data_publication_text
_publ_requested_journal          Beilstein.-J.-Org.-Chem.
_publ_section_title              'No title yet'
_publ_section_abstract           'No title yet'
_publ_contact_author_name        'H. A. Wegner'
_publ_contact_author_address     
;Universität Giessen
Institut für Organische Chemie
Heinrich-Buff-Ring 17
35392 Giessen
Germany
;
_publ_contact_author_email       prs@chemie.uni-giessen.de
loop_
_publ_author_name
_publ_author_address
'Wegner, H. A.'
;Universität Giessen
Institut für Organische Chemie
Heinrich-Buff-Ring 17
35392 Giessen
Germany
;
'Hong, L.'
;Universität Giessen
Institut für Organische Chemie
Heinrich-Buff-Ring 17
35392 Giessen
Germany
;
'Logemann, C.'
;Universität Giessen
Institut für Anorganische und Analytische Chemie
Heinrich-Buff-Ring 17
35392 Giessen
Germany
;

 
data_mo_hol109_0ma
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ''
_chemical_formula_sum             'C21 H22.75 B2 Br0.17 N2 O' 
_chemical_formula_weight          354.10

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'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    33.8537(14)
_cell_length_b                    13.8270(6)
_cell_length_c                    24.6202(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90.7730(10)
_cell_angle_gamma                 90
_cell_volume                      11523.5(8)
_cell_formula_units_Z             24
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     9782
_cell_measurement_theta_min       2.29
_cell_measurement_theta_max       27.90
 
_exptl_crystal_description        plates
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.225          
_exptl_crystal_F_000              4478
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.244
_exptl_crystal_size_mid           0.147
_exptl_crystal_size_min           0.137
_exptl_absorpt_coefficient_mu     0.418
_shelx_estimated_absorpt_T_min    0.905
_shelx_estimated_absorpt_T_max    0.945
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.905
_exptl_absorpt_correction_T_max   0.945
_exptl_absorpt_process_details    'SADABS-2014/5, Bruker, Madison, 2014'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'ImuS microfocus source'
_diffrn_measurement_device_type   'BRUKER D8 Venture, Bruker Photon 100 CMOS detector' 
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             425631
_diffrn_reflns_av_unetI/netI      0.0407
_diffrn_reflns_av_R_equivalents   0.0775
_diffrn_reflns_limit_h_min        -44
_diffrn_reflns_limit_h_max        44
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.215
_diffrn_reflns_theta_max          27.960
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              27661
_reflns_number_gt                 20142
_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        'APEX3 v2015.5-2'
_computing_cell_refinement        'APEX3 v2014.5-2'
_computing_data_reduction         'APEX3 v2014.5-2' 
_computing_structure_solution     'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics     'Diamond 4.3'
_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)+(0.1016P)²+27.1329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      intrinsic
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          27661
_refine_ls_number_parameters      1417
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1105
_refine_ls_R_factor_gt            0.0775
_refine_ls_wR_factor_ref          0.2148
_refine_ls_wR_factor_gt           0.1935
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.028
_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 0.70085(2) 0.87000(3) -0.00211(2) 0.03024(10) Uani 1 1 d . . . . .
N9 N 0.89879(6) 0.79534(16) 0.25194(9) 0.0119(4) Uani 1 1 d . . . . .
N10 N 0.90705(6) 0.87759(16) 0.27979(9) 0.0116(4) Uani 1 1 d . . . . .
N3 N 0.59932(6) 0.28705(16) 0.24876(9) 0.0119(4) Uani 1 1 d . . . . .
N4 N 0.59162(6) 0.36911(17) 0.22066(9) 0.0128(4) Uani 1 1 d . . . . .
N8 N 0.77826(6) 0.84655(16) 0.22038(10) 0.0129(5) Uani 1 1 d . . . . .
N1 N 0.56042(7) 0.43264(17) 0.50154(9) 0.0139(5) Uani 1 1 d . . . . .
N7 N 0.76949(6) 0.83942(16) 0.27364(9) 0.0127(4) Uani 1 1 d . . . . .
N5 N 0.72018(6) 0.33240(17) 0.26603(10) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.54331(7) 0.35253(18) 0.48047(9) 0.0142(5) Uani 1 1 d . . . . .
N6 N 0.73413(6) 0.34959(16) 0.21581(10) 0.0139(5) Uani 1 1 d . . . . .
N12 N 0.93844(7) 0.93443(18) -0.00198(9) 0.0150(5) Uani 1 1 d . . . . .
N11 N 0.95591(7) 0.85565(18) 0.01975(9) 0.0149(5) Uani 1 1 d . . . . .
O5 O 0.59605(12) 0.7597(2) 0.51587(13) 0.0634(7) Uani 1 1 d . . . . .
O2 O 0.91226(9) 1.39128(19) 0.03456(14) 0.0504(6) Uani 1 1 d . . . . .
O1 O 0.91024(9) 1.25423(19) -0.01859(14) 0.0504(6) Uani 1 1 d . . . . .
O4 O 0.75396(8) 1.00713(19) 0.50230(12) 0.0443(7) Uani 1 1 d . . . . .
C60 C 0.77402(8) 0.65594(19) 0.26822(11) 0.0127(5) Uani 1 1 d . . . . .
C78 C 0.96333(8) 0.8141(2) 0.20110(11) 0.0126(5) Uani 1 1 d . . . . .
C84 C 0.89845(7) 0.8861(2) 0.16265(11) 0.0118(5) Uani 1 1 d . . . . .
C55 C 0.78265(8) 0.66339(19) 0.21245(11) 0.0131(5) Uani 1 1 d . . . . .
C97 C 0.89884(8) 0.7499(2) -0.01108(10) 0.0146(5) Uani 1 1 d . . . . .
C73 C 0.97096(8) 0.90074(19) 0.22920(10) 0.0118(5) Uani 1 1 d . . . . .
C37 C 0.72132(8) 0.15059(19) 0.24799(12) 0.0138(5) Uani 1 1 d . . . . .
C79 C 0.90598(8) 0.9728(2) 0.19134(11) 0.0124(5) Uani 1 1 d . . . . .
C66 C 0.66818(8) 0.74271(19) 0.26644(11) 0.0141(5) Uani 1 1 d . . . . .
H66 H 0.662027 0.737216 0.303850 0.017 Uiso 1 1 calc R U . . .
C61 C 0.70763(7) 0.74623(18) 0.25071(11) 0.0107(5) Uani 1 1 d . . . . .
C62 C 0.71649(7) 0.75464(18) 0.19523(11) 0.0108(5) Uani 1 1 d . . . . .
C12 C 0.61851(8) 0.3335(2) 0.53408(11) 0.0150(5) Uani 1 1 d . . . . .
C7 C 0.60086(8) 0.2496(2) 0.51254(11) 0.0150(5) Uani 1 1 d . . . . .
C63 C 0.68577(8) 0.7609(2) 0.15682(11) 0.0151(5) Uani 1 1 d . . . . .
H63 H 0.691679 0.768092 0.119426 0.018 Uiso 1 1 calc R U . . .
C15 C 0.55509(8) 0.5178(2) 0.47759(11) 0.0166(6) Uani 1 1 d . . . . .
H15 H 0.567397 0.573324 0.492939 0.020 Uiso 1 1 calc R U . . .
C43 C 0.79610(8) 0.25675(19) 0.23797(12) 0.0136(5) Uani 1 1 d . . . . .
C87 C 0.87762(8) 0.7263(2) 0.27506(11) 0.0143(5) Uani 1 1 d . . . . .
H87 H 0.871325 0.669861 0.254671 0.017 Uiso 1 1 calc R U . . .
C83 C 0.87815(8) 0.8895(2) 0.11297(11) 0.0148(5) Uani 1 1 d . . . . .
H83 H 0.873161 0.831347 0.093484 0.018 Uiso 1 1 calc R U . . .
C24 C 0.53464(8) 0.3070(2) 0.29937(11) 0.0132(5) Uani 1 1 d . . . . .
C48 C 0.78186(8) 0.24112(19) 0.29065(12) 0.0143(5) Uani 1 1 d . . . . .
C25 C 0.60002(7) 0.3795(2) 0.33743(11) 0.0126(5) Uani 1 1 d . . . . .
C77 C 0.99489(8) 0.7601(2) 0.18195(11) 0.0155(5) Uani 1 1 d . . . . .
H77 H 0.990015 0.700182 0.164187 0.019 Uiso 1 1 calc R U . . .
C42 C 0.73558(8) 0.16877(19) 0.19581(11) 0.0137(5) Uani 1 1 d . . . . .
C74 C 1.00989(8) 0.9314(2) 0.23753(11) 0.0158(6) Uani 1 1 d . . . . .
H74 H 1.015094 0.988562 0.257837 0.019 Uiso 1 1 calc R U . . .
C59 C 0.78875(8) 0.5781(2) 0.29806(12) 0.0157(5) Uani 1 1 d . . . . .
H59 H 0.783369 0.573579 0.335748 0.019 Uiso 1 1 calc R U . . .
C26 C 0.62124(8) 0.3834(2) 0.38643(11) 0.0153(5) Uani 1 1 d . . . . .
H26 H 0.626935 0.325431 0.405672 0.018 Uiso 1 1 calc R U . . .
C30 C 0.59190(8) 0.4657(2) 0.30874(11) 0.0131(5) Uani 1 1 d . . . . .
C102 C 0.88078(8) 0.8320(2) -0.03370(10) 0.0150(5) Uani 1 1 d . . . . .
C56 C 0.80522(8) 0.5917(2) 0.18799(12) 0.0163(6) Uani 1 1 d . . . . .
H56 H 0.811033 0.596202 0.150435 0.020 Uiso 1 1 calc R U . . .
C89 C 0.87324(8) 0.8160(2) 0.35693(11) 0.0178(6) Uani 1 1 d . . . . .
H89 H 0.864983 0.824277 0.393361 0.021 Uiso 1 1 calc R U . . .
C76 C 1.03377(8) 0.7930(2) 0.18855(12) 0.0178(6) Uani 1 1 d . . . . .
H76 H 1.055042 0.756796 0.174136 0.021 Uiso 1 1 calc R U . . .
O3 O 0.78159(11) 1.0059(2) 0.42055(12) 0.0585(9) Uani 1 1 d . . . . .
C19 C 0.52720(8) 0.3932(2) 0.27081(11) 0.0135(5) Uani 1 1 d . . . . .
C33 C 0.62068(8) 0.2172(2) 0.22651(11) 0.0147(5) Uani 1 1 d . . . . .
H33 H 0.625869 0.160215 0.246910 0.018 Uiso 1 1 calc R U . . .
C85 C 0.90656(9) 0.6878(2) 0.16328(12) 0.0183(6) Uani 1 1 d . . . . .
H85A H 0.917677 0.635784 0.185783 0.027 Uiso 1 1 calc R U . . .
H85B H 0.917783 0.684558 0.126838 0.027 Uiso 1 1 calc R U . . .
H85C H 0.877809 0.680438 0.160724 0.027 Uiso 1 1 calc R U . . .
C23 C 0.50323(8) 0.2529(2) 0.31859(12) 0.0167(6) Uani 1 1 d . . . . .
H23 H 0.508081 0.193252 0.336593 0.020 Uiso 1 1 calc R U . . .
C44 C 0.83672(8) 0.2631(2) 0.22981(13) 0.0170(6) Uani 1 1 d . . . . .
H44 H 0.846425 0.272477 0.194161 0.020 Uiso 1 1 calc R U . . .
C75 C 1.04114(8) 0.8786(2) 0.21615(12) 0.0189(6) Uani 1 1 d . . . . .
H75 H 1.067476 0.901288 0.220511 0.023 Uiso 1 1 calc R U . . .
C29 C 0.60444(8) 0.5538(2) 0.33037(12) 0.0170(6) Uani 1 1 d . . . . .
H29 H 0.598605 0.612136 0.311552 0.020 Uiso 1 1 calc R U . . .
C20 C 0.48833(8) 0.4236(2) 0.26233(12) 0.0181(6) Uani 1 1 d . . . . .
H20 H 0.483099 0.480538 0.241908 0.022 Uiso 1 1 calc R U . . .
C16 C 0.53191(8) 0.5283(2) 0.43047(12) 0.0194(6) Uani 1 1 d . . . . .
H16 H 0.528259 0.589763 0.413951 0.023 Uiso 1 1 calc R U . . .
C36 C 0.60478(8) 0.3780(2) 0.17040(11) 0.0162(6) Uani 1 1 d . . . . .
H36 H 0.598530 0.435226 0.150722 0.019 Uiso 1 1 calc R U . . .
C90 C 0.89485(8) 0.8868(2) 0.33055(11) 0.0162(6) Uani 1 1 d . . . . .
H90 H 0.901196 0.944482 0.349714 0.019 Uiso 1 1 calc R U . . .
C108 C 0.94358(8) 1.0204(2) 0.02091(12) 0.0186(6) Uani 1 1 d . . . . .
H108 H 0.931087 1.075121 0.004927 0.022 Uiso 1 1 calc R U . . .
C38 C 0.69913(8) 0.0670(2) 0.25731(12) 0.0166(6) Uani 1 1 d . . . . .
H38 H 0.689267 0.054684 0.292591 0.020 Uiso 1 1 calc R U . . .
C64 C 0.64647(8) 0.7566(2) 0.17313(12) 0.0172(6) Uani 1 1 d . . . . .
H64 H 0.625738 0.760116 0.146816 0.021 Uiso 1 1 calc R U . . .
C98 C 0.87571(9) 0.6743(2) 0.00849(11) 0.0175(6) Uani 1 1 d . . . . .
H98 H 0.887951 0.618763 0.023991 0.021 Uiso 1 1 calc R U . . .
C65 C 0.63768(8) 0.7472(2) 0.22777(12) 0.0175(6) Uani 1 1 d . . . . .
H65 H 0.610942 0.743782 0.238850 0.021 Uiso 1 1 calc R U . . .
C39 C 0.69131(8) 0.0015(2) 0.21550(13) 0.0186(6) Uani 1 1 d . . . . .
H39 H 0.676396 -0.055329 0.222216 0.022 Uiso 1 1 calc R U . . .
C28 C 0.62557(9) 0.5570(2) 0.37964(12) 0.0199(6) Uani 1 1 d . . . . .
H28 H 0.634020 0.617352 0.394062 0.024 Uiso 1 1 calc R U . . .
C35 C 0.62730(8) 0.3074(2) 0.14527(11) 0.0184(6) Uani 1 1 d . . . . .
H35 H 0.636529 0.315860 0.109311 0.022 Uiso 1 1 calc R U . . .
C41 C 0.72718(8) 0.1037(2) 0.15400(12) 0.0166(6) Uani 1 1 d . . . . .
H41 H 0.736322 0.116584 0.118412 0.020 Uiso 1 1 calc R U . . .
C80 C 0.89289(8) 1.0603(2) 0.16966(11) 0.0163(6) Uani 1 1 d . . . . .
H80 H 0.897968 1.118770 0.188787 0.020 Uiso 1 1 calc R U . . .
C72 C 0.79666(8) 0.9244(2) 0.20255(13) 0.0193(6) Uani 1 1 d . . . . .
H72 H 0.803021 0.928214 0.165153 0.023 Uiso 1 1 calc R U . . .
C27 C 0.63416(8) 0.4722(2) 0.40737(11) 0.0182(6) Uani 1 1 d . . . . .
H27 H 0.648802 0.474364 0.440538 0.022 Uiso 1 1 calc R U . . .
C54 C 0.72609(8) 0.4325(2) 0.19092(13) 0.0192(6) Uani 1 1 d . . . . .
H54 H 0.736210 0.443305 0.155630 0.023 Uiso 1 1 calc R U . . .
C58 C 0.81133(8) 0.5064(2) 0.27328(13) 0.0193(6) Uani 1 1 d . . . . .
H58 H 0.821119 0.453342 0.293934 0.023 Uiso 1 1 calc R U . . .
C91 C 0.95987(8) 0.7758(2) -0.07253(11) 0.0175(6) Uani 1 1 d . . . . .
C18 C 0.52109(8) 0.3597(2) 0.43570(11) 0.0188(6) Uani 1 1 d . . . . .
H18 H 0.509075 0.302953 0.421325 0.023 Uiso 1 1 calc R U . . .
C6 C 0.53942(8) 0.2764(2) 0.57361(12) 0.0179(6) Uani 1 1 d . . . . .
C34 C 0.63576(8) 0.2248(2) 0.17422(12) 0.0177(6) Uani 1 1 d . . . . .
H34 H 0.651337 0.174649 0.159151 0.021 Uiso 1 1 calc R U . . .
C82 C 0.86511(8) 0.9779(2) 0.09164(11) 0.0182(6) Uani 1 1 d . . . . .
H82 H 0.851315 0.979663 0.057795 0.022 Uiso 1 1 calc R U . . .
C105 C 0.97795(8) 0.8645(2) 0.06462(11) 0.0189(6) Uani 1 1 d . . . . .
H105 H 0.989964 0.808303 0.079737 0.023 Uiso 1 1 calc R U . . .
C88 C 0.86430(8) 0.7336(2) 0.32832(11) 0.0173(6) Uani 1 1 d . . . . .
H88 H 0.849450 0.682993 0.344277 0.021 Uiso 1 1 calc R U . . .
C107 C 0.96680(9) 1.0331(2) 0.06786(12) 0.0204(6) Uani 1 1 d . . . . .
H107 H 0.970417 1.095326 0.083563 0.024 Uiso 1 1 calc R U . . .
C101 C 0.83945(8) 0.8377(2) -0.03609(11) 0.0175(6) Uani 1 1 d . . . . .
H101 H 0.827024 0.893498 -0.050940 0.021 Uiso 1 1 calc R U . . .
C69 C 0.77938(8) 0.9099(2) 0.30768(13) 0.0189(6) Uani 1 1 d . . . . .
H69 H 0.773387 0.903151 0.345072 0.023 Uiso 1 1 calc R U . . .
C11 C 0.65968(8) 0.3414(2) 0.53533(12) 0.0186(6) Uani 1 1 d . . . . .
H11 H 0.671735 0.398254 0.549461 0.022 Uiso 1 1 calc R U . . .
C17 C 0.51476(9) 0.4475(2) 0.40906(12) 0.0215(6) Uani 1 1 d . . . . .
H17 H 0.498962 0.450847 0.376937 0.026 Uiso 1 1 calc R U . . .
C1 C 0.55727(8) 0.3593(2) 0.59558(11) 0.0163(6) Uani 1 1 d . . . . .
C86 C 0.93836(9) 1.0533(2) 0.28432(12) 0.0176(6) Uani 1 1 d . . . . .
H86A H 0.912588 1.077811 0.295616 0.026 Uiso 1 1 calc R U . . .
H86B H 0.952185 1.103515 0.263906 0.026 Uiso 1 1 calc R U . . .
H86C H 0.954105 1.035608 0.316512 0.026 Uiso 1 1 calc R U . . .
C31 C 0.59136(9) 0.1804(2) 0.33764(12) 0.0191(6) Uani 1 1 d . . . . .
H31A H 0.579200 0.128549 0.316052 0.029 Uiso 1 1 calc R U . . .
H31B H 0.581048 0.178631 0.374632 0.029 Uiso 1 1 calc R U . . .
H31C H 0.620073 0.171416 0.338890 0.029 Uiso 1 1 calc R U . . .
C8 C 0.62471(9) 0.1752(2) 0.49313(12) 0.0200(6) Uani 1 1 d . . . . .
H8 H 0.612910 0.118583 0.478298 0.024 Uiso 1 1 calc R U . . .
C81 C 0.87233(9) 1.0630(2) 0.11996(12) 0.0200(6) Uani 1 1 d . . . . .
H81 H 0.863342 1.123013 0.105639 0.024 Uiso 1 1 calc R U . . .
C57 C 0.81938(8) 0.5133(2) 0.21825(13) 0.0195(6) Uani 1 1 d . . . . .
H57 H 0.834552 0.464458 0.201142 0.023 Uiso 1 1 calc R U . . .
C109 C 0.73761(9) 0.9704(2) -0.01817(13) 0.0223(6) Uani 1 1 d . . . . .
C67 C 0.73693(9) 0.7425(2) 0.35504(12) 0.0208(6) Uani 1 1 d . . . . .
H67A H 0.762052 0.744185 0.375268 0.031 Uiso 1 1 calc R U . . .
H67B H 0.722159 0.684389 0.365099 0.031 Uiso 1 1 calc R U . . .
H67C H 0.721398 0.800091 0.363796 0.031 Uiso 1 1 calc R U . . .
C32 C 0.56029(9) 0.5443(2) 0.21475(12) 0.0194(6) Uani 1 1 d . . . . .
H32A H 0.586134 0.567670 0.203002 0.029 Uiso 1 1 calc R U . . .
H32B H 0.546815 0.595580 0.234782 0.029 Uiso 1 1 calc R U . . .
H32C H 0.544321 0.526095 0.182866 0.029 Uiso 1 1 calc R U . . .
C40 C 0.70555(8) 0.0202(2) 0.16386(13) 0.0193(6) Uani 1 1 d . . . . .
H40 H 0.700487 -0.024231 0.135180 0.023 Uiso 1 1 calc R U . . .
C92 C 0.98634(9) 0.7215(2) -0.10329(13) 0.0239(7) Uani 1 1 d . . . . .
H92 H 0.998853 0.666378 -0.087739 0.029 Uiso 1 1 calc R U . . .
C21 C 0.45717(8) 0.3708(2) 0.28368(13) 0.0220(6) Uani 1 1 d . . . . .
H21 H 0.430809 0.393150 0.279030 0.026 Uiso 1 1 calc R U . . .
C104 C 0.97001(9) 0.6653(2) 0.01912(13) 0.0228(6) Uani 1 1 d . . . . .
H10A H 0.998503 0.677355 0.017709 0.034 Uiso 1 1 calc R U . . .
H10B H 0.963900 0.603798 0.001099 0.034 Uiso 1 1 calc R U . . .
H10C H 0.961797 0.662211 0.057100 0.034 Uiso 1 1 calc R U . . .
C47 C 0.80862(9) 0.2356(2) 0.33426(13) 0.0209(6) Uani 1 1 d . . . . .
H47 H 0.799188 0.226485 0.370057 0.025 Uiso 1 1 calc R U . . .
C96 C 0.94181(8) 0.8579(2) -0.09542(11) 0.0171(6) Uani 1 1 d . . . . .
C53 C 0.70319(9) 0.5046(2) 0.21496(15) 0.0242(7) Uani 1 1 d . . . . .
H53 H 0.697690 0.563712 0.196716 0.029 Uiso 1 1 calc R U . . .
C106 C 0.98402(9) 0.9532(2) 0.09020(12) 0.0220(6) Uani 1 1 d . . . . .
H106 H 0.999741 0.957816 0.122356 0.026 Uiso 1 1 calc R U . . .
C99 C 0.83430(9) 0.6803(2) 0.00525(12) 0.0211(6) Uani 1 1 d . . . . .
H99 H 0.818546 0.628516 0.018171 0.025 Uiso 1 1 calc R U . . .
C13 C 0.60585(9) 0.5150(2) 0.57778(13) 0.0233(6) Uani 1 1 d . . . . .
H13A H 0.622664 0.542935 0.549760 0.035 Uiso 1 1 calc R U . . .
H13B H 0.621567 0.503957 0.610925 0.035 Uiso 1 1 calc R U . . .
H13C H 0.584184 0.559640 0.585625 0.035 Uiso 1 1 calc R U . . .
C71 C 0.80709(8) 1.0011(2) 0.23662(14) 0.0232(7) Uani 1 1 d . . . . .
H71 H 0.819929 1.056825 0.222797 0.028 Uiso 1 1 calc R U . . .
C22 C 0.46448(8) 0.2861(2) 0.31154(13) 0.0212(6) Uani 1 1 d . . . . .
H22 H 0.443148 0.250109 0.325996 0.025 Uiso 1 1 calc R U . . .
C45 C 0.86308(8) 0.2559(2) 0.27326(14) 0.0223(7) Uani 1 1 d . . . . .
H45 H 0.890699 0.259581 0.267222 0.027 Uiso 1 1 calc R U . . .
C114 C 0.74122(10) 1.0013(2) -0.07118(13) 0.0232(6) Uani 1 1 d . . . . .
H114 H 0.725229 0.974028 -0.099256 0.028 Uiso 1 1 calc R U . . .
O6 O 0.59558(12) 0.8846(2) 0.46519(13) 0.0634(7) Uani 1 1 d . . . . .
C46 C 0.84914(9) 0.2435(2) 0.32549(14) 0.0243(7) Uani 1 1 d . . . . .
H46 H 0.867183 0.240278 0.355328 0.029 Uiso 1 1 calc R U . . .
C103 C 0.89224(10) 1.0126(2) -0.07875(13) 0.0242(7) Uani 1 1 d . . . . .
H10D H 0.875472 1.040931 -0.050785 0.036 Uiso 1 1 calc R U . . .
H10E H 0.876323 0.999731 -0.111501 0.036 Uiso 1 1 calc R U . . .
H10F H 0.913521 1.057833 -0.087473 0.036 Uiso 1 1 calc R U . . .
C2 C 0.54806(9) 0.3877(2) 0.64846(12) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.560019 0.443869 0.663599 0.027 Uiso 1 1 calc R U . . .
C70 C 0.79832(9) 0.9938(2) 0.29028(15) 0.0253(7) Uani 1 1 d . . . . .
H70 H 0.804896 1.044092 0.315061 0.030 Uiso 1 1 calc R U . . .
C100 C 0.81649(9) 0.7616(2) -0.01675(12) 0.0212(6) Uani 1 1 d . . . . .
H100 H 0.788497 0.765722 -0.018704 0.025 Uiso 1 1 calc R U . . .
C68 C 0.77543(9) 0.7738(2) 0.12024(12) 0.0207(6) Uani 1 1 d . . . . .
H68A H 0.763087 0.833534 0.106920 0.031 Uiso 1 1 calc R U . . .
H68B H 0.766607 0.719302 0.097718 0.031 Uiso 1 1 calc R U . . .
H68C H 0.804228 0.779761 0.118332 0.031 Uiso 1 1 calc R U . . .
C49 C 0.77690(9) 0.2938(2) 0.13108(12) 0.0211(6) Uani 1 1 d . . . . .
H49A H 0.753739 0.302485 0.107269 0.032 Uiso 1 1 calc R U . . .
H49B H 0.793767 0.242757 0.116442 0.032 Uiso 1 1 calc R U . . .
H49C H 0.791814 0.354517 0.133090 0.032 Uiso 1 1 calc R U . . .
C9 C 0.66576(9) 0.1835(2) 0.49535(12) 0.0243(7) Uani 1 1 d . . . . .
H9 H 0.681779 0.132075 0.482638 0.029 Uiso 1 1 calc R U . . .
C110 C 0.75978(11) 1.0097(2) 0.02341(13) 0.0283(7) Uani 1 1 d . . . . .
H110 H 0.757050 0.987276 0.059629 0.034 Uiso 1 1 calc R U . . .
C52 C 0.68907(9) 0.4868(2) 0.26554(15) 0.0265(7) Uani 1 1 d . . . . .
H52 H 0.673485 0.533527 0.283687 0.032 Uiso 1 1 calc R U . . .
C51 C 0.69791(8) 0.3991(2) 0.28992(14) 0.0231(7) Uani 1 1 d . . . . .
H51 H 0.687747 0.385914 0.324930 0.028 Uiso 1 1 calc R U . . .
C111 C 0.78681(12) 1.0846(3) 0.01108(15) 0.0381(10) Uani 1 1 d . . . . .
H111 H 0.801894 1.114277 0.039287 0.046 Uiso 1 1 calc R U . . .
C5 C 0.51254(9) 0.2238(2) 0.60433(13) 0.0257(7) Uani 1 1 d . . . . .
H5 H 0.500229 0.168026 0.589292 0.031 Uiso 1 1 calc R U . . .
C14 C 0.53029(10) 0.1620(2) 0.48333(13) 0.0244(7) Uani 1 1 d . . . . .
H14A H 0.501729 0.173340 0.484254 0.037 Uiso 1 1 calc R U . . .
H14B H 0.536556 0.101452 0.502283 0.037 Uiso 1 1 calc R U . . .
H14C H 0.538745 0.157422 0.445509 0.037 Uiso 1 1 calc R U . . .
C10 C 0.68322(9) 0.2664(2) 0.51601(13) 0.0239(7) Uani 1 1 d . . . . .
H10 H 0.711181 0.272315 0.517042 0.029 Uiso 1 1 calc R U . . .
C95 C 0.95066(9) 0.8840(2) -0.14867(12) 0.0226(7) Uani 1 1 d . . . . .
H95 H 0.938760 0.939853 -0.164303 0.027 Uiso 1 1 calc R U . . .
C3 C 0.52148(10) 0.3343(3) 0.67915(12) 0.0296(8) Uani 1 1 d . . . . .
H3 H 0.515611 0.353686 0.715162 0.036 Uiso 1 1 calc R U . . .
C94 C 0.97676(10) 0.8290(3) -0.17904(12) 0.0287(8) Uani 1 1 d . . . . .
H94 H 0.982453 0.847259 -0.215292 0.034 Uiso 1 1 calc R U . . .
C93 C 0.99442(10) 0.7480(3) -0.15674(14) 0.0300(8) Uani 1 1 d . . . . .
H93 H 1.012038 0.710253 -0.177717 0.036 Uiso 1 1 calc R U . . .
C113 C 0.76859(10) 1.0727(2) -0.08272(13) 0.0257(7) Uani 1 1 d . . . . .
H113 H 0.771955 1.093702 -0.119109 0.031 Uiso 1 1 calc R U . . .
C112 C 0.79107(10) 1.1136(2) -0.04109(15) 0.0291(7) Uani 1 1 d . . . . .
H112 H 0.809723 1.162590 -0.049296 0.035 Uiso 1 1 calc R U . . .
C50 C 0.71548(10) 0.2171(2) 0.35311(13) 0.0256(7) Uani 1 1 d . . . . .
H50A H 0.724177 0.270675 0.376408 0.038 Uiso 1 1 calc R U . . .
H50B H 0.724098 0.155649 0.369199 0.038 Uiso 1 1 calc R U . . .
H50C H 0.686605 0.217754 0.349765 0.038 Uiso 1 1 calc R U . . .
C4 C 0.50367(10) 0.2529(3) 0.65711(14) 0.0312(8) Uani 1 1 d . . . . .
H4 H 0.485378 0.216841 0.677891 0.037 Uiso 1 1 calc R U . . .
B9 B 0.93219(9) 0.9602(2) 0.24669(12) 0.0129(6) Uani 1 1 d . . . . .
B3 B 0.58118(9) 0.2827(2) 0.31047(12) 0.0125(6) Uani 1 1 d . . . . .
B7 B 0.74544(9) 0.7406(2) 0.29105(12) 0.0130(6) Uani 1 1 d . . . . .
B10 B 0.91705(9) 0.7901(2) 0.19020(12) 0.0133(6) Uani 1 1 d . . . . .
B4 B 0.56617(9) 0.4522(2) 0.25323(13) 0.0140(6) Uani 1 1 d . . . . .
B8 B 0.76304(9) 0.7557(2) 0.18164(13) 0.0142(6) Uani 1 1 d . . . . .
B11 B 0.94685(9) 0.7511(2) -0.01117(13) 0.0168(6) Uani 1 1 d . . . . .
C120 C 0.78064(13) 1.0362(3) 0.46608(15) 0.0374(9) Uani 1 1 d . . . . .
B1 B 0.58809(9) 0.4144(2) 0.55664(13) 0.0160(6) Uani 1 1 d . . . . .
B5 B 0.73443(9) 0.2288(2) 0.29405(13) 0.0163(6) Uani 1 1 d . . . . .
B6 B 0.76281(9) 0.2640(2) 0.19069(13) 0.0142(6) Uani 1 1 d . . . . .
B2 B 0.55281(10) 0.2495(2) 0.51259(13) 0.0171(6) Uani 1 1 d . . . . .
B12 B 0.91090(9) 0.9133(2) -0.05667(13) 0.0166(6) Uani 1 1 d . . . . .
C118 C 0.91214(14) 1.4141(3) 0.13010(17) 0.0470(10) Uani 1 1 d . . . . .
H11D H 0.893319 1.467277 0.125135 0.070 Uiso 1 1 calc R U . . .
H11E H 0.939155 1.439362 0.128788 0.070 Uiso 1 1 calc R U . . .
H11F H 0.907870 1.383261 0.165386 0.070 Uiso 1 1 calc R U . . .
C117 C 0.90616(12) 1.3411(3) 0.08577(17) 0.0406(9) Uani 1 1 d . . . . .
H11G H 0.925289 1.287401 0.089966 0.049 Uiso 1 1 calc R U . . .
H11H H 0.879099 1.314182 0.086986 0.049 Uiso 1 1 calc R U . . .
C116 C 0.91436(13) 1.3368(3) -0.00949(18) 0.0441(10) Uani 1 1 d . . . . .
C119 C 0.80830(15) 1.1091(3) 0.48994(18) 0.0506(11) Uani 1 1 d . . . . .
H11A H 0.793198 1.158583 0.509159 0.076 Uiso 1 1 calc R U . . .
H11B H 0.823392 1.139513 0.460863 0.076 Uiso 1 1 calc R U . . .
H11C H 0.826492 1.077041 0.515473 0.076 Uiso 1 1 calc R U . . .
C115 C 0.92025(15) 1.3963(4) -0.05941(19) 0.0577(12) Uani 1 1 d . . . . .
H11I H 0.895079 1.425705 -0.070549 0.087 Uiso 1 1 calc R U . . .
H11J H 0.929886 1.354902 -0.088708 0.087 Uiso 1 1 calc R U . . .
H11K H 0.939644 1.447257 -0.051719 0.087 Uiso 1 1 calc R U . . .
C125 C 0.58763(19) 0.8299(5) 0.5093(3) 0.0736(9) Uani 1 1 d . . . . .
C124 C 0.58186(19) 0.8916(4) 0.5583(2) 0.0736(9) Uani 1 1 d . . . . .
H12A H 0.564973 0.857654 0.584041 0.110 Uiso 1 1 calc R U . . .
H12B H 0.569284 0.952614 0.547435 0.110 Uiso 1 1 calc R U . . .
H12C H 0.607547 0.905133 0.575466 0.110 Uiso 1 1 calc R U . . .
C121 C 0.72591(15) 0.9356(3) 0.4844(3) 0.0721(17) Uani 1 1 d . . . . .
H121 H 0.727374 0.907714 0.449208 0.087 Uiso 0.5 1 calc R U P A 1
H12N H 0.738651 0.873927 0.474179 0.087 Uiso 0.5 1 calc R U P B 2
H12O H 0.708852 0.959025 0.454159 0.087 Uiso 0.5 1 calc R U P B 2
C126 C 0.60188(19) 0.8341(5) 0.4148(2) 0.0736(9) Uani 1 1 d . . . . .
H12E H 0.581240 0.784156 0.409441 0.088 Uiso 0.670(11) 1 calc R U P C 1
H12D H 0.627929 0.801550 0.415831 0.088 Uiso 0.670(11) 1 calc R U P C 1
H12G H 0.576678 0.813242 0.397594 0.088 Uiso 0.330(11) 1 calc R U P C 2
H12F H 0.619426 0.777422 0.419748 0.088 Uiso 0.330(11) 1 calc R U P C 2
C122 C 0.6964(7) 0.9086(14) 0.5205(10) 0.068(6) Uani 0.5 1 d . . P D 1
H12P H 0.708476 0.877109 0.552251 0.101 Uiso 0.5 1 calc R U P D 1
H12Q H 0.678159 0.863581 0.502395 0.101 Uiso 0.5 1 calc R U P D 1
H12R H 0.681919 0.966211 0.532066 0.101 Uiso 0.5 1 calc R U P D 1
C123 C 0.7015(7) 0.9277(17) 0.5437(10) 0.080(7) Uani 0.5 1 d . . P D 2
H12S H 0.720559 0.925022 0.573951 0.120 Uiso 0.5 1 calc R U P D 2
H12T H 0.685247 0.869009 0.543658 0.120 Uiso 0.5 1 calc R U P D 2
H12U H 0.684456 0.984488 0.547868 0.120 Uiso 0.5 1 calc R U P D 2
C127 C 0.6004(3) 0.9050(7) 0.3687(4) 0.0736(9) Uani 0.670(11) 1 d . . P C 1
H12H H 0.575412 0.940811 0.369620 0.110 Uiso 0.670(11) 1 calc R U P C 1
H12I H 0.602168 0.870099 0.334134 0.110 Uiso 0.670(11) 1 calc R U P C 1
H12J H 0.622515 0.950260 0.372137 0.110 Uiso 0.670(11) 1 calc R U P C 1
C128 C 0.6245(7) 0.9254(14) 0.3778(8) 0.0736(9) Uani 0.330(11) 1 d . . P C 2
H12K H 0.605529 0.952597 0.351598 0.110 Uiso 0.330(11) 1 calc R U P C 2
H12L H 0.647114 0.898596 0.358392 0.110 Uiso 0.330(11) 1 calc R U P C 2
H12M H 0.633672 0.976315 0.402622 0.110 Uiso 0.330(11) 1 calc R U P C 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
Br1 C109 1.910(3) . ?
N9 C87 1.327(4) . ?
N9 N10 1.355(3) . ?
N9 B10 1.650(4) . ?
N10 C90 1.328(4) . ?
N10 B9 1.646(4) . ?
N3 C33 1.329(4) . ?
N3 N4 1.352(3) . ?
N3 B3 1.648(4) . ?
N4 C36 1.327(4) . ?
N4 B4 1.651(4) . ?
N8 C72 1.321(4) . ?
N8 N7 1.352(3) . ?
N8 B8 1.656(4) . ?
N1 C15 1.328(4) . ?
N1 N2 1.350(3) . ?
N1 B1 1.657(4) . ?
N7 C69 1.326(4) . ?
N7 B7 1.651(4) . ?
N5 C51 1.332(4) . ?
N5 N6 1.351(3) . ?
N5 B5 1.659(4) . ?
N2 C18 1.330(4) . ?
N2 B2 1.659(4) . ?
N6 C54 1.327(4) . ?
N6 B6 1.656(4) . ?
N12 C108 1.325(4) . ?
N12 N11 1.347(3) . ?
N12 B12 1.654(4) . ?
N11 C105 1.330(4) . ?
N11 B11 1.660(4) . ?
O5 C125 1.025(7) . ?
O2 C116 1.323(5) . ?
O2 C117 1.456(5) . ?
O1 C116 1.171(5) . ?
O4 C120 1.340(5) . ?
O4 C121 1.436(6) . ?
C60 C59 1.392(4) . ?
C60 C55 1.411(4) . ?
C60 B7 1.624(4) . ?
C78 C77 1.391(4) . ?
C78 C73 1.406(4) . ?
C78 B10 1.620(4) . ?
C84 C83 1.396(4) . ?
C84 C79 1.412(4) . ?
C84 B10 1.615(4) . ?
C55 C56 1.393(4) . ?
C55 B8 1.622(4) . ?
C97 C98 1.396(4) . ?
C97 C102 1.402(4) . ?
C97 B11 1.625(4) . ?
C73 C74 1.397(4) . ?
C73 B9 1.612(4) . ?
C37 C38 1.400(4) . ?
C37 C42 1.401(4) . ?
C37 B5 1.624(4) . ?
C79 C80 1.393(4) . ?
C79 B9 1.625(4) . ?
C66 C65 1.396(4) . ?
C66 C61 1.397(4) . ?
C66 H66 0.9500 . ?
C61 C62 1.407(4) . ?
C61 B7 1.611(4) . ?
C62 C63 1.399(4) . ?
C62 B8 1.616(4) . ?
C12 C11 1.398(4) . ?
C12 C7 1.407(4) . ?
C12 B1 1.623(4) . ?
C7 C8 1.395(4) . ?
C7 B2 1.626(4) . ?
C63 C64 1.396(4) . ?
C63 H63 0.9500 . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C43 C44 1.395(4) . ?
C43 C48 1.406(4) . ?
C43 B6 1.613(4) . ?
C87 C88 1.396(4) . ?
C87 H87 0.9500 . ?
C83 C82 1.400(4) . ?
C83 H83 0.9500 . ?
C24 C23 1.388(4) . ?
C24 C19 1.404(4) . ?
C24 B3 1.630(4) . ?
C48 C47 1.398(4) . ?
C48 B5 1.618(4) . ?
C25 C26 1.397(4) . ?
C25 C30 1.410(4) . ?
C25 B3 1.621(4) . ?
C77 C76 1.400(4) . ?
C77 H77 0.9500 . ?
C42 C41 1.393(4) . ?
C42 B6 1.614(4) . ?
C74 C75 1.395(4) . ?
C74 H74 0.9500 . ?
C59 C58 1.396(4) . ?
C59 H59 0.9500 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9500 . ?
C30 C29 1.394(4) . ?
C30 B4 1.621(4) . ?
C102 C101 1.402(4) . ?
C102 B12 1.624(4) . ?
C56 C57 1.397(4) . ?
C56 H56 0.9500 . ?
C89 C88 1.371(4) . ?
C89 C90 1.389(4) . ?
C89 H89 0.9500 . ?
C76 C75 1.385(4) . ?
C76 H76 0.9500 . ?
O3 C120 1.198(5) . ?
C19 C20 1.394(4) . ?
C19 B4 1.616(4) . ?
C33 C34 1.395(4) . ?
C33 H33 0.9500 . ?
C85 B10 1.600(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C23 C22 1.398(4) . ?
C23 H23 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C75 H75 0.9500 . ?
C29 C28 1.401(4) . ?
C29 H29 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C16 C17 1.361(5) . ?
C16 H16 0.9500 . ?
C36 C35 1.390(4) . ?
C36 H36 0.9500 . ?
C90 H90 0.9500 . ?
C108 C107 1.400(4) . ?
C108 H108 0.9500 . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C64 C65 1.388(4) . ?
C64 H64 0.9500 . ?
C98 C99 1.406(4) . ?
C98 H98 0.9500 . ?
C65 H65 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C28 C27 1.385(4) . ?
C28 H28 0.9500 . ?
C35 C34 1.374(4) . ?
C35 H35 0.9500 . ?
C41 C40 1.390(4) . ?
C41 H41 0.9500 . ?
C80 C81 1.400(4) . ?
C80 H80 0.9500 . ?
C72 C71 1.395(4) . ?
C72 H72 0.9500 . ?
C27 H27 0.9500 . ?
C54 C53 1.399(4) . ?
C54 H54 0.9500 . ?
C58 C57 1.389(4) . ?
C58 H58 0.9500 . ?
C91 C92 1.400(4) . ?
C91 C96 1.403(4) . ?
C91 B11 1.616(4) . ?
C18 C17 1.395(4) . ?
C18 H18 0.9500 . ?
C6 C5 1.395(4) . ?
C6 C1 1.401(4) . ?
C6 B2 1.619(4) . ?
C34 H34 0.9500 . ?
C82 C81 1.388(4) . ?
C82 H82 0.9500 . ?
C105 C106 1.393(4) . ?
C105 H105 0.9500 . ?
C88 H88 0.9500 . ?
C107 C106 1.362(5) . ?
C107 H107 0.9500 . ?
C101 C100 1.395(4) . ?
C101 H101 0.9500 . ?
C69 C70 1.395(4) . ?
C69 H69 0.9500 . ?
C11 C10 1.395(4) . ?
C11 H11 0.9500 . ?
C17 H17 0.9500 . ?
C1 C2 1.399(4) . ?
C1 B1 1.617(4) . ?
C86 B9 1.598(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C31 B3 1.600(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C81 H81 0.9500 . ?
C57 H57 0.9500 . ?
C109 C110 1.373(5) . ?
C109 C114 1.380(4) . ?
C67 B7 1.605(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C32 B4 1.598(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40 0.9500 . ?
C92 C93 1.397(5) . ?
C92 H92 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C104 B11 1.601(5) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C47 C46 1.396(4) . ?
C47 H47 0.9500 . ?
C96 C95 1.396(4) . ?
C96 B12 1.619(4) . ?
C53 C52 1.362(5) . ?
C53 H53 0.9500 . ?
C106 H106 0.9500 . ?
C99 C100 1.383(5) . ?
C99 H99 0.9500 . ?
C13 B1 1.600(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C71 C70 1.362(5) . ?
C71 H71 0.9500 . ?
C22 H22 0.9500 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C114 C113 1.386(5) . ?
C114 H114 0.9500 . ?
O6 C125 1.353(7) . ?
O6 C126 1.443(7) . ?
C46 H46 0.9500 . ?
C103 B12 1.603(5) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C70 H70 0.9500 . ?
C100 H100 0.9500 . ?
C68 B8 1.594(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C49 B6 1.603(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C110 C111 1.417(6) . ?
C110 H110 0.9500 . ?
C52 C51 1.384(5) . ?
C52 H52 0.9500 . ?
C51 H51 0.9500 . ?
C111 C112 1.355(5) . ?
C111 H111 0.9500 . ?
C5 C4 1.397(5) . ?
C5 H5 0.9500 . ?
C14 B2 1.597(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C95 C94 1.392(5) . ?
C95 H95 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C94 C93 1.380(5) . ?
C94 H94 0.9500 . ?
C93 H93 0.9500 . ?
C113 C112 1.389(5) . ?
C113 H113 0.9500 . ?
C112 H112 0.9500 . ?
C50 B5 1.605(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4 H4 0.9500 . ?
C120 C119 1.490(6) . ?
C118 C117 1.498(6) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C116 C115 1.494(7) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C125 C124 1.493(8) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C121 C122 1.40(3) . ?
C121 C123 1.69(3) . ?
C121 H121 0.9500 . ?
C121 H12N 0.9900 . ?
C121 H12O 0.9900 . ?
C126 C127 1.499(11) . ?
C126 C128 1.74(2) . ?
C126 H12E 0.9900 . ?
C126 H12D 0.9900 . ?
C126 H12G 0.9900 . ?
C126 H12F 0.9900 . ?
C122 H12P 0.9800 . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C123 H12S 0.9800 . ?
C123 H12T 0.9800 . ?
C123 H12U 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C128 H12M 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
C87 N9 N10 119.7(2) . . ?
C87 N9 B10 125.1(2) . . ?
N10 N9 B10 115.2(2) . . ?
C90 N10 N9 119.5(2) . . ?
C90 N10 B9 124.7(2) . . ?
N9 N10 B9 115.9(2) . . ?
C33 N3 N4 120.1(2) . . ?
C33 N3 B3 124.4(2) . . ?
N4 N3 B3 115.5(2) . . ?
C36 N4 N3 119.4(2) . . ?
C36 N4 B4 124.9(2) . . ?
N3 N4 B4 115.7(2) . . ?
C72 N8 N7 119.5(2) . . ?
C72 N8 B8 124.8(2) . . ?
N7 N8 B8 115.6(2) . . ?
C15 N1 N2 120.1(2) . . ?
C15 N1 B1 124.8(2) . . ?
N2 N1 B1 115.1(2) . . ?
C69 N7 N8 120.2(2) . . ?
C69 N7 B7 124.5(2) . . ?
N8 N7 B7 115.3(2) . . ?
C51 N5 N6 119.3(3) . . ?
C51 N5 B5 125.2(3) . . ?
N6 N5 B5 115.4(2) . . ?
C18 N2 N1 119.5(2) . . ?
C18 N2 B2 124.3(2) . . ?
N1 N2 B2 116.2(2) . . ?
C54 N6 N5 120.2(2) . . ?
C54 N6 B6 124.2(2) . . ?
N5 N6 B6 115.5(2) . . ?
C108 N12 N11 120.1(2) . . ?
C108 N12 B12 125.0(2) . . ?
N11 N12 B12 114.9(2) . . ?
C105 N11 N12 119.6(2) . . ?
C105 N11 B11 124.0(2) . . ?
N12 N11 B11 116.4(2) . . ?
C116 O2 C117 116.6(3) . . ?
C120 O4 C121 116.8(4) . . ?
C59 C60 C55 119.5(3) . . ?
C59 C60 B7 125.8(2) . . ?
C55 C60 B7 114.6(2) . . ?
C77 C78 C73 119.2(2) . . ?
C77 C78 B10 125.4(2) . . ?
C73 C78 B10 115.3(2) . . ?
C83 C84 C79 119.6(3) . . ?
C83 C84 B10 125.5(2) . . ?
C79 C84 B10 114.9(2) . . ?
C56 C55 C60 119.4(3) . . ?
C56 C55 B8 125.5(3) . . ?
C60 C55 B8 115.1(2) . . ?
C98 C97 C102 120.0(3) . . ?
C98 C97 B11 125.0(3) . . ?
C102 C97 B11 114.9(2) . . ?
C74 C73 C78 119.9(3) . . ?
C74 C73 B9 125.1(2) . . ?
C78 C73 B9 114.9(2) . . ?
C38 C37 C42 119.4(3) . . ?
C38 C37 B5 125.3(3) . . ?
C42 C37 B5 115.2(2) . . ?
C80 C79 C84 119.4(2) . . ?
C80 C79 B9 125.6(2) . . ?
C84 C79 B9 114.9(2) . . ?
C65 C66 C61 120.7(3) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C66 C61 C62 119.3(2) . . ?
C66 C61 B7 125.6(2) . . ?
C62 C61 B7 115.1(2) . . ?
C63 C62 C61 119.7(2) . . ?
C63 C62 B8 125.3(2) . . ?
C61 C62 B8 115.0(2) . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 B1 125.2(3) . . ?
C7 C12 B1 115.4(2) . . ?
C8 C7 C12 119.5(3) . . ?
C8 C7 B2 125.7(3) . . ?
C12 C7 B2 114.8(2) . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N1 C15 C16 122.1(3) . . ?
N1 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C44 C43 C48 119.6(3) . . ?
C44 C43 B6 124.9(3) . . ?
C48 C43 B6 115.5(2) . . ?
N9 C87 C88 122.2(3) . . ?
N9 C87 H87 118.9 . . ?
C88 C87 H87 118.9 . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 B3 125.1(3) . . ?
C19 C24 B3 115.2(2) . . ?
C47 C48 C43 119.3(3) . . ?
C47 C48 B5 126.0(3) . . ?
C43 C48 B5 114.6(2) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 B3 125.5(3) . . ?
C30 C25 B3 114.8(2) . . ?
C78 C77 C76 120.7(3) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C41 C42 C37 119.5(3) . . ?
C41 C42 B6 125.5(3) . . ?
C37 C42 B6 115.0(2) . . ?
C75 C74 C73 120.3(3) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C29 C30 C25 119.4(2) . . ?
C29 C30 B4 125.4(3) . . ?
C25 C30 B4 115.1(2) . . ?
C101 C102 C97 119.4(3) . . ?
C101 C102 B12 125.3(3) . . ?
C97 C102 B12 115.3(2) . . ?
C55 C56 C57 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C88 C89 C90 117.3(3) . . ?
C88 C89 H89 121.3 . . ?
C90 C89 H89 121.3 . . ?
C75 C76 C77 119.8(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C20 C19 C24 119.6(3) . . ?
C20 C19 B4 125.4(3) . . ?
C24 C19 B4 114.9(2) . . ?
N3 C33 C34 122.3(3) . . ?
N3 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
B10 C85 H85A 109.5 . . ?
B10 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
B10 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C76 C75 C74 120.0(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N4 C36 C35 122.9(3) . . ?
N4 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N10 C90 C89 123.0(3) . . ?
N10 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
N12 C108 C107 122.2(3) . . ?
N12 C108 H108 118.9 . . ?
C107 C108 H108 118.9 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C97 C98 C99 120.0(3) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C64 C65 C66 119.9(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C34 C35 C36 117.7(3) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C79 C80 C81 120.7(3) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
N8 C72 C71 122.4(3) . . ?
N8 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N6 C54 C53 122.1(3) . . ?
N6 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C57 C58 C59 119.6(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C92 C91 C96 119.7(3) . . ?
C92 C91 B11 125.2(3) . . ?
C96 C91 B11 115.1(2) . . ?
N2 C18 C17 122.4(3) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 B2 125.2(3) . . ?
C1 C6 B2 114.9(2) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C81 C82 C83 120.0(3) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
N11 C105 C106 122.3(3) . . ?
N11 C105 H105 118.9 . . ?
C106 C105 H105 118.9 . . ?
C89 C88 C87 118.1(3) . . ?
C89 C88 H88 120.9 . . ?
C87 C88 H88 120.9 . . ?
C106 C107 C108 117.6(3) . . ?
C106 C107 H107 121.2 . . ?
C108 C107 H107 121.2 . . ?
C100 C101 C102 120.3(3) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
N7 C69 C70 122.0(3) . . ?
N7 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 B1 125.0(3) . . ?
C6 C1 B1 115.8(2) . . ?
B9 C86 H86A 109.5 . . ?
B9 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
B9 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
B3 C31 H31A 109.5 . . ?
B3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
B3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C110 C109 C114 121.9(3) . . ?
C110 C109 Br1 119.0(3) . . ?
C114 C109 Br1 119.1(2) . . ?
B7 C67 H67A 109.5 . . ?
B7 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
B7 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
B4 C32 H32A 109.5 . . ?
B4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
B4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
B11 C104 H10A 109.5 . . ?
B11 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
B11 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C95 C96 C91 119.2(3) . . ?
C95 C96 B12 125.4(3) . . ?
C91 C96 B12 115.3(2) . . ?
C52 C53 C54 117.5(3) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C107 C106 C105 118.2(3) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
C100 C99 C98 120.0(3) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
B1 C13 H13A 109.5 . . ?
B1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
B1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C70 C71 C72 118.0(3) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C109 C114 C113 118.8(3) . . ?
C109 C114 H114 120.6 . . ?
C113 C114 H114 120.6 . . ?
C125 O6 C126 116.9(4) . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
B12 C103 H10D 109.5 . . ?
B12 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
B12 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C71 C70 C69 117.8(3) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 H70 121.1 . . ?
C99 C100 C101 120.3(3) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
B8 C68 H68A 109.5 . . ?
B8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
B8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
B6 C49 H49A 109.5 . . ?
B6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
B6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C109 C110 C111 118.5(3) . . ?
C109 C110 H110 120.7 . . ?
C111 C110 H110 120.7 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
N5 C51 C52 122.3(3) . . ?
N5 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C112 C111 C110 119.8(3) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
B2 C14 H14A 109.5 . . ?
B2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
B2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C94 C95 C96 120.6(3) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C93 C94 C95 120.3(3) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C94 C93 C92 119.9(3) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C114 C113 C112 120.0(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C111 C112 C113 121.0(3) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
B5 C50 H50A 109.5 . . ?
B5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
B5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C86 B9 C73 117.7(2) . . ?
C86 B9 C79 117.7(2) . . ?
C73 B9 C79 105.5(2) . . ?
C86 B9 N10 109.6(2) . . ?
C73 B9 N10 101.9(2) . . ?
C79 B9 N10 102.1(2) . . ?
C31 B3 C25 118.5(2) . . ?
C31 B3 C24 117.1(2) . . ?
C25 B3 C24 105.8(2) . . ?
C31 B3 N3 109.7(2) . . ?
C25 B3 N3 101.4(2) . . ?
C24 B3 N3 102.1(2) . . ?
C67 B7 C61 116.9(2) . . ?
C67 B7 C60 117.9(2) . . ?
C61 B7 C60 107.1(2) . . ?
C67 B7 N7 109.7(2) . . ?
C61 B7 N7 101.0(2) . . ?
C60 B7 N7 102.0(2) . . ?
C85 B10 C84 118.0(2) . . ?
C85 B10 C78 117.3(2) . . ?
C84 B10 C78 105.8(2) . . ?
C85 B10 N9 109.7(2) . . ?
C84 B10 N9 101.6(2) . . ?
C78 B10 N9 102.2(2) . . ?
C32 B4 C19 117.8(2) . . ?
C32 B4 C30 118.0(2) . . ?
C19 B4 C30 105.3(2) . . ?
C32 B4 N4 109.2(2) . . ?
C19 B4 N4 102.2(2) . . ?
C30 B4 N4 102.2(2) . . ?
C68 B8 C62 117.9(2) . . ?
C68 B8 C55 117.1(2) . . ?
C62 B8 C55 106.9(2) . . ?
C68 B8 N8 110.1(2) . . ?
C62 B8 N8 100.6(2) . . ?
C55 B8 N8 101.8(2) . . ?
C104 B11 C91 117.0(3) . . ?
C104 B11 C97 118.3(3) . . ?
C91 B11 C97 106.8(2) . . ?
C104 B11 N11 110.2(2) . . ?
C91 B11 N11 101.2(2) . . ?
C97 B11 N11 100.8(2) . . ?
O3 C120 O4 123.0(4) . . ?
O3 C120 C119 125.5(4) . . ?
O4 C120 C119 111.5(3) . . ?
C13 B1 C1 117.3(3) . . ?
C13 B1 C12 118.2(2) . . ?
C1 B1 C12 107.2(2) . . ?
C13 B1 N1 109.8(2) . . ?
C1 B1 N1 101.3(2) . . ?
C12 B1 N1 100.3(2) . . ?
C50 B5 C48 117.8(3) . . ?
C50 B5 C37 117.2(2) . . ?
C48 B5 C37 107.2(2) . . ?
C50 B5 N5 110.3(2) . . ?
C48 B5 N5 99.8(2) . . ?
C37 B5 N5 102.1(2) . . ?
C49 B6 C43 117.6(2) . . ?
C49 B6 C42 117.3(2) . . ?
C43 B6 C42 106.7(2) . . ?
C49 B6 N6 110.0(2) . . ?
C43 B6 N6 100.5(2) . . ?
C42 B6 N6 102.4(2) . . ?
C14 B2 C6 117.0(3) . . ?
C14 B2 C7 118.1(3) . . ?
C6 B2 C7 107.0(2) . . ?
C14 B2 N2 110.3(2) . . ?
C6 B2 N2 101.0(2) . . ?
C7 B2 N2 100.8(2) . . ?
C103 B12 C96 117.4(3) . . ?
C103 B12 C102 117.7(3) . . ?
C96 B12 C102 106.9(2) . . ?
C103 B12 N12 109.9(2) . . ?
C96 B12 N12 101.6(2) . . ?
C102 B12 N12 100.8(2) . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O2 C117 C118 106.9(3) . . ?
O2 C117 H11G 110.3 . . ?
C118 C117 H11G 110.3 . . ?
O2 C117 H11H 110.3 . . ?
C118 C117 H11H 110.3 . . ?
H11G C117 H11H 108.6 . . ?
O1 C116 O2 134.8(5) . . ?
O1 C116 C115 113.3(4) . . ?
O2 C116 C115 111.7(4) . . ?
C120 C119 H11A 109.5 . . ?
C120 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
C120 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C116 C115 H11I 109.5 . . ?
C116 C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C116 C115 H11K 109.5 . . ?
H11I C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
O5 C125 O6 126.8(6) . . ?
O5 C125 C124 116.9(6) . . ?
O6 C125 C124 111.0(5) . . ?
C125 C124 H12A 109.5 . . ?
C125 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C125 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C122 C121 O4 117.7(9) . . ?
O4 C121 C123 96.2(8) . . ?
C122 C121 H121 121.2 . . ?
O4 C121 H121 121.2 . . ?
O4 C121 H12N 112.5 . . ?
C123 C121 H12N 112.5 . . ?
O4 C121 H12O 112.5 . . ?
C123 C121 H12O 112.5 . . ?
H12N C121 H12O 110.0 . . ?
O6 C126 C127 109.3(6) . . ?
O6 C126 C128 99.8(8) . . ?
O6 C126 H12E 109.8 . . ?
C127 C126 H12E 109.8 . . ?
O6 C126 H12D 109.8 . . ?
C127 C126 H12D 109.8 . . ?
H12E C126 H12D 108.3 . . ?
O6 C126 H12G 111.8 . . ?
C128 C126 H12G 111.8 . . ?
O6 C126 H12F 111.8 . . ?
C128 C126 H12F 111.8 . . ?
H12G C126 H12F 109.5 . . ?
C121 C122 H12P 109.5 . . ?
C121 C122 H12Q 109.5 . . ?
H12P C122 H12Q 109.5 . . ?
C121 C122 H12R 109.5 . . ?
H12P C122 H12R 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
C121 C123 H12S 109.5 . . ?
C121 C123 H12T 109.5 . . ?
H12S C123 H12T 109.5 . . ?
C121 C123 H12U 109.5 . . ?
H12S C123 H12U 109.5 . . ?
H12T C123 H12U 109.5 . . ?
C126 C127 H12H 109.5 . . ?
C126 C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C126 C127 H12J 109.5 . . ?
H12H C127 H12J 109.5 . . ?
H12I C127 H12J 109.5 . . ?
C126 C128 H12K 109.5 . . ?
C126 C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C126 C128 H12M 109.5 . . ?
H12K C128 H12M 109.5 . . ?
H12L C128 H12M 109.5 . . ?
 
_refine_diff_density_max    3.097
_refine_diff_density_min   -1.244
_refine_diff_density_rms    0.097



