110.5(2) . . ?
 C6 C7 C34 112.4(3) . . ?
 C8 C7 C6 101.1(2) . . ?
 C8 C7 C33 110.5(2) . . ?
 C8 C7 C34 112.0(2) . . ?
 C34 C7 C33 110.1(3) . . ?
 C9 C8 C7 110.7(2) . . ?
 C13 C8 C7 127.9(2) . . ?
 C13 C8 C9 121.3(2) . . ?
 C8 C9 C5 108.4(2) . . ?
 C10 C9 C5 131.9(3) . . ?
 C10 C9 C8 119.7(2) . . ?
 C9 C10 H10 119.9 . . ?
 C9 C10 C11 120.1(2) . . ?
 C11 C10 H10 119.9 . . ?
 C10 C11 C12 119.8(2) . . ?
 C10 C11 B1 121.5(2) . . ?
 C12 C11 B1 118.7(2) . . ?
 C11 C12 C14 118.3(2) . . ?
 C13 C12 C11 119.7(2) . . ?
 C13 C12 C14 122.0(2) . . ?
 C8 C13 C12 119.3(2) . . ?
 C8 C13 H13 120.4 . . ?
 C12 C13 H13 120.4 . . ?
 C15 C14 C12 120.2(2) . . ?
 C19 C14 C12 123.4(2) . . ?
 C19 C14 C15 116.3(2) . . ?
 O1 C15 C14 121.8(2) . . ?
 C16 C15 O1 116.2(2) . . ?
 C16 C15 C14 122.0(2) . . ?
 C15 C16 H16 119.1 . . ?
 C15 C16 C17 121.7(2) . . ?
 C17 C16 H16 119.1 . . ?
 C16 C17 C18 116.0(2) . . ?
 C16 C17 C20 123.7(2) . . ?
 C18 C17 C20 120.3(2) . . ?
 O2 C18 C17 121.7(2) . . ?
 C19 C18 O2 116.1(2) . . ?
 C19 C18 C17 122.1(2) . . ?
 C14 C19 H19 119.1 . . ?
 C18 C19 C14 121.8(2) . . ?
 C18 C19 H19 119.1 . . ?
 C21 C20 C17 117.8(2) . . ?
 C25 C20 C17 122.3(2) . . ?
 C25 C20 C21 119.9(2) . . ?
 C20 C21 B2 119.2(2) . . ?
 C22 C21 C20 119.4(2) . . ?
 C22 C21 B2 121.1(2) . . ?
 C21 C22 H22 120.0 . . ?
 C23 C22 C21 120.1(2) . . ?
 C23 C22 H22 120.0 . . ?
 C22 C23 C24 120.2(2) . . ?
 C22 C23 C28 131.8(2) . . ?
 C24 C23 C28 108.0(2) . . ?
 C23 C24 C26 110.7(2) . . ?
 C25 C24 C23 120.7(2) . . ?
 C25 C24 C26 128.6(3) . . ?
 C20 C25 H25 120.2 . . ?
 C24 C25 C20 119.7(2) . . ?
 C24 C25 H25 120.2 . . ?
 C24 C26 C53 110.2(3) . . ?
 C24 C26 C54 111.6(3) . . ?
 C27 C26 C24 101.3(2) . . ?
 C27 C26 C53 110.0(3) . . ?
 C27 C26 C54 110.8(3) . . ?
 C54 C26 C53 112.4(4) . . ?
 C28 C27 C26 111.1(2) . . ?
 C32 C27 C26 128.4(3) . . ?
 C32 C27 C28 120.5(3) . . ?
 C27 C28 C23 108.8(2) . . ?
 C29 C28 C23 130.6(3) . . ?
 C29 C28 C27 120.6(3) . . ?
 C28 C29 H29 120.8 . . ?
 C30 C29 C28 118.4(3) . . ?
 C30 C29 H29 120.8 . . ?
 C29 C30 H30 119.7 . . ?
 C31 C30 C29 120.5(3) . . ?
 C31 C30 H30 119.7 . . ?
 C30 C31 H31 119.4 . . ?
 C30 C31 C32 121.3(3) . . ?
 C32 C31 H31 119.4 . . ?
 C27 C32 C31 118.7(3) . . ?
 C27 C32 H32 120.7 . . ?
 C31 C32 H32 120.7 . . ?
 C7 C33 H33A 109.5 . . ?
 C7 C33 H33B 109.5 . . ?
 C7 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C7 C34 H34A 109.5 . . ?
 C7 C34 H34B 109.5 . . ?
 C7 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C36 C35 B1 121.3(2) . . ?
 C40 C35 C36 118.6(2) . . ?
 C40 C35 B1 119.9(2) . . ?
 C35 C36 C41 120.7(2) . . ?
 C37 C36 C35 119.6(3) . . ?
 C37 C36 C41 119.6(3) . . ?
 C36 C37 H37 118.9 . . ?
 C38 C37 C36 122.3(3) . . ?
 C38 C37 H37 118.9 . . ?
 C37 C38 C39 117.9(2) . . ?
 C37 C38 C42 121.6(3) . . ?
 C39 C38 C42 120.5(3) . . ?
 C38 C39 H39 119.3 . . ?
 C38 C39 C40 121.3(3) . . ?
 C40 C39 H39 119.3 . . ?
 C35 C40 C43 120.0(2) . . ?
 C39 C40 C35 120.2(2) . . ?
 C39 C40 C43 119.7(3) . . ?
 C36 C41 H41A 109.5 . . ?
 C36 C41 H41B 109.5 . . ?
 C36 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C38 C42 H42A 109.5 . . ?
 C38 C42 H42B 109.5 . . ?
 C38 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C40 C43 H43A 109.5 . . ?
 C40 C43 H43B 109.5 . . ?
 C40 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C45 C44 C49 118.4(2) . . ?
 C45 C44 B2 120.0(2) . . ?
 C49 C44 B2 121.6(2) . . ?
 C44 C45 C50 121.2(2) . . ?
 C46 C45 C44 119.6(3) . . ?
 C46 C45 C50 119.2(3) . . ?
 C45 C46 H46 119.1 . . ?
 C47 C46 C45 121.8(3) . . ?
 C47 C46 H46 119.1 . . ?
 C46 C47 C48 118.2(3) . . ?
 C46 C47 C51 121.6(3) . . ?
 C48 C47 C51 120.3(3) . . ?
 C47 C48 H48 119.1 . . ?
 C47 C48 C49 121.7(3) . . ?
 C49 C48 H48 119.1 . . ?
 C44 C49 C52 121.2(3) . . ?
 C48 C49 C44 120.2(3) . . ?
 C48 C49 C52 118.6(3) . . ?
 C45 C50 H50A 109.5 . . ?
 C45 C50 H50B 109.5 . . ?
 C45 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C47 C51 H51A 109.5 . . ?
 C47 C51 H51B 109.5 . . ?
 C47 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 C49 C52 H52A 109.5 . . ?
 C49 C52 H52B 109.5 . . ?
 C49 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C26 C53 H53A 109.5 . . ?
 C26 C53 H53B 109.5 . . ?
 C26 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C26 C54 H54A 109.5 . . ?
 C26 C54 H54B 109.5 . . ?
 C26 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 O1 B1 C11 118.5(2) . . ?
 O1 B1 C35 118.2(2) . . ?
 C11 B1 C35 123.2(2) . . ?
 O2 B2 C21 118.1(2) . . ?
 O2 B2 C44 116.9(2) . . ?
 C21 B2 C44 125.0(2) . . ?
 Cl1 C55 H55A 109.0 . . ?
 Cl1 C55 H55B 109.0 . . ?
 Cl2 C55 Cl1 112.9(6) . . ?
 Cl2 C55 H55A 109.0 . . ?
 Cl2 C55 H55B 109.0 . . ?
 H55A C55 H55B 107.8 . . ?
 Cl2A Cl2A C55A 138.2(16) 3_666 . ?
 Cl1A C55A Cl2A 97.7(13) . . ?
 Cl1A C55A H55C 112.2 . . ?
 Cl1A C55A H55D 112.2 . . ?
 Cl2A C55A H55C 112.2 . . ?
 Cl2A C55A H55D 112.2 . . ?
 H55C C55A H55D 109.8 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
