#------------------------------------------------------------------------------
#$Date: 2017-04-28 04:34:34 +0300 (Fri, 28 Apr 2017) $
#$Revision: 195835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/00/7120044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7120044
loop_
_publ_author_name
'Zhang, Wenxing'
'Sheng, Wanle'
'Yu, Changjiang'
'Wei, Yun'
'Wang, Hua'
'Hao, Erhong'
'Jiao, Lijuan'
_publ_section_title
;
 One-pot synthesis and properties of well-defined butadiynylene-BODIPY
 oligomers
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02393F
_journal_year                    2017
_chemical_formula_sum            'C54 H60 B2 F4 N4 Si2'
_chemical_formula_weight         918.86
_chemical_name_systematic        'BODIPY dimer'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-25 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7144(19)
_cell_length_b                   16.4758(13)
_cell_length_c                   29.359(2)
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.23
_cell_volume                     11471.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            77378
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9549
_refine_ls_number_restraints     1569
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.1275
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2550P)²+23.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3584
_refine_ls_wR_factor_ref         0.4482
_reflns_number_gt                4247
_reflns_number_total             9549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc02393f2.cif
_cod_data_source_block           150724a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P_b_c_n
_cod_database_code               7120044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3248(3) 0.0956(4) 0.0668(2) 0.0562(17) Uani 1 1 d . . .
B2 B 0.2112(3) 0.3266(4) 0.2435(2) 0.0553(17) Uani 1 1 d . . .
C1 C 0.3919(2) 0.0769(4) 0.1339(2) 0.0683(12) Uani 1 1 d U . .
C2 C 0.3892(2) 0.0778(4) 0.1818(2) 0.0707(13) Uani 1 1 d U . .
C3 C 0.3342(3) 0.0865(3) 0.1950(2) 0.0689(11) Uani 1 1 d U . .
C4 C 0.3022(2) 0.0921(3) 0.1541(2) 0.0635(10) Uani 1 1 d U . .
C5 C 0.2445(2) 0.1038(3) 0.14570(19) 0.0622(10) Uani 1 1 d U A .
C6 C 0.2235(2) 0.1087(3) 0.1013(2) 0.0626(10) Uani 1 1 d U . .
C7 C 0.1687(2) 0.1185(4) 0.0840(2) 0.0665(11) Uani 1 1 d U . .
C8 C 0.1745(2) 0.1231(4) 0.0368(2) 0.0706(13) Uani 1 1 d U . .
C9 C 0.2315(2) 0.1172(4) 0.0260(2) 0.0666(12) Uani 1 1 d U . .
C10 C 0.4422(2) 0.0699(4) 0.1047(2) 0.0847(19) Uani 1 1 d U . .
H10A H 0.4409 0.0196 0.0883 0.127 Uiso 1 1 calc R . .
H10B H 0.4755 0.0713 0.1233 0.127 Uiso 1 1 calc R . .
H10C H 0.4430 0.1143 0.0836 0.127 Uiso 1 1 calc R . .
C11 C 0.4378(3) 0.0714(4) 0.2109(2) 0.0771(14) Uani 1 1 d U . .
C13 C 0.3164(3) 0.0892(4) 0.2439(2) 0.0823(16) Uani 1 1 d U . .
H13A H 0.3472 0.0726 0.2629 0.123 Uiso 1 1 calc R . .
H13B H 0.2850 0.0533 0.2484 0.123 Uiso 1 1 calc R . .
H13C H 0.3054 0.1436 0.2517 0.123 Uiso 1 1 calc R . .
C14 C 0.1127(2) 0.1226(4) 0.1076(2) 0.0789(16) Uani 1 1 d U . .
H14A H 0.0830 0.1191 0.0854 0.118 Uiso 1 1 calc R . .
H14B H 0.1097 0.1730 0.1238 0.118 Uiso 1 1 calc R . .
H14C H 0.1095 0.0782 0.1287 0.118 Uiso 1 1 calc R . .
C15 C 0.2576(3) 0.1190(4) -0.0205(2) 0.0819(18) Uani 1 1 d U . .
H15A H 0.2818 0.1655 -0.0230 0.123 Uiso 1 1 calc R . .
H15B H 0.2285 0.1221 -0.0431 0.123 Uiso 1 1 calc R . .
H15C H 0.2793 0.0705 -0.0251 0.123 Uiso 1 1 calc R . .
C16 C 0.1299(3) 0.1339(4) 0.0050(2) 0.0789(14) Uani 1 1 d U . .
C17 C 0.0915(3) 0.1439(5) -0.0206(3) 0.0981(15) Uani 1 1 d U A .
C18 C -0.0293(5) 0.1904(9) -0.0218(5) 0.142(3) Uani 0.442(5) 1 d PDU A 1
H18A H -0.0596 0.2078 -0.0411 0.212 Uiso 0.442(5) 1 calc PR A 1
H18B H -0.0182 0.2342 -0.0022 0.212 Uiso 0.442(5) 1 calc PR A 1
H18C H -0.0414 0.1452 -0.0037 0.212 Uiso 0.442(5) 1 calc PR A 1
C19 C 0.0513(6) 0.2426(7) -0.0943(5) 0.143(3) Uani 0.442(5) 1 d PDU A 1
H19A H 0.0215 0.2543 -0.1154 0.214 Uiso 0.442(5) 1 calc PR A 1
H19B H 0.0844 0.2263 -0.1107 0.214 Uiso 0.442(5) 1 calc PR A 1
H19C H 0.0595 0.2902 -0.0766 0.214 Uiso 0.442(5) 1 calc PR A 1
C20 C 0.0142(7) 0.0712(6) -0.0904(5) 0.149(4) Uani 0.442(5) 1 d PDU A 1
H20A H 0.0178 0.0234 -0.0719 0.224 Uiso 0.442(5) 1 calc PR A 1
H20B H 0.0404 0.0683 -0.1153 0.224 Uiso 0.442(5) 1 calc PR A 1
H20C H -0.0235 0.0746 -0.1021 0.224 Uiso 0.442(5) 1 calc PR A 1
C18' C -0.0087(5) 0.2451(6) -0.0312(4) 0.144(3) Uani 0.558(5) 1 d PDU A 2
H18D H -0.0433 0.2535 -0.0475 0.216 Uiso 0.558(5) 1 calc PR A 2
H18E H 0.0141 0.2932 -0.0330 0.216 Uiso 0.558(5) 1 calc PR A 2
H18F H -0.0169 0.2333 0.0002 0.216 Uiso 0.558(5) 1 calc PR A 2
C19' C 0.0505(6) 0.1789(8) -0.1134(3) 0.146(3) Uani 0.558(5) 1 d PDU A 2
H19D H 0.0200 0.2036 -0.1298 0.220 Uiso 0.558(5) 1 calc PR A 2
H19E H 0.0604 0.1284 -0.1277 0.220 Uiso 0.558(5) 1 calc PR A 2
H19F H 0.0825 0.2145 -0.1136 0.220 Uiso 0.558(5) 1 calc PR A 2
C20' C -0.0188(5) 0.0710(7) -0.0537(5) 0.146(3) Uani 0.558(5) 1 d PDU A 2
H20D H -0.0399 0.0724 -0.0258 0.218 Uiso 0.558(5) 1 calc PR A 2
H20E H 0.0030 0.0220 -0.0550 0.218 Uiso 0.558(5) 1 calc PR A 2
H20F H -0.0443 0.0727 -0.0791 0.218 Uiso 0.558(5) 1 calc PR A 2
C21 C 0.2028(2) 0.1100(3) 0.1857(2) 0.0730(10) Uani 1 1 d DU . .
C22 C 0.1900(4) 0.0236(7) 0.2037(4) 0.0887(5) Uani 0.442(5) 1 d PDU A 1
C23 C 0.1553(4) 0.0276(8) 0.2474(4) 0.0898(6) Uani 0.442(5) 1 d PDU A 1
C24 C 0.0982(4) 0.0679(9) 0.2401(3) 0.1033(15) Uani 0.442(5) 1 d PDU A 1
C25 C 0.0618(5) 0.0553(8) 0.2845(3) 0.1162(18) Uani 0.442(5) 1 d PDU A 1
C26 C 0.0708(3) 0.1281(5) 0.3150(3) 0.1322(16) Uani 1 1 d DU . .
C27 C 0.0309(4) 0.1278(7) 0.3563(3) 0.193(4) Uani 1 1 d DU A .
H27A H 0.0122 0.0763 0.3582 0.289 Uiso 1 1 calc R . .
H27B H 0.0034 0.1701 0.3528 0.289 Uiso 1 1 calc R . .
H27C H 0.0522 0.1369 0.3836 0.289 Uiso 1 1 calc R . .
C28 C 0.3184(2) 0.3123(3) 0.2503(2) 0.0611(12) Uani 1 1 d U . .
C29 C 0.3650(2) 0.3050(3) 0.2212(2) 0.0640(12) Uani 1 1 d U . .
C30 C 0.3462(2) 0.3059(3) 0.1767(2) 0.0601(10) Uani 1 1 d U . .
C31 C 0.2868(2) 0.3126(3) 0.17877(19) 0.0565(10) Uani 1 1 d U . .
C32 C 0.2460(2) 0.3182(3) 0.14450(18) 0.0564(10) Uani 1 1 d U . .
C33 C 0.1884(2) 0.3293(3) 0.15590(19) 0.0559(11) Uani 1 1 d U . .
C34 C 0.1395(2) 0.3389(3) 0.12854(19) 0.0579(11) Uani 1 1 d U . .
C35 C 0.0954(2) 0.3484(3) 0.1589(2) 0.0613(12) Uani 1 1 d U . .
C36 C 0.1161(2) 0.3452(3) 0.2035(2) 0.0609(12) Uani 1 1 d U . .
C37 C 0.3184(3) 0.3141(4) 0.3009(2) 0.0817(18) Uani 1 1 d U . .
H37A H 0.3458 0.3526 0.3113 0.123 Uiso 1 1 calc R . .
H37B H 0.3276 0.2612 0.3124 0.123 Uiso 1 1 calc R . .
H37C H 0.2817 0.3296 0.3116 0.123 Uiso 1 1 calc R . .
C38 C 0.4230(2) 0.3017(4) 0.2356(2) 0.0663(13) Uani 1 1 d U . .
C39 C 0.4716(2) 0.3007(4) 0.2446(2) 0.0685(14) Uani 1 1 d U . .
C40 C 0.3859(2) 0.3008(4) 0.1373(2) 0.0697(15) Uani 1 1 d U . .
H40A H 0.3857 0.3514 0.1210 0.104 Uiso 1 1 calc R . .
H40B H 0.3744 0.2578 0.1173 0.104 Uiso 1 1 calc R . .
H40C H 0.4233 0.2901 0.1483 0.104 Uiso 1 1 calc R . .
C41 C 0.1322(2) 0.3403(4) 0.0782(2) 0.0674(15) Uani 1 1 d U . .
H41A H 0.1398 0.2873 0.0661 0.101 Uiso 1 1 calc R . .
H41B H 0.1578 0.3788 0.0651 0.101 Uiso 1 1 calc R . .
H41C H 0.0941 0.3556 0.0710 0.101 Uiso 1 1 calc R . .
C42 C 0.0835(2) 0.3513(4) 0.2468(2) 0.0729(17) Uani 1 1 d U . .
H42A H 0.1003 0.3167 0.2694 0.109 Uiso 1 1 calc R . .
H42B H 0.0453 0.3347 0.2416 0.109 Uiso 1 1 calc R . .
H42C H 0.0841 0.4064 0.2574 0.109 Uiso 1 1 calc R . .
C43 C 0.0371(2) 0.3615(4) 0.1467(2) 0.0668(13) Uani 1 1 d U . .
C44 C -0.0098(2) 0.3758(4) 0.1337(2) 0.0761(14) Uani 1 1 d U . .
C45 C -0.1048(4) 0.4939(6) 0.1441(3) 0.141(3) Uani 1 1 d U . .
H45A H -0.1259 0.4742 0.1697 0.212 Uiso 1 1 calc R . .
H45B H -0.1287 0.5268 0.1253 0.212 Uiso 1 1 calc R . .
H45C H -0.0736 0.5259 0.1547 0.212 Uiso 1 1 calc R . .
C46 C -0.1285(4) 0.3268(6) 0.1156(4) 0.148(3) Uani 1 1 d U . .
H46A H -0.1204 0.2850 0.0937 0.221 Uiso 1 1 calc R . .
H46B H -0.1655 0.3481 0.1102 0.221 Uiso 1 1 calc R . .
H46C H -0.1267 0.3044 0.1458 0.221 Uiso 1 1 calc R . .
C47 C -0.0660(4) 0.4403(7) 0.0513(3) 0.138(3) Uani 1 1 d U . .
H47A H -0.0428 0.4881 0.0514 0.207 Uiso 1 1 calc R . .
H47B H -0.1015 0.4524 0.0373 0.207 Uiso 1 1 calc R . .
H47C H -0.0474 0.3981 0.0345 0.207 Uiso 1 1 calc R . .
C48 C 0.2630(2) 0.3134(3) 0.09577(19) 0.0618(11) Uani 1 1 d U . .
H48A H 0.2318 0.2921 0.0781 0.074 Uiso 1 1 calc R . .
H48B H 0.2943 0.2758 0.0929 0.074 Uiso 1 1 calc R . .
C49 C 0.2804(2) 0.3954(3) 0.0763(2) 0.0679(12) Uani 1 1 d U . .
H49A H 0.2478 0.4309 0.0762 0.081 Uiso 1 1 calc R . .
H49B H 0.3085 0.4194 0.0961 0.081 Uiso 1 1 calc R . .
C50 C 0.3041(3) 0.3910(5) 0.0286(2) 0.0899(16) Uani 1 1 d U . .
H50A H 0.3215 0.4427 0.0213 0.108 Uiso 1 1 calc R . .
H50B H 0.3333 0.3499 0.0278 0.108 Uiso 1 1 calc R . .
C51 C 0.2617(3) 0.3720(5) -0.0067(2) 0.1043(16) Uani 1 1 d U . .
H51A H 0.2302 0.4091 -0.0035 0.125 Uiso 1 1 calc R . .
H51B H 0.2476 0.3175 -0.0016 0.125 Uiso 1 1 calc R . .
C52 C 0.2838(4) 0.3774(6) -0.0546(3) 0.128(2) Uani 1 1 d U . .
H52A H 0.3121 0.3356 -0.0595 0.154 Uiso 1 1 calc R . .
H52B H 0.3015 0.4298 -0.0594 0.154 Uiso 1 1 calc R . .
C53 C 0.2333(4) 0.3658(7) -0.0899(3) 0.149(2) Uani 1 1 d U . .
H53A H 0.2187 0.3109 -0.0888 0.178 Uiso 1 1 calc R . .
H53B H 0.2029 0.4036 -0.0836 0.178 Uiso 1 1 calc R . .
C54 C 0.2601(6) 0.3833(8) -0.1360(4) 0.190(4) Uani 1 1 d U . .
H54A H 0.2729 0.4385 -0.1369 0.285 Uiso 1 1 calc R . .
H54B H 0.2327 0.3748 -0.1597 0.285 Uiso 1 1 calc R . .
H54C H 0.2915 0.3475 -0.1407 0.285 Uiso 1 1 calc R . .
C22' C 0.1766(4) 0.0260(6) 0.1955(3) 0.0796(13) Uani 0.558(5) 1 d PDU A 2
C23' C 0.1277(4) 0.0328(7) 0.2291(3) 0.1000(15) Uani 0.558(5) 1 d PDU A 2
C24' C 0.1487(4) 0.0554(8) 0.2760(3) 0.1044(15) Uani 0.558(5) 1 d PDU A 2
C25' C 0.1010(4) 0.0489(7) 0.3113(3) 0.1173(18) Uani 0.558(5) 1 d PDU A 2
F1 F 0.34099(13) 0.02796(19) 0.04267(11) 0.0731(10) Uani 1 1 d . . .
F2 F 0.35182(12) 0.16369(19) 0.04895(11) 0.0695(9) Uani 1 1 d . . .
F3 F 0.20725(13) 0.3948(2) 0.26975(11) 0.0762(10) Uani 1 1 d . . .
F4 F 0.19672(12) 0.2587(2) 0.26874(10) 0.0719(10) Uani 1 1 d . . .
N1 N 0.34015(17) 0.0862(3) 0.11724(15) 0.0583(13) Uani 1 1 d . . .
N2 N 0.26079(17) 0.1075(3) 0.06398(14) 0.0531(12) Uani 1 1 d . . .
N3 N 0.27171(16) 0.3169(3) 0.22476(14) 0.0543(12) Uani 1 1 d . . .
N4 N 0.17213(16) 0.3341(2) 0.20121(14) 0.0514(12) Uani 1 1 d . . .
Si1 Si 0.02930(11) 0.1604(2) -0.05617(10) 0.1538(13) Uani 1 1 d D . .
Si2 Si -0.07778(7) 0.40629(17) 0.11032(8) 0.1031(8) Uani 1 1 d . . .
C12 C 0.4771(3) 0.0704(4) 0.2360(2) 0.0795(15) Uani 1 1 d U . .
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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
F1 B1 F2 109.3(5) .
F1 B1 N2 110.7(5) .
F2 B1 N2 109.4(4) .
F1 B1 N1 110.5(5) .
F2 B1 N1 109.5(5) .
N2 B1 N1 107.5(4) .
F3 B2 F4 110.3(5) .
F3 B2 N3 110.5(5) .
F4 B2 N3 109.8(5) .
F3 B2 N4 110.1(5) .
F4 B2 N4 110.1(4) .
N3 B2 N4 106.1(4) .
N1 C1 C2 108.9(5) .
N1 C1 C10 122.8(6) .
C2 C1 C10 128.2(5) .
C3 C2 C1 109.1(5) .
C3 C2 C11 127.1(6) .
C1 C2 C11 123.8(6) .
C2 C3 C4 106.1(5) .
C2 C3 C13 122.9(6) .
C4 C3 C13 131.0(6) .
C5 C4 N1 119.8(5) .
C5 C4 C3 132.6(5) .
N1 C4 C3 107.6(5) .
C6 C5 C4 121.3(5) .
C6 C5 C21 118.6(5) .
C4 C5 C21 120.1(5) .
C5 C6 N2 120.1(5) .
C5 C6 C7 132.3(5) .
N2 C6 C7 107.6(5) .
C8 C7 C6 105.8(5) .
C8 C7 C14 123.0(5) .
C6 C7 C14 131.2(6) .
C9 C8 C7 108.6(5) .
C9 C8 C16 125.6(6) .
C7 C8 C16 125.8(6) .
N2 C9 C8 109.0(5) .
N2 C9 C15 123.6(5) .
C8 C9 C15 127.4(5) .
C1 C10 H10A 109.5 .
C1 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C1 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 C2 176.2(7) .
C3 C13 H13A 109.5 .
C3 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C3 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C7 C14 H14A 109.5 .
C7 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C7 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C9 C15 H15A 109.5 .
C9 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C9 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 C8 178.0(8) .
C16 C17 Si1 175.8(7) .
Si1 C18 H18A 109.5 .
Si1 C18 H18B 109.5 .
Si1 C18 H18C 109.5 .
Si1 C19 H19A 109.5 .
Si1 C19 H19B 109.5 .
Si1 C19 H19C 109.5 .
Si1 C20 H20A 109.5 .
Si1 C20 H20B 109.5 .
Si1 C20 H20C 109.5 .
Si1 C18' H18D 109.5 .
Si1 C18' H18E 109.5 .
H18D C18' H18E 109.5 .
Si1 C18' H18F 109.5 .
H18D C18' H18F 109.5 .
H18E C18' H18F 109.5 .
Si1 C19' H19D 109.5 .
Si1 C19' H19E 109.5 .
H19D C19' H19E 109.5 .
Si1 C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
Si1 C20' H20D 109.5 .
Si1 C20' H20E 109.5 .
H20D C20' H20E 109.5 .
Si1 C20' H20F 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
C5 C21 C22' 110.0(5) .
C5 C21 C22 108.9(5) .
C22' C21 C22 14.9(6) .
C23 C22 C21 110.7(8) .
C24 C23 C22 112.2(8) .
C23 C24 C25 108.1(9) .
C26 C25 C24 107.9(9) .
C25' C26 C25 48.0(7) .
C25' C26 C27 110.5(7) .
C25 C26 C27 112.1(7) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
N3 C28 C29 108.3(5) .
N3 C28 C37 124.0(5) .
C29 C28 C37 127.7(5) .
C30 C29 C28 108.7(5) .
C30 C29 C38 125.9(5) .
C28 C29 C38 125.3(5) .
C29 C30 C31 106.4(5) .
C29 C30 C40 121.9(5) .
C31 C30 C40 131.7(5) .
N3 C31 C32 120.9(5) .
N3 C31 C30 107.5(5) .
C32 C31 C30 131.6(5) .
C31 C32 C33 120.3(5) .
C31 C32 C48 120.0(5) .
C33 C32 C48 119.7(5) .
N4 C33 C32 120.2(5) .
N4 C33 C34 107.9(4) .
C32 C33 C34 131.9(5) .
C35 C34 C33 105.5(5) .
C35 C34 C41 123.3(5) .
C33 C34 C41 131.2(5) .
C34 C35 C36 109.5(5) .
C34 C35 C43 125.6(5) .
C36 C35 C43 124.9(5) .
N4 C36 C35 107.8(5) .
N4 C36 C42 124.3(5) .
C35 C36 C42 127.9(5) .
C28 C37 H37A 109.5 .
C28 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C28 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C39 C38 C29 175.6(7) .
C38 C39 C39 179.1(7) 4_655
C30 C40 H40A 109.5 .
C30 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C30 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C34 C41 H41A 109.5 .
C34 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C34 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C36 C42 H42A 109.5 .
C36 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C36 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C44 C43 C35 174.8(7) .
C43 C44 Si2 173.9(6) .
Si2 C45 H45A 109.5 .
Si2 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
Si2 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
Si2 C46 H46A 109.5 .
Si2 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
Si2 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
Si2 C47 H47A 109.5 .
Si2 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
Si2 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C32 C48 C49 112.8(5) .
C32 C48 H48A 109.0 .
C49 C48 H48A 109.0 .
C32 C48 H48B 109.0 .
C49 C48 H48B 109.0 .
H48A C48 H48B 107.8 .
C50 C49 C48 114.0(5) .
C50 C49 H49A 108.7 .
C48 C49 H49A 108.7 .
C50 C49 H49B 108.7 .
C48 C49 H49B 108.7 .
H49A C49 H49B 107.6 .
C51 C50 C49 114.1(6) .
C51 C50 H50A 108.7 .
C49 C50 H50A 108.7 .
C51 C50 H50B 108.7 .
C49 C50 H50B 108.7 .
H50A C50 H50B 107.6 .
C50 C51 C52 114.0(7) .
C50 C51 H51A 108.8 .
C52 C51 H51A 108.8 .
C50 C51 H51B 108.8 .
C52 C51 H51B 108.8 .
H51A C51 H51B 107.7 .
C51 C52 C53 109.8(7) .
C51 C52 H52A 109.7 .
C53 C52 H52A 109.7 .
C51 C52 H52B 109.7 .
C53 C52 H52B 109.7 .
H52A C52 H52B 108.2 .
C54 C53 C52 104.1(9) .
C54 C53 H53A 110.9 .
C52 C53 H53A 110.9 .
C54 C53 H53B 110.9 .
C52 C53 H53B 110.9 .
H53A C53 H53B 109.0 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C53 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C23' C22' C21 111.1(7) .
C24' C23' C22' 110.9(8) .
C23' C24' C25' 110.8(8) .
C26 C25' C24' 109.9(9) .
C1 N1 C4 108.3(5) .
C1 N1 B1 125.9(5) .
C4 N1 B1 125.6(4) .
C9 N2 C6 109.0(4) .
C9 N2 B1 125.5(5) .
C6 N2 B1 125.6(4) .
C28 N3 C31 109.0(4) .
C28 N3 B2 125.0(4) .
C31 N3 B2 126.0(4) .
C36 N4 C33 109.3(4) .
C36 N4 B2 124.1(4) .
C33 N4 B2 126.5(4) .
C19' Si1 C18 134.9(7) .
C19' Si1 C18' 113.0(6) .
C18 Si1 C18' 34.2(6) .
C19' Si1 C20 70.8(6) .
C18 Si1 C20 112.5(6) .
C18' Si1 C20 138.4(7) .
C19' Si1 C17 109.7(5) .
C18 Si1 C17 110.2(5) .
C18' Si1 C17 106.5(5) .
C20 Si1 C17 110.8(6) .
C19' Si1 C19 38.5(6) .
C18 Si1 C19 111.2(6) .
C18' Si1 C19 79.6(6) .
C20 Si1 C19 108.5(6) .
C17 Si1 C19 103.3(6) .
C19' Si1 C20' 110.1(6) .
C18 Si1 C20' 73.8(6) .
C18' Si1 C20' 106.7(5) .
C20 Si1 C20' 42.4(6) .
C17 Si1 C20' 110.7(5) .
C19 Si1 C20' 141.4(7) .
C46 Si2 C44 111.1(4) .
C46 Si2 C47 114.0(5) .
C44 Si2 C47 107.6(3) .
C46 Si2 C45 106.9(5) .
C44 Si2 C45 108.5(4) .
C47 Si2 C45 108.5(5) .
C11 C12 C12 178.6(9) 4_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.375(7) .
B1 F2 1.395(7) .
B1 N2 1.533(7) .
B1 N1 1.533(8) .
B2 F3 1.366(7) .
B2 F4 1.384(7) .
B2 N3 1.545(7) .
B2 N4 1.555(7) .
C1 N1 1.331(7) .
C1 C2 1.408(9) .
C1 C10 1.473(8) .
C2 C3 1.369(8) .
C2 C11 1.438(8) .
C3 C4 1.423(8) .
C3 C13 1.497(9) .
C4 C5 1.403(8) .
C4 N1 1.411(7) .
C5 C6 1.398(8) .
C5 C21 1.539(8) .
C6 N2 1.407(7) .
C6 C7 1.406(8) .
C7 C8 1.395(8) .
C7 C14 1.499(8) .
C8 C9 1.392(8) .
C8 C16 1.422(8) .
C9 N2 1.323(7) .
C9 C15 1.498(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.188(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.192(9) .
C17 Si1 1.828(8) .
C18 Si1 1.786(10) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 Si1 1.832(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 Si1 1.816(11) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18' Si1 1.816(10) .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' Si1 1.781(10) .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' Si1 1.864(10) .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 C22' 1.546(10) .
C21 C22 1.548(11) .
C22 C23 1.528(11) .
C23 C24 1.523(11) .
C24 C25 1.578(11) .
C25 C26 1.509(11) .
C26 C25' 1.492(11) .
C26 C27 1.540(9) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N3 1.340(7) .
C28 C29 1.402(8) .
C28 C37 1.484(8) .
C29 C30 1.380(8) .
C29 C38 1.440(7) .
C30 C31 1.413(7) .
C30 C40 1.496(8) .
C31 N3 1.399(7) .
C31 C32 1.400(7) .
C32 C33 1.417(7) .
C32 C48 1.489(8) .
C33 N4 1.388(7) .
C33 C34 1.421(7) .
C34 C35 1.382(7) .
C34 C41 1.488(8) .
C35 C36 1.400(8) .
C35 C43 1.445(7) .
C36 N4 1.344(6) .
C36 C42 1.491(8) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.182(7) .
C39 C39 1.384(11) 4_655
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.198(8) .
C44 Si2 1.823(6) .
C45 Si2 1.865(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 Si2 1.785(9) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 Si2 1.843(9) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 C49 1.523(8) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.510(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.478(10) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.504(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.595(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.522(14) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C22' C23' 1.525(10) .
C23' C24' 1.510(11) .
C24' C25' 1.538(10) .
C12 C12 1.363(12) 4_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.0(7) .
C10 C1 C2 C3 179.0(6) .
N1 C1 C2 C11 -178.2(5) .
C10 C1 C2 C11 -0.2(10) .
C1 C2 C3 C4 -0.7(7) .
C11 C2 C3 C4 178.6(6) .
C1 C2 C3 C13 179.6(5) .
C11 C2 C3 C13 -1.1(10) .
C2 C3 C4 C5 -177.8(6) .
C13 C3 C4 C5 1.9(11) .
C2 C3 C4 N1 0.1(6) .
C13 C3 C4 N1 179.8(6) .
N1 C4 C5 C6 1.0(8) .
C3 C4 C5 C6 178.7(6) .
N1 C4 C5 C21 179.9(5) .
C3 C4 C5 C21 -2.5(9) .
C4 C5 C6 N2 -4.4(8) .
C21 C5 C6 N2 176.7(4) .
C4 C5 C6 C7 178.6(6) .
C21 C5 C6 C7 -0.3(9) .
C5 C6 C7 C8 177.1(6) .
N2 C6 C7 C8 -0.2(6) .
C5 C6 C7 C14 -3.8(11) .
N2 C6 C7 C14 178.9(6) .
C6 C7 C8 C9 -0.7(7) .
C14 C7 C8 C9 -179.9(6) .
C6 C7 C8 C16 -179.3(6) .
C14 C7 C8 C16 1.5(10) .
C7 C8 C9 N2 1.3(7) .
C16 C8 C9 N2 180.0(6) .
C7 C8 C9 C15 179.8(6) .
C16 C8 C9 C15 -1.5(11) .
C3 C2 C11 C12 -59(11) .
C1 C2 C11 C12 120(11) .
C9 C8 C16 C17 -157(22) .
C7 C8 C16 C17 21(23) .
C8 C16 C17 Si1 -14(31) .
C6 C5 C21 C22' 84.3(7) .
C4 C5 C21 C22' -94.6(7) .
C6 C5 C21 C22 100.1(7) .
C4 C5 C21 C22 -78.8(8) .
C5 C21 C22 C23 172.2(7) .
C22' C21 C22 C23 -91(2) .
C21 C22 C23 C24 61.8(12) .
C22 C23 C24 C25 170.3(10) .
C23 C24 C25 C26 92.6(11) .
C24 C25 C26 C25' -89.9(9) .
C24 C25 C26 C27 172.0(8) .
N3 C28 C29 C30 0.5(6) .
C37 C28 C29 C30 -180.0(6) .
N3 C28 C29 C38 177.4(5) .
C37 C28 C29 C38 -3.1(10) .
C28 C29 C30 C31 -0.9(6) .
C38 C29 C30 C31 -177.7(5) .
C28 C29 C30 C40 178.7(5) .
C38 C29 C30 C40 1.9(9) .
C29 C30 C31 N3 1.0(6) .
C40 C30 C31 N3 -178.6(5) .
C29 C30 C31 C32 178.3(6) .
C40 C30 C31 C32 -1.3(10) .
N3 C31 C32 C33 0.8(8) .
C30 C31 C32 C33 -176.2(5) .
N3 C31 C32 C48 -180.0(5) .
C30 C31 C32 C48 3.0(9) .
C31 C32 C33 N4 -0.5(8) .
C48 C32 C33 N4 -179.8(5) .
C31 C32 C33 C34 178.1(5) .
C48 C32 C33 C34 -1.2(9) .
N4 C33 C34 C35 -0.6(6) .
C32 C33 C34 C35 -179.3(6) .
N4 C33 C34 C41 179.0(5) .
C32 C33 C34 C41 0.2(10) .
C33 C34 C35 C36 0.3(6) .
C41 C34 C35 C36 -179.3(5) .
C33 C34 C35 C43 178.9(5) .
C41 C34 C35 C43 -0.7(9) .
C34 C35 C36 N4 0.1(6) .
C43 C35 C36 N4 -178.5(5) .
C34 C35 C36 C42 -179.0(6) .
C43 C35 C36 C42 2.4(10) .
C30 C29 C38 C39 19(9) .
C28 C29 C38 C39 -157(8) .
C29 C38 C39 C39 99(62) 4_655
C34 C35 C43 C44 -34(8) .
C36 C35 C43 C44 144(7) .
C35 C43 C44 Si2 -19(12) .
C31 C32 C48 C49 -86.2(6) .
C33 C32 C48 C49 93.0(6) .
C32 C48 C49 C50 173.5(5) .
C48 C49 C50 C51 70.8(8) .
C49 C50 C51 C52 173.2(7) .
C50 C51 C52 C53 -173.5(8) .
C51 C52 C53 C54 173.0(9) .
C5 C21 C22' C23' -170.0(6) .
C22 C21 C22' C23' 101(2) .
C21 C22' C23' C24' -68.9(11) .
C22' C23' C24' C25' -170.9(9) .
C25 C26 C25' C24' 89.1(9) .
C27 C26 C25' C24' -169.1(8) .
C23' C24' C25' C26 -90.2(11) .
C2 C1 N1 C4 -1.0(6) .
C10 C1 N1 C4 -179.1(5) .
C2 C1 N1 B1 174.8(5) .
C10 C1 N1 B1 -3.4(9) .
C5 C4 N1 C1 178.8(5) .
C3 C4 N1 C1 0.6(6) .
C5 C4 N1 B1 3.0(8) .
C3 C4 N1 B1 -175.2(5) .
F1 B1 N1 C1 61.1(7) .
F2 B1 N1 C1 -59.4(7) .
N2 B1 N1 C1 -178.1(5) .
F1 B1 N1 C4 -123.9(5) .
F2 B1 N1 C4 115.7(5) .
N2 B1 N1 C4 -3.1(7) .
C8 C9 N2 C6 -1.4(6) .
C15 C9 N2 C6 180.0(5) .
C8 C9 N2 B1 177.7(5) .
C15 C9 N2 B1 -0.9(9) .
C5 C6 N2 C9 -176.7(5) .
C7 C6 N2 C9 1.0(6) .
C5 C6 N2 B1 4.2(8) .
C7 C6 N2 B1 -178.1(5) .
F1 B1 N2 C9 -58.8(7) .
F2 B1 N2 C9 61.6(7) .
N1 B1 N2 C9 -179.5(5) .
F1 B1 N2 C6 120.2(5) .
F2 B1 N2 C6 -119.4(5) .
N1 B1 N2 C6 -0.6(7) .
C29 C28 N3 C31 0.1(6) .
C37 C28 N3 C31 -179.4(5) .
C29 C28 N3 B2 -179.2(5) .
C37 C28 N3 B2 1.3(8) .
C32 C31 N3 C28 -178.3(5) .
C30 C31 N3 C28 -0.7(6) .
C32 C31 N3 B2 0.9(8) .
C30 C31 N3 B2 178.6(5) .
F3 B2 N3 C28 57.5(7) .
F4 B2 N3 C28 -64.3(7) .
N4 B2 N3 C28 176.8(5) .
F3 B2 N3 C31 -121.6(5) .
F4 B2 N3 C31 116.6(5) .
N4 B2 N3 C31 -2.4(7) .
C35 C36 N4 C33 -0.5(6) .
C42 C36 N4 C33 178.7(5) .
C35 C36 N4 B2 -179.5(5) .
C42 C36 N4 B2 -0.3(8) .
C32 C33 N4 C36 179.6(5) .
C34 C33 N4 C36 0.7(6) .
C32 C33 N4 B2 -1.5(8) .
C34 C33 N4 B2 179.6(5) .
F3 B2 N4 C36 -59.0(7) .
F4 B2 N4 C36 62.7(7) .
N3 B2 N4 C36 -178.5(5) .
F3 B2 N4 C33 122.2(5) .
F4 B2 N4 C33 -116.1(5) .
N3 B2 N4 C33 2.7(7) .
C16 C17 Si1 C19' 165(10) .
C16 C17 Si1 C18 6(10) .
C16 C17 Si1 C18' 42(10) .
C16 C17 Si1 C20 -119(10) .
C16 C17 Si1 C19 125(10) .
C16 C17 Si1 C20' -73(10) .
C43 C44 Si2 C46 161(6) .
C43 C44 Si2 C47 35(6) .
C43 C44 Si2 C45 -82(6) .
C2 C11 C12 C12 -85(36) 4_655
