#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033644.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_7033644
loop_
_publ_author_name
'Dvivedi, Avanish'
'Rajakannu, Palanisamy'
'Ravikanth, Mangalampalli'
_publ_section_title
;
 meso-Salicylaldehyde substituted BODIPY as a chemodosimetric sensor for
 cyanide anions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4054
_journal_page_last               4062
_journal_paper_doi               10.1039/c4dt03568b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C43 H45 B2 F4 N4 O4'
_chemical_formula_sum            'C43 H45 B2 F4 N4 O4'
_chemical_formula_weight         779.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2015-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.926(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.954(2)
_cell_length_b                   11.402(2)
_cell_length_c                   29.319(5)
_cell_measurement_reflns_used    7487
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.6
_cell_volume                     3991.0(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+1.7907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6705
_reflns_number_total             7023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03568b2.cif
_cod_data_source_block           mr-ad-bodipy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033644.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7033644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
C1 C 0.75795(17) -0.00252(19) 0.35430(7) 0.0383(5) Uani 1 1 d . . .
H1 H 0.7804 -0.0824 0.3540 0.046 Uiso 1 1 calc R . .
C2 C 0.81466(17) 0.08867(19) 0.33431(7) 0.0388(5) Uani 1 1 d . . .
H2 H 0.8814 0.0825 0.3182 0.047 Uiso 1 1 calc R . .
C3 C 0.75568(16) 0.18999(18) 0.34221(7) 0.0338(4) Uani 1 1 d . . .
H3 H 0.7742 0.2668 0.3325 0.041 Uiso 1 1 calc R . .
C4 C 0.66343(15) 0.15869(16) 0.36724(6) 0.0283(4) Uani 1 1 d . . .
C5 C 0.57767(15) 0.22668(16) 0.38438(6) 0.0259(4) Uani 1 1 d . . .
C6 C 0.49433(16) 0.17546(16) 0.40909(6) 0.0288(4) Uani 1 1 d . . .
C7 C 0.40203(16) 0.22406(17) 0.43089(7) 0.0339(4) Uani 1 1 d . . .
H7 H 0.3807 0.3043 0.4307 0.041 Uiso 1 1 calc R . .
C8 C 0.34919(19) 0.13477(19) 0.45220(8) 0.0414(5) Uani 1 1 d . . .
H8 H 0.2847 0.1412 0.4697 0.050 Uiso 1 1 calc R . .
C9 C 0.40854(19) 0.03165(19) 0.44328(8) 0.0425(5) Uani 1 1 d . . .
H9 H 0.3897 -0.0441 0.4540 0.051 Uiso 1 1 calc R . .
C10 C 0.57491(15) 0.35529(16) 0.37492(6) 0.0264(4) Uani 1 1 d . . .
C11 C 0.64945(15) 0.43192(16) 0.39801(6) 0.0250(4) Uani 1 1 d . . .
C12 C 0.64133(15) 0.55266(16) 0.38846(6) 0.0267(4) Uani 1 1 d . . .
C13 C 0.71482(16) 0.63670(17) 0.41238(7) 0.0324(4) Uani 1 1 d . . .
H13 H 0.7050 0.7173 0.4050 0.039 Uiso 1 1 calc R . .
C14 C 0.56276(16) 0.59316(17) 0.35521(7) 0.0309(4) Uani 1 1 d . . .
H14 H 0.5588 0.6749 0.3490 0.037 Uiso 1 1 calc R . .
C15 C 0.49029(16) 0.51801(17) 0.33097(6) 0.0314(4) Uani 1 1 d . B .
C16 C 0.49779(16) 0.39919(17) 0.34208(6) 0.0304(4) Uani 1 1 d . . .
H16 H 0.4481 0.3459 0.3265 0.036 Uiso 1 1 calc R . .
C17 C 0.40960(19) 0.5630(2) 0.29227(7) 0.0421(5) Uani 1 1 d D . .
C21 C 1.24152(17) -0.02050(19) 0.34797(7) 0.0387(5) Uani 1 1 d . . .
H21 H 1.2697 -0.0979 0.3451 0.046 Uiso 1 1 calc R . .
C22 C 1.28809(18) 0.0789(2) 0.32918(8) 0.0434(5) Uani 1 1 d . . .
H22 H 1.3524 0.0816 0.3115 0.052 Uiso 1 1 calc R . .
C23 C 1.22294(17) 0.17319(18) 0.34114(7) 0.0356(5) Uani 1 1 d . . .
H23 H 1.2339 0.2528 0.3330 0.043 Uiso 1 1 calc R . .
C24 C 1.13776(15) 0.12959(15) 0.36749(6) 0.0271(4) Uani 1 1 d . . .
C25 C 1.05895(14) 0.18787(15) 0.39309(6) 0.0246(4) Uani 1 1 d . . .
C26 C 0.99169(15) 0.12618(15) 0.42195(6) 0.0248(4) Uani 1 1 d . . .
C27 C 0.90536(15) 0.16314(16) 0.44977(6) 0.0287(4) Uani 1 1 d . . .
H27 H 0.8826 0.2418 0.4546 0.034 Uiso 1 1 calc R . .
C28 C 0.86053(17) 0.06489(18) 0.46850(7) 0.0349(5) Uani 1 1 d . . .
H28 H 0.8011 0.0625 0.4888 0.042 Uiso 1 1 calc R . .
C29 C 0.91901(17) -0.03126(17) 0.45208(7) 0.0342(5) Uani 1 1 d . . .
H29 H 0.9045 -0.1107 0.4595 0.041 Uiso 1 1 calc R . .
C30 C 1.04665(15) 0.31740(15) 0.38858(6) 0.0255(4) Uani 1 1 d . . .
C31 C 1.07304(15) 0.39141(15) 0.42545(6) 0.0249(4) Uani 1 1 d . . .
C32 C 1.05373(15) 0.51254(15) 0.42014(6) 0.0258(4) Uani 1 1 d . . .
C33 C 1.07507(15) 0.59255(16) 0.45835(7) 0.0285(4) Uani 1 1 d . . .
H33 H 1.0565 0.6729 0.4539 0.034 Uiso 1 1 calc R . .
C34 C 1.01205(16) 0.55666(16) 0.37828(7) 0.0302(4) Uani 1 1 d . . .
H34 H 0.9989 0.6386 0.3754 0.036 Uiso 1 1 calc R . .
C35 C 0.98908(17) 0.48524(16) 0.34070(6) 0.0317(4) Uani 1 1 d . A .
C36 C 1.00759(16) 0.36527(16) 0.34713(6) 0.0294(4) Uani 1 1 d . . .
H36 H 0.9928 0.3140 0.3220 0.035 Uiso 1 1 calc R . .
C37 C 0.9415(2) 0.53446(18) 0.29496(7) 0.0408(5) Uani 1 1 d D . .
C41 C 0.48234(17) 0.56083(17) 0.49263(7) 0.0353(5) Uani 1 1 d . . .
H41A H 0.5484 0.6026 0.4816 0.042 Uiso 1 1 calc R . .
H41B H 0.4570 0.6039 0.5196 0.042 Uiso 1 1 calc R . .
C42 C 0.38934(18) 0.56401(19) 0.45529(8) 0.0408(5) Uani 1 1 d . . .
H42A H 0.4156 0.5244 0.4277 0.049 Uiso 1 1 calc R . .
H42B H 0.3240 0.5198 0.4656 0.049 Uiso 1 1 calc R . .
C43 C 0.3530(2) 0.6876(2) 0.44283(10) 0.0608(7) Uani 1 1 d . . .
H43A H 0.2933 0.6849 0.4187 0.091 Uiso 1 1 calc R . .
H43B H 0.4170 0.7314 0.4320 0.091 Uiso 1 1 calc R . .
H43C H 0.3252 0.7267 0.4698 0.091 Uiso 1 1 calc R . .
N1 N 0.66660(13) 0.03804(14) 0.37420(5) 0.0317(4) Uani 1 1 d . . .
N2 N 0.49530(14) 0.05502(14) 0.41762(6) 0.0331(4) Uani 1 1 d . . .
N3 N 1.15082(13) 0.00871(13) 0.37081(5) 0.0297(4) Uani 1 1 d . . .
N4 N 0.99811(13) 0.00377(12) 0.42448(5) 0.0271(3) Uani 1 1 d . . .
O1 O 0.72497(11) 0.38707(11) 0.42903(5) 0.0314(3) Uani 1 1 d . . .
O2 O 0.78810(12) 0.61122(12) 0.44118(5) 0.0382(3) Uani 1 1 d . . .
O3 O 1.11700(11) 0.34382(11) 0.46450(5) 0.0301(3) Uani 1 1 d . . .
O4 O 1.11547(11) 0.56278(11) 0.49578(4) 0.0310(3) Uani 1 1 d . . .
F1 F 0.62887(12) -0.09976(11) 0.43354(5) 0.0563(4) Uani 1 1 d . . .
F2 F 0.52254(11) -0.10858(11) 0.36746(5) 0.0538(4) Uani 1 1 d . . .
F3 F 1.13595(12) -0.15006(11) 0.42352(5) 0.0566(4) Uani 1 1 d . . .
F4 F 1.00606(11) -0.13864(11) 0.36481(5) 0.0529(4) Uani 1 1 d . . .
B1 B 0.5782(2) -0.0345(2) 0.39846(8) 0.0367(5) Uani 1 1 d . . .
B2 B 1.0733(2) -0.07451(19) 0.39589(8) 0.0342(5) Uani 1 1 d . . .
C39A C 0.8141(6) 0.4584(6) 0.2819(2) 0.0344(19) Uani 0.277(4) 1 d PD A 1
H39A H 0.7648 0.4663 0.3074 0.052 Uiso 0.277(4) 1 calc PR A 1
H39B H 0.8301 0.3752 0.2769 0.052 Uiso 0.277(4) 1 calc PR A 1
H39C H 0.7773 0.4917 0.2542 0.052 Uiso 0.277(4) 1 calc PR A 1
C40A C 0.8823(8) 0.6593(7) 0.2983(3) 0.053(3) Uani 0.277(4) 1 d PD A 1
H40A H 0.8380 0.6616 0.3255 0.079 Uiso 0.277(4) 1 calc PR A 1
H40B H 0.8330 0.6721 0.2710 0.079 Uiso 0.277(4) 1 calc PR A 1
H40C H 0.9395 0.7209 0.3004 0.079 Uiso 0.277(4) 1 calc PR A 1
C38A C 1.0029(8) 0.5183(10) 0.2565(3) 0.054(3) Uani 0.277(4) 1 d PD A 1
H38A H 0.9626 0.5534 0.2299 0.081 Uiso 0.277(4) 1 calc PR A 1
H38B H 1.0130 0.4342 0.2512 0.081 Uiso 0.277(4) 1 calc PR A 1
H38C H 1.0763 0.5559 0.2612 0.081 Uiso 0.277(4) 1 calc PR A 1
C38B C 1.0199(3) 0.6421(3) 0.28166(10) 0.0435(8) Uani 0.723(4) 1 d PD A 2
H38D H 1.0963 0.6138 0.2779 0.065 Uiso 0.723(4) 1 calc PR A 2
H38E H 1.0207 0.7012 0.3060 0.065 Uiso 0.723(4) 1 calc PR A 2
H38F H 0.9906 0.6772 0.2530 0.065 Uiso 0.723(4) 1 calc PR A 2
C39B C 0.9519(3) 0.4475(3) 0.25621(10) 0.0431(9) Uani 0.723(4) 1 d PD A 2
H39D H 1.0303 0.4230 0.2548 0.065 Uiso 0.723(4) 1 calc PR A 2
H39E H 0.9272 0.4846 0.2273 0.065 Uiso 0.723(4) 1 calc PR A 2
H39F H 0.9051 0.3788 0.2615 0.065 Uiso 0.723(4) 1 calc PR A 2
C40B C 0.8286(3) 0.5767(4) 0.30033(11) 0.0544(11) Uani 0.723(4) 1 d PD A 2
H40D H 0.8287 0.6324 0.3258 0.082 Uiso 0.723(4) 1 calc PR A 2
H40E H 0.7796 0.5104 0.3066 0.082 Uiso 0.723(4) 1 calc PR A 2
H40F H 0.8012 0.6159 0.2722 0.082 Uiso 0.723(4) 1 calc PR A 2
C18B C 0.3181(3) 0.4719(3) 0.27866(12) 0.0572(11) Uani 0.769(5) 1 d PD B 1
H18A H 0.2717 0.4574 0.3047 0.086 Uiso 0.769(5) 1 calc PR B 1
H18B H 0.3535 0.3985 0.2697 0.086 Uiso 0.769(5) 1 calc PR B 1
H18C H 0.2710 0.5021 0.2530 0.086 Uiso 0.769(5) 1 calc PR B 1
C19B C 0.3489(3) 0.6720(3) 0.30674(14) 0.0707(14) Uani 0.769(5) 1 d PD B 1
H19A H 0.3066 0.6545 0.3337 0.106 Uiso 0.769(5) 1 calc PR B 1
H19B H 0.2973 0.6982 0.2818 0.106 Uiso 0.769(5) 1 calc PR B 1
H19C H 0.4035 0.7341 0.3142 0.106 Uiso 0.769(5) 1 calc PR B 1
C20B C 0.4768(3) 0.5818(5) 0.25073(13) 0.0837(17) Uani 0.769(5) 1 d PDU B 1
H20A H 0.5138 0.5084 0.2429 0.126 Uiso 0.769(5) 1 calc PR B 1
H20B H 0.5334 0.6425 0.2573 0.126 Uiso 0.769(5) 1 calc PR B 1
H20C H 0.4268 0.6068 0.2250 0.126 Uiso 0.769(5) 1 calc PR B 1
C19A C 0.4577(11) 0.6871(9) 0.2734(4) 0.063(4) Uani 0.231(5) 1 d PDU B 2
H19D H 0.4070 0.7166 0.2487 0.094 Uiso 0.231(5) 1 calc PR B 2
H19E H 0.5322 0.6746 0.2618 0.094 Uiso 0.231(5) 1 calc PR B 2
H19F H 0.4626 0.7444 0.2983 0.094 Uiso 0.231(5) 1 calc PR B 2
C20A C 0.4208(14) 0.4789(14) 0.2499(5) 0.095(5) Uani 0.231(5) 1 d PDU B 2
H20D H 0.3703 0.5054 0.2246 0.142 Uiso 0.231(5) 1 calc PR B 2
H20E H 0.4010 0.3987 0.2584 0.142 Uiso 0.231(5) 1 calc PR B 2
H20F H 0.4982 0.4804 0.2403 0.142 Uiso 0.231(5) 1 calc PR B 2
C18A C 0.2941(12) 0.5725(18) 0.3124(7) 0.131(8) Uani 0.231(5) 1 d PDU B 2
H18D H 0.2395 0.6009 0.2888 0.197 Uiso 0.231(5) 1 calc PR B 2
H18E H 0.2979 0.6276 0.3381 0.197 Uiso 0.231(5) 1 calc PR B 2
H18F H 0.2710 0.4952 0.3231 0.197 Uiso 0.231(5) 1 calc PR B 2
H3W H 1.128(2) 0.402(2) 0.4856(9) 0.055(7) Uiso 1 1 d . . .
H1W H 0.765(2) 0.452(2) 0.4423(9) 0.064(8) Uiso 1 1 d . . .
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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
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
N1 C1 C2 110.51(18) .
N1 C1 H1 124.7 .
C2 C1 H1 124.7 .
C3 C2 C1 106.97(19) .
C3 C2 H2 126.5 .
C1 C2 H2 126.5 .
C2 C3 C4 107.29(19) .
C2 C3 H3 126.4 .
C4 C3 H3 126.4 .
N1 C4 C5 120.69(17) .
N1 C4 C3 108.20(17) .
C5 C4 C3 131.11(18) .
C6 C5 C4 120.82(17) .
C6 C5 C10 120.00(16) .
C4 C5 C10 119.17(17) .
C5 C6 N2 120.47(17) .
C5 C6 C7 131.80(18) .
N2 C6 C7 107.68(17) .
C8 C7 C6 107.69(18) .
C8 C7 H7 126.2 .
C6 C7 H7 126.2 .
C7 C8 C9 106.79(19) .
C7 C8 H8 126.6 .
C9 C8 H8 126.6 .
N2 C9 C8 110.56(19) .
N2 C9 H9 124.7 .
C8 C9 H9 124.7 .
C16 C10 C11 119.57(17) .
C16 C10 C5 119.31(16) .
C11 C10 C5 121.11(16) .
O1 C11 C10 118.53(16) .
O1 C11 C12 122.81(16) .
C10 C11 C12 118.65(16) .
C14 C12 C11 119.94(17) .
C14 C12 C13 119.09(17) .
C11 C12 C13 120.96(17) .
O2 C13 C12 124.81(18) .
O2 C13 H13 117.6 .
C12 C13 H13 117.6 .
C15 C14 C12 122.20(17) .
C15 C14 H14 118.9 .
C12 C14 H14 118.9 .
C14 C15 C16 116.68(17) .
C14 C15 C17 121.54(18) .
C16 C15 C17 121.73(18) .
C10 C16 C15 122.90(18) .
C10 C16 H16 118.6 .
C15 C16 H16 118.6 .
C20B C17 C19B 113.1(3) .
C20B C17 C18A 145.9(7) .
C19B C17 C18A 51.6(8) .
C20B C17 C15 107.7(2) .
C19B C17 C15 111.0(2) .
C18A C17 C15 106.5(7) .
C20B C17 C18B 106.6(3) .
C19B C17 C18B 106.4(2) .
C18A C17 C18B 60.5(8) .
C15 C17 C18B 112.04(19) .
C20B C17 C20A 51.8(6) .
C19B C17 C20A 141.4(7) .
C18A C17 C20A 117.4(10) .
C15 C17 C20A 107.6(6) .
C18B C17 C20A 58.5(6) .
C20B C17 C19A 52.6(5) .
C19B C17 C19A 64.2(5) .
C18A C17 C19A 114.1(9) .
C15 C17 C19A 108.7(4) .
C18B C17 C19A 138.6(4) .
C20A C17 C19A 102.3(8) .
N3 C21 C22 110.19(18) .
N3 C21 H21 124.9 .
C22 C21 H21 124.9 .
C23 C22 C21 106.94(19) .
C23 C22 H22 126.5 .
C21 C22 H22 126.5 .
C22 C23 C24 107.36(19) .
C22 C23 H23 126.3 .
C24 C23 H23 126.3 .
N3 C24 C23 107.96(16) .
N3 C24 C25 120.59(17) .
C23 C24 C25 130.89(18) .
C26 C25 C24 120.81(16) .
C26 C25 C30 119.93(16) .
C24 C25 C30 119.25(16) .
C25 C26 N4 120.39(16) .
C25 C26 C27 131.61(17) .
N4 C26 C27 107.86(16) .
C28 C27 C26 107.46(17) .
C28 C27 H27 126.3 .
C26 C27 H27 126.3 .
C27 C28 C29 106.90(18) .
C27 C28 H28 126.6 .
C29 C28 H28 126.6 .
N4 C29 C28 110.83(17) .
N4 C29 H29 124.6 .
C28 C29 H29 124.6 .
C36 C30 C31 119.49(16) .
C36 C30 C25 119.59(16) .
C31 C30 C25 120.92(16) .
O3 C31 C30 118.51(16) .
O3 C31 C32 122.90(16) .
C30 C31 C32 118.59(16) .
C34 C32 C31 120.03(16) .
C34 C32 C33 119.43(16) .
C31 C32 C33 120.53(16) .
O4 C33 C32 124.14(17) .
O4 C33 H33 117.9 .
C32 C33 H33 117.9 .
C35 C34 C32 122.33(17) .
C35 C34 H34 118.8 .
C32 C34 H34 118.8 .
C34 C35 C36 116.39(17) .
C34 C35 C37 121.92(17) .
C36 C35 C37 121.64(17) .
C30 C36 C35 123.09(17) .
C30 C36 H36 118.5 .
C35 C36 H36 118.5 .
C38A C37 C40B 131.7(4) .
C38A C37 C39B 40.4(4) .
C40B C37 C39B 114.3(3) .
C38A C37 C35 118.3(4) .
C40B C37 C35 109.4(2) .
C39B C37 C35 111.98(18) .
C38A C37 C40A 115.0(6) .
C40B C37 C40A 43.8(4) .
C39B C37 C40A 133.0(3) .
C35 C37 C40A 114.8(3) .
C38A C37 C38B 64.2(5) .
C40B C37 C38B 109.3(2) .
C39B C37 C38B 104.3(2) .
C35 C37 C38B 107.29(19) .
C40A C37 C38B 66.3(4) .
C38A C37 C39A 104.1(5) .
C40B C37 C39A 52.6(3) .
C39B C37 C39A 67.8(3) .
C35 C37 C39A 106.5(3) .
C40A C37 C39A 94.0(4) .
C38B C37 C39A 145.7(3) .
C41 C41 C42 114.4(2) 3_666
C41 C41 H41A 108.7 3_666
C42 C41 H41A 108.7 .
C41 C41 H41B 108.7 3_666
C42 C41 H41B 108.7 .
H41A C41 H41B 107.6 .
C43 C42 C41 112.7(2) .
C43 C42 H42A 109.1 .
C41 C42 H42A 109.1 .
C43 C42 H42B 109.1 .
C41 C42 H42B 109.1 .
H42A C42 H42B 107.8 .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C1 N1 C4 107.03(17) .
C1 N1 B1 127.25(17) .
C4 N1 B1 125.67(16) .
C9 N2 C6 107.27(17) .
C9 N2 B1 126.98(17) .
C6 N2 B1 125.67(17) .
C21 N3 C24 107.54(17) .
C21 N3 B2 127.25(17) .
C24 N3 B2 125.20(16) .
C29 N4 C26 106.95(15) .
C29 N4 B2 127.26(16) .
C26 N4 B2 125.42(16) .
C11 O1 H1W 106.5(16) .
C31 O3 H3W 108.9(16) .
F1 B1 F2 109.67(18) .
F1 B1 N1 110.29(18) .
F2 B1 N1 109.96(18) .
F1 B1 N2 110.41(18) .
F2 B1 N2 110.19(18) .
N1 B1 N2 106.28(16) .
F3 B2 F4 109.58(17) .
F3 B2 N3 110.12(18) .
F4 B2 N3 110.66(18) .
F3 B2 N4 110.87(18) .
F4 B2 N4 109.06(17) .
N3 B2 N4 106.52(15) .
C37 C39A H39A 109.5 .
C37 C39A H39B 109.5 .
H39A C39A H39B 109.5 .
C37 C39A H39C 109.5 .
H39A C39A H39C 109.5 .
H39B C39A H39C 109.5 .
C37 C40A H40A 109.5 .
C37 C40A H40B 109.5 .
H40A C40A H40B 109.5 .
C37 C40A H40C 109.5 .
H40A C40A H40C 109.5 .
H40B C40A H40C 109.5 .
C37 C38A H38A 109.5 .
C37 C38A H38B 109.5 .
H38A C38A H38B 109.5 .
C37 C38A H38C 109.5 .
H38A C38A H38C 109.5 .
H38B C38A H38C 109.5 .
C37 C38B H38D 109.5 .
C37 C38B H38E 109.5 .
H38D C38B H38E 109.5 .
C37 C38B H38F 109.5 .
H38D C38B H38F 109.5 .
H38E C38B H38F 109.5 .
C37 C39B H39D 109.5 .
C37 C39B H39E 109.5 .
H39D C39B H39E 109.5 .
C37 C39B H39F 109.5 .
H39D C39B H39F 109.5 .
H39E C39B H39F 109.5 .
C37 C40B H40D 109.5 .
C37 C40B H40E 109.5 .
H40D C40B H40E 109.5 .
C37 C40B H40F 109.5 .
H40D C40B H40F 109.5 .
H40E C40B H40F 109.5 .
C17 C18B H18A 109.5 .
C17 C18B H18B 109.5 .
H18A C18B H18B 109.5 .
C17 C18B H18C 109.5 .
H18A C18B H18C 109.5 .
H18B C18B H18C 109.5 .
C17 C19B H19A 109.5 .
C17 C19B H19B 109.5 .
H19A C19B H19B 109.5 .
C17 C19B H19C 109.5 .
H19A C19B H19C 109.5 .
H19B C19B H19C 109.5 .
C17 C20B H20A 109.5 .
C17 C20B H20B 109.5 .
H20A C20B H20B 109.5 .
C17 C20B H20C 109.5 .
H20A C20B H20C 109.5 .
H20B C20B H20C 109.5 .
C17 C19A H19D 109.5 .
C17 C19A H19E 109.5 .
H19D C19A H19E 109.5 .
C17 C19A H19F 109.5 .
H19D C19A H19F 109.5 .
H19E C19A H19F 109.5 .
C17 C20A H20D 109.5 .
C17 C20A H20E 109.5 .
H20D C20A H20E 109.5 .
C17 C20A H20F 109.5 .
H20D C20A H20F 109.5 .
H20E C20A H20F 109.5 .
C17 C18A H18D 109.5 .
C17 C18A H18E 109.5 .
H18D C18A H18E 109.5 .
C17 C18A H18F 109.5 .
H18D C18A H18F 109.5 .
H18E C18A H18F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(3) .
C1 C2 1.387(3) .
C1 H1 0.9500 .
C2 C3 1.379(3) .
C2 H2 0.9500 .
C3 C4 1.402(3) .
C3 H3 0.9500 .
C4 N1 1.391(2) .
C4 C5 1.399(3) .
C5 C6 1.390(3) .
C5 C10 1.492(3) .
C6 N2 1.396(2) .
C6 C7 1.416(3) .
C7 C8 1.366(3) .
C7 H7 0.9500 .
C8 C9 1.405(3) .
C8 H8 0.9500 .
C9 N2 1.339(3) .
C9 H9 0.9500 .
C10 C16 1.392(3) .
C10 C11 1.398(3) .
C11 O1 1.349(2) .
C11 C12 1.407(3) .
C12 C14 1.397(3) .
C12 C13 1.456(3) .
C13 O2 1.220(2) .
C13 H13 0.9500 .
C14 C15 1.388(3) .
C14 H14 0.9500 .
C15 C16 1.395(3) .
C15 C17 1.539(3) .
C16 H16 0.9500 .
C17 C20B 1.508(4) .
C17 C19B 1.511(4) .
C17 C18A 1.533(15) .
C17 C18B 1.546(4) .
C17 C20A 1.580(13) .
C17 C19A 1.635(10) .
C21 N3 1.345(3) .
C21 C22 1.389(3) .
C21 H21 0.9500 .
C22 C23 1.384(3) .
C22 H22 0.9500 .
C23 C24 1.401(3) .
C23 H23 0.9500 .
C24 N3 1.390(2) .
C24 C25 1.402(3) .
C25 C26 1.388(3) .
C25 C30 1.489(2) .
C26 N4 1.400(2) .
C26 C27 1.412(3) .
C27 C28 1.369(3) .
C27 H27 0.9500 .
C28 C29 1.399(3) .
C28 H28 0.9500 .
C29 N4 1.337(3) .
C29 H29 0.9500 .
C30 C36 1.391(3) .
C30 C31 1.395(2) .
C31 O3 1.349(2) .
C31 C32 1.408(2) .
C32 C34 1.395(3) .
C32 C33 1.457(3) .
C33 O4 1.224(2) .
C33 H33 0.9500 .
C34 C35 1.386(3) .
C34 H34 0.9500 .
C35 C36 1.397(3) .
C35 C37 1.536(3) .
C36 H36 0.9500 .
C37 C38A 1.388(9) .
C37 C40B 1.449(4) .
C37 C39B 1.517(4) .
C37 C40A 1.595(8) .
C37 C38B 1.604(4) .
C37 C39A 1.777(7) .
C41 C41 1.507(4) 3_666
C41 C42 1.520(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.514(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 B1 1.544(3) .
N2 B1 1.548(3) .
N3 B2 1.539(3) .
N4 B2 1.544(3) .
O1 H1W 0.95(3) .
O3 H3W 0.91(3) .
F1 B1 1.384(3) .
F2 B1 1.386(3) .
F3 B2 1.377(3) .
F4 B2 1.391(3) .
C39A H39A 0.9800 .
C39A H39B 0.9800 .
C39A H39C 0.9800 .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C18B H18A 0.9800 .
C18B H18B 0.9800 .
C18B H18C 0.9800 .
C19B H19A 0.9800 .
C19B H19B 0.9800 .
C19B H19C 0.9800 .
C20B H20A 0.9800 .
C20B H20B 0.9800 .
C20B H20C 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
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_1
N1 C1 C2 C3 0.0(2) .
C1 C2 C3 C4 0.2(2) .
C2 C3 C4 N1 -0.3(2) .
C2 C3 C4 C5 179.53(19) .
N1 C4 C5 C6 0.6(3) .
C3 C4 C5 C6 -179.24(18) .
N1 C4 C5 C10 -177.99(16) .
C3 C4 C5 C10 2.2(3) .
C4 C5 C6 N2 0.6(3) .
C10 C5 C6 N2 179.16(16) .
C4 C5 C6 C7 177.84(19) .
C10 C5 C6 C7 -3.6(3) .
C5 C6 C7 C8 -177.2(2) .
N2 C6 C7 C8 0.3(2) .
C6 C7 C8 C9 -0.3(2) .
C7 C8 C9 N2 0.3(3) .
C6 C5 C10 C16 -74.6(2) .
C4 C5 C10 C16 104.0(2) .
C6 C5 C10 C11 106.3(2) .
C4 C5 C10 C11 -75.1(2) .
C16 C10 C11 O1 -178.67(17) .
C5 C10 C11 O1 0.4(3) .
C16 C10 C11 C12 2.4(3) .
C5 C10 C11 C12 -178.55(17) .
O1 C11 C12 C14 178.65(17) .
C10 C11 C12 C14 -2.4(3) .
O1 C11 C12 C13 -0.6(3) .
C10 C11 C12 C13 178.35(17) .
C14 C12 C13 O2 -178.17(19) .
C11 C12 C13 O2 1.0(3) .
C11 C12 C14 C15 0.6(3) .
C13 C12 C14 C15 179.79(18) .
C12 C14 C15 C16 1.3(3) .
C12 C14 C15 C17 -175.90(18) .
C11 C10 C16 C15 -0.4(3) .
C5 C10 C16 C15 -179.53(18) .
C14 C15 C16 C10 -1.4(3) .
C17 C15 C16 C10 175.82(18) .
C14 C15 C17 C20B 77.4(3) .
C16 C15 C17 C20B -99.7(3) .
C14 C15 C17 C19B -46.9(3) .
C16 C15 C17 C19B 136.0(3) .
C14 C15 C17 C18A -101.4(9) .
C16 C15 C17 C18A 81.5(9) .
C14 C15 C17 C18B -165.7(2) .
C16 C15 C17 C18B 17.2(3) .
C14 C15 C17 C20A 131.9(7) .
C16 C15 C17 C20A -45.2(7) .
C14 C15 C17 C19A 21.8(6) .
C16 C15 C17 C19A -155.3(6) .
N3 C21 C22 C23 0.1(2) .
C21 C22 C23 C24 0.5(2) .
C22 C23 C24 N3 -0.9(2) .
C22 C23 C24 C25 170.38(19) .
N3 C24 C25 C26 -0.5(3) .
C23 C24 C25 C26 -170.86(19) .
N3 C24 C25 C30 -179.70(16) .
C23 C24 C25 C30 10.0(3) .
C24 C25 C26 N4 -2.8(3) .
C30 C25 C26 N4 176.37(15) .
C24 C25 C26 C27 -177.84(18) .
C30 C25 C26 C27 1.3(3) .
C25 C26 C27 C28 175.29(19) .
N4 C26 C27 C28 -0.2(2) .
C26 C27 C28 C29 -0.1(2) .
C27 C28 C29 N4 0.5(2) .
C26 C25 C30 C36 -114.0(2) .
C24 C25 C30 C36 65.2(2) .
C26 C25 C30 C31 65.6(2) .
C24 C25 C30 C31 -115.2(2) .
C36 C30 C31 O3 -176.14(16) .
C25 C30 C31 O3 4.3(3) .
C36 C30 C31 C32 3.2(3) .
C25 C30 C31 C32 -176.35(16) .
O3 C31 C32 C34 177.53(17) .
C30 C31 C32 C34 -1.8(3) .
O3 C31 C32 C33 -3.6(3) .
C30 C31 C32 C33 177.11(17) .
C34 C32 C33 O4 -177.13(18) .
C31 C32 C33 O4 4.0(3) .
C31 C32 C34 C35 -0.5(3) .
C33 C32 C34 C35 -179.45(18) .
C32 C34 C35 C36 1.4(3) .
C32 C34 C35 C37 179.07(19) .
C31 C30 C36 C35 -2.5(3) .
C25 C30 C36 C35 177.11(18) .
C34 C35 C36 C30 0.1(3) .
C37 C35 C36 C30 -177.57(19) .
C34 C35 C37 C38A 120.7(5) .
C36 C35 C37 C38A -61.7(6) .
C34 C35 C37 C40B -67.3(3) .
C36 C35 C37 C40B 110.3(3) .
C34 C35 C37 C39B 165.0(2) .
C36 C35 C37 C39B -17.4(3) .
C34 C35 C37 C40A -20.2(5) .
C36 C35 C37 C40A 157.4(4) .
C34 C35 C37 C38B 51.2(3) .
C36 C35 C37 C38B -131.2(2) .
C34 C35 C37 C39A -122.7(3) .
C36 C35 C37 C39A 54.8(3) .
C41 C41 C42 C43 177.6(2) 3_666
C2 C1 N1 C4 -0.2(2) .
C2 C1 N1 B1 177.37(18) .
C5 C4 N1 C1 -179.56(17) .
C3 C4 N1 C1 0.3(2) .
C5 C4 N1 B1 2.8(3) .
C3 C4 N1 B1 -177.29(17) .
C8 C9 N2 C6 -0.1(2) .
C8 C9 N2 B1 -177.02(19) .
C5 C6 N2 C9 177.72(18) .
C7 C6 N2 C9 -0.1(2) .
C5 C6 N2 B1 -5.3(3) .
C7 C6 N2 B1 176.86(18) .
C22 C21 N3 C24 -0.6(2) .
C22 C21 N3 B2 178.76(18) .
C23 C24 N3 C21 0.9(2) .
C25 C24 N3 C21 -171.40(17) .
C23 C24 N3 B2 -178.49(17) .
C25 C24 N3 B2 9.2(3) .
C28 C29 N4 C26 -0.6(2) .
C28 C29 N4 B2 -173.81(18) .
C25 C26 N4 C29 -175.58(16) .
C27 C26 N4 C29 0.5(2) .
C25 C26 N4 B2 -2.3(3) .
C27 C26 N4 B2 173.87(17) .
C1 N1 B1 F1 57.0(3) .
C4 N1 B1 F1 -125.87(19) .
C1 N1 B1 F2 -64.0(3) .
C4 N1 B1 F2 113.1(2) .
C1 N1 B1 N2 176.71(17) .
C4 N1 B1 N2 -6.2(3) .
C9 N2 B1 F1 -56.6(3) .
C6 N2 B1 F1 127.0(2) .
C9 N2 B1 F2 64.7(3) .
C6 N2 B1 F2 -111.7(2) .
C9 N2 B1 N1 -176.20(19) .
C6 N2 B1 N1 7.4(3) .
C21 N3 B2 F3 48.2(3) .
C24 N3 B2 F3 -132.53(18) .
C21 N3 B2 F4 -73.1(2) .
C24 N3 B2 F4 106.2(2) .
C21 N3 B2 N4 168.47(18) .
C24 N3 B2 N4 -12.2(2) .
C29 N4 B2 F3 -59.4(3) .
C26 N4 B2 F3 128.61(19) .
C29 N4 B2 F4 61.3(2) .
C26 N4 B2 F4 -110.7(2) .
C29 N4 B2 N3 -179.22(17) .
C26 N4 B2 N3 8.8(2) .
