#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:46:57 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/53/7125386.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_7125386
loop_
_publ_author_name
'Hong, Seong-Jin'
'Dutta, Ranjan'
'Kumar, Ravi'
'He, Qing'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
'Lee, Chang-Hee'
_publ_section_title
;
 meso-Alkylidenyl dibenzihexaphyrins: synthesis and protonation studies.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9693
_journal_page_last               9696
_journal_paper_doi               10.1039/c9cc04607k
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         '0.89(C82 H38 F10 N4 O10), 1.78(O)'
_chemical_formula_sum            'C72.89 H33.78 Cl0 F8.89 N3.56 O10.67'
_chemical_formula_weight         1298.81
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            9
_cell_length_a                   20.1536(4)
_cell_length_b                   20.1536(4)
_cell_length_c                   55.493(2)
_cell_measurement_reflns_used    10257
_cell_measurement_temperature    99.97(16)
_cell_measurement_theta_max      71.3530
_cell_measurement_theta_min      3.1760
_cell_volume                     22539.5(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  30.00   1.00   15.00    --  -42.42  38.00 -60.00   89
  2  ω   -113.00 -25.00   1.00   15.00    --  -42.42 -57.00 150.00   88
  3  ω     64.00 111.00   1.00   15.00    --   42.42 170.00  78.00   47
  4  ω     45.00  93.00   1.00   60.00    --  111.00 -94.00 -30.00   48
  5  ω     42.00 125.00   1.00   60.00    --  111.00 -77.00  60.00   83
  6  ω     59.00 140.00   1.00   60.00    --  111.00 -77.00-180.00   81
  7  ω     49.00 132.00   1.00   60.00    --  111.00 -45.00 150.00   83
  8  ω     43.00 133.00   1.00   60.00    --  111.00 -45.00  60.00   90
  9  ω     87.00 174.00   1.00   60.00    --  111.00  30.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0695712000
_diffrn_orient_matrix_UB_12      -0.0193591000
_diffrn_orient_matrix_UB_13      0.0091079000
_diffrn_orient_matrix_UB_21      -0.0199357000
_diffrn_orient_matrix_UB_22      0.0203207000
_diffrn_orient_matrix_UB_23      0.0257706000
_diffrn_orient_matrix_UB_31      -0.0246531000
_diffrn_orient_matrix_UB_32      -0.0710795000
_diffrn_orient_matrix_UB_33      0.0049050000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            47049
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.128
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.1311
_refine_ls_shift/su_max          0.001
_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          0.3318
_refine_ls_wR_factor_ref         0.3889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5696
_reflns_number_total             11321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04607k2.cif
_cod_data_source_block           Compound8
_cod_original_cell_volume        22539.3(12)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7125386
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C100H120N8O8F10Cl8
_chemical_oxdiff_usercomment     'red block'
_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 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C28(H28), C29(H29), C30(H30), C32(H32), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
C1 C 0.3008(2) 0.6938(3) 0.65762(6) 0.0818(11) Uani 1 1 d .
F1 F 0.33044(15) 0.56337(16) 0.64263(5) 0.0990(8) Uani 1 1 d .
N1 N 0.35505(18) 0.64819(19) 0.69407(5) 0.0797(9) Uani 1 1 d .
H1 H 0.392601 0.669188 0.691358 0.096 Uiso 1 1 calc R
O1 O 0.45809(19) 0.6243(3) 0.78203(5) 0.1181(14) Uani 1 1 d .
C2 C 0.2644(2) 0.7551(2) 0.66705(6) 0.0796(11) Uani 1 1 d .
F2 F 0.26708(19) 0.49700(18) 0.60801(6) 0.1193(10) Uani 1 1 d .
N2 N 0.29836(17) 0.80991(19) 0.67319(5) 0.0773(9) Uani 1 1 d .
H2 H 0.340506 0.817008 0.669941 0.093 Uiso 1 1 calc R
O2 O 0.48261(14) 0.67323(16) 0.69856(4) 0.0815(8) Uani 1 1 d .
C3 C 0.1988(2) 0.7621(3) 0.67472(7) 0.0857(12) Uani 1 1 d .
H3 H 0.164148 0.730649 0.672699 0.103 Uiso 1 1 calc R
F3 F 0.16874(17) 0.5570(2) 0.58225(5) 0.1255(12) Uani 1 1 d .
O3 O 0.36786(14) 0.71068(17) 0.65202(4) 0.0792(8) Uani 1 1 d .
H3A H 0.368923 0.732298 0.639088 0.119 Uiso 1 1 calc GR
C4 C 0.1939(2) 0.8231(3) 0.68579(7) 0.0878(12) Uani 1 1 d .
H4 H 0.154613 0.841501 0.692522 0.105 Uiso 1 1 calc R
F4 F 0.13965(15) 0.6865(2) 0.59047(5) 0.1188(11) Uani 1 1 d .
O4 O 0.40606(14) 0.88562(16) 0.66760(4) 0.0790(7) Uani 1 1 d .
C5 C 0.2571(2) 0.8539(2) 0.68545(6) 0.0784(11) Uani 1 1 d .
F5 F 0.20494(14) 0.75409(16) 0.62360(4) 0.0958(8) Uani 1 1 d .
O5 O 0.3255(2) 1.0157(2) 0.73267(7) 0.1164(12) Uani 1 1 d .
C6 C 0.2773(2) 0.9124(2) 0.69742(6) 0.0797(11) Uani 1 1 d .
O6 O 0.38106(18) 0.76859(16) 0.61043(5) 0.0919(9) Uani 1 1 d .
C7 C 0.3395(2) 0.9408(2) 0.69825(6) 0.0825(11) Uani 1 1 d .
C8 C 0.3586(3) 0.9934(3) 0.71571(7) 0.0931(13) Uani 1 1 d .
C9 C 0.4274(3) 1.0127(3) 0.71033(7) 0.0932(13) Uani 1 1 d .
C10 C 0.4668(3) 1.0606(3) 0.72082(9) 0.1060(15) Uani 1 1 d .
H10 H 0.450509 1.086787 0.733779 0.127 Uiso 1 1 calc R
C11 C 0.5310(3) 1.0700(3) 0.71204(11) 0.1131(17) Uani 1 1 d .
H11 H 0.558302 1.103662 0.718750 0.136 Uiso 1 1 calc R
C12 C 0.5552(3) 1.0304(3) 0.69356(11) 0.1066(16) Uani 1 1 d .
H12 H 0.599433 1.036318 0.688084 0.128 Uiso 1 1 calc R
C13 C 0.5157(2) 0.9823(3) 0.68303(8) 0.0901(12) Uani 1 1 d .
H13 H 0.532128 0.955345 0.670324 0.108 Uiso 1 1 calc R
C14 C 0.4512(2) 0.9746(2) 0.69155(7) 0.0832(11) Uani 1 1 d .
C15 C 0.3989(2) 0.9277(2) 0.68385(6) 0.0781(10) Uani 1 1 d .
C16 C 0.3839(2) 0.6043(3) 0.73470(7) 0.0836(12) Uani 1 1 d .
C17 C 0.3416(2) 0.6093(2) 0.71438(6) 0.0785(10) Uani 1 1 d .
C18 C 0.2776(2) 0.5837(3) 0.71093(7) 0.0856(12) Uani 1 1 d .
H18 H 0.254814 0.554493 0.721506 0.103 Uiso 1 1 calc R
C19 C 0.2531(2) 0.6089(3) 0.68918(7) 0.0891(12) Uani 1 1 d .
H19 H 0.210705 0.600356 0.682359 0.107 Uiso 1 1 calc R
C20 C 0.3026(2) 0.6487(2) 0.67943(6) 0.0799(11) Uani 1 1 d .
C21 C 0.2664(2) 0.6600(3) 0.63639(7) 0.0823(11) Uani 1 1 d .
C22 C 0.2819(2) 0.5946(3) 0.63084(7) 0.0844(12) Uani 1 1 d .
C23 C 0.2495(3) 0.5593(3) 0.61289(8) 0.1025(16) Uani 1 1 d .
C24 C 0.2000(3) 0.5902(3) 0.59948(8) 0.1013(16) Uani 1 1 d .
C25 C 0.1853(2) 0.6551(3) 0.60396(7) 0.0970(15) Uani 1 1 d .
C26 C 0.2191(2) 0.6911(3) 0.62167(7) 0.0866(12) Uani 1 1 d .
C27 C 0.2224(2) 0.9426(2) 0.71182(7) 0.0833(11) Uani 1 1 d .
C28 C 0.1936(3) 1.0026(3) 0.70491(9) 0.1043(16) Uani 1 1 d .
H28 H 0.210831 1.026542 0.691543 0.125 Uiso 1 1 calc R
C29 C 0.1413(4) 1.0266(3) 0.71735(10) 0.124(2) Uani 1 1 d .
H29 H 0.121616 1.067121 0.712297 0.148 Uiso 1 1 calc R
C30 C 0.1149(3) 0.9938(3) 0.73740(9) 0.1051(16) Uani 1 1 d .
H30 H 0.077761 1.011325 0.745796 0.126 Uiso 1 1 calc R
C31 C 0.1449(2) 0.9345(3) 0.74473(7) 0.0849(12) Uani 1 1 d .
C32 C 0.1979(2) 0.9101(2) 0.73195(6) 0.0793(11) Uani 1 1 d .
H32 H 0.218263 0.869959 0.737030 0.095 Uiso 1 1 calc R
C33 C 0.4463(2) 0.6312(2) 0.73803(6) 0.0814(11) Uani 1 1 d .
C34 C 0.4804(2) 0.6361(3) 0.76171(7) 0.0943(14) Uani 1 1 d .
C35 C 0.5469(2) 0.6654(3) 0.75735(7) 0.0941(14) Uani 1 1 d .
C36 C 0.5987(3) 0.6805(4) 0.77362(9) 0.1074(17) Uani 1 1 d .
H36 H 0.594650 0.671772 0.790378 0.129 Uiso 1 1 calc R
C37 C 0.6551(3) 0.7082(3) 0.76417(9) 0.1014(15) Uani 1 1 d .
H37 H 0.691115 0.717641 0.774687 0.122 Uiso 1 1 calc R
C38 C 0.6617(2) 0.7229(3) 0.74010(8) 0.0939(13) Uani 1 1 d .
H38 H 0.701420 0.742948 0.734392 0.113 Uiso 1 1 calc R
C39 C 0.6102(2) 0.7085(3) 0.72390(7) 0.0845(11) Uani 1 1 d .
H39 H 0.614166 0.718307 0.707216 0.101 Uiso 1 1 calc R
C40 C 0.5536(2) 0.6796(3) 0.73310(7) 0.0823(11) Uani 1 1 d .
C41 C 0.4915(2) 0.6618(2) 0.72050(6) 0.0809(11) 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'
F F 0.0727 0.0534 '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'
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
O3 C1 C2 109.6(4) .
O3 C1 C20 107.1(3) .
O3 C1 C21 111.5(3) .
C20 C1 C2 102.9(3) .
C20 C1 C21 111.1(4) .
C21 C1 C2 114.1(4) .
C17 N1 H1 125.0 .
C20 N1 H1 125.0 .
C20 N1 C17 110.0(4) .
N2 C2 C1 120.5(4) .
N2 C2 C3 108.8(4) .
C3 C2 C1 129.8(4) .
C2 N2 H2 125.0 .
C2 N2 C5 110.0(4) .
C5 N2 H2 125.0 .
C2 C3 H3 126.4 .
C4 C3 C2 107.1(4) .
C4 C3 H3 126.4 .
C1 O3 H3A 109.5 .
C3 C4 H4 125.7 .
C3 C4 C5 108.6(4) .
C5 C4 H4 125.7 .
N2 C5 C4 105.4(4) .
N2 C5 C6 126.1(4) .
C6 C5 C4 128.1(4) .
C5 C6 C27 112.2(4) .
C7 C6 C5 128.5(4) .
C7 C6 C27 119.2(4) .
C6 C7 C8 123.5(4) .
C6 C7 C15 130.6(4) .
C15 C7 C8 105.9(4) .
O5 C8 C7 128.0(5) .
O5 C8 C9 124.5(5) .
C9 C8 C7 107.5(4) .
C10 C9 C8 130.0(5) .
C10 C9 C14 120.6(5) .
C14 C9 C8 109.5(4) .
C9 C10 H10 120.6 .
C9 C10 C11 118.8(5) .
C11 C10 H10 120.6 .
C10 C11 H11 119.8 .
C12 C11 C10 120.4(6) .
C12 C11 H11 119.8 .
C11 C12 H12 119.6 .
C13 C12 C11 120.9(6) .
C13 C12 H12 119.6 .
C12 C13 H13 120.9 .
C12 C13 C14 118.2(5) .
C14 C13 H13 120.9 .
C9 C14 C13 121.2(5) .
C9 C14 C15 109.0(4) .
C13 C14 C15 129.7(4) .
O4 C15 C7 127.8(4) .
O4 C15 C14 124.1(4) .
C7 C15 C14 108.1(4) .
C17 C16 C31 114.2(4) 13_566
C33 C16 C17 128.7(4) .
C33 C16 C31 117.0(4) 13_566
N1 C17 C16 124.4(4) .
N1 C17 C18 105.9(4) .
C18 C17 C16 129.5(4) .
C17 C18 H18 126.0 .
C19 C18 C17 108.0(4) .
C19 C18 H18 126.0 .
C18 C19 H19 126.5 .
C20 C19 C18 107.0(4) .
C20 C19 H19 126.5 .
N1 C20 C1 120.8(4) .
N1 C20 C19 109.1(4) .
C19 C20 C1 129.8(4) .
C22 C21 C1 119.6(4) .
C22 C21 C26 116.6(4) .
C26 C21 C1 123.9(5) .
F1 C22 C21 120.2(4) .
F1 C22 C23 117.1(5) .
C23 C22 C21 122.7(5) .
F2 C23 C22 120.3(6) .
F2 C23 C24 120.2(5) .
C22 C23 C24 119.5(6) .
F3 C24 C23 120.1(6) .
F3 C24 C25 120.8(5) .
C25 C24 C23 119.2(4) .
F4 C25 C24 119.9(4) .
F4 C25 C26 118.7(6) .
C24 C25 C26 121.3(5) .
F5 C26 C21 122.4(4) .
F5 C26 C25 117.1(5) .
C25 C26 C21 120.5(5) .
C28 C27 C6 120.9(4) .
C32 C27 C6 120.2(4) .
C32 C27 C28 118.9(4) .
C27 C28 H28 120.2 .
C29 C28 C27 119.6(4) .
C29 C28 H28 120.2 .
C28 C29 H29 118.8 .
C28 C29 C30 122.3(5) .
C30 C29 H29 118.8 .
C29 C30 H30 121.0 .
C29 C30 C31 118.1(5) .
C31 C30 H30 121.0 .
C30 C31 C16 120.0(4) 13_566
C32 C31 C16 120.5(4) 13_566
C32 C31 C30 119.4(4) .
C27 C32 H32 119.2 .
C31 C32 C27 121.6(4) .
C31 C32 H32 119.2 .
C16 C33 C34 124.5(4) .
C16 C33 C41 129.9(4) .
C41 C33 C34 105.6(4) .
O1 C34 C33 128.6(5) .
O1 C34 C35 123.6(4) .
C35 C34 C33 107.5(4) .
C36 C35 C34 130.4(4) .
C40 C35 C34 109.2(4) .
C40 C35 C36 120.3(5) .
C35 C36 H36 121.4 .
C37 C36 C35 117.1(4) .
C37 C36 H36 121.4 .
C36 C37 H37 118.7 .
C36 C37 C38 122.7(5) .
C38 C37 H37 118.7 .
C37 C38 H38 119.8 .
C37 C38 C39 120.4(5) .
C39 C38 H38 119.8 .
C38 C39 H39 121.2 .
C40 C39 C38 117.5(4) .
C40 C39 H39 121.2 .
C35 C40 C41 109.1(4) .
C39 C40 C35 121.9(4) .
C39 C40 C41 128.9(4) .
O2 C41 C33 129.2(4) .
O2 C41 C40 122.5(4) .
C33 C41 C40 108.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.528(7) .
C1 O3 1.428(5) .
C1 C20 1.514(6) .
C1 C21 1.527(5) .
F1 C22 1.335(6) .
N1 H1 0.8800 .
N1 C17 1.399(5) .
N1 C20 1.333(5) .
O1 C34 1.237(5) .
C2 N2 1.343(6) .
C2 C3 1.395(6) .
F2 C23 1.332(7) .
N2 H2 0.8800 .
N2 C5 1.392(5) .
O2 C41 1.252(4) .
C3 H3 0.9500 .
C3 C4 1.379(7) .
F3 C24 1.325(5) .
O3 H3A 0.8400 .
C4 H4 0.9500 .
C4 C5 1.417(7) .
F4 C25 1.344(6) .
O4 C15 1.247(5) .
C5 C6 1.414(7) .
F5 C26 1.305(6) .
O5 C8 1.238(6) .
C6 C7 1.379(7) .
C6 C27 1.494(6) .
C7 C8 1.487(6) .
C7 C15 1.462(6) .
C8 C9 1.471(8) .
C9 C10 1.379(8) .
C9 C14 1.381(7) .
C10 H10 0.9500 .
C10 C11 1.395(9) .
C11 H11 0.9500 .
C11 C12 1.388(9) .
C12 H12 0.9500 .
C12 C13 1.383(7) .
C13 H13 0.9500 .
C13 C14 1.392(7) .
C14 C15 1.479(7) .
C16 C17 1.417(6) .
C16 C31 1.500(6) 13_566
C16 C33 1.381(7) .
C17 C18 1.403(7) .
C18 H18 0.9500 .
C18 C19 1.399(6) .
C19 H19 0.9500 .
C19 C20 1.390(6) .
C21 C22 1.389(7) .
C21 C26 1.404(7) .
C22 C23 1.387(7) .
C23 C24 1.391(8) .
C24 C25 1.364(9) .
C25 C26 1.400(7) .
C27 C28 1.395(7) .
C27 C32 1.385(6) .
C28 H28 0.9500 .
C28 C29 1.350(8) .
C29 H29 0.9500 .
C29 C30 1.398(7) .
C30 H30 0.9500 .
C30 C31 1.400(7) .
C31 C32 1.374(6) .
C32 H32 0.9500 .
C33 C34 1.487(6) .
C33 C41 1.470(6) .
C34 C35 1.484(7) .
C35 C36 1.413(7) .
C35 C40 1.383(6) .
C36 H36 0.9500 .
C36 C37 1.371(8) .
C37 H37 0.9500 .
C37 C38 1.375(7) .
C38 H38 0.9500 .
C38 C39 1.404(6) .
C39 H39 0.9500 .
C39 C40 1.378(7) .
C40 C41 1.478(6) .
