# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_MaHa066_multiscan2
_database_code_depnum_ccdc_archive 'CCDC 1428692'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C77 H66 B4 Cl6'
_chemical_formula_sum            'C77 H66 B4 Cl6'
_chemical_formula_weight         1247.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3724(3)
_cell_length_b                   16.2620(4)
_cell_length_c                   18.3411(5)
_cell_angle_alpha                68.0340(10)
_cell_angle_beta                 76.1090(10)
_cell_angle_gamma                68.5070(10)
_cell_volume                     3161.58(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.793
_exptl_crystal_size_mid          0.610
_exptl_crystal_size_min          0.465
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            150442
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.206
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12419
_reflns_number_gt                10609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The XXX reported least-squares restraints as shown by 
 _refine_ls_number_restraints key are attributed to DELU keyword in ShelXL 
 input ('rigid bond' restraint for all bonds in the connectivity list. 
 Standard values of 0.01 for both parameters s1 and s2 were used).
 The coordinates of atoms XXX and YYY were constrained to the same value.
 The displacement parameters of atoms XXX and XXX of the residue YYY
 were restrained to the same value with similarity restraint SIMU. 
 The distances between atoms XXX and YYY were restrained during
 refinement to the same value. 
 The Uii displacement parameters of atoms XXX and YYY were restrained with 
 ISOR keyword to approximate isotropic behavior. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+2.1223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12419
_refine_ls_number_parameters     799
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.18966(15) 0.20529(12) 0.39929(10) 0.0125(3) Uani 1 1 d . . . . .
B2 B 0.22463(15) 0.30326(12) 0.46576(11) 0.0136(3) Uani 1 1 d . . . . .
B3 B 0.18293(15) 0.20595(12) 0.90325(10) 0.0130(3) Uani 1 1 d . . . . .
B4 B 0.22859(16) 0.30061(12) 0.96809(11) 0.0143(4) Uani 1 1 d . . . . .
Cl1 Cl 0.11198(3) 0.19817(3) 0.33334(2) 0.01688(10) Uani 1 1 d . . . . .
Cl2 Cl 0.31172(4) 0.36260(3) 0.47795(2) 0.01939(10) Uani 1 1 d . . . . .
Cl3 Cl 0.10044(3) 0.20146(3) 0.83889(2) 0.01745(10) Uani 1 1 d . . . . .
Cl4 Cl 0.32085(4) 0.35793(3) 0.97698(2) 0.02089(10) Uani 1 1 d . . . . .
C1 C 0.23600(13) 0.12093(11) 0.47139(9) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.22408(13) 0.14359(11) 0.53712(9) 0.0126(3) Uani 1 1 d . . . . .
C3 C 0.26841(15) 0.08475(11) 0.61576(10) 0.0175(3) Uani 1 1 d . . . . .
H3A H 0.3446 0.0372 0.6094 0.021 Uiso 1 1 calc R U . . .
H3B H 0.2117 0.0533 0.6520 0.021 Uiso 1 1 calc R U . . .
C4 C 0.28119(15) 0.15607(12) 0.64630(10) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.2813 0.1320 0.7045 0.022 Uiso 1 1 calc R U . . .
H4B H 0.3542 0.1722 0.6211 0.022 Uiso 1 1 calc R U . . .
C5 C 0.17339(14) 0.24037(11) 0.62244(9) 0.0156(3) Uani 1 1 d . . . . .
H5A H 0.1865 0.2981 0.6195 0.019 Uiso 1 1 calc R U . . .
H5B H 0.1039 0.2322 0.6610 0.019 Uiso 1 1 calc R U . . .
C6 C 0.15666(13) 0.24452(11) 0.53967(9) 0.0124(3) Uani 1 1 d . . . . .
C7 C 0.02895(13) 0.26529(11) 0.52922(9) 0.0130(3) Uani 1 1 d . . . . .
C8 C 0.28723(14) 0.02460(11) 0.46744(10) 0.0150(3) Uani 1 1 d . . . . .
C9 C 0.35819(14) 0.00863(12) 0.39912(10) 0.0184(3) Uani 1 1 d . . . . .
H9 H 0.3743 0.0595 0.3562 0.022 Uiso 1 1 calc R U . . .
C10 C 0.40535(15) -0.08059(13) 0.39323(12) 0.0241(4) Uani 1 1 d . . . . .
H10 H 0.4531 -0.0903 0.3464 0.029 Uiso 1 1 calc R U . . .
C11 C 0.38297(17) -0.15557(12) 0.45550(12) 0.0269(4) Uani 1 1 d . . . . .
H11 H 0.4163 -0.2168 0.4517 0.032 Uiso 1 1 calc R U . . .
C12 C 0.31193(18) -0.14092(12) 0.52315(12) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.2959 -0.1921 0.5657 0.032 Uiso 1 1 calc R U . . .
C13 C 0.26379(16) -0.05138(12) 0.52914(10) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.2145 -0.0419 0.5756 0.024 Uiso 1 1 calc R U . . .
C14 C -0.03103(14) 0.19474(11) 0.58243(10) 0.0160(3) Uani 1 1 d . . . . .
C15 C -0.03718(15) 0.12738(12) 0.55475(10) 0.0192(4) Uani 1 1 d . . . . .
H15 H -0.0045 0.1276 0.5022 0.023 Uiso 1 1 calc R U . . .
C16 C -0.09022(16) 0.06034(14) 0.60282(11) 0.0262(4) Uani 1 1 d . . . . .
H16 H -0.0933 0.0150 0.5831 0.031 Uiso 1 1 calc R U . . .
C17 C -0.13854(18) 0.05929(15) 0.67919(12) 0.0309(5) Uani 1 1 d . . . . .
H17 H -0.1739 0.0128 0.7123 0.037 Uiso 1 1 calc R U . . .
C18 C -0.13510(17) 0.12635(15) 0.70707(11) 0.0309(4) Uani 1 1 d . . . . .
H18 H -0.1694 0.1264 0.7593 0.037 Uiso 1 1 calc R U . . .
C19 C -0.08184(15) 0.19363(13) 0.65935(11) 0.0233(4) Uani 1 1 d . . . . .
H19 H -0.0800 0.2392 0.6792 0.028 Uiso 1 1 calc R U . . .
C20 C 0.22440(13) 0.29529(11) 0.38306(9) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.13426(14) 0.38937(11) 0.36756(9) 0.0138(3) Uani 1 1 d . . . . .
C22 C 0.15699(15) 0.47868(11) 0.31189(10) 0.0185(3) Uani 1 1 d . . . . .
H22A H 0.1495 0.4878 0.2566 0.022 Uiso 1 1 calc R U . . .
H22B H 0.2361 0.4786 0.3143 0.022 Uiso 1 1 calc R U . . .
C23 C 0.06254(18) 0.55399(13) 0.34232(13) 0.0305(4) Uani 1 1 d . . . . .
H23A H 0.0311 0.6093 0.2975 0.037 Uiso 1 1 calc R U . . .
H23B H 0.0949 0.5732 0.3755 0.037 Uiso 1 1 calc R U . . .
C24 C -0.03351(15) 0.51099(11) 0.39120(11) 0.0200(4) Uani 1 1 d . . . . .
H24A H -0.0659 0.5306 0.4391 0.024 Uiso 1 1 calc R U . . .
H24B H -0.0978 0.5287 0.3596 0.024 Uiso 1 1 calc R U . . .
C25 C 0.02959(14) 0.40714(11) 0.41302(9) 0.0138(3) Uani 1 1 d . . . . .
C26 C -0.02601(14) 0.33917(11) 0.47158(10) 0.0141(3) Uani 1 1 d . . . . .
C27 C 0.33494(14) 0.28187(11) 0.32487(9) 0.0136(3) Uani 1 1 d . . . . .
C28 C 0.32875(15) 0.31335(11) 0.24330(10) 0.0163(3) Uani 1 1 d . . . . .
H28 H 0.2551 0.3473 0.2238 0.020 Uiso 1 1 calc R U . . .
C29 C 0.42886(15) 0.29553(12) 0.19057(10) 0.0196(4) Uani 1 1 d . . . . .
H29 H 0.4236 0.3184 0.1353 0.023 Uiso 1 1 calc R U . . .
C30 C 0.53680(15) 0.24439(12) 0.21838(10) 0.0205(4) Uani 1 1 d . . . . .
H30 H 0.6054 0.2323 0.1823 0.025 Uiso 1 1 calc R U . . .
C31 C 0.54355(15) 0.21117(12) 0.29898(11) 0.0210(4) Uani 1 1 d . . . . .
H31 H 0.6171 0.1755 0.3182 0.025 Uiso 1 1 calc R U . . .
C32 C 0.44358(15) 0.22958(11) 0.35218(10) 0.0175(3) Uani 1 1 d . . . . .
H32 H 0.4494 0.2064 0.4074 0.021 Uiso 1 1 calc R U . . .
C33 C -0.15025(14) 0.35885(11) 0.46075(10) 0.0167(3) Uani 1 1 d . . . . .
C34 C -0.17417(16) 0.35931(12) 0.38999(11) 0.0218(4) Uani 1 1 d . . . . .
H34 H -0.1116 0.3462 0.3502 0.026 Uiso 1 1 calc R U . . .
C35 C -0.28803(17) 0.37868(13) 0.37706(12) 0.0284(4) Uani 1 1 d . . . . .
H35 H -0.3029 0.3776 0.3290 0.034 Uiso 1 1 calc R U . . .
C36 C -0.37990(16) 0.39948(13) 0.43386(13) 0.0305(5) Uani 1 1 d . . . . .
H36 H -0.4580 0.4130 0.4249 0.037 Uiso 1 1 calc R U . . .
C37 C -0.35784(16) 0.40054(14) 0.50374(13) 0.0317(5) Uani 1 1 d . . . . .
H37 H -0.4211 0.4154 0.5427 0.038 Uiso 1 1 calc R U . . .
C38 C -0.24342(16) 0.38001(13) 0.51759(12) 0.0256(4) Uani 1 1 d . . . . .
H38 H -0.2290 0.3805 0.5660 0.031 Uiso 1 1 calc R U . . .
C39 C 0.23246(13) 0.12017(11) 0.97399(9) 0.0132(3) Uani 1 1 d . . . . .
C40 C 0.22739(13) 0.14174(11) 1.03926(9) 0.0133(3) Uani 1 1 d . . . . .
C41 C 0.27706(15) 0.08188(12) 1.11608(10) 0.0184(3) Uani 1 1 d . . . . .
H41A H 0.3522 0.0344 1.1075 0.022 Uiso 1 1 calc R U . . .
H41B H 0.2217 0.0503 1.1541 0.022 Uiso 1 1 calc R U . . .
C42 C 0.29469(15) 0.15224(12) 1.14545(10) 0.0197(4) Uani 1 1 d . . . . .
H42A H 0.2988 0.1275 1.2033 0.024 Uiso 1 1 calc R U . . .
H42B H 0.3671 0.1682 1.1180 0.024 Uiso 1 1 calc R U . . .
C43 C 0.18613(15) 0.23700(12) 1.12471(10) 0.0170(3) Uani 1 1 d . . . . .
H43A H 0.2009 0.2944 1.1209 0.020 Uiso 1 1 calc R U . . .
H43B H 0.1185 0.2287 1.1653 0.020 Uiso 1 1 calc R U . . .
C44 C 0.16280(14) 0.24236(11) 1.04346(9) 0.0130(3) Uani 1 1 d . . . . .
C45 C 0.03368(14) 0.26412(11) 1.03649(9) 0.0139(3) Uani 1 1 d . . . . .
C46 C 0.28041(14) 0.02394(11) 0.96965(10) 0.0159(3) Uani 1 1 d . . . . .
C47 C 0.34671(15) 0.00768(12) 0.90013(11) 0.0192(4) Uani 1 1 d . . . . .
H47 H 0.3615 0.0584 0.8564 0.023 Uiso 1 1 calc R U . . .
C48 C 0.39110(16) -0.08161(13) 0.89419(12) 0.0253(4) Uani 1 1 d . . . . .
H48 H 0.4357 -0.0915 0.8466 0.030 Uiso 1 1 calc R U . . .
C49 C 0.37053(18) -0.15623(13) 0.95752(13) 0.0295(4) Uani 1 1 d . . . . .
H49 H 0.4019 -0.2174 0.9537 0.035 Uiso 1 1 calc R U . . .
C50 C 0.30424(18) -0.14144(13) 1.02637(12) 0.0285(4) Uani 1 1 d . . . . .
H50 H 0.2897 -0.1926 1.0697 0.034 Uiso 1 1 calc R U . . .
C51 C 0.25858(17) -0.05188(12) 1.03247(11) 0.0220(4) Uani 1 1 d . . . . .
H51 H 0.2122 -0.0423 1.0798 0.026 Uiso 1 1 calc R U . . .
C52 C -0.02428(14) 0.19211(11) 1.08995(10) 0.0163(3) Uani 1 1 d . . . . .
C53 C -0.03782(15) 0.13012(12) 1.05923(10) 0.0194(4) Uani 1 1 d . . . . .
H53 H -0.0120 0.1353 1.0050 0.023 Uiso 1 1 calc R U . . .
C54 C -0.08830(17) 0.06126(14) 1.10654(12) 0.0271(4) Uani 1 1 d . . . . .
H54 H -0.0962 0.0195 1.0847 0.033 Uiso 1 1 calc R U . . .
C55 C -0.12713(18) 0.05317(15) 1.18533(12) 0.0321(5) Uani 1 1 d . . . . .
H55 H -0.1609 0.0056 1.2180 0.039 Uiso 1 1 calc R U . . .
C56 C -0.11630(18) 0.11517(15) 1.21636(11) 0.0315(5) Uani 1 1 d . . . . .
H56 H -0.1439 0.1104 1.2703 0.038 Uiso 1 1 calc R U . . .
C57 C -0.06555(16) 0.18409(13) 1.16942(11) 0.0240(4) Uani 1 1 d . . . . .
H57 H -0.0588 0.2261 1.1915 0.029 Uiso 1 1 calc R U . . .
C58 C -0.02449(14) 0.33923(11) 0.98112(9) 0.0145(3) Uani 1 1 d . . . . .
C59 C 0.02876(14) 0.40729(11) 0.92005(9) 0.0142(3) Uani 1 1 d . . . . .
C60 C -0.03489(16) 0.51122(12) 0.89865(11) 0.0220(4) Uani 1 1 d . U . . .
H60A H -0.1063 0.5273 0.8744 0.026 Uiso 1 1 calc R U . . .
H60B H -0.0570 0.5319 0.9460 0.026 Uiso 1 1 calc R U . . .
C61 C 0.05196(19) 0.55453(14) 0.84077(16) 0.0443(5) Uani 1 1 d . U . . .
H61A H 0.0794 0.5874 0.8650 0.053 Uiso 1 1 calc R U . . .
H61B H 0.0149 0.6006 0.7933 0.053 Uiso 1 1 calc R U . . .
C62 C 0.15415(16) 0.47946(11) 0.81727(10) 0.0201(3) Uani 1 1 d . U . . .
H62A H 0.2290 0.4827 0.8246 0.024 Uiso 1 1 calc R U . . .
H62B H 0.1564 0.4851 0.7613 0.024 Uiso 1 1 calc R U . . .
C63 C 0.13155(14) 0.38971(11) 0.87253(9) 0.0139(3) Uani 1 1 d . . . . .
C64 C 0.22062(13) 0.29490(11) 0.88631(9) 0.0127(3) Uani 1 1 d . . . . .
C65 C -0.15087(14) 0.35983(11) 0.97556(10) 0.0176(3) Uani 1 1 d . . . . .
C66 C -0.23826(16) 0.37477(12) 1.03772(11) 0.0239(4) Uani 1 1 d . . . . .
H66 H -0.2179 0.3693 1.0865 0.029 Uiso 1 1 calc R U . . .
C67 C -0.35513(16) 0.39765(13) 1.02825(13) 0.0307(5) Uani 1 1 d . . . . .
H67 H -0.4143 0.4079 1.0706 0.037 Uiso 1 1 calc R U . . .
C68 C -0.38561(16) 0.40556(13) 0.95788(14) 0.0325(5) Uani 1 1 d . . . . .
H68 H -0.4655 0.4209 0.9519 0.039 Uiso 1 1 calc R U . . .
C69 C -0.29966(17) 0.39109(14) 0.89586(13) 0.0316(5) Uani 1 1 d . . . . .
H69 H -0.3206 0.3964 0.8474 0.038 Uiso 1 1 calc R U . . .
C70 C -0.18311(16) 0.36883(12) 0.90450(11) 0.0238(4) Uani 1 1 d . . . . .
H70 H -0.1246 0.3596 0.8615 0.029 Uiso 1 1 calc R U . . .
C71 C 0.32800(14) 0.28021(11) 0.82604(10) 0.0145(3) Uani 1 1 d . . . . .
C72 C 0.31883(15) 0.31315(12) 0.74475(10) 0.0164(3) Uani 1 1 d . . . . .
H72 H 0.2447 0.3490 0.7265 0.020 Uiso 1 1 calc R U . . .
C73 C 0.41673(16) 0.29410(12) 0.69051(10) 0.0208(4) Uani 1 1 d . . . . .
H73 H 0.4097 0.3184 0.6354 0.025 Uiso 1 1 calc R U . . .
C74 C 0.52496(16) 0.23956(13) 0.71669(11) 0.0234(4) Uani 1 1 d . . . . .
H74 H 0.5921 0.2268 0.6797 0.028 Uiso 1 1 calc R U . . .
C75 C 0.53426(16) 0.20389(13) 0.79712(11) 0.0232(4) Uani 1 1 d . . . . .
H75 H 0.6078 0.1652 0.8152 0.028 Uiso 1 1 calc R U . . .
C76 C 0.43706(15) 0.22409(12) 0.85160(10) 0.0188(3) Uani 1 1 d . . . . .
H76 H 0.4448 0.1996 0.9066 0.023 Uiso 1 1 calc R U . . .
C77A_1 C 0.5099(3) 0.55892(18) 0.23869(16) 0.0328(5) Uani 0.85 1 d D U P A 1
H77A_1 H 0.5084 0.6089 0.1870 0.039 Uiso 0.85 1 calc R U P A 1
H77B_1 H 0.5746 0.5536 0.2647 0.039 Uiso 0.85 1 calc R U P A 1
Cl5A_1 Cl 0.37363(6) 0.58771(6) 0.29946(4) 0.04277(18) Uani 0.85 1 d D . P A 1
Cl6A_1 Cl 0.53295(7) 0.45307(4) 0.22380(4) 0.03377(16) Uani 0.85 1 d D . P A 1
C77B_1 C 0.4964(9) 0.4552(7) 0.2528(6) 0.0484(4) Uiso 0.1 1 d D U P B 2
H77C_1 H 0.5039 0.4044 0.3041 0.058 Uiso 0.1 1 calc R U P B 2
H77D_1 H 0.4286 0.4584 0.2310 0.058 Uiso 0.1 1 calc R U P B 2
Cl6B_1 Cl 0.6156(6) 0.4292(5) 0.1916(4) 0.0484(4) Uiso 0.1 1 d D U P B 2
Cl5B_1 Cl 0.4700(5) 0.5558(4) 0.2687(4) 0.0466(10) Uiso 0.1 1 d D U P B 2
Cl6C_1 Cl 0.4964(9) 0.4552(7) 0.2528(6) 0.0484(4) Uiso 0.05 1 d D U P C 3
C77C_1 C 0.4700(5) 0.5558(4) 0.2687(4) 0.0466(10) Uiso 0.05 1 d D U P C 3
H77E_1 H 0.5208 0.5899 0.2281 0.056 Uiso 0.05 1 calc R U P C 3
H77F_1 H 0.4952 0.5409 0.3207 0.056 Uiso 0.05 1 calc R U P C 3
Cl5C_1 Cl 0.3301(10) 0.6302(9) 0.2682(8) 0.0429(4) Uiso 0.05 1 d D U P C 3


_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
B1 C1 1.546(2) . ?
B1 C20 1.578(2) . ?
B1 Cl1 1.7734(18) . ?
B2 C20 1.571(2) . ?
B2 C6 1.591(2) . ?
B2 Cl2 1.7836(18) . ?
B3 C39 1.551(2) . ?
B3 C64 1.580(2) . ?
B3 Cl3 1.7713(18) . ?
B4 C64 1.565(2) . ?
B4 C44 1.586(2) . ?
B4 Cl4 1.7837(19) . ?
C1 C2 1.348(2) . ?
C1 C8 1.482(2) . ?
C2 C3 1.503(2) . ?
C2 C6 1.558(2) . ?
C3 C4 1.532(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.530(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.554(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.534(2) . ?
C7 C26 1.349(2) . ?
C7 C14 1.503(2) . ?
C8 C13 1.396(2) . ?
C8 C9 1.399(2) . ?
C9 C10 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.396(2) . ?
C14 C15 1.400(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.497(2) . ?
C20 C27 1.520(2) . ?
C21 C25 1.358(2) . ?
C21 C22 1.511(2) . ?
C22 C23 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.471(2) . ?
C26 C33 1.498(2) . ?
C27 C32 1.396(2) . ?
C27 C28 1.400(2) . ?
C28 C29 1.387(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.391(2) . ?
C33 C34 1.396(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.350(2) . ?
C39 C46 1.482(2) . ?
C40 C41 1.504(2) . ?
C40 C44 1.558(2) . ?
C41 C42 1.532(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.531(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.550(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.531(2) . ?
C45 C58 1.349(2) . ?
C45 C52 1.505(2) . ?
C46 C51 1.397(2) . ?
C46 C47 1.400(2) . ?
C47 C48 1.388(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.397(2) . ?
C52 C53 1.399(2) . ?
C53 C54 1.386(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.472(2) . ?
C58 C65 1.495(2) . ?
C59 C63 1.359(2) . ?
C59 C60 1.519(2) . ?
C60 C61 1.492(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.508(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.501(2) . ?
C64 C71 1.518(2) . ?
C65 C70 1.394(3) . ?
C65 C66 1.397(2) . ?
C66 C67 1.392(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(3) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.398(2) . ?
C71 C72 1.401(2) . ?
C72 C73 1.389(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(2) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77A_1 Cl6A_1 1.753(2) . ?
C77A_1 Cl5A_1 1.792(3) . ?
C77A_1 H77A_1 0.9900 . ?
C77A_1 H77B_1 0.9900 . ?
C77B_1 Cl6B_1 1.648(9) . ?
C77B_1 Cl5B_1 1.670(9) . ?
C77B_1 H77C_1 0.9900 . ?
C77B_1 H77D_1 0.9900 . ?
Cl6C_1 C77C_1 1.670(9) . ?
C77C_1 Cl5C_1 1.710(11) . ?
C77C_1 H77E_1 0.9900 . ?
C77C_1 H77F_1 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
C1 B1 C20 116.58(14) . . ?
C1 B1 Cl1 121.72(12) . . ?
C20 B1 Cl1 121.49(12) . . ?
C20 B2 C6 116.32(14) . . ?
C20 B2 Cl2 121.66(12) . . ?
C6 B2 Cl2 121.55(12) . . ?
C39 B3 C64 116.28(14) . . ?
C39 B3 Cl3 122.12(12) . . ?
C64 B3 Cl3 121.32(12) . . ?
C64 B4 C44 116.29(14) . . ?
C64 B4 Cl4 121.52(13) . . ?
C44 B4 Cl4 121.77(13) . . ?
C2 C1 C8 124.03(14) . . ?
C2 C1 B1 113.71(14) . . ?
C8 C1 B1 122.25(14) . . ?
C1 C2 C3 130.12(14) . . ?
C1 C2 C6 121.15(14) . . ?
C3 C2 C6 108.73(13) . . ?
C2 C3 C4 102.96(13) . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C3 103.52(13) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C4 C5 C6 104.97(12) . . ?
C4 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C5 113.87(13) . . ?
C7 C6 C2 107.50(12) . . ?
C5 C6 C2 103.42(12) . . ?
C7 C6 B2 113.15(13) . . ?
C5 C6 B2 115.93(13) . . ?
C2 C6 B2 101.22(12) . . ?
C26 C7 C14 120.38(14) . . ?
C26 C7 C6 122.63(14) . . ?
C14 C7 C6 116.81(13) . . ?
C13 C8 C9 118.32(15) . . ?
C13 C8 C1 122.01(15) . . ?
C9 C8 C1 119.64(15) . . ?
C10 C9 C8 120.83(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.21(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.73(16) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.26(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.63(17) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 118.07(16) . . ?
C19 C14 C7 122.34(16) . . ?
C15 C14 C7 119.58(15) . . ?
C16 C15 C14 121.00(17) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.25(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.54(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.57(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.55(18) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C27 118.75(13) . . ?
C21 C20 B2 86.09(12) . . ?
C27 C20 B2 121.75(13) . . ?
C21 C20 B1 120.86(13) . . ?
C27 C20 B1 102.45(12) . . ?
B2 C20 B1 107.22(13) . . ?
C25 C21 C20 123.32(14) . . ?
C25 C21 C22 111.11(14) . . ?
C20 C21 C22 124.41(14) . . ?
C21 C22 C23 103.66(14) . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 106.27(14) . . ?
C22 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C23 103.23(14) . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C21 C25 C26 127.61(14) . . ?
C21 C25 C24 110.85(14) . . ?
C26 C25 C24 121.34(14) . . ?
C7 C26 C25 123.81(15) . . ?
C7 C26 C33 122.65(15) . . ?
C25 C26 C33 113.53(14) . . ?
C32 C27 C28 118.48(15) . . ?
C32 C27 C20 120.42(14) . . ?
C28 C27 C20 120.78(14) . . ?
C29 C28 C27 120.79(16) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.19(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.50(16) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.60(16) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.41(16) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C38 C33 C34 118.59(16) . . ?
C38 C33 C26 122.37(16) . . ?
C34 C33 C26 119.00(15) . . ?
C35 C34 C33 120.84(18) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.15(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.73(17) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.47(19) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.22(19) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C46 123.65(15) . . ?
C40 C39 B3 113.61(14) . . ?
C46 C39 B3 122.74(14) . . ?
C39 C40 C41 130.28(15) . . ?
C39 C40 C44 121.15(14) . . ?
C41 C40 C44 108.57(13) . . ?
C40 C41 C42 103.02(13) . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C42 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
C43 C42 C41 103.50(13) . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
C42 C43 C44 104.94(13) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.8 . . ?
C45 C44 C43 114.21(13) . . ?
C45 C44 C40 107.35(13) . . ?
C43 C44 C40 103.63(12) . . ?
C45 C44 B4 113.29(13) . . ?
C43 C44 B4 115.67(14) . . ?
C40 C44 B4 100.84(12) . . ?
C58 C45 C52 120.28(15) . . ?
C58 C45 C44 122.92(15) . . ?
C52 C45 C44 116.55(13) . . ?
C51 C46 C47 118.23(15) . . ?
C51 C46 C39 121.95(15) . . ?
C47 C46 C39 119.79(15) . . ?
C48 C47 C46 120.88(17) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.16(18) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.81(17) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.32(18) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 120.59(18) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C57 C52 C53 118.06(16) . . ?
C57 C52 C45 122.96(16) . . ?
C53 C52 C45 118.97(15) . . ?
C54 C53 C52 121.13(17) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.23(19) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 119.37(18) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 120.71(18) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.48(18) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C45 C58 C59 124.30(15) . . ?
C45 C58 C65 122.21(15) . . ?
C59 C58 C65 113.48(14) . . ?
C63 C59 C58 127.71(15) . . ?
C63 C59 C60 110.91(14) . . ?
C58 C59 C60 121.23(14) . . ?
C61 C60 C59 103.99(14) . . ?
C61 C60 H60A 111.0 . . ?
C59 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
C59 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
C60 C61 C62 109.20(16) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 103.91(14) . . ?
C61 C62 H62A 111.0 . . ?
C63 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C59 C63 C64 122.99(14) . . ?
C59 C63 C62 111.00(14) . . ?
C64 C63 C62 124.76(14) . . ?
C63 C64 C71 119.14(13) . . ?
C63 C64 B4 86.90(12) . . ?
C71 C64 B4 121.27(14) . . ?
C63 C64 B3 120.75(13) . . ?
C71 C64 B3 101.73(12) . . ?
B4 C64 B3 107.50(13) . . ?
C70 C65 C66 118.85(16) . . ?
C70 C65 C58 118.77(15) . . ?
C66 C65 C58 122.32(16) . . ?
C67 C66 C65 120.00(18) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.50(18) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 119.93(18) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 120.68(18) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C76 C71 C72 118.39(15) . . ?
C76 C71 C64 119.87(15) . . ?
C72 C71 C64 121.36(15) . . ?
C73 C72 C71 120.84(16) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 120.09(16) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 119.55(16) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.63(17) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 120.45(16) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
Cl6A_1 C77A_1 Cl5A_1 109.68(14) . . ?
Cl6A_1 C77A_1 H77A_1 109.7 . . ?
Cl5A_1 C77A_1 H77A_1 109.7 . . ?
Cl6A_1 C77A_1 H77B_1 109.7 . . ?
Cl5A_1 C77A_1 H77B_1 109.7 . . ?
H77A_1 C77A_1 H77B_1 108.2 . . ?
Cl6B_1 C77B_1 Cl5B_1 113.8(7) . . ?
Cl6B_1 C77B_1 H77C_1 108.8 . . ?
Cl5B_1 C77B_1 H77C_1 108.8 . . ?
Cl6B_1 C77B_1 H77D_1 108.8 . . ?
Cl5B_1 C77B_1 H77D_1 108.8 . . ?
H77C_1 C77B_1 H77D_1 107.7 . . ?
Cl6C_1 C77C_1 Cl5C_1 118.6(7) . . ?
Cl6C_1 C77C_1 H77E_1 107.7 . . ?
Cl5C_1 C77C_1 H77E_1 107.7 . . ?
Cl6C_1 C77C_1 H77F_1 107.7 . . ?
Cl5C_1 C77C_1 H77F_1 107.7 . . ?
H77E_1 C77C_1 H77F_1 107.1 . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.056

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ae034_a
_database_code_depnum_ccdc_archive 'CCDC 1428693'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 B2 Br4 Cl2'
_chemical_formula_weight         896.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7763(7)
_cell_length_b                   11.4318(8)
_cell_length_c                   15.5909(11)
_cell_angle_alpha                74.252(2)
_cell_angle_beta                 81.811(2)
_cell_angle_gamma                69.779(2)
_cell_volume                     1732.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    4.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22155
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6852
_reflns_number_gt                5629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+1.2470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6852
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.66689(3) 1.18017(4) -0.05375(3) 0.03535(10) Uani 1 1 d . . . . .
C1 C 0.7346(3) 1.5267(2) 0.16653(18) 0.0122(6) Uani 1 1 d . . . . .
B1 B 0.8567(3) 1.5744(3) 0.1439(2) 0.0117(6) Uani 1 1 d . . . . .
Cl1 Cl 1.01242(6) 1.47563(6) 0.11163(4) 0.01463(14) Uani 1 1 d . . . . .
C2 C 0.6626(3) 1.5579(2) 0.23983(18) 0.0118(6) Uani 1 1 d . . . . .
B2 B 0.7276(3) 1.7477(3) 0.2247(2) 0.0134(6) Uani 1 1 d . . . . .
Br2 Br 0.82210(3) 0.97862(3) 0.49815(2) 0.01651(7) Uani 1 1 d . . . . .
Cl2 Cl 0.62058(7) 1.90605(6) 0.22667(5) 0.01984(16) Uani 1 1 d . . . . .
C3 C 0.5339(3) 1.5381(3) 0.2796(2) 0.0176(6) Uani 1 1 d . . . . .
H01C H 0.5489 1.4535 0.3225 0.021 Uiso 1 1 calc R U . . .
H01D H 0.4771 1.5447 0.2328 0.021 Uiso 1 1 calc R U . . .
Br3 Br 1.50107(3) 1.16710(3) 0.42817(2) 0.02952(9) Uani 1 1 d . . . . .
C4 C 0.4721(3) 1.6479(3) 0.3269(2) 0.0203(7) Uani 1 1 d . . . . .
H01A H 0.4049 1.6288 0.3738 0.024 Uiso 1 1 calc R U . . .
H01B H 0.4301 1.7296 0.2839 0.024 Uiso 1 1 calc R U . . .
Br4 Br 0.75035(3) 1.93618(3) -0.25884(2) 0.02109(8) Uani 1 1 d . . . . .
C5 C 0.5904(3) 1.6550(3) 0.36763(19) 0.0157(6) Uani 1 1 d . . . . .
H00H H 0.6100 1.5906 0.4252 0.019 Uiso 1 1 calc R U . . .
H00I H 0.5718 1.7414 0.3778 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7087(3) 1.6257(2) 0.29755(18) 0.0114(6) Uani 1 1 d . . . . .
C7 C 0.8395(3) 1.5308(2) 0.33657(17) 0.0111(5) Uani 1 1 d . . . . .
C26 C 0.9526(3) 1.5598(2) 0.32436(17) 0.0114(6) Uani 1 1 d . . . . .
C8 C 0.7067(3) 1.4472(3) 0.11468(19) 0.0141(6) Uani 1 1 d . . . . .
C25 C 0.9613(2) 1.6869(2) 0.27621(18) 0.0117(6) Uani 1 1 d . . . . .
C9 C 0.7085(3) 1.4850(3) 0.0219(2) 0.0190(6) Uani 1 1 d . . . . .
H9 H 0.7215 1.5647 -0.0076 0.023 Uiso 1 1 calc R U . . .
C24 C 1.0310(3) 1.7565(3) 0.31235(19) 0.0189(6) Uani 1 1 d . . . . .
H00J H 1.1285 1.7180 0.3061 0.023 Uiso 1 1 calc R U . . .
H00L H 1.0041 1.7556 0.3759 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6917(3) 1.4089(3) -0.0285(2) 0.0235(7) Uani 1 1 d . . . . .
H10 H 0.6919 1.4363 -0.0918 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9198(2) 1.7526(2) 0.19310(18) 0.0111(5) Uani 1 1 d . . . . .
C13 C 0.6852(3) 1.3305(3) 0.1564(2) 0.0205(7) Uani 1 1 d . . . . .
H13 H 0.6809 1.3039 0.2197 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9515(3) 1.8771(3) 0.16458(19) 0.0152(6) Uani 1 1 d . . . . .
H00D H 0.8747 1.9495 0.1379 0.018 Uiso 1 1 calc R U . . .
H00E H 1.0285 1.8707 0.1210 0.018 Uiso 1 1 calc R U . . .
C12 C 0.6702(3) 1.2527(3) 0.1062(2) 0.0251(7) Uani 1 1 d . . . . .
H12 H 0.6570 1.1729 0.1350 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9834(3) 1.8938(3) 0.2527(2) 0.0244(7) Uani 1 1 d . . . . .
H01E H 0.9036 1.9477 0.2806 0.029 Uiso 1 1 calc R U . . .
H01F H 1.0537 1.9342 0.2425 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6748(3) 1.2921(3) 0.0154(2) 0.0218(7) Uani 1 1 d . . . . .
C19 C 0.7875(3) 1.3606(3) 0.46627(18) 0.0149(6) Uani 1 1 d . . . . .
H19 H 0.7541 1.4225 0.5011 0.018 Uiso 1 1 calc R U . . .
C18 C 0.7835(3) 1.2365(3) 0.50241(19) 0.0153(6) Uani 1 1 d . . . . .
H18 H 0.7472 1.2136 0.5613 0.018 Uiso 1 1 calc R U . . .
C17 C 0.8328(3) 1.1472(2) 0.45155(18) 0.0127(6) Uani 1 1 d . . . . .
C16 C 0.8897(3) 1.1773(3) 0.36676(18) 0.0146(6) Uani 1 1 d . . . . .
H16 H 0.9256 1.1141 0.3331 0.018 Uiso 1 1 calc R U . . .
C15 C 0.8935(3) 1.3008(3) 0.33185(18) 0.0133(6) Uani 1 1 d . . . . .
H15 H 0.9337 1.3216 0.2739 0.016 Uiso 1 1 calc R U . . .
C33 C 1.0837(3) 1.4638(2) 0.35404(18) 0.0124(6) Uani 1 1 d . . . . .
C27 C 0.8082(3) 1.7879(2) 0.04819(17) 0.0114(5) Uani 1 1 d . . . . .
C38 C 1.1907(3) 1.4503(3) 0.29052(19) 0.0164(6) Uani 1 1 d . . . . .
H38 H 1.1785 1.5034 0.2318 0.020 Uiso 1 1 calc R U . . .
C28 C 0.9156(3) 1.7964(2) -0.01223(18) 0.0132(6) Uani 1 1 d . . . . .
H28 H 1.0017 1.7695 0.0091 0.016 Uiso 1 1 calc R U . . .
C37 C 1.3135(3) 1.3612(3) 0.3118(2) 0.0186(6) Uani 1 1 d . . . . .
H37 H 1.3841 1.3502 0.2676 0.022 Uiso 1 1 calc R U . . .
C29 C 0.8979(3) 1.8436(2) -0.10293(19) 0.0147(6) Uani 1 1 d . . . . .
H29 H 0.9711 1.8498 -0.1437 0.018 Uiso 1 1 calc R U . . .
C36 C 1.3319(3) 1.2884(3) 0.3985(2) 0.0194(6) Uani 1 1 d . . . . .
C30 C 0.7722(3) 1.8816(3) -0.13350(18) 0.0153(6) Uani 1 1 d . . . . .
C35 C 1.2303(3) 1.3023(3) 0.46371(19) 0.0163(6) Uani 1 1 d . . . . .
H35 H 1.2454 1.2537 0.5235 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6645(3) 1.8750(3) -0.07536(19) 0.0171(6) Uani 1 1 d . . . . .
H31 H 0.5786 1.9021 -0.0971 0.021 Uiso 1 1 calc R U . . .
C34 C 1.1054(3) 1.3885(3) 0.44074(19) 0.0149(6) Uani 1 1 d . . . . .
H34 H 1.0342 1.3960 0.4847 0.018 Uiso 1 1 calc R U . . .
C32 C 0.6831(3) 1.8283(3) 0.01544(19) 0.0150(6) Uani 1 1 d . . . . .
H32 H 0.6091 1.8238 0.0558 0.018 Uiso 1 1 calc R U . . .
C20 C 0.8315(2) 1.7185(2) 0.14564(17) 0.0109(5) Uani 1 1 d . . . . .
C14 C 0.8400(3) 1.3955(2) 0.37955(18) 0.0115(6) 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
Br1 C11 1.912(3) . ?
C1 C2 1.346(4) . ?
C1 C8 1.492(4) . ?
C1 B1 1.553(4) . ?
B1 C20 1.583(4) . ?
B1 Cl1 1.761(3) . ?
C2 C3 1.502(4) . ?
C2 C6 1.559(4) . ?
B2 C20 1.568(4) . ?
B2 C6 1.595(4) . ?
B2 Cl2 1.785(3) . ?
B2 C21 2.077(4) . ?
Br2 C17 1.904(3) . ?
C3 C4 1.531(4) . ?
C3 H01C 0.9900 . ?
C3 H01D 0.9900 . ?
Br3 C36 1.898(3) . ?
C4 C5 1.537(4) . ?
C4 H01A 0.9900 . ?
C4 H01B 0.9900 . ?
Br4 C30 1.905(3) . ?
C5 C6 1.561(4) . ?
C5 H00H 0.9900 . ?
C5 H00I 0.9900 . ?
C6 C7 1.537(4) . ?
C7 C26 1.346(4) . ?
C7 C14 1.508(4) . ?
C26 C25 1.471(4) . ?
C26 C33 1.502(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.399(4) . ?
C25 C21 1.359(4) . ?
C25 C24 1.515(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C24 C23 1.541(4) . ?
C24 H00J 0.9900 . ?
C24 H00L 0.9900 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C21 C20 1.489(4) . ?
C21 C22 1.513(4) . ?
C13 C12 1.394(4) . ?
C13 H13 0.9500 . ?
C22 C23 1.538(4) . ?
C22 H00D 0.9900 . ?
C22 H00E 0.9900 . ?
C12 C11 1.364(4) . ?
C12 H12 0.9500 . ?
C23 H01E 0.9900 . ?
C23 H01F 0.9900 . ?
C19 C18 1.391(4) . ?
C19 C14 1.397(4) . ?
C19 H19 0.9500 . ?
C18 C17 1.377(4) . ?
C18 H18 0.9500 . ?
C17 C16 1.382(4) . ?
C16 C15 1.381(4) . ?
C16 H16 0.9500 . ?
C15 C14 1.394(4) . ?
C15 H15 0.9500 . ?
C33 C34 1.394(4) . ?
C33 C38 1.403(4) . ?
C27 C32 1.389(4) . ?
C27 C28 1.398(4) . ?
C27 C20 1.522(3) . ?
C38 C37 1.381(4) . ?
C38 H38 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C37 C36 1.382(4) . ?
C37 H37 0.9500 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C36 C35 1.382(4) . ?
C30 C31 1.378(4) . ?
C35 C34 1.392(4) . ?
C35 H35 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?

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 C8 124.1(2) . . ?
C2 C1 B1 113.3(2) . . ?
C8 C1 B1 122.4(2) . . ?
C1 B1 C20 116.4(2) . . ?
C1 B1 Cl1 121.5(2) . . ?
C20 B1 Cl1 122.0(2) . . ?
C1 C2 C3 129.6(3) . . ?
C1 C2 C6 121.0(2) . . ?
C3 C2 C6 109.3(2) . . ?
C20 B2 C6 116.1(2) . . ?
C20 B2 Cl2 122.4(2) . . ?
C6 B2 Cl2 121.0(2) . . ?
C20 B2 C21 45.63(14) . . ?
C6 B2 C21 117.1(2) . . ?
Cl2 B2 C21 108.54(17) . . ?
C2 C3 C4 102.8(2) . . ?
C2 C3 H01C 111.2 . . ?
C4 C3 H01C 111.2 . . ?
C2 C3 H01D 111.2 . . ?
C4 C3 H01D 111.2 . . ?
H01C C3 H01D 109.1 . . ?
C3 C4 C5 103.8(2) . . ?
C3 C4 H01A 111.0 . . ?
C5 C4 H01A 111.0 . . ?
C3 C4 H01B 111.0 . . ?
C5 C4 H01B 111.0 . . ?
H01A C4 H01B 109.0 . . ?
C4 C5 C6 105.1(2) . . ?
C4 C5 H00H 110.7 . . ?
C6 C5 H00H 110.7 . . ?
C4 C5 H00I 110.7 . . ?
C6 C5 H00I 110.7 . . ?
H00H C5 H00I 108.8 . . ?
C7 C6 C2 106.6(2) . . ?
C7 C6 C5 114.9(2) . . ?
C2 C6 C5 103.0(2) . . ?
C7 C6 B2 113.0(2) . . ?
C2 C6 B2 101.6(2) . . ?
C5 C6 B2 115.6(2) . . ?
C26 C7 C14 120.5(2) . . ?
C26 C7 C6 122.9(2) . . ?
C14 C7 C6 116.1(2) . . ?
C7 C26 C25 123.3(2) . . ?
C7 C26 C33 123.3(2) . . ?
C25 C26 C33 113.3(2) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C1 120.1(2) . . ?
C13 C8 C1 121.8(3) . . ?
C21 C25 C26 126.5(2) . . ?
C21 C25 C24 110.9(2) . . ?
C26 C25 C24 122.4(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C25 C24 C23 102.5(2) . . ?
C25 C24 H00J 111.3 . . ?
C23 C24 H00J 111.3 . . ?
C25 C24 H00L 111.3 . . ?
C23 C24 H00L 111.3 . . ?
H00J C24 H00L 109.2 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C25 C21 C20 123.4(2) . . ?
C25 C21 C22 111.0(2) . . ?
C20 C21 C22 124.6(2) . . ?
C25 C21 B2 93.80(19) . . ?
C20 C21 B2 48.81(15) . . ?
C22 C21 B2 122.3(2) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C21 C22 C23 103.0(2) . . ?
C21 C22 H00D 111.2 . . ?
C23 C22 H00D 111.2 . . ?
C21 C22 H00E 111.2 . . ?
C23 C22 H00E 111.2 . . ?
H00D C22 H00E 109.1 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C22 C23 C24 104.9(2) . . ?
C22 C23 H01E 110.8 . . ?
C24 C23 H01E 110.8 . . ?
C22 C23 H01F 110.8 . . ?
C24 C23 H01F 110.8 . . ?
H01E C23 H01F 108.8 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 Br1 119.4(2) . . ?
C10 C11 Br1 118.9(2) . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 Br2 119.7(2) . . ?
C16 C17 Br2 118.9(2) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C34 C33 C38 118.3(3) . . ?
C34 C33 C26 123.9(2) . . ?
C38 C33 C26 117.7(2) . . ?
C32 C27 C28 118.6(2) . . ?
C32 C27 C20 120.7(2) . . ?
C28 C27 C20 120.1(2) . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 Br3 119.0(2) . . ?
C35 C36 Br3 119.5(2) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 Br4 119.8(2) . . ?
C29 C30 Br4 118.9(2) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C30 C31 C32 119.1(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C21 C20 C27 117.9(2) . . ?
C21 C20 B2 85.6(2) . . ?
C27 C20 B2 124.1(2) . . ?
C21 C20 B1 121.2(2) . . ?
C27 C20 B1 101.9(2) . . ?
B2 C20 B1 106.8(2) . . ?
C15 C14 C19 118.0(2) . . ?
C15 C14 C7 119.6(2) . . ?
C19 C14 C7 122.4(2) . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6

