#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:14 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707664.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_7707664
loop_
_publ_author_name
'McMullen, Jacob S.'
'Edwards, Alison J.'
'Hicks, Jamie'
_publ_section_title
;
 C-H and C-F coordination of arenes in neutral alkaline earth metal
 complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8685
_journal_page_last               8689
_journal_paper_doi               10.1039/d1dt01532j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C65 H77 Ca F3 N2 O, C6 H5 F'
_chemical_formula_sum            'C71 H82 Ca F4 N2 O'
_chemical_formula_weight         1095.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.370(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3549(14)
_cell_length_b                   26.9800(11)
_cell_length_c                   22.6462(11)
_cell_measurement_reflns_used    11394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2150
_cell_measurement_theta_min      1.8800
_cell_volume                     12382.8(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.1872
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_min         1.754
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1755
_refine_ls_number_reflns         29707
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+6.7689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14216
_reflns_number_total             29707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01532j2.cif
_cod_data_source_block           066jhjh20_bs2
_cod_depositor_comments
'Adding full bibliography for 7707658--7707664.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707664
_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   0.947
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.13182(3) 0.05130(2) 0.21442(3) 0.02848(15) Uani 1 1 d . . . . .
Ca2 Ca 0.37081(3) 0.55650(2) 0.28347(3) 0.02993(16) Uani 1 1 d . . . . .
F1 F 0.10619(9) 0.05560(7) 0.09857(8) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.09118(10) 0.05179(6) 0.30010(8) 0.0281(5) Uani 1 1 d . . . . .
F2 F 0.22339(9) 0.03208(8) 0.17940(8) 0.0497(5) Uani 1 1 d . . . . .
F3 F 0.22708(10) 0.08391(8) 0.29208(8) 0.0547(5) Uani 1 1 d . . . . .
F5 F 0.27764(10) 0.54796(8) 0.31810(9) 0.0580(6) Uani 1 1 d . . . . .
F4 F 0.39843(10) 0.55695(8) 0.40056(9) 0.0548(5) Uani 1 1 d . . . . .
O2 O 0.41603(11) 0.55368(7) 0.20131(9) 0.0359(5) Uani 1 1 d . . . . .
N4 N 0.43798(12) 0.62365(8) 0.28585(10) 0.0255(5) Uani 1 1 d . . . . .
F6 F 0.27969(12) 0.59080(9) 0.20116(10) 0.0737(7) Uani 1 1 d . . . . .
N2 N 0.07035(12) 0.12156(8) 0.21417(10) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.12316(12) -0.02778(8) 0.24901(10) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.37234(13) 0.47689(8) 0.24725(11) 0.0306(6) Uani 1 1 d . . . . .
C13 C 0.05628(15) 0.09376(9) 0.30952(12) 0.0247(6) Uani 1 1 d . . . . .
C78 C 0.45340(15) 0.59395(10) 0.19202(12) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.07566(15) 0.00625(9) 0.32259(12) 0.0255(6) Uani 1 1 d . . . . .
C2 C 0.09207(14) -0.03545(10) 0.29295(12) 0.0255(6) Uani 1 1 d . . . . .
C10 C -0.01197(15) 0.17850(10) 0.32122(12) 0.0286(7) Uani 1 1 d . . . . .
C77 C 0.46288(14) 0.63124(10) 0.23753(12) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.05225(16) 0.15708(10) 0.16486(13) 0.0289(7) Uani 1 1 d . . . . .
C6 C 0.04625(15) 0.00430(10) 0.36818(12) 0.0285(7) Uani 1 1 d . . . . .
C12 C 0.04747(14) 0.13066(10) 0.26352(12) 0.0247(6) Uani 1 1 d . . . . .
C101 C 0.45940(15) 0.65747(10) 0.33665(12) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.01398(15) 0.17326(10) 0.27209(12) 0.0276(6) Uani 1 1 d . . . . .
H11 H 0.008655 0.199758 0.243289 0.033 Uiso 1 1 calc R U . . .
C5 C 0.02773(16) -0.04292(10) 0.38389(13) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.007035 -0.045642 0.415240 0.037 Uiso 1 1 calc R U . . .
C66 C 0.42519(17) 0.50777(10) 0.17613(13) 0.0332(7) Uani 1 1 d . . . . .
C76 C 0.49900(15) 0.67251(10) 0.22919(13) 0.0306(7) Uani 1 1 d . . . . .
H76 H 0.505658 0.699190 0.257884 0.037 Uiso 1 1 calc R U . . .
C67 C 0.40246(16) 0.46709(10) 0.20330(13) 0.0309(7) Uani 1 1 d . . . . .
C106 C 0.52293(16) 0.65237(10) 0.38104(13) 0.0313(7) Uani 1 1 d . . . . .
C37 C 0.09903(16) 0.19217(10) 0.15944(13) 0.0321(7) Uani 1 1 d . . . . .
C9 C -0.00417(15) 0.13912(10) 0.36294(13) 0.0302(7) Uani 1 1 d . . . . .
H9 H -0.022482 0.141746 0.395987 0.036 Uiso 1 1 calc R U . . .
C75 C 0.52560(16) 0.67597(11) 0.18035(13) 0.0334(7) Uani 1 1 d . . . . .
C8 C 0.02985(15) 0.09589(10) 0.35748(12) 0.0286(7) Uani 1 1 d . . . . .
C4 C 0.03919(16) -0.08526(10) 0.35445(13) 0.0301(7) Uani 1 1 d . . . . .
C48 C 0.13451(16) 0.07213(12) 0.05448(13) 0.0368(7) Uani 1 1 d . . . . .
C14 C -0.05137(16) 0.22515(11) 0.32607(13) 0.0399(8) Uani 1 1 d D U . . .
C25 C 0.11020(17) -0.08439(11) 0.16157(15) 0.0364(8) Uani 1 1 d . . . . .
C102 C 0.41557(16) 0.69367(10) 0.34498(14) 0.0332(7) Uani 1 1 d . . . . .
C24 C 0.14473(15) -0.07054(10) 0.22358(14) 0.0300(7) Uani 1 1 d . . . . .
C7 C 0.03644(18) 0.05153(10) 0.40138(13) 0.0364(8) Uani 1 1 d . . . . .
C41 C -0.01086(17) 0.15535(11) 0.12003(13) 0.0345(7) Uani 1 1 d . . . . .
C54 C 0.28666(17) 0.01248(13) 0.19372(14) 0.0392(8) Uani 1 1 d . . . . .
C60 C 0.2520(5) 0.0841(3) 0.3567(3) 0.032(2) Uani 0.520(9) 1 d D U P A 1
C119 C 0.21444(16) 0.52832(14) 0.30510(14) 0.0410(8) Uani 1 1 d . . . . .
C71 C 0.45368(19) 0.50402(11) 0.12976(13) 0.0406(8) Uani 1 1 d . . . . .
C89 C 0.34572(16) 0.43575(10) 0.27069(14) 0.0320(7) Uani 1 1 d . . . . .
C20 C 0.01343(18) -0.13638(11) 0.36613(15) 0.0380(8) Uani 1 1 d . . . . .
C70 C 0.46464(18) 0.45602(10) 0.11072(14) 0.0386(8) Uani 1 1 d . . . . .
H70 H 0.484322 0.452109 0.078780 0.046 Uiso 1 1 calc R U . . .
C120 C 0.20919(17) 0.48125(13) 0.32319(15) 0.0428(8) Uani 1 1 d . . . . .
H120 H 0.247016 0.462419 0.344964 0.051 Uiso 1 1 calc R U . . .
C69 C 0.44719(17) 0.41437(10) 0.13779(14) 0.0352(7) Uani 1 1 d . . . . .
C3 C 0.07203(15) -0.08126(10) 0.31054(13) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.081306 -0.110628 0.291689 0.036 Uiso 1 1 calc R U . . .
C73 C 0.48082(18) 0.59467(10) 0.14464(13) 0.0359(8) Uani 1 1 d . . . . .
C90 C 0.37757(16) 0.41939(11) 0.33252(14) 0.0371(8) Uani 1 1 d . . . . .
C38 C 0.08266(19) 0.22331(11) 0.10761(14) 0.0392(8) Uani 1 1 d . . . . .
H38 H 0.113857 0.247068 0.103504 0.047 Uiso 1 1 calc R U . . .
C85 C 0.46589(18) 0.36167(11) 0.12338(16) 0.0421(8) Uani 1 1 d . . . . .
C59 C 0.29238(17) -0.03485(13) 0.17574(15) 0.0433(8) Uani 1 1 d . . . . .
H59 H 0.254871 -0.053747 0.153382 0.052 Uiso 1 1 calc R U . . .
C107 C 0.57207(16) 0.61428(12) 0.37230(14) 0.0370(7) Uani 1 1 d . . . . .
H107 H 0.555887 0.603029 0.327989 0.044 Uiso 1 1 calc R U . . .
C105 C 0.53998(18) 0.68285(11) 0.43359(14) 0.0387(8) Uani 1 1 d . . . . .
H105 H 0.582124 0.679349 0.463994 0.046 Uiso 1 1 calc R U . . .
C45 C 0.16670(17) 0.19507(11) 0.20745(15) 0.0384(8) Uani 1 1 d . . . . .
H45 H 0.164907 0.175813 0.244606 0.046 Uiso 1 1 calc R U . . .
C68 C 0.41539(16) 0.42032(10) 0.18235(14) 0.0343(7) Uani 1 1 d . . . . .
H68 H 0.401867 0.391576 0.199323 0.041 Uiso 1 1 calc R U . . .
C74 C 0.51644(17) 0.63655(11) 0.13885(13) 0.0370(8) Uani 1 1 d . . . . .
H74 H 0.534901 0.638283 0.105831 0.044 Uiso 1 1 calc R U . . .
C94 C 0.28581(16) 0.41298(11) 0.23537(15) 0.0373(7) Uani 1 1 d . . . . .
C29 C 0.20158(17) -0.09726(11) 0.25764(15) 0.0384(8) Uani 1 1 d . . . . .
C103 C 0.43605(19) 0.72356(11) 0.39826(15) 0.0412(9) Uani 1 1 d . . . . .
H103 H 0.407161 0.748446 0.404252 0.049 Uiso 1 1 calc R U . . .
C110 C 0.34774(18) 0.70003(11) 0.29842(16) 0.0425(8) Uani 1 1 d . . . . .
H110 H 0.346220 0.678494 0.262060 0.051 Uiso 1 1 calc R U . . .
C124 C 0.16256(19) 0.55798(14) 0.27373(15) 0.0481(9) Uani 1 1 d . . . . .
H124 H 0.169021 0.591047 0.262445 0.058 Uiso 1 1 calc R U . . .
C104 C 0.4969(2) 0.71768(11) 0.44195(14) 0.0425(9) Uani 1 1 d . . . . .
H104 H 0.509232 0.737861 0.478173 0.051 Uiso 1 1 calc R U . . .
C40 C -0.02408(18) 0.18700(12) 0.06846(14) 0.0406(8) Uani 1 1 d . . . . .
H40 H -0.065886 0.185383 0.037158 0.049 Uiso 1 1 calc R U . . .
C55 C 0.33787(18) 0.04190(13) 0.22538(16) 0.0452(8) Uani 1 1 d . . . . .
H55 H 0.330912 0.074836 0.236771 0.054 Uiso 1 1 calc R U . . .
C33 C 0.04498(18) -0.06043(12) 0.12668(14) 0.0432(8) Uani 1 1 d . . . . .
H33 H 0.044646 -0.026606 0.144628 0.052 Uiso 1 1 calc R U . . .
C42 C -0.06353(16) 0.12016(12) 0.12661(14) 0.0392(8) Uani 1 1 d . . . . .
H42 H -0.050334 0.109796 0.171251 0.047 Uiso 1 1 calc R U . . .
C79 C 0.56397(19) 0.72205(13) 0.17177(14) 0.0564(10) Uani 1 1 d D U . . .
C95 C 0.25024(17) 0.42785(13) 0.16815(15) 0.0431(8) Uani 1 1 d . . . . .
H95 H 0.280365 0.450282 0.154556 0.052 Uiso 1 1 calc R U . . .
C113 C 0.37264(18) 0.57584(14) 0.44508(15) 0.0463(9) Uani 1 1 d . . . . .
C47 C 0.1880(2) 0.24782(12) 0.22939(17) 0.0547(10) Uani 1 1 d . . . . .
H47A H 0.191197 0.267636 0.194180 0.082 Uiso 1 1 calc R U . . .
H47B H 0.231135 0.246904 0.261782 0.082 Uiso 1 1 calc R U . . .
H47C H 0.155433 0.262719 0.246281 0.082 Uiso 1 1 calc R U . . .
C49 C 0.1229(2) 0.11956(13) 0.03465(15) 0.0484(9) Uani 1 1 d . . . . .
H49 H 0.095387 0.140630 0.049312 0.058 Uiso 1 1 calc R U . . .
C21 C 0.06768(19) -0.17566(11) 0.37894(16) 0.0480(9) Uani 1 1 d . . . . .
H21A H 0.049701 -0.207850 0.385533 0.072 Uiso 1 1 calc R U . . .
H21B H 0.103891 -0.166479 0.416217 0.072 Uiso 1 1 calc R U . . .
H21C H 0.084236 -0.177813 0.343279 0.072 Uiso 1 1 calc R U . . .
C30 C 0.23925(17) -0.08543(13) 0.32495(16) 0.0464(9) Uani 1 1 d . . . . .
H30 H 0.217208 -0.056701 0.338133 0.056 Uiso 1 1 calc R U . . .
C98 C 0.44534(19) 0.43862(14) 0.36879(15) 0.0498(9) Uani 1 1 d . . . . .
H98 H 0.450218 0.472253 0.352212 0.060 Uiso 1 1 calc R U . . .
C121 C 0.14635(19) 0.46167(15) 0.30863(16) 0.0513(9) Uani 1 1 d . . . . .
H121 H 0.140339 0.428775 0.320816 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0220(2) 0.22021(12) 0.06221(15) 0.0448(9) Uani 1 1 d . . . . .
H39 H 0.012126 0.241079 0.026658 0.054 Uiso 1 1 calc R U . . .
C53 C 0.17187(19) 0.03967(14) 0.03398(16) 0.0519(10) Uani 1 1 d . . . . .
H53 H 0.178163 0.006484 0.048683 0.062 Uiso 1 1 calc R U . . .
C91 C 0.3475(2) 0.38247(12) 0.35742(17) 0.0490(9) Uani 1 1 d . . . . .
H91 H 0.368134 0.371735 0.398970 0.059 Uiso 1 1 calc R U . . .
C87 C 0.40745(19) 0.32597(11) 0.11093(17) 0.0523(10) Uani 1 1 d . . . . .
H87A H 0.421293 0.292748 0.102700 0.079 Uiso 1 1 calc R U . . .
H87B H 0.371518 0.337444 0.074716 0.079 Uiso 1 1 calc R U . . .
H87C H 0.392116 0.324868 0.147392 0.079 Uiso 1 1 calc R U . . .
C93 C 0.25886(18) 0.37622(12) 0.26257(18) 0.0479(9) Uani 1 1 d . . . . .
H93 H 0.218795 0.360840 0.238905 0.058 Uiso 1 1 calc R U . . .
C92 C 0.2889(2) 0.36140(13) 0.32335(19) 0.0521(10) Uani 1 1 d . . . . .
H92 H 0.268995 0.336683 0.341421 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1352(2) -0.12300(13) 0.13453(18) 0.0503(10) Uani 1 1 d . . . . .
H26 H 0.112930 -0.131962 0.092562 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4722(2) 0.55056(11) 0.10009(15) 0.0560(12) Uani 1 1 d . . . . .
C118 C 0.3907(2) 0.62198(14) 0.46666(18) 0.0577(10) Uani 1 1 d . . . . .
H118 H 0.421514 0.640573 0.453330 0.069 Uiso 1 1 calc R U . . .
C58 C 0.3554(2) -0.05422(14) 0.19156(17) 0.0526(10) Uani 1 1 d . . . . .
H58 H 0.361799 -0.087197 0.179894 0.063 Uiso 1 1 calc R U . . .
C23 C -0.04294(19) -0.15119(13) 0.30784(17) 0.0539(10) Uani 1 1 d . . . . .
H23A H -0.026137 -0.153768 0.272374 0.081 Uiso 1 1 calc R U . . .
H23B H -0.077736 -0.126003 0.299079 0.081 Uiso 1 1 calc R U . . .
H23C H -0.060976 -0.183260 0.314815 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0253(2) 0.04755(12) 0.42242(18) 0.0646(13) Uani 1 1 d . . . . .
H19A H -0.064304 0.042554 0.385991 0.097 Uiso 1 1 calc R U . . .
H19B H -0.030376 0.078144 0.443761 0.097 Uiso 1 1 calc R U . . .
H19C H -0.020356 0.019411 0.450885 0.097 Uiso 1 1 calc R U . . .
C125 C 0.2478(3) 0.5862(3) 0.1360(2) 0.0454(17) Uani 0.641(12) 1 d D U P B 1
C56 C 0.40046(19) 0.02189(15) 0.24032(18) 0.0566(10) Uani 1 1 d . . . . .
H56 H 0.437734 0.041332 0.261916 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2231(2) -0.13583(13) 0.22845(19) 0.0529(10) Uani 1 1 d . . . . .
H28 H 0.261029 -0.154183 0.251213 0.063 Uiso 1 1 calc R U . . .
C35 C -0.01165(19) -0.08938(16) 0.13671(17) 0.0608(11) Uani 1 1 d . . . . .
H35A H -0.012193 -0.122990 0.120153 0.091 Uiso 1 1 calc R U . . .
H35B H -0.053410 -0.072762 0.115129 0.091 Uiso 1 1 calc R U . . .
H35C H -0.005960 -0.091093 0.181322 0.091 Uiso 1 1 calc R U . . .
C123 C 0.10011(19) 0.53724(17) 0.25929(17) 0.0570(10) Uani 1 1 d . . . . .
H123 H 0.062437 0.556137 0.237310 0.068 Uiso 1 1 calc R U . . .
C122 C 0.09270(19) 0.48946(16) 0.27673(17) 0.0561(10) Uani 1 1 d . . . . .
H122 H 0.049783 0.475470 0.266533 0.067 Uiso 1 1 calc R U . . .
F7 F 0.30494(18) 0.28762(14) 0.44877(17) 0.1047(15) Uani 0.805(6) 1 d D U P C 1
C27 C 0.1911(2) -0.14827(13) 0.1672(2) 0.0589(11) Uani 1 1 d . . . . .
H27 H 0.207608 -0.174166 0.147896 0.071 Uiso 1 1 calc R U . . .
C86 C 0.5210(2) 0.34313(13) 0.18032(18) 0.0570(10) Uani 1 1 d . . . . .
H86A H 0.559679 0.364661 0.187720 0.086 Uiso 1 1 calc R U . . .
H86B H 0.532922 0.309156 0.172869 0.086 Uiso 1 1 calc R U . . .
H86C H 0.505714 0.343694 0.216820 0.086 Uiso 1 1 calc R U . . .
C22 C -0.0144(2) -0.13582(12) 0.42056(16) 0.0535(11) Uani 1 1 d . . . . .
H22A H -0.031391 -0.168800 0.425421 0.080 Uiso 1 1 calc R U . . .
H22B H -0.050288 -0.111548 0.412356 0.080 Uiso 1 1 calc R U . . .
H22C H 0.020567 -0.126750 0.458809 0.080 Uiso 1 1 calc R U . . .
C131 C 0.2567(2) 0.2619(2) 0.4604(2) 0.0501(12) Uani 0.805(6) 1 d D U P C 1
C132 C 0.2621(3) 0.2506(2) 0.52072(18) 0.0521(13) Uani 0.805(6) 1 d D U P C 1
H132 H 0.300491 0.259762 0.553608 0.062 Uiso 0.805(6) 1 calc R U P C 1
C46 C 0.2189(2) 0.17064(14) 0.18374(18) 0.0571(10) Uani 1 1 d . . . . .
H46A H 0.204614 0.137058 0.169068 0.086 Uiso 1 1 calc R U . . .
H46B H 0.260905 0.168968 0.217591 0.086 Uiso 1 1 calc R U . . .
H46C H 0.224664 0.190237 0.149377 0.086 Uiso 1 1 calc R U . . .
C96 C 0.2354(2) 0.38310(15) 0.12441(18) 0.0635(11) Uani 1 1 d . . . . .
H96A H 0.276487 0.365251 0.128262 0.095 Uiso 1 1 calc R U . . .
H96B H 0.215738 0.394435 0.081412 0.095 Uiso 1 1 calc R U . . .
H96C H 0.204538 0.360943 0.135539 0.095 Uiso 1 1 calc R U . . .
C136 C 0.2027(3) 0.2490(2) 0.41078(19) 0.0575(13) Uani 0.805(6) 1 d D U P C 1
H136 H 0.200190 0.257230 0.369322 0.069 Uiso 0.805(6) 1 calc R U P C 1
C34 C 0.0328(2) -0.05432(14) 0.05701(16) 0.0583(11) Uani 1 1 d . . . . .
H34A H 0.069944 -0.036576 0.050175 0.088 Uiso 1 1 calc R U . . .
H34B H -0.007919 -0.035405 0.038712 0.088 Uiso 1 1 calc R U . . .
H34C H 0.028466 -0.087047 0.037355 0.088 Uiso 1 1 calc R U . . .
C57 C 0.4089(2) -0.02631(16) 0.22390(18) 0.0583(10) Uani 1 1 d . . . . .
H57 H 0.451936 -0.040212 0.235045 0.070 Uiso 1 1 calc R U . . .
C97 C 0.18704(19) 0.45661(15) 0.16190(17) 0.0597(11) Uani 1 1 d . . . . .
H97A H 0.157044 0.436009 0.176428 0.090 Uiso 1 1 calc R U . . .
H97B H 0.165750 0.465467 0.118176 0.090 Uiso 1 1 calc R U . . .
H97C H 0.197691 0.486847 0.187065 0.090 Uiso 1 1 calc R U . . .
C109 C 0.5752(2) 0.56935(15) 0.4127(2) 0.0732(13) Uani 1 1 d . . . . .
H10A H 0.604572 0.544547 0.403817 0.110 Uiso 1 1 calc R U . . .
H10B H 0.530935 0.555286 0.404009 0.110 Uiso 1 1 calc R U . . .
H10C H 0.592272 0.579008 0.456616 0.110 Uiso 1 1 calc R U . . .
C63 C 0.3026(6) 0.0827(3) 0.4829(3) 0.055(2) Uani 0.520(9) 1 d D U P A 1
H63 H 0.319970 0.082274 0.527030 0.065 Uiso 0.520(9) 1 calc R U P A 1
C51 C 0.1912(2) 0.10539(16) -0.02907(17) 0.0604(11) Uani 1 1 d . . . . .
H51 H 0.211839 0.117405 -0.057778 0.072 Uiso 1 1 calc R U . . .
C52 C 0.2002(2) 0.05694(16) -0.00905(18) 0.0640(12) Uani 1 1 d . . . . .
H52 H 0.226136 0.035280 -0.024940 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0985(2) 0.05921(12) 0.45869(15) 0.0660(13) Uani 1 1 d . . . . .
H18A H 0.104103 0.030635 0.486599 0.099 Uiso 1 1 calc R U . . .
H18B H 0.093226 0.089346 0.480812 0.099 Uiso 1 1 calc R U . . .
H18C H 0.137456 0.062503 0.444922 0.099 Uiso 1 1 calc R U . . .
C88 C 0.4915(2) 0.36121(13) 0.06757(18) 0.0649(12) Uani 1 1 d . . . . .
H88A H 0.530319 0.382754 0.076090 0.097 Uiso 1 1 calc R U . . .
H88B H 0.456986 0.373273 0.030650 0.097 Uiso 1 1 calc R U . . .
H88C H 0.503743 0.327307 0.060162 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1525(2) 0.13610(14) -0.00747(17) 0.0598(11) Uani 1 1 d . . . . .
H50 H 0.145847 0.169378 -0.021795 0.072 Uiso 1 1 calc R U . . .
C99 C 0.4580(2) 0.44370(16) 0.43862(17) 0.0652(12) Uani 1 1 d . . . . .
H99A H 0.422590 0.463351 0.446065 0.098 Uiso 1 1 calc R U . . .
H99B H 0.500382 0.460301 0.457610 0.098 Uiso 1 1 calc R U . . .
H99C H 0.459043 0.410734 0.457070 0.098 Uiso 1 1 calc R U . . .
C114 C 0.3307(2) 0.54681(17) 0.46384(18) 0.0725(14) Uani 1 1 d . . . . .
H114 H 0.319867 0.514296 0.447752 0.087 Uiso 1 1 calc R U . . .
C112 C 0.3331(2) 0.75216(15) 0.2735(2) 0.0809(14) Uani 1 1 d . . . . .
H11A H 0.334991 0.774845 0.307830 0.121 Uiso 1 1 calc R U . . .
H11B H 0.288888 0.753273 0.242836 0.121 Uiso 1 1 calc R U . . .
H11C H 0.365802 0.762157 0.253702 0.121 Uiso 1 1 calc R U . . .
C108 C 0.6406(2) 0.63630(17) 0.3839(2) 0.0698(12) Uani 1 1 d . . . . .
H10D H 0.658998 0.645890 0.427688 0.105 Uiso 1 1 calc R U . . .
H10E H 0.637559 0.665564 0.357471 0.105 Uiso 1 1 calc R U . . .
H10F H 0.669391 0.611596 0.373874 0.105 Uiso 1 1 calc R U . . .
C43 C -0.0684(2) 0.07369(16) 0.0885(2) 0.0773(14) Uani 1 1 d . . . . .
H43A H -0.084133 0.082119 0.044131 0.116 Uiso 1 1 calc R U . . .
H43B H -0.099346 0.050586 0.097895 0.116 Uiso 1 1 calc R U . . .
H43C H -0.024784 0.058138 0.098599 0.116 Uiso 1 1 calc R U . . .
C100 C 0.4984(2) 0.40532(19) 0.35777(19) 0.0777(14) Uani 1 1 d . . . . .
H10G H 0.495482 0.372201 0.374502 0.117 Uiso 1 1 calc R U . . .
H10H H 0.542005 0.419445 0.378717 0.117 Uiso 1 1 calc R U . . .
H10I H 0.491630 0.402929 0.313010 0.117 Uiso 1 1 calc R U . . .
C15 C -0.0297(9) 0.2428(6) 0.3933(3) 0.051(3) Uani 0.274(10) 1 d D U P D 1
H15A H 0.017012 0.252224 0.405874 0.077 Uiso 0.274(10) 1 calc R U P D 1
H15B H -0.035736 0.215976 0.420207 0.077 Uiso 0.274(10) 1 calc R U P D 1
H15C H -0.056248 0.271458 0.397150 0.077 Uiso 0.274(10) 1 calc R U P D 1
C117 C 0.3624(2) 0.64122(16) 0.50901(19) 0.0692(12) Uani 1 1 d . . . . .
H117 H 0.373077 0.673964 0.524296 0.083 Uiso 1 1 calc R U . . .
C133 C 0.2112(3) 0.2259(3) 0.5332(2) 0.0631(13) Uani 0.805(6) 1 d D U P C 1
H133 H 0.213978 0.217991 0.574821 0.076 Uiso 0.805(6) 1 calc R U P C 1
C31 C 0.3103(2) -0.07133(18) 0.33370(19) 0.0725(13) Uani 1 1 d . . . . .
H31A H 0.332715 -0.098954 0.320678 0.109 Uiso 1 1 calc R U . . .
H31B H 0.332752 -0.063851 0.377653 0.109 Uiso 1 1 calc R U . . .
H31C H 0.311415 -0.042055 0.308424 0.109 Uiso 1 1 calc R U . . .
C135 C 0.1517(3) 0.2232(2) 0.4238(2) 0.0696(15) Uani 0.805(6) 1 d D U P C 1
H135 H 0.113918 0.212933 0.390920 0.084 Uiso 0.805(6) 1 calc R U P C 1
C44 C -0.1315(2) 0.14485(18) 0.1114(2) 0.0776(13) Uani 1 1 d . . . . .
H44A H -0.127678 0.175438 0.135640 0.116 Uiso 1 1 calc R U . . .
H44B H -0.162255 0.122188 0.121973 0.116 Uiso 1 1 calc R U . . .
H44C H -0.148081 0.152689 0.066920 0.116 Uiso 1 1 calc R U . . .
C116 C 0.3195(2) 0.61370(19) 0.5290(2) 0.0757(13) Uani 1 1 d . . . . .
H116 H 0.300229 0.627272 0.557879 0.091 Uiso 1 1 calc R U . . .
C84 C 0.5367(3) 0.54187(14) 0.0842(2) 0.102(2) Uani 1 1 d . . . . .
H84A H 0.549601 0.572619 0.068131 0.153 Uiso 1 1 calc R U . . .
H84B H 0.529584 0.515799 0.052671 0.153 Uiso 1 1 calc R U . . .
H84C H 0.571782 0.531691 0.121862 0.153 Uiso 1 1 calc R U . . .
C126 C 0.2688(3) 0.5534(2) 0.0991(3) 0.0613(19) Uani 0.641(12) 1 d D U P B 1
H126 H 0.306072 0.532770 0.116763 0.074 Uiso 0.641(12) 1 calc R U P B 1
C128 C 0.1812(4) 0.5822(3) 0.0117(3) 0.070(2) Uani 0.641(12) 1 d D U P B 1
H128 H 0.156368 0.579954 -0.031186 0.084 Uiso 0.641(12) 1 calc R U P B 1
C115 C 0.3043(3) 0.5662(2) 0.5072(2) 0.0903(17) Uani 1 1 d . . . . .
H115 H 0.275462 0.546625 0.522002 0.108 Uiso 1 1 calc R U . . .
C82 C 0.5860(4) 0.7553(3) 0.2276(3) 0.067(2) Uani 0.654(8) 1 d D U P E 1
H82A H 0.613932 0.781734 0.219888 0.101 Uiso 0.654(8) 1 calc R U P E 1
H82B H 0.611182 0.735944 0.263923 0.101 Uiso 0.654(8) 1 calc R U P E 1
H82C H 0.547324 0.769888 0.235326 0.101 Uiso 0.654(8) 1 calc R U P E 1
C17 C -0.0485(9) 0.2669(5) 0.2822(7) 0.055(3) Uani 0.274(10) 1 d D U P D 1
H17A H -0.074910 0.294909 0.288601 0.083 Uiso 0.274(10) 1 calc R U P D 1
H17B H -0.066233 0.255326 0.239125 0.083 Uiso 0.274(10) 1 calc R U P D 1
H17C H -0.002650 0.277455 0.290593 0.083 Uiso 0.274(10) 1 calc R U P D 1
C32 C 0.2391(3) -0.12921(18) 0.3679(2) 0.0846(15) Uani 1 1 d . . . . .
H32A H 0.193565 -0.140050 0.361260 0.127 Uiso 1 1 calc R U . . .
H32B H 0.258945 -0.118976 0.411349 0.127 Uiso 1 1 calc R U . . .
H32C H 0.264602 -0.156628 0.358661 0.127 Uiso 1 1 calc R U . . .
C134 C 0.1566(3) 0.2127(2) 0.4848(3) 0.0687(15) Uani 0.805(6) 1 d D U P C 1
H134 H 0.121293 0.195936 0.493408 0.082 Uiso 0.805(6) 1 calc R U P C 1
C16 C -0.1235(5) 0.2065(6) 0.3089(9) 0.075(4) Uani 0.274(10) 1 d D U P D 1
H16A H -0.128287 0.185219 0.342255 0.113 Uiso 0.274(10) 1 calc R U P D 1
H16B H -0.134587 0.187631 0.270000 0.113 Uiso 0.274(10) 1 calc R U P D 1
H16C H -0.153342 0.234975 0.303550 0.113 Uiso 0.274(10) 1 calc R U P D 1
C83 C 0.4166(3) 0.56308(13) 0.04036(16) 0.103(2) Uani 1 1 d . . . . .
H83A H 0.375279 0.567495 0.049933 0.154 Uiso 1 1 calc R U . . .
H83B H 0.411538 0.535998 0.010382 0.154 Uiso 1 1 calc R U . . .
H83C H 0.427380 0.593771 0.022524 0.154 Uiso 1 1 calc R U . . .
C111 C 0.2943(2) 0.6813(2) 0.3237(2) 0.0912(16) Uani 1 1 d . . . . .
H11D H 0.305221 0.647599 0.339959 0.137 Uiso 1 1 calc R U . . .
H11E H 0.251931 0.680917 0.290304 0.137 Uiso 1 1 calc R U . . .
H11F H 0.291271 0.703139 0.357252 0.137 Uiso 1 1 calc R U . . .
C127 C 0.2345(3) 0.5512(3) 0.0358(3) 0.0687(19) Uani 0.641(12) 1 d D U P B 1
H127 H 0.247509 0.528640 0.009567 0.082 Uiso 0.641(12) 1 calc R U P B 1
C142 C 0.2516(4) 0.7418(5) -0.0145(3) 0.114(3) Uani 0.604(6) 1 d D U P F 1
H142 H 0.216888 0.746819 -0.052370 0.137 Uiso 0.604(6) 1 calc R U P F 1
C61 C 0.2327(4) 0.1199(3) 0.3891(3) 0.052(2) Uani 0.520(9) 1 d D U P A 1
H61 H 0.202555 0.144915 0.368243 0.062 Uiso 0.520(9) 1 calc R U P A 1
C140 C 0.3515(5) 0.7010(5) 0.0440(5) 0.129(3) Uani 0.604(6) 1 d D U P F 1
H140 H 0.384256 0.676836 0.045233 0.155 Uiso 0.604(6) 1 calc R U P F 1
C141 C 0.3091(5) 0.7168(5) -0.0134(4) 0.120(3) Uani 0.604(6) 1 d D U P F 1
H141 H 0.319200 0.710715 -0.050775 0.144 Uiso 0.604(6) 1 calc R U P F 1
C130 C 0.1973(4) 0.6185(3) 0.1121(2) 0.069(2) Uani 0.641(12) 1 d D U P B 1
H130 H 0.185579 0.641817 0.138215 0.083 Uiso 0.641(12) 1 calc R U P B 1
C62 C 0.2583(5) 0.1190(3) 0.4539(3) 0.056(2) Uani 0.520(9) 1 d D U P A 1
H62 H 0.245123 0.143352 0.477910 0.067 Uiso 0.520(9) 1 calc R U P A 1
C80 C 0.6283(3) 0.7023(3) 0.1587(4) 0.086(2) Uani 0.654(8) 1 d D U P E 1
H80A H 0.654161 0.730533 0.151963 0.130 Uiso 0.654(8) 1 calc R U P E 1
H80B H 0.615606 0.681262 0.121597 0.130 Uiso 0.654(8) 1 calc R U P E 1
H80C H 0.654851 0.683068 0.194543 0.130 Uiso 0.654(8) 1 calc R U P E 1
C81 C 0.5243(4) 0.7488(3) 0.1135(3) 0.086(2) Uani 0.654(8) 1 d D U P E 1
H81A H 0.483260 0.761258 0.118846 0.128 Uiso 0.654(8) 1 calc R U P E 1
H81B H 0.513735 0.725907 0.078142 0.128 Uiso 0.654(8) 1 calc R U P E 1
H81C H 0.549973 0.776702 0.105645 0.128 Uiso 0.654(8) 1 calc R U P E 1
F8 F 0.1909(3) 0.7833(3) 0.0392(3) 0.175(3) Uani 0.604(6) 1 d D U P F 1
C64 C 0.3220(5) 0.0472(3) 0.4490(3) 0.068(2) Uani 0.520(9) 1 d D U P A 1
H64 H 0.352620 0.022373 0.469531 0.082 Uiso 0.520(9) 1 calc R U P A 1
C129 C 0.1631(4) 0.6167(4) 0.0488(3) 0.078(2) Uani 0.641(12) 1 d D U P B 1
H129 H 0.127563 0.638878 0.031039 0.094 Uiso 0.641(12) 1 calc R U P B 1
C65 C 0.2965(5) 0.0478(3) 0.3843(3) 0.058(2) Uani 0.520(9) 1 d D U P A 1
H65 H 0.309579 0.023666 0.360022 0.069 Uiso 0.520(9) 1 calc R U P A 1
C138 C 0.2952(4) 0.7522(4) 0.0971(3) 0.125(3) Uani 0.604(6) 1 d D U P F 1
H138 H 0.293617 0.769114 0.133396 0.150 Uiso 0.604(6) 1 calc R U P F 1
C17A C -0.0156(4) 0.27202(18) 0.3136(4) 0.0638(18) Uani 0.726(10) 1 d D U P D 2
H17D H -0.043200 0.301224 0.312495 0.096 Uiso 0.726(10) 1 calc R U P D 2
H17E H -0.007418 0.268589 0.273564 0.096 Uiso 0.726(10) 1 calc R U P D 2
H17F H 0.026558 0.275893 0.346856 0.096 Uiso 0.726(10) 1 calc R U P D 2
C16A C -0.1189(3) 0.2227(3) 0.2759(3) 0.0705(19) Uani 0.726(10) 1 d D U P D 2
H16D H -0.143117 0.193714 0.283277 0.106 Uiso 0.726(10) 1 calc R U P D 2
H16E H -0.112877 0.219842 0.234884 0.106 Uiso 0.726(10) 1 calc R U P D 2
H16F H -0.143849 0.252840 0.277448 0.106 Uiso 0.726(10) 1 calc R U P D 2
C15A C -0.0605(4) 0.2311(2) 0.3894(2) 0.0532(17) Uani 0.726(10) 1 d D U P D 2
H15D H -0.088597 0.204310 0.395934 0.080 Uiso 0.726(10) 1 calc R U P D 2
H15E H -0.081358 0.263107 0.391387 0.080 Uiso 0.726(10) 1 calc R U P D 2
H15F H -0.017393 0.229655 0.421736 0.080 Uiso 0.726(10) 1 calc R U P D 2
C62A C 0.2996(7) 0.1279(3) 0.4480(3) 0.078(3) Uani 0.480(9) 1 d D U P A 2
H62A H 0.317270 0.157769 0.468805 0.094 Uiso 0.480(9) 1 calc R U P A 2
C61A C 0.2719(6) 0.1272(3) 0.3837(3) 0.070(3) Uani 0.480(9) 1 d D U P A 2
H61A H 0.267521 0.156992 0.360418 0.084 Uiso 0.480(9) 1 calc R U P A 2
C65A C 0.2499(7) 0.0404(3) 0.3868(4) 0.086(3) Uani 0.480(9) 1 d D U P A 2
H65A H 0.230186 0.011109 0.365872 0.104 Uiso 0.480(9) 1 calc R U P A 2
C64A C 0.2785(7) 0.0411(3) 0.4513(4) 0.090(3) Uani 0.480(9) 1 d D U P A 2
H64A H 0.282219 0.011258 0.474399 0.108 Uiso 0.480(9) 1 calc R U P A 2
C60A C 0.2510(8) 0.0834(3) 0.3543(3) 0.065(3) Uani 0.480(9) 1 d D U P A 2
C63A C 0.3012(9) 0.0849(3) 0.4817(3) 0.079(3) Uani 0.480(9) 1 d D U P A 2
H63A H 0.318140 0.085561 0.525799 0.095 Uiso 0.480(9) 1 calc R U P A 2
C81A C 0.5103(5) 0.7643(4) 0.1508(7) 0.083(3) Uani 0.346(8) 1 d D U P E 2
H81D H 0.527931 0.791698 0.132331 0.125 Uiso 0.346(8) 1 calc R U P E 2
H81E H 0.499227 0.776451 0.187078 0.125 Uiso 0.346(8) 1 calc R U P E 2
H81F H 0.470621 0.751087 0.120050 0.125 Uiso 0.346(8) 1 calc R U P E 2
C80A C 0.6012(7) 0.7211(5) 0.1251(5) 0.073(3) Uani 0.346(8) 1 d D U P E 2
H80D H 0.628779 0.691288 0.131638 0.109 Uiso 0.346(8) 1 calc R U P E 2
H80E H 0.629193 0.750594 0.130562 0.109 Uiso 0.346(8) 1 calc R U P E 2
H80F H 0.569759 0.720738 0.082907 0.109 Uiso 0.346(8) 1 calc R U P E 2
C82A C 0.6110(7) 0.7398(6) 0.2355(4) 0.065(3) Uani 0.346(8) 1 d D U P E 2
H82D H 0.644896 0.714583 0.252528 0.097 Uiso 0.346(8) 1 calc R U P E 2
H82E H 0.585691 0.745134 0.264286 0.097 Uiso 0.346(8) 1 calc R U P E 2
H82F H 0.632092 0.770931 0.229859 0.097 Uiso 0.346(8) 1 calc R U P E 2
C226 C 0.2441(10) 0.5502(3) 0.1138(6) 0.093(4) Uani 0.359(12) 1 d D U P B 2
H226 H 0.266419 0.521609 0.134532 0.111 Uiso 0.359(12) 1 calc R U P B 2
C230 C 0.2284(11) 0.6383(4) 0.1132(5) 0.095(4) Uani 0.359(12) 1 d D U P B 2
H230 H 0.237121 0.669210 0.134341 0.114 Uiso 0.359(12) 1 calc R U P B 2
C227 C 0.2068(10) 0.5479(3) 0.0512(6) 0.094(4) Uani 0.359(12) 1 d D U P B 2
H227 H 0.197465 0.516801 0.030696 0.113 Uiso 0.359(12) 1 calc R U P B 2
C225 C 0.2484(12) 0.5944(4) 0.1455(5) 0.088(4) Uani 0.359(12) 1 d D U P B 2
C228 C 0.1833(13) 0.5912(4) 0.0190(6) 0.093(4) Uani 0.359(12) 1 d D U P B 2
H228 H 0.158810 0.589971 -0.024017 0.112 Uiso 0.359(12) 1 calc R U P B 2
C229 C 0.1956(11) 0.6365(3) 0.0496(5) 0.099(4) Uani 0.359(12) 1 d D U P B 2
H229 H 0.181493 0.666330 0.027076 0.119 Uiso 0.359(12) 1 calc R U P B 2
C137 C 0.2467(4) 0.7589(5) 0.0412(3) 0.117(2) Uani 0.604(6) 1 d D U P F 1
C139 C 0.3468(5) 0.7200(5) 0.0990(4) 0.133(3) Uani 0.604(6) 1 d D U P F 1
H139 H 0.378148 0.711118 0.137675 0.160 Uiso 0.604(6) 1 calc R U P F 1
C238 C 0.2698(5) 0.7298(5) -0.0162(4) 0.083(3) Uani 0.396(6) 1 d D U P F 2
H238 H 0.255751 0.737853 -0.059235 0.099 Uiso 0.396(6) 1 calc R U P F 2
C237 C 0.3297(6) 0.7066(5) 0.0108(4) 0.076(3) Uani 0.396(6) 1 d D U P F 2
C242 C 0.3514(5) 0.6948(4) 0.0736(3) 0.065(2) Uani 0.396(6) 1 d D U P F 2
H242 H 0.392591 0.678679 0.091630 0.078 Uiso 0.396(6) 1 calc R U P F 2
F8A F 0.3652(5) 0.6915(4) -0.0252(4) 0.171(4) Uani 0.396(6) 1 d D U P F 2
C241 C 0.3119(5) 0.7069(4) 0.1092(4) 0.083(3) Uani 0.396(6) 1 d D U P F 2
H241 H 0.326399 0.699217 0.152360 0.100 Uiso 0.396(6) 1 calc R U P F 2
C239 C 0.2304(5) 0.7412(5) 0.0205(5) 0.094(3) Uani 0.396(6) 1 d D U P F 2
H239 H 0.188763 0.756714 0.002337 0.113 Uiso 0.396(6) 1 calc R U P F 2
C240 C 0.2517(5) 0.7301(5) 0.0838(5) 0.097(3) Uani 0.396(6) 1 d D U P F 2
H240 H 0.225222 0.738279 0.109101 0.117 Uiso 0.396(6) 1 calc R U P F 2
F7A F 0.1279(8) 0.1914(6) 0.5242(7) 0.119(6) Uani 0.195(6) 1 d D U P C 2
C231 C 0.1756(9) 0.2019(9) 0.4973(7) 0.091(5) Uani 0.195(6) 1 d D U P C 2
C236 C 0.2281(12) 0.2316(14) 0.5300(8) 0.087(5) Uani 0.195(6) 1 d D U P C 2
H236 H 0.237202 0.236811 0.573350 0.104 Uiso 0.195(6) 1 calc R U P C 2
C232 C 0.1530(11) 0.2034(11) 0.4325(6) 0.093(5) Uani 0.195(6) 1 d D U P C 2
H232 H 0.113861 0.186261 0.410089 0.111 Uiso 0.195(6) 1 calc R U P C 2
C233 C 0.1880(14) 0.2299(11) 0.4009(8) 0.093(5) Uani 0.195(6) 1 d D U P C 2
H233 H 0.172638 0.231267 0.356705 0.111 Uiso 0.195(6) 1 calc R U P C 2
C235 C 0.2673(12) 0.2537(12) 0.4985(11) 0.087(5) Uani 0.195(6) 1 d D U P C 2
H235 H 0.308536 0.268053 0.520999 0.104 Uiso 0.195(6) 1 calc R U P C 2
C234 C 0.2455(14) 0.2546(12) 0.4338(11) 0.091(5) Uani 0.195(6) 1 d D U P C 2
H234 H 0.270039 0.272037 0.412023 0.109 Uiso 0.195(6) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
N1 Ca1 N2 131.06(8) . . ?
N1 Ca1 O1 68.64(7) . . ?
N2 Ca1 O1 68.96(7) . . ?
N1 Ca1 F2 94.23(8) . . ?
N2 Ca1 F2 134.70(8) . . ?
O1 Ca1 F2 145.65(7) . . ?
N1 Ca1 F3 103.37(8) . . ?
N2 Ca1 F3 92.92(8) . . ?
O1 Ca1 F3 80.90(7) . . ?
F2 Ca1 F3 74.28(7) . . ?
N1 Ca1 F1 112.62(7) . . ?
N2 Ca1 F1 91.32(7) . . ?
O1 Ca1 F1 147.50(7) . . ?
F2 Ca1 F1 66.05(6) . . ?
F3 Ca1 F1 127.24(7) . . ?
N1 Ca1 C2 21.84(7) . . ?
N2 Ca1 C2 110.55(7) . . ?
O1 Ca1 C2 47.12(6) . . ?
F2 Ca1 C2 114.38(7) . . ?
F3 Ca1 C2 99.93(7) . . ?
F1 Ca1 C2 127.18(7) . . ?
N1 Ca1 C12 112.72(7) . . ?
N2 Ca1 C12 21.87(7) . . ?
O1 Ca1 C12 47.23(6) . . ?
F2 Ca1 C12 150.09(7) . . ?
F3 Ca1 C12 86.58(7) . . ?
F1 Ca1 C12 111.70(7) . . ?
C2 Ca1 C12 91.10(7) . . ?
N4 Ca2 N3 131.61(8) . . ?
N4 Ca2 O2 68.64(7) . . ?
N3 Ca2 O2 68.45(7) . . ?
N4 Ca2 F5 130.64(8) . . ?
N3 Ca2 F5 97.75(8) . . ?
O2 Ca2 F5 148.86(8) . . ?
N4 Ca2 F6 93.50(8) . . ?
N3 Ca2 F6 100.43(9) . . ?
O2 Ca2 F6 80.42(8) . . ?
F5 Ca2 F6 74.71(8) . . ?
N4 Ca2 F4 91.94(7) . . ?
N3 Ca2 F4 110.68(8) . . ?
O2 Ca2 F4 144.24(8) . . ?
F5 Ca2 F4 66.17(7) . . ?
F6 Ca2 F4 132.26(8) . . ?
N4 Ca2 C77 21.87(7) . . ?
N3 Ca2 C77 113.05(8) . . ?
O2 Ca2 C77 46.99(7) . . ?
F5 Ca2 C77 146.37(8) . . ?
F6 Ca2 C77 86.32(8) . . ?
F4 Ca2 C77 111.88(7) . . ?
N4 Ca2 C67 111.32(8) . . ?
N3 Ca2 C67 21.63(8) . . ?
O2 Ca2 C67 46.97(7) . . ?
F5 Ca2 C67 117.51(8) . . ?
F6 Ca2 C67 96.51(8) . . ?
F4 Ca2 C67 125.06(7) . . ?
C77 Ca2 C67 91.67(7) . . ?
C48 F1 Ca1 139.76(18) . . ?
C13 O1 C1 116.8(2) . . ?
C13 O1 Ca1 118.55(14) . . ?
C1 O1 Ca1 118.77(14) . . ?
C54 F2 Ca1 147.39(17) . . ?
C60A F3 Ca1 136.2(6) . . ?
C60 F3 Ca1 136.7(4) . . ?
C119 F5 Ca2 145.73(17) . . ?
C113 F4 Ca2 138.42(19) . . ?
C78 O2 C66 117.7(2) . . ?
C78 O2 Ca2 119.24(15) . . ?
C66 O2 Ca2 119.65(16) . . ?
C77 N4 C101 116.1(2) . . ?
C77 N4 Ca2 119.56(17) . . ?
C101 N4 Ca2 124.19(16) . . ?
C225 F6 Ca2 150.0(10) . . ?
C125 F6 Ca2 140.6(3) . . ?
C12 N2 C36 115.9(2) . . ?
C12 N2 Ca1 119.51(17) . . ?
C36 N2 Ca1 124.54(16) . . ?
C2 N1 C24 117.4(2) . . ?
C2 N1 Ca1 119.67(17) . . ?
C24 N1 Ca1 122.75(17) . . ?
C67 N3 C89 117.0(2) . . ?
C67 N3 Ca2 120.08(17) . . ?
C89 N3 Ca2 122.82(17) . . ?
C8 C13 O1 121.5(2) . . ?
C8 C13 C12 124.2(2) . . ?
O1 C13 C12 114.2(2) . . ?
C73 C78 O2 122.0(2) . . ?
C73 C78 C77 124.2(3) . . ?
O2 C78 C77 113.6(2) . . ?
C6 C1 O1 121.5(2) . . ?
C6 C1 C2 124.8(2) . . ?
O1 C1 C2 113.7(2) . . ?
N1 C2 C3 126.7(2) . . ?
N1 C2 C1 118.3(2) . . ?
C3 C2 C1 115.0(2) . . ?
N1 C2 Ca1 38.49(12) . . ?
C3 C2 Ca1 162.71(19) . . ?
C1 C2 Ca1 80.26(15) . . ?
C9 C10 C11 118.0(2) . . ?
C9 C10 C14 121.7(2) . . ?
C11 C10 C14 120.2(2) . . ?
N4 C77 C76 126.4(2) . . ?
N4 C77 C78 118.3(2) . . ?
C76 C77 C78 115.3(2) . . ?
N4 C77 Ca2 38.57(12) . . ?
C76 C77 Ca2 164.28(19) . . ?
C78 C77 Ca2 80.03(16) . . ?
C41 C36 C37 120.2(3) . . ?
C41 C36 N2 120.2(3) . . ?
C37 C36 N2 119.6(3) . . ?
C1 C6 C5 117.1(2) . . ?
C1 C6 C7 120.4(2) . . ?
C5 C6 C7 122.4(2) . . ?
N2 C12 C11 126.0(2) . . ?
N2 C12 C13 118.4(2) . . ?
C11 C12 C13 115.6(2) . . ?
N2 C12 Ca1 38.62(12) . . ?
C11 C12 Ca1 164.16(18) . . ?
C13 C12 Ca1 80.01(15) . . ?
C102 C101 C106 120.1(3) . . ?
C102 C101 N4 119.7(3) . . ?
C106 C101 N4 120.1(3) . . ?
C10 C11 C12 122.8(2) . . ?
C4 C5 C6 121.2(2) . . ?
C71 C66 O2 121.9(2) . . ?
C71 C66 C67 124.8(3) . . ?
O2 C66 C67 113.4(2) . . ?
C75 C76 C77 122.6(3) . . ?
N3 C67 C68 127.3(3) . . ?
N3 C67 C66 118.0(2) . . ?
C68 C67 C66 114.7(3) . . ?
N3 C67 Ca2 38.29(12) . . ?
C68 C67 Ca2 164.2(2) . . ?
C66 C67 Ca2 79.98(16) . . ?
C105 C106 C101 118.8(3) . . ?
C105 C106 C107 120.1(3) . . ?
C101 C106 C107 121.1(2) . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 C45 120.2(3) . . ?
C36 C37 C45 121.0(3) . . ?
C10 C9 C8 121.9(2) . . ?
C74 C75 C76 118.6(3) . . ?
C74 C75 C79 120.0(2) . . ?
C76 C75 C79 121.4(3) . . ?
C13 C8 C9 117.3(2) . . ?
C13 C8 C7 120.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C20 122.0(2) . . ?
C3 C4 C20 118.8(2) . . ?
C49 C48 C53 124.1(3) . . ?
C49 C48 F1 117.7(3) . . ?
C53 C48 F1 118.2(3) . . ?
C17 C14 C15 111.2(6) . . ?
C15A C14 C16A 109.6(4) . . ?
C15A C14 C10 113.0(3) . . ?
C17 C14 C10 115.2(6) . . ?
C15 C14 C10 109.0(7) . . ?
C16A C14 C10 108.7(3) . . ?
C15A C14 C17A 107.7(3) . . ?
C16A C14 C17A 107.7(3) . . ?
C10 C14 C17A 110.0(3) . . ?
C17 C14 C16 108.6(5) . . ?
C15 C14 C16 108.5(6) . . ?
C10 C14 C16 103.9(6) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C33 120.4(3) . . ?
C24 C25 C33 120.8(3) . . ?
C103 C102 C101 118.3(3) . . ?
C103 C102 C110 120.4(3) . . ?
C101 C102 C110 121.2(3) . . ?
C29 C24 C25 119.7(3) . . ?
C29 C24 N1 121.5(3) . . ?
C25 C24 N1 118.7(3) . . ?
C6 C7 C8 109.3(2) . . ?
C6 C7 C19 111.0(3) . . ?
C8 C7 C19 110.0(3) . . ?
C6 C7 C18 108.1(3) . . ?
C8 C7 C18 108.6(3) . . ?
C19 C7 C18 109.9(3) . . ?
C40 C41 C36 118.4(3) . . ?
C40 C41 C42 120.2(3) . . ?
C36 C41 C42 121.4(3) . . ?
C59 C54 C55 125.0(3) . . ?
C59 C54 F2 117.4(3) . . ?
C55 C54 F2 117.5(3) . . ?
C61 C60 C65 123.2(5) . . ?
C61 C60 F3 119.5(5) . . ?
C65 C60 F3 117.3(5) . . ?
C120 C119 C124 125.2(3) . . ?
C120 C119 F5 117.5(3) . . ?
C124 C119 F5 117.3(3) . . ?
C66 C71 C70 117.3(3) . . ?
C66 C71 C72 120.8(3) . . ?
C70 C71 C72 121.9(3) . . ?
C94 C89 C90 119.2(3) . . ?
C94 C89 N3 121.5(3) . . ?
C90 C89 N3 119.1(3) . . ?
C22 C20 C21 108.5(3) . . ?
C22 C20 C23 107.3(3) . . ?
C21 C20 C23 109.0(3) . . ?
C22 C20 C4 112.4(2) . . ?
C21 C20 C4 111.3(3) . . ?
C23 C20 C4 108.2(3) . . ?
C69 C70 C71 121.1(3) . . ?
C119 C120 C121 117.0(3) . . ?
C70 C69 C68 119.2(3) . . ?
C70 C69 C85 122.1(3) . . ?
C68 C69 C85 118.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C78 C73 C74 117.7(3) . . ?
C78 C73 C72 120.7(3) . . ?
C74 C73 C72 121.6(3) . . ?
C91 C90 C89 118.8(3) . . ?
C91 C90 C98 120.6(3) . . ?
C89 C90 C98 120.5(3) . . ?
C39 C38 C37 121.2(3) . . ?
C88 C85 C86 108.3(3) . . ?
C88 C85 C87 109.1(3) . . ?
C86 C85 C87 108.4(3) . . ?
C88 C85 C69 111.6(3) . . ?
C86 C85 C69 107.8(3) . . ?
C87 C85 C69 111.7(3) . . ?
C54 C59 C58 116.8(3) . . ?
C109 C107 C108 110.6(3) . . ?
C109 C107 C106 111.3(3) . . ?
C108 C107 C106 112.2(3) . . ?
C104 C105 C106 121.0(3) . . ?
C37 C45 C47 113.7(3) . . ?
C37 C45 C46 111.2(3) . . ?
C47 C45 C46 109.9(3) . . ?
C69 C68 C67 122.7(3) . . ?
C73 C74 C75 121.4(3) . . ?
C93 C94 C89 119.1(3) . . ?
C93 C94 C95 119.1(3) . . ?
C89 C94 C95 121.8(3) . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C30 119.1(3) . . ?
C24 C29 C30 122.2(3) . . ?
C104 C103 C102 121.5(3) . . ?
C102 C110 C112 114.0(3) . . ?
C102 C110 C111 111.7(3) . . ?
C112 C110 C111 111.1(4) . . ?
C119 C124 C123 116.6(4) . . ?
C105 C104 C103 120.3(3) . . ?
C39 C40 C41 121.4(3) . . ?
C54 C55 C56 117.2(3) . . ?
C25 C33 C35 110.4(3) . . ?
C25 C33 C34 114.6(3) . . ?
C35 C33 C34 109.1(3) . . ?
C43 C42 C41 112.6(3) . . ?
C43 C42 C44 110.1(3) . . ?
C41 C42 C44 112.7(3) . . ?
C82 C79 C81 113.0(4) . . ?
C82 C79 C75 114.6(4) . . ?
C80A C79 C75 119.6(5) . . ?
C81 C79 C75 108.9(3) . . ?
C80A C79 C82A 109.1(6) . . ?
C75 C79 C82A 110.3(6) . . ?
C80A C79 C81A 107.1(5) . . ?
C75 C79 C81A 104.9(5) . . ?
C82A C79 C81A 104.6(5) . . ?
C82 C79 C80 107.3(4) . . ?
C81 C79 C80 106.2(4) . . ?
C75 C79 C80 106.3(4) . . ?
C97 C95 C94 112.0(3) . . ?
C97 C95 C96 110.2(3) . . ?
C94 C95 C96 112.0(3) . . ?
C118 C113 C114 124.1(4) . . ?
C118 C113 F4 118.0(3) . . ?
C114 C113 F4 117.9(3) . . ?
C48 C49 C50 117.5(3) . . ?
C31 C30 C29 112.1(3) . . ?
C31 C30 C32 108.3(3) . . ?
C29 C30 C32 111.7(3) . . ?
C90 C98 C99 114.9(3) . . ?
C90 C98 C100 110.0(3) . . ?
C99 C98 C100 109.0(3) . . ?
C122 C121 C120 120.3(4) . . ?
C40 C39 C38 119.9(3) . . ?
C48 C53 C52 117.3(3) . . ?
C92 C91 C90 121.6(3) . . ?
C92 C93 C94 121.5(3) . . ?
C91 C92 C93 119.7(3) . . ?
C27 C26 C25 121.4(4) . . ?
C83 C72 C71 109.4(3) . . ?
C83 C72 C73 108.0(3) . . ?
C71 C72 C73 109.9(2) . . ?
C83 C72 C84 109.1(4) . . ?
C71 C72 C84 110.4(3) . . ?
C73 C72 C84 109.8(3) . . ?
C113 C118 C117 117.4(4) . . ?
C57 C58 C59 120.7(4) . . ?
C130 C125 C126 122.4(4) . . ?
C130 C125 F6 114.7(5) . . ?
C126 C125 F6 122.8(4) . . ?
C57 C56 C55 120.1(4) . . ?
C27 C28 C29 121.8(4) . . ?
C122 C123 C124 120.0(4) . . ?
C121 C122 C123 120.9(4) . . ?
C26 C27 C28 119.6(3) . . ?
F7 C131 C132 119.0(4) . . ?
F7 C131 C136 118.0(4) . . ?
C132 C131 C136 123.0(4) . . ?
C131 C132 C133 119.2(4) . . ?
C131 C136 C135 117.4(4) . . ?
C58 C57 C56 120.3(4) . . ?
C64 C63 C62 120.9(5) . . ?
C50 C51 C52 119.7(3) . . ?
C51 C52 C53 120.4(4) . . ?
C51 C50 C49 120.9(4) . . ?
C113 C114 C115 117.5(4) . . ?
C116 C117 C118 120.7(4) . . ?
C134 C133 C132 119.3(4) . . ?
C134 C135 C136 119.6(4) . . ?
C117 C116 C115 119.7(4) . . ?
C125 C126 C127 119.0(4) . . ?
C127 C128 C129 121.4(4) . . ?
C116 C115 C114 120.4(4) . . ?
C133 C134 C135 121.5(4) . . ?
C128 C127 C126 118.8(5) . . ?
C137 C142 C141 117.8(5) . . ?
C60 C61 C62 118.3(4) . . ?
C139 C140 C141 121.1(5) . . ?
C142 C141 C140 118.2(5) . . ?
C125 C130 C129 118.8(4) . . ?
C63 C62 C61 119.7(4) . . ?
C63 C64 C65 119.6(5) . . ?
C128 C129 C130 119.4(4) . . ?
C60 C65 C64 118.3(4) . . ?
C137 C138 C139 118.1(5) . . ?
C63A C62A C61A 119.7(5) . . ?
C60A C61A C62A 119.4(5) . . ?
C60A C65A C64A 118.3(5) . . ?
C63A C64A C65A 120.2(5) . . ?
F3 C60A C61A 117.6(6) . . ?
F3 C60A C65A 120.4(6) . . ?
C61A C60A C65A 121.8(5) . . ?
C64A C63A C62A 120.1(5) . . ?
C225 C226 C227 119.4(6) . . ?
C225 C230 C229 119.1(5) . . ?
C228 C227 C226 119.7(5) . . ?
F6 C225 C226 113.0(9) . . ?
F6 C225 C230 125.7(9) . . ?
C226 C225 C230 120.4(6) . . ?
C227 C228 C229 119.9(6) . . ?
C228 C229 C230 120.2(6) . . ?
F8 C137 C138 119.8(5) . . ?
F8 C137 C142 117.0(5) . . ?
C138 C137 C142 123.2(5) . . ?
C140 C139 C138 119.0(5) . . ?
C237 C238 C239 119.2(5) . . ?
F8A C237 C238 119.4(6) . . ?
F8A C237 C242 119.0(6) . . ?
C238 C237 C242 121.4(5) . . ?
C241 C242 C237 118.5(5) . . ?
C242 C241 C240 121.6(5) . . ?
C238 C239 C240 120.2(5) . . ?
C241 C240 C239 119.2(5) . . ?
F7A C231 C236 118.1(9) . . ?
F7A C231 C232 114.5(8) . . ?
C236 C231 C232 120.0(7) . . ?
C231 C236 C235 119.3(7) . . ?
C233 C232 C231 119.6(6) . . ?
C232 C233 C234 120.0(6) . . ?
C234 C235 C236 119.4(6) . . ?
C233 C234 C235 120.2(6) . . ?
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
Ca1 N1 2.300(2) . ?
Ca1 N2 2.305(2) . ?
Ca1 O1 2.3621(18) . ?
Ca1 F2 2.3873(18) . ?
Ca1 F3 2.398(2) . ?
Ca1 F1 2.5082(18) . ?
Ca1 C2 3.211(3) . ?
Ca1 C12 3.213(3) . ?
Ca2 N4 2.301(2) . ?
Ca2 N3 2.303(2) . ?
Ca2 O2 2.3521(19) . ?
Ca2 F5 2.3687(19) . ?
Ca2 F6 2.415(2) . ?
Ca2 F4 2.5286(19) . ?
Ca2 C77 3.210(3) . ?
Ca2 C67 3.216(3) . ?
F1 C48 1.394(3) . ?
O1 C13 1.408(3) . ?
O1 C1 1.409(3) . ?
F2 C54 1.391(4) . ?
F3 C60A 1.338(7) . ?
F3 C60 1.390(6) . ?
F5 C119 1.392(4) . ?
F4 C113 1.389(4) . ?
O2 C78 1.403(3) . ?
O2 C66 1.403(3) . ?
N4 C77 1.375(3) . ?
N4 C101 1.426(3) . ?
F6 C225 1.231(10) . ?
F6 C125 1.423(6) . ?
N2 C12 1.375(3) . ?
N2 C36 1.429(3) . ?
N1 C2 1.375(3) . ?
N1 C24 1.429(3) . ?
N3 C67 1.370(4) . ?
N3 C89 1.424(4) . ?
C13 C8 1.374(4) . ?
C13 C12 1.410(4) . ?
C78 C73 1.375(4) . ?
C78 C77 1.409(4) . ?
C1 C6 1.368(4) . ?
C1 C2 1.410(4) . ?
C2 C3 1.406(4) . ?
C10 C9 1.396(4) . ?
C10 C11 1.398(4) . ?
C10 C14 1.537(4) . ?
C77 C76 1.401(4) . ?
C36 C41 1.409(4) . ?
C36 C37 1.410(4) . ?
C6 C5 1.413(4) . ?
C6 C7 1.527(4) . ?
C12 C11 1.399(4) . ?
C101 C102 1.406(4) . ?
C101 C106 1.418(4) . ?
C5 C4 1.383(4) . ?
C66 C71 1.373(4) . ?
C66 C67 1.417(4) . ?
C76 C75 1.397(4) . ?
C67 C68 1.406(4) . ?
C106 C105 1.397(4) . ?
C106 C107 1.526(4) . ?
C37 C38 1.395(4) . ?
C37 C45 1.512(5) . ?
C9 C8 1.400(4) . ?
C75 C74 1.392(4) . ?
C75 C79 1.535(4) . ?
C8 C7 1.534(4) . ?
C4 C3 1.390(4) . ?
C4 C20 1.538(4) . ?
C48 C49 1.353(4) . ?
C48 C53 1.361(4) . ?
C14 C15A 1.515(4) . ?
C14 C17 1.515(6) . ?
C14 C15 1.521(7) . ?
C14 C16A 1.530(5) . ?
C14 C17A 1.549(5) . ?
C14 C16 1.549(7) . ?
C25 C26 1.396(4) . ?
C25 C24 1.415(4) . ?
C25 C33 1.513(5) . ?
C102 C103 1.402(4) . ?
C102 C110 1.509(5) . ?
C24 C29 1.413(4) . ?
C7 C19 1.539(5) . ?
C7 C18 1.549(5) . ?
C41 C40 1.402(4) . ?
C41 C42 1.515(4) . ?
C54 C59 1.357(5) . ?
C54 C55 1.359(5) . ?
C60 C61 1.352(6) . ?
C60 C65 1.371(6) . ?
C119 C120 1.350(5) . ?
C119 C124 1.370(5) . ?
C71 C70 1.408(4) . ?
C71 C72 1.534(4) . ?
C89 C94 1.417(4) . ?
C89 C90 1.420(4) . ?
C20 C22 1.528(4) . ?
C20 C21 1.529(5) . ?
C20 C23 1.533(5) . ?
C70 C69 1.386(4) . ?
C120 C121 1.382(5) . ?
C69 C68 1.392(4) . ?
C69 C85 1.539(4) . ?
C73 C74 1.391(4) . ?
C73 C72 1.533(4) . ?
C90 C91 1.397(4) . ?
C90 C98 1.513(5) . ?
C38 C39 1.380(5) . ?
C85 C88 1.528(4) . ?
C85 C86 1.530(5) . ?
C85 C87 1.531(5) . ?
C59 C58 1.382(5) . ?
C107 C109 1.508(5) . ?
C107 C108 1.524(5) . ?
C105 C104 1.369(5) . ?
C45 C47 1.529(4) . ?
C45 C46 1.531(5) . ?
C94 C93 1.385(4) . ?
C94 C95 1.525(5) . ?
C29 C28 1.387(4) . ?
C29 C30 1.517(5) . ?
C103 C104 1.372(5) . ?
C110 C112 1.511(5) . ?
C110 C111 1.516(5) . ?
C124 C123 1.387(5) . ?
C40 C39 1.370(5) . ?
C55 C56 1.381(5) . ?
C33 C35 1.516(5) . ?
C33 C34 1.525(4) . ?
C42 C43 1.507(5) . ?
C42 C44 1.535(5) . ?
C79 C82 1.499(5) . ?
C79 C80A 1.509(6) . ?
C79 C81 1.509(5) . ?
C79 C82A 1.551(7) . ?
C79 C81A 1.580(6) . ?
C79 C80 1.585(5) . ?
C95 C97 1.524(5) . ?
C95 C96 1.530(4) . ?
C113 C118 1.348(5) . ?
C113 C114 1.355(5) . ?
C49 C50 1.373(5) . ?
C30 C31 1.516(5) . ?
C30 C32 1.531(5) . ?
C98 C99 1.524(5) . ?
C98 C100 1.526(6) . ?
C121 C122 1.369(5) . ?
C53 C52 1.381(5) . ?
C91 C92 1.369(5) . ?
C93 C92 1.382(5) . ?
C26 C27 1.372(5) . ?
C72 C83 1.530(6) . ?
C72 C84 1.547(6) . ?
C118 C117 1.384(6) . ?
C58 C57 1.371(5) . ?
C125 C130 1.359(5) . ?
C125 C126 1.385(6) . ?
C56 C57 1.380(5) . ?
C28 C27 1.380(5) . ?
C123 C122 1.372(5) . ?
F7 C131 1.337(4) . ?
C131 C132 1.367(5) . ?
C131 C136 1.377(5) . ?
C132 C133 1.378(5) . ?
C136 C135 1.401(5) . ?
C63 C64 1.370(6) . ?
C63 C62 1.376(6) . ?
C51 C50 1.366(5) . ?
C51 C52 1.377(5) . ?
C114 C115 1.379(6) . ?
C117 C116 1.362(6) . ?
C133 C134 1.373(5) . ?
C135 C134 1.380(5) . ?
C116 C115 1.375(6) . ?
C126 C127 1.391(5) . ?
C128 C127 1.380(6) . ?
C128 C129 1.387(6) . ?
C142 C137 1.378(6) . ?
C142 C141 1.395(6) . ?
C61 C62 1.396(6) . ?
C140 C139 1.380(6) . ?
C140 C141 1.397(6) . ?
C130 C129 1.390(5) . ?
F8 C137 1.349(5) . ?
C64 C65 1.393(6) . ?
C138 C137 1.370(6) . ?
C138 C139 1.394(6) . ?
C62A C63A 1.382(6) . ?
C62A C61A 1.390(6) . ?
C61A C60A 1.360(6) . ?
C65A C60A 1.378(6) . ?
C65A C64A 1.394(6) . ?
C64A C63A 1.376(6) . ?
C226 C225 1.378(7) . ?
C226 C227 1.391(7) . ?
C230 C225 1.387(7) . ?
C230 C229 1.390(7) . ?
C227 C228 1.386(7) . ?
C228 C229 1.388(7) . ?
C238 C237 1.382(6) . ?
C238 C239 1.392(6) . ?
C237 F8A 1.338(6) . ?
C237 C242 1.387(6) . ?
C242 C241 1.379(6) . ?
C241 C240 1.380(7) . ?
C239 C240 1.393(7) . ?
F7A C231 1.371(7) . ?
C231 C236 1.386(7) . ?
C231 C232 1.393(7) . ?
C236 C235 1.393(7) . ?
C232 C233 1.386(7) . ?
C233 C234 1.389(7) . ?
C235 C234 1.391(7) . ?
