#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:06:30 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562362.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_1562362
loop_
_publ_author_name
'Corbin, Daniel A.'
'Puffer, Katherine O.'
'Chism, Katherine A.'
'Cole, Justin P.'
'Theriot, Jordan C.'
'McCarthy, Blaine G.'
'Buss, Bonnie L.'
'Lim, Chern-Hooi'
'Lincoln, Sarah R.'
'Newell, Brian S.'
'Miyake, Garret M.'
_publ_section_title
;
 Radical Addition to N,N-Diaryl Dihydrophenazine Photoredox Catalysts and
 Implications in Photoinduced Organocatalyzed Atom Transfer Radical
 Polymerization
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              4507
_journal_page_last               4516
_journal_paper_doi               10.1021/acs.macromol.1c00501
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C66 H56 F6 N2 O8'
_chemical_formula_sum            'C66 H56 F6 N2 O8'
_chemical_formula_weight         1119.12
_chemical_name_common            JC-1-93
_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
_audit_creation_date             2021-03-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                114.080(4)
_cell_angle_beta                 93.910(4)
_cell_angle_gamma                102.462(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5181(6)
_cell_length_b                   14.7409(12)
_cell_length_c                   16.2314(13)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    104.(2)
_cell_measurement_theta_max      25.1532
_cell_measurement_theta_min      2.5138
_cell_volume                     1368.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      104.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51869
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+1.4421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3099
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma1c00501_si_002.cif
_cod_data_source_block           gm15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1562361--1562362.cif.
;
_cod_database_code               1562362
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C31(H31), C32(H32)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.9865(3) 0.96109(17) 0.62735(19) 0.0710(8) Uani d . . . 1 . .
F F2 0.7720(4) 0.98556(16) 0.54056(14) 0.0602(7) Uani d . . . 1 . .
F F3 0.7644(4) 1.04559(15) 0.68296(15) 0.0656(7) Uani d . . . 1 . .
O O1 0.0897(4) 0.51004(18) 0.14790(14) 0.0361(6) Uani d . . . 1 . .
O O2 0.3150(3) 0.43248(16) 0.06490(13) 0.0298(5) Uani d . . . 1 . .
O O3 -0.3411(3) 0.29627(17) 0.14385(14) 0.0358(6) Uani d . . . 1 . .
O O4 -0.1792(3) 0.25296(16) 0.02140(14) 0.0334(5) Uani d . . . 1 . .
N N1 0.1700(4) 0.58857(19) 0.53081(15) 0.0310(7) Uani d . . . 1 . .
C C1 0.1371(5) 0.5129(2) 0.43983(18) 0.0238(7) Uani d . . . 1 . .
C C2 -0.0299(5) 0.4232(2) 0.40998(18) 0.0230(6) Uani d . . . 1 . .
C C3 0.2660(4) 0.5255(2) 0.37923(18) 0.0218(6) Uani d . . . 1 . .
H H3 0.380527 0.586201 0.400092 0.026 Uiso calc U . R 1 . .
C C4 -0.0578(4) 0.3488(2) 0.32091(18) 0.0222(6) Uani d . . . 1 . .
H H4 -0.168313 0.286781 0.301016 0.027 Uiso calc U . R 1 . .
C C5 0.2337(4) 0.4521(2) 0.28812(18) 0.0206(6) Uani d . . . 1 . .
C C6 0.0708(4) 0.3619(2) 0.25936(18) 0.0213(6) Uani d . . . 1 . .
C C7 0.3743(4) 0.4736(2) 0.22284(18) 0.0220(6) Uani d . . . 1 . .
H H7 0.445395 0.416685 0.197652 0.026 Uiso calc U . R 1 . .
C C8 0.5472(4) 0.5752(2) 0.26896(18) 0.0232(7) Uani d . . . 1 . .
C C9 0.5009(5) 0.6690(2) 0.2900(2) 0.0274(7) Uani d . . . 1 . .
H H9 0.359556 0.670172 0.272927 0.033 Uiso calc U . R 1 . .
C C10 0.6592(5) 0.7608(2) 0.3357(2) 0.0326(8) Uani d . . . 1 . .
H H10 0.625461 0.824572 0.350204 0.039 Uiso calc U . R 1 . .
C C11 0.8634(5) 0.7601(2) 0.3599(2) 0.0347(8) Uani d . . . 1 . .
H H11 0.971649 0.823035 0.391729 0.042 Uiso calc U . R 1 . .
C C12 0.9112(5) 0.6669(3) 0.3378(2) 0.0327(8) Uani d . . . 1 . .
H H12 1.053753 0.665969 0.35329 0.039 Uiso calc U . R 1 . .
C C13 0.7538(5) 0.5751(2) 0.29345(19) 0.0274(7) Uani d . . . 1 . .
H H13 0.788031 0.51162 0.279739 0.033 Uiso calc U . R 1 . .
C C14 0.2412(5) 0.4751(2) 0.14263(19) 0.0245(7) Uani d . . . 1 . .
C C15 0.2013(5) 0.4320(2) -0.01585(19) 0.0307(7) Uani d . . . 1 . .
H H15A 0.249073 0.500465 -0.015919 0.037 Uiso calc U . R 1 . .
H H15B 0.046021 0.416938 -0.015251 0.037 Uiso calc U . R 1 . .
C C16 0.2464(6) 0.3517(3) -0.0990(2) 0.0376(8) Uani d . . . 1 . .
H H16A 0.171378 0.35073 -0.153888 0.056 Uiso calc U . R 1 . .
H H16B 0.197176 0.284088 -0.098784 0.056 Uiso calc U . R 1 . .
H H16C 0.400281 0.367215 -0.099152 0.056 Uiso calc U . R 1 . .
C C17 0.0198(5) 0.2788(2) 0.16029(19) 0.0241(7) Uani d . . . 1 . .
H H17 0.138128 0.295704 0.128512 0.029 Uiso calc U . R 1 . .
C C18 0.0013(5) 0.1702(2) 0.1516(2) 0.0295(7) Uani d . . . 1 . .
C C19 0.1716(5) 0.1283(3) 0.1300(2) 0.0396(8) Uani d . . . 1 . .
H H19 0.298855 0.168456 0.123432 0.048 Uiso calc U . R 1 . .
C C20 0.1595(6) 0.0285(3) 0.1179(3) 0.0567(11) Uani d . . . 1 . .
H H20 0.277145 0.000318 0.102332 0.068 Uiso calc U . R 1 . .
C C21 -0.0228(7) -0.0295(3) 0.1285(3) 0.0582(11) Uani d . . . 1 . .
H H21 -0.031719 -0.097917 0.12024 0.07 Uiso calc U . R 1 . .
C C22 -0.1919(6) 0.0114(3) 0.1509(3) 0.0500(10) Uani d . . . 1 . .
H H22 -0.316374 -0.028361 0.159878 0.06 Uiso calc U . R 1 . .
C C23 -0.1837(5) 0.1108(2) 0.1608(2) 0.0356(8) Uani d . . . 1 . .
H H23 -0.304044 0.137466 0.173775 0.043 Uiso calc U . R 1 . .
C C24 -0.1869(5) 0.2794(2) 0.11024(19) 0.0279(7) Uani d . . . 1 . .
C C25 -0.3754(5) 0.2450(3) -0.0330(2) 0.0369(8) Uani d . . . 1 . .
H H25A -0.411539 0.311888 -0.008632 0.044 Uiso calc U . R 1 . .
H H25B -0.494861 0.192231 -0.030557 0.044 Uiso calc U . R 1 . .
C C26 -0.3399(6) 0.2152(3) -0.1292(2) 0.0445(9) Uani d . . . 1 . .
H H26A -0.295137 0.151243 -0.15123 0.067 Uiso calc U . R 1 . .
H H26B -0.228385 0.270241 -0.131427 0.067 Uiso calc U . R 1 . .
H H26C -0.472679 0.204677 -0.168117 0.067 Uiso calc U . R 1 . .
C C27 0.3256(5) 0.6851(2) 0.55744(18) 0.0244(7) Uani d . . . 1 . .
C C28 0.2638(5) 0.7645(2) 0.5470(2) 0.0297(7) Uani d . . . 1 . .
H H28 0.118019 0.756248 0.526547 0.036 Uiso calc U . R 1 . .
C C29 0.4139(5) 0.8556(2) 0.5663(2) 0.0313(7) Uani d . . . 1 . .
H H29 0.372359 0.910122 0.558772 0.038 Uiso calc U . R 1 . .
C C30 0.6262(5) 0.8668(2) 0.5968(2) 0.0277(7) Uani d . . . 1 . .
C C31 0.6855(5) 0.7892(2) 0.6107(2) 0.0312(7) Uani d . . . 1 . .
H H31 0.829919 0.79819 0.633825 0.037 Uiso calc U . R 1 . .
C C32 0.5340(5) 0.6980(2) 0.5907(2) 0.0285(7) Uani d . . . 1 . .
H H32 0.574566 0.644311 0.600062 0.034 Uiso calc U . R 1 . .
C C33 0.7863(5) 0.9641(2) 0.6128(2) 0.0367(8) Uani d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C14 O2 C15 . . 115.6(2) ?
C24 O4 C25 . . 114.7(2) ?
C1 N1 C27 . . 118.8(2) ?
C2 N1 C1 2_566 . 120.5(2) ?
C2 N1 C27 2_566 . 120.0(2) ?
C2 C1 N1 . . 119.5(2) ?
C3 C1 N1 . . 121.3(2) ?
C3 C1 C2 . . 119.2(2) ?
C1 C2 N1 . 2_566 120.0(2) ?
C4 C2 N1 . 2_566 121.2(2) ?
C4 C2 C1 . . 118.7(3) ?
C1 C3 H3 . . 118.9 ?
C1 C3 C5 . . 122.3(3) ?
C5 C3 H3 . . 118.9 ?
C2 C4 H4 . . 118.9 ?
C2 C4 C6 . . 122.1(3) ?
C6 C4 H4 . . 118.9 ?
C3 C5 C7 . . 119.7(2) ?
C6 C5 C3 . . 118.3(2) ?
C6 C5 C7 . . 122.0(2) ?
C4 C6 C17 . . 118.7(2) ?
C5 C6 C4 . . 119.3(2) ?
C5 C6 C17 . . 121.9(2) ?
C5 C7 H7 . . 108.1 ?
C8 C7 C5 . . 113.4(2) ?
C8 C7 H7 . . 108.1 ?
C8 C7 C14 . . 107.9(2) ?
C14 C7 C5 . . 111.2(2) ?
C14 C7 H7 . . 108.1 ?
C9 C8 C7 . . 121.5(3) ?
C13 C8 C7 . . 119.7(3) ?
C13 C8 C9 . . 118.8(3) ?
C8 C9 H9 . . 119.7 ?
C10 C9 C8 . . 120.6(3) ?
C10 C9 H9 . . 119.7 ?
C9 C10 H10 . . 119.9 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10 . . 119.9 ?
C10 C11 H11 . . 120.3 ?
C10 C11 C12 . . 119.4(3) ?
C12 C11 H11 . . 120.3 ?
C11 C12 H12 . . 119.7 ?
C13 C12 C11 . . 120.6(3) ?
C13 C12 H12 . . 119.7 ?
C8 C13 C12 . . 120.3(3) ?
C8 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
O1 C14 O2 . . 123.9(3) ?
O1 C14 C7 . . 124.9(3) ?
O2 C14 C7 . . 111.2(2) ?
O2 C15 H15A . . 110.0 ?
O2 C15 H15B . . 110.0 ?
O2 C15 C16 . . 108.6(3) ?
H15A C15 H15B . . 108.4 ?
C16 C15 H15A . . 110.0 ?
C16 C15 H15B . . 110.0 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C6 C17 H17 . . 107.8 ?
C18 C17 C6 . . 113.9(2) ?
C18 C17 H17 . . 107.8 ?
C18 C17 C24 . . 108.8(2) ?
C24 C17 C6 . . 110.6(2) ?
C24 C17 H17 . . 107.8 ?
C19 C18 C17 . . 118.8(3) ?
C19 C18 C23 . . 119.0(3) ?
C23 C18 C17 . . 122.1(3) ?
C18 C19 H19 . . 119.5 ?
C18 C19 C20 . . 121.0(3) ?
C20 C19 H19 . . 119.5 ?
C19 C20 H20 . . 120.1 ?
C21 C20 C19 . . 119.8(4) ?
C21 C20 H20 . . 120.1 ?
C20 C21 H21 . . 120.0 ?
C22 C21 C20 . . 119.9(4) ?
C22 C21 H21 . . 120.0 ?
C21 C22 H22 . . 119.6 ?
C21 C22 C23 . . 120.8(4) ?
C23 C22 H22 . . 119.6 ?
C18 C23 C22 . . 119.5(3) ?
C18 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
O3 C24 O4 . . 123.6(3) ?
O3 C24 C17 . . 125.4(3) ?
O4 C24 C17 . . 111.0(3) ?
O4 C25 H25A . . 110.1 ?
O4 C25 H25B . . 110.1 ?
O4 C25 C26 . . 107.8(3) ?
H25A C25 H25B . . 108.5 ?
C26 C25 H25A . . 110.1 ?
C26 C25 H25B . . 110.1 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 N1 . . 119.1(3) ?
C32 C27 N1 . . 120.6(3) ?
C32 C27 C28 . . 120.3(3) ?
C27 C28 H28 . . 120.0 ?
C29 C28 C27 . . 120.1(3) ?
C29 C28 H28 . . 120.0 ?
C28 C29 H29 . . 120.4 ?
C28 C29 C30 . . 119.3(3) ?
C30 C29 H29 . . 120.4 ?
C29 C30 C33 . . 118.1(3) ?
C31 C30 C29 . . 120.4(3) ?
C31 C30 C33 . . 121.5(3) ?
C30 C31 H31 . . 120.1 ?
C30 C31 C32 . . 119.8(3) ?
C32 C31 H31 . . 120.1 ?
C27 C32 C31 . . 120.1(3) ?
C27 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
F1 C33 F2 . . 104.7(3) ?
F1 C33 C30 . . 113.6(3) ?
F2 C33 C30 . . 112.1(3) ?
F3 C33 F1 . . 106.8(3) ?
F3 C33 F2 . . 106.0(3) ?
F3 C33 C30 . . 113.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C33 . 1.323(4) ?
F2 C33 . 1.335(4) ?
F3 C33 . 1.320(4) ?
O1 C14 . 1.201(4) ?
O2 C14 . 1.336(3) ?
O2 C15 . 1.458(3) ?
O3 C24 . 1.200(4) ?
O4 C24 . 1.339(3) ?
O4 C25 . 1.458(4) ?
N1 C1 . 1.408(3) ?
N1 C2 2_566 1.405(4) ?
N1 C27 . 1.434(4) ?
C1 C2 . 1.397(4) ?
C1 C3 . 1.379(4) ?
C2 C4 . 1.382(4) ?
C3 H3 . 0.95 ?
C3 C5 . 1.398(4) ?
C4 H4 . 0.95 ?
C4 C6 . 1.393(4) ?
C5 C6 . 1.389(4) ?
C5 C7 . 1.531(4) ?
C6 C17 . 1.530(4) ?
C7 H7 . 1.0 ?
C7 C8 . 1.521(4) ?
C7 C14 . 1.525(4) ?
C8 C9 . 1.388(4) ?
C8 C13 . 1.378(4) ?
C9 H9 . 0.95 ?
C9 C10 . 1.386(4) ?
C10 H10 . 0.95 ?
C10 C11 . 1.366(5) ?
C11 H11 . 0.95 ?
C11 C12 . 1.382(5) ?
C12 H12 . 0.95 ?
C12 C13 . 1.381(4) ?
C13 H13 . 0.95 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C15 C16 . 1.487(4) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17 . 1.0 ?
C17 C18 . 1.525(4) ?
C17 C24 . 1.529(4) ?
C18 C19 . 1.381(5) ?
C18 C23 . 1.386(4) ?
C19 H19 . 0.95 ?
C19 C20 . 1.386(5) ?
C20 H20 . 0.95 ?
C20 C21 . 1.372(6) ?
C21 H21 . 0.95 ?
C21 C22 . 1.368(6) ?
C22 H22 . 0.95 ?
C22 C23 . 1.396(5) ?
C23 H23 . 0.95 ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C25 C26 . 1.489(5) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.384(4) ?
C27 C32 . 1.370(4) ?
C28 H28 . 0.95 ?
C28 C29 . 1.382(4) ?
C29 H29 . 0.95 ?
C29 C30 . 1.389(4) ?
C30 C31 . 1.377(4) ?
C30 C33 . 1.492(4) ?
C31 H31 . 0.95 ?
C31 C32 . 1.383(4) ?
C32 H32 . 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H7 O3 1_655 1.00 2.41 3.406(4) 172.7 ?
C26 H26A F3 1_444 0.98 2.61 3.288(4) 126.6 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N1 . . . 2_566 3.2(5) ?
N1 C1 C2 C4 . . . . -178.9(3) ?
N1 C1 C3 C5 . . . . -178.8(3) ?
N1 C2 C4 C6 2_566 . . . 175.8(3) ?
N1 C27 C28 C29 . . . . -175.6(3) ?
N1 C27 C32 C31 . . . . 175.9(3) ?
C1 N1 C27 C28 . . . . 88.9(3) ?
C1 N1 C27 C32 . . . . -89.5(3) ?
C1 C2 C4 C6 . . . . -2.0(5) ?
C1 C3 C5 C6 . . . . -2.4(4) ?
C1 C3 C5 C7 . . . . 176.5(3) ?
C2 N1 C1 C2 2_566 . . . -3.2(5) ?
C2 N1 C1 C3 2_566 . . . 176.5(3) ?
C2 N1 C27 C28 2_566 . . . -80.8(3) ?
C2 N1 C27 C32 2_566 . . . 100.8(3) ?
C2 C1 C3 C5 . . . . 0.9(4) ?
C2 C4 C6 C5 . . . . 0.5(4) ?
C2 C4 C6 C17 . . . . -176.1(3) ?
C3 C1 C2 N1 . . . 2_566 -176.5(3) ?
C3 C1 C2 C4 . . . . 1.4(4) ?
C3 C5 C6 C4 . . . . 1.8(4) ?
C3 C5 C6 C17 . . . . 178.2(3) ?
C3 C5 C7 C8 . . . . 2.9(4) ?
C3 C5 C7 C14 . . . . -118.8(3) ?
C4 C6 C17 C18 . . . . -52.9(4) ?
C4 C6 C17 C24 . . . . 70.0(3) ?
C5 C6 C17 C18 . . . . 130.6(3) ?
C5 C6 C17 C24 . . . . -106.4(3) ?
C5 C7 C8 C9 . . . . -76.6(3) ?
C5 C7 C8 C13 . . . . 101.2(3) ?
C5 C7 C14 O1 . . . . 37.8(4) ?
C5 C7 C14 O2 . . . . -142.3(2) ?
C6 C5 C7 C8 . . . . -178.2(3) ?
C6 C5 C7 C14 . . . . 60.1(3) ?
C6 C17 C18 C19 . . . . -100.9(3) ?
C6 C17 C18 C23 . . . . 81.8(4) ?
C6 C17 C24 O3 . . . . -36.3(4) ?
C6 C17 C24 O4 . . . . 147.0(2) ?
C7 C5 C6 C4 . . . . -177.1(3) ?
C7 C5 C6 C17 . . . . -0.7(4) ?
C7 C8 C9 C10 . . . . 177.1(3) ?
C7 C8 C13 C12 . . . . -178.1(3) ?
C8 C7 C14 O1 . . . . -87.2(3) ?
C8 C7 C14 O2 . . . . 92.7(3) ?
C8 C9 C10 C11 . . . . 0.5(4) ?
C9 C8 C13 C12 . . . . -0.2(4) ?
C9 C10 C11 C12 . . . . 0.5(5) ?
C10 C11 C12 C13 . . . . -1.5(5) ?
C11 C12 C13 C8 . . . . 1.3(5) ?
C13 C8 C9 C10 . . . . -0.7(4) ?
C14 O2 C15 C16 . . . . -159.6(3) ?
C14 C7 C8 C9 . . . . 47.0(3) ?
C14 C7 C8 C13 . . . . -135.2(3) ?
C15 O2 C14 O1 . . . . 1.1(4) ?
C15 O2 C14 C7 . . . . -178.8(2) ?
C17 C18 C19 C20 . . . . -177.5(3) ?
C17 C18 C23 C22 . . . . 179.2(3) ?
C18 C17 C24 O3 . . . . 89.5(3) ?
C18 C17 C24 O4 . . . . -87.2(3) ?
C18 C19 C20 C21 . . . . -0.8(6) ?
C19 C18 C23 C22 . . . . 1.9(5) ?
C19 C20 C21 C22 . . . . 0.0(7) ?
C20 C21 C22 C23 . . . . 1.8(6) ?
C21 C22 C23 C18 . . . . -2.7(6) ?
C23 C18 C19 C20 . . . . -0.2(5) ?
C24 O4 C25 C26 . . . . 180.0(3) ?
C24 C17 C18 C19 . . . . 135.3(3) ?
C24 C17 C18 C23 . . . . -42.0(4) ?
C25 O4 C24 O3 . . . . -0.6(4) ?
C25 O4 C24 C17 . . . . 176.2(2) ?
C27 N1 C1 C2 . . . . -172.8(3) ?
C27 N1 C1 C3 . . . . 6.9(4) ?
C27 C28 C29 C30 . . . . -0.5(4) ?
C28 C27 C32 C31 . . . . -2.5(4) ?
C28 C29 C30 C31 . . . . -2.2(4) ?
C28 C29 C30 C33 . . . . 177.1(3) ?
C29 C30 C31 C32 . . . . 2.5(5) ?
C29 C30 C33 F1 . . . . -169.8(3) ?
C29 C30 C33 F2 . . . . -51.3(4) ?
C29 C30 C33 F3 . . . . 68.4(4) ?
C30 C31 C32 C27 . . . . -0.1(4) ?
C31 C30 C33 F1 . . . . 9.5(4) ?
C31 C30 C33 F2 . . . . 127.9(3) ?
C31 C30 C33 F3 . . . . -112.4(4) ?
C32 C27 C28 C29 . . . . 2.8(4) ?
C33 C30 C31 C32 . . . . -176.7(3) ?
