#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:30:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/55/7235507.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_7235507
loop_
_publ_author_name
'Gotor, Raúl'
'Gaviña, Pablo'
'Ochando, Luis E.'
'Chulvi, Katherine'
'Lorente, Alejandro'
'Martínez-Máñez, Ramón'
'Costero, Ana M.'
_publ_section_title
;
 BODIPY dyes functionalized with 2-(2-dimethylaminophenyl)ethanol moieties
 as selective OFF--ON fluorescent chemodosimeters for the nerve agent
 mimics DCNP and DFP
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              15975
_journal_paper_doi               10.1039/C4RA00710G
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C58 H47 B2 F4 N6 O2'
_chemical_formula_weight         957.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7361(3)
_cell_length_b                   16.6946(4)
_cell_length_c                   20.2283(7)
_cell_measurement_temperature    120(2)
_cell_volume                     5174.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9857
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0014(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     884
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          3.092
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3103
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                6154
_reflns_number_total             9092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00710g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7235507
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
C19' C 0.1891(3) -0.6674(3) 0.1942(3) 0.0781(17) Uani 1 1 d U . .
H191 H 0.2009 -0.7250 0.1939 0.117 Uiso 1 1 calc R . .
H192 H 0.1814 -0.6460 0.1481 0.117 Uiso 1 1 calc R . .
H193 H 0.1358 -0.6582 0.2104 0.117 Uiso 1 1 calc R . .
C19 C 0.3431(3) -0.6567(3) 0.2302(4) 0.0847(18) Uani 1 1 d U . .
H194 H 0.3887 -0.6274 0.2621 0.127 Uiso 1 1 calc R . .
H195 H 0.3493 -0.6473 0.1837 0.127 Uiso 1 1 calc R . .
H196 H 0.3486 -0.7141 0.2403 0.127 Uiso 1 1 calc R . .
C18 C 0.2525(2) -0.5440(2) 0.2439(3) 0.0533(11) Uani 1 1 d U . .
C17' C 0.2191(2) -0.4931(3) 0.1904(2) 0.0567(11) Uani 1 1 d U . .
H17' H 0.1993 -0.5153 0.1463 0.043(10) Uiso 1 1 calc R . .
C17 C 0.2816(2) -0.5113(2) 0.3080(2) 0.0501(10) Uani 1 1 d U . .
C16 C 0.2761(2) -0.4295(2) 0.3166(2) 0.0429(9) Uani 1 1 d U . .
C15 C 0.2425(2) -0.3771(2) 0.26322(19) 0.0370(8) Uani 1 1 d U . .
C16' C 0.2132(2) -0.4106(2) 0.1985(2) 0.0497(10) Uani 1 1 d U . .
C14 C 0.2371(2) -0.2894(2) 0.2754(2) 0.0370(8) Uani 1 1 d U . .
C13' C 0.2425(3) -0.2332(2) 0.2250(2) 0.0460(9) Uani 1 1 d U . .
C13 C 0.2272(2) -0.2614(2) 0.3376(2) 0.0404(9) Uani 1 1 d U . .
C12 C 0.2226(2) -0.1804(2) 0.3501(2) 0.0411(9) Uani 1 1 d U . .
H12 H 0.2167 -0.1626 0.3934 0.068(14) Uiso 1 1 calc R . .
C12' C 0.2368(3) -0.1520(2) 0.2374(2) 0.0507(10) Uani 1 1 d U . .
C11 C 0.2264(2) -0.1245(2) 0.2999(2) 0.0401(9) Uani 1 1 d U . .
C8 C 0.2195(2) -0.0381(2) 0.3153(2) 0.0445(10) Uani 1 1 d U . .
C7' C 0.1387(2) 0.0009(2) 0.2962(2) 0.0418(9) Uani 1 1 d U . .
C7 C 0.0549(2) -0.0276(2) 0.2607(2) 0.0506(11) Uani 1 1 d U . .
C9' C 0.0289(3) -0.1095(3) 0.2324(3) 0.0763(16) Uani 1 1 d U . .
H9'A H 0.0801 -0.1447 0.2414 0.114 Uiso 1 1 calc R . .
H9'B H 0.0054 -0.1057 0.1833 0.114 Uiso 1 1 calc R . .
H9'C H -0.0158 -0.1316 0.2540 0.114 Uiso 1 1 calc R . .
C6 C -0.0008(3) 0.0370(2) 0.2573(3) 0.0527(11) Uani 1 1 d U . .
C5 C 0.0469(2) 0.1024(2) 0.2903(2) 0.0434(9) Uani 1 1 d U . .
C10' C 0.0137(3) 0.1846(2) 0.2985(2) 0.0551(11) Uani 1 1 d U . .
H101 H 0.0615 0.2179 0.3236 0.083 Uiso 1 1 calc R . .
H102 H -0.0326 0.1817 0.3237 0.083 Uiso 1 1 calc R . .
H103 H -0.0097 0.2081 0.2537 0.083 Uiso 1 1 calc R . .
C1' C 0.2936(2) 0.0030(2) 0.3500(2) 0.0472(10) Uani 1 1 d U . .
C1 C 0.3820(2) -0.0209(2) 0.3730(3) 0.0549(11) Uani 1 1 d U . .
C9 C 0.4230(3) -0.1013(3) 0.3655(3) 0.0660(14) Uani 1 1 d U . .
H9A H 0.3775 -0.1394 0.3442 0.099 Uiso 1 1 calc R . .
H9B H 0.4528 -0.1213 0.4103 0.099 Uiso 1 1 calc R . .
H9C H 0.4653 -0.0954 0.3370 0.099 Uiso 1 1 calc R . .
C2 C 0.4266(3) 0.0456(3) 0.4009(3) 0.0721(16) Uani 1 1 d U . .
H2 H 0.4876 0.0481 0.4198 0.17(3) Uiso 1 1 calc R . .
C3 C 0.3676(3) 0.1100(3) 0.3971(3) 0.0763(16) Uani 1 1 d U . .
C10A C 0.3816(11) 0.1925(9) 0.4399(8) 0.077(4) Uani 0.50 1 d PU . .
C10B C 0.3881(9) 0.1958(8) 0.4053(6) 0.058(3) Uani 0.50 1 d PU . .
C20 C 0.3153(3) -0.5632(3) 0.3703(3) 0.0714(14) Uani 1 1 d U . .
H20A H 0.3411 -0.6127 0.3562 0.086 Uiso 1 1 calc R . .
H20B H 0.3620 -0.5340 0.4022 0.086 Uiso 1 1 calc R . .
H20C H 0.0000 0.0000 0.0000 0.086 Uiso 1 2 d SR . .
C21 C 0.2461(3) -0.5855(3) 0.4058(3) 0.0760(15) Uani 1 1 d U . .
H21A H 0.2734 -0.6135 0.4485 0.091 Uiso 1 1 calc R . .
H21B H 0.2188 -0.5358 0.4181 0.091 Uiso 1 1 calc R . .
H21C H 0.0000 0.0000 0.0000 0.091 Uiso 1 2 d SR . .
C591 C 0.5219(7) 0.1645(7) 0.2484(5) 0.047(2) Uani 0.50 1 d PU . .
C592 C 0.5343(8) 0.1845(7) 0.2205(7) 0.065(3) Uani 0.50 1 d PU . .
C593 C 0.5153(7) 0.0472(7) 0.2578(6) 0.059(3) Uani 0.50 1 d PU . .
C594 C 0.5043(7) 0.0204(7) 0.2224(6) 0.062(3) Uani 0.50 1 d PU . .
C48 C 0.3994(2) 0.1150(2) 0.16906(18) 0.0360(8) Uani 1 1 d U . .
C47' C 0.3335(3) 0.0898(3) 0.1983(3) 0.0743(16) Uani 1 1 d U A .
H47' H 0.3475 0.0617 0.2402 0.21(4) Uiso 1 1 calc R . .
C46' C 0.2467(3) 0.1048(3) 0.1679(3) 0.0727(16) Uani 1 1 d U . .
H46' H 0.2026 0.0847 0.1887 0.12(2) Uiso 1 1 calc R A .
C45 C 0.2226(2) 0.1473(2) 0.10900(18) 0.0330(8) Uani 1 1 d U A .
C44 C 0.1302(2) 0.1698(2) 0.07889(19) 0.0351(8) Uani 1 1 d U . .
C39 C 0.1044(3) 0.2009(3) 0.0137(2) 0.0625(13) Uani 1 1 d U A .
H39 H 0.1459 0.2047 -0.0136 0.100(19) Uiso 1 1 calc R . .
C43' C 0.0670(2) 0.1656(3) 0.1163(2) 0.0515(11) Uani 1 1 d U A .
H43' H 0.0822 0.1451 0.1612 0.050(11) Uiso 1 1 calc R . .
C42' C -0.0178(2) 0.1905(3) 0.0900(2) 0.0532(11) Uani 1 1 d U . .
H42' H -0.0597 0.1861 0.1169 0.102(19) Uiso 1 1 calc R A .
C42 C 0.0201(3) 0.2262(3) -0.0124(3) 0.0659(14) Uani 1 1 d U . .
H42 H 0.0047 0.2473 -0.0572 0.20(4) Uiso 1 1 calc R A .
C41 C -0.0423(2) 0.2216(2) 0.02539(19) 0.0385(8) Uani 1 1 d U A .
C38 C -0.1326(2) 0.2499(2) -0.00225(18) 0.0408(9) Uani 1 1 d U . .
C37' C -0.1518(2) 0.3318(3) -0.0018(2) 0.0454(9) Uani 1 1 d U A .
C37 C -0.0992(2) 0.3988(3) 0.0260(2) 0.0532(11) Uani 1 1 d U . .
C39' C -0.0043(3) 0.4021(3) 0.0616(3) 0.0773(17) Uani 1 1 d U A .
H391 H 0.0206 0.3480 0.0642 0.116 Uiso 1 1 calc R . .
H392 H 0.0014 0.4234 0.1075 0.116 Uiso 1 1 calc R . .
H393 H 0.0270 0.4370 0.0362 0.116 Uiso 1 1 calc R . .
C36 C -0.1535(3) 0.4646(3) 0.0139(3) 0.0637(13) Uani 1 1 d U A .
H36 H -0.1363 0.5184 0.0248 0.10(2) Uiso 1 1 calc R . .
C35 C -0.2373(3) 0.4393(3) -0.0168(3) 0.0603(12) Uani 1 1 d U . .
C40' C -0.3190(3) 0.4896(3) -0.0383(3) 0.0749(15) Uani 1 1 d U A .
H40A H -0.3683 0.4549 -0.0586 0.112 Uiso 1 1 calc R . .
H40B H -0.3104 0.5294 -0.0718 0.112 Uiso 1 1 calc R . .
H40C H -0.3311 0.5169 0.0014 0.112 Uiso 1 1 calc R . .
C31 C -0.1945(3) 0.1097(3) -0.0391(2) 0.0601(12) Uani 1 1 d U . .
C43 C -0.1177(3) 0.0533(3) -0.0221(3) 0.0715(15) Uani 1 1 d U A .
H43A H -0.0651 0.0834 -0.0008 0.107 Uiso 1 1 calc R . .
H43B H -0.1092 0.0279 -0.0638 0.107 Uiso 1 1 calc R . .
H43C H -0.1289 0.0121 0.0093 0.107 Uiso 1 1 calc R . .
C32 C -0.2769(4) 0.0865(3) -0.0699(3) 0.090(2) Uani 1 1 d U A .
H32 H -0.2947 0.0335 -0.0834 0.11(2) Uiso 1 1 calc R . .
C33 C -0.3317(3) 0.1551(3) -0.0785(3) 0.0771(16) Uani 1 1 d U . .
C31' C -0.1971(2) 0.1935(3) -0.0283(2) 0.0457(9) Uani 1 1 d U A .
B4 B 0.2026(3) 0.1336(3) 0.3545(3) 0.0484(11) Uani 1 1 d U . .
B34 B -0.3176(3) 0.3046(3) -0.0529(3) 0.0556(12) Uani 1 1 d U . .
F1 F 0.21268(15) 0.20285(13) 0.31958(15) 0.0631(7) Uani 1 1 d U . .
F3 F -0.36067(16) 0.32930(17) -0.11753(14) 0.0696(8) Uani 1 1 d U A .
F2 F 0.18365(16) 0.15401(14) 0.41703(14) 0.0628(7) Uani 1 1 d U . .
F4 F -0.37449(15) 0.3121(2) -0.00917(16) 0.0838(10) Uani 1 1 d U A .
N3 N 0.2584(2) -0.6292(2) 0.2367(3) 0.0795(15) Uani 1 1 d U . .
N6 N 0.48950(18) 0.10329(19) 0.19924(16) 0.0424(8) Uani 1 1 d U A .
N2 N 0.13009(19) 0.08055(17) 0.31376(17) 0.0405(8) Uani 1 1 d U . .
N4 N -0.2842(2) 0.2194(2) -0.05415(18) 0.0520(9) Uani 1 1 d U A .
N1 N 0.2878(2) 0.0837(2) 0.3676(2) 0.0545(10) Uani 1 1 d U . .
N5 N -0.23670(19) 0.3594(2) -0.02639(19) 0.0512(9) Uani 1 1 d U A .
O1 O 0.1804(3) -0.6347(3) 0.3677(2) 0.0920(12) Uani 1 1 d U . .
H H 0.2027 -0.6774 0.3578 2.0(13) Uiso 1 1 calc R . .
C47A C 0.3740(5) 0.1746(5) 0.1123(4) 0.0313(17) Uani 0.536(7) 1 d PU A 1
C46A C 0.2885(5) 0.1903(6) 0.0841(4) 0.0310(17) Uani 0.536(7) 1 d PU A 1
C40A C -0.4380(8) 0.1667(9) -0.0961(6) 0.075(4) Uani 0.536(7) 1 d PU A 1
C60A C 0.4449(4) 0.2190(4) 0.0872(4) 0.0404(18) Uani 0.536(7) 1 d PU A 1
C61A C 0.4862(5) 0.1672(5) 0.0390(4) 0.048(2) Uani 0.536(7) 1 d PU A 1
C47B C 0.3768(6) 0.1330(7) 0.1039(5) 0.034(2) Uani 0.464(7) 1 d PU A 2
C46B C 0.2900(6) 0.1493(7) 0.0754(5) 0.033(2) Uani 0.464(7) 1 d PU A 2
C40B C -0.4206(6) 0.1539(8) -0.1241(6) 0.047(3) Uani 0.464(7) 1 d PU A 2
C60B C 0.4412(5) 0.1318(6) 0.0584(5) 0.048(2) Uani 0.464(7) 1 d PU A 2
C61B C 0.4646(7) 0.0458(7) 0.0432(5) 0.057(2) Uani 0.464(7) 1 d PU . 2
O2A O 0.5293(4) 0.0990(4) 0.0717(3) 0.0580(15) Uani 0.50 1 d PU . .
O2B O 0.5166(7) 0.0398(7) -0.0028(6) 0.052(2) Uani 0.25 1 d PU . .
O2C O 0.4045(9) 0.0088(9) 0.0082(7) 0.068(3) Uani 0.25 1 d PU . .
H16' H 0.185(2) -0.369(2) 0.158(2) 0.040(10) Uiso 1 1 d . . .
H16 H 0.296(3) -0.402(3) 0.361(2) 0.050(11) Uiso 1 1 d . . .
H13 H 0.220(2) -0.300(2) 0.3686(18) 0.030(9) Uiso 1 1 d . . .
H12' H 0.242(2) -0.111(2) 0.200(2) 0.040(10) Uiso 1 1 d . . .
H13' H 0.249(2) -0.244(2) 0.177(2) 0.046(10) Uiso 1 1 d . . .
H6 H -0.059(4) 0.035(4) 0.229(3) 0.100(19) 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
C17' C18 C17 118.5(4) . .
C17' C18 N3 123.5(4) . .
C17 C18 N3 118.1(4) . .
C18 C17' C16' 122.6(4) . .
C16 C17 C18 119.4(4) . .
C16 C17 C20 118.6(4) . .
C18 C17 C20 121.9(4) . .
C17 C16 C15 123.0(4) . .
C16 C15 C16' 117.2(3) . .
C16 C15 C14 120.9(3) . .
C16' C15 C14 121.8(3) . .
C17' C16' C15 119.3(4) . .
C13 C14 C13' 118.3(3) . .
C13 C14 C15 120.3(3) . .
C13' C14 C15 121.5(4) . .
C12' C13' C14 120.3(4) . .
C12 C13 C14 121.2(4) . .
C13 C12 C11 120.8(4) . .
C13' C12' C11 121.0(4) . .
C12' C11 C12 118.4(3) . .
C12' C11 C8 122.8(4) . .
C12 C11 C8 118.8(4) . .
C1' C8 C7' 120.7(3) . .
C1' C8 C11 119.3(3) . .
C7' C8 C11 119.9(3) . .
N2 C7' C8 120.6(3) . .
N2 C7' C7 108.3(3) . .
C8 C7' C7 131.1(3) . .
C6 C7 C7' 105.5(3) . .
C6 C7 C9' 125.2(4) . .
C7' C7 C9' 129.3(4) . .
C7 C6 C5 108.6(4) . .
N2 C5 C6 109.3(3) . .
N2 C5 C10' 123.4(4) . .
C6 C5 C10' 127.3(4) . .
C8 C1' N1 120.3(3) . .
C8 C1' C1 132.1(4) . .
N1 C1' C1 107.6(3) . .
C2 C1 C1' 106.3(4) . .
C2 C1 C9 124.9(4) . .
C1' C1 C9 128.7(4) . .
C1 C2 C3 109.1(4) . .
N1 C3 C2 108.3(4) . .
N1 C3 C10B 122.1(7) . .
C2 C3 C10B 127.8(7) . .
N1 C3 C10A 121.3(7) . .
C2 C3 C10A 127.8(7) . .
C10B C3 C10A 26.9(6) . .
C10B C10A C3 65.4(19) . .
C10A C10B C3 88(2) . .
C21 C20 C17 112.9(4) . .
O1 C21 C20 114.2(5) . .
C592 C591 N6 84.5(15) . .
C592 C591 C593 124.4(18) . .
N6 C591 C593 48.8(5) . .
C591 C592 N6 67.9(14) . .
C594 C593 N6 71.8(12) . .
C594 C593 C591 117.3(14) . .
N6 C593 C591 46.5(4) . .
C593 C594 N6 75.7(12) . .
C47B C48 C47' 116.2(5) . .
C47B C48 N6 118.3(5) . .
C47' C48 N6 123.4(4) . .
C47B C48 C47A 28.6(4) . .
C47' C48 C47A 115.9(4) . .
N6 C48 C47A 118.9(4) . .
C48 C47' C46' 121.3(4) . .
C45 C46' C47' 122.0(4) . .
C46' C45 C46B 110.5(5) . .
C46' C45 C46A 119.0(4) . .
C46B C45 C46A 28.9(4) . .
C46' C45 C44 122.6(3) . .
C46B C45 C44 125.3(5) . .
C46A C45 C44 116.3(4) . .
C43' C44 C39 116.6(3) . .
C43' C44 C45 121.3(3) . .
C39 C44 C45 122.0(3) . .
C42 C39 C44 121.8(4) . .
C44 C43' C42' 121.7(4) . .
C41 C42' C43' 121.0(3) . .
C41 C42 C39 121.1(4) . .
C42 C41 C42' 117.8(3) . .
C42 C41 C38 121.1(3) . .
C42' C41 C38 121.0(3) . .
C31' C38 C37' 121.4(3) . .
C31' C38 C41 118.6(3) . .
C37' C38 C41 119.9(3) . .
N5 C37' C38 120.8(3) . .
N5 C37' C37 107.7(3) . .
C38 C37' C37 131.3(3) . .
C36 C37 C37' 105.9(3) . .
C36 C37 C39' 124.2(4) . .
C37' C37 C39' 129.8(4) . .
C37 C36 C35 108.9(4) . .
N5 C35 C36 109.1(4) . .
N5 C35 C40' 122.7(4) . .
C36 C35 C40' 128.2(4) . .
C32 C31 C31' 107.0(4) . .
C32 C31 C43 123.9(5) . .
C31' C31 C43 129.0(4) . .
C31 C32 C33 108.5(5) . .
N4 C33 C32 109.2(4) . .
N4 C33 C40B 127.3(6) . .
C32 C33 C40B 121.6(7) . .
N4 C33 C40A 116.2(7) . .
C32 C33 C40A 133.1(7) . .
C40B C33 C40A 25.8(4) . .
C38 C31' C31 132.8(4) . .
C38 C31' N4 119.4(4) . .
C31 C31' N4 107.7(3) . .
F1 B4 F2 109.3(3) . .
F1 B4 N2 111.5(4) . .
F2 B4 N2 109.9(4) . .
F1 B4 N1 109.9(4) . .
F2 B4 N1 109.2(4) . .
N2 B4 N1 106.9(3) . .
F3 B34 F4 108.9(3) . .
F3 B34 N4 111.0(4) . .
F4 B34 N4 111.6(4) . .
F3 B34 N5 109.5(4) . .
F4 B34 N5 108.7(4) . .
N4 B34 N5 107.2(3) . .
C19' N3 C18 117.4(4) . .
C19' N3 C19 114.2(4) . .
C18 N3 C19 114.0(4) . .
C48 N6 C591 111.2(5) . .
C48 N6 C594 109.7(5) . .
C591 N6 C594 116.5(7) . .
C48 N6 C593 119.4(5) . .
C591 N6 C593 84.7(7) . .
C594 N6 C593 32.5(5) . .
C48 N6 C592 110.3(5) . .
C591 N6 C592 27.6(5) . .
C594 N6 C592 135.4(7) . .
C593 N6 C592 107.8(7) . .
C5 N2 C7' 108.3(3) . .
C5 N2 B4 125.6(3) . .
C7' N2 B4 126.0(3) . .
C33 N4 C31' 107.6(4) . .
C33 N4 B34 126.3(4) . .
C31' N4 B34 126.0(3) . .
C3 N1 C1' 108.7(3) . .
C3 N1 B4 126.0(4) . .
C1' N1 B4 125.3(3) . .
C35 N5 C37' 108.3(3) . .
C35 N5 B34 126.7(3) . .
C37' N5 B34 124.7(4) . .
C46A C47A C48 120.9(6) . .
C46A C47A C60A 119.8(7) . .
C48 C47A C60A 119.4(6) . .
C47A C46A C45 118.6(7) . .
C47A C60A C61A 112.5(6) . .
O2A C61A C60A 112.4(6) . .
C48 C47B C46B 118.5(8) . .
C48 C47B C60B 122.6(7) . .
C46B C47B C60B 118.8(8) . .
C47B C46B C45 125.8(8) . .
O2A C60B C47B 129.2(7) . .
O2A C60B C61B 54.7(5) . .
C47B C60B C61B 111.0(7) . .
O2C C61B O2A 167.9(11) . .
O2C C61B O2B 94.2(11) . .
O2A C61B O2B 80.3(8) . .
O2C C61B C60B 113.8(9) . .
O2A C61B C60B 60.0(6) . .
O2B C61B C60B 114.3(9) . .
O2C C61B O2B 59.4(8) . 3_655
O2A C61B O2B 123.3(7) . 3_655
O2B C61B O2B 54.6(8) . 3_655
C60B C61B O2B 163.4(8) . 3_655
C61B O2A C61A 95.4(6) . .
C61B O2A C60B 65.4(6) . .
C61A O2A C60B 43.5(5) . .
C61B O2A O2B 49.9(5) . .
C61A O2A O2B 95.9(6) . .
C60B O2A O2B 97.8(6) . .
C61B O2B O2B 74.4(9) . 3_655
C61B O2B O2C 135.6(10) . 3_655
O2B O2B O2C 80.2(10) 3_655 3_655
C61B O2B C61B 125.4(8) . 3_655
O2B O2B C61B 51.1(8) 3_655 3_655
O2C O2B C61B 43.8(7) 3_655 3_655
C61B O2B O2A 49.8(6) . .
O2B O2B O2A 114.7(10) 3_655 .
O2C O2B O2A 115.2(9) 3_655 .
C61B O2B O2A 151.0(8) 3_655 .
C61B O2C O2B 76.8(10) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19' N3 1.382(6) .
C19 N3 1.443(6) .
C18 C17' 1.383(7) .
C18 C17 1.384(6) .
C18 N3 1.434(5) .
C17' C16' 1.393(6) .
C17 C16 1.382(5) .
C17 C20 1.522(7) .
C16 C15 1.397(5) .
C15 C16' 1.401(6) .
C15 C14 1.490(5) .
C14 C13 1.386(6) .
C14 C13' 1.402(6) .
C13' C12' 1.385(6) .
C13 C12 1.380(5) .
C12 C11 1.390(5) .
C12' C11 1.389(6) .
C11 C8 1.485(5) .
C8 C1' 1.397(5) .
C8 C7' 1.402(5) .
C7' N2 1.391(5) .
C7' C7 1.431(5) .
C7 C6 1.381(6) .
C7 C9' 1.503(6) .
C6 C5 1.405(6) .
C5 N2 1.338(5) .
C5 C10' 1.490(5) .
C1' N1 1.401(5) .
C1' C1 1.420(5) .
C1 C2 1.364(6) .
C1 C9 1.513(6) .
C2 C3 1.412(7) .
C3 N1 1.336(5) .
C3 C10B 1.470(14) .
C3 C10A 1.615(16) .
C10A C10B 0.731(16) .
C20 C21 1.483(7) .
C21 O1 1.405(6) .
C591 C592 0.719(12) .
C591 N6 1.437(10) .
C591 C593 1.973(17) .
C592 N6 1.543(12) .
C593 C594 0.828(13) .
C593 N6 1.491(11) .
C594 N6 1.463(11) .
C48 C47B 1.319(10) .
C48 C47' 1.371(6) .
C48 N6 1.424(4) .
C48 C47A 1.503(9) .
C47' C46' 1.387(6) .
C46' C45 1.364(6) .
C45 C46B 1.384(10) .
C45 C46A 1.443(9) .
C45 C44 1.491(5) .
C44 C43' 1.381(5) .
C44 C39 1.389(6) .
C39 C42 1.378(6) .
C43' C42' 1.383(5) .
C42' C41 1.377(6) .
C42 C41 1.377(5) .
C41 C38 1.482(5) .
C38 C31' 1.396(5) .
C38 C37' 1.400(6) .
C37' N5 1.393(5) .
C37' C37 1.428(6) .
C37 C36 1.379(6) .
C37 C39' 1.504(5) .
C36 C35 1.389(6) .
C35 N5 1.349(6) .
C35 C40' 1.513(6) .
C31 C32 1.361(6) .
C31 C31' 1.418(6) .
C31 C43 1.508(6) .
C32 C33 1.419(8) .
C33 N4 1.337(6) .
C33 C40B 1.489(11) .
C33 C40A 1.640(13) .
C31' N4 1.419(5) .
B4 F1 1.383(6) .
B4 F2 1.405(6) .
B4 N2 1.529(5) .
B4 N1 1.550(5) .
B34 F3 1.391(6) .
B34 F4 1.399(6) .
B34 N4 1.519(7) .
B34 N5 1.560(6) .
C47A C46A 1.361(11) .
C47A C60A 1.521(10) .
C60A C61A 1.552(10) .
C61A O2A 1.410(9) .
C47B C46B 1.383(12) .
C47B C60B 1.517(12) .
C60B O2A 1.458(9) .
C60B C61B 1.531(14) .
C61B O2C 1.213(16) .
C61B O2A 1.374(13) .
C61B O2B 1.377(13) .
C61B O2B 1.705(16) 3_655
O2A O2B 1.775(14) .
O2B O2B 1.44(2) 3_655
O2B O2C 1.507(15) 3_655
O2B C61B 1.705(16) 3_655
O2C O2B 1.507(15) 3_655
