#------------------------------------------------------------------------------
#$Date: 2021-01-07 05:53:51 +0100 (jue 07 de ene de 2021) $
#$Revision: 260690 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/72/7127249.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_7127249
loop_
_publ_author_name
'Murugavel, M.'
'Adinarayana, B.'
'Das, Mainak'
'Peruncheralathan, S.'
'Palepu, Narasinga Rao'
'Srinivasan, A.'
_publ_section_title
;
 PtCl₂ mediated peripheral transformation of
 carbatriphyrin(3.1.1) into a meso-fused β-β' dimer and its
 monomer analogue.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12809
_journal_page_last               12812
_journal_paper_doi               10.1039/d0cc05309k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C94 H64 F10 N4'
_chemical_formula_sum            'C94 H64 F10 N4'
_chemical_formula_weight         1439.49
_chemical_name_systematic        'carbatriphyrin fused dimer'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2592(6)
_cell_length_b                   14.9349(6)
_cell_length_c                   21.0144(5)
_cell_measurement_reflns_used    14750
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.1040
_cell_measurement_theta_min      3.4620
_cell_volume                     7612.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -8.00   0.50    2.44    --  -38.50 134.00  55.00  172
  2  ω    -95.00  -8.00   0.50    2.44    --  -38.50 135.00-125.00  174
  3  ω     30.00 105.00   0.50    2.44    --   49.06-134.00 -12.00  150
  4  ω     29.00 106.00   0.50    2.44    --   49.06-135.00 168.00  154
  5  ω     43.00 126.00   0.50    8.80    --  106.38-135.00 168.00  166
  6  ω     89.00 170.00   0.50    8.80    --  106.38 134.00  55.00  162
  7  ω     89.00 169.00   0.50    8.80    --  106.38 135.00-125.00  160
  8  ω     64.00 124.00   0.50    8.80    --  106.38-134.00 -12.00  120
  9  ω    -41.00  27.00   0.50    2.44    --  -38.50  37.00 150.00  136
 10  ω    -60.00 -27.00   0.50    2.44    --  -38.50 -57.00   0.00   66
 11  ω   -101.00 -67.00   0.50    2.44    --  -38.50 -57.00   0.00   68
 12  ω     79.00 110.00   0.50    2.44    --   49.06  57.00-120.00   62
 13  ω     38.00  69.00   0.50    2.44    --   49.06  57.00-120.00   62
 14  ω     93.00 119.00   0.50    8.80    --  106.38  77.00 120.00   52
 15  ω     44.00 120.00   0.50    8.80    --  106.38 -61.00 120.00  152
 16  ω    113.00 169.00   0.50    8.80    --  106.38  45.00-120.00  112
 17  ω    138.00 164.00   0.50    8.80    --  106.38  45.00-150.00   52
 18  ω    107.00 134.00   0.50    8.80    --  106.38  45.00-150.00   54
 19  ω     94.00 171.00   0.50    8.80    --  106.38 125.00  90.00  154
 20  ω     87.00 121.00   0.50    8.80    --  106.38-125.00-150.00   68
 21  ω     44.00 111.00   0.50    8.80    --  106.38 -45.00 120.00  134
 22  ω    135.00 166.00   0.50    8.80    --  106.38  77.00 120.00   62
 23  ω    103.00 164.00   0.50    8.80    --  106.38  61.00 -30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228600000
_diffrn_orient_matrix_UB_12      -0.0961800000
_diffrn_orient_matrix_UB_13      0.0041373000
_diffrn_orient_matrix_UB_21      -0.0584911000
_diffrn_orient_matrix_UB_22      -0.0373094000
_diffrn_orient_matrix_UB_23      -0.0112409000
_diffrn_orient_matrix_UB_31      0.0093884000
_diffrn_orient_matrix_UB_32      0.0003623000
_diffrn_orient_matrix_UB_33      -0.0723506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2984
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0900
_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)+(0.1370P)²+26.5970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5860
_reflns_number_total             6937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05309k2.cif
_cod_data_source_block           as_mm_ptr
_cod_depositor_comments
'Adding full bibliography for 7127249--7127250.cif.'
_cod_database_code               7127249
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C94 H72 F10 N4'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
010f140e788d4f978f55bd6616495398b20002916b4
;
_diffrn_oxdiff_ac3_digest_hkl
;
01df7ff3e7324dfd594b6e290d05af7f99d8a5
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C5(H5), C6(H6), C20(H20), C19(H19), C15(H15), C16(H16),
 C29(H29), C17(H17), C1'(H1'), C21(H21), C1"(H1"), C31(H31), C2'(H2'), C23(H23),
  C2"(H2")
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C)
;
_olex2_submission_original_sample_id 2,3-biph-FD
_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 3.489
_oxdiff_exptl_absorpt_empirical_full_min 0.192
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.50289(7) 0.57256(13) 0.67697(9) 0.0307(4) Uani 1 1 d . . . . .
F5 F 0.42977(8) 0.28632(14) 0.62513(10) 0.0389(5) Uani 1 1 d . . . . .
F2 F 0.55905(8) 0.57130(15) 0.56964(9) 0.0382(5) Uani 1 1 d . . . . .
F3 F 0.55842(9) 0.42320(17) 0.49325(10) 0.0450(6) Uani 1 1 d . . . . .
F4 F 0.49334(10) 0.28211(16) 0.52229(10) 0.0473(6) Uani 1 1 d . . . . .
N2 N 0.38780(11) 0.3278(2) 0.78962(13) 0.0297(6) Uani 1 1 d . . . . .
H2 H 0.358837 0.360864 0.791068 0.036 Uiso 1 1 calc R . . . .
N1 N 0.37443(10) 0.51308(19) 0.79118(13) 0.0273(6) Uani 1 1 d . . . . .
H1 H 0.374693 0.474787 0.821753 0.033 Uiso 1 1 calc R . . . .
C7 C 0.40042(12) 0.5002(2) 0.73324(15) 0.0273(7) Uani 1 1 d . . . . .
C37 C 0.49814(12) 0.5004(2) 0.63989(15) 0.0273(7) Uani 1 1 d . . . . .
C36 C 0.46377(12) 0.4296(2) 0.65670(15) 0.0276(7) Uani 1 1 d . . . . .
C8 C 0.43223(12) 0.4270(2) 0.71615(16) 0.0273(7) Uani 1 1 d . . . . .
C9 C 0.43350(12) 0.3457(2) 0.75337(15) 0.0277(7) Uani 1 1 d . . . . .
C11 C 0.44785(13) 0.2147(2) 0.80735(16) 0.0297(7) Uani 1 1 d . . . . .
C4 C 0.34793(13) 0.5959(2) 0.79336(16) 0.0295(7) Uani 1 1 d . . . . .
C12 C 0.39515(13) 0.2500(2) 0.82287(16) 0.0284(7) Uani 1 1 d . . . . .
C5 C 0.35581(13) 0.6335(2) 0.73051(16) 0.0300(7) Uani 1 1 d . . . . .
H5 H 0.341394 0.687774 0.716257 0.036 Uiso 1 1 calc R . . . .
C38 C 0.52931(13) 0.4993(3) 0.58479(16) 0.0318(8) Uani 1 1 d . . . . .
C6 C 0.38709(13) 0.5781(2) 0.69611(16) 0.0290(7) Uani 1 1 d . . . . .
H6 H 0.398374 0.588566 0.654661 0.035 Uiso 1 1 calc R . . . .
C10 C 0.47204(13) 0.2783(2) 0.76261(16) 0.0283(7) Uani 1 1 d . . . . .
C41 C 0.46307(13) 0.3568(2) 0.61430(16) 0.0322(7) Uani 1 1 d . . . . .
C40 C 0.49490(15) 0.3532(3) 0.56098(16) 0.0349(8) Uani 1 1 d . . . . .
C3 C 0.32336(13) 0.6393(2) 0.84306(17) 0.0321(7) Uani 1 1 d . . . . .
C24A C 0.37658(14) 0.1389(2) 0.90140(16) 0.0332(8) Uani 1 1 d . . . . .
C39 C 0.52847(14) 0.4250(3) 0.54583(16) 0.0347(8) Uani 1 1 d . . . . .
C14 C 0.31425(13) 0.2829(2) 0.87785(16) 0.0313(7) Uani 1 1 d . . . . .
C2 C 0.32070(13) 0.6106(3) 0.91151(16) 0.0337(8) Uani 1 1 d . . . . .
C20 C 0.46385(14) 0.1381(2) 0.83942(17) 0.0341(8) Uani 1 1 d . . . . .
H20 H 0.497800 0.112144 0.830930 0.041 Uiso 1 1 calc R . . . .
C20A C 0.42925(14) 0.0989(2) 0.88486(18) 0.0349(8) Uani 1 1 d . . . . .
C18 C 0.29770(13) 0.4419(3) 0.90055(16) 0.0323(8) Uani 1 1 d . . . . .
C19 C 0.32811(13) 0.3637(3) 0.90796(16) 0.0325(8) Uani 1 1 d . . . . .
H19 H 0.359266 0.364973 0.934269 0.039 Uiso 1 1 calc R . . . .
C1 C 0.31415(13) 0.5234(3) 0.93616(17) 0.0346(8) Uani 1 1 d . . . . .
C13 C 0.36041(13) 0.2175(2) 0.86864(16) 0.0312(7) Uani 1 1 d . . . . .
C27 C 0.30769(14) 0.7349(3) 0.83114(17) 0.0331(8) Uani 1 1 d . . . . .
C24 C 0.34484(15) 0.0969(3) 0.94982(19) 0.0399(9) Uani 1 1 d . . . . .
C15 C 0.26521(14) 0.2806(3) 0.84245(17) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.254073 0.227740 0.822724 0.041 Uiso 1 1 calc R . . . .
C28 C 0.25154(14) 0.7600(3) 0.82791(17) 0.0359(8) Uani 1 1 d . . . . .
C16 C 0.23302(13) 0.3569(3) 0.83659(17) 0.0347(8) Uani 1 1 d . . . . .
H16 H 0.199607 0.353588 0.814429 0.042 Uiso 1 1 calc R . . . .
C29 C 0.23828(14) 0.8483(3) 0.82119(18) 0.0375(8) Uani 1 1 d . . . . .
H29 H 0.201248 0.864168 0.818319 0.045 Uiso 1 1 calc R . . . .
C17 C 0.24914(14) 0.4374(3) 0.86268(17) 0.0342(8) Uani 1 1 d . . . . .
H17 H 0.228177 0.488677 0.855434 0.041 Uiso 1 1 calc R . . . .
C1' C 0.32249(15) 0.5097(3) 1.00209(18) 0.0405(9) Uani 1 1 d . . . . .
H1' H 0.320754 0.451722 1.018120 0.049 Uiso 1 1 calc R . . . .
C21 C 0.44577(15) 0.0198(3) 0.91740(19) 0.0395(8) Uani 1 1 d . . . . .
H21 H 0.479448 -0.005832 0.907265 0.047 Uiso 1 1 calc R . . . .
C30 C 0.27827(16) 0.9165(3) 0.81842(19) 0.0403(9) Uani 1 1 d . . . . .
C1" C 0.33312(17) 0.5794(3) 1.04342(19) 0.0464(10) Uani 1 1 d . . . . .
H1" H 0.339264 0.568298 1.086498 0.056 Uiso 1 1 calc R . . . .
C31 C 0.33333(15) 0.8899(3) 0.82165(19) 0.0405(9) Uani 1 1 d . . . . .
H31 H 0.360665 0.933424 0.819785 0.049 Uiso 1 1 calc R . . . .
C22 C 0.41508(17) -0.0200(3) 0.9623(2) 0.0438(9) Uani 1 1 d . . . . .
C2' C 0.32838(15) 0.6807(3) 0.95565(19) 0.0401(9) Uani 1 1 d . . . . .
H2' H 0.329329 0.739281 0.940741 0.048 Uiso 1 1 calc R . . . .
C23 C 0.36368(16) 0.0206(3) 0.97827(18) 0.0428(9) Uani 1 1 d . . . . .
H23 H 0.342293 -0.006150 1.009315 0.051 Uiso 1 1 calc R . . . .
C2" C 0.33457(16) 0.6657(3) 1.02025(18) 0.0443(9) Uani 1 1 d . . . . .
H2" H 0.339681 0.713625 1.047968 0.053 Uiso 1 1 calc R . . . .
C34 C 0.26180(17) 1.0116(3) 0.8121(2) 0.0436(9) Uani 1 1 d . . . . .
H34A H 0.243894 1.020693 0.771540 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.293950 1.048939 0.815116 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.236895 1.026843 0.845450 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.34873(14) 0.8012(3) 0.82753(18) 0.0378(8) Uani 1 1 d . . . . .
C33 C 0.20692(14) 0.6901(3) 0.83197(19) 0.0401(9) Uani 1 1 d . . . . .
H33A H 0.212325 0.645667 0.799682 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.171580 0.717958 0.825687 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.208433 0.662300 0.873135 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.40936(15) 0.7785(3) 0.8323(2) 0.0455(10) Uani 1 1 d . . . . .
H35A H 0.415252 0.735045 0.865312 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.430019 0.831735 0.842064 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.421332 0.754448 0.792440 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.29028(17) 0.1359(3) 0.9699(2) 0.0493(10) Uani 1 1 d . . . . .
H26A H 0.295602 0.196608 0.983578 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.275829 0.101166 1.004287 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.264768 0.134553 0.934530 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.4315(2) -0.1047(3) 0.9961(2) 0.0560(11) Uani 1 1 d . . . . .
H25A H 0.469324 -0.118138 0.987457 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.408529 -0.153061 0.981427 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.427041 -0.097055 1.041114 0.084 Uiso 1 1 calc GR . . . .
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'
F F 0.0727 0.0534 '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'
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
_geom_angle_publ_flag
C9 N2 H2 124.8 . . ?
C12 N2 H2 124.8 . . ?
C12 N2 C9 110.3(3) . . ?
C7 N1 H1 124.3 . . ?
C7 N1 C4 111.4(3) . . ?
C4 N1 H1 124.3 . . ?
N1 C7 C6 105.2(3) . . ?
C8 C7 N1 126.5(3) . . ?
C8 C7 C6 128.3(3) . . ?
F1 C37 C36 120.7(3) . . ?
F1 C37 C38 116.9(3) . . ?
C38 C37 C36 122.4(3) . . ?
C37 C36 C8 123.6(3) . . ?
C37 C36 C41 115.3(3) . . ?
C41 C36 C8 121.0(3) . . ?
C7 C8 C36 119.7(3) . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 C36 118.3(3) . . ?
N2 C9 C8 116.8(3) . . ?
N2 C9 C10 109.1(3) . . ?
C10 C9 C8 134.1(3) . . ?
C12 C11 C10 106.1(3) . . ?
C20 C11 C12 116.2(3) . . ?
C20 C11 C10 137.5(3) . . ?
N1 C4 C5 104.3(3) . . ?
C3 C4 N1 130.5(3) . . ?
C3 C4 C5 125.0(3) . . ?
N2 C12 C11 107.9(3) . . ?
N2 C12 C13 125.5(3) . . ?
C13 C12 C11 126.2(3) . . ?
C4 C5 H5 125.2 . . ?
C6 C5 C4 109.6(3) . . ?
C6 C5 H5 125.2 . . ?
F2 C38 C37 119.4(3) . . ?
F2 C38 C39 120.6(3) . . ?
C39 C38 C37 119.9(3) . . ?
C7 C6 H6 125.3 . . ?
C5 C6 C7 109.4(3) . . ?
C5 C6 H6 125.3 . . ?
C9 C10 C11 106.6(3) . . ?
C9 C10 C10 125.2(2) . 2_656 ?
C10 C10 C11 127.9(3) 2_656 . ?
F5 C41 C36 119.9(3) . . ?
F5 C41 C40 117.0(3) . . ?
C40 C41 C36 123.1(3) . . ?
F4 C40 C41 121.1(3) . . ?
F4 C40 C39 119.0(3) . . ?
C41 C40 C39 119.8(3) . . ?
C4 C3 C2 128.2(3) . . ?
C4 C3 C27 115.8(3) . . ?
C27 C3 C2 114.7(3) . . ?
C13 C24A C20A 117.6(3) . . ?
C13 C24A C24 124.2(3) . . ?
C24 C24A C20A 118.2(3) . . ?
F3 C39 C38 120.3(3) . . ?
F3 C39 C40 120.3(3) . . ?
C38 C39 C40 119.3(3) . . ?
C19 C14 C13 116.4(3) . . ?
C15 C14 C19 117.4(3) . . ?
C15 C14 C13 123.2(3) . . ?
C1 C2 C3 128.4(3) . . ?
C2' C2 C3 114.3(3) . . ?
C2' C2 C1 117.3(3) . . ?
C11 C20 H20 119.7 . . ?
C11 C20 C20A 120.6(3) . . ?
C20A C20 H20 119.7 . . ?
C20 C20A C24A 121.6(3) . . ?
C20 C20A C21 120.4(3) . . ?
C21 C20A C24A 117.9(3) . . ?
C19 C18 C1 119.8(3) . . ?
C19 C18 C17 117.4(3) . . ?
C17 C18 C1 122.6(3) . . ?
C14 C19 H19 118.3 . . ?
C18 C19 C14 123.4(3) . . ?
C18 C19 H19 118.3 . . ?
C2 C1 C18 127.2(3) . . ?
C2 C1 C1' 118.6(3) . . ?
C1' C1 C18 114.2(3) . . ?
C12 C13 C24A 117.7(3) . . ?
C12 C13 C14 109.1(3) . . ?
C24A C13 C14 132.8(3) . . ?
C28 C27 C3 120.2(3) . . ?
C32 C27 C3 120.1(3) . . ?
C32 C27 C28 119.5(3) . . ?
C24A C24 C26 120.8(4) . . ?
C23 C24 C24A 119.9(4) . . ?
C23 C24 C26 119.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C27 C28 C33 120.4(3) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 C33 120.5(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(3) . . ?
C30 C29 H29 118.6 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C1 C1' H1' 118.9 . . ?
C1" C1' C1 122.1(4) . . ?
C1" C1' H1' 118.9 . . ?
C20A C21 H21 118.4 . . ?
C22 C21 C20A 123.3(4) . . ?
C22 C21 H21 118.4 . . ?
C29 C30 C34 120.8(3) . . ?
C31 C30 C29 116.9(4) . . ?
C31 C30 C34 122.3(4) . . ?
C1' C1" H1" 120.4 . . ?
C1' C1" C2" 119.3(4) . . ?
C2" C1" H1" 120.4 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 C25 123.9(4) . . ?
C23 C22 C25 118.1(4) . . ?
C2 C2' H2' 118.7 . . ?
C2" C2' C2 122.5(4) . . ?
C2" C2' H2' 118.7 . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C1" C2" C2' 119.7(4) . . ?
C1" C2" H2" 120.2 . . ?
C2' C2" H2" 120.2 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C32 C35 121.8(3) . . ?
C31 C32 C27 119.3(3) . . ?
C31 C32 C35 118.8(3) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C37 1.334(4) . ?
F5 C41 1.348(4) . ?
F2 C38 1.336(4) . ?
F3 C39 1.332(4) . ?
F4 C40 1.337(4) . ?
N2 H2 0.8600 . ?
N2 C9 1.381(4) . ?
N2 C12 1.366(4) . ?
N1 H1 0.8600 . ?
N1 C7 1.393(4) . ?
N1 C4 1.395(4) . ?
C7 C8 1.389(5) . ?
C7 C6 1.435(5) . ?
C37 C36 1.396(5) . ?
C37 C38 1.393(5) . ?
C36 C8 1.475(4) . ?
C36 C41 1.406(5) . ?
C8 C9 1.444(5) . ?
C9 C10 1.386(5) . ?
C11 C12 1.425(4) . ?
C11 C10 1.465(5) . ?
C11 C20 1.381(5) . ?
C4 C5 1.451(5) . ?
C4 C3 1.373(5) . ?
C12 C13 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.342(5) . ?
C38 C39 1.380(5) . ?
C6 H6 0.9300 . ?
C10 C10 1.464(6) 2_656 ?
C41 C40 1.371(5) . ?
C40 C39 1.387(5) . ?
C3 C2 1.503(5) . ?
C3 C27 1.496(5) . ?
C24A C20A 1.457(5) . ?
C24A C13 1.414(5) . ?
C24A C24 1.431(5) . ?
C14 C19 1.400(5) . ?
C14 C13 1.501(5) . ?
C14 C15 1.394(5) . ?
C2 C1 1.412(6) . ?
C2 C2' 1.409(5) . ?
C20 H20 0.9300 . ?
C20 C20A 1.409(5) . ?
C20A C21 1.419(5) . ?
C18 C19 1.389(5) . ?
C18 C1 1.480(5) . ?
C18 C17 1.413(5) . ?
C19 H19 0.9300 . ?
C1 C1' 1.412(5) . ?
C27 C28 1.414(5) . ?
C27 C32 1.407(5) . ?
C24 C23 1.362(6) . ?
C24 C26 1.512(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C28 C29 1.364(6) . ?
C28 C33 1.507(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.408(6) . ?
C17 H17 0.9300 . ?
C1' H1' 0.9300 . ?
C1' C1" 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(6) . ?
C30 C31 1.394(5) . ?
C30 C34 1.481(5) . ?
C1" H1" 0.9300 . ?
C1" C2" 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C22 C23 1.431(6) . ?
C22 C25 1.502(6) . ?
C2' H2' 0.9300 . ?
C2' C2" 1.382(6) . ?
C23 H23 0.9300 . ?
C2" H2" 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 C35 1.511(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.377 0.750 336.2 86.5 ?
2 0.000 0.623 0.250 336.2 86.5 ?
3 0.211 0.360 0.495 10.2 0.0 ?
4 0.211 0.640 -0.005 10.2 0.0 ?
5 0.289 0.140 0.505 10.2 0.0 ?
6 0.289 0.860 0.005 10.2 0.0 ?
7 0.500 0.123 0.250 336.2 86.0 ?
8 0.500 0.877 0.750 336.2 85.9 ?
9 0.711 0.140 -0.005 10.2 0.0 ?
10 0.711 0.860 0.495 10.2 0.0 ?
11 0.789 0.360 0.005 10.2 0.0 ?
12 0.789 0.640 0.505 10.2 0.0 ?
