#------------------------------------------------------------------------------
#$Date: 2019-11-04 09:05:16 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/37/4033735.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_4033735
loop_
_publ_author_name
'Belmonte-Vázquez, José L'
'Avellanal-Zaballa, Edurne'
'Enríquez-Palacios, Ernesto'
'Cerdán, Luis'
'Esnal, Ixone'
'Bañuelos, Jorge'
'Villegas-Gómez, Clarisa'
'López Arbeloa, Iñigo'
'Peña-Cabrera, Eduardo'
_publ_section_title
;
 Synthetic Approach to Readily Accessible Benzofuran-Fused
 Borondipyrromethenes as Red-Emitting Laser Dyes.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2523
_journal_page_last               2541
_journal_paper_doi               10.1021/acs.joc.8b02933
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         '0.25(C2 Cl4), 0.5(C28 H17 B F2 N2 O3)'
_chemical_formula_sum            'C10 H10 B0.25 Cl0.25 F0.25 N2 O3'
_chemical_formula_weight         222.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                114.896(4)
_cell_angle_beta                 108.439(4)
_cell_angle_gamma                94.763(3)
_cell_formula_units_Z            4
_cell_length_a                   10.1007(4)
_cell_length_b                   11.0329(5)
_cell_length_c                   12.8754(5)
_cell_measurement_reflns_used    5159
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8770
_cell_measurement_theta_min      4.0950
_cell_volume                     1195.08(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3256  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3256  -57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3256  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3256  -77.0000    0.0000 111

#__ type_ start__ end____ width___ exp.time_
  5 omega -155.00 -112.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -125.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   63.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  142.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   61.00  103.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  143.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   79.00  154.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 17 omega  127.00  152.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   61.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   97.00  147.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   34.00   64.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 20 omega   34.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 21 omega   33.00  114.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000  -90.0000 81
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0536751000
_diffrn_orient_matrix_UB_12      -0.1278108000
_diffrn_orient_matrix_UB_13      -0.0034995000
_diffrn_orient_matrix_UB_21      -0.1559589000
_diffrn_orient_matrix_UB_22      -0.0901680000
_diffrn_orient_matrix_UB_23      -0.0757447000
_diffrn_orient_matrix_UB_31      0.0196403000
_diffrn_orient_matrix_UB_32      -0.0287743000
_diffrn_orient_matrix_UB_33      -0.1214300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8151
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         4.108
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description
;
;
_exptl_crystal_F_000             463
_refine_diff_density_max         1.139
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.920
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3849
_refine_ls_wR_factor_ref         0.4047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4004
_reflns_number_total             4489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02933_si_001.cif
_cod_data_source_block           a20180034_jb141
_cod_original_cell_volume        1195.08(9)
_cod_database_code               4033735
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C10H10N2O3
_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.
;
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C11(H11), C28(H28), C29(H29), C26(H26), C0CA(H0CA),
 C27(H27), C32(H32), C25(H25), C31(H31), C33(H33), C24(H24), C30(H30)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_olex2_date_sample_data_collection 2018-02-01
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl5A Cl 0.5483(2) 0.1209(2) 0.1270(2) 0.0662(6) Uani 1 1 d .
Cl0A Cl 0.5323(3) 0.1560(4) -0.0772(3) 0.1016(10) Uani 1 1 d .
F1 F 0.8649(3) 0.7765(3) 0.2277(2) 0.0238(6) Uani 1 1 d .
F3 F 1.0113(3) 0.6365(3) 0.2485(2) 0.0267(7) Uani 1 1 d .
O15 O 1.1915(3) 0.9706(3) 0.3556(2) 0.0171(7) Uani 1 1 d .
O12 O 0.6202(3) 0.5343(3) 0.1723(2) 0.0207(7) Uani 1 1 d .
O35 O 1.1428(4) 0.8232(3) 1.0466(3) 0.0283(8) Uani 1 1 d .
C17 C 1.0487(4) 0.7922(4) 0.6959(3) 0.0142(8) Uani 1 1 d .
N2AA N 0.8452(3) 0.6668(3) 0.3524(3) 0.0136(7) Uani 1 1 d .
C3AA C 0.8842(4) 0.6837(4) 0.4742(3) 0.0140(8) Uani 1 1 d .
C21 C 1.3772(4) 1.1045(4) 0.5521(4) 0.0175(8) Uani 1 1 d .
C22 C 1.0726(4) 0.9172(4) 0.8002(3) 0.0153(8) Uani 1 1 d .
H22 H 1.066055 0.998159 0.791625 0.018 Uiso 1 1 calc R
N5AA N 1.0586(3) 0.8524(3) 0.4280(3) 0.0144(7) Uani 1 1 d .
C23 C 1.0616(4) 0.6748(4) 0.7124(3) 0.0164(8) Uani 1 1 d .
H23 H 1.047872 0.589031 0.642929 0.020 Uiso 1 1 calc R
C10 C 1.0102(4) 0.7807(4) 0.5707(3) 0.0139(8) Uani 1 1 d .
C11 C 0.7715(4) 0.6063(4) 0.4805(3) 0.0154(8) Uani 1 1 d .
H11 H 0.770906 0.598986 0.551255 0.018 Uiso 1 1 calc R
C28 C 1.1058(4) 0.9252(4) 0.9164(3) 0.0166(8) Uani 1 1 d .
H28 H 1.121982 1.011136 0.986648 0.020 Uiso 1 1 calc R
C1BA C 0.6606(4) 0.5421(4) 0.3620(3) 0.0145(8) Uani 1 1 d .
C29 C 1.0938(4) 0.6819(4) 0.8275(3) 0.0183(8) Uani 1 1 d .
H29 H 1.101082 0.601136 0.836262 0.022 Uiso 1 1 calc R
C34 C 1.1154(4) 0.8059(4) 0.9302(3) 0.0183(8) Uani 1 1 d .
C19 C 0.5162(4) 0.4587(4) 0.2800(3) 0.0158(8) Uani 1 1 d .
C6BA C 1.2687(4) 1.0199(4) 0.5619(3) 0.0152(8) Uani 1 1 d .
C20 C 1.3249(4) 1.0687(4) 0.4253(4) 0.0161(8) Uani 1 1 d .
C26 C 1.3992(4) 1.1216(4) 0.3731(4) 0.0230(9) Uani 1 1 d .
H26 H 1.361237 1.096104 0.287117 0.028 Uiso 1 1 calc R
C18 C 0.4957(4) 0.4588(4) 0.1666(4) 0.0211(9) Uani 1 1 d .
C0CA C 1.2263(4) 0.9687(4) 0.6315(3) 0.0165(8) Uani 1 1 d .
H0CA H 1.275247 0.996976 0.717395 0.020 Uiso 1 1 calc R
C1CA C 1.0953(4) 0.8659(4) 0.5488(3) 0.0144(8) Uani 1 1 d .
C27 C 1.5097(4) 1.1970(4) 0.6311(4) 0.0222(9) Uani 1 1 d .
H27 H 1.547230 1.222680 0.717077 0.027 Uiso 1 1 calc R
C32 C 1.5333(5) 1.2146(5) 0.4551(5) 0.0262(9) Uani 1 1 d .
H32 H 1.588778 1.253348 0.424075 0.031 Uiso 1 1 calc R
C25 C 0.4021(4) 0.3899(4) 0.2889(3) 0.0175(8) Uani 1 1 d .
H25 H 0.411787 0.389219 0.364489 0.021 Uiso 1 1 calc R
C31 C 0.2734(4) 0.3220(4) 0.1850(4) 0.0250(9) Uani 1 1 d .
H31 H 0.195053 0.274019 0.189978 0.030 Uiso 1 1 calc R
C33 C 1.5878(4) 1.2521(4) 0.5813(4) 0.0254(9) Uani 1 1 d .
H33 H 1.679116 1.315906 0.634393 0.030 Uiso 1 1 calc R
C24 C 0.3696(5) 0.3920(5) 0.0619(4) 0.0275(10) Uani 1 1 d .
H24 H 0.359611 0.392557 -0.013801 0.033 Uiso 1 1 calc R
B8CA B 0.9434(5) 0.7309(4) 0.3068(4) 0.0161(9) Uani 1 1 d .
C30 C 0.2571(5) 0.3230(5) 0.0745(4) 0.0285(10) Uani 1 1 d .
H30 H 0.167572 0.275766 0.005414 0.034 Uiso 1 1 calc R
C36 C 1.1518(7) 0.7031(6) 1.0631(4) 0.0375(12) Uani 1 1 d .
H36A H 1.059947 0.633099 1.010026 0.056 Uiso 1 1 calc GR
H36B H 1.172495 0.728108 1.150250 0.056 Uiso 1 1 calc GR
H36C H 1.229151 0.666103 1.040318 0.056 Uiso 1 1 calc GR
C C 1.1646(4) 0.9436(4) 0.4403(3) 0.0133(8) Uani 1 1 d .
C1 C 0.7137(4) 0.5827(4) 0.2909(3) 0.0146(8) Uani 1 1 d .
C2 C 0.4738(18) 0.073(2) -0.003(2) 0.152(8) Uani 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C2 Cl5A C2 58.7(8) . 2_655
C O15 C20 103.0(3) . .
C1 O12 C18 103.3(3) . .
C34 O35 C36 116.8(3) . .
C22 C17 C23 118.0(3) . .
C22 C17 C10 121.9(3) . .
C23 C17 C10 120.1(3) . .
C3AA N2AA B8CA 125.4(3) . .
C1 N2AA C3AA 104.0(3) . .
C1 N2AA B8CA 130.6(3) . .
C10 C3AA N2AA 120.5(3) . .
C10 C3AA C11 129.1(3) . .
C11 C3AA N2AA 109.8(3) . .
C20 C21 C6BA 104.2(3) . .
C27 C21 C6BA 136.4(4) . .
C27 C21 C20 119.2(4) . .
C17 C22 H22 119.5 . .
C28 C22 C17 121.0(3) . .
C28 C22 H22 119.5 . .
C1CA N5AA B8CA 125.2(3) . .
C N5AA C1CA 104.3(3) . .
C N5AA B8CA 128.6(3) . .
C17 C23 H23 119.3 . .
C29 C23 C17 121.3(3) . .
C29 C23 H23 119.3 . .
C3AA C10 C17 118.6(3) . .
C1CA C10 C17 121.1(3) . .
C1CA C10 C3AA 120.3(3) . .
C3AA C11 H11 126.7 . .
C1BA C11 C3AA 106.6(3) . .
C1BA C11 H11 126.7 . .
C22 C28 H28 120.0 . .
C22 C28 C34 120.0(3) . .
C34 C28 H28 120.0 . .
C11 C1BA C19 149.7(3) . .
C1 C1BA C11 104.9(3) . .
C1 C1BA C19 105.3(3) . .
C23 C29 H29 119.8 . .
C23 C29 C34 120.3(3) . .
C34 C29 H29 119.8 . .
O35 C34 C28 115.6(3) . .
O35 C34 C29 125.0(4) . .
C29 C34 C28 119.4(3) . .
C18 C19 C1BA 104.9(3) . .
C25 C19 C1BA 136.6(3) . .
C25 C19 C18 118.5(3) . .
C0CA C6BA C21 149.3(4) . .
C0CA C6BA C 105.6(3) . .
C C6BA C21 104.6(3) . .
O15 C20 C21 113.1(3) . .
C26 C20 O15 123.1(4) . .
C26 C20 C21 123.8(4) . .
C20 C26 H26 122.1 . .
C20 C26 C32 115.7(4) . .
C32 C26 H26 122.1 . .
C19 C18 O12 112.0(3) . .
C24 C18 O12 123.9(4) . .
C24 C18 C19 124.1(4) . .
C6BA C0CA H0CA 126.8 . .
C6BA C0CA C1CA 106.4(3) . .
C1CA C0CA H0CA 126.8 . .
N5AA C1CA C0CA 109.7(3) . .
C10 C1CA N5AA 120.6(3) . .
C10 C1CA C0CA 129.6(3) . .
C21 C27 H27 120.8 . .
C21 C27 C33 118.5(4) . .
C33 C27 H27 120.8 . .
C26 C32 H32 119.1 . .
C33 C32 C26 121.8(4) . .
C33 C32 H32 119.1 . .
C19 C25 H25 120.7 . .
C19 C25 C31 118.7(4) . .
C31 C25 H25 120.7 . .
C25 C31 H31 119.3 . .
C30 C31 C25 121.4(4) . .
C30 C31 H31 119.3 . .
C27 C33 H33 119.5 . .
C32 C33 C27 121.0(4) . .
C32 C33 H33 119.5 . .
C18 C24 H24 122.2 . .
C18 C24 C30 115.6(4) . .
C30 C24 H24 122.2 . .
F1 B8CA N2AA 111.0(3) . .
F1 B8CA N5AA 111.5(3) . .
F3 B8CA F1 110.1(3) . .
F3 B8CA N2AA 110.7(3) . .
F3 B8CA N5AA 109.0(3) . .
N5AA B8CA N2AA 104.3(3) . .
C31 C30 C24 121.6(4) . .
C31 C30 H30 119.2 . .
C24 C30 H30 119.2 . .
O35 C36 H36A 109.5 . .
O35 C36 H36B 109.5 . .
O35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O15 C C6BA 115.1(3) . .
N5AA C O15 130.9(3) . .
N5AA C C6BA 114.0(3) . .
O12 C1 C1BA 114.5(3) . .
N2AA C1 O12 130.8(3) . .
N2AA C1 C1BA 114.6(3) . .
Cl5A C2 Cl5A 121.3(8) . 2_655
Cl5A C2 Cl0A 120.1(13) . .
Cl5A C2 C2 77.2(12) . 2_655
Cl0A C2 Cl5A 97.3(8) . 2_655
C2 C2 Cl5A 44.1(11) 2_655 2_655
C2 C2 Cl0A 123.6(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl5A C2 1.42(2) .
Cl5A C2 2.00(2) 2_655
Cl0A C2 1.769(11) .
F1 B8CA 1.381(5) .
F3 B8CA 1.380(5) .
O15 C20 1.403(5) .
O15 C 1.342(4) .
O12 C18 1.413(5) .
O12 C1 1.352(4) .
O35 C34 1.360(4) .
O35 C36 1.432(6) .
C17 C22 1.394(5) .
C17 C23 1.408(5) .
C17 C10 1.479(5) .
N2AA C3AA 1.415(4) .
N2AA B8CA 1.559(5) .
N2AA C1 1.328(5) .
C3AA C10 1.401(5) .
C3AA C11 1.409(5) .
C21 C6BA 1.450(5) .
C21 C20 1.407(5) .
C21 C27 1.380(6) .
C22 H22 0.9500 .
C22 C28 1.388(5) .
N5AA C1CA 1.419(4) .
N5AA B8CA 1.554(5) .
N5AA C 1.328(5) .
C23 H23 0.9500 .
C23 C29 1.378(5) .
C10 C1CA 1.395(5) .
C11 H11 0.9500 .
C11 C1BA 1.400(5) .
C28 H28 0.9500 .
C28 C34 1.406(5) .
C1BA C19 1.440(5) .
C1BA C1 1.393(5) .
C29 H29 0.9500 .
C29 C34 1.383(6) .
C19 C18 1.408(5) .
C19 C25 1.389(5) .
C6BA C0CA 1.391(5) .
C6BA C 1.403(5) .
C20 C26 1.389(5) .
C26 H26 0.9500 .
C26 C32 1.399(6) .
C18 C24 1.380(6) .
C0CA H0CA 0.9500 .
C0CA C1CA 1.419(5) .
C27 H27 0.9500 .
C27 C33 1.404(6) .
C32 H32 0.9500 .
C32 C33 1.394(7) .
C25 H25 0.9500 .
C25 C31 1.391(5) .
C31 H31 0.9500 .
C31 C30 1.384(6) .
C33 H33 0.9500 .
C24 H24 0.9500 .
C24 C30 1.406(6) .
C30 H30 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C2 C2 1.75(3) 2_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_1
_geom_torsion_site_symmetry_4
O15 C20 C26 C32 -177.6(3) . .
O12 C18 C24 C30 -179.6(4) . .
C17 C22 C28 C34 -0.1(6) . .
C17 C23 C29 C34 -0.6(6) . .
C17 C10 C1CA N5AA 179.0(3) . .
C17 C10 C1CA C0CA 2.0(6) . .
N2AA C3AA C10 C17 -178.4(3) . .
N2AA C3AA C10 C1CA 2.7(5) . .
N2AA C3AA C11 C1BA -0.8(4) . .
C3AA N2AA B8CA F1 -140.5(3) . .
C3AA N2AA B8CA F3 96.9(4) . .
C3AA N2AA B8CA N5AA -20.3(5) . .
C3AA N2AA C1 O12 177.3(4) . .
C3AA N2AA C1 C1BA 0.3(4) . .
C3AA C10 C1CA N5AA -2.2(5) . .
C3AA C10 C1CA C0CA -179.2(4) . .
C3AA C11 C1BA C19 -175.0(6) . .
C3AA C11 C1BA C1 0.9(4) . .
C21 C6BA C0CA C1CA -170.7(6) . .
C21 C6BA C O15 -1.2(4) . .
C21 C6BA C N5AA 176.2(3) . .
C21 C20 C26 C32 0.4(6) . .
C21 C27 C33 C32 -0.1(6) . .
C22 C17 C23 C29 1.4(5) . .
C22 C17 C10 C3AA -124.7(4) . .
C22 C17 C10 C1CA 54.2(5) . .
C22 C28 C34 O35 -177.5(3) . .
C22 C28 C34 C29 1.0(6) . .
C23 C17 C22 C28 -1.0(5) . .
C23 C17 C10 C3AA 55.0(5) . .
C23 C17 C10 C1CA -126.2(4) . .
C23 C29 C34 O35 177.7(4) . .
C23 C29 C34 C28 -0.6(6) . .
C10 C17 C22 C28 178.7(3) . .
C10 C17 C23 C29 -178.3(3) . .
C10 C3AA C11 C1BA 170.4(4) . .
C11 C3AA C10 C17 11.2(6) . .
C11 C3AA C10 C1CA -167.6(4) . .
C11 C1BA C19 C18 175.2(6) . .
C11 C1BA C19 C25 -1.8(10) . .
C11 C1BA C1 O12 -178.3(3) . .
C11 C1BA C1 N2AA -0.8(5) . .
C1BA C19 C18 O12 1.6(4) . .
C1BA C19 C18 C24 -179.1(4) . .
C1BA C19 C25 C31 177.7(4) . .
C19 C1BA C1 O12 -0.4(4) . .
C19 C1BA C1 N2AA 177.1(3) . .
C19 C18 C24 C30 1.1(7) . .
C19 C25 C31 C30 -0.5(6) . .
C6BA C21 C20 O15 1.1(4) . .
C6BA C21 C20 C26 -177.1(4) . .
C6BA C21 C27 C33 175.7(4) . .
C6BA C0CA C1CA N5AA 0.9(4) . .
C6BA C0CA C1CA C10 178.2(4) . .
C20 O15 C N5AA -175.1(4) . .
C20 O15 C C6BA 1.8(4) . .
C20 C21 C6BA C0CA 169.1(6) . .
C20 C21 C6BA C 0.0(4) . .
C20 C21 C27 C33 0.0(6) . .
C20 C26 C32 C33 -0.4(6) . .
C26 C32 C33 C27 0.3(6) . .
C18 O12 C1 N2AA -175.6(4) . .
C18 O12 C1 C1BA 1.3(4) . .
C18 C19 C25 C31 1.1(6) . .
C18 C24 C30 C31 -0.5(7) . .
C0CA C6BA C O15 -175.4(3) . .
C0CA C6BA C N5AA 2.0(4) . .
C1CA N5AA B8CA F1 140.7(3) . .
C1CA N5AA B8CA F3 -97.5(4) . .
C1CA N5AA B8CA N2AA 20.8(5) . .
C1CA N5AA C O15 175.5(4) . .
C1CA N5AA C C6BA -1.4(4) . .
C27 C21 C6BA C0CA -7.0(10) . .
C27 C21 C6BA C -176.1(4) . .
C27 C21 C20 O15 178.0(3) . .
C27 C21 C20 C26 -0.2(6) . .
C25 C19 C18 O12 179.2(3) . .
C25 C19 C18 C24 -1.5(6) . .
C25 C31 C30 C24 0.2(7) . .
B8CA N2AA C3AA C10 10.6(5) . .
B8CA N2AA C3AA C11 -177.3(3) . .
B8CA N2AA C1 O12 -5.3(7) . .
B8CA N2AA C1 C1BA 177.8(3) . .
B8CA N5AA C1CA C10 -11.8(5) . .
B8CA N5AA C1CA C0CA 165.8(3) . .
B8CA N5AA C O15 10.6(6) . .
B8CA N5AA C C6BA -166.2(3) . .
C36 O35 C34 C28 179.4(4) . .
C36 O35 C34 C29 1.0(6) . .
C O15 C20 C21 -1.8(4) . .
C O15 C20 C26 176.4(4) . .
C N5AA C1CA C10 -177.3(3) . .
C N5AA C1CA C0CA 0.2(4) . .
C N5AA B8CA F1 -57.3(5) . .
C N5AA B8CA F3 64.5(5) . .
C N5AA B8CA N2AA -177.2(3) . .
C C6BA C0CA C1CA -1.7(4) . .
C1 O12 C18 C19 -1.8(4) . .
C1 O12 C18 C24 178.9(4) . .
C1 N2AA C3AA C10 -171.8(3) . .
C1 N2AA C3AA C11 0.3(4) . .
C1 N2AA B8CA F1 42.5(5) . .
C1 N2AA B8CA F3 -80.1(5) . .
C1 N2AA B8CA N5AA 162.8(4) . .
C1 C1BA C19 C18 -0.7(4) . .
C1 C1BA C19 C25 -177.7(4) . .
C2 Cl5A C2 Cl5A 0.000(2) 2_655 2_655
C2 Cl5A C2 Cl0A -121.7(12) 2_655 .
