#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:14 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707658.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_7707658
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         'C59 H72 F2 Mg N2 O, 1.5(C6 H5 F)'
_chemical_formula_sum            'C68 H79.5 F3.5 Mg N2 O'
_chemical_formula_weight         1031.64
_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                 104.791(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1012(14)
_cell_length_b                   19.7730(11)
_cell_length_c                   26.1381(16)
_cell_measurement_reflns_used    11048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.8260
_cell_measurement_theta_min      3.6540
_cell_volume                     12043.4(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 8.1297
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44507
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.288
_diffrn_reflns_theta_min         1.625
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         23638
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1771P)²+6.5105P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15707
_reflns_number_total             23638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01532j2.cif
_cod_data_source_block           JSM21-01-1801-2
_cod_depositor_comments
'Adding full bibliography for 7707658--7707664.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C68 H79.50 F3.50 Mg N2 O'
_cod_database_code               7707658
_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   0.988
_shelx_estimated_absorpt_t_max   0.993
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
Mg1 Mg 0.03959(5) 0.78787(6) 0.26499(4) 0.0432(3) Uani 1 1 d . . . . .
F1 F -0.03718(10) 0.73341(12) 0.23834(10) 0.0600(5) Uani 1 1 d . . . . .
O1 O 0.10988(10) 0.85082(11) 0.28777(9) 0.0418(5) Uani 1 1 d . . . . .
N1 N 0.03330(12) 0.81714(15) 0.33712(11) 0.0449(6) Uani 1 1 d . . . . .
C1 C 0.11286(14) 0.88700(17) 0.33452(12) 0.0422(6) Uani 1 1 d . . . . .
Mg2 Mg 0.46364(5) 0.64400(6) 0.23998(4) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.07813(10) 0.69368(11) 0.28227(10) 0.0583(5) Uani 1 1 d . . . . .
O2 O 0.39132(10) 0.58536(11) 0.21616(9) 0.0439(5) Uani 1 1 d . . . . .
N2 N 0.05045(13) 0.81694(15) 0.19425(11) 0.0455(6) Uani 1 1 d . . . . .
C2 C 0.07182(14) 0.86681(16) 0.36102(13) 0.0428(7) Uani 1 1 d . . . . .
F3 F 0.54068(10) 0.69667(13) 0.26552(10) 0.0622(6) Uani 1 1 d . . . . .
N3 N 0.45169(14) 0.61475(18) 0.31018(12) 0.0536(7) Uani 1 1 d . . . . .
C3 C 0.07412(15) 0.90061(18) 0.40888(13) 0.0467(7) Uani 1 1 d . . . . .
H3 H 0.048449 0.887845 0.429369 0.056 Uiso 1 1 calc R U . . .
F4 F 0.42324(10) 0.73707(11) 0.22417(11) 0.0639(6) Uani 1 1 d . . . . .
N4 N 0.47148(12) 0.61341(15) 0.16906(11) 0.0442(6) Uani 1 1 d . . . . .
C4 C 0.11356(16) 0.95269(17) 0.42679(13) 0.0474(7) Uani 1 1 d . . . . .
F5 F 0.6788(3) 0.7380(4) 0.3130(3) 0.148(2) Uiso 0.75 1 d D U P A 1
C5 C 0.15143(16) 0.97140(18) 0.39714(14) 0.0479(7) Uani 1 1 d . . . . .
H5 H 0.177752 1.007217 0.409363 0.057 Uiso 1 1 calc R U . . .
F6 F 0.7507(4) 0.7535(5) 0.5871(3) 0.161(5) Uiso 0.529(11) 1 d D U P B 1
C6 C 0.15173(15) 0.93846(17) 0.34926(13) 0.0446(7) Uani 1 1 d . . . . .
F7 F 0.2580(5) 0.6564(7) 0.0618(4) 0.221(5) Uiso 0.554(11) 1 d D U P C 1
C7 C 0.19210(16) 0.95598(19) 0.31448(14) 0.0498(8) Uani 1 1 d . . . . .
C8 C 0.16198(15) 0.93891(17) 0.25633(14) 0.0452(7) Uani 1 1 d . . . . .
C9 C 0.17252(16) 0.97208(18) 0.21217(14) 0.0482(7) Uani 1 1 d . . . . .
H9 H 0.198732 1.008858 0.217352 0.058 Uiso 1 1 calc R U . . .
C10 C 0.14492(17) 0.95166(18) 0.16065(15) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.10493(16) 0.89899(18) 0.15307(13) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.086422 0.885315 0.118022 0.058 Uiso 1 1 calc R U . . .
C12 C 0.09132(15) 0.86562(17) 0.19591(14) 0.0448(7) Uani 1 1 d . . . . .
C13 C 0.12329(15) 0.88707(16) 0.24631(13) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.15548(19) 0.9880(2) 0.11168(15) 0.0640(10) Uani 1 1 d D U . . .
C15 C 0.1208(5) 1.0539(4) 0.1044(4) 0.078(2) Uani 0.485(9) 1 d D U P D 1
H15A H 0.129306 1.078842 0.137893 0.116 Uiso 0.485(9) 1 calc R U P D 1
H15B H 0.079758 1.043404 0.093385 0.116 Uiso 0.485(9) 1 calc R U P D 1
H15C H 0.131267 1.081668 0.077191 0.116 Uiso 0.485(9) 1 calc R U P D 1
C16 C 0.2196(3) 1.0065(6) 0.1207(4) 0.079(2) Uani 0.485(9) 1 d D U P D 1
H16A H 0.242343 0.964952 0.123195 0.118 Uiso 0.485(9) 1 calc R U P D 1
H16B H 0.232310 1.032272 0.153622 0.118 Uiso 0.485(9) 1 calc R U P D 1
H16C H 0.224741 1.033836 0.090999 0.118 Uiso 0.485(9) 1 calc R U P D 1
C17 C 0.1373(5) 0.9459(5) 0.0611(3) 0.082(2) Uani 0.485(9) 1 d D U P D 1
H17A H 0.152770 0.966386 0.033520 0.123 Uiso 0.485(9) 1 calc R U P D 1
H17B H 0.095332 0.944631 0.049251 0.123 Uiso 0.485(9) 1 calc R U P D 1
H17C H 0.152181 0.899825 0.068211 0.123 Uiso 0.485(9) 1 calc R U P D 1
C18 C 0.24616(16) 0.9112(3) 0.33149(17) 0.0623(10) Uani 1 1 d . . . . .
H18A H 0.264841 0.919289 0.368921 0.093 Uiso 1 1 calc R U . . .
H18B H 0.272812 0.922491 0.310034 0.093 Uiso 1 1 calc R U . . .
H18C H 0.235165 0.863521 0.326314 0.093 Uiso 1 1 calc R U . . .
C19 C 0.2089(2) 1.0305(2) 0.32026(17) 0.0660(11) Uani 1 1 d . . . . .
H19A H 0.174299 1.058527 0.309659 0.099 Uiso 1 1 calc R U . . .
H19B H 0.234519 1.040829 0.297623 0.099 Uiso 1 1 calc R U . . .
H19C H 0.228599 1.040052 0.357224 0.099 Uiso 1 1 calc R U . . .
C20 C 0.11319(17) 0.98979(18) 0.47835(14) 0.0571(9) Uani 1 1 d D U . . .
C21 C 0.0825(5) 0.9477(5) 0.5129(4) 0.081(2) Uani 0.620(14) 1 d D U P E 1
H21A H 0.086021 0.970764 0.546802 0.122 Uiso 0.620(14) 1 calc R U P E 1
H21B H 0.100211 0.902863 0.519319 0.122 Uiso 0.620(14) 1 calc R U P E 1
H21C H 0.041818 0.942895 0.494549 0.122 Uiso 0.620(14) 1 calc R U P E 1
C22 C 0.0815(4) 1.0560(3) 0.4646(4) 0.065(2) Uani 0.620(14) 1 d D U P E 1
H22A H 0.078465 1.078612 0.497169 0.097 Uiso 0.620(14) 1 calc R U P E 1
H22B H 0.042923 1.047244 0.442095 0.097 Uiso 0.620(14) 1 calc R U P E 1
H22C H 0.102471 1.085125 0.445668 0.097 Uiso 0.620(14) 1 calc R U P E 1
C23 C 0.1750(3) 1.0029(6) 0.5107(4) 0.080(2) Uani 0.620(14) 1 d D U P E 1
H23A H 0.194812 1.031116 0.490121 0.120 Uiso 0.620(14) 1 calc R U P E 1
H23B H 0.195260 0.959696 0.519026 0.120 Uiso 0.620(14) 1 calc R U P E 1
H23C H 0.174407 1.026190 0.543660 0.120 Uiso 0.620(14) 1 calc R U P E 1
C24 C -0.00734(15) 0.79338(18) 0.36417(14) 0.0459(7) Uani 1 1 d . . . . .
C25 C 0.00599(16) 0.73813(19) 0.39920(14) 0.0487(7) Uani 1 1 d . . . . .
C26 C -0.03717(18) 0.7107(2) 0.42008(15) 0.0576(9) Uani 1 1 d . . . . .
H26 H -0.028491 0.673193 0.443443 0.069 Uiso 1 1 calc R U . . .
C27 C -0.09180(18) 0.7370(3) 0.40752(17) 0.0669(11) Uani 1 1 d . . . . .
H27 H -0.120786 0.716883 0.421234 0.080 Uiso 1 1 calc R U . . .
C28 C -0.10427(18) 0.7929(3) 0.37479(18) 0.0640(10) Uani 1 1 d . . . . .
H28 H -0.141747 0.811765 0.366900 0.077 Uiso 1 1 calc R U . . .
C29 C -0.06261(17) 0.8220(2) 0.35317(16) 0.0548(8) Uani 1 1 d . . . . .
C30 C -0.0773(2) 0.8841(3) 0.3185(2) 0.0696(12) Uani 1 1 d . . . . .
H30 H -0.043346 0.895745 0.304925 0.084 Uiso 1 1 calc R U . . .
C31 C -0.1284(3) 0.8714(3) 0.2710(2) 0.0910(17) Uani 1 1 d . . . . .
H31A H -0.120862 0.831273 0.251817 0.137 Uiso 1 1 calc R U . . .
H31B H -0.133984 0.910699 0.247440 0.137 Uiso 1 1 calc R U . . .
H31C H -0.163036 0.864010 0.283383 0.137 Uiso 1 1 calc R U . . .
C32 C -0.0901(3) 0.9450(3) 0.3511(3) 0.0992(19) Uani 1 1 d . . . . .
H32A H -0.124338 0.935445 0.363535 0.149 Uiso 1 1 calc R U . . .
H32B H -0.096698 0.985554 0.328756 0.149 Uiso 1 1 calc R U . . .
H32C H -0.057277 0.952643 0.381552 0.149 Uiso 1 1 calc R U . . .
C33 C 0.06578(18) 0.7089(2) 0.41620(16) 0.0553(8) Uani 1 1 d . . . . .
H33 H 0.089323 0.730544 0.394283 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0683(2) 0.6324(2) 0.4088(2) 0.0700(11) Uani 1 1 d . . . . .
H34A H 0.046689 0.609776 0.430970 0.105 Uiso 1 1 calc R U . . .
H34B H 0.108345 0.617383 0.419139 0.105 Uiso 1 1 calc R U . . .
H34C H 0.051420 0.621018 0.371598 0.105 Uiso 1 1 calc R U . . .
C35 C 0.09284(19) 0.7270(2) 0.47408(17) 0.0644(10) Uani 1 1 d . . . . .
H35A H 0.094122 0.776245 0.478129 0.097 Uiso 1 1 calc R U . . .
H35B H 0.131914 0.708730 0.484812 0.097 Uiso 1 1 calc R U . . .
H35C H 0.069840 0.707484 0.496377 0.097 Uiso 1 1 calc R U . . .
C36 C 0.02145(16) 0.79067(18) 0.14344(14) 0.0474(7) Uani 1 1 d . . . . .
C37 C -0.03396(19) 0.8134(2) 0.11797(16) 0.0598(9) Uani 1 1 d . . . . .
C38 C -0.06274(19) 0.7832(2) 0.07057(18) 0.0653(10) Uani 1 1 d . . . . .
H38 H -0.100405 0.797837 0.053324 0.078 Uiso 1 1 calc R U . . .
C39 C -0.03749(19) 0.7320(2) 0.04802(16) 0.0592(9) Uani 1 1 d . . . . .
H39 H -0.057475 0.712299 0.015380 0.071 Uiso 1 1 calc R U . . .
C40 C 0.01624(18) 0.7104(2) 0.07311(15) 0.0538(8) Uani 1 1 d . . . . .
H40 H 0.033109 0.674908 0.057743 0.065 Uiso 1 1 calc R U . . .
C41 C 0.04702(16) 0.73866(18) 0.12039(14) 0.0481(7) Uani 1 1 d . . . . .
C42 C 0.10718(17) 0.7126(2) 0.14580(14) 0.0536(8) Uani 1 1 d . . . . .
H42 H 0.121927 0.736902 0.180120 0.064 Uiso 1 1 calc R U . . .
C43 C 0.14798(18) 0.7271(3) 0.11092(18) 0.0650(10) Uani 1 1 d . . . . .
H43A H 0.133181 0.705821 0.076238 0.097 Uiso 1 1 calc R U . . .
H43B H 0.186020 0.708679 0.127726 0.097 Uiso 1 1 calc R U . . .
H43C H 0.150880 0.776050 0.106427 0.097 Uiso 1 1 calc R U . . .
C44 C 0.1074(2) 0.6374(2) 0.15747(17) 0.0655(10) Uani 1 1 d . . . . .
H44A H 0.078081 0.627424 0.176378 0.098 Uiso 1 1 calc R U . . .
H44B H 0.145195 0.624239 0.179417 0.098 Uiso 1 1 calc R U . . .
H44C H 0.099026 0.612060 0.124170 0.098 Uiso 1 1 calc R U . . .
C45 C -0.0624(2) 0.8703(3) 0.1403(2) 0.0795(14) Uani 1 1 d . . . . .
H45 H -0.044003 0.873045 0.179116 0.095 Uiso 1 1 calc R U . . .
C46 C -0.1264(3) 0.8598(4) 0.1332(3) 0.100(2) Uani 1 1 d . . . . .
H46A H -0.145210 0.853773 0.095503 0.150 Uiso 1 1 calc R U . . .
H46B H -0.142713 0.899404 0.146609 0.150 Uiso 1 1 calc R U . . .
H46C H -0.132662 0.819499 0.152782 0.150 Uiso 1 1 calc R U . . .
C47 C -0.0522(3) 0.9364(3) 0.1161(4) 0.133(3) Uani 1 1 d . . . . .
H47A H -0.011185 0.941441 0.118432 0.200 Uiso 1 1 calc R U . . .
H47B H -0.064955 0.973587 0.135089 0.200 Uiso 1 1 calc R U . . .
H47C H -0.073852 0.937350 0.078826 0.200 Uiso 1 1 calc R U . . .
C48 C -0.04084(16) 0.6631(2) 0.23580(16) 0.0548(9) Uani 1 1 d . . . . .
C49 C -0.04548(18) 0.6295(2) 0.28080(16) 0.0609(10) Uani 1 1 d . . . . .
H49 H -0.049371 0.653360 0.311247 0.073 Uiso 1 1 calc R U . . .
C50 C -0.0442(2) 0.5595(3) 0.27963(19) 0.0680(11) Uani 1 1 d . . . . .
H50 H -0.047380 0.534486 0.309776 0.082 Uiso 1 1 calc R U . . .
C51 C -0.0384(2) 0.5257(2) 0.2349(2) 0.0716(12) Uani 1 1 d . . . . .
H51 H -0.036560 0.477662 0.234792 0.086 Uiso 1 1 calc R U . . .
C52 C -0.0353(2) 0.5616(3) 0.19039(19) 0.0712(12) Uani 1 1 d . . . . .
H52 H -0.032068 0.537934 0.159619 0.085 Uiso 1 1 calc R U . . .
C53 C -0.03671(19) 0.6328(2) 0.19006(17) 0.0623(10) Uani 1 1 d . . . . .
H53 H -0.034925 0.658265 0.159702 0.075 Uiso 1 1 calc R U . . .
C54 C 0.13094(16) 0.66269(19) 0.29202(14) 0.0501(8) Uani 1 1 d . . . . .
C55 C 0.1313(2) 0.5937(2) 0.29271(18) 0.0638(10) Uani 1 1 d . . . . .
H55 H 0.096860 0.568325 0.287625 0.077 Uiso 1 1 calc R U . . .
C56 C 0.1841(3) 0.5624(2) 0.3011(2) 0.0771(13) Uani 1 1 d . . . . .
H56 H 0.186383 0.514480 0.301904 0.093 Uiso 1 1 calc R U . . .
C57 C 0.2331(2) 0.6000(3) 0.3083(2) 0.0805(14) Uani 1 1 d . . . . .
H57 H 0.269207 0.577894 0.314982 0.097 Uiso 1 1 calc R U . . .
C58 C 0.2305(2) 0.6680(3) 0.3061(2) 0.0795(14) Uani 1 1 d . . . . .
H58 H 0.264899 0.693294 0.310098 0.095 Uiso 1 1 calc R U . . .
C59 C 0.17891(19) 0.7016(2) 0.2981(2) 0.0671(11) Uani 1 1 d . . . . .
H59 H 0.176834 0.749586 0.296869 0.081 Uiso 1 1 calc R U . . .
C60 C 0.37657(15) 0.54940(17) 0.25694(14) 0.0468(7) Uani 1 1 d . . . . .
C61 C 0.40965(16) 0.56773(19) 0.30762(14) 0.0508(8) Uani 1 1 d . . . . .
C62 C 0.3957(2) 0.5327(2) 0.34940(16) 0.0608(10) Uani 1 1 d . . . . .
H62 H 0.415441 0.543760 0.384722 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3542(2) 0.4828(2) 0.34096(17) 0.0618(10) Uani 1 1 d . . . . .
C64 C 0.32533(19) 0.4652(2) 0.28946(18) 0.0594(9) Uani 1 1 d . . . . .
H64 H 0.297925 0.429611 0.283840 0.071 Uiso 1 1 calc R U . . .
C65 C 0.33601(16) 0.49912(19) 0.24549(16) 0.0516(8) Uani 1 1 d . . . . .
C66 C 0.30509(17) 0.4862(2) 0.18722(16) 0.0548(9) Uani 1 1 d . . . . .
C67 C 0.34704(16) 0.50020(19) 0.15322(15) 0.0512(8) Uani 1 1 d . . . . .
C68 C 0.34664(17) 0.4673(2) 0.10584(17) 0.0566(9) Uani 1 1 d . . . . .
H68 H 0.318613 0.433442 0.092815 0.068 Uiso 1 1 calc R U . . .
C69 C 0.38629(18) 0.4830(2) 0.07738(16) 0.0573(9) Uani 1 1 d . . . . .
C70 C 0.42857(16) 0.5317(2) 0.09667(15) 0.0546(8) Uani 1 1 d . . . . .
H70 H 0.456151 0.541397 0.077417 0.066 Uiso 1 1 calc R U . . .
C71 C 0.43094(15) 0.56661(18) 0.14402(14) 0.0467(7) Uani 1 1 d . . . . .
C72 C 0.38800(15) 0.54986(17) 0.16902(13) 0.0445(7) Uani 1 1 d . . . . .
C73 C 0.38613(19) 0.4452(3) 0.02588(18) 0.0762(12) Uani 1 1 d D U . . .
C74 C 0.3272(3) 0.4522(6) -0.0137(3) 0.092(2) Uani 0.519(6) 1 d D U P F 1
H74A H 0.324573 0.496395 -0.031082 0.138 Uiso 0.519(6) 1 calc R U P F 1
H74B H 0.297023 0.448365 0.005156 0.138 Uiso 0.519(6) 1 calc R U P F 1
H74C H 0.322481 0.416321 -0.040290 0.138 Uiso 0.519(6) 1 calc R U P F 1
C75 C 0.3931(5) 0.3676(4) 0.0401(4) 0.099(3) Uani 0.519(6) 1 d D U P F 1
H75A H 0.388078 0.341143 0.007540 0.149 Uiso 0.519(6) 1 calc R U P F 1
H75B H 0.364074 0.354155 0.058403 0.149 Uiso 0.519(6) 1 calc R U P F 1
H75C H 0.431462 0.359416 0.063157 0.149 Uiso 0.519(6) 1 calc R U P F 1
C76 C 0.4336(3) 0.4642(5) 0.0009(4) 0.087(2) Uani 0.519(6) 1 d D U P F 1
H76A H 0.435505 0.431146 -0.026558 0.131 Uiso 0.519(6) 1 calc R U P F 1
H76B H 0.470246 0.464634 0.027962 0.131 Uiso 0.519(6) 1 calc R U P F 1
H76C H 0.426140 0.509244 -0.015033 0.131 Uiso 0.519(6) 1 calc R U P F 1
C77 C 0.25444(17) 0.5370(3) 0.17135(17) 0.0626(10) Uani 1 1 d . . . . .
H77A H 0.269266 0.583292 0.176585 0.094 Uiso 1 1 calc R U . . .
H77B H 0.227687 0.529321 0.193398 0.094 Uiso 1 1 calc R U . . .
H77C H 0.234400 0.530348 0.134051 0.094 Uiso 1 1 calc R U . . .
C78 C 0.2820(2) 0.4138(3) 0.1790(2) 0.0739(13) Uani 1 1 d . . . . .
H78A H 0.262772 0.406816 0.141590 0.111 Uiso 1 1 calc R U . . .
H78B H 0.254546 0.406442 0.200439 0.111 Uiso 1 1 calc R U . . .
H78C H 0.313878 0.381766 0.189865 0.111 Uiso 1 1 calc R U . . .
C79 C 0.3426(2) 0.4438(2) 0.38872(19) 0.0809(13) Uani 1 1 d D U . . .
C80 C 0.3608(5) 0.4840(5) 0.4407(3) 0.094(2) Uani 0.671(13) 1 d D U P G 1
H80A H 0.345037 0.462390 0.467690 0.141 Uiso 0.671(13) 1 calc R U P G 1
H80B H 0.346176 0.530399 0.434781 0.141 Uiso 0.671(13) 1 calc R U P G 1
H80C H 0.402772 0.484989 0.452872 0.141 Uiso 0.671(13) 1 calc R U P G 1
C81 C 0.2784(3) 0.4259(5) 0.3788(4) 0.089(2) Uani 0.671(13) 1 d D U P G 1
H81A H 0.267201 0.395635 0.348245 0.133 Uiso 0.671(13) 1 calc R U P G 1
H81B H 0.255505 0.467419 0.371779 0.133 Uiso 0.671(13) 1 calc R U P G 1
H81C H 0.271846 0.403404 0.410141 0.133 Uiso 0.671(13) 1 calc R U P G 1
C82 C 0.3770(4) 0.3775(4) 0.3953(4) 0.084(2) Uani 0.671(13) 1 d D U P G 1
H82A H 0.366810 0.349657 0.422593 0.127 Uiso 0.671(13) 1 calc R U P G 1
H82B H 0.418122 0.387771 0.405955 0.127 Uiso 0.671(13) 1 calc R U P G 1
H82C H 0.367974 0.352878 0.361699 0.127 Uiso 0.671(13) 1 calc R U P G 1
C83 C 0.48381(18) 0.6377(2) 0.36125(15) 0.0560(9) Uani 1 1 d . . . . .
C84 C 0.5391(2) 0.6104(3) 0.38420(18) 0.0789(14) Uani 1 1 d . . . . .
C85 C 0.5723(2) 0.6385(4) 0.4306(2) 0.0922(19) Uani 1 1 d . . . . .
H85 H 0.609426 0.620720 0.445826 0.111 Uiso 1 1 calc R U . . .
C86 C 0.5524(2) 0.6916(3) 0.45488(18) 0.0787(14) Uani 1 1 d . . . . .
H86 H 0.575688 0.709837 0.486816 0.094 Uiso 1 1 calc R U . . .
C87 C 0.4989(2) 0.7185(3) 0.43308(18) 0.0732(12) Uani 1 1 d . . . . .
H87 H 0.485722 0.755507 0.449915 0.088 Uiso 1 1 calc R U . . .
C88 C 0.46407(19) 0.6921(3) 0.38699(16) 0.0637(10) Uani 1 1 d . . . . .
C89 C 0.4026(2) 0.7182(4) 0.3662(2) 0.094(2) Uani 1 1 d . . . . .
H89 H 0.385788 0.696528 0.331029 0.113 Uiso 1 1 calc R U . . .
C90 C 0.4018(3) 0.7936(4) 0.3583(3) 0.107(2) Uani 1 1 d . . . . .
H90A H 0.361987 0.809461 0.347326 0.161 Uiso 1 1 calc R U . . .
H90B H 0.421415 0.804855 0.330828 0.161 Uiso 1 1 calc R U . . .
H90C H 0.421501 0.815683 0.391524 0.161 Uiso 1 1 calc R U . . .
C91 C 0.3651(2) 0.6985(4) 0.4036(3) 0.109(2) Uani 1 1 d . . . . .
H91A H 0.382880 0.715561 0.439212 0.163 Uiso 1 1 calc R U . . .
H91B H 0.361895 0.649190 0.404646 0.163 Uiso 1 1 calc R U . . .
H91C H 0.326860 0.718388 0.390673 0.163 Uiso 1 1 calc R U . . .
C92 C 0.5626(3) 0.5512(4) 0.3587(2) 0.105(2) Uani 1 1 d . . . . .
H92 H 0.541873 0.548634 0.320346 0.126 Uiso 1 1 calc R U . . .
C93 C 0.5539(4) 0.4870(4) 0.3851(5) 0.152(4) Uani 1 1 d . . . . .
H93A H 0.561689 0.448639 0.364250 0.228 Uiso 1 1 calc R U . . .
H93B H 0.514187 0.484608 0.387923 0.228 Uiso 1 1 calc R U . . .
H93C H 0.580119 0.485490 0.420565 0.228 Uiso 1 1 calc R U . . .
C94 C 0.6271(4) 0.5581(5) 0.3639(4) 0.147(4) Uani 1 1 d . . . . .
H94A H 0.647928 0.555873 0.401349 0.221 Uiso 1 1 calc R U . . .
H94B H 0.634830 0.601671 0.349154 0.221 Uiso 1 1 calc R U . . .
H94C H 0.639954 0.521327 0.344561 0.221 Uiso 1 1 calc R U . . .
C95 C 0.51195(15) 0.63688(18) 0.14193(14) 0.0468(7) Uani 1 1 d . . . . .
C96 C 0.49703(17) 0.6889(2) 0.10399(15) 0.0541(8) Uani 1 1 d . . . . .
C97 C 0.53934(19) 0.7164(2) 0.08230(16) 0.0592(9) Uani 1 1 d . . . . .
H97 H 0.529310 0.751401 0.056740 0.071 Uiso 1 1 calc R U . . .
C98 C 0.59486(19) 0.6940(2) 0.09696(17) 0.0655(11) Uani 1 1 d . . . . .
H98 H 0.623240 0.714247 0.082513 0.079 Uiso 1 1 calc R U . . .
C99 C 0.60920(18) 0.6420(3) 0.13282(18) 0.0665(11) Uani 1 1 d . . . . .
H99 H 0.647573 0.625753 0.142299 0.080 Uiso 1 1 calc R U . . .
C100 C 0.56851(17) 0.6123(2) 0.15569(17) 0.0586(9) Uani 1 1 d . . . . .
C101 C 0.5858(2) 0.5547(3) 0.1939(2) 0.0757(13) Uani 1 1 d . . . . .
H101 H 0.558070 0.553242 0.216496 0.091 Uiso 1 1 calc R U . . .
C102 C 0.5816(4) 0.4875(3) 0.1648(3) 0.139(4) Uani 1 1 d . . . . .
H10A H 0.614129 0.482990 0.148894 0.209 Uiso 1 1 calc R U . . .
H10B H 0.545657 0.485900 0.136952 0.209 Uiso 1 1 calc R U . . .
H10C H 0.582403 0.450395 0.189807 0.209 Uiso 1 1 calc R U . . .
C103 C 0.6457(3) 0.5624(4) 0.2306(3) 0.112(2) Uani 1 1 d . . . . .
H10D H 0.654095 0.523558 0.254572 0.167 Uiso 1 1 calc R U . . .
H10E H 0.647497 0.604084 0.251219 0.167 Uiso 1 1 calc R U . . .
H10F H 0.673930 0.564546 0.209497 0.167 Uiso 1 1 calc R U . . .
C104 C 0.43623(19) 0.7154(3) 0.08566(17) 0.0651(10) Uani 1 1 d . . . . .
H104 H 0.414023 0.695772 0.109622 0.078 Uiso 1 1 calc R U . . .
C105 C 0.4079(2) 0.6897(4) 0.0289(2) 0.0858(16) Uani 1 1 d . . . . .
H10G H 0.368058 0.705580 0.017935 0.129 Uiso 1 1 calc R U . . .
H10H H 0.408498 0.640177 0.028415 0.129 Uiso 1 1 calc R U . . .
H10I H 0.429143 0.707241 0.004360 0.129 Uiso 1 1 calc R U . . .
C106 C 0.4328(3) 0.7918(3) 0.0895(3) 0.0926(17) Uani 1 1 d . . . . .
H10J H 0.449804 0.805940 0.126130 0.139 Uiso 1 1 calc R U . . .
H10K H 0.392571 0.806031 0.078818 0.139 Uiso 1 1 calc R U . . .
H10L H 0.453913 0.812722 0.066197 0.139 Uiso 1 1 calc R U . . .
C107 C 0.54474(17) 0.7675(2) 0.26568(18) 0.0615(10) Uani 1 1 d . . . . .
C108 C 0.5484(2) 0.7992(3) 0.2201(2) 0.0701(12) Uani 1 1 d . . . . .
H108 H 0.552058 0.773865 0.190251 0.084 Uiso 1 1 calc R U . . .
C109 C 0.5465(2) 0.8691(3) 0.2185(2) 0.0803(14) Uani 1 1 d . . . . .
H109 H 0.548138 0.892430 0.187174 0.096 Uiso 1 1 calc R U . . .
C110 C 0.5422(2) 0.9047(3) 0.2628(3) 0.0876(16) Uani 1 1 d . . . . .
H110 H 0.540594 0.952711 0.261785 0.105 Uiso 1 1 calc R U . . .
C111 C 0.5402(3) 0.8710(3) 0.3086(2) 0.0875(16) Uani 1 1 d . . . . .
H111 H 0.537867 0.895980 0.339040 0.105 Uiso 1 1 calc R U . . .
C112 C 0.5416(2) 0.8009(3) 0.3106(2) 0.0729(12) Uani 1 1 d . . . . .
H112 H 0.540439 0.777091 0.341880 0.087 Uiso 1 1 calc R U . . .
C113 C 0.37094(16) 0.7696(2) 0.21712(15) 0.0529(8) Uani 1 1 d . . . . .
C114 C 0.32412(18) 0.7324(2) 0.22048(18) 0.0605(9) Uani 1 1 d . . . . .
H114 H 0.326902 0.685203 0.227582 0.073 Uiso 1 1 calc R U . . .
C115 C 0.27262(19) 0.7665(3) 0.21307(19) 0.0681(11) Uani 1 1 d . . . . .
H115 H 0.238974 0.742462 0.214674 0.082 Uiso 1 1 calc R U . . .
C116 C 0.2697(2) 0.8341(3) 0.2035(2) 0.0774(13) Uani 1 1 d . . . . .
H116 H 0.233970 0.856813 0.198207 0.093 Uiso 1 1 calc R U . . .
C117 C 0.3173(3) 0.8694(3) 0.2015(2) 0.0847(15) Uani 1 1 d . . . . .
H117 H 0.314486 0.916747 0.195296 0.102 Uiso 1 1 calc R U . . .
C118 C 0.3707(2) 0.8375(2) 0.2084(2) 0.0695(11) Uani 1 1 d . . . . .
H118 H 0.404441 0.861613 0.207103 0.083 Uiso 1 1 calc R U . . .
C119 C 0.7142(2) 0.7291(2) 0.2818(2) 0.0838(18) Uiso 0.75 1 d D U P A 1
C120 C 0.7635(3) 0.6922(3) 0.3023(2) 0.0871(18) Uiso 0.75 1 d D U P A 1
H120 H 0.771308 0.674265 0.337153 0.105 Uiso 0.75 1 calc R U P A 1
C121 C 0.8016(3) 0.6816(3) 0.2711(3) 0.0903(19) Uiso 0.75 1 d D U P A 1
H121 H 0.835656 0.656294 0.284723 0.108 Uiso 0.75 1 calc R U P A 1
C122 C 0.7901(3) 0.7077(3) 0.2204(3) 0.090(2) Uiso 0.75 1 d D U P A 1
H122 H 0.816351 0.700277 0.199340 0.108 Uiso 0.75 1 calc R U P A 1
C123 C 0.7405(3) 0.7447(3) 0.2004(2) 0.0925(19) Uiso 0.75 1 d D U P A 1
H123 H 0.732578 0.762509 0.165486 0.111 Uiso 0.75 1 calc R U P A 1
C124 C 0.7023(3) 0.7556(3) 0.2313(3) 0.0892(19) Uiso 0.75 1 d D U P A 1
H124 H 0.668277 0.781065 0.217776 0.107 Uiso 0.75 1 calc R U P A 1
C125 C 0.7534(3) 0.7590(4) 0.5380(3) 0.093(3) Uiso 0.529(11) 1 d D U P B 1
C126 C 0.7961(3) 0.7980(4) 0.5262(3) 0.092(3) Uiso 0.529(11) 1 d D U P B 1
H126 H 0.823169 0.820485 0.553747 0.110 Uiso 0.529(11) 1 calc R U P B 1
C127 C 0.7996(3) 0.8045(4) 0.4745(3) 0.086(3) Uiso 0.529(11) 1 d D U P B 1
H127 H 0.829045 0.831332 0.466542 0.104 Uiso 0.529(11) 1 calc R U P B 1
C128 C 0.7601(4) 0.7718(4) 0.4343(3) 0.079(3) Uiso 0.529(11) 1 d D U P B 1
H128 H 0.762419 0.776256 0.398686 0.095 Uiso 0.529(11) 1 calc R U P B 1
C129 C 0.7171(4) 0.7325(5) 0.4459(3) 0.088(3) Uiso 0.529(11) 1 d D U P B 1
H129 H 0.690012 0.710050 0.418346 0.106 Uiso 0.529(11) 1 calc R U P B 1
C130 C 0.7138(3) 0.7260(4) 0.4982(3) 0.094(3) Uiso 0.529(11) 1 d D U P B 1
H130 H 0.684550 0.699183 0.506393 0.112 Uiso 0.529(11) 1 calc R U P B 1
C131 C 0.2511(3) 0.7063(5) 0.0263(4) 0.125(3) Uiso 0.554(11) 1 d D U P C 1
C132 C 0.2318(4) 0.6915(5) -0.0267(4) 0.110(3) Uiso 0.554(11) 1 d D U P C 1
H132 H 0.223553 0.645935 -0.037449 0.132 Uiso 0.554(11) 1 calc R U P C 1
C133 C 0.2242(4) 0.7423(5) -0.0648(3) 0.104(3) Uiso 0.554(11) 1 d D U P C 1
H133 H 0.210875 0.731880 -0.101393 0.125 Uiso 0.554(11) 1 calc R U P C 1
C134 C 0.2367(4) 0.8090(5) -0.0481(4) 0.115(3) Uiso 0.554(11) 1 d D U P C 1
H134 H 0.231836 0.844446 -0.073355 0.137 Uiso 0.554(11) 1 calc R U P C 1
C135 C 0.2558(5) 0.8234(5) 0.0048(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1
H135 H 0.264083 0.868900 0.015722 0.140 Uiso 0.554(11) 1 calc R U P C 1
C136 C 0.2634(4) 0.7722(5) 0.0432(4) 0.116(3) Uiso 0.554(11) 1 d D U P C 1
H136 H 0.276702 0.782488 0.079737 0.139 Uiso 0.554(11) 1 calc R U P C 1
F205 F 0.8283(8) 0.6979(10) 0.1870(8) 0.138(6) Uiso 0.25 1 d D U P H 2
F206 F 0.8134(7) 0.8244(9) 0.5738(6) 0.234(8) Uiso 0.471(11) 1 d D U P B 2
F207 F 0.2775(6) 0.8658(7) 0.0411(6) 0.196(6) Uiso 0.446(11) 1 d D U P C 2
C219 C 0.7918(8) 0.7085(7) 0.2158(8) 0.159(8) Uiso 0.25 1 d D U P H 2
C220 C 0.7350(8) 0.7224(9) 0.1910(9) 0.162(8) Uiso 0.25 1 d D U P H 2
H220 H 0.722567 0.724216 0.153472 0.195 Uiso 0.25 1 calc R U P H 2
C221 C 0.6963(9) 0.7337(11) 0.2215(13) 0.161(9) Uiso 0.25 1 d D U P H 2
H221 H 0.657215 0.743284 0.204913 0.193 Uiso 0.25 1 calc R U P H 2
C222 C 0.7150(13) 0.7310(12) 0.2762(13) 0.157(9) Uiso 0.25 1 d D U P H 2
H222 H 0.688486 0.738710 0.296934 0.189 Uiso 0.25 1 calc R U P H 2
C223 C 0.7719(14) 0.7170(16) 0.3010(9) 0.157(9) Uiso 0.25 1 d D U P H 2
H223 H 0.784377 0.715173 0.338498 0.188 Uiso 0.25 1 calc R U P H 2
C224 C 0.8107(10) 0.7057(13) 0.2704(8) 0.159(8) Uiso 0.25 1 d D U P H 2
H224 H 0.849762 0.696119 0.286871 0.191 Uiso 0.25 1 calc R U P H 2
C225 C 0.7848(5) 0.7886(8) 0.5316(6) 0.198(7) Uiso 0.471(11) 1 d D U P B 2
C226 C 0.7882(7) 0.8119(9) 0.4822(6) 0.196(7) Uiso 0.471(11) 1 d D U P B 2
H226 H 0.810046 0.851264 0.479824 0.235 Uiso 0.471(11) 1 calc R U P B 2
C227 C 0.7601(8) 0.7782(12) 0.4366(6) 0.194(7) Uiso 0.471(11) 1 d D U P B 2
H227 H 0.762715 0.794414 0.403103 0.232 Uiso 0.471(11) 1 calc R U P B 2
C228 C 0.7280(7) 0.7204(11) 0.4396(8) 0.197(7) Uiso 0.471(11) 1 d D U P B 2
H228 H 0.708633 0.697172 0.408328 0.236 Uiso 0.471(11) 1 calc R U P B 2
C229 C 0.7245(8) 0.6971(9) 0.4889(9) 0.199(7) Uiso 0.471(11) 1 d D U P B 2
H229 H 0.702754 0.657683 0.491355 0.239 Uiso 0.471(11) 1 calc R U P B 2
C230 C 0.7527(7) 0.7310(10) 0.5346(7) 0.197(7) Uiso 0.471(11) 1 d D U P B 2
H230 H 0.750112 0.714844 0.568085 0.236 Uiso 0.471(11) 1 calc R U P B 2
C231 C 0.2680(4) 0.8017(7) 0.0252(5) 0.148(4) Uiso 0.446(11) 1 d D U P C 2
C232 C 0.2805(5) 0.7500(7) 0.0621(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2
H232 H 0.295682 0.760100 0.098559 0.170 Uiso 0.446(11) 1 calc R U P C 2
C233 C 0.2706(6) 0.6831(7) 0.0457(6) 0.151(4) Uiso 0.446(11) 1 d D U P C 2
H233 H 0.279143 0.647625 0.070953 0.181 Uiso 0.446(11) 1 calc R U P C 2
C234 C 0.2482(6) 0.6680(7) -0.0081(7) 0.144(4) Uiso 0.446(11) 1 d D U P C 2
H234 H 0.241410 0.622405 -0.019548 0.173 Uiso 0.446(11) 1 calc R U P C 2
C235 C 0.2360(7) 0.7209(9) -0.0443(5) 0.142(4) Uiso 0.446(11) 1 d D U P C 2
H235 H 0.220721 0.711335 -0.080785 0.171 Uiso 0.446(11) 1 calc R U P C 2
C236 C 0.2458(6) 0.7872(8) -0.0279(5) 0.145(4) Uiso 0.446(11) 1 d D U P C 2
H236 H 0.237271 0.822802 -0.053045 0.174 Uiso 0.446(11) 1 calc R U P C 2
C15A C 0.0990(3) 1.0209(5) 0.0809(4) 0.084(2) Uani 0.515(9) 1 d D U P D 2
H15D H 0.081222 1.044421 0.105626 0.125 Uiso 0.515(9) 1 calc R U P D 2
H15E H 0.072884 0.985819 0.062093 0.125 Uiso 0.515(9) 1 calc R U P D 2
H15F H 0.106931 1.053330 0.055306 0.125 Uiso 0.515(9) 1 calc R U P D 2
C16A C 0.2021(4) 1.0423(5) 0.1259(4) 0.082(2) Uani 0.515(9) 1 d D U P D 2
H16D H 0.203881 1.067114 0.093950 0.123 Uiso 0.515(9) 1 calc R U P D 2
H16E H 0.239209 1.020861 0.141413 0.123 Uiso 0.515(9) 1 calc R U P D 2
H16F H 0.192927 1.073764 0.151604 0.123 Uiso 0.515(9) 1 calc R U P D 2
C17A C 0.1732(5) 0.9350(4) 0.0760(3) 0.072(2) Uani 0.515(9) 1 d D U P D 2
H17D H 0.186165 0.957868 0.047828 0.108 Uiso 0.515(9) 1 calc R U P D 2
H17E H 0.140203 0.906114 0.060177 0.108 Uiso 0.515(9) 1 calc R U P D 2
H17F H 0.204392 0.907242 0.097039 0.108 Uiso 0.515(9) 1 calc R U P D 2
C21A C 0.1109(6) 0.9402(5) 0.5224(4) 0.050(2) Uani 0.380(14) 1 d D U P E 2
H21D H 0.119247 0.964151 0.556313 0.076 Uiso 0.380(14) 1 calc R U P E 2
H21E H 0.139372 0.904409 0.523844 0.076 Uiso 0.380(14) 1 calc R U P E 2
H21F H 0.072484 0.920090 0.515311 0.076 Uiso 0.380(14) 1 calc R U P E 2
C22A C 0.0602(5) 1.0359(7) 0.4670(5) 0.065(3) Uani 0.380(14) 1 d D U P E 2
H22D H 0.025639 1.008407 0.463535 0.097 Uiso 0.380(14) 1 calc R U P E 2
H22E H 0.057528 1.060869 0.434091 0.097 Uiso 0.380(14) 1 calc R U P E 2
H22F H 0.063680 1.068003 0.496280 0.097 Uiso 0.380(14) 1 calc R U P E 2
C23A C 0.1669(5) 1.0352(7) 0.4984(5) 0.071(3) Uani 0.380(14) 1 d D U P E 2
H23D H 0.163927 1.074982 0.475455 0.106 Uiso 0.380(14) 1 calc R U P E 2
H23E H 0.201468 1.009545 0.497638 0.106 Uiso 0.380(14) 1 calc R U P E 2
H23F H 0.169215 1.049812 0.534699 0.106 Uiso 0.380(14) 1 calc R U P E 2
C74A C 0.3371(4) 0.3959(5) 0.0080(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2
H74D H 0.341534 0.371391 -0.023284 0.138 Uiso 0.481(6) 1 calc R U P F 2
H74E H 0.300664 0.420699 -0.000815 0.138 Uiso 0.481(6) 1 calc R U P F 2
H74F H 0.337233 0.363689 0.036531 0.138 Uiso 0.481(6) 1 calc R U P F 2
C75A C 0.4439(3) 0.4106(6) 0.0305(4) 0.092(3) Uani 0.481(6) 1 d D U P F 2
H75D H 0.447898 0.372402 0.055137 0.139 Uiso 0.481(6) 1 calc R U P F 2
H75E H 0.474938 0.443024 0.043800 0.139 Uiso 0.481(6) 1 calc R U P F 2
H75F H 0.445783 0.394080 -0.004320 0.139 Uiso 0.481(6) 1 calc R U P F 2
C76A C 0.3803(5) 0.5010(5) -0.0178(4) 0.102(3) Uani 0.481(6) 1 d D U P F 2
H76D H 0.378787 0.479486 -0.051950 0.153 Uiso 0.481(6) 1 calc R U P F 2
H76E H 0.413397 0.531445 -0.008425 0.153 Uiso 0.481(6) 1 calc R U P F 2
H76F H 0.344983 0.526865 -0.020465 0.153 Uiso 0.481(6) 1 calc R U P F 2
C80A C 0.3987(6) 0.4067(11) 0.4146(7) 0.091(3) Uani 0.329(13) 1 d D U P G 2
H80D H 0.391743 0.373933 0.440442 0.136 Uiso 0.329(13) 1 calc R U P G 2
H80E H 0.427612 0.439497 0.432575 0.136 Uiso 0.329(13) 1 calc R U P G 2
H80F H 0.412518 0.382905 0.387371 0.136 Uiso 0.329(13) 1 calc R U P G 2
C81A C 0.3301(9) 0.4954(6) 0.4285(6) 0.082(3) Uani 0.329(13) 1 d D U P G 2
H81D H 0.305529 0.531474 0.409244 0.122 Uiso 0.329(13) 1 calc R U P G 2
H81E H 0.366306 0.514885 0.449149 0.122 Uiso 0.329(13) 1 calc R U P G 2
H81F H 0.310600 0.472710 0.452294 0.122 Uiso 0.329(13) 1 calc R U P G 2
C82A C 0.2909(7) 0.3971(10) 0.3700(8) 0.093(4) Uani 0.329(13) 1 d D U P G 2
H82D H 0.300980 0.359913 0.349301 0.140 Uiso 0.329(13) 1 calc R U P G 2
H82E H 0.258783 0.422752 0.347946 0.140 Uiso 0.329(13) 1 calc R U P G 2
H82F H 0.279742 0.378758 0.400753 0.140 Uiso 0.329(13) 1 calc R U P G 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'
Mg Mg 0.0486 0.0363 '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 Mg1 N2 146.59(13) . . ?
N1 Mg1 O1 78.99(11) . . ?
N2 Mg1 O1 78.66(11) . . ?
N1 Mg1 F2 100.98(12) . . ?
N2 Mg1 F2 107.41(12) . . ?
O1 Mg1 F2 100.92(10) . . ?
N1 Mg1 F1 100.80(11) . . ?
N2 Mg1 F1 98.72(12) . . ?
O1 Mg1 F1 173.62(11) . . ?
F2 Mg1 F1 85.40(10) . . ?
C48 F1 Mg1 124.5(2) . . ?
C1 O1 C13 116.2(2) . . ?
C1 O1 Mg1 114.51(19) . . ?
C13 O1 Mg1 114.8(2) . . ?
C2 N1 C24 118.4(3) . . ?
C2 N1 Mg1 115.1(2) . . ?
C24 N1 Mg1 126.5(2) . . ?
C6 C1 O1 120.2(3) . . ?
C6 C1 C2 126.2(3) . . ?
O1 C1 C2 113.5(3) . . ?
N4 Mg2 N3 145.63(14) . . ?
N4 Mg2 O2 79.76(11) . . ?
N3 Mg2 O2 78.83(12) . . ?
N4 Mg2 F4 103.53(13) . . ?
N3 Mg2 F4 105.50(13) . . ?
O2 Mg2 F4 96.99(10) . . ?
N4 Mg2 F3 99.23(12) . . ?
N3 Mg2 F3 100.06(13) . . ?
O2 Mg2 F3 175.59(11) . . ?
F4 Mg2 F3 87.42(11) . . ?
C54 F2 Mg1 141.3(2) . . ?
C60 O2 C72 116.5(3) . . ?
C60 O2 Mg2 114.6(2) . . ?
C72 O2 Mg2 113.7(2) . . ?
C12 N2 C36 117.5(3) . . ?
C12 N2 Mg1 115.6(2) . . ?
C36 N2 Mg1 126.9(2) . . ?
N1 C2 C1 117.1(3) . . ?
N1 C2 C3 127.4(3) . . ?
C1 C2 C3 115.5(3) . . ?
C107 F3 Mg2 123.7(2) . . ?
C61 N3 C83 118.6(3) . . ?
C61 N3 Mg2 115.4(2) . . ?
C83 N3 Mg2 126.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C113 F4 Mg2 143.5(2) . . ?
C71 N4 C95 118.3(3) . . ?
C71 N4 Mg2 114.7(2) . . ?
C95 N4 Mg2 127.0(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C20 120.9(3) . . ?
C3 C4 C20 119.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
C1 C6 C5 115.7(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 124.7(3) . . ?
C19 C7 C6 110.6(3) . . ?
C19 C7 C18 110.0(4) . . ?
C6 C7 C18 108.5(3) . . ?
C19 C7 C8 110.8(3) . . ?
C6 C7 C8 108.9(3) . . ?
C18 C7 C8 108.0(3) . . ?
C13 C8 C9 116.8(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 124.6(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C14 118.9(3) . . ?
C9 C10 C14 121.6(3) . . ?
C10 C11 C12 121.9(3) . . ?
N2 C12 C11 128.0(3) . . ?
N2 C12 C13 117.2(3) . . ?
C11 C12 C13 114.8(3) . . ?
C8 C13 O1 121.0(3) . . ?
C8 C13 C12 126.0(3) . . ?
O1 C13 C12 112.9(3) . . ?
C17 C14 C15 109.2(5) . . ?
C16A C14 C17A 109.1(5) . . ?
C16A C14 C15A 109.1(5) . . ?
C17A C14 C15A 108.4(5) . . ?
C17 C14 C10 113.0(5) . . ?
C16A C14 C10 113.0(5) . . ?
C15 C14 C10 107.4(4) . . ?
C17A C14 C10 108.4(4) . . ?
C15A C14 C10 108.6(5) . . ?
C17 C14 C16 108.4(5) . . ?
C15 C14 C16 108.1(5) . . ?
C10 C14 C16 110.7(5) . . ?
C21A C20 C22A 109.8(5) . . ?
C22 C20 C23 110.2(4) . . ?
C22 C20 C4 108.7(4) . . ?
C21A C20 C4 111.4(5) . . ?
C22A C20 C4 107.8(5) . . ?
C23 C20 C4 110.0(4) . . ?
C22 C20 C21 108.4(5) . . ?
C23 C20 C21 108.1(4) . . ?
C4 C20 C21 111.5(5) . . ?
C21A C20 C23A 107.8(5) . . ?
C22A C20 C23A 107.6(5) . . ?
C4 C20 C23A 112.4(5) . . ?
C29 C24 C25 119.4(3) . . ?
C29 C24 N1 120.0(3) . . ?
C25 C24 N1 120.4(3) . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 C33 119.0(4) . . ?
C24 C25 C33 122.0(3) . . ?
C27 C26 C25 121.5(4) . . ?
C26 C27 C28 119.6(4) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C24 119.5(4) . . ?
C28 C29 C30 119.6(4) . . ?
C24 C29 C30 120.9(4) . . ?
C29 C30 C31 111.7(4) . . ?
C29 C30 C32 110.6(4) . . ?
C31 C30 C32 110.0(4) . . ?
C25 C33 C34 114.1(4) . . ?
C25 C33 C35 109.6(3) . . ?
C34 C33 C35 109.6(4) . . ?
C37 C36 C41 119.8(3) . . ?
C37 C36 N2 120.2(3) . . ?
C41 C36 N2 119.8(3) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 C45 119.5(4) . . ?
C36 C37 C45 121.7(4) . . ?
C39 C38 C37 121.2(4) . . ?
C40 C39 C38 119.4(4) . . ?
C39 C40 C41 121.9(4) . . ?
C40 C41 C36 118.8(3) . . ?
C40 C41 C42 119.0(3) . . ?
C36 C41 C42 122.2(3) . . ?
C44 C42 C41 112.0(4) . . ?
C44 C42 C43 109.5(3) . . ?
C41 C42 C43 111.2(3) . . ?
C47 C45 C37 110.3(5) . . ?
C47 C45 C46 109.8(5) . . ?
C37 C45 C46 113.4(5) . . ?
C53 C48 C49 125.2(4) . . ?
C53 C48 F1 117.5(4) . . ?
C49 C48 F1 117.2(4) . . ?
C48 C49 C50 117.0(4) . . ?
C49 C50 C51 120.6(4) . . ?
C52 C51 C50 120.1(5) . . ?
C51 C52 C53 120.8(4) . . ?
C48 C53 C52 116.2(4) . . ?
C59 C54 C55 124.1(4) . . ?
C59 C54 F2 119.1(4) . . ?
C55 C54 F2 116.8(4) . . ?
C54 C55 C56 116.9(5) . . ?
C57 C56 C55 120.5(5) . . ?
C58 C57 C56 120.6(5) . . ?
C57 C58 C59 121.1(5) . . ?
C54 C59 C58 116.8(4) . . ?
C65 C60 O2 120.5(3) . . ?
C65 C60 C61 126.3(3) . . ?
O2 C60 C61 113.1(3) . . ?
N3 C61 C62 128.3(4) . . ?
N3 C61 C60 117.2(3) . . ?
C62 C61 C60 114.5(4) . . ?
C63 C62 C61 122.4(4) . . ?
C62 C63 C64 119.7(4) . . ?
C62 C63 C79 119.9(4) . . ?
C64 C63 C79 120.3(4) . . ?
C63 C64 C65 121.2(4) . . ?
C60 C65 C64 115.8(4) . . ?
C60 C65 C66 118.3(3) . . ?
C64 C65 C66 125.8(4) . . ?
C78 C66 C67 111.0(3) . . ?
C78 C66 C65 111.2(4) . . ?
C67 C66 C65 108.7(3) . . ?
C78 C66 C77 109.5(4) . . ?
C67 C66 C77 108.5(3) . . ?
C65 C66 C77 107.8(3) . . ?
C72 C67 C68 116.1(3) . . ?
C72 C67 C66 118.9(3) . . ?
C68 C67 C66 125.0(3) . . ?
C69 C68 C67 121.4(3) . . ?
C68 C69 C70 119.9(3) . . ?
C68 C69 C73 120.8(4) . . ?
C70 C69 C73 119.2(4) . . ?
C69 C70 C71 121.2(3) . . ?
N4 C71 C72 117.1(3) . . ?
N4 C71 C70 127.6(3) . . ?
C72 C71 C70 115.3(3) . . ?
C67 C72 C71 126.0(3) . . ?
C67 C72 O2 119.7(3) . . ?
C71 C72 O2 114.1(3) . . ?
C74A C73 C75A 111.1(5) . . ?
C76 C73 C74 111.2(5) . . ?
C76 C73 C69 115.2(4) . . ?
C74A C73 C69 114.2(5) . . ?
C75A C73 C69 110.4(5) . . ?
C74 C73 C69 109.9(5) . . ?
C74A C73 C76A 108.1(5) . . ?
C75A C73 C76A 106.5(5) . . ?
C69 C73 C76A 106.0(5) . . ?
C76 C73 C75 107.4(5) . . ?
C74 C73 C75 105.7(5) . . ?
C69 C73 C75 106.8(5) . . ?
C82A C79 C80A 114.0(11) . . ?
C82A C79 C81A 109.4(6) . . ?
C80A C79 C81A 108.7(6) . . ?
C82 C79 C80 108.5(5) . . ?
C82 C79 C81 108.2(5) . . ?
C80 C79 C81 108.3(5) . . ?
C82A C79 C63 110.0(9) . . ?
C80A C79 C63 105.8(7) . . ?
C82 C79 C63 108.1(4) . . ?
C81A C79 C63 108.7(7) . . ?
C80 C79 C63 112.6(5) . . ?
C81 C79 C63 111.0(5) . . ?
C88 C83 C84 118.8(4) . . ?
C88 C83 N3 121.1(4) . . ?
C84 C83 N3 119.8(4) . . ?
C85 C84 C83 119.1(5) . . ?
C85 C84 C92 119.6(5) . . ?
C83 C84 C92 121.3(4) . . ?
C86 C85 C84 121.2(5) . . ?
C85 C86 C87 120.2(4) . . ?
C86 C87 C88 120.8(4) . . ?
C87 C88 C83 119.9(4) . . ?
C87 C88 C89 120.0(4) . . ?
C83 C88 C89 119.9(4) . . ?
C90 C89 C88 111.0(6) . . ?
C90 C89 C91 110.4(5) . . ?
C88 C89 C91 111.1(5) . . ?
C93 C92 C84 109.9(6) . . ?
C93 C92 C94 107.2(7) . . ?
C84 C92 C94 111.9(6) . . ?
C100 C95 C96 119.3(3) . . ?
C100 C95 N4 120.2(3) . . ?
C96 C95 N4 120.3(3) . . ?
C97 C96 C95 119.2(4) . . ?
C97 C96 C104 119.0(4) . . ?
C95 C96 C104 121.8(3) . . ?
C98 C97 C96 121.6(4) . . ?
C97 C98 C99 119.4(4) . . ?
C98 C99 C100 121.5(4) . . ?
C99 C100 C95 119.0(4) . . ?
C99 C100 C101 119.7(4) . . ?
C95 C100 C101 121.3(4) . . ?
C100 C101 C102 111.0(5) . . ?
C100 C101 C103 113.7(5) . . ?
C102 C101 C103 109.5(6) . . ?
C96 C104 C106 112.8(4) . . ?
C96 C104 C105 110.1(4) . . ?
C106 C104 C105 111.8(5) . . ?
C112 C107 C108 123.8(5) . . ?
C112 C107 F3 117.8(5) . . ?
C108 C107 F3 118.3(4) . . ?
C107 C108 C109 118.4(5) . . ?
C108 C109 C110 119.6(5) . . ?
C109 C110 C111 120.4(6) . . ?
C110 C111 C112 120.6(5) . . ?
C107 C112 C111 117.3(5) . . ?
C118 C113 C114 125.0(4) . . ?
C118 C113 F4 116.4(4) . . ?
C114 C113 F4 118.6(4) . . ?
C113 C114 C115 117.0(4) . . ?
C116 C115 C114 120.6(5) . . ?
C117 C116 C115 120.6(4) . . ?
C116 C117 C118 121.4(5) . . ?
C113 C118 C117 115.4(5) . . ?
F5 C119 C124 121.7(6) . . ?
F5 C119 C120 117.0(5) . . ?
C124 C119 C120 121.3(5) . . ?
C119 C120 C121 118.9(5) . . ?
C122 C121 C120 120.4(5) . . ?
C121 C122 C123 120.1(5) . . ?
C122 C123 C124 119.9(5) . . ?
C119 C124 C123 119.4(5) . . ?
F6 C125 C130 120.2(8) . . ?
F6 C125 C126 119.5(7) . . ?
C130 C125 C126 120.4(5) . . ?
C127 C126 C125 120.3(5) . . ?
C126 C127 C128 119.8(5) . . ?
C127 C128 C129 120.1(5) . . ?
C128 C129 C130 119.9(5) . . ?
C125 C130 C129 119.6(5) . . ?
F7 C131 C132 119.6(8) . . ?
F7 C131 C136 119.8(9) . . ?
C132 C131 C136 120.7(5) . . ?
C131 C132 C133 121.1(6) . . ?
C132 C133 C134 118.5(5) . . ?
C135 C134 C133 120.1(6) . . ?
C134 C135 C136 121.3(6) . . ?
C131 C136 C135 118.3(5) . . ?
F205 C219 C224 119.5(12) . . ?
F205 C219 C220 119.5(10) . . ?
C224 C219 C220 121.0(6) . . ?
C219 C220 C221 119.4(6) . . ?
C222 C221 C220 119.7(6) . . ?
C221 C222 C223 120.8(6) . . ?
C222 C223 C224 119.4(6) . . ?
C219 C224 C223 119.6(6) . . ?
F206 C225 C230 124.2(11) . . ?
F206 C225 C226 116.6(9) . . ?
C230 C225 C226 119.3(6) . . ?
C227 C226 C225 120.4(6) . . ?
C226 C227 C228 120.3(6) . . ?
C229 C228 C227 119.3(6) . . ?
C230 C229 C228 120.3(6) . . ?
C229 C230 C225 120.4(6) . . ?
F207 C231 C236 120.1(10) . . ?
F207 C231 C232 119.6(9) . . ?
C236 C231 C232 120.3(6) . . ?
C231 C232 C233 119.7(6) . . ?
C232 C233 C234 120.3(6) . . ?
C235 C234 C233 118.7(6) . . ?
C236 C235 C234 120.9(6) . . ?
C235 C236 C231 120.0(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
Mg1 N1 2.014(3) . ?
Mg1 N2 2.016(3) . ?
Mg1 O1 2.064(3) . ?
Mg1 F2 2.079(2) . ?
Mg1 F1 2.100(3) . ?
F1 C48 1.394(5) . ?
O1 C1 1.402(4) . ?
O1 C13 1.404(4) . ?
N1 C2 1.386(4) . ?
N1 C24 1.426(4) . ?
C1 C6 1.370(5) . ?
C1 C2 1.402(5) . ?
Mg2 N4 2.004(3) . ?
Mg2 N3 2.013(3) . ?
Mg2 O2 2.053(3) . ?
Mg2 F4 2.074(3) . ?
Mg2 F3 2.084(3) . ?
F2 C54 1.376(4) . ?
O2 C60 1.400(4) . ?
O2 C72 1.403(4) . ?
N2 C12 1.370(5) . ?
N2 C36 1.431(4) . ?
C2 C3 1.407(5) . ?
F3 C107 1.403(5) . ?
N3 C61 1.364(5) . ?
N3 C83 1.435(5) . ?
C3 C4 1.399(5) . ?
F4 C113 1.385(4) . ?
N4 C71 1.383(4) . ?
N4 C95 1.422(4) . ?
C4 C5 1.390(5) . ?
C4 C20 1.536(5) . ?
F5 C119 1.334(6) . ?
C5 C6 1.412(5) . ?
F6 C125 1.308(7) . ?
C6 C7 1.532(5) . ?
F7 C131 1.334(7) . ?
C7 C19 1.525(5) . ?
C7 C18 1.543(6) . ?
C7 C8 1.545(5) . ?
C8 C13 1.365(5) . ?
C8 C9 1.406(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.398(5) . ?
C10 C14 1.545(5) . ?
C11 C12 1.409(5) . ?
C12 C13 1.411(5) . ?
C14 C17 1.528(6) . ?
C14 C16A 1.529(6) . ?
C14 C15 1.533(6) . ?
C14 C17A 1.535(6) . ?
C14 C15A 1.537(6) . ?
C14 C16 1.546(6) . ?
C20 C22 1.513(6) . ?
C20 C21A 1.524(6) . ?
C20 C22A 1.535(6) . ?
C20 C23 1.536(6) . ?
C20 C21 1.549(6) . ?
C20 C23A 1.553(6) . ?
C24 C29 1.407(5) . ?
C24 C25 1.409(5) . ?
C25 C26 1.401(5) . ?
C25 C33 1.511(5) . ?
C26 C27 1.375(6) . ?
C27 C28 1.383(7) . ?
C28 C29 1.396(6) . ?
C29 C30 1.513(6) . ?
C30 C31 1.529(8) . ?
C30 C32 1.550(8) . ?
C33 C34 1.527(6) . ?
C33 C35 1.529(6) . ?
C36 C37 1.405(6) . ?
C36 C41 1.411(5) . ?
C37 C38 1.391(6) . ?
C37 C45 1.511(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.363(6) . ?
C40 C41 1.386(5) . ?
C41 C42 1.522(5) . ?
C42 C44 1.516(6) . ?
C42 C43 1.529(5) . ?
C45 C47 1.499(10) . ?
C45 C46 1.521(8) . ?
C48 C53 1.363(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.385(7) . ?
C50 C51 1.386(7) . ?
C51 C52 1.381(7) . ?
C52 C53 1.409(7) . ?
C54 C59 1.364(6) . ?
C54 C55 1.365(6) . ?
C55 C56 1.380(7) . ?
C56 C57 1.365(8) . ?
C57 C58 1.348(8) . ?
C58 C59 1.378(7) . ?
C60 C65 1.373(5) . ?
C60 C61 1.408(5) . ?
C61 C62 1.405(5) . ?
C62 C63 1.382(7) . ?
C63 C64 1.393(7) . ?
C63 C79 1.552(6) . ?
C64 C65 1.410(5) . ?
C65 C66 1.537(6) . ?
C66 C78 1.531(5) . ?
C66 C67 1.532(5) . ?
C66 C77 1.553(6) . ?
C67 C72 1.379(5) . ?
C67 C68 1.397(5) . ?
C68 C69 1.388(6) . ?
C69 C70 1.400(5) . ?
C69 C73 1.538(5) . ?
C70 C71 1.405(5) . ?
C71 C72 1.397(5) . ?
C73 C76 1.504(6) . ?
C73 C74A 1.511(6) . ?
C73 C75A 1.527(6) . ?
C73 C74 1.534(6) . ?
C73 C76A 1.569(6) . ?
C73 C75 1.576(6) . ?
C79 C82A 1.527(8) . ?
C79 C80A 1.535(7) . ?
C79 C82 1.536(6) . ?
C79 C81A 1.540(7) . ?
C79 C80 1.540(6) . ?
C79 C81 1.542(6) . ?
C83 C88 1.414(6) . ?
C83 C84 1.420(6) . ?
C84 C85 1.387(7) . ?
C84 C92 1.527(8) . ?
C85 C86 1.375(8) . ?
C86 C87 1.376(7) . ?
C87 C88 1.382(6) . ?
C88 C89 1.532(6) . ?
C89 C90 1.506(10) . ?
C89 C91 1.540(9) . ?
C92 C93 1.484(12) . ?
C92 C94 1.533(11) . ?
C95 C100 1.405(5) . ?
C95 C96 1.410(6) . ?
C96 C97 1.397(5) . ?
C96 C104 1.514(6) . ?
C97 C98 1.368(7) . ?
C98 C99 1.376(7) . ?
C99 C100 1.401(6) . ?
C100 C101 1.502(7) . ?
C101 C102 1.521(9) . ?
C101 C103 1.521(8) . ?
C104 C106 1.518(8) . ?
C104 C105 1.553(7) . ?
C107 C112 1.366(6) . ?
C107 C108 1.370(7) . ?
C108 C109 1.382(8) . ?
C109 C110 1.382(8) . ?
C110 C111 1.383(9) . ?
C111 C112 1.387(8) . ?
C113 C118 1.361(6) . ?
C113 C114 1.369(6) . ?
C114 C115 1.382(6) . ?
C115 C116 1.358(8) . ?
C116 C117 1.356(8) . ?
C117 C118 1.403(7) . ?
C119 C124 1.381(6) . ?
C119 C120 1.382(6) . ?
C120 C121 1.389(6) . ?
C121 C122 1.382(6) . ?
C122 C123 1.387(6) . ?
C123 C124 1.387(6) . ?
C125 C130 1.381(6) . ?
C125 C126 1.383(6) . ?
C126 C127 1.380(6) . ?
C127 C128 1.385(6) . ?
C128 C129 1.391(6) . ?
C129 C130 1.394(6) . ?
C131 C132 1.375(6) . ?
C131 C136 1.383(7) . ?
C132 C133 1.395(6) . ?
C133 C134 1.397(7) . ?
C134 C135 1.370(7) . ?
C135 C136 1.404(7) . ?
F205 C219 1.311(8) . ?
F206 C225 1.343(8) . ?
F207 C231 1.335(7) . ?
C219 C224 1.383(7) . ?
C219 C220 1.385(7) . ?
C220 C221 1.392(7) . ?
C221 C222 1.385(7) . ?
C222 C223 1.387(7) . ?
C223 C224 1.395(7) . ?
C225 C230 1.389(7) . ?
C225 C226 1.393(7) . ?
C226 C227 1.383(7) . ?
C227 C228 1.393(7) . ?
C228 C229 1.391(7) . ?
C229 C230 1.386(7) . ?
C231 C236 1.384(7) . ?
C231 C232 1.386(7) . ?
C232 C233 1.391(7) . ?
C233 C234 1.404(7) . ?
C234 C235 1.391(7) . ?
C235 C236 1.379(7) . ?
