#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:02:02 +0200 (Wed 05 de Jul de 2023) $
#$Revision: 284975 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/68/7246848.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_7246848
loop_
_publ_author_name
'Jones, Rebecca L.'
'Morris, Louis J.'
'Collins Rice, Clement G.'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Hydrogen-bonding and resonance stabilisation effects in cationic
 bis(iminium) phenoxide diacids.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15463
_journal_page_last               15468
_journal_paper_doi               10.1039/d3cp01881d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C36 H49 N2 O, 2(C6 H6), B F4'
_chemical_formula_sum            'C48 H61 B F4 N2 O'
_chemical_formula_weight         768.79
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-11 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.300(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0916(3)
_cell_length_b                   17.0966(2)
_cell_length_c                   17.6141(2)
_cell_measurement_reflns_used    27861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9100
_cell_measurement_theta_min      3.8760
_cell_volume                     4531.80(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
ORTEP3 for Windows
Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51829
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         3.848
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       shard
_exptl_crystal_F_000             1648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 6965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         17710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+0.6126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                16472
_reflns_number_total             17710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp01881d2.cif
_cod_data_source_block           008ZRT21
_cod_depositor_comments
'Adding full bibliography for 7246848--7246849.cif.'
_cod_original_cell_volume        4531.80(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246848
_shelx_shelxl_version_number     2018/3
_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_min   0.790
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.494(3) 0.873(3) 0.222(3) 0.053(11) Uiso 1 1 d . . . . .
H4 H 0.939(2) 0.883(2) 0.220(2) 0.040(8) Uiso 1 1 d . . . . .
H3A H 0.942(2) 0.972(2) 0.412(2) 0.034(8) Uiso 1 1 d . . . . .
H2 H 0.527(2) 0.975(2) 0.060(2) 0.041(9) Uiso 1 1 d . . . . .
C1 C 0.40846(16) 0.90180(15) 0.06910(15) 0.0307(4) Uani 1 1 d . . . . .
C2 C 0.35064(17) 0.86019(16) 0.09306(16) 0.0337(5) Uani 1 1 d . . . . .
C3 C 0.26385(16) 0.83971(15) 0.03089(17) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.227561 0.811791 0.049030 0.041 Uiso 1 1 calc R U . . .
C4 C 0.22901(16) 0.85853(15) -0.05576(16) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.28391(16) 0.90107(15) -0.07920(15) 0.0328(5) Uani 1 1 d . . . . .
H5 H 0.261282 0.915827 -0.137876 0.039 Uiso 1 1 calc R U . . .
C6 C 0.37104(16) 0.92309(15) -0.02015(15) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.38132(18) 0.83667(17) 0.18015(17) 0.0387(5) Uani 1 1 d . . . . .
H7 H 0.342104 0.808215 0.194106 0.046 Uiso 1 1 calc R U . . .
C8 C 0.49406(18) 0.82404(19) 0.32859(17) 0.0410(6) Uani 1 1 d . . . . .
C9 C 0.4865(2) 0.8721(2) 0.38829(19) 0.0508(7) Uani 1 1 d . . . . .
C10 C 0.5193(2) 0.8426(3) 0.4719(2) 0.0595(9) Uani 1 1 d . . . . .
H10 H 0.517068 0.873970 0.515305 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5549(2) 0.7684(3) 0.4920(2) 0.0590(9) Uani 1 1 d . . . . .
H11 H 0.575778 0.748913 0.548911 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5605(2) 0.7222(2) 0.4310(2) 0.0532(8) Uani 1 1 d . . . . .
H12 H 0.584876 0.671115 0.446335 0.064 Uiso 1 1 calc R U . . .
C13 C 0.53096(19) 0.7489(2) 0.34679(19) 0.0449(6) Uani 1 1 d . . . . .
C14 C 0.4425(3) 0.9521(3) 0.3658(2) 0.0643(10) Uani 1 1 d . . . . .
H14 H 0.441865 0.970542 0.311616 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3449(4) 0.9435(4) 0.3481(4) 0.0941(18) Uani 1 1 d . . . . .
H15A H 0.314130 0.905147 0.302004 0.141 Uiso 1 1 calc R U . . .
H15B H 0.314787 0.994146 0.330451 0.141 Uiso 1 1 calc R U . . .
H15C H 0.344203 0.925727 0.400665 0.141 Uiso 1 1 calc R U . . .
C16 C 0.4900(6) 1.0124(4) 0.4350(4) 0.118(3) Uani 1 1 d . . . . .
H16A H 0.494188 0.993927 0.489460 0.177 Uiso 1 1 calc R U . . .
H16B H 0.456915 1.061687 0.418322 0.177 Uiso 1 1 calc R U . . .
H16C H 0.549908 1.020672 0.442191 0.177 Uiso 1 1 calc R U . . .
C17 C 0.5434(2) 0.7008(2) 0.2807(2) 0.0535(7) Uani 1 1 d . . . . .
H17 H 0.494548 0.715235 0.222400 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5397(3) 0.6129(3) 0.2907(3) 0.0746(11) Uani 1 1 d . . . . .
H18A H 0.592296 0.595853 0.343203 0.112 Uiso 1 1 calc R U . . .
H18B H 0.538400 0.586679 0.240595 0.112 Uiso 1 1 calc R U . . .
H18C H 0.486028 0.599370 0.294611 0.112 Uiso 1 1 calc R U . . .
C19 C 0.6313(4) 0.7233(3) 0.2836(4) 0.0773(13) Uani 1 1 d . . . . .
H19A H 0.680624 0.709332 0.339994 0.116 Uiso 1 1 calc R U . . .
H19B H 0.632133 0.779732 0.274454 0.116 Uiso 1 1 calc R U . . .
H19C H 0.637398 0.695134 0.238250 0.116 Uiso 1 1 calc R U . . .
C20 C 0.42338(17) 0.96455(15) -0.05049(16) 0.0329(5) Uani 1 1 d . . . . .
H20 H 0.397415 0.978119 -0.109800 0.039 Uiso 1 1 calc R U . . .
C21 C 0.56185(16) 1.02305(17) -0.02874(16) 0.0355(5) Uani 1 1 d . . . . .
C22 C 0.57938(19) 1.10254(18) -0.01084(19) 0.0426(6) Uani 1 1 d . . . . .
C23 C 0.6350(2) 1.1373(2) -0.0385(2) 0.0512(7) Uani 1 1 d . . . . .
H23 H 0.648753 1.191324 -0.027611 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6708(2) 1.0952(2) -0.0815(2) 0.0523(8) Uani 1 1 d . . . . .
H24 H 0.707668 1.120596 -0.100649 0.063 Uiso 1 1 calc R U . . .
C25 C 0.65340(19) 1.0170(2) -0.09665(19) 0.0471(7) Uani 1 1 d . . . . .
H25 H 0.679177 0.988728 -0.125669 0.056 Uiso 1 1 calc R U . . .
C26 C 0.59840(17) 0.97773(18) -0.07030(15) 0.0378(5) Uani 1 1 d . . . . .
C27 C 0.5375(2) 1.1487(2) 0.0343(2) 0.0530(7) Uani 1 1 d . . . . .
H27 H 0.521580 1.110806 0.068097 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4523(3) 1.1868(4) -0.0322(4) 0.0883(16) Uani 1 1 d . . . . .
H28A H 0.466451 1.227667 -0.062720 0.132 Uiso 1 1 calc R U . . .
H28B H 0.421046 1.210066 -0.003246 0.132 Uiso 1 1 calc R U . . .
H28C H 0.414227 1.147274 -0.073510 0.132 Uiso 1 1 calc R U . . .
C29 C 0.5994(3) 1.2096(3) 0.0969(3) 0.0677(10) Uani 1 1 d . . . . .
H29A H 0.612693 1.249621 0.064835 0.102 Uiso 1 1 calc R U . . .
H29B H 0.654725 1.184318 0.138462 0.102 Uiso 1 1 calc R U . . .
H29C H 0.570666 1.234000 0.127572 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5800(2) 0.89104(19) -0.08758(18) 0.0438(6) Uani 1 1 d . . . . .
H30 H 0.556606 0.871059 -0.048848 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5083(2) 0.8779(2) -0.1812(2) 0.0567(8) Uani 1 1 d . . . . .
H31A H 0.453807 0.905362 -0.191521 0.085 Uiso 1 1 calc R U . . .
H31B H 0.496001 0.821772 -0.191409 0.085 Uiso 1 1 calc R U . . .
H31C H 0.529268 0.898055 -0.220430 0.085 Uiso 1 1 calc R U . . .
C32 C 0.6627(2) 0.8436(2) -0.0699(2) 0.0575(8) Uani 1 1 d . . . . .
H32A H 0.684812 0.860096 -0.109514 0.086 Uiso 1 1 calc R U . . .
H32B H 0.647561 0.787852 -0.078435 0.086 Uiso 1 1 calc R U . . .
H32C H 0.708790 0.852355 -0.010288 0.086 Uiso 1 1 calc R U . . .
C33 C 0.13584(17) 0.83330(17) -0.12467(17) 0.0402(6) Uani 1 1 d . . . . .
C34 C 0.0893(3) 0.7836(3) -0.0857(3) 0.0644(10) Uani 1 1 d . . . . .
H34A H 0.031103 0.766933 -0.131487 0.097 Uiso 1 1 calc R U . . .
H34B H 0.081477 0.814559 -0.043002 0.097 Uiso 1 1 calc R U . . .
H34C H 0.125600 0.737422 -0.057748 0.097 Uiso 1 1 calc R U . . .
C35 C 0.1433(3) 0.7868(3) -0.1945(3) 0.0662(10) Uani 1 1 d . . . . .
H35A H 0.180372 0.740506 -0.168788 0.099 Uiso 1 1 calc R U . . .
H35B H 0.170396 0.819487 -0.221390 0.099 Uiso 1 1 calc R U . . .
H35C H 0.083947 0.770376 -0.238193 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0794(2) 0.9065(3) -0.1648(3) 0.0646(9) Uani 1 1 d . . . . .
H36A H 0.106095 0.937496 -0.193336 0.097 Uiso 1 1 calc R U . . .
H36B H 0.076819 0.937894 -0.119460 0.097 Uiso 1 1 calc R U . . .
H36C H 0.019121 0.890871 -0.207171 0.097 Uiso 1 1 calc R U . . .
N1 N 0.46043(16) 0.85242(16) 0.24116(14) 0.0403(5) Uani 1 1 d . . . . .
N2 N 0.50527(14) 0.98430(13) 0.00032(14) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.48857(12) 0.91958(12) 0.12422(11) 0.0389(4) Uani 1 1 d . . . . .
C37 C 1.03788(16) 0.88764(14) 0.37914(15) 0.0307(4) Uani 1 1 d . . . . .
C38 C 1.08301(16) 0.89832(15) 0.47131(15) 0.0328(5) Uani 1 1 d . . . . .
C39 C 1.16696(17) 0.86550(16) 0.52227(15) 0.0357(5) Uani 1 1 d . . . . .
H39 H 1.194033 0.872596 0.582957 0.043 Uiso 1 1 calc R U . . .
C40 C 1.21279(17) 0.82298(16) 0.48852(16) 0.0359(5) Uani 1 1 d . . . . .
C41 C 1.17154(17) 0.81492(15) 0.39931(16) 0.0332(5) Uani 1 1 d . . . . .
H41 H 1.202065 0.787948 0.374069 0.040 Uiso 1 1 calc R U . . .
C42 C 1.08618(16) 0.84521(14) 0.34482(15) 0.0308(4) Uani 1 1 d . . . . .
C43 C 1.04435(17) 0.94497(15) 0.51164(16) 0.0338(5) Uani 1 1 d . . . . .
H43 H 1.076048 0.951215 0.572465 0.041 Uiso 1 1 calc R U . . .
C44 C 0.93202(17) 1.02843(16) 0.51251(15) 0.0344(5) Uani 1 1 d . . . . .
C45 C 0.86205(19) 0.99796(18) 0.52312(18) 0.0398(6) Uani 1 1 d . . . . .
C46 C 0.8316(2) 1.0432(2) 0.5700(2) 0.0488(7) Uani 1 1 d . . . . .
H46 H 0.783836 1.024706 0.578379 0.059 Uiso 1 1 calc R U . . .
C47 C 0.8700(3) 1.1142(2) 0.6039(2) 0.0555(8) Uani 1 1 d . . . . .
H47 H 0.849169 1.143759 0.636392 0.067 Uiso 1 1 calc R U . . .
C48 C 0.9389(2) 1.1432(2) 0.5912(2) 0.0518(7) Uani 1 1 d . . . . .
H48 H 0.964621 1.192341 0.615407 0.062 Uiso 1 1 calc R U . . .
C49 C 0.97073(19) 1.10152(17) 0.54376(18) 0.0408(6) Uani 1 1 d . . . . .
C50 C 0.8262(3) 0.9166(2) 0.4926(2) 0.0563(8) Uani 1 1 d . . . . .
H50 H 0.834223 0.904218 0.441180 0.068 Uiso 1 1 calc R U . . .
C51 C 0.8810(4) 0.8581(3) 0.5637(4) 0.0780(13) Uani 1 1 d . . . . .
H51A H 0.943875 0.863114 0.578915 0.117 Uiso 1 1 calc R U . . .
H51B H 0.860699 0.804846 0.543135 0.117 Uiso 1 1 calc R U . . .
H51C H 0.873596 0.868732 0.614552 0.117 Uiso 1 1 calc R U . . .
C52 C 0.7276(3) 0.9080(3) 0.4664(4) 0.0814(14) Uani 1 1 d . . . . .
H52A H 0.719599 0.910928 0.517829 0.122 Uiso 1 1 calc R U . . .
H52B H 0.706055 0.857309 0.438031 0.122 Uiso 1 1 calc R U . . .
H52C H 0.693998 0.950105 0.426489 0.122 Uiso 1 1 calc R U . . .
C53 C 1.0419(2) 1.13524(19) 0.5245(2) 0.0466(6) Uani 1 1 d . . . . .
H53 H 1.082250 1.091379 0.528124 0.056 Uiso 1 1 calc R U . . .
C54 C 1.0987(3) 1.1980(3) 0.5877(3) 0.0659(9) Uani 1 1 d . . . . .
H54A H 1.062432 1.244590 0.580481 0.099 Uiso 1 1 calc R U . . .
H54B H 1.148134 1.211584 0.576696 0.099 Uiso 1 1 calc R U . . .
H54C H 1.122262 1.178321 0.646793 0.099 Uiso 1 1 calc R U . . .
C55 C 0.9979(3) 1.1658(3) 0.4323(3) 0.0623(9) Uani 1 1 d . . . . .
H55A H 0.965012 1.123300 0.392614 0.093 Uiso 1 1 calc R U . . .
H55B H 1.043603 1.185478 0.418569 0.093 Uiso 1 1 calc R U . . .
H55C H 0.956913 1.208231 0.426454 0.093 Uiso 1 1 calc R U . . .
C56 C 1.04817(16) 0.83045(15) 0.25507(16) 0.0324(5) Uani 1 1 d . . . . .
H56 H 1.081908 0.801221 0.234914 0.039 Uiso 1 1 calc R U . . .
C57 C 0.93088(17) 0.83187(17) 0.10857(15) 0.0360(5) Uani 1 1 d . . . . .
C58 C 0.8980(2) 0.75569(19) 0.08696(18) 0.0447(6) Uani 1 1 d . . . . .
C59 C 0.8653(2) 0.7342(2) 0.0003(2) 0.0517(7) Uani 1 1 d . . . . .
H59 H 0.842586 0.682904 -0.017488 0.062 Uiso 1 1 calc R U . . .
C60 C 0.8656(2) 0.7859(2) -0.0592(2) 0.0552(8) Uani 1 1 d . . . . .
H60 H 0.843529 0.769799 -0.117401 0.066 Uiso 1 1 calc R U . . .
C61 C 0.8977(2) 0.8614(2) -0.03547(18) 0.0509(7) Uani 1 1 d . . . . .
H61 H 0.896889 0.896498 -0.077695 0.061 Uiso 1 1 calc R U . . .
C62 C 0.93126(18) 0.88647(19) 0.04969(17) 0.0410(6) Uani 1 1 d . . . . .
C63 C 0.8938(3) 0.6986(2) 0.1502(2) 0.0572(8) Uani 1 1 d . . . . .
H63 H 0.925289 0.722769 0.208833 0.069 Uiso 1 1 calc R U . . .
C64 C 0.9402(6) 0.6222(3) 0.1532(5) 0.111(2) Uani 1 1 d . . . . .
H64A H 0.910427 0.596979 0.096505 0.167 Uiso 1 1 calc R U . . .
H64B H 0.937775 0.587587 0.196411 0.167 Uiso 1 1 calc R U . . .
H64C H 1.002341 0.632614 0.168652 0.167 Uiso 1 1 calc R U . . .
C65 C 0.7992(5) 0.6832(6) 0.1305(5) 0.122(3) Uani 1 1 d . . . . .
H65A H 0.762782 0.673442 0.068583 0.183 Uiso 1 1 calc R U . . .
H65B H 0.776069 0.728817 0.147063 0.183 Uiso 1 1 calc R U . . .
H65C H 0.797361 0.637320 0.162929 0.183 Uiso 1 1 calc R U . . .
C66 C 0.9704(2) 0.96755(19) 0.07630(19) 0.0458(6) Uani 1 1 d . . . . .
H66 H 0.972666 0.979301 0.132918 0.055 Uiso 1 1 calc R U . . .
C67 C 1.0651(3) 0.9694(3) 0.0908(4) 0.0739(11) Uani 1 1 d . . . . .
H67A H 1.101668 0.933276 0.137477 0.111 Uiso 1 1 calc R U . . .
H67B H 1.088887 1.022551 0.106560 0.111 Uiso 1 1 calc R U . . .
H67C H 1.066130 0.953601 0.037801 0.111 Uiso 1 1 calc R U . . .
C68 C 0.9143(3) 1.0313(3) 0.0134(3) 0.0709(11) Uani 1 1 d . . . . .
H68A H 0.914573 1.024109 -0.041720 0.106 Uiso 1 1 calc R U . . .
H68B H 0.939145 1.082709 0.037251 0.106 Uiso 1 1 calc R U . . .
H68C H 0.853162 1.028026 0.004106 0.106 Uiso 1 1 calc R U . . .
C69 C 1.30481(19) 0.7895(2) 0.54863(18) 0.0473(7) Uani 1 1 d . . . . .
C70 C 1.2987(3) 0.7385(3) 0.6178(3) 0.0734(13) Uani 1 1 d . . . . .
H70A H 1.357032 0.715731 0.655668 0.110 Uiso 1 1 calc R U . . .
H70B H 1.255401 0.696497 0.589764 0.110 Uiso 1 1 calc R U . . .
H70C H 1.279675 0.770879 0.652040 0.110 Uiso 1 1 calc R U . . .
C71 C 1.3690(2) 0.8568(3) 0.5916(2) 0.0596(9) Uani 1 1 d . . . . .
H71A H 1.373242 0.888646 0.547399 0.089 Uiso 1 1 calc R U . . .
H71B H 1.427777 0.835920 0.631349 0.089 Uiso 1 1 calc R U . . .
H71C H 1.347308 0.889183 0.623579 0.089 Uiso 1 1 calc R U . . .
C72 C 1.3398(2) 0.7384(2) 0.4996(2) 0.0555(8) Uani 1 1 d . . . . .
H72A H 1.343365 0.769690 0.454717 0.083 Uiso 1 1 calc R U . . .
H72B H 1.299295 0.694273 0.472897 0.083 Uiso 1 1 calc R U . . .
H72C H 1.398973 0.718630 0.539808 0.083 Uiso 1 1 calc R U . . .
N3 N 0.96785(15) 0.97948(13) 0.46948(14) 0.0340(4) Uani 1 1 d . . . . .
N4 N 0.96969(14) 0.85468(14) 0.19878(13) 0.0336(4) Uani 1 1 d . . . . .
O2 O 0.96063(12) 0.91574(11) 0.33132(11) 0.0363(4) Uani 1 1 d . . . . .
B1 B 0.2051(3) 0.7250(3) 0.1970(3) 0.0591(10) Uani 1 1 d . . . . .
F1 F 0.1790(4) 0.6915(3) 0.1189(3) 0.1302(16) Uani 1 1 d . . . . .
F2 F 0.1643(3) 0.69463(15) 0.2393(3) 0.0977(11) Uani 1 1 d . . . . .
F3 F 0.1908(2) 0.80422(16) 0.1851(3) 0.0998(11) Uani 1 1 d . . . . .
F4 F 0.2952(2) 0.7070(2) 0.2378(3) 0.1145(13) Uani 1 1 d . . . . .
B2 B 0.7531(2) 0.5059(2) 0.2881(2) 0.0433(7) Uani 1 1 d . . . . .
F5 F 0.69739(16) 0.55427(14) 0.22106(13) 0.0668(6) Uani 1 1 d . . . . .
F6 F 0.72065(18) 0.43011(14) 0.26928(13) 0.0659(6) Uani 1 1 d . . . . .
F7 F 0.75948(15) 0.52896(14) 0.36596(12) 0.0599(5) Uani 1 1 d . . . . .
F8 F 0.83717(15) 0.5071(2) 0.29464(14) 0.0748(7) Uani 1 1 d . . . . .
C73 C 0.7441(4) 1.0277(4) 0.2761(3) 0.0874(14) Uani 1 1 d . . . . .
H73 H 0.734217 1.046080 0.321712 0.105 Uiso 1 1 calc R U . . .
C74 C 0.7119(4) 0.9570(4) 0.2394(4) 0.0995(18) Uani 1 1 d . . . . .
H74 H 0.678819 0.925933 0.258832 0.119 Uiso 1 1 calc R U . . .
C75 C 0.7276(4) 0.9303(3) 0.1728(3) 0.0909(16) Uani 1 1 d . . . . .
H75 H 0.705088 0.880878 0.146999 0.109 Uiso 1 1 calc R U . . .
C76 C 0.7754(3) 0.9748(3) 0.1446(3) 0.0759(12) Uani 1 1 d . . . . .
H76 H 0.786686 0.956305 0.099858 0.091 Uiso 1 1 calc R U . . .
C77 C 0.8065(3) 1.0463(3) 0.1816(3) 0.0783(12) Uani 1 1 d . . . . .
H77 H 0.838962 1.077890 0.161937 0.094 Uiso 1 1 calc R U . . .
C78 C 0.7911(4) 1.0726(3) 0.2470(3) 0.0837(14) Uani 1 1 d . . . . .
H78 H 0.813088 1.122226 0.272387 0.100 Uiso 1 1 calc R U . . .
C79 C 0.2998(3) 0.0721(3) 0.1358(3) 0.0755(12) Uani 1 1 d . . . . .
H79 H 0.258509 0.037029 0.094267 0.091 Uiso 1 1 calc R U . . .
C80 C 0.2802(3) 0.1079(3) 0.1964(3) 0.0695(10) Uani 1 1 d . . . . .
H80 H 0.225724 0.096916 0.196384 0.083 Uiso 1 1 calc R U . . .
C81 C 0.3392(3) 0.1581(3) 0.2549(3) 0.0642(9) Uani 1 1 d . . . . .
H81 H 0.325470 0.183540 0.295104 0.077 Uiso 1 1 calc R U . . .
C82 C 0.4189(3) 0.1724(3) 0.2561(3) 0.0727(11) Uani 1 1 d . . . . .
H82 H 0.460520 0.207024 0.298005 0.087 Uiso 1 1 calc R U . . .
C83 C 0.4386(4) 0.1376(3) 0.1981(4) 0.0834(14) Uani 1 1 d . . . . .
H83 H 0.494089 0.147674 0.199781 0.100 Uiso 1 1 calc R U . . .
C84 C 0.3787(4) 0.0878(3) 0.1367(4) 0.0771(12) Uani 1 1 d . . . . .
H84 H 0.392091 0.064419 0.095263 0.093 Uiso 1 1 calc R U . . .
C85 C 0.2637(3) 0.3703(3) 0.2788(3) 0.0693(10) Uani 1 1 d . . . . .
H85 H 0.246262 0.317052 0.274078 0.083 Uiso 1 1 calc R U . . .
C86 C 0.2012(4) 0.4286(4) 0.2579(3) 0.0876(16) Uani 1 1 d . . . . .
H86 H 0.140750 0.415662 0.238992 0.105 Uiso 1 1 calc R U . . .
C87 C 0.2273(4) 0.5075(4) 0.2645(3) 0.0844(16) Uani 1 1 d . . . . .
H87 H 0.184557 0.548300 0.248384 0.101 Uiso 1 1 calc R U . . .
C88 C 0.3156(4) 0.5244(3) 0.2946(3) 0.0773(13) Uani 1 1 d . . . . .
H88 H 0.334681 0.577280 0.301176 0.093 Uiso 1 1 calc R U . . .
C89 C 0.3765(3) 0.4650(3) 0.3154(3) 0.0690(10) Uani 1 1 d . . . . .
H89 H 0.437613 0.476856 0.336461 0.083 Uiso 1 1 calc R U . . .
C90 C 0.3492(3) 0.3888(2) 0.3059(2) 0.0624(9) Uani 1 1 d . . . . .
H90 H 0.391497 0.348108 0.318688 0.075 Uiso 1 1 calc R U . . .
C91 C 0.2063(2) 0.1850(2) 0.3839(3) 0.0603(9) Uani 1 1 d . . . . .
H91 H 0.243194 0.229314 0.409280 0.072 Uiso 1 1 calc R U . . .
C92 C 0.2227(2) 0.1163(3) 0.4300(3) 0.0625(9) Uani 1 1 d . . . . .
H92 H 0.269421 0.113776 0.487674 0.075 Uiso 1 1 calc R U . . .
C93 C 0.1710(3) 0.0513(3) 0.3921(3) 0.0660(10) Uani 1 1 d . . . . .
H93 H 0.183196 0.003257 0.422715 0.079 Uiso 1 1 calc R U . . .
C94 C 0.1019(3) 0.0565(2) 0.3099(3) 0.0726(12) Uani 1 1 d . . . . .
H94 H 0.065687 0.011992 0.284079 0.087 Uiso 1 1 calc R U . . .
C95 C 0.0844(3) 0.1254(3) 0.2644(2) 0.0637(9) Uani 1 1 d . . . . .
H95 H 0.036195 0.128420 0.207491 0.076 Uiso 1 1 calc R U . . .
C96 C 0.1367(3) 0.1898(2) 0.3013(3) 0.0576(8) Uani 1 1 d . . . . .
H96 H 0.125053 0.237401 0.270036 0.069 Uiso 1 1 calc R 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 C2 122.1(2) . . ?
O1 C1 C6 122.0(2) . . ?
C2 C1 C6 115.9(2) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 120.3(2) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C33 123.2(2) . . ?
C5 C4 C33 120.2(2) . . ?
C4 C5 C6 123.1(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C20 119.2(2) . . ?
C5 C6 C1 120.6(2) . . ?
C20 C6 C1 120.2(2) . . ?
N1 C7 C2 122.8(2) . . ?
N1 C7 H7 118.6 . . ?
C2 C7 H7 118.6 . . ?
C9 C8 C13 124.3(3) . . ?
C9 C8 N1 118.3(3) . . ?
C13 C8 N1 117.4(3) . . ?
C8 C9 C10 116.7(3) . . ?
C8 C9 C14 123.2(3) . . ?
C10 C9 C14 120.1(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 116.1(3) . . ?
C12 C13 C17 121.7(3) . . ?
C8 C13 C17 122.2(3) . . ?
C16 C14 C9 113.2(4) . . ?
C16 C14 C15 110.1(5) . . ?
C9 C14 C15 108.6(4) . . ?
C16 C14 H14 108.3 . . ?
C9 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 114.7(3) . . ?
C18 C17 C19 109.8(4) . . ?
C13 C17 C19 109.4(3) . . ?
C18 C17 H17 107.6 . . ?
C13 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C6 122.2(2) . . ?
N2 C20 H20 118.9 . . ?
C6 C20 H20 118.9 . . ?
C22 C21 C26 123.8(2) . . ?
C22 C21 N2 118.2(2) . . ?
C26 C21 N2 118.0(2) . . ?
C23 C22 C21 116.5(3) . . ?
C23 C22 C27 122.2(3) . . ?
C21 C22 C27 121.3(3) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 116.3(3) . . ?
C21 C26 C30 123.0(2) . . ?
C25 C26 C30 120.7(3) . . ?
C28 C27 C22 109.7(3) . . ?
C28 C27 C29 110.4(4) . . ?
C22 C27 C29 113.3(3) . . ?
C28 C27 H27 107.7 . . ?
C22 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 113.2(3) . . ?
C26 C30 C31 110.1(3) . . ?
C32 C30 C31 109.4(3) . . ?
C26 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 109.4(3) . . ?
C35 C33 C36 109.3(3) . . ?
C34 C33 C36 108.2(3) . . ?
C35 C33 C4 109.4(2) . . ?
C34 C33 C4 111.5(2) . . ?
C36 C33 C4 109.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 N1 C8 123.0(2) . . ?
C7 N1 H1 113(3) . . ?
C8 N1 H1 123(3) . . ?
C20 N2 C21 123.8(2) . . ?
C20 N2 H2 116(2) . . ?
C21 N2 H2 120(2) . . ?
O2 C37 C42 122.4(2) . . ?
O2 C37 C38 122.0(2) . . ?
C42 C37 C38 115.6(2) . . ?
C39 C38 C43 118.8(2) . . ?
C39 C38 C37 120.7(2) . . ?
C43 C38 C37 120.4(2) . . ?
C40 C39 C38 123.3(2) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C41 C40 C39 116.6(2) . . ?
C41 C40 C69 123.3(2) . . ?
C39 C40 C69 120.1(2) . . ?
C40 C41 C42 122.6(2) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C41 C42 C56 118.2(2) . . ?
C41 C42 C37 121.1(2) . . ?
C56 C42 C37 120.7(2) . . ?
N3 C43 C38 123.3(2) . . ?
N3 C43 H43 118.3 . . ?
C38 C43 H43 118.3 . . ?
C45 C44 C49 123.8(2) . . ?
C45 C44 N3 117.2(2) . . ?
C49 C44 N3 119.0(2) . . ?
C44 C45 C46 117.0(3) . . ?
C44 C45 C50 121.6(2) . . ?
C46 C45 C50 121.2(3) . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C44 116.6(3) . . ?
C48 C49 C53 121.4(3) . . ?
C44 C49 C53 122.0(2) . . ?
C45 C50 C51 108.9(3) . . ?
C45 C50 C52 113.5(3) . . ?
C51 C50 C52 110.1(4) . . ?
C45 C50 H50 108.1 . . ?
C51 C50 H50 108.1 . . ?
C52 C50 H50 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 111.1(3) . . ?
C54 C53 C49 113.9(3) . . ?
C55 C53 C49 108.9(3) . . ?
C54 C53 H53 107.5 . . ?
C55 C53 H53 107.5 . . ?
C49 C53 H53 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 C42 123.7(2) . . ?
N4 C56 H56 118.2 . . ?
C42 C56 H56 118.2 . . ?
C62 C57 C58 124.3(2) . . ?
C62 C57 N4 118.1(2) . . ?
C58 C57 N4 117.6(2) . . ?
C57 C58 C59 116.2(3) . . ?
C57 C58 C63 123.8(3) . . ?
C59 C58 C63 120.0(3) . . ?
C60 C59 C58 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 120.8(3) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C57 116.7(3) . . ?
C61 C62 C66 120.6(3) . . ?
C57 C62 C66 122.6(2) . . ?
C65 C63 C58 111.3(4) . . ?
C65 C63 C64 110.1(5) . . ?
C58 C63 C64 112.1(4) . . ?
C65 C63 H63 107.7 . . ?
C58 C63 H63 107.7 . . ?
C64 C63 H63 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 C67 110.6(3) . . ?
C62 C66 C68 113.3(3) . . ?
C67 C66 C68 111.2(3) . . ?
C62 C66 H66 107.1 . . ?
C67 C66 H66 107.1 . . ?
C68 C66 H66 107.1 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 C40 108.8(3) . . ?
C71 C69 C72 109.2(3) . . ?
C40 C69 C72 111.7(2) . . ?
C71 C69 C70 109.8(3) . . ?
C40 C69 C70 109.0(3) . . ?
C72 C69 C70 108.3(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C43 N3 C44 121.7(2) . . ?
C43 N3 H3A 114(2) . . ?
C44 N3 H3A 124(2) . . ?
C56 N4 C57 121.2(2) . . ?
C56 N4 H4 116(2) . . ?
C57 N4 H4 123(2) . . ?
F2 B1 F1 113.1(5) . . ?
F2 B1 F3 111.4(3) . . ?
F1 B1 F3 108.2(4) . . ?
F2 B1 F4 111.5(4) . . ?
F1 B1 F4 100.5(4) . . ?
F3 B1 F4 111.7(4) . . ?
F7 B2 F5 112.0(3) . . ?
F7 B2 F6 109.8(3) . . ?
F5 B2 F6 108.6(3) . . ?
F7 B2 F8 108.8(3) . . ?
F5 B2 F8 109.2(3) . . ?
F6 B2 F8 108.4(3) . . ?
C74 C73 C78 119.8(6) . . ?
C74 C73 H73 120.1 . . ?
C78 C73 H73 120.1 . . ?
C73 C74 C75 119.6(6) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C76 C75 C74 120.5(5) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 119.1(5) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 120.4(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.6(5) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C84 C79 C80 119.7(4) . . ?
C84 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C81 C80 C79 119.8(4) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C80 C81 C82 120.0(4) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.6(4) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.4(5) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 119.6(4) . . ?
C79 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C90 C85 C86 120.0(5) . . ?
C90 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C87 119.8(5) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C88 C87 C86 118.6(5) . . ?
C88 C87 H87 120.7 . . ?
C86 C87 H87 120.7 . . ?
C87 C88 C89 120.2(5) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C90 C89 C88 120.0(5) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C85 C90 C89 121.2(4) . . ?
C85 C90 H90 119.4 . . ?
C89 C90 H90 119.4 . . ?
C96 C91 C92 120.3(3) . . ?
C96 C91 H91 119.9 . . ?
C92 C91 H91 119.9 . . ?
C91 C92 C93 119.8(4) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 119.5(4) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C93 C94 C95 120.8(4) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
C96 C95 C94 119.8(4) . . ?
C96 C95 H95 120.1 . . ?
C94 C95 H95 120.1 . . ?
C95 C96 C91 119.8(4) . . ?
C95 C96 H96 120.1 . . ?
C91 C96 H96 120.1 . . ?
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 O1 1.284(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.435(3) . ?
C2 C3 1.408(4) . ?
C2 C7 1.424(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C33 1.537(3) . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C6 C20 1.429(3) . ?
C7 N1 1.295(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C13 1.400(5) . ?
C8 N1 1.448(3) . ?
C9 C10 1.398(4) . ?
C9 C14 1.519(5) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C17 1.520(5) . ?
C14 C16 1.507(8) . ?
C14 C15 1.552(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(6) . ?
C17 C19 1.527(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.298(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.400(4) . ?
C21 N2 1.451(3) . ?
C22 C23 1.391(4) . ?
C22 C27 1.519(5) . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.516(4) . ?
C27 C28 1.517(6) . ?
C27 C29 1.520(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.529(5) . ?
C30 C31 1.535(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.519(5) . ?
C33 C34 1.531(4) . ?
C33 C36 1.533(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 H1 0.86(5) . ?
N2 H2 0.95(4) . ?
C37 O2 1.276(3) . ?
C37 C42 1.431(3) . ?
C37 C38 1.441(3) . ?
C38 C39 1.399(4) . ?
C38 C43 1.422(3) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(4) . ?
C40 C69 1.531(4) . ?
C41 C42 1.411(3) . ?
C41 H41 0.9500 . ?
C42 C56 1.418(3) . ?
C43 N3 1.299(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 C49 1.399(4) . ?
C44 N3 1.446(3) . ?
C45 C46 1.400(4) . ?
C45 C50 1.513(5) . ?
C46 C47 1.374(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(4) . ?
C48 H48 0.9500 . ?
C49 C53 1.523(4) . ?
C50 C51 1.527(7) . ?
C50 C52 1.529(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.519(5) . ?
C53 C55 1.523(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N4 1.301(3) . ?
C56 H56 0.9500 . ?
C57 C62 1.397(4) . ?
C57 C58 1.398(4) . ?
C57 N4 1.455(3) . ?
C58 C59 1.403(4) . ?
C58 C63 1.509(5) . ?
C59 C60 1.374(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(4) . ?
C61 H61 0.9500 . ?
C62 C66 1.514(4) . ?
C63 C65 1.506(8) . ?
C63 C64 1.516(8) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.515(5) . ?
C66 C68 1.526(5) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.521(6) . ?
C69 C72 1.535(4) . ?
C69 C70 1.542(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N3 H3A 0.90(4) . ?
N4 H4 0.91(4) . ?
B1 F2 1.343(4) . ?
B1 F1 1.356(6) . ?
B1 F3 1.374(5) . ?
B1 F4 1.391(6) . ?
B2 F7 1.381(4) . ?
B2 F5 1.385(4) . ?
B2 F6 1.387(4) . ?
B2 F8 1.386(4) . ?
C73 C74 1.358(9) . ?
C73 C78 1.372(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.399(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.370(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.368(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.367(8) . ?
C79 C80 1.403(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.353(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.374(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.358(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.342(7) . ?
C85 C86 1.377(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.408(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.372(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.367(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C96 1.378(6) . ?
C91 C92 1.379(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.380(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.369(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.376(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.372(5) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
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
O1 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C3 2.2(4) . . . . ?
O1 C1 C2 C7 -0.4(4) . . . . ?
C6 C1 C2 C7 -179.8(2) . . . . ?
C7 C2 C3 C4 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 C33 177.2(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C33 C4 C5 C6 -177.2(2) . . . . ?
C4 C5 C6 C20 178.1(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
O1 C1 C6 C5 178.4(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
O1 C1 C6 C20 0.7(4) . . . . ?
C2 C1 C6 C20 -179.9(2) . . . . ?
C3 C2 C7 N1 179.3(3) . . . . ?
C1 C2 C7 N1 1.3(4) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
N1 C8 C9 C10 179.7(3) . . . . ?
C13 C8 C9 C14 -177.2(3) . . . . ?
N1 C8 C9 C14 1.7(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C14 C9 C10 C11 176.3(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
C11 C12 C13 C17 175.1(3) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
N1 C8 C13 C12 -178.2(3) . . . . ?
C9 C8 C13 C17 -175.7(3) . . . . ?
N1 C8 C13 C17 5.4(4) . . . . ?
C8 C9 C14 C16 -140.6(5) . . . . ?
C10 C9 C14 C16 41.5(6) . . . . ?
C8 C9 C14 C15 96.8(4) . . . . ?
C10 C9 C14 C15 -81.1(5) . . . . ?
C12 C13 C17 C18 32.6(5) . . . . ?
C8 C13 C17 C18 -151.2(3) . . . . ?
C12 C13 C17 C19 -91.3(4) . . . . ?
C8 C13 C17 C19 85.0(4) . . . . ?
C5 C6 C20 N2 -177.7(3) . . . . ?
C1 C6 C20 N2 0.0(4) . . . . ?
C26 C21 C22 C23 1.5(4) . . . . ?
N2 C21 C22 C23 179.0(3) . . . . ?
C26 C21 C22 C27 179.9(3) . . . . ?
N2 C21 C22 C27 -2.6(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C27 C22 C23 C24 -178.3(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C22 C21 C26 C25 -1.9(4) . . . . ?
N2 C21 C26 C25 -179.4(2) . . . . ?
C22 C21 C26 C30 178.7(3) . . . . ?
N2 C21 C26 C30 1.2(4) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C24 C25 C26 C30 -179.9(3) . . . . ?
C23 C22 C27 C28 85.1(4) . . . . ?
C21 C22 C27 C28 -93.1(4) . . . . ?
C23 C22 C27 C29 -38.8(5) . . . . ?
C21 C22 C27 C29 143.0(3) . . . . ?
C21 C26 C30 C32 -137.8(3) . . . . ?
C25 C26 C30 C32 42.8(4) . . . . ?
C21 C26 C30 C31 99.5(3) . . . . ?
C25 C26 C30 C31 -79.9(3) . . . . ?
C3 C4 C33 C35 -123.0(3) . . . . ?
C5 C4 C33 C35 55.6(4) . . . . ?
C3 C4 C33 C34 -1.8(4) . . . . ?
C5 C4 C33 C34 176.8(3) . . . . ?
C3 C4 C33 C36 117.6(3) . . . . ?
C5 C4 C33 C36 -63.8(4) . . . . ?
C2 C7 N1 C8 -175.6(3) . . . . ?
C9 C8 N1 C7 -94.5(4) . . . . ?
C13 C8 N1 C7 84.5(4) . . . . ?
C6 C20 N2 C21 176.9(2) . . . . ?
C22 C21 N2 C20 105.2(3) . . . . ?
C26 C21 N2 C20 -77.2(3) . . . . ?
O2 C37 C38 C39 178.7(2) . . . . ?
C42 C37 C38 C39 -2.7(4) . . . . ?
O2 C37 C38 C43 -3.7(4) . . . . ?
C42 C37 C38 C43 174.9(2) . . . . ?
C43 C38 C39 C40 -176.0(3) . . . . ?
C37 C38 C39 C40 1.6(4) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C38 C39 C40 C69 179.5(3) . . . . ?
C39 C40 C41 C42 -2.4(4) . . . . ?
C69 C40 C41 C42 179.1(3) . . . . ?
C40 C41 C42 C56 -176.9(2) . . . . ?
C40 C41 C42 C37 1.2(4) . . . . ?
O2 C37 C42 C41 179.9(2) . . . . ?
C38 C37 C42 C41 1.3(3) . . . . ?
O2 C37 C42 C56 -2.0(4) . . . . ?
C38 C37 C42 C56 179.4(2) . . . . ?
C39 C38 C43 N3 178.2(3) . . . . ?
C37 C38 C43 N3 0.5(4) . . . . ?
C49 C44 C45 C46 -1.8(4) . . . . ?
N3 C44 C45 C46 175.7(3) . . . . ?
C49 C44 C45 C50 -176.3(3) . . . . ?
N3 C44 C45 C50 1.2(4) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C50 C45 C46 C47 174.2(3) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C46 C47 C48 C49 0.2(6) . . . . ?
C47 C48 C49 C44 -2.1(5) . . . . ?
C47 C48 C49 C53 175.9(3) . . . . ?
C45 C44 C49 C48 3.0(4) . . . . ?
N3 C44 C49 C48 -174.5(3) . . . . ?
C45 C44 C49 C53 -175.0(3) . . . . ?
N3 C44 C49 C53 7.5(4) . . . . ?
C44 C45 C50 C51 86.7(4) . . . . ?
C46 C45 C50 C51 -87.6(4) . . . . ?
C44 C45 C50 C52 -150.3(3) . . . . ?
C46 C45 C50 C52 35.4(5) . . . . ?
C48 C49 C53 C54 23.2(5) . . . . ?
C44 C49 C53 C54 -158.9(3) . . . . ?
C48 C49 C53 C55 -101.4(4) . . . . ?
C44 C49 C53 C55 76.5(4) . . . . ?
C41 C42 C56 N4 179.3(2) . . . . ?
C37 C42 C56 N4 1.2(4) . . . . ?
C62 C57 C58 C59 1.2(4) . . . . ?
N4 C57 C58 C59 -176.7(3) . . . . ?
C62 C57 C58 C63 -176.9(3) . . . . ?
N4 C57 C58 C63 5.2(4) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C63 C58 C59 C60 177.8(4) . . . . ?
C58 C59 C60 C61 -0.5(6) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C57 0.3(5) . . . . ?
C60 C61 C62 C66 177.0(3) . . . . ?
C58 C57 C62 C61 -1.2(4) . . . . ?
N4 C57 C62 C61 176.8(3) . . . . ?
C58 C57 C62 C66 -177.8(3) . . . . ?
N4 C57 C62 C66 0.2(4) . . . . ?
C57 C58 C63 C65 110.6(5) . . . . ?
C59 C58 C63 C65 -67.5(6) . . . . ?
C57 C58 C63 C64 -125.6(5) . . . . ?
C59 C58 C63 C64 56.4(5) . . . . ?
C61 C62 C66 C67 -80.7(4) . . . . ?
C57 C62 C66 C67 95.8(4) . . . . ?
C61 C62 C66 C68 44.9(4) . . . . ?
C57 C62 C66 C68 -138.6(3) . . . . ?
C41 C40 C69 C71 113.8(3) . . . . ?
C39 C40 C69 C71 -64.7(4) . . . . ?
C41 C40 C69 C72 -6.9(4) . . . . ?
C39 C40 C69 C72 174.7(3) . . . . ?
C41 C40 C69 C70 -126.5(3) . . . . ?
C39 C40 C69 C70 55.0(4) . . . . ?
C38 C43 N3 C44 -178.0(2) . . . . ?
C45 C44 N3 C43 -106.0(3) . . . . ?
C49 C44 N3 C43 71.7(3) . . . . ?
C42 C56 N4 C57 -174.4(2) . . . . ?
C62 C57 N4 C56 -102.9(3) . . . . ?
C58 C57 N4 C56 75.2(3) . . . . ?
C78 C73 C74 C75 0.6(9) . . . . ?
C73 C74 C75 C76 0.1(9) . . . . ?
C74 C75 C76 C77 -0.8(8) . . . . ?
C75 C76 C77 C78 0.8(7) . . . . ?
C74 C73 C78 C77 -0.6(8) . . . . ?
C76 C77 C78 C73 -0.1(7) . . . . ?
C84 C79 C80 C81 0.5(7) . . . . ?
C79 C80 C81 C82 -1.6(7) . . . . ?
C80 C81 C82 C83 1.2(8) . . . . ?
C81 C82 C83 C84 0.4(8) . . . . ?
C80 C79 C84 C83 1.1(8) . . . . ?
C82 C83 C84 C79 -1.5(8) . . . . ?
C90 C85 C86 C87 0.4(6) . . . . ?
C85 C86 C87 C88 -2.1(6) . . . . ?
C86 C87 C88 C89 1.8(6) . . . . ?
C87 C88 C89 C90 0.2(6) . . . . ?
C86 C85 C90 C89 1.7(6) . . . . ?
C88 C89 C90 C85 -2.0(6) . . . . ?
C96 C91 C92 C93 2.2(6) . . . . ?
C91 C92 C93 C94 -2.2(7) . . . . ?
C92 C93 C94 C95 1.0(8) . . . . ?
C93 C94 C95 C96 0.2(8) . . . . ?
C94 C95 C96 C91 -0.2(7) . . . . ?
C92 C91 C96 C95 -1.0(6) . . . . ?
