#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:01:13 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704445.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_7704445
loop_
_publ_author_name
'Picci, Giacomo'
'Bazzicalupi, Carla'
'Coles, Simon J.'
'Gratteri, Paola'
'Isaia, Francesco'
'Lippolis, Vito'
'Montis, Riccardo'
'Murgia, Sergio'
'Nocentini, Alessio'
'Orton, James B.'
'Caltagirone, Claudia'
_publ_section_title
;
 Halogenated isophthalamides and dipicolineamides: the role of the halogen
 substituents in the anion binding properties.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9231
_journal_page_last               9238
_journal_paper_doi               10.1039/d0dt01492c
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C19 H3 F10 N3 O2, 2(C16 H36 N), H2 O, 0.25[(OH2)], 0.5[(OH2)]'
_chemical_formula_sum            'C51 H78.5 F10 N5 O3.75'
_chemical_formula_weight         1011.68
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   40.29774(8)
_cell_length_b                   40.29774(8)
_cell_length_c                   17.08786(4)
_cell_measurement_reflns_used    250068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.1690
_cell_measurement_theta_min      2.8400
_cell_volume                     24031.43(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  94.00   0.50    0.70    --    5.00  59.00  90.00  160
  2  ω    -13.00  38.00   0.50    0.70    --    5.00   5.00-116.00  102
  3  ω    -83.00 -58.00   0.50    0.70    --    5.00  59.00  90.00   50
  4  ω    -77.00 -52.00   0.50    0.70    --  -52.30   5.00-116.00   50
  5  ω     -3.00  37.00   0.50    0.70    --  -52.30  59.00  90.00   80
  6  ω   -133.00-107.00   0.50    0.70    --  -52.30  49.00 150.00   52
  7  ω    -11.00  36.00   0.50    0.70    --  -52.30  49.00-180.00   94
  8  ω    -34.00  37.00   0.50    0.70    --  -52.30  59.00 150.00  142
  9  ω   -142.00-112.00   0.50    0.70    --  -52.30  59.00 150.00   60
 10  ω     11.00  37.00   0.50    0.70    --  -52.30  49.00 150.00   52
 11  ω   -124.00 -80.00   0.50    1.00    --  -90.00   5.00-116.00   88
 12  ω   -173.00-146.00   0.50    1.00    --  -90.00   5.00-116.00   54
 13  ω   -121.00 -37.00   0.50    1.00    --  -90.00  56.00 105.63  168
 14  ω   -167.00-142.00   0.50    1.00    --  -90.00  58.00-161.36   50
 15  ω    -27.00  -1.00   0.50    1.00    --  -90.00  59.00-177.76   52
 16  ω    -31.00  -1.00   0.50    1.00    --  -90.00  56.00 105.63   60
 17  ω    -50.00  -1.00   0.50    1.00    --  -90.00  58.00 151.15   98
 18  ω    -28.00  -1.00   0.50    1.00    --  -90.00  59.00 165.54   54
 19  ω   -123.00 -97.00   0.50    1.00    --  -90.00  59.00 119.86   52
 20  ω    -98.00 -55.00   0.50    1.00    --  -90.00  59.00 165.54   86
 21  ω    -85.00 -59.00   0.50    1.00    --  -90.00  59.00 145.85   52
 22  ω    -27.00  -1.00   0.50    1.00    --  -90.00  59.00 127.14   52
 23  ω   -142.00  -2.00   0.50    1.00    --  -90.00  59.00 178.62  280
 24  ω    -27.00  -1.00   0.50    1.00    --  -90.00  59.00 145.85   52
 25  ω    -90.00 -32.00   0.50    1.00    --  -90.00  59.00 127.14  116
 26  ω   -179.00-131.00   0.50    1.00    --  -90.00  59.00  40.35   96
 27  ω   -153.00  -2.00   0.50    1.00    --  -90.00  58.00 136.24  302
 28  ω    -26.00  -1.00   0.50    1.00    --  -90.00  59.00-169.42   50
 29  ω    -27.00  -1.00   0.50    1.00    --  -90.00  58.00-161.36   52
 30  ω    -35.00  -1.00   0.50    1.00    --  -90.00  59.00 105.97   68
 31  ω   -135.00  -3.00   0.50    1.00    --  -90.00  57.00 157.73  264
 32  ω    -29.00  -3.00   0.50    1.00    --  -90.00  59.00 133.49   52
 33  ω   -147.00  -1.00   0.50    1.00    --  -90.00  57.00-165.93  292
 34  ω    -89.00 -50.00   0.50    1.00    --  -90.00  59.00-169.42   78
 35  ω   -179.00 -34.00   0.50    1.00    --  -90.00  59.00  93.58  290
 36  ω    -26.00  -1.00   0.50    1.00    --  -90.00  59.00 121.81   50
 37  ω    -27.00  -2.00   0.50    1.00    --  -90.00  57.00 166.76   50
 38  ω    -70.00  -1.00   0.50    1.00    --  -90.00  59.00 119.86  138
 39  ω   -165.00-128.00   0.50    1.00    --  -90.00  59.00 119.86   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368378000
_diffrn_orient_matrix_UB_12      -0.0024441000
_diffrn_orient_matrix_UB_13      -0.0070775000
_diffrn_orient_matrix_UB_21      -0.0240162000
_diffrn_orient_matrix_UB_22      -0.0440474000
_diffrn_orient_matrix_UB_23      0.0037625000
_diffrn_orient_matrix_UB_31      -0.0039286000
_diffrn_orient_matrix_UB_32      -0.0016736000
_diffrn_orient_matrix_UB_33      -0.0897749000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            396162
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             9711
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and diethyl ether  by solvent layering'
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2013
_refine_ls_number_reflns         28906
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0285
_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)+(0.0541P)²+2.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                28518
_reflns_number_total             28906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01492c2.cif
_cod_data_source_block           2019ncs0117
_cod_depositor_comments
'Adding full bibliography for 7704441--7704445.cif.'
_cod_original_cell_volume        24031.42(11)
_cod_original_formula_sum        'C51 H78.50 F10 N5 O3.75'
_cod_database_code               7704445
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C51 H78.5 F10 N5 O3.75'
_chemical_oxdiff_usercomment     MF058_F
_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.
;
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.740
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(5)
 0.50(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Rigid body (RIGU) restrains
 C27A, C28A, C29A, C30A, C31A, C32A, F21A, F22A, F24A, F25A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C23, C27A, C27B, C28B, C29B, C30B, C31B, C32B, F21A, F21B, F22A, F22B, F23A,
 F23B, F24A, F24B, F25A, F25B, N5A, N5B, O3A, O3B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(F21B)=
 Sof(F22B)=Sof(F23B)=Sof(F24B)=Sof(F25B)=Sof(N5B)=Sof(O3B)=1-FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(F21A)=
 Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(N5A)=Sof(O3A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B),
  C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C82(H82A,
 H82B), C83(H83A,H83B), C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B),
  C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C102(H10F,H10G), C103(H10H,H10I), C104(H10J,H10K), C106(H10O,H10P),
 C107(H10Q,H10R), C108(H10S,H10T), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C114(H11J,H11K), C115(H11L,H11M), C116(H11N,H11O), C118(H11S,H11T),
 C119(H11U,H11V), C120(H12A,H12B), C122(H12F,H12G), C123(H12H,H12I), C124(H12J,
 H12K), C126(H12O,H12P), C127(H12Q,H12R), C128(H12S,H12T), C130(H13A,H13B),
 C131(H13C,H13D), C132(H13E,H13F), C134(H13J,H13K), C135(H13L,H13M), C136(H13N,
 H13O), C138(H13S,H13T), C139(H13U,H13V), C140(H14A,H14B), C142(H14F,H14G),
 C143(H14H,H14I), C144(H14J,H14K), C146(H14O,H14P), C147(H14Q,H14R), C148(H14S,
 H14T), C150(H15A,H15B), C151(H15C,H15D), C152(H15E,H15F)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C20(H20), C21(H21), C24(H24), C39(H39), C40(H40),
 C43(H43)
5.c Fitted hexagon refined as free rotating group:
 C27B(C28B,C29B,C30B,C31B,C32B)
5.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C73(H73A,H73B,
 H73C), C77(H77A,H77B,H77C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C89(H89A,
 H89B,H89C), C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C101(H10C,H10D,H10E),
 C105(H10L,H10M,H10N), C109(H10U,H10V,H10W), C113(H11G,H11H,H11I), C117(H11P,
 H11Q,H11R), C121(H12C,H12D,H12E), C125(H12L,H12M,H12N), C129(H12U,H12V,H12W),
 C133(H13G,H13H,H13I), C137(H13P,H13Q,H13R), C141(H14C,H14D,H14E), C145(H14L,
 H14M,H14N), C149(H14U,H14V,H14W), C153(H15G,H15H,H15I)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 42 electrons were found in a volume of 1092Å^3 in 2 voids per unit cell.
This is consistent with the presence of 0.25[H2O] and 0.75[H2O] per Asymmetric Unit which account for 40 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.24
_smtbx_masks_void_truncation_radius 1.1
_olex2_date_sample_data_collection 2019-04-13
_olex2_date_sample_submission    2019-02-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id MF058_F
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
C1 C 0.05354(7) 0.10380(6) 0.49023(14) 0.0380(5) Uani 1 1 d . . . . .
H1 H 0.041429 0.076811 0.483722 0.046 Uiso 1 1 calc R U . . .
C2 C 0.08676(6) 0.12314(6) 0.53443(13) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.098003 0.109715 0.557772 0.040 Uiso 1 1 calc R U . . .
C3 C 0.10325(6) 0.16252(6) 0.54389(12) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.13901(6) 0.18398(6) 0.59427(12) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.03824(6) 0.12431(6) 0.45570(13) 0.0327(4) Uani 1 1 d . . . . .
H5 H 0.015507 0.111682 0.425250 0.039 Uiso 1 1 calc R U . . .
C6 C 0.05690(6) 0.16379(6) 0.46661(11) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.04284(6) 0.18726(6) 0.42289(12) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.18482(6) 0.24270(6) 0.64429(12) 0.0260(4) Uani 1 1 d . . . . .
C9 C 0.22047(6) 0.24587(6) 0.62867(12) 0.0266(4) Uani 1 1 d . . . . .
C10 C 0.25334(6) 0.27028(6) 0.66997(12) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.25227(6) 0.29274(6) 0.72941(12) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.21780(6) 0.29106(6) 0.74586(12) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.18533(5) 0.26649(6) 0.70370(12) 0.0271(4) Uani 1 1 d . . . . .
C14 C 0.04570(6) 0.24532(6) 0.40577(12) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.02128(5) 0.25868(6) 0.42962(11) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.01695(5) 0.28568(6) 0.38763(12) 0.0279(4) Uani 1 1 d . . . . .
C17 C 0.03657(6) 0.30000(6) 0.31882(12) 0.0279(4) Uani 1 1 d . . . . .
C18 C 0.06063(6) 0.28736(6) 0.29304(12) 0.0318(4) Uani 1 1 d . . . . .
C19 C 0.06473(6) 0.26066(6) 0.33586(13) 0.0305(4) Uani 1 1 d . . . . .
F1 F 0.22394(3) 0.22574(4) 0.56968(7) 0.0327(3) Uani 1 1 d . . . . .
F2 F 0.28659(3) 0.27198(4) 0.65161(8) 0.0348(3) Uani 1 1 d . . . . .
F3 F 0.28349(3) 0.31616(4) 0.77081(8) 0.0356(3) Uani 1 1 d . . . . .
F4 F 0.21592(3) 0.31329(4) 0.80194(8) 0.0370(3) Uani 1 1 d . . . . .
F5 F 0.15258(3) 0.26615(4) 0.72267(8) 0.0354(3) Uani 1 1 d . . . . .
F6 F 0.00085(3) 0.24488(3) 0.49584(7) 0.0321(3) Uani 1 1 d . . . . .
F7 F -0.00683(3) 0.29750(4) 0.41430(7) 0.0336(3) Uani 1 1 d . . . . .
F8 F 0.03280(4) 0.32601(4) 0.27634(7) 0.0348(3) Uani 1 1 d . . . . .
F9 F 0.08024(4) 0.30112(4) 0.22576(8) 0.0467(3) Uani 1 1 d . . . . .
F10 F 0.08916(4) 0.24960(4) 0.30813(8) 0.0428(3) Uani 1 1 d . . . . .
N1 N 0.08842(5) 0.18266(5) 0.51098(10) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.15172(5) 0.22113(5) 0.60077(10) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.05305(5) 0.22131(5) 0.45271(10) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.15174(4) 0.16471(4) 0.62664(9) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.02318(5) 0.17226(4) 0.36273(9) 0.0370(3) Uani 1 1 d . . . . .
C20 C 0.27788(7) 0.56442(6) 0.05296(15) 0.0408(5) Uani 1 1 d . . . . .
H20 H 0.290881 0.591525 0.057926 0.049 Uiso 1 1 calc R U . . .
C21 C 0.29254(6) 0.54335(6) 0.08775(14) 0.0354(5) Uani 1 1 d . . . . .
H21 H 0.315716 0.555779 0.116834 0.042 Uiso 1 1 calc R U . . .
C22 C 0.27270(6) 0.50368(6) 0.07929(11) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.28646(5) 0.47989(6) 0.12305(11) 0.0263(3) Uani 1 1 d . . . . .
C24 C 0.24404(6) 0.54542(6) 0.01093(13) 0.0346(4) Uani 1 1 d . . . . .
H24 H 0.233099 0.559142 -0.012364 0.041 Uiso 1 1 calc R U . . .
C25 C 0.22639(6) 0.50571(6) 0.00353(11) 0.0264(4) Uani 1 1 d . . . . .
C26 C 0.19014(6) 0.48461(6) -0.04562(12) 0.0272(4) Uani 1 1 d . . . . .
C27A C 0.28140(10) 0.42149(10) 0.1432(2) 0.0253(5) Uani 0.722(8) 1 d . . P A 1
C27B C 0.2739(2) 0.4175(2) 0.1543(5) 0.0258(9) Uani 0.278(8) 1 d G . P A 2
C28B C 0.2502(2) 0.3946(2) 0.2142(5) 0.0301(13) Uani 0.278(8) 1 d G . P A 2
C29B C 0.2575(3) 0.3682(3) 0.2510(5) 0.0298(15) Uani 0.278(8) 1 d G . P A 2
C30B C 0.2887(3) 0.3647(3) 0.2278(6) 0.0240(15) Uani 0.278(8) 1 d G . P A 2
C31B C 0.3124(3) 0.3875(3) 0.1678(7) 0.0335(17) Uani 0.278(8) 1 d G . P A 2
C32B C 0.3050(3) 0.4139(3) 0.1310(5) 0.0276(14) Uani 0.278(8) 1 d G . P A 2
C28A C 0.26100(13) 0.40525(12) 0.2119(2) 0.0335(7) Uani 0.722(8) 1 d . . P A 1
C29A C 0.26478(13) 0.37853(13) 0.2562(2) 0.0341(8) Uani 0.722(8) 1 d . . P A 1
C30A C 0.28978(16) 0.36651(16) 0.2337(3) 0.0287(8) Uani 0.722(8) 1 d . . P A 1
C31A C 0.31058(12) 0.38155(12) 0.1653(3) 0.0263(6) Uani 0.722(8) 1 d . . P A 1
C32A C 0.30657(11) 0.40850(12) 0.1231(2) 0.0259(6) Uani 0.722(8) 1 d . . P A 1
C33 C 0.14316(6) 0.42581(5) -0.09352(11) 0.0265(4) Uani 1 1 d . . . . .
C34 C 0.10782(6) 0.42249(6) -0.07721(11) 0.0275(4) Uani 1 1 d . . . . .
C35 C 0.07451(6) 0.39785(6) -0.11686(12) 0.0283(4) Uani 1 1 d . . . . .
C36 C 0.07547(6) 0.37510(6) -0.17666(12) 0.0292(4) Uani 1 1 d . . . . .
C37 C 0.10976(6) 0.37718(6) -0.19348(12) 0.0295(4) Uani 1 1 d . . . . .
C38 C 0.14238(6) 0.40178(6) -0.15309(12) 0.0284(4) Uani 1 1 d . . . . .
F21A F 0.23610(12) 0.41564(13) 0.23802(14) 0.0518(8) Uani 0.722(8) 1 d . . P A
1
F21B F 0.2200(2) 0.3976(3) 0.2332(4) 0.0432(14) Uani 0.278(8) 1 d . . P A 2
F22A F 0.24438(12) 0.36378(13) 0.32170(17) 0.0542(9) Uani 0.722(8) 1 d . . P A
1
F22B F 0.2330(2) 0.3470(3) 0.3077(4) 0.0456(17) Uani 0.278(8) 1 d . . P A 2
F23A F 0.2933(3) 0.3397(2) 0.2743(5) 0.0313(9) Uani 0.722(8) 1 d . . P A 1
F23B F 0.2957(8) 0.3424(7) 0.2706(17) 0.042(2) Uani 0.278(8) 1 d . . P A 2
F24A F 0.33524(9) 0.37072(10) 0.1391(2) 0.0357(6) Uani 0.722(8) 1 d . . P A 1
F24B F 0.3419(2) 0.3828(3) 0.1519(6) 0.0408(18) Uani 0.278(8) 1 d . . P A 2
F25A F 0.32825(7) 0.42355(9) 0.05771(16) 0.0341(6) Uani 0.722(8) 1 d . . P A 1
F25B F 0.3293(2) 0.4343(2) 0.0764(5) 0.0366(15) Uani 0.278(8) 1 d . . P A 2
F26 F 0.10482(3) 0.44296(4) -0.01791(7) 0.0343(3) Uani 1 1 d . . . . .
F27 F 0.04132(3) 0.39588(4) -0.09748(8) 0.0374(3) Uani 1 1 d . . . . .
F28 F 0.04380(3) 0.35113(4) -0.21654(8) 0.0353(3) Uani 1 1 d . . . . .
F29 F 0.11125(3) 0.35455(4) -0.25028(7) 0.0377(3) Uani 1 1 d . . . . .
F30 F 0.17507(3) 0.40231(4) -0.17342(7) 0.0360(3) Uani 1 1 d . . . . .
N4 N 0.24039(5) 0.48516(5) 0.03711(10) 0.0251(3) Uani 1 1 d . . . . .
N5A N 0.27407(10) 0.44545(9) 0.0968(2) 0.0288(6) Uani 0.722(8) 1 d . . P A 1
N5B N 0.2641(3) 0.4413(2) 0.1105(5) 0.0280(7) Uani 0.278(8) 1 d . . P A 2
N6 N 0.17665(5) 0.44721(5) -0.05076(10) 0.0287(3) Uani 1 1 d . . . . .
O3A O 0.30754(10) 0.49574(10) 0.1824(2) 0.0370(7) Uani 0.722(8) 1 d . . P A 1
O3B O 0.3166(2) 0.4960(3) 0.1591(6) 0.0332(17) Uani 0.278(8) 1 d . . P A 2
O4 O 0.17765(4) 0.50416(4) -0.07763(9) 0.0365(3) Uani 1 1 d . . . . .
C39 C 0.38753(7) 0.61747(7) 0.55179(15) 0.0395(5) Uani 1 1 d . . . . .
H39 H 0.376496 0.633379 0.557139 0.047 Uiso 1 1 calc R U . . .
C40 C 0.37047(6) 0.58168(6) 0.58650(13) 0.0355(5) Uani 1 1 d . . . . .
H40 H 0.347648 0.572651 0.616259 0.043 Uiso 1 1 calc R U . . .
C41 C 0.38749(6) 0.55908(6) 0.57691(11) 0.0272(4) Uani 1 1 d . . . . .
C42 C 0.37147(5) 0.52151(6) 0.62107(12) 0.0271(4) Uani 1 1 d . . . . .
C43 C 0.42104(6) 0.62986(6) 0.50897(13) 0.0345(4) Uani 1 1 d . . . . .
H43 H 0.433591 0.654558 0.485593 0.041 Uiso 1 1 calc R U . . .
C44 C 0.43578(6) 0.60539(6) 0.50110(11) 0.0267(4) Uani 1 1 d . . . . .
C45 C 0.47177(6) 0.61815(6) 0.45226(11) 0.0267(4) Uani 1 1 d . . . . .
C46 C 0.37252(6) 0.46543(6) 0.63963(12) 0.0274(4) Uani 1 1 d . . . . .
C47 C 0.34746(5) 0.42775(6) 0.61733(11) 0.0268(4) Uani 1 1 d . . . . .
C48 C 0.34252(5) 0.39621(5) 0.65981(12) 0.0272(4) Uani 1 1 d . . . . .
C49 C 0.36271(6) 0.40150(6) 0.72803(12) 0.0277(4) Uani 1 1 d . . . . .
C50 C 0.38763(6) 0.43841(6) 0.75268(12) 0.0312(4) Uani 1 1 d . . . . .
C51 C 0.39186(6) 0.46921(6) 0.70962(13) 0.0311(4) Uani 1 1 d . . . . .
C52 C 0.51721(5) 0.60381(6) 0.40704(11) 0.0268(4) Uani 1 1 d . . . . .
C53 C 0.55307(6) 0.63589(6) 0.42139(12) 0.0279(4) Uani 1 1 d . . . . .
C54 C 0.58558(5) 0.64361(6) 0.38043(12) 0.0285(4) Uani 1 1 d . . . . .
C55 C 0.58402(6) 0.61940(6) 0.32175(12) 0.0291(4) Uani 1 1 d . . . . .
C56 C 0.54945(6) 0.58690(6) 0.30682(12) 0.0301(4) Uani 1 1 d . . . . .
C57 C 0.51732(6) 0.57960(6) 0.34866(12) 0.0285(4) Uani 1 1 d . . . . .
F31 F 0.41700(4) 0.50440(3) 0.73603(8) 0.0412(3) Uani 1 1 d . . . . .
F32 F 0.40796(4) 0.44419(4) 0.81863(8) 0.0444(3) Uani 1 1 d . . . . .
F33 F 0.35906(3) 0.37176(3) 0.77004(7) 0.0335(3) Uani 1 1 d . . . . .
F34 F 0.31782(3) 0.36067(3) 0.63395(7) 0.0337(3) Uani 1 1 d . . . . .
F35 F 0.32669(3) 0.42090(3) 0.55096(7) 0.0332(3) Uani 1 1 d . . . . .
F36 F 0.55681(3) 0.66020(3) 0.47958(7) 0.0336(3) Uani 1 1 d . . . . .
F37 F 0.61929(3) 0.67516(4) 0.39804(8) 0.0376(3) Uani 1 1 d . . . . .
F38 F 0.61517(3) 0.62703(4) 0.27969(8) 0.0359(3) Uani 1 1 d . . . . .
F39 F 0.54743(4) 0.56220(4) 0.25110(8) 0.0394(3) Uani 1 1 d . . . . .
F40 F 0.48434(3) 0.54767(4) 0.33016(8) 0.0386(3) Uani 1 1 d . . . . .
N7 N 0.41929(5) 0.57049(5) 0.53427(10) 0.0258(3) Uani 1 1 d . . . . .
N8 N 0.38074(5) 0.49676(5) 0.59218(10) 0.0292(3) Uani 1 1 d . . . . .
N9 N 0.48409(5) 0.59326(5) 0.44995(10) 0.0283(3) Uani 1 1 d . . . . .
O5 O 0.35135(5) 0.51741(4) 0.68065(9) 0.0383(3) Uani 1 1 d . . . . .
O6 O 0.48547(4) 0.64983(4) 0.41815(9) 0.0359(3) Uani 1 1 d . . . . .
C58 C 0.06239(6) 0.25116(6) 0.64931(11) 0.0279(4) Uani 1 1 d . . . . .
H58A H 0.090318 0.264378 0.659260 0.033 Uiso 1 1 calc R U . . .
H58B H 0.057939 0.239383 0.596704 0.033 Uiso 1 1 calc R U . . .
C59 C 0.04997(6) 0.28103(6) 0.64785(12) 0.0305(4) Uani 1 1 d . . . . .
H59A H 0.052857 0.292269 0.700658 0.037 Uiso 1 1 calc R U . . .
H59B H 0.022658 0.268886 0.632632 0.037 Uiso 1 1 calc R U . . .
C60 C 0.07461(6) 0.31252(6) 0.58925(13) 0.0332(4) Uani 1 1 d . . . . .
H60A H 0.101373 0.326640 0.608387 0.040 Uiso 1 1 calc R U . . .
H60B H 0.074505 0.300659 0.538447 0.040 Uiso 1 1 calc R U . . .
C61 C 0.06012(7) 0.34059(7) 0.57723(14) 0.0395(5) Uani 1 1 d . . . . .
H61A H 0.076818 0.360478 0.540002 0.059 Uiso 1 1 calc R U . . .
H61B H 0.060303 0.352486 0.627368 0.059 Uiso 1 1 calc R U . . .
H61C H 0.033934 0.326857 0.556591 0.059 Uiso 1 1 calc R U . . .
C62 C 0.04520(6) 0.23511(6) 0.79165(11) 0.0273(4) Uani 1 1 d . . . . .
H62A H 0.030940 0.249215 0.792357 0.033 Uiso 1 1 calc R U . . .
H62B H 0.032240 0.213352 0.828509 0.033 Uiso 1 1 calc R U . . .
C63 C 0.08554(6) 0.26164(6) 0.82134(12) 0.0289(4) Uani 1 1 d . . . . .
H63A H 0.100847 0.280053 0.779676 0.035 Uiso 1 1 calc R U . . .
H63B H 0.097917 0.246449 0.834594 0.035 Uiso 1 1 calc R U . . .
C64 C 0.08477(6) 0.28358(6) 0.89382(12) 0.0323(4) Uani 1 1 d . . . . .
H64A H 0.072617 0.298929 0.880133 0.039 Uiso 1 1 calc R U . . .
H64B H 0.068998 0.265045 0.934910 0.039 Uiso 1 1 calc R U . . .
C65 C 0.12478(7) 0.31004(7) 0.92586(15) 0.0428(5) Uani 1 1 d . . . . .
H65A H 0.141396 0.326286 0.883585 0.064 Uiso 1 1 calc R U . . .
H65B H 0.135274 0.294669 0.947457 0.064 Uiso 1 1 calc R U . . .
H65C H 0.123437 0.326196 0.967168 0.064 Uiso 1 1 calc R U . . .
C66 C 0.06214(6) 0.19533(6) 0.70522(12) 0.0283(4) Uani 1 1 d . . . . .
H66A H 0.089913 0.212481 0.714199 0.034 Uiso 1 1 calc R U . . .
H66B H 0.058998 0.184911 0.651552 0.034 Uiso 1 1 calc R U . . .
C67 C 0.04766(6) 0.16217(6) 0.76289(13) 0.0309(4) Uani 1 1 d . . . . .
H67A H 0.019360 0.146815 0.760175 0.037 Uiso 1 1 calc R U . . .
H67B H 0.054880 0.172329 0.816751 0.037 Uiso 1 1 calc R U . . .
C68 C 0.06466(6) 0.13670(6) 0.74428(14) 0.0357(5) Uani 1 1 d . . . . .
H68A H 0.092938 0.152626 0.742405 0.043 Uiso 1 1 calc R U . . .
H68B H 0.055688 0.124986 0.692024 0.043 Uiso 1 1 calc R U . . .
C69 C 0.05337(7) 0.10504(7) 0.80499(16) 0.0429(5) Uani 1 1 d . . . . .
H69A H 0.064599 0.089207 0.790718 0.064 Uiso 1 1 calc R U . . .
H69B H 0.025392 0.089059 0.806658 0.064 Uiso 1 1 calc R U . . .
H69C H 0.062858 0.116537 0.856563 0.064 Uiso 1 1 calc R U . . .
C70 C 0.00002(5) 0.19497(6) 0.69164(12) 0.0284(4) Uani 1 1 d . . . . .
H70A H -0.012611 0.177380 0.736186 0.034 Uiso 1 1 calc R U . . .
H70B H -0.010809 0.212215 0.688146 0.034 Uiso 1 1 calc R U . . .
C71 C -0.01009(6) 0.17135(6) 0.61713(13) 0.0321(4) Uani 1 1 d . . . . .
H71A H -0.005530 0.149587 0.624545 0.038 Uiso 1 1 calc R U . . .
H71B H 0.006403 0.187375 0.573701 0.038 Uiso 1 1 calc R U . . .
C72 C -0.05228(6) 0.15624(7) 0.59667(15) 0.0409(5) Uani 1 1 d . . . . .
H72A H -0.056576 0.178169 0.589125 0.049 Uiso 1 1 calc R U . . .
H72B H -0.068542 0.140716 0.640827 0.049 Uiso 1 1 calc R U . . .
C73 C -0.06422(9) 0.13169(8) 0.52225(18) 0.0564(7) Uani 1 1 d . . . . .
H73A H -0.047655 0.146721 0.478751 0.085 Uiso 1 1 calc R U . . .
H73B H -0.090913 0.123676 0.509649 0.085 Uiso 1 1 calc R U . . .
H73C H -0.061712 0.108997 0.530775 0.085 Uiso 1 1 calc R U . . .
N10 N 0.04254(5) 0.21908(5) 0.70949(10) 0.0262(3) Uani 1 1 d . . . . .
C74 C 0.17835(6) 0.23575(6) 0.23357(12) 0.0284(4) Uani 1 1 d . . . . .
H74A H 0.206636 0.251379 0.236126 0.034 Uiso 1 1 calc R U . . .
H74B H 0.171797 0.217959 0.188783 0.034 Uiso 1 1 calc R U . . .
C75 C 0.16253(6) 0.26223(6) 0.21749(13) 0.0330(4) Uani 1 1 d . . . . .
H75A H 0.167237 0.279004 0.263399 0.040 Uiso 1 1 calc R U . . .
H75B H 0.134489 0.246788 0.209351 0.040 Uiso 1 1 calc R U . . .
C76 C 0.18125(7) 0.28692(7) 0.14519(13) 0.0363(5) Uani 1 1 d . . . . .
H76A H 0.209352 0.301885 0.152824 0.044 Uiso 1 1 calc R U . . .
H76B H 0.176020 0.270146 0.099053 0.044 Uiso 1 1 calc R U . . .
C77 C 0.16611(8) 0.31415(8) 0.13009(17) 0.0491(6) Uani 1 1 d . . . . .
H77A H 0.178922 0.329943 0.084106 0.074 Uiso 1 1 calc R U . . .
H77B H 0.171209 0.330720 0.175775 0.074 Uiso 1 1 calc R U . . .
H77C H 0.138432 0.299335 0.120648 0.074 Uiso 1 1 calc R U . . .
C78 C 0.17326(6) 0.23796(6) 0.37996(12) 0.0269(4) Uani 1 1 d . . . . .
H78A H 0.160187 0.253085 0.374150 0.032 Uiso 1 1 calc R U . . .
H78B H 0.162359 0.221473 0.426683 0.032 Uiso 1 1 calc R U . . .
C79 C 0.21552(6) 0.26546(6) 0.39473(13) 0.0318(4) Uani 1 1 d . . . . .
H79A H 0.228022 0.278670 0.345388 0.038 Uiso 1 1 calc R U . . .
H79B H 0.227941 0.250954 0.412760 0.038 Uiso 1 1 calc R U . . .
C80 C 0.22070(6) 0.29510(6) 0.45654(12) 0.0317(4) Uani 1 1 d . . . . .
H80A H 0.210069 0.310917 0.436510 0.038 Uiso 1 1 calc R U . . .
H80B H 0.206216 0.281722 0.504213 0.038 Uiso 1 1 calc R U . . .
C81 C 0.26285(7) 0.32113(7) 0.47765(14) 0.0396(5) Uani 1 1 d . . . . .
H81A H 0.277271 0.334404 0.430561 0.059 Uiso 1 1 calc R U . . .
H81B H 0.273199 0.305657 0.499364 0.059 Uiso 1 1 calc R U . . .
H81C H 0.265117 0.340022 0.516551 0.059 Uiso 1 1 calc R U . . .
C82 C 0.12079(6) 0.18603(6) 0.30625(12) 0.0286(4) Uani 1 1 d . . . . .
H82A H 0.108614 0.202130 0.307123 0.034 Uiso 1 1 calc R U . . .
H82B H 0.112826 0.170249 0.354398 0.034 Uiso 1 1 calc R U . . .
C83 C 0.10558(6) 0.15939(6) 0.23579(13) 0.0315(4) Uani 1 1 d . . . . .
H83A H 0.119918 0.145501 0.230043 0.038 Uiso 1 1 calc R U . . .
H83B H 0.109571 0.174675 0.187752 0.038 Uiso 1 1 calc R U . . .
C84 C 0.06302(6) 0.13063(7) 0.24544(15) 0.0401(5) Uani 1 1 d . . . . .
H84A H 0.059234 0.115178 0.293130 0.048 Uiso 1 1 calc R U . . .
H84B H 0.048907 0.144671 0.252528 0.048 Uiso 1 1 calc R U . . .
C85 C 0.04654(7) 0.10393(8) 0.17529(16) 0.0467(6) Uani 1 1 d . . . . .
H85A H 0.051200 0.119141 0.127581 0.070 Uiso 1 1 calc R U . . .
H85B H 0.018905 0.087091 0.182482 0.070 Uiso 1 1 calc R U . . .
H85C H 0.058933 0.088390 0.170667 0.070 Uiso 1 1 calc R U . . .
C86 C 0.18411(6) 0.18874(6) 0.31254(12) 0.0277(4) Uani 1 1 d . . . . .
H86A H 0.180220 0.175179 0.262117 0.033 Uiso 1 1 calc R U . . .
H86B H 0.211962 0.206602 0.318467 0.033 Uiso 1 1 calc R U . . .
C87 C 0.17113(6) 0.15944(6) 0.37805(13) 0.0338(5) Uani 1 1 d . . . . .
H87A H 0.145024 0.138057 0.366752 0.041 Uiso 1 1 calc R U . . .
H87B H 0.170250 0.171488 0.427915 0.041 Uiso 1 1 calc R U . . .
C88 C 0.19887(7) 0.14397(6) 0.38588(14) 0.0360(5) Uani 1 1 d . . . . .
H88A H 0.185972 0.119369 0.414688 0.043 Uiso 1 1 calc R U . . .
H88B H 0.205319 0.138841 0.333013 0.043 Uiso 1 1 calc R U . . .
C89 C 0.23549(8) 0.17142(8) 0.42816(16) 0.0454(6) Uani 1 1 d . . . . .
H89A H 0.248198 0.195990 0.400419 0.068 Uiso 1 1 calc R U . . .
H89B H 0.252554 0.160643 0.429753 0.068 Uiso 1 1 calc R U . . .
H89C H 0.229441 0.175386 0.481676 0.068 Uiso 1 1 calc R U . . .
N11 N 0.16406(5) 0.21219(5) 0.30827(10) 0.0262(3) Uani 1 1 d . . . . .
C90 C 0.14872(6) 0.43070(6) 0.31431(12) 0.0281(4) Uani 1 1 d . . . . .
H90A H 0.156173 0.448829 0.358706 0.034 Uiso 1 1 calc R U . . .
H90B H 0.120376 0.415919 0.312542 0.034 Uiso 1 1 calc R U . . .
C91 C 0.16322(6) 0.40319(6) 0.33030(13) 0.0339(5) Uani 1 1 d . . . . .
H91A H 0.191314 0.417865 0.338126 0.041 Uiso 1 1 calc R U . . .
H91B H 0.157861 0.386236 0.284425 0.041 Uiso 1 1 calc R U . . .
C92 C 0.14421(7) 0.37884(7) 0.40257(13) 0.0373(5) Uani 1 1 d . . . . .
H92A H 0.150042 0.395773 0.448643 0.045 Uiso 1 1 calc R U . . .
H92B H 0.116077 0.364614 0.395207 0.045 Uiso 1 1 calc R U . . .
C93 C 0.15805(8) 0.35063(8) 0.41773(16) 0.0499(6) Uani 1 1 d . . . . .
H93A H 0.152711 0.334128 0.371832 0.075 Uiso 1 1 calc R U . . .
H93B H 0.144676 0.334837 0.463361 0.075 Uiso 1 1 calc R U . . .
H93C H 0.185695 0.364702 0.427779 0.075 Uiso 1 1 calc R U . . .
C94 C 0.15303(6) 0.42744(6) 0.16755(11) 0.0290(4) Uani 1 1 d . . . . .
H94A H 0.163679 0.443562 0.120275 0.035 Uiso 1 1 calc R U . . .
H94B H 0.165790 0.412001 0.173115 0.035 Uiso 1 1 calc R U . . .
C95 C 0.11056(6) 0.40036(6) 0.15458(12) 0.0321(4) Uani 1 1 d . . . . .
H95A H 0.098248 0.415124 0.137535 0.038 Uiso 1 1 calc R U . . .
H95B H 0.098480 0.387304 0.204320 0.038 Uiso 1 1 calc R U . . .
C96 C 0.10441(6) 0.37055(6) 0.09248(12) 0.0328(4) Uani 1 1 d . . . . .
H96A H 0.118789 0.383808 0.044633 0.039 Uiso 1 1 calc R U . . .
H96B H 0.114745 0.354378 0.111923 0.039 Uiso 1 1 calc R U . . .
C97 C 0.06243(7) 0.34518(7) 0.07203(14) 0.0412(5) Uani 1 1 d . . . . .
H97A H 0.059693 0.325753 0.034019 0.062 Uiso 1 1 calc R U . . .
H97B H 0.052517 0.360845 0.049358 0.062 Uiso 1 1 calc R U . . .
H97C H 0.047949 0.332538 0.119485 0.062 Uiso 1 1 calc R U . . .
C98 C 0.14413(6) 0.47798(6) 0.23442(12) 0.0287(4) Uani 1 1 d . . . . .
H98A H 0.148674 0.491981 0.284477 0.034 Uiso 1 1 calc R U . . .
H98B H 0.116140 0.460630 0.229286 0.034 Uiso 1 1 calc R U . . .
C99 C 0.15744(6) 0.50694(6) 0.16780(14) 0.0358(5) Uani 1 1 d . . . . .
H99A H 0.157150 0.494217 0.118036 0.043 Uiso 1 1 calc R U . . .
H99B H 0.184030 0.527686 0.177723 0.043 Uiso 1 1 calc R U . . .
C100 C 0.13090(7) 0.52397(7) 0.16111(15) 0.0418(5) Uani 1 1 d . . . . .
H10A H 0.126224 0.530687 0.214103 0.050 Uiso 1 1 calc R U . . .
H10B H 0.143975 0.547888 0.130081 0.050 Uiso 1 1 calc R U . . .
C101 C 0.09276(7) 0.49698(8) 0.12313(15) 0.0458(6) Uani 1 1 d . . . . .
H10C H 0.097066 0.491241 0.069605 0.069 Uiso 1 1 calc R U . . .
H10D H 0.076871 0.509082 0.121846 0.069 Uiso 1 1 calc R U . . .
H10E H 0.079664 0.473163 0.153383 0.069 Uiso 1 1 calc R U . . .
C102 C 0.20670(6) 0.47901(6) 0.23940(12) 0.0299(4) Uani 1 1 d . . . . .
H10F H 0.218146 0.462258 0.239171 0.036 Uiso 1 1 calc R U . . .
H10G H 0.214697 0.494228 0.190514 0.036 Uiso 1 1 calc R U . . .
C103 C 0.22302(6) 0.50634(6) 0.30839(13) 0.0335(4) Uani 1 1 d . . . . .
H10H H 0.218881 0.491500 0.357157 0.040 Uiso 1 1 calc R U . . .
H10I H 0.209483 0.521050 0.313512 0.040 Uiso 1 1 calc R U . . .
C104 C 0.26587(6) 0.53400(7) 0.29714(15) 0.0416(5) Uani 1 1 d . . . . .
H10J H 0.279161 0.519134 0.290430 0.050 Uiso 1 1 calc R U . . .
H10K H 0.269814 0.549133 0.248883 0.050 Uiso 1 1 calc R U . . .
C105 C 0.28334(7) 0.56114(8) 0.36618(16) 0.0478(6) Uani 1 1 d . . . . .
H10L H 0.310754 0.578288 0.356804 0.072 Uiso 1 1 calc R U . . .
H10M H 0.279858 0.546289 0.413952 0.072 Uiso 1 1 calc R U . . .
H10N H 0.270652 0.576345 0.372277 0.072 Uiso 1 1 calc R U . . .
N12 N 0.16324(5) 0.45378(5) 0.23874(10) 0.0267(3) Uani 1 1 d . . . . .
C106 C 0.28187(6) 0.43116(6) -0.24226(11) 0.0287(4) Uani 1 1 d . . . . .
H10O H 0.295305 0.416240 -0.241848 0.034 Uiso 1 1 calc R U . . .
H10P H 0.295459 0.452504 -0.279790 0.034 Uiso 1 1 calc R U . . .
C107 C 0.24134(6) 0.40538(6) -0.27216(12) 0.0304(4) Uani 1 1 d . . . . .
H10Q H 0.229549 0.421105 -0.285517 0.036 Uiso 1 1 calc R U . . .
H10R H 0.225669 0.387055 -0.230691 0.036 Uiso 1 1 calc R U . . .
C108 C 0.24191(6) 0.38333(6) -0.34476(13) 0.0347(4) Uani 1 1 d . . . . .
H10S H 0.257708 0.401806 -0.385909 0.042 Uiso 1 1 calc R U . . .
H10T H 0.253929 0.367847 -0.331149 0.042 Uiso 1 1 calc R U . . .
C109 C 0.20170(7) 0.35699(7) -0.37664(15) 0.0442(5) Uani 1 1 d . . . . .
H10U H 0.203027 0.341656 -0.419752 0.066 Uiso 1 1 calc R U . . .
H10V H 0.190832 0.372463 -0.395750 0.066 Uiso 1 1 calc R U . . .
H10W H 0.185430 0.339939 -0.334898 0.066 Uiso 1 1 calc R U . . .
C110 C 0.26494(6) 0.41690(6) -0.09981(12) 0.0284(4) Uani 1 1 d . . . . .
H11A H 0.268766 0.429418 -0.048143 0.034 Uiso 1 1 calc R U . . .
H11B H 0.237102 0.403262 -0.110972 0.034 Uiso 1 1 calc R U . . .
C111 C 0.27782(6) 0.38750(6) -0.09414(13) 0.0322(4) Uani 1 1 d . . . . .
H11C H 0.304821 0.400114 -0.076507 0.039 Uiso 1 1 calc R U . . .
H11D H 0.276236 0.376127 -0.146324 0.039 Uiso 1 1 calc R U . . .
C112 C 0.25238(6) 0.35587(6) -0.03609(12) 0.0327(4) Uani 1 1 d . . . . .
H11E H 0.251865 0.367711 0.014328 0.039 Uiso 1 1 calc R U . . .
H11F H 0.225859 0.341807 -0.056583 0.039 Uiso 1 1 calc R U . . .
C113 C 0.26653(7) 0.32772(7) -0.02209(14) 0.0406(5) Uani 1 1 d . . . . .
H11G H 0.267218 0.316024 -0.071901 0.061 Uiso 1 1 calc R U . . .
H11H H 0.249147 0.307690 0.014157 0.061 Uiso 1 1 calc R U . . .
H11I H 0.292331 0.341317 0.000476 0.061 Uiso 1 1 calc R U . . .
C114 C 0.32801(5) 0.47173(6) -0.14462(12) 0.0285(4) Uani 1 1 d . . . . .
H11J H 0.338552 0.454211 -0.142828 0.034 Uiso 1 1 calc R U . . .
H11K H 0.340449 0.489567 -0.188900 0.034 Uiso 1 1 calc R U . . .
C115 C 0.33905(6) 0.49494(6) -0.06926(12) 0.0308(4) Uani 1 1 d . . . . .
H11L H 0.322827 0.478803 -0.025672 0.037 Uiso 1 1 calc R U . . .
H11M H 0.334893 0.517038 -0.075082 0.037 Uiso 1 1 calc R U . . .
C116 C 0.38103(6) 0.50912(7) -0.05119(15) 0.0432(5) Uani 1 1 d . . . . .
H11N H 0.384751 0.486795 -0.044425 0.052 Uiso 1 1 calc R U . . .
H11O H 0.396881 0.524261 -0.096124 0.052 Uiso 1 1 calc R U . . .
C117 C 0.39460(8) 0.53372(8) 0.02227(18) 0.0572(7) Uani 1 1 d . . . . .
H11P H 0.390740 0.555735 0.016120 0.086 Uiso 1 1 calc R U . . .
H11Q H 0.421888 0.542813 0.030551 0.086 Uiso 1 1 calc R U . . .
H11R H 0.379920 0.518455 0.067442 0.086 Uiso 1 1 calc R U . . .
C118 C 0.26662(5) 0.47281(6) -0.15823(12) 0.0289(4) Uani 1 1 d . . . . .
H11S H 0.238659 0.456120 -0.165683 0.035 Uiso 1 1 calc R U . . .
H11T H 0.270650 0.484125 -0.105236 0.035 Uiso 1 1 calc R U . . .
C119 C 0.28106(6) 0.50497(6) -0.21766(13) 0.0322(4) Uani 1 1 d . . . . .
H11U H 0.273568 0.494018 -0.270895 0.039 Uiso 1 1 calc R U . . .
H11V H 0.309383 0.520119 -0.215473 0.039 Uiso 1 1 calc R U . . .
C120 C 0.26448(7) 0.53118(6) -0.20134(14) 0.0376(5) Uani 1 1 d . . . . .
H12A H 0.236173 0.515599 -0.199754 0.045 Uiso 1 1 calc R U . . .
H12B H 0.273408 0.543357 -0.149448 0.045 Uiso 1 1 calc R U . . .
C121 C 0.27631(7) 0.56206(7) -0.26308(16) 0.0467(6) Uani 1 1 d . . . . .
H12C H 0.268014 0.550120 -0.314700 0.070 Uiso 1 1 calc R U . . .
H12D H 0.304240 0.578510 -0.262643 0.070 Uiso 1 1 calc R U . . .
H12E H 0.264311 0.577530 -0.251834 0.070 Uiso 1 1 calc R U . . .
N13 N 0.28514(4) 0.44801(5) -0.16149(9) 0.0263(3) Uani 1 1 d . . . . .
C122 C 0.37738(6) 0.47583(6) 0.25492(12) 0.0322(4) Uani 1 1 d . . . . .
H12F H 0.362103 0.447510 0.253057 0.039 Uiso 1 1 calc R U . . .
H12G H 0.366408 0.485836 0.215921 0.039 Uiso 1 1 calc R U . . .
C123 C 0.41812(7) 0.48819(6) 0.23121(13) 0.0342(4) Uani 1 1 d . . . . .
H12H H 0.431380 0.483758 0.275285 0.041 Uiso 1 1 calc R U . . .
H12I H 0.431961 0.515971 0.219448 0.041 Uiso 1 1 calc R U . . .
C124 C 0.41915(8) 0.46611(7) 0.15940(14) 0.0444(6) Uani 1 1 d . . . . .
H12J H 0.403376 0.438251 0.169435 0.053 Uiso 1 1 calc R U . . .
H12K H 0.408013 0.472386 0.114026 0.053 Uiso 1 1 calc R U . . .
C125 C 0.46010(9) 0.47607(7) 0.14012(16) 0.0535(7) Uani 1 1 d . . . . .
H12L H 0.459848 0.460796 0.095260 0.080 Uiso 1 1 calc R U . . .
H12M H 0.471358 0.470435 0.185452 0.080 Uiso 1 1 calc R U . . .
H12N H 0.475379 0.503373 0.127279 0.080 Uiso 1 1 calc R U . . .
C126 C 0.39277(6) 0.53227(6) 0.34058(12) 0.0296(4) Uani 1 1 d . . . . .
H12O H 0.420691 0.542767 0.334392 0.036 Uiso 1 1 calc R U . . .
H12P H 0.388467 0.539281 0.393608 0.036 Uiso 1 1 calc R U . . .
C127 C 0.37994(6) 0.55148(6) 0.28106(13) 0.0327(4) Uani 1 1 d . . . . .
H12Q H 0.351620 0.538752 0.281165 0.039 Uiso 1 1 calc R U . . .
H12R H 0.388229 0.548665 0.228145 0.039 Uiso 1 1 calc R U . . .
C128 C 0.39684(6) 0.59395(6) 0.29981(14) 0.0372(5) Uani 1 1 d . . . . .
H12S H 0.387233 0.596637 0.351373 0.045 Uiso 1 1 calc R U . . .
H12T H 0.425083 0.606226 0.303217 0.045 Uiso 1 1 calc R U . . .
C129 C 0.38642(7) 0.61437(7) 0.23800(16) 0.0462(6) Uani 1 1 d . . . . .
H12U H 0.395576 0.611452 0.186743 0.069 Uiso 1 1 calc R U . . .
H12V H 0.398445 0.641649 0.251055 0.069 Uiso 1 1 calc R U . . .
H12W H 0.358530 0.603157 0.236389 0.069 Uiso 1 1 calc R U . . .
C130 C 0.32998(6) 0.47084(6) 0.34973(13) 0.0344(4) Uani 1 1 d . . . . .
H13A H 0.318513 0.476529 0.304097 0.041 Uiso 1 1 calc R U . . .
H13B H 0.318703 0.442681 0.352228 0.041 Uiso 1 1 calc R U . . .
C131 C 0.31857(6) 0.48384(7) 0.42328(14) 0.0403(5) Uani 1 1 d . . . . .
H13C H 0.323413 0.510273 0.416099 0.048 Uiso 1 1 calc R U . . .
H13D H 0.334146 0.483818 0.468055 0.048 Uiso 1 1 calc R U . . .
C132 C 0.27608(7) 0.45683(9) 0.4403(2) 0.0603(7) Uani 1 1 d . . . . .
H13E H 0.271465 0.430447 0.446902 0.072 Uiso 1 1 calc R U . . .
H13F H 0.260751 0.456825 0.394983 0.072 Uiso 1 1 calc R U . . .
C133 C 0.26267(11) 0.46862(11) 0.5147(2) 0.0814(11) Uani 1 1 d . . . . .
H13G H 0.265705 0.494100 0.507092 0.122 Uiso 1 1 calc R U . . .
H13H H 0.278152 0.469212 0.559453 0.122 Uiso 1 1 calc R U . . .
H13I H 0.235646 0.450018 0.524647 0.122 Uiso 1 1 calc R U . . .
C134 C 0.39112(6) 0.47629(6) 0.39860(12) 0.0285(4) Uani 1 1 d . . . . .
H13J H 0.419293 0.491112 0.392078 0.034 Uiso 1 1 calc R U . . .
H13K H 0.385103 0.483097 0.450268 0.034 Uiso 1 1 calc R U . . .
C135 C 0.37871(6) 0.43410(6) 0.39941(12) 0.0312(4) Uani 1 1 d . . . . .
H13L H 0.382732 0.426208 0.347030 0.037 Uiso 1 1 calc R U . . .
H13M H 0.351077 0.418834 0.412090 0.037 Uiso 1 1 calc R U . . .
C136 C 0.40196(6) 0.42655(6) 0.46045(12) 0.0320(4) Uani 1 1 d . . . . .
H13N H 0.428962 0.438715 0.442990 0.038 Uiso 1 1 calc R U . . .
H13O H 0.401417 0.438584 0.510584 0.038 Uiso 1 1 calc R U . . .
C137 C 0.38672(7) 0.38394(7) 0.47382(14) 0.0398(5) Uani 1 1 d . . . . .
H13P H 0.386316 0.371686 0.424018 0.060 Uiso 1 1 calc R U . . .
H13Q H 0.360680 0.372125 0.495097 0.060 Uiso 1 1 calc R U . . .
H13R H 0.403369 0.380618 0.510950 0.060 Uiso 1 1 calc R U . . .
N14 N 0.37308(5) 0.48895(5) 0.33556(10) 0.0281(3) Uani 1 1 d . . . . .
C138 C 0.50392(6) 0.59649(6) 0.66870(12) 0.0302(4) Uani 1 1 d . . . . .
H13S H 0.490964 0.568426 0.676819 0.036 Uiso 1 1 calc R U . . .
H13T H 0.492685 0.601109 0.621306 0.036 Uiso 1 1 calc R U . . .
C139 C 0.54633(6) 0.61115(6) 0.65334(13) 0.0324(4) Uani 1 1 d . . . . .
H13U H 0.559166 0.611435 0.702937 0.039 Uiso 1 1 calc R U . . .
H13V H 0.558571 0.637716 0.633163 0.039 Uiso 1 1 calc R U . . .
C140 C 0.55122(6) 0.58560(6) 0.59386(12) 0.0333(4) Uani 1 1 d . . . . .
H14A H 0.540157 0.559390 0.615484 0.040 Uiso 1 1 calc R U . . .
H14B H 0.536963 0.584093 0.545552 0.040 Uiso 1 1 calc R U . . .
C141 C 0.59322(7) 0.60078(7) 0.57368(14) 0.0409(5) Uani 1 1 d . . . . .
H14C H 0.595299 0.583132 0.537223 0.061 Uiso 1 1 calc R U . . .
H14D H 0.607535 0.602886 0.621558 0.061 Uiso 1 1 calc R U . . .
H14E H 0.603838 0.626084 0.549274 0.061 Uiso 1 1 calc R U . . .
C142 C 0.51630(6) 0.65799(6) 0.73278(13) 0.0315(4) Uani 1 1 d . . . . .
H14F H 0.512140 0.668461 0.781863 0.038 Uiso 1 1 calc R U . . .
H14G H 0.544090 0.667290 0.728575 0.038 Uiso 1 1 calc R U . . .
C143 C 0.50454(7) 0.67391(6) 0.66437(14) 0.0402(5) Uani 1 1 d . . . . .
H14H H 0.478205 0.669152 0.672795 0.048 Uiso 1 1 calc R U . . .
H14I H 0.504700 0.660787 0.615505 0.048 Uiso 1 1 calc R U . . .
C144 C 0.53240(7) 0.71715(6) 0.65662(16) 0.0458(6) Uani 1 1 d . . . . .
H14J H 0.520267 0.728611 0.624469 0.055 Uiso 1 1 calc R U . . .
H14K H 0.537337 0.729001 0.709205 0.055 Uiso 1 1 calc R U . . .
C145 C 0.56951(9) 0.72617(7) 0.62034(17) 0.0541(7) Uani 1 1 d . . . . .
H14L H 0.564975 0.715680 0.567164 0.081 Uiso 1 1 calc R U . . .
H14M H 0.581609 0.714745 0.651667 0.081 Uiso 1 1 calc R U . . .
H14N H 0.586417 0.754017 0.618271 0.081 Uiso 1 1 calc R U . . .
C146 C 0.45197(6) 0.59832(6) 0.73961(12) 0.0308(4) Uani 1 1 d . . . . .
H14O H 0.444561 0.605800 0.690291 0.037 Uiso 1 1 calc R U . . .
H14P H 0.439188 0.570004 0.740421 0.037 Uiso 1 1 calc R U . . .
C147 C 0.43694(6) 0.61121(6) 0.80782(13) 0.0350(4) Uani 1 1 d . . . . .
H14Q H 0.451114 0.639542 0.810618 0.042 Uiso 1 1 calc R U . . .
H14R H 0.441393 0.601245 0.857293 0.042 Uiso 1 1 calc R U . . .
C148 C 0.39429(6) 0.59691(7) 0.79875(15) 0.0424(5) Uani 1 1 d . . . . .
H14S H 0.390042 0.607638 0.750148 0.051 Uiso 1 1 calc R U . . .
H14T H 0.380323 0.568644 0.793775 0.051 Uiso 1 1 calc R U . . .
C149 C 0.37831(7) 0.60822(8) 0.86791(16) 0.0485(6) Uani 1 1 d . . . . .
H14U H 0.350787 0.598082 0.860364 0.073 Uiso 1 1 calc R U . . .
H14V H 0.391369 0.636220 0.871777 0.073 Uiso 1 1 calc R U . . .
H14W H 0.382470 0.597659 0.916158 0.073 Uiso 1 1 calc R U . . .
C150 C 0.50859(6) 0.60545(6) 0.81498(12) 0.0290(4) Uani 1 1 d . . . . .
H15A H 0.536703 0.616480 0.812102 0.035 Uiso 1 1 calc R U . . .
H15B H 0.503323 0.618519 0.858220 0.035 Uiso 1 1 calc R U . . .
C151 C 0.49045(6) 0.56315(6) 0.83530(13) 0.0327(4) Uani 1 1 d . . . . .
H15C H 0.493644 0.549179 0.790948 0.039 Uiso 1 1 calc R U . . .
H15D H 0.462677 0.552273 0.844665 0.039 Uiso 1 1 calc R U . . .
C152 C 0.50930(7) 0.55810(7) 0.90846(13) 0.0371(5) Uani 1 1 d . . . . .
H15E H 0.537035 0.568887 0.898669 0.045 Uiso 1 1 calc R U . . .
H15F H 0.506415 0.572480 0.952374 0.045 Uiso 1 1 calc R U . . .
C153 C 0.49157(8) 0.51605(7) 0.93122(16) 0.0479(6) Uani 1 1 d . . . . .
H15G H 0.493364 0.501538 0.887015 0.072 Uiso 1 1 calc R U . . .
H15H H 0.464582 0.505850 0.945069 0.072 Uiso 1 1 calc R U . . .
H15I H 0.505346 0.513732 0.976223 0.072 Uiso 1 1 calc R U . . .
N15 N 0.49510(5) 0.61441(5) 0.73878(10) 0.0282(3) Uani 1 1 d . . . . .
O7 O 0.13079(5) 0.27078(4) 0.51857(10) 0.0365(3) Uani 1 1 d . . . . .
H7A H 0.1363(9) 0.2536(9) 0.5421(19) 0.055 Uiso 1 1 d . U . . .
H7B H 0.1098(9) 0.2563(9) 0.4967(19) 0.055 Uiso 1 1 d . U . . .
O8 O 0.19556(5) 0.39624(4) 0.03082(10) 0.0371(3) Uani 1 1 d . . . . .
H8A H 0.1906(8) 0.4129(9) -0.0011(18) 0.056 Uiso 1 1 d . U . . .
H8B H 0.2190(9) 0.4133(9) 0.0563(18) 0.056 Uiso 1 1 d . U . . .
O9 O 0.45937(5) 0.52230(4) 0.53559(10) 0.0359(3) Uani 1 1 d . . . . .
H9A H 0.4639(9) 0.5431(9) 0.5093(18) 0.054 Uiso 1 1 d . U . . .
H9B H 0.4345(9) 0.5165(8) 0.5501(18) 0.054 Uiso 1 1 d . U . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0900
0 1 0 0.0900
-3 0 -1 0.1200
3 0 -1 0.1200
-1 0 0 0.1000
1 0 0 0.1000
0 5 -2 0.1168
0 -1 0 0.0900
3 -3 -1 0.1100
-3 3 -1 0.1100
-1 1 0 0.0850
-1 -2 -1 0.1200
-2 -1 2 0.0895
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
C2 C1 H1 120.4 . . ?
C5 C1 H1 120.4 . . ?
C5 C1 C2 119.2(2) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.38(18) . . ?
N1 C3 C2 122.41(19) . . ?
N1 C3 C4 118.19(17) . . ?
N2 C4 C3 114.27(17) . . ?
O1 C4 C3 117.52(17) . . ?
O1 C4 N2 128.14(19) . . ?
C1 C5 H5 120.7 . . ?
C1 C5 C6 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C7 119.29(18) . . ?
N1 C6 C5 122.75(19) . . ?
N1 C6 C7 117.84(17) . . ?
N3 C7 C6 115.90(17) . . ?
O2 C7 C6 116.45(18) . . ?
O2 C7 N3 127.64(19) . . ?
C13 C8 C9 114.52(18) . . ?
N2 C8 C9 125.07(18) . . ?
N2 C8 C13 120.09(18) . . ?
C10 C9 C8 122.68(19) . . ?
F1 C9 C8 119.90(17) . . ?
F1 C9 C10 117.38(17) . . ?
C11 C10 C9 120.70(18) . . ?
F2 C10 C9 119.49(18) . . ?
F2 C10 C11 119.81(18) . . ?
C10 C11 C12 118.57(18) . . ?
F3 C11 C10 121.84(18) . . ?
F3 C11 C12 119.59(18) . . ?
C13 C12 C11 119.70(19) . . ?
F4 C12 C11 120.22(18) . . ?
F4 C12 C13 120.07(18) . . ?
C12 C13 C8 123.80(18) . . ?
F5 C13 C8 119.37(17) . . ?
F5 C13 C12 116.83(18) . . ?
C19 C14 C15 114.73(18) . . ?
C19 C14 N3 122.79(18) . . ?
N3 C14 C15 122.20(19) . . ?
C16 C15 C14 122.74(19) . . ?
F6 C15 C14 119.29(18) . . ?
F6 C15 C16 117.97(17) . . ?
C17 C16 C15 120.09(18) . . ?
F7 C16 C15 119.64(18) . . ?
F7 C16 C17 120.26(18) . . ?
C16 C17 C18 118.94(18) . . ?
F8 C17 C16 121.60(18) . . ?
F8 C17 C18 119.46(18) . . ?
C17 C18 C19 120.11(19) . . ?
F9 C18 C17 119.90(19) . . ?
F9 C18 C19 119.99(18) . . ?
C18 C19 C14 123.37(18) . . ?
F10 C19 C14 119.08(18) . . ?
F10 C19 C18 117.54(19) . . ?
C6 N1 C3 118.27(17) . . ?
C4 N2 C8 117.43(17) . . ?
C7 N3 C14 115.69(17) . . ?
C21 C20 H20 120.4 . . ?
C24 C20 H20 120.4 . . ?
C24 C20 C21 119.1(2) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 119.44(18) . . ?
N4 C22 C21 122.35(18) . . ?
N4 C22 C23 118.11(17) . . ?
N5A C23 C22 115.9(2) . . ?
N5B C23 C22 113.5(4) . . ?
O3A C23 C22 116.0(2) . . ?
O3A C23 N5A 128.1(3) . . ?
O3B C23 C22 119.4(5) . . ?
O3B C23 N5B 126.8(6) . . ?
C20 C24 H24 120.7 . . ?
C20 C24 C25 118.54(19) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 119.15(18) . . ?
N4 C25 C24 122.60(18) . . ?
N4 C25 C26 118.24(17) . . ?
N6 C26 C25 113.89(17) . . ?
O4 C26 C25 117.67(18) . . ?
O4 C26 N6 128.39(19) . . ?
C28A C27A C32A 113.5(3) . . ?
N5A C27A C28A 121.7(3) . . ?
N5A C27A C32A 124.5(3) . . ?
C28B C27B C32B 120.0 . . ?
C28B C27B N5B 120.3(5) . . ?
C32B C27B N5B 119.3(5) . . ?
C27B C28B C29B 120.0 . . ?
F21B C28B C27B 118.8(5) . . ?
F21B C28B C29B 121.2(5) . . ?
C30B C29B C28B 120.0 . . ?
F22B C29B C28B 116.4(6) . . ?
F22B C29B C30B 123.6(6) . . ?
C29B C30B C31B 120.0 . . ?
F23B C30B C29B 115.6(14) . . ?
F23B C30B C31B 124.0(14) . . ?
C30B C31B C32B 120.0 . . ?
F24B C31B C30B 115.4(6) . . ?
F24B C31B C32B 124.6(6) . . ?
C31B C32B C27B 120.0 . . ?
F25B C32B C27B 124.7(5) . . ?
F25B C32B C31B 115.3(5) . . ?
C29A C28A C27A 123.8(3) . . ?
F21A C28A C27A 119.4(3) . . ?
F21A C28A C29A 116.8(3) . . ?
C30A C29A C28A 120.4(3) . . ?
F22A C29A C28A 121.3(3) . . ?
F22A C29A C30A 118.3(3) . . ?
C29A C30A C31A 118.1(3) . . ?
F23A C30A C29A 121.9(5) . . ?
F23A C30A C31A 120.0(5) . . ?
C32A C31A C30A 120.1(3) . . ?
F24A C31A C30A 121.4(3) . . ?
F24A C31A C32A 118.6(3) . . ?
C31A C32A C27A 124.1(3) . . ?
F25A C32A C27A 117.3(3) . . ?
F25A C32A C31A 118.6(3) . . ?
C34 C33 C38 114.41(18) . . ?
C34 C33 N6 125.73(18) . . ?
N6 C33 C38 119.46(18) . . ?
C35 C34 C33 123.40(18) . . ?
F26 C34 C33 119.48(17) . . ?
F26 C34 C35 117.06(17) . . ?
C34 C35 C36 119.84(18) . . ?
F27 C35 C34 120.18(18) . . ?
F27 C35 C36 119.98(18) . . ?
C37 C36 C35 118.32(19) . . ?
F28 C36 C35 121.35(18) . . ?
F28 C36 C37 120.33(19) . . ?
C36 C37 C38 120.68(19) . . ?
F29 C37 C36 119.44(18) . . ?
F29 C37 C38 119.88(18) . . ?
C37 C38 C33 123.33(18) . . ?
F30 C38 C33 119.55(17) . . ?
F30 C38 C37 117.12(18) . . ?
C22 N4 C25 118.48(17) . . ?
C23 N5A C27A 116.3(3) . . ?
C23 N5B C27B 115.9(7) . . ?
C26 N6 C33 117.33(17) . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C43 119.2(2) . . ?
C43 C39 H39 120.4 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.7(2) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 119.33(18) . . ?
N7 C41 C40 122.49(19) . . ?
N7 C41 C42 118.01(17) . . ?
N8 C42 C41 115.29(17) . . ?
O5 C42 C41 117.24(17) . . ?
O5 C42 N8 127.47(19) . . ?
C39 C43 H43 120.7 . . ?
C44 C43 C39 118.62(19) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 C45 119.11(18) . . ?
N7 C44 C43 122.62(19) . . ?
N7 C44 C45 118.27(17) . . ?
N9 C45 C44 114.53(17) . . ?
O6 C45 C44 117.33(18) . . ?
O6 C45 N9 128.12(19) . . ?
C47 C46 C51 114.54(18) . . ?
C47 C46 N8 122.89(18) . . ?
C51 C46 N8 122.25(18) . . ?
C48 C47 C46 123.30(18) . . ?
F35 C47 C46 119.31(17) . . ?
F35 C47 C48 117.39(17) . . ?
C49 C48 C47 119.86(18) . . ?
F34 C48 C47 119.58(18) . . ?
F34 C48 C49 120.56(18) . . ?
C48 C49 C50 118.74(18) . . ?
F33 C49 C48 121.54(18) . . ?
F33 C49 C50 119.71(18) . . ?
C51 C50 C49 120.22(19) . . ?
F32 C50 C49 119.66(18) . . ?
F32 C50 C51 120.11(19) . . ?
C50 C51 C46 123.31(19) . . ?
F31 C51 C46 119.27(18) . . ?
F31 C51 C50 117.38(19) . . ?
C53 C52 C57 114.11(18) . . ?
N9 C52 C53 125.55(18) . . ?
N9 C52 C57 120.06(18) . . ?
C54 C53 C52 123.17(18) . . ?
F36 C53 C52 119.27(17) . . ?
F36 C53 C54 117.52(17) . . ?
C53 C54 C55 120.56(18) . . ?
F37 C54 C53 119.64(18) . . ?
F37 C54 C55 119.80(18) . . ?
C56 C55 C54 118.33(18) . . ?
F38 C55 C54 121.40(18) . . ?
F38 C55 C56 120.28(19) . . ?
C57 C56 C55 120.22(19) . . ?
F39 C56 C55 119.42(18) . . ?
F39 C56 C57 120.36(18) . . ?
C56 C57 C52 123.57(19) . . ?
F40 C57 C52 119.27(17) . . ?
F40 C57 C56 117.14(18) . . ?
C41 N7 C44 118.42(17) . . ?
C42 N8 C46 115.92(17) . . ?
C45 N9 C52 116.78(17) . . ?
H58A C58 H58B 107.4 . . ?
C59 C58 H58A 108.2 . . ?
C59 C58 H58B 108.2 . . ?
C59 C58 N10 116.20(16) . . ?
N10 C58 H58A 108.2 . . ?
N10 C58 H58B 108.2 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C58 C59 C60 109.53(17) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 C59 111.93(18) . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
C63 C62 N10 115.41(16) . . ?
N10 C62 H62A 108.4 . . ?
N10 C62 H62B 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 C64 110.68(17) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C63 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C65 C64 C63 112.04(18) . . ?
C65 C64 H64A 109.2 . . ?
C65 C64 H64B 109.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 107.5 . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
N10 C66 H66A 108.4 . . ?
N10 C66 H66B 108.4 . . ?
N10 C66 C67 115.51(16) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 C68 110.59(17) . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C67 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C67 C68 C69 111.96(19) . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 107.4 . . ?
C71 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C71 C70 N10 115.62(16) . . ?
N10 C70 H70A 108.4 . . ?
N10 C70 H70B 108.4 . . ?
C70 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C70 C71 C72 109.68(18) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C71 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
C71 C72 C73 111.9(2) . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C62 N10 C58 111.40(15) . . ?
C66 N10 C58 106.50(15) . . ?
C66 N10 C62 111.26(15) . . ?
C66 N10 C70 111.31(15) . . ?
C70 N10 C58 110.60(15) . . ?
C70 N10 C62 105.86(14) . . ?
H74A C74 H74B 107.5 . . ?
C75 C74 H74A 108.4 . . ?
C75 C74 H74B 108.4 . . ?
C75 C74 N11 115.46(16) . . ?
N11 C74 H74A 108.4 . . ?
N11 C74 H74B 108.4 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C74 C75 C76 111.10(17) . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C75 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 C75 111.18(19) . . ?
C77 C76 H76A 109.4 . . ?
C77 C76 H76B 109.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H78A C78 H78B 107.4 . . ?
C79 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
C79 C78 N11 115.61(16) . . ?
N11 C78 H78A 108.4 . . ?
N11 C78 H78B 108.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 C80 110.52(17) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 C79 111.73(18) . . ?
C81 C80 H80A 109.3 . . ?
C81 C80 H80B 109.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H82A C82 H82B 107.5 . . ?
C83 C82 H82A 108.5 . . ?
C83 C82 H82B 108.5 . . ?
N11 C82 H82A 108.5 . . ?
N11 C82 H82B 108.5 . . ?
N11 C82 C83 115.10(16) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 C84 110.71(18) . . ?
H83A C83 H83B 108.1 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C83 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
H84A C84 H84B 107.9 . . ?
C85 C84 C83 112.3(2) . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H86A C86 H86B 107.4 . . ?
C87 C86 H86A 108.3 . . ?
C87 C86 H86B 108.3 . . ?
C87 C86 N11 115.80(16) . . ?
N11 C86 H86A 108.3 . . ?
N11 C86 H86B 108.3 . . ?
C86 C87 H87A 109.7 . . ?
C86 C87 H87B 109.7 . . ?
C86 C87 C88 110.05(18) . . ?
H87A C87 H87B 108.2 . . ?
C88 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 C87 112.77(19) . . ?
C89 C88 H88A 109.0 . . ?
C89 C88 H88B 109.0 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 N11 C78 111.18(15) . . ?
C82 N11 C74 110.99(15) . . ?
C82 N11 C78 107.08(14) . . ?
C86 N11 C74 105.97(14) . . ?
C86 N11 C78 111.11(15) . . ?
C86 N11 C82 110.57(15) . . ?
H90A C90 H90B 107.5 . . ?
C91 C90 H90A 108.4 . . ?
C91 C90 H90B 108.4 . . ?
C91 C90 N12 115.34(16) . . ?
N12 C90 H90A 108.4 . . ?
N12 C90 H90B 108.4 . . ?
C90 C91 H91A 109.4 . . ?
C90 C91 H91B 109.4 . . ?
C90 C91 C92 111.34(17) . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 H91A 109.4 . . ?
C92 C91 H91B 109.4 . . ?
C91 C92 H92A 109.3 . . ?
C91 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C93 C92 C91 111.46(19) . . ?
C93 C92 H92A 109.3 . . ?
C93 C92 H92B 109.3 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
H94A C94 H94B 107.5 . . ?
C95 C94 H94A 108.4 . . ?
C95 C94 H94B 108.4 . . ?
C95 C94 N12 115.50(16) . . ?
N12 C94 H94A 108.4 . . ?
N12 C94 H94B 108.4 . . ?
C94 C95 H95A 109.6 . . ?
C94 C95 H95B 109.6 . . ?
C94 C95 C96 110.38(17) . . ?
H95A C95 H95B 108.1 . . ?
C96 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C95 112.22(18) . . ?
C97 C96 H96A 109.2 . . ?
C97 C96 H96B 109.2 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H98A C98 H98B 107.4 . . ?
C99 C98 H98A 108.4 . . ?
C99 C98 H98B 108.4 . . ?
N12 C98 H98A 108.4 . . ?
N12 C98 H98B 108.4 . . ?
N12 C98 C99 115.57(16) . . ?
C98 C99 H99A 109.7 . . ?
C98 C99 H99B 109.7 . . ?
C98 C99 C100 109.92(18) . . ?
H99A C99 H99B 108.2 . . ?
C100 C99 H99A 109.7 . . ?
C100 C99 H99B 109.7 . . ?
C99 C100 H10A 108.9 . . ?
C99 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?
C101 C100 C99 113.22(19) . . ?
C101 C100 H10A 108.9 . . ?
C101 C100 H10B 108.9 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10F C102 H10G 107.5 . . ?
C103 C102 H10F 108.5 . . ?
C103 C102 H10G 108.5 . . ?
C103 C102 N12 115.21(16) . . ?
N12 C102 H10F 108.5 . . ?
N12 C102 H10G 108.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
C102 C103 C104 110.65(18) . . ?
H10H C103 H10I 108.1 . . ?
C104 C103 H10H 109.5 . . ?
C104 C103 H10I 109.5 . . ?
C103 C104 H10J 109.2 . . ?
C103 C104 H10K 109.2 . . ?
H10J C104 H10K 107.9 . . ?
C105 C104 C103 112.0(2) . . ?
C105 C104 H10J 109.2 . . ?
C105 C104 H10K 109.2 . . ?
C104 C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10L C105 H10M 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C90 N12 C94 111.22(15) . . ?
C98 N12 C90 105.65(14) . . ?
C98 N12 C94 111.14(15) . . ?
C98 N12 C102 110.79(15) . . ?
C102 N12 C90 111.28(15) . . ?
C102 N12 C94 106.84(14) . . ?
H10O C106 H10P 107.4 . . ?
C107 C106 H10O 108.3 . . ?
C107 C106 H10P 108.3 . . ?
N13 C106 H10O 108.3 . . ?
N13 C106 H10P 108.3 . . ?
N13 C106 C107 115.82(16) . . ?
C106 C107 H10Q 109.6 . . ?
C106 C107 H10R 109.6 . . ?
C106 C107 C108 110.22(16) . . ?
H10Q C107 H10R 108.1 . . ?
C108 C107 H10Q 109.6 . . ?
C108 C107 H10R 109.6 . . ?
C107 C108 H10S 109.2 . . ?
C107 C108 H10T 109.2 . . ?
H10S C108 H10T 107.9 . . ?
C109 C108 C107 111.94(18) . . ?
C109 C108 H10S 109.2 . . ?
C109 C108 H10T 109.2 . . ?
C108 C109 H10U 109.5 . . ?
C108 C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
H10U C109 H10V 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
H11A C110 H11B 107.4 . . ?
C111 C110 H11A 108.3 . . ?
C111 C110 H11B 108.3 . . ?
C111 C110 N13 115.86(16) . . ?
N13 C110 H11A 108.3 . . ?
N13 C110 H11B 108.3 . . ?
C110 C111 H11C 109.6 . . ?
C110 C111 H11D 109.6 . . ?
C110 C111 C112 110.06(17) . . ?
H11C C111 H11D 108.2 . . ?
C112 C111 H11C 109.6 . . ?
C112 C111 H11D 109.6 . . ?
C111 C112 H11E 109.2 . . ?
C111 C112 H11F 109.2 . . ?
H11E C112 H11F 107.9 . . ?
C113 C112 C111 112.16(18) . . ?
C113 C112 H11E 109.2 . . ?
C113 C112 H11F 109.2 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11J C114 H11K 107.4 . . ?
C115 C114 H11J 108.3 . . ?
C115 C114 H11K 108.3 . . ?
C115 C114 N13 115.88(16) . . ?
N13 C114 H11J 108.3 . . ?
N13 C114 H11K 108.3 . . ?
C114 C115 H11L 109.8 . . ?
C114 C115 H11M 109.8 . . ?
C114 C115 C116 109.34(17) . . ?
H11L C115 H11M 108.3 . . ?
C116 C115 H11L 109.8 . . ?
C116 C115 H11M 109.8 . . ?
C115 C116 H11N 109.1 . . ?
C115 C116 H11O 109.1 . . ?
H11N C116 H11O 107.8 . . ?
C117 C116 C115 112.5(2) . . ?
C117 C116 H11N 109.1 . . ?
C117 C116 H11O 109.1 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
H11S C118 H11T 107.4 . . ?
C119 C118 H11S 108.4 . . ?
C119 C118 H11T 108.4 . . ?
C119 C118 N13 115.68(16) . . ?
N13 C118 H11S 108.4 . . ?
N13 C118 H11T 108.4 . . ?
C118 C119 H11U 109.5 . . ?
C118 C119 H11V 109.5 . . ?
C118 C119 C120 110.75(17) . . ?
H11U C119 H11V 108.1 . . ?
C120 C119 H11U 109.5 . . ?
C120 C119 H11V 109.5 . . ?
C119 C120 H12A 109.2 . . ?
C119 C120 H12B 109.2 . . ?
H12A C120 H12B 107.9 . . ?
C121 C120 C119 111.92(19) . . ?
C121 C120 H12A 109.2 . . ?
C121 C120 H12B 109.2 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C106 N13 C110 111.73(15) . . ?
C106 N13 C114 105.69(14) . . ?
C106 N13 C118 111.55(15) . . ?
C110 N13 C114 110.87(15) . . ?
C118 N13 C110 106.25(14) . . ?
C118 N13 C114 110.84(14) . . ?
H12F C122 H12G 107.5 . . ?
C123 C122 H12F 108.5 . . ?
C123 C122 H12G 108.5 . . ?
C123 C122 N14 115.01(16) . . ?
N14 C122 H12F 108.5 . . ?
N14 C122 H12G 108.5 . . ?
C122 C123 H12H 109.4 . . ?
C122 C123 H12I 109.4 . . ?
C122 C123 C124 111.35(19) . . ?
H12H C123 H12I 108.0 . . ?
C124 C123 H12H 109.4 . . ?
C124 C123 H12I 109.4 . . ?
C123 C124 H12J 109.4 . . ?
C123 C124 H12K 109.4 . . ?
H12J C124 H12K 108.0 . . ?
C125 C124 C123 111.1(2) . . ?
C125 C124 H12J 109.4 . . ?
C125 C124 H12K 109.4 . . ?
C124 C125 H12L 109.5 . . ?
C124 C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
H12L C125 H12M 109.5 . . ?
H12L C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12O C126 H12P 107.4 . . ?
C127 C126 H12O 108.4 . . ?
C127 C126 H12P 108.4 . . ?
N14 C126 H12O 108.4 . . ?
N14 C126 H12P 108.4 . . ?
N14 C126 C127 115.71(16) . . ?
C126 C127 H12Q 109.5 . . ?
C126 C127 H12R 109.5 . . ?
C126 C127 C128 110.89(17) . . ?
H12Q C127 H12R 108.0 . . ?
C128 C127 H12Q 109.5 . . ?
C128 C127 H12R 109.5 . . ?
C127 C128 H12S 109.3 . . ?
C127 C128 H12T 109.3 . . ?
H12S C128 H12T 107.9 . . ?
C129 C128 C127 111.81(18) . . ?
C129 C128 H12S 109.3 . . ?
C129 C128 H12T 109.3 . . ?
C128 C129 H12U 109.5 . . ?
C128 C129 H12V 109.5 . . ?
C128 C129 H12W 109.5 . . ?
H12U C129 H12V 109.5 . . ?
H12U C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
H13A C130 H13B 107.4 . . ?
C131 C130 H13A 108.4 . . ?
C131 C130 H13B 108.4 . . ?
C131 C130 N14 115.71(18) . . ?
N14 C130 H13A 108.4 . . ?
N14 C130 H13B 108.4 . . ?
C130 C131 H13C 109.7 . . ?
C130 C131 H13D 109.7 . . ?
C130 C131 C132 109.6(2) . . ?
H13C C131 H13D 108.2 . . ?
C132 C131 H13C 109.7 . . ?
C132 C131 H13D 109.7 . . ?
C131 C132 H13E 109.2 . . ?
C131 C132 H13F 109.2 . . ?
C131 C132 C133 112.1(3) . . ?
H13E C132 H13F 107.9 . . ?
C133 C132 H13E 109.2 . . ?
C133 C132 H13F 109.2 . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
H13J C134 H13K 107.4 . . ?
C135 C134 H13J 108.3 . . ?
C135 C134 H13K 108.3 . . ?
C135 C134 N14 115.96(16) . . ?
N14 C134 H13J 108.3 . . ?
N14 C134 H13K 108.3 . . ?
C134 C135 H13L 109.7 . . ?
C134 C135 H13M 109.7 . . ?
C134 C135 C136 109.76(17) . . ?
H13L C135 H13M 108.2 . . ?
C136 C135 H13L 109.7 . . ?
C136 C135 H13M 109.7 . . ?
C135 C136 H13N 109.1 . . ?
C135 C136 H13O 109.1 . . ?
H13N C136 H13O 107.8 . . ?
C137 C136 C135 112.59(18) . . ?
C137 C136 H13N 109.1 . . ?
C137 C136 H13O 109.1 . . ?
C136 C137 H13P 109.5 . . ?
C136 C137 H13Q 109.5 . . ?
C136 C137 H13R 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
C122 N14 C130 106.13(15) . . ?
C122 N14 C134 111.65(15) . . ?
C126 N14 C122 111.56(16) . . ?
C126 N14 C130 110.88(16) . . ?
C126 N14 C134 106.43(15) . . ?
C134 N14 C130 110.27(16) . . ?
H13S C138 H13T 107.4 . . ?
C139 C138 H13S 108.4 . . ?
C139 C138 H13T 108.4 . . ?
C139 C138 N15 115.57(16) . . ?
N15 C138 H13S 108.4 . . ?
N15 C138 H13T 108.4 . . ?
C138 C139 H13U 109.6 . . ?
C138 C139 H13V 109.6 . . ?
C138 C139 C140 110.50(17) . . ?
H13U C139 H13V 108.1 . . ?
C140 C139 H13U 109.6 . . ?
C140 C139 H13V 109.6 . . ?
C139 C140 H14A 109.3 . . ?
C139 C140 H14B 109.3 . . ?
H14A C140 H14B 107.9 . . ?
C141 C140 C139 111.81(18) . . ?
C141 C140 H14A 109.3 . . ?
C141 C140 H14B 109.3 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14D 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14F C142 H14G 107.5 . . ?
C143 C142 H14F 108.5 . . ?
C143 C142 H14G 108.5 . . ?
C143 C142 N15 115.12(17) . . ?
N15 C142 H14F 108.5 . . ?
N15 C142 H14G 108.5 . . ?
C142 C143 H14H 109.7 . . ?
C142 C143 H14I 109.7 . . ?
C142 C143 C144 109.87(19) . . ?
H14H C143 H14I 108.2 . . ?
C144 C143 H14H 109.7 . . ?
C144 C143 H14I 109.7 . . ?
C143 C144 H14J 109.0 . . ?
C143 C144 H14K 109.0 . . ?
H14J C144 H14K 107.8 . . ?
C145 C144 C143 112.9(2) . . ?
C145 C144 H14J 109.0 . . ?
C145 C144 H14K 109.0 . . ?
C144 C145 H14L 109.5 . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
H14L C145 H14M 109.5 . . ?
H14L C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?
H14O C146 H14P 107.5 . . ?
C147 C146 H14O 108.5 . . ?
C147 C146 H14P 108.5 . . ?
C147 C146 N15 115.29(16) . . ?
N15 C146 H14O 108.5 . . ?
N15 C146 H14P 108.5 . . ?
C146 C147 H14Q 109.4 . . ?
C146 C147 H14R 109.4 . . ?
C146 C147 C148 111.09(18) . . ?
H14Q C147 H14R 108.0 . . ?
C148 C147 H14Q 109.4 . . ?
C148 C147 H14R 109.4 . . ?
C147 C148 H14S 109.2 . . ?
C147 C148 H14T 109.2 . . ?
H14S C148 H14T 107.9 . . ?
C149 C148 C147 112.0(2) . . ?
C149 C148 H14S 109.2 . . ?
C149 C148 H14T 109.2 . . ?
C148 C149 H14U 109.5 . . ?
C148 C149 H14V 109.5 . . ?
C148 C149 H14W 109.5 . . ?
H14U C149 H14V 109.5 . . ?
H14U C149 H14W 109.5 . . ?
H14V C149 H14W 109.5 . . ?
H15A C150 H15B 107.4 . . ?
C151 C150 H15A 108.4 . . ?
C151 C150 H15B 108.4 . . ?
C151 C150 N15 115.63(16) . . ?
N15 C150 H15A 108.4 . . ?
N15 C150 H15B 108.4 . . ?
C150 C151 H15C 109.6 . . ?
C150 C151 H15D 109.6 . . ?
C150 C151 C152 110.10(17) . . ?
H15C C151 H15D 108.2 . . ?
C152 C151 H15C 109.6 . . ?
C152 C151 H15D 109.6 . . ?
C151 C152 H15E 109.3 . . ?
C151 C152 H15F 109.3 . . ?
H15E C152 H15F 108.0 . . ?
C153 C152 C151 111.64(19) . . ?
C153 C152 H15E 109.3 . . ?
C153 C152 H15F 109.3 . . ?
C152 C153 H15G 109.5 . . ?
C152 C153 H15H 109.5 . . ?
C152 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C142 N15 C138 111.27(15) . . ?
C146 N15 C138 106.97(15) . . ?
C146 N15 C142 110.76(15) . . ?
C146 N15 C150 110.99(15) . . ?
C150 N15 C138 111.26(15) . . ?
C150 N15 C142 105.65(15) . . ?
H7A O7 H7B 102(3) . . ?
H8A O8 H8B 104(3) . . ?
H9A O9 H9B 93(3) . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.388(3) . ?
C1 C5 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 C4 1.523(3) . ?
C3 N1 1.348(3) . ?
C4 N2 1.323(3) . ?
C4 O1 1.253(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.520(3) . ?
C6 N1 1.342(3) . ?
C7 N3 1.322(3) . ?
C7 O2 1.253(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.389(3) . ?
C8 N2 1.389(3) . ?
C9 C10 1.384(3) . ?
C9 F1 1.344(2) . ?
C10 C11 1.375(3) . ?
C10 F2 1.344(2) . ?
C11 C12 1.385(3) . ?
C11 F3 1.337(2) . ?
C12 C13 1.384(3) . ?
C12 F4 1.339(2) . ?
C13 F5 1.352(2) . ?
C14 C15 1.398(3) . ?
C14 C19 1.387(3) . ?
C14 N3 1.398(3) . ?
C15 C16 1.385(3) . ?
C15 F6 1.345(2) . ?
C16 C17 1.373(3) . ?
C16 F7 1.345(2) . ?
C17 C18 1.374(3) . ?
C17 F8 1.345(2) . ?
C18 C19 1.378(3) . ?
C18 F9 1.347(2) . ?
C19 F10 1.353(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C24 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C23 1.522(3) . ?
C22 N4 1.342(3) . ?
C23 N5A 1.298(4) . ?
C23 N5B 1.369(9) . ?
C23 O3A 1.271(3) . ?
C23 O3B 1.221(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.523(3) . ?
C25 N4 1.342(3) . ?
C26 N6 1.325(3) . ?
C26 O4 1.253(2) . ?
C27A C28A 1.394(4) . ?
C27A C32A 1.397(4) . ?
C27A N5A 1.390(4) . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C27B N5B 1.420(9) . ?
C28B C29B 1.3900 . ?
C28B F21B 1.319(7) . ?
C29B C30B 1.3900 . ?
C29B F22B 1.343(7) . ?
C30B C31B 1.3900 . ?
C30B F23B 1.29(3) . ?
C31B C32B 1.3900 . ?
C31B F24B 1.321(8) . ?
C32B F25B 1.303(7) . ?
C28A C29A 1.386(4) . ?
C28A F21A 1.342(4) . ?
C29A C30A 1.373(4) . ?
C29A F22A 1.340(4) . ?
C30A C31A 1.388(4) . ?
C30A F23A 1.350(10) . ?
C31A C32A 1.378(4) . ?
C31A F24A 1.346(4) . ?
C32A F25A 1.360(4) . ?
C33 C34 1.390(3) . ?
C33 C38 1.395(3) . ?
C33 N6 1.391(3) . ?
C34 C35 1.384(3) . ?
C34 F26 1.350(2) . ?
C35 C36 1.386(3) . ?
C35 F27 1.341(2) . ?
C36 C37 1.372(3) . ?
C36 F28 1.339(2) . ?
C37 C38 1.373(3) . ?
C37 F29 1.354(2) . ?
C38 F30 1.352(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C39 C43 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(3) . ?
C41 C42 1.517(3) . ?
C41 N7 1.340(3) . ?
C42 N8 1.323(3) . ?
C42 O5 1.260(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C44 C45 1.523(3) . ?
C44 N7 1.344(3) . ?
C45 N9 1.323(3) . ?
C45 O6 1.253(2) . ?
C46 C47 1.392(3) . ?
C46 C51 1.394(3) . ?
C46 N8 1.394(3) . ?
C47 C48 1.389(3) . ?
C47 F35 1.354(2) . ?
C48 C49 1.376(3) . ?
C48 F34 1.346(2) . ?
C49 C50 1.380(3) . ?
C49 F33 1.341(2) . ?
C50 C51 1.378(3) . ?
C50 F32 1.343(2) . ?
C51 F31 1.343(2) . ?
C52 C53 1.397(3) . ?
C52 C57 1.397(3) . ?
C52 N9 1.390(2) . ?
C53 C54 1.377(3) . ?
C53 F36 1.350(2) . ?
C54 C55 1.378(3) . ?
C54 F37 1.351(2) . ?
C55 C56 1.377(3) . ?
C55 F38 1.342(2) . ?
C56 C57 1.376(3) . ?
C56 F39 1.350(2) . ?
C57 F40 1.346(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.517(3) . ?
C58 N10 1.528(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.529(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.524(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.518(3) . ?
C62 N10 1.527(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.531(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.523(3) . ?
C66 N10 1.517(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.525(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.527(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.518(3) . ?
C70 N10 1.519(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.533(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.533(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.517(3) . ?
C74 N11 1.522(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.528(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.521(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.518(3) . ?
C78 N11 1.527(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.528(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.528(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.523(3) . ?
C82 N11 1.522(2) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.524(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.523(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.518(3) . ?
C86 N11 1.521(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.534(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.514(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.514(3) . ?
C90 N12 1.526(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.524(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.518(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.517(3) . ?
C94 N12 1.529(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.528(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.516(3) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.523(3) . ?
C98 N12 1.517(2) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.536(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.515(3) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 C103 1.520(3) . ?
C102 N12 1.523(2) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 C104 1.528(3) . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.521(3) . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C106 C107 1.520(3) . ?
C106 N13 1.515(2) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C107 C108 1.533(3) . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 C109 1.526(3) . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.516(3) . ?
C110 N13 1.525(2) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.534(3) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.522(3) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C115 1.521(3) . ?
C114 N13 1.526(2) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.522(3) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 C117 1.522(3) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C118 C119 1.515(3) . ?
C118 N13 1.518(2) . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C119 C120 1.531(3) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.515(3) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 C123 1.514(3) . ?
C122 N14 1.517(3) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C123 C124 1.528(3) . ?
C124 H12J 0.9900 . ?
C124 H12K 0.9900 . ?
C124 C125 1.527(4) . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C126 C127 1.517(3) . ?
C126 N14 1.516(2) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C127 C128 1.526(3) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C128 C129 1.521(3) . ?
C129 H12U 0.9800 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.519(3) . ?
C130 N14 1.530(3) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.528(3) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C132 C133 1.547(5) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 C135 1.514(3) . ?
C134 N14 1.523(2) . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C135 C136 1.531(3) . ?
C136 H13N 0.9900 . ?
C136 H13O 0.9900 . ?
C136 C137 1.524(3) . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C138 C139 1.526(3) . ?
C138 N15 1.529(3) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C139 C140 1.528(3) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.524(3) . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 C143 1.519(3) . ?
C142 N15 1.525(2) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C143 C144 1.536(3) . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C144 C145 1.486(4) . ?
C145 H14L 0.9800 . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C146 C147 1.520(3) . ?
C146 N15 1.521(3) . ?
C147 H14Q 0.9900 . ?
C147 H14R 0.9900 . ?
C147 C148 1.523(3) . ?
C148 H14S 0.9900 . ?
C148 H14T 0.9900 . ?
C148 C149 1.521(3) . ?
C149 H14U 0.9800 . ?
C149 H14V 0.9800 . ?
C149 H14W 0.9800 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.521(3) . ?
C150 N15 1.523(3) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.528(3) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
C152 C153 1.524(3) . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
O7 H7A 0.92(3) . ?
O7 H7B 0.84(3) . ?
O8 H8A 0.96(3) . ?
O8 H8B 0.95(3) . ?
O9 H9A 0.89(3) . ?
O9 H9B 0.94(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A N2 0.92(3) 1.98(3) 2.894(2) 174(3) . yes
O7 H7B N3 0.84(3) 2.14(3) 2.968(2) 173(3) . yes
O8 H8A N6 0.96(3) 1.93(3) 2.882(2) 171(3) . yes
O8 H8B N5A 0.95(3) 2.05(3) 2.990(4) 169(3) . yes
O8 H8B N5B 0.95(3) 1.84(3) 2.786(9) 174(3) . yes
O9 H9A N9 0.89(3) 2.03(3) 2.909(2) 170(3) . yes
O9 H9B N8 0.94(3) 2.03(3) 2.962(2) 170(3) . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 178.1(2) . . . . ?
C1 C2 C3 N1 -0.8(3) . . . . ?
C1 C5 C6 C7 174.1(2) . . . . ?
C1 C5 C6 N1 -2.0(3) . . . . ?
C2 C1 C5 C6 0.1(4) . . . . ?
C2 C3 C4 N2 -178.43(19) . . . . ?
C2 C3 C4 O1 -1.3(3) . . . . ?
C2 C3 N1 C6 -1.0(3) . . . . ?
C3 C4 N2 C8 -178.42(17) . . . . ?
C4 C3 N1 C6 -179.95(17) . . . . ?
C5 C1 C2 C3 1.2(4) . . . . ?
C5 C6 C7 N3 159.5(2) . . . . ?
C5 C6 C7 O2 -20.9(3) . . . . ?
C5 C6 N1 C3 2.4(3) . . . . ?
C6 C7 N3 C14 169.67(17) . . . . ?
C7 C6 N1 C3 -173.68(17) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C8 C9 C10 F2 -179.71(18) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
C9 C8 C13 F5 178.97(17) . . . . ?
C9 C8 N2 C4 58.6(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C11 F3 179.11(18) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C10 C11 C12 F4 -178.21(18) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C11 C12 C13 F5 179.89(18) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C13 C8 C9 F1 -176.53(17) . . . . ?
C13 C8 N2 C4 -128.2(2) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C14 C15 C16 F7 -179.47(17) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C15 C14 C19 F10 179.70(18) . . . . ?
C15 C14 N3 C7 118.8(2) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 F8 179.49(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C17 C18 F9 -179.83(19) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C17 C18 C19 F10 -179.22(19) . . . . ?
C19 C14 C15 C16 -1.2(3) . . . . ?
C19 C14 C15 F6 178.52(17) . . . . ?
C19 C14 N3 C7 -67.6(3) . . . . ?
F1 C9 C10 C11 177.86(18) . . . . ?
F1 C9 C10 F2 -2.1(3) . . . . ?
F2 C10 C11 C12 178.52(18) . . . . ?
F2 C10 C11 F3 -0.9(3) . . . . ?
F3 C11 C12 C13 -179.22(18) . . . . ?
F3 C11 C12 F4 1.2(3) . . . . ?
F4 C12 C13 C8 179.54(18) . . . . ?
F4 C12 C13 F5 -0.5(3) . . . . ?
F6 C15 C16 C17 -178.62(18) . . . . ?
F6 C15 C16 F7 0.8(3) . . . . ?
F7 C16 C17 C18 -179.95(19) . . . . ?
F7 C16 C17 F8 0.1(3) . . . . ?
F8 C17 C18 C19 -179.87(19) . . . . ?
F8 C17 C18 F9 0.1(3) . . . . ?
F9 C18 C19 C14 179.7(2) . . . . ?
F9 C18 C19 F10 0.8(3) . . . . ?
N1 C3 C4 N2 0.5(3) . . . . ?
N1 C3 C4 O1 177.65(18) . . . . ?
N1 C6 C7 N3 -24.2(3) . . . . ?
N1 C6 C7 O2 155.36(19) . . . . ?
N2 C8 C9 C10 174.46(19) . . . . ?
N2 C8 C9 F1 -3.1(3) . . . . ?
N2 C8 C13 C12 -174.94(19) . . . . ?
N2 C8 C13 F5 5.1(3) . . . . ?
N3 C14 C15 C16 172.85(18) . . . . ?
N3 C14 C15 F6 -7.4(3) . . . . ?
N3 C14 C19 C18 -173.2(2) . . . . ?
N3 C14 C19 F10 5.7(3) . . . . ?
O1 C4 N2 C8 4.8(3) . . . . ?
O2 C7 N3 C14 -9.9(3) . . . . ?
C20 C21 C22 C23 -174.6(2) . . . . ?
C20 C21 C22 N4 1.7(3) . . . . ?
C20 C24 C25 C26 -177.2(2) . . . . ?
C20 C24 C25 N4 1.7(3) . . . . ?
C21 C20 C24 C25 -1.5(4) . . . . ?
C21 C22 C23 N5A -161.4(3) . . . . ?
C21 C22 C23 N5B 179.1(5) . . . . ?
C21 C22 C23 O3A 21.0(3) . . . . ?
C21 C22 C23 O3B -6.8(6) . . . . ?
C21 C22 N4 C25 -1.6(3) . . . . ?
C22 C23 N5A C27A -170.2(2) . . . . ?
C22 C23 N5B C27B -175.6(5) . . . . ?
C23 C22 N4 C25 174.70(17) . . . . ?
C24 C20 C21 C22 0.0(4) . . . . ?
C24 C25 C26 N6 177.75(19) . . . . ?
C24 C25 C26 O4 0.0(3) . . . . ?
C24 C25 N4 C22 -0.1(3) . . . . ?
C25 C26 N6 C33 178.84(17) . . . . ?
C26 C25 N4 C22 178.80(17) . . . . ?
C27A C28A C29A C30A 0.2(7) . . . . ?
C27A C28A C29A F22A -179.9(4) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B F22B -179.2(9) . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
C28B C27B C32B F25B -178.9(11) . . . . ?
C28B C27B N5B C23 109.5(9) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C28B C29B C30B F23B 172.9(17) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C29B C30B C31B F24B 177.8(12) . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C30B C31B C32B F25B 179.0(10) . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C32B C27B C28B F21B -177.6(9) . . . . ?
C32B C27B N5B C23 -77.7(9) . . . . ?
C28A C27A C32A C31A 1.5(5) . . . . ?
C28A C27A C32A F25A -178.6(4) . . . . ?
C28A C27A N5A C23 74.7(5) . . . . ?
C28A C29A C30A C31A -0.7(7) . . . . ?
C28A C29A C30A F23A -178.1(6) . . . . ?
C29A C30A C31A C32A 1.6(6) . . . . ?
C29A C30A C31A F24A -179.2(5) . . . . ?
C30A C31A C32A C27A -2.2(5) . . . . ?
C30A C31A C32A F25A 178.0(4) . . . . ?
C32A C27A C28A C29A -0.6(5) . . . . ?
C32A C27A C28A F21A 179.3(4) . . . . ?
C32A C27A N5A C23 -111.6(4) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C33 C34 C35 F27 179.37(18) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C34 C33 C38 F30 -179.36(17) . . . . ?
C34 C33 N6 C26 -60.6(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C34 C35 C36 F28 -179.56(18) . . . . ?
C35 C36 C37 C38 -1.3(3) . . . . ?
C35 C36 C37 F29 178.34(18) . . . . ?
C36 C37 C38 C33 0.1(3) . . . . ?
C36 C37 C38 F30 -179.64(18) . . . . ?
C38 C33 C34 C35 -0.7(3) . . . . ?
C38 C33 C34 F26 176.62(17) . . . . ?
C38 C33 N6 C26 127.1(2) . . . . ?
F21A C28A C29A C30A -179.7(4) . . . . ?
F21A C28A C29A F22A 0.2(6) . . . . ?
F21B C28B C29B C30B 177.5(9) . . . . ?
F21B C28B C29B F22B -1.7(10) . . . . ?
F22A C29A C30A C31A 179.3(4) . . . . ?
F22A C29A C30A F23A 2.0(8) . . . . ?
F22B C29B C30B C31B 179.2(10) . . . . ?
F22B C29B C30B F23B -8.0(16) . . . . ?
F23A C30A C31A C32A 179.1(6) . . . . ?
F23A C30A C31A F24A -1.7(7) . . . . ?
F23B C30B C31B C32B -172.2(19) . . . . ?
F23B C30B C31B F24B 5.6(17) . . . . ?
F24A C31A C32A C27A 178.6(4) . . . . ?
F24A C31A C32A F25A -1.3(5) . . . . ?
F24B C31B C32B C27B -177.6(13) . . . . ?
F24B C31B C32B F25B 1.4(11) . . . . ?
F26 C34 C35 C36 -177.88(17) . . . . ?
F26 C34 C35 F27 2.0(3) . . . . ?
F27 C35 C36 C37 -178.34(18) . . . . ?
F27 C35 C36 F28 0.6(3) . . . . ?
F28 C36 C37 C38 179.74(19) . . . . ?
F28 C36 C37 F29 -0.6(3) . . . . ?
F29 C37 C38 C33 -179.59(18) . . . . ?
F29 C37 C38 F30 0.7(3) . . . . ?
N4 C22 C23 N5A 22.3(3) . . . . ?
N4 C22 C23 N5B 2.7(5) . . . . ?
N4 C22 C23 O3A -155.4(3) . . . . ?
N4 C22 C23 O3B 176.8(6) . . . . ?
N4 C25 C26 N6 -1.2(3) . . . . ?
N4 C25 C26 O4 -178.97(18) . . . . ?
N5A C27A C28A C29A 173.9(4) . . . . ?
N5A C27A C28A F21A -6.2(6) . . . . ?
N5A C27A C32A C31A -172.7(4) . . . . ?
N5A C27A C32A F25A 7.2(5) . . . . ?
N5B C27B C28B C29B 172.7(9) . . . . ?
N5B C27B C28B F21B -4.8(9) . . . . ?
N5B C27B C32B C31B -172.8(9) . . . . ?
N5B C27B C32B F25B 8.3(11) . . . . ?
N6 C33 C34 C35 -173.33(19) . . . . ?
N6 C33 C34 F26 4.0(3) . . . . ?
N6 C33 C38 C37 174.04(19) . . . . ?
N6 C33 C38 F30 -6.2(3) . . . . ?
O3A C23 N5A C27A 7.1(4) . . . . ?
O3B C23 N5B C27B 10.8(10) . . . . ?
O4 C26 N6 C33 -3.7(3) . . . . ?
C39 C40 C41 C42 174.0(2) . . . . ?
C39 C40 C41 N7 -1.2(3) . . . . ?
C39 C43 C44 C45 178.1(2) . . . . ?
C39 C43 C44 N7 -1.1(3) . . . . ?
C40 C39 C43 C44 1.4(4) . . . . ?
C40 C41 C42 N8 160.2(2) . . . . ?
C40 C41 C42 O5 -20.3(3) . . . . ?
C40 C41 N7 C44 1.5(3) . . . . ?
C41 C42 N8 C46 168.35(17) . . . . ?
C42 C41 N7 C44 -173.68(17) . . . . ?
C43 C39 C40 C41 -0.3(4) . . . . ?
C43 C44 C45 N9 178.37(19) . . . . ?
C43 C44 C45 O6 -3.3(3) . . . . ?
C43 C44 N7 C41 -0.4(3) . . . . ?
C44 C45 N9 C52 -179.08(17) . . . . ?
C45 C44 N7 C41 -179.62(17) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C46 C47 C48 F34 -179.65(17) . . . . ?
C47 C46 C51 C50 1.8(3) . . . . ?
C47 C46 C51 F31 179.42(18) . . . . ?
C47 C46 N8 C42 118.7(2) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C47 C48 C49 F33 -179.12(18) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C48 C49 C50 F32 -179.19(19) . . . . ?
C49 C50 C51 C46 -1.3(3) . . . . ?
C49 C50 C51 F31 -178.97(19) . . . . ?
C51 C46 C47 C48 -1.5(3) . . . . ?
C51 C46 C47 F35 178.75(17) . . . . ?
C51 C46 N8 C42 -68.2(3) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C52 C53 C54 F37 -179.69(18) . . . . ?
C53 C52 C57 C56 -1.9(3) . . . . ?
C53 C52 C57 F40 179.70(17) . . . . ?
C53 C52 N9 C45 60.1(3) . . . . ?
C53 C54 C55 C56 -1.8(3) . . . . ?
C53 C54 C55 F38 178.04(18) . . . . ?
C54 C55 C56 C57 1.5(3) . . . . ?
C54 C55 C56 F39 -178.18(18) . . . . ?
C55 C56 C57 C52 0.4(3) . . . . ?
C55 C56 C57 F40 178.87(18) . . . . ?
C57 C52 C53 C54 1.5(3) . . . . ?
C57 C52 C53 F36 -176.38(17) . . . . ?
C57 C52 N9 C45 -126.4(2) . . . . ?
F32 C50 C51 C46 178.23(19) . . . . ?
F32 C50 C51 F31 0.6(3) . . . . ?
F33 C49 C50 C51 179.44(19) . . . . ?
F33 C49 C50 F32 -0.1(3) . . . . ?
F34 C48 C49 C50 -179.73(18) . . . . ?
F34 C48 C49 F33 1.2(3) . . . . ?
F35 C47 C48 C49 -179.56(17) . . . . ?
F35 C47 C48 F34 0.1(3) . . . . ?
F36 C53 C54 C55 178.21(17) . . . . ?
F36 C53 C54 F37 -1.7(3) . . . . ?
F37 C54 C55 C56 178.13(18) . . . . ?
F37 C54 C55 F38 -2.0(3) . . . . ?
F38 C55 C56 C57 -178.36(18) . . . . ?
F38 C55 C56 F39 2.0(3) . . . . ?
F39 C56 C57 C52 -179.93(18) . . . . ?
F39 C56 C57 F40 -1.5(3) . . . . ?
N7 C41 C42 N8 -24.4(3) . . . . ?
N7 C41 C42 O5 155.07(19) . . . . ?
N7 C44 C45 N9 -2.3(3) . . . . ?
N7 C44 C45 O6 176.01(18) . . . . ?
N8 C46 C47 C48 172.12(18) . . . . ?
N8 C46 C47 F35 -7.7(3) . . . . ?
N8 C46 C51 C50 -171.8(2) . . . . ?
N8 C46 C51 F31 5.8(3) . . . . ?
N9 C52 C53 C54 175.37(19) . . . . ?
N9 C52 C53 F36 -2.5(3) . . . . ?
N9 C52 C57 C56 -176.07(19) . . . . ?
N9 C52 C57 F40 5.5(3) . . . . ?
O5 C42 N8 C46 -11.1(3) . . . . ?
O6 C45 N9 C52 2.8(3) . . . . ?
C58 C59 C60 C61 172.49(18) . . . . ?
C59 C58 N10 C62 -53.2(2) . . . . ?
C59 C58 N10 C66 -174.68(16) . . . . ?
C59 C58 N10 C70 64.2(2) . . . . ?
C62 C63 C64 C65 179.13(18) . . . . ?
C63 C62 N10 C58 -57.6(2) . . . . ?
C63 C62 N10 C66 61.1(2) . . . . ?
C63 C62 N10 C70 -177.87(17) . . . . ?
C66 C67 C68 C69 175.28(19) . . . . ?
C67 C66 N10 C58 177.99(16) . . . . ?
C67 C66 N10 C62 56.4(2) . . . . ?
C67 C66 N10 C70 -61.4(2) . . . . ?
C70 C71 C72 C73 -179.3(2) . . . . ?
C71 C70 N10 C58 67.5(2) . . . . ?
C71 C70 N10 C62 -171.74(17) . . . . ?
C71 C70 N10 C66 -50.7(2) . . . . ?
N10 C58 C59 C60 175.63(16) . . . . ?
N10 C62 C63 C64 165.83(17) . . . . ?
N10 C66 C67 C68 170.69(17) . . . . ?
N10 C70 C71 C72 -166.84(18) . . . . ?
C74 C75 C76 C77 -178.7(2) . . . . ?
C75 C74 N11 C78 -58.2(2) . . . . ?
C75 C74 N11 C82 60.9(2) . . . . ?
C75 C74 N11 C86 -179.02(18) . . . . ?
C78 C79 C80 C81 175.25(18) . . . . ?
C79 C78 N11 C74 -60.9(2) . . . . ?
C79 C78 N11 C82 177.66(16) . . . . ?
C79 C78 N11 C86 56.8(2) . . . . ?
C82 C83 C84 C85 178.9(2) . . . . ?
C83 C82 N11 C74 55.3(2) . . . . ?
C83 C82 N11 C78 176.76(16) . . . . ?
C83 C82 N11 C86 -62.1(2) . . . . ?
C86 C87 C88 C89 78.0(3) . . . . ?
C87 C86 N11 C74 -173.55(17) . . . . ?
C87 C86 N11 C78 65.6(2) . . . . ?
C87 C86 N11 C82 -53.2(2) . . . . ?
N11 C74 C75 C76 175.13(18) . . . . ?
N11 C78 C79 C80 168.02(16) . . . . ?
N11 C82 C83 C84 171.73(18) . . . . ?
N11 C86 C87 C88 -168.46(17) . . . . ?
C90 C91 C92 C93 178.8(2) . . . . ?
C91 C90 N12 C94 57.6(2) . . . . ?
C91 C90 N12 C98 178.32(17) . . . . ?
C91 C90 N12 C102 -61.4(2) . . . . ?
C94 C95 C96 C97 -174.60(18) . . . . ?
C95 C94 N12 C90 59.9(2) . . . . ?
C95 C94 N12 C98 -57.5(2) . . . . ?
C95 C94 N12 C102 -178.43(17) . . . . ?
C98 C99 C100 C101 -76.2(3) . . . . ?
C99 C98 N12 C90 173.76(17) . . . . ?
C99 C98 N12 C94 -65.5(2) . . . . ?
C99 C98 N12 C102 53.1(2) . . . . ?
C102 C103 C104 C105 -178.6(2) . . . . ?
C103 C102 N12 C90 -55.8(2) . . . . ?
C103 C102 N12 C94 -177.36(17) . . . . ?
C103 C102 N12 C98 61.4(2) . . . . ?
N12 C90 C91 C92 -174.53(17) . . . . ?
N12 C94 C95 C96 -168.85(16) . . . . ?
N12 C98 C99 C100 169.58(18) . . . . ?
N12 C102 C103 C104 -171.91(18) . . . . ?
C106 C107 C108 C109 179.88(18) . . . . ?
C107 C106 N13 C110 58.2(2) . . . . ?
C107 C106 N13 C114 178.92(16) . . . . ?
C107 C106 N13 C118 -60.5(2) . . . . ?
C110 C111 C112 C113 -174.33(18) . . . . ?
C111 C110 N13 C106 56.1(2) . . . . ?
C111 C110 N13 C114 -61.5(2) . . . . ?
C111 C110 N13 C118 177.94(17) . . . . ?
C114 C115 C116 C117 178.2(2) . . . . ?
C115 C114 N13 C106 174.36(17) . . . . ?
C115 C114 N13 C110 -64.4(2) . . . . ?
C115 C114 N13 C118 53.3(2) . . . . ?
C118 C119 C120 C121 -176.15(19) . . . . ?
C119 C118 N13 C106 -55.4(2) . . . . ?
C119 C118 N13 C110 -177.34(16) . . . . ?
C119 C118 N13 C114 62.1(2) . . . . ?
N13 C106 C107 C108 -167.20(17) . . . . ?
N13 C110 C111 C112 -174.18(16) . . . . ?
N13 C114 C115 C116 166.72(17) . . . . ?
N13 C118 C119 C120 -172.08(17) . . . . ?
C122 C123 C124 C125 -174.9(2) . . . . ?
C123 C122 N14 C126 63.5(2) . . . . ?
C123 C122 N14 C130 -175.65(17) . . . . ?
C123 C122 N14 C134 -55.5(2) . . . . ?
C126 C127 C128 C129 176.4(2) . . . . ?
C127 C126 N14 C122 56.5(2) . . . . ?
C127 C126 N14 C130 -61.6(2) . . . . ?
C127 C126 N14 C134 178.46(17) . . . . ?
C130 C131 C132 C133 -179.9(2) . . . . ?
C131 C130 N14 C122 -172.82(18) . . . . ?
C131 C130 N14 C126 -51.5(2) . . . . ?
C131 C130 N14 C134 66.1(2) . . . . ?
C134 C135 C136 C137 170.79(18) . . . . ?
C135 C134 N14 C122 -52.1(2) . . . . ?
C135 C134 N14 C126 -174.03(17) . . . . ?
C135 C134 N14 C130 65.6(2) . . . . ?
N14 C122 C123 C124 166.17(18) . . . . ?
N14 C126 C127 C128 170.95(18) . . . . ?
N14 C130 C131 C132 -166.2(2) . . . . ?
N14 C134 C135 C136 174.66(16) . . . . ?
C138 C139 C140 C141 176.73(18) . . . . ?
C139 C138 N15 C142 54.5(2) . . . . ?
C139 C138 N15 C146 175.58(17) . . . . ?
C139 C138 N15 C150 -63.0(2) . . . . ?
C142 C143 C144 C145 76.9(3) . . . . ?
C143 C142 N15 C138 64.6(2) . . . . ?
C143 C142 N15 C146 -54.3(2) . . . . ?
C143 C142 N15 C150 -174.52(18) . . . . ?
C146 C147 C148 C149 177.9(2) . . . . ?
C147 C146 N15 C138 177.11(17) . . . . ?
C147 C146 N15 C142 -61.5(2) . . . . ?
C147 C146 N15 C150 55.6(2) . . . . ?
C150 C151 C152 C153 179.37(19) . . . . ?
C151 C150 N15 C138 -60.6(2) . . . . ?
C151 C150 N15 C142 178.52(17) . . . . ?
C151 C150 N15 C146 58.4(2) . . . . ?
N15 C138 C139 C140 168.07(16) . . . . ?
N15 C142 C143 C144 -170.30(19) . . . . ?
N15 C146 C147 C148 174.15(18) . . . . ?
N15 C150 C151 C152 174.46(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(5)
2 0.50(5)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 -0.9993 -0.0003 0.0392 0.0200 -0.0022
0.0007 0.9989 -0.0001 -0.0024 -0.0440 -0.0017
-3.0038 0.0060 -0.9993 -0.1036 0.0681 0.1015
2.9940 0.0041 -1.0016 0.1174 -0.0759 0.0781
-0.9996 0.0003 0.0004 -0.0368 0.0240 0.0039
0.9996 -0.0003 -0.0004 0.0368 -0.0240 -0.0039
-0.0064 5.0047 -2.0013 0.0017 -0.2278 0.1713
-0.0007 -0.9989 0.0001 0.0024 0.0440 0.0017
2.9920 -2.9927 -1.0013 0.1246 0.0562 0.0831
-3.0018 3.0028 -0.9996 -0.1108 -0.0639 0.0965
-0.9990 0.9993 0.0003 -0.0392 -0.0200 0.0022
-1.0059 -1.9925 -0.9999 -0.0251 0.1082 0.0971
-1.9901 -1.0084 2.0017 -0.0850 0.0997 -0.1702
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 0.000 -0.879 360.2 13.5 '1.5 (OH2)'
2 0.333 0.667 -0.900 365.6 13.8 '1.5 (OH2)'
3 0.667 0.333 -0.650 365.6 13.8 '1.5 (OH2)'
