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#$Date: 2022-06-29 00:55:43 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130301.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_7130301
loop_
_publ_author_name
'Rekhroukh, Feriel'
'Zhang, Linxing'
'Kong, Richard Y.'
'White, Andrew J. P.'
'Crimmin, Mark Richard'
_publ_section_title
;
 Stereoselective Insertion of Cyclopropenes into Mg--Mg Bonds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02931F
_journal_year                    2022
_chemical_formula_moiety         'C82 H112 Mg2 N8, 4(C7 H8)'
_chemical_formula_sum            'C110 H144 Mg2 N8'
_chemical_formula_weight         1626.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.739(6)
_cell_angle_beta                 107.276(7)
_cell_angle_gamma                110.812(7)
_cell_formula_units_Z            2
_cell_length_a                   13.7599(11)
_cell_length_b                   18.6960(13)
_cell_length_c                   22.2335(14)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7400
_cell_measurement_theta_min      2.8290
_cell_volume                     5011.0(7)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20952
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.309
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       needles
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.509
_exptl_crystal_size_min          0.470
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         20952
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0872
_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)+(0.1277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8944
_reflns_number_total             20952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02931f3.cif
_cod_data_source_block           3a-DMAP2
_cod_database_code               7130301
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.72135(14) 0.36983(10) 0.19991(7) 0.0297(4) Uani 1 1 d . . . . .
Mg2 Mg 0.66367(14) 0.13128(10) 0.30204(8) 0.0337(4) Uani 1 1 d . . . . .
N1 N 0.8595(3) 0.4764(2) 0.23831(18) 0.0296(10) Uani 1 1 d . . . . .
C1 C 0.8758(5) 0.5352(3) 0.2077(2) 0.0350(13) Uani 1 1 d . . . . .
C2 C 0.7983(5) 0.5382(3) 0.1511(2) 0.0421(14) Uani 1 1 d . . . . .
H2A H 0.825928 0.580668 0.131192 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6882(5) 0.4894(3) 0.1196(2) 0.0384(14) Uani 1 1 d . . . . .
N3 N 0.6371(4) 0.4222(3) 0.13458(19) 0.0358(11) Uani 1 1 d . . . . .
C4 C 0.9813(5) 0.6067(3) 0.2351(3) 0.0483(15) Uani 1 1 d . . . . .
H4A H 1.002652 0.617878 0.281908 0.072 Uiso 1 1 calc R U . . .
H4B H 0.970130 0.651044 0.217613 0.072 Uiso 1 1 calc R U . . .
H4C H 1.040068 0.597715 0.223558 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6291(6) 0.5214(4) 0.0658(3) 0.0631(19) Uani 1 1 d . . . . .
H5A H 0.624879 0.496174 0.024508 0.095 Uiso 1 1 calc R U . . .
H5B H 0.670221 0.577786 0.072192 0.095 Uiso 1 1 calc R U . . .
H5C H 0.554193 0.510845 0.065986 0.095 Uiso 1 1 calc R U . . .
C6 C 0.9444(4) 0.4871(3) 0.2987(2) 0.0358(13) Uani 1 1 d . . . . .
C7 C 0.9283(5) 0.5092(4) 0.3551(3) 0.0472(16) Uani 1 1 d . . . . .
C8 C 1.0167(7) 0.5229(4) 0.4140(3) 0.064(2) Uani 1 1 d . . . . .
H8A H 1.007178 0.535297 0.453447 0.076 Uiso 1 1 calc R U . . .
C9 C 1.1126(7) 0.5189(4) 0.4152(4) 0.076(2) Uani 1 1 d . . . . .
H9A H 1.171603 0.532296 0.454890 0.091 Uiso 1 1 calc R U . . .
C10 C 1.1261(5) 0.4957(3) 0.3597(3) 0.0539(17) Uani 1 1 d . . . . .
H10A H 1.193713 0.491398 0.361723 0.065 Uiso 1 1 calc R U . . .
C11 C 1.0429(5) 0.4781(3) 0.3003(3) 0.0430(15) Uani 1 1 d . . . . .
C12 C 0.8223(6) 0.5174(4) 0.3534(3) 0.0633(19) Uani 1 1 d . . . . .
H12A H 0.761978 0.483044 0.313384 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8318(8) 0.6013(5) 0.3519(5) 0.118(3) Uani 1 1 d . . . . .
H13A H 0.758350 0.602753 0.342613 0.177 Uiso 1 1 calc R U . . .
H13B H 0.861647 0.620313 0.318463 0.177 Uiso 1 1 calc R U . . .
H13C H 0.881309 0.634454 0.393658 0.177 Uiso 1 1 calc R U . . .
C14 C 0.7888(9) 0.4912(7) 0.4123(4) 0.132(4) Uani 1 1 d . . . . .
H14A H 0.841867 0.528363 0.451594 0.198 Uiso 1 1 calc R U . . .
H14B H 0.789030 0.439239 0.415792 0.198 Uiso 1 1 calc R U . . .
H14C H 0.714513 0.489499 0.406477 0.198 Uiso 1 1 calc R U . . .
C15 C 1.0608(5) 0.4495(3) 0.2411(3) 0.0431(14) Uani 1 1 d . . . . .
H15A H 1.002548 0.452076 0.202710 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0469(6) 0.3638(4) 0.2382(3) 0.071(2) Uani 1 1 d . . . . .
H16A H 1.050021 0.343711 0.197325 0.107 Uiso 1 1 calc R U . . .
H16B H 0.975279 0.332855 0.241843 0.107 Uiso 1 1 calc R U . . .
H16C H 1.106533 0.360310 0.273717 0.107 Uiso 1 1 calc R U . . .
C17 C 1.1739(6) 0.4980(5) 0.2371(3) 0.086(2) Uani 1 1 d . . . . .
H17A H 1.232368 0.500759 0.276429 0.129 Uiso 1 1 calc R U . . .
H17B H 1.178541 0.550802 0.232465 0.129 Uiso 1 1 calc R U . . .
H17C H 1.183240 0.473689 0.200032 0.129 Uiso 1 1 calc R U . . .
C18 C 0.5205(4) 0.3872(3) 0.1050(3) 0.0389(14) Uani 1 1 d . . . . .
C19 C 0.4722(5) 0.3279(4) 0.0509(3) 0.0478(16) Uani 1 1 d . . . . .
C20 C 0.3558(6) 0.2910(4) 0.0245(3) 0.0651(18) Uani 1 1 d . . . . .
H20A H 0.321408 0.250059 -0.012021 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2919(6) 0.3152(5) 0.0525(4) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.213549 0.290532 0.034465 0.094 Uiso 1 1 calc R U . . .
C22 C 0.3390(6) 0.3734(5) 0.1050(4) 0.083(2) Uani 1 1 d . . . . .
H22A H 0.293041 0.388508 0.122957 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4535(5) 0.4112(4) 0.1327(3) 0.0600(18) Uani 1 1 d . . . . .
C24 C 0.5397(6) 0.3018(4) 0.0192(3) 0.0562(17) Uani 1 1 d . . . . .
H24A H 0.619217 0.333203 0.045378 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5250(8) 0.3157(6) -0.0487(4) 0.120(3) Uani 1 1 d . . . . .
H25A H 0.449576 0.282629 -0.076957 0.181 Uiso 1 1 calc R U . . .
H25B H 0.578180 0.302802 -0.063621 0.181 Uiso 1 1 calc R U . . .
H25C H 0.537883 0.370578 -0.049581 0.181 Uiso 1 1 calc R U . . .
C26 C 0.5215(9) 0.2150(5) 0.0182(4) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.443910 0.181934 -0.006348 0.173 Uiso 1 1 calc R U . . .
H26B H 0.539509 0.205631 0.062294 0.173 Uiso 1 1 calc R U . . .
H26C H 0.569423 0.202483 -0.001840 0.173 Uiso 1 1 calc R U . . .
C27 C 0.5069(5) 0.4783(4) 0.1914(3) 0.0616(18) Uani 1 1 d . . . . .
H27A H 0.586334 0.506925 0.196217 0.074 Uiso 1 1 calc R U . . .
C28 C 0.5024(8) 0.4474(4) 0.2498(4) 0.098(3) Uani 1 1 d . . . . .
H28A H 0.537878 0.490552 0.286788 0.147 Uiso 1 1 calc R U . . .
H28B H 0.541227 0.412054 0.255972 0.147 Uiso 1 1 calc R U . . .
H28C H 0.424947 0.418873 0.245790 0.147 Uiso 1 1 calc R U . . .
C29 C 0.4487(7) 0.5371(5) 0.1824(4) 0.107(3) Uani 1 1 d . . . . .
H29A H 0.373488 0.511783 0.183275 0.160 Uiso 1 1 calc R U . . .
H29B H 0.445313 0.553434 0.141102 0.160 Uiso 1 1 calc R U . . .
H29C H 0.490851 0.582766 0.217199 0.160 Uiso 1 1 calc R U . . .
N31 N 0.7816(4) 0.3164(3) 0.14061(19) 0.0407(12) Uani 1 1 d . . . . .
C32 C 0.8283(5) 0.3552(3) 0.1009(2) 0.0396(14) Uani 1 1 d . . . . .
H32A H 0.836165 0.407869 0.101784 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8652(5) 0.3242(3) 0.0596(2) 0.0399(14) Uani 1 1 d . . . . .
H33A H 0.895607 0.354836 0.032142 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8589(5) 0.2481(3) 0.0571(3) 0.0475(15) Uani 1 1 d . . . . .
C35 C 0.8076(5) 0.2044(3) 0.0984(3) 0.0490(16) Uani 1 1 d . . . . .
H35A H 0.798593 0.151685 0.099012 0.059 Uiso 1 1 calc R U . . .
C36 C 0.7729(5) 0.2419(3) 0.1363(3) 0.0456(15) Uani 1 1 d . . . . .
H36A H 0.738320 0.212387 0.162848 0.055 Uiso 1 1 calc R U . . .
N37 N 0.8951(5) 0.2151(3) 0.0180(3) 0.0685(17) Uani 1 1 d . . . . .
C38 C 0.9449(8) 0.2594(5) -0.0243(4) 0.096(3) Uani 1 1 d . . . . .
H38A H 0.897106 0.284294 -0.047396 0.144 Uiso 1 1 calc R U . . .
H38B H 0.953442 0.224294 -0.055152 0.144 Uiso 1 1 calc R U . . .
H38C H 1.017678 0.299553 0.001242 0.144 Uiso 1 1 calc R U . . .
C39 C 0.9016(7) 0.1395(4) 0.0223(4) 0.089(2) Uani 1 1 d . . . . .
H39A H 0.942690 0.139483 0.066610 0.133 Uiso 1 1 calc R U . . .
H39B H 0.939746 0.129126 -0.006013 0.133 Uiso 1 1 calc R U . . .
H39C H 0.826690 0.098816 0.009049 0.133 Uiso 1 1 calc R U . . .
N41 N 0.6640(4) 0.0273(3) 0.2611(2) 0.0360(11) Uani 1 1 d . . . . .
C41 C 0.6578(5) -0.0328(3) 0.2920(3) 0.0441(15) Uani 1 1 d . . . . .
C42 C 0.6391(5) -0.0358(3) 0.3497(3) 0.0466(15) Uani 1 1 d . . . . .
H42A H 0.653120 -0.075942 0.370097 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6038(5) 0.0089(4) 0.3831(3) 0.0515(17) Uani 1 1 d . . . . .
N43 N 0.5972(4) 0.0752(3) 0.3684(2) 0.0422(12) Uani 1 1 d D . . . .
C44 C 0.6729(6) -0.1032(3) 0.2630(3) 0.0644(19) Uani 1 1 d . . . . .
H44A H 0.617554 -0.125751 0.219939 0.097 Uiso 1 1 calc R U . . .
H44B H 0.663434 -0.142479 0.290299 0.097 Uiso 1 1 calc R U . . .
H44C H 0.747255 -0.086490 0.260296 0.097 Uiso 1 1 calc R U . . .
C45 C 0.5728(7) -0.0200(5) 0.4398(4) 0.090(3) Uani 1 1 d . . . . .
H45A H 0.612257 0.022126 0.477687 0.135 Uiso 1 1 calc R U . . .
H45B H 0.593267 -0.064321 0.448639 0.135 Uiso 1 1 calc R U . . .
H45C H 0.492805 -0.036274 0.429798 0.135 Uiso 1 1 calc R U . . .
C46 C 0.6772(5) 0.0169(3) 0.1986(2) 0.0411(15) Uani 1 1 d . . . . .
C47 C 0.5799(6) -0.0045(3) 0.1442(3) 0.0489(16) Uani 1 1 d . . . . .
C48 C 0.5910(7) -0.0202(4) 0.0847(3) 0.071(2) Uani 1 1 d . . . . .
H48A H 0.527743 -0.035897 0.046826 0.085 Uiso 1 1 calc R U . . .
C49 C 0.6882(7) -0.0137(4) 0.0796(3) 0.068(2) Uani 1 1 d . . . . .
H49A H 0.691634 -0.027807 0.038739 0.082 Uiso 1 1 calc R U . . .
C50 C 0.7821(6) 0.0128(4) 0.1322(3) 0.0581(18) Uani 1 1 d . . . . .
H50A H 0.851296 0.020751 0.127252 0.070 Uiso 1 1 calc R U . . .
C51 C 0.7772(5) 0.0281(3) 0.1931(3) 0.0376(14) Uani 1 1 d . . . . .
C52 C 0.4689(5) -0.0162(4) 0.1503(3) 0.0599(18) Uani 1 1 d . . . . .
H52A H 0.483508 0.018718 0.190779 0.072 Uiso 1 1 calc R U . . .
C53 C 0.4077(7) -0.0974(4) 0.1559(4) 0.097(3) Uani 1 1 d . . . . .
H53A H 0.406390 -0.134029 0.121800 0.146 Uiso 1 1 calc R U . . .
H53B H 0.331674 -0.104911 0.151924 0.146 Uiso 1 1 calc R U . . .
H53C H 0.444628 -0.106856 0.197813 0.146 Uiso 1 1 calc R U . . .
C54 C 0.3940(7) 0.0054(5) 0.0955(4) 0.107(3) Uani 1 1 d . . . . .
H54A H 0.426674 0.061709 0.097000 0.161 Uiso 1 1 calc R U . . .
H54B H 0.321017 -0.008896 0.099812 0.161 Uiso 1 1 calc R U . . .
H54C H 0.386327 -0.022607 0.054410 0.161 Uiso 1 1 calc R U . . .
C55 C 0.8833(5) 0.0589(4) 0.2489(3) 0.0519(17) Uani 1 1 d . . . . .
H55A H 0.862970 0.055147 0.288519 0.062 Uiso 1 1 calc R U . . .
C56 C 0.9532(7) 0.0102(5) 0.2500(3) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.906148 -0.045242 0.243196 0.136 Uiso 1 1 calc R U . . .
H56B H 1.012773 0.025501 0.291738 0.136 Uiso 1 1 calc R U . . .
H56C H 0.985260 0.019269 0.215941 0.136 Uiso 1 1 calc R U . . .
C57 C 0.9491(6) 0.1427(4) 0.2527(3) 0.071(2) Uani 1 1 d . . . . .
H57A H 1.006876 0.164135 0.295128 0.107 Uiso 1 1 calc R U . . .
H57B H 0.900460 0.171198 0.245992 0.107 Uiso 1 1 calc R U . . .
H57C H 0.983541 0.147896 0.219573 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5524(7) 0.1169(6) 0.4060(4) 0.042(3) Uani 0.658(18) 1 d DG U P A 1
C59 C 0.6165(7) 0.1709(7) 0.4629(4) 0.053(3) Uani 0.658(18) 1 d DG U P A 1
C60 C 0.5681(10) 0.2079(7) 0.4937(4) 0.069(3) Uani 0.658(18) 1 d DG U P A 1
H60A H 0.611921 0.244829 0.532540 0.083 Uiso 0.658(18) 1 calc R U P A 1
C61 C 0.4554(10) 0.1910(8) 0.4677(5) 0.060(3) Uani 0.658(18) 1 d DG U P A 1
H61A H 0.422279 0.216299 0.488797 0.072 Uiso 0.658(18) 1 calc R U P A 1
C62 C 0.3912(7) 0.1370(7) 0.4109(5) 0.061(3) Uani 0.658(18) 1 d DG U P A 1
H62A H 0.314239 0.125431 0.393141 0.073 Uiso 0.658(18) 1 calc R U P A 1
C63 C 0.4397(7) 0.1000(6) 0.3801(5) 0.047(3) Uani 0.658(18) 1 d DG U P A 1
C64 C 0.7388(11) 0.1972(9) 0.4915(5) 0.072(4) Uani 0.658(18) 1 d D U P A 1
H64A H 0.761587 0.165560 0.464711 0.086 Uiso 0.658(18) 1 calc R U P A 1
C65 C 0.7706(15) 0.1794(12) 0.5589(6) 0.101(5) Uani 0.658(18) 1 d D U P A 1
H65A H 0.851231 0.196963 0.577294 0.151 Uiso 0.658(18) 1 calc R U P A 1
H65B H 0.744990 0.206757 0.585976 0.151 Uiso 0.658(18) 1 calc R U P A 1
H65C H 0.735976 0.123145 0.556841 0.151 Uiso 0.658(18) 1 calc R U P A 1
C66 C 0.8004(19) 0.2827(10) 0.4903(10) 0.114(6) Uani 0.658(18) 1 d D U P A 1
H66A H 0.880262 0.296994 0.509691 0.170 Uiso 0.658(18) 1 calc R U P A 1
H66B H 0.782729 0.290499 0.445845 0.170 Uiso 0.658(18) 1 calc R U P A 1
H66C H 0.777612 0.315435 0.514713 0.170 Uiso 0.658(18) 1 calc R U P A 1
C67 C 0.3689(8) 0.0417(7) 0.3153(7) 0.066(4) Uani 0.658(18) 1 d D U P A 1
H67A H 0.418182 0.046836 0.289189 0.080 Uiso 0.658(18) 1 calc R U P A 1
C68 C 0.2657(10) 0.0554(7) 0.2737(7) 0.085(4) Uani 0.658(18) 1 d D U P A 1
H68A H 0.288985 0.109144 0.266535 0.127 Uiso 0.658(18) 1 calc R U P A 1
H68B H 0.231142 0.019236 0.232295 0.127 Uiso 0.658(18) 1 calc R U P A 1
H68C H 0.212234 0.046350 0.296174 0.127 Uiso 0.658(18) 1 calc R U P A 1
C69 C 0.3304(15) -0.0421(8) 0.3256(10) 0.142(7) Uani 0.658(18) 1 d D U P A 1
H69A H 0.286027 -0.077534 0.284137 0.213 Uiso 0.658(18) 1 calc R U P A 1
H69B H 0.394892 -0.054079 0.346055 0.213 Uiso 0.658(18) 1 calc R U P A 1
H69C H 0.285317 -0.048618 0.353297 0.213 Uiso 0.658(18) 1 calc R U P A 1
C58' C 0.5322(13) 0.1031(12) 0.3925(9) 0.043(6) Uiso 0.342(18) 1 d DG U P A 2
C59' C 0.5851(11) 0.1548(12) 0.4510(9) 0.051(6) Uiso 0.342(18) 1 d DG U P A 2
C60' C 0.5245(14) 0.1824(10) 0.4793(7) 0.045(5) Uiso 0.342(18) 1 d DG U P A 2
H60B H 0.560630 0.217752 0.519329 0.054 Uiso 0.342(18) 1 calc R U P A 2
C61' C 0.4109(14) 0.1583(11) 0.4490(8) 0.053(6) Uiso 0.342(18) 1 d DG U P A 2
H61B H 0.369506 0.177151 0.468365 0.063 Uiso 0.342(18) 1 calc R U P A 2
C62' C 0.3580(11) 0.1066(11) 0.3905(8) 0.050(6) Uiso 0.342(18) 1 d DG U P A 2
H62B H 0.280438 0.090116 0.369792 0.060 Uiso 0.342(18) 1 calc R U P A 2
C63' C 0.4187(13) 0.0790(11) 0.3622(7) 0.034(5) Uiso 0.342(18) 1 d DG U P A 2
C64' C 0.7062(17) 0.1765(15) 0.4870(11) 0.053(7) Uiso 0.342(18) 1 d D U P A 2
H64B H 0.730389 0.143503 0.462439 0.063 Uiso 0.342(18) 1 calc R U P A 2
C65' C 0.725(3) 0.155(2) 0.5539(14) 0.115(10) Uiso 0.342(18) 1 d D U P A 2
H65D H 0.803914 0.169242 0.576203 0.173 Uiso 0.342(18) 1 calc R U P A 2
H65E H 0.696269 0.182255 0.578781 0.173 Uiso 0.342(18) 1 calc R U P A 2
H65F H 0.685320 0.098209 0.549262 0.173 Uiso 0.342(18) 1 calc R U P A 2
C66' C 0.781(3) 0.261(2) 0.4917(19) 0.085(8) Uiso 0.342(18) 1 d D U P A 2
H66D H 0.858109 0.269801 0.515791 0.128 Uiso 0.342(18) 1 calc R U P A 2
H66E H 0.775398 0.271723 0.448473 0.128 Uiso 0.342(18) 1 calc R U P A 2
H66F H 0.758563 0.295961 0.513858 0.128 Uiso 0.342(18) 1 calc R U P A 2
C67' C 0.367(2) 0.0277(13) 0.2941(10) 0.073(7) Uiso 0.342(18) 1 d D U P A 2
H67B H 0.428877 0.038803 0.276526 0.087 Uiso 0.342(18) 1 calc R U P A 2
C68' C 0.278(2) 0.0462(17) 0.2464(13) 0.096(8) Uiso 0.342(18) 1 d D U P A 2
H68D H 0.305910 0.102143 0.246019 0.145 Uiso 0.342(18) 1 calc R U P A 2
H68E H 0.258566 0.016894 0.203402 0.145 Uiso 0.342(18) 1 calc R U P A 2
H68F H 0.212138 0.031310 0.259069 0.145 Uiso 0.342(18) 1 calc R U P A 2
C69' C 0.325(2) -0.0593(12) 0.2955(13) 0.079(7) Uiso 0.342(18) 1 d D U P A 2
H69D H 0.383379 -0.070332 0.326276 0.119 Uiso 0.342(18) 1 calc R U P A 2
H69E H 0.259655 -0.074527 0.308308 0.119 Uiso 0.342(18) 1 calc R U P A 2
H69F H 0.306083 -0.088944 0.252641 0.119 Uiso 0.342(18) 1 calc R U P A 2
N71 N 0.8341(4) 0.1883(3) 0.3607(2) 0.0403(11) Uani 1 1 d . . . B 1
C72 C 0.8840(5) 0.1499(4) 0.3987(3) 0.0456(15) Uani 1 1 d . . . B 1
H72A H 0.840160 0.097747 0.399291 0.055 Uiso 1 1 calc R U . B 1
C73 C 0.9926(5) 0.1793(4) 0.4367(3) 0.0509(16) Uani 1 1 d . . . B 1
H73A H 1.023468 0.148364 0.461783 0.061 Uiso 1 1 calc R U . B 1
C74 C 1.0573(5) 0.2570(4) 0.4374(3) 0.0501(16) Uani 1 1 d . . . B 1
C75 C 1.0060(5) 0.2950(4) 0.3977(3) 0.0531(16) Uani 1 1 d . . . B 1
H75A H 1.047491 0.347036 0.395530 0.064 Uiso 1 1 calc R U . B 1
C76 C 0.8957(5) 0.2603(4) 0.3606(2) 0.0442(15) Uani 1 1 d . . . B 1
H76A H 0.863083 0.289335 0.334120 0.053 Uiso 1 1 calc R U . B 1
N77 N 1.1673(5) 0.2895(4) 0.4735(3) 0.0713(16) Uani 1 1 d . . . B 1
C78 C 1.2173(6) 0.2471(5) 0.5129(4) 0.109(3) Uani 1 1 d . . . B 1
H78A H 1.163716 0.212145 0.529647 0.164 Uiso 1 1 calc R U . B 1
H78B H 1.281480 0.283284 0.548766 0.164 Uiso 1 1 calc R U . B 1
H78C H 1.241393 0.216222 0.487706 0.164 Uiso 1 1 calc R U . B 1
C79 C 1.2347(5) 0.3636(5) 0.4650(3) 0.078(2) Uani 1 1 d . . . B 1
H79A H 1.234456 0.359786 0.420819 0.117 Uiso 1 1 calc R U . B 1
H79B H 1.310621 0.379681 0.494791 0.117 Uiso 1 1 calc R U . B 1
H79C H 1.205173 0.402279 0.473667 0.117 Uiso 1 1 calc R U . B 1
C81 C 0.6403(7) 0.3022(5) 0.2614(5) 0.0255(19) Uani 0.528(6) 1 d D U P B 1
H81A H 0.642228 0.340485 0.295716 0.031 Uiso 0.528(6) 1 calc R U P B 1
C82 C 0.6226(7) 0.2235(5) 0.2865(5) 0.032(2) Uani 0.528(6) 1 d D U P B 1
H82A H 0.612641 0.237143 0.327916 0.039 Uiso 0.528(6) 1 calc R U P B 1
C83 C 0.5269(6) 0.2389(5) 0.2380(4) 0.028(2) Uani 0.528(6) 1 d D U P B 1
C84 C 0.4373(5) 0.2509(5) 0.2585(3) 0.029(4) Uani 0.528(6) 1 d DG U P B 1
C85 C 0.3355(6) 0.2352(5) 0.2117(3) 0.060(3) Uani 0.528(6) 1 d DG U P B 1
H85A H 0.323929 0.218197 0.168008 0.072 Uiso 0.528(6) 1 calc R U P B 1
C86 C 0.2508(5) 0.2442(5) 0.2289(4) 0.068(4) Uani 0.528(6) 1 d DG U P B 1
H86A H 0.181208 0.233476 0.196915 0.081 Uiso 0.528(6) 1 calc R U P B 1
C87 C 0.2678(5) 0.2691(5) 0.2929(4) 0.065(4) Uani 0.528(6) 1 d DG U P B 1
H87A H 0.209828 0.275276 0.304602 0.078 Uiso 0.528(6) 1 calc R U P B 1
C88 C 0.3696(6) 0.2848(5) 0.3397(3) 0.050(3) Uani 0.528(6) 1 d DG U P B 1
H88A H 0.381169 0.301797 0.383383 0.061 Uiso 0.528(6) 1 calc R U P B 1
C89 C 0.4543(5) 0.2758(5) 0.3225(3) 0.046(3) Uani 0.528(6) 1 d DG U P B 1
H89A H 0.523891 0.286519 0.354478 0.055 Uiso 0.528(6) 1 calc R U P B 1
C90 C 0.4887(8) 0.1953(6) 0.1694(4) 0.041(3) Uani 0.528(6) 1 d D U P B 1
H90A H 0.413879 0.155141 0.158329 0.062 Uiso 0.528(6) 1 calc R U P B 1
H90B H 0.488235 0.232041 0.139934 0.062 Uiso 0.528(6) 1 calc R U P B 1
H90C H 0.539409 0.170716 0.165843 0.062 Uiso 0.528(6) 1 calc R U P B 1
C81' C 0.6071(9) 0.2782(6) 0.2219(5) 0.025(2) Uiso 0.472(6) 1 d D U P B 2
H81B H 0.539941 0.263506 0.182680 0.030 Uiso 0.472(6) 1 calc R U P B 2
C82' C 0.5857(10) 0.1987(6) 0.2467(6) 0.033(2) Uiso 0.472(6) 1 d D U P B 2
H82B H 0.514590 0.160044 0.214825 0.039 Uiso 0.472(6) 1 calc R U P B 2
C83' C 0.5575(8) 0.2662(6) 0.2731(5) 0.029(3) Uiso 0.472(6) 1 d D U P B 2
C84' C 0.4347(6) 0.2517(8) 0.2552(5) 0.051(6) Uiso 0.472(6) 1 d DG U P B 2
C85' C 0.4006(7) 0.2723(6) 0.3042(3) 0.044(3) Uiso 0.472(6) 1 d DG U P B 2
H85B H 0.451001 0.289793 0.347067 0.053 Uiso 0.472(6) 1 calc R U P B 2
C86' C 0.2928(8) 0.2675(7) 0.2904(4) 0.098(5) Uiso 0.472(6) 1 d DG U P B 2
H86B H 0.269545 0.281561 0.323876 0.118 Uiso 0.472(6) 1 calc R U P B 2
C87' C 0.2191(6) 0.2419(8) 0.2276(5) 0.068(4) Uiso 0.472(6) 1 d DG U P B 2
H87B H 0.145463 0.238582 0.218222 0.082 Uiso 0.472(6) 1 calc R U P B 2
C88' C 0.2532(7) 0.2213(7) 0.1787(3) 0.074(4) Uiso 0.472(6) 1 d DG U P B 2
H88B H 0.202836 0.203835 0.135759 0.088 Uiso 0.472(6) 1 calc R U P B 2
C89' C 0.3610(8) 0.2262(8) 0.1924(4) 0.064(4) Uiso 0.472(6) 1 d DG U P B 2
H89B H 0.384292 0.212067 0.158949 0.077 Uiso 0.472(6) 1 calc R U P B 2
C90' C 0.6285(10) 0.3092(7) 0.3397(5) 0.048(3) Uiso 0.472(6) 1 d D U P B 2
H90D H 0.585351 0.295883 0.368402 0.072 Uiso 0.472(6) 1 calc R U P B 2
H90E H 0.692094 0.294487 0.354147 0.072 Uiso 0.472(6) 1 calc R U P B 2
H90F H 0.654649 0.365407 0.340462 0.072 Uiso 0.472(6) 1 calc R U P B 2
C100 C 0.7228(9) 0.7106(7) 0.2329(6) 0.106(5) Uani 0.704(15) 1 d D . P C 1
H10B H 0.738588 0.718147 0.279389 0.159 Uiso 0.704(15) 1 calc R U P C 1
H10C H 0.664392 0.728661 0.212697 0.159 Uiso 0.704(15) 1 calc R U P C 1
H10D H 0.698298 0.655131 0.215536 0.159 Uiso 0.704(15) 1 calc R U P C 1
C101 C 0.8190(7) 0.7534(6) 0.2202(4) 0.083(4) Uani 0.704(15) 1 d DG U P C 1
C102 C 0.8166(7) 0.7516(7) 0.1572(4) 0.109(5) Uani 0.704(15) 1 d DG U P C 1
H10E H 0.748715 0.724760 0.122755 0.131 Uiso 0.704(15) 1 calc R U P C 1
C103 C 0.9135(10) 0.7891(7) 0.1445(4) 0.082(3) Uani 0.704(15) 1 d G U P C 1
H10F H 0.911815 0.787900 0.101463 0.099 Uiso 0.704(15) 1 calc R U P C 1
C104 C 1.0128(8) 0.8284(6) 0.1949(6) 0.097(4) Uani 0.704(15) 1 d G U P C 1
H10G H 1.078995 0.854023 0.186296 0.116 Uiso 0.704(15) 1 calc R U P C 1
C105 C 1.0152(7) 0.8302(6) 0.2580(5) 0.091(3) Uani 0.704(15) 1 d G U P C 1
H10H H 1.083078 0.857005 0.292421 0.109 Uiso 0.704(15) 1 calc R U P C 1
C106 C 0.9183(9) 0.7927(6) 0.2706(3) 0.086(4) Uani 0.704(15) 1 d DG U P C 1
H10I H 0.919979 0.793865 0.313714 0.103 Uiso 0.704(15) 1 calc R U P C 1
C200 C 0.886(3) 0.781(2) 0.3345(14) 0.18(2) Uiso 0.296(15) 1 d D . P C 2
H20B H 0.954375 0.803341 0.371824 0.266 Uiso 0.296(15) 1 calc R U P C 2
H20C H 0.843952 0.813961 0.332467 0.266 Uiso 0.296(15) 1 calc R U P C 2
H20D H 0.841262 0.728508 0.338534 0.266 Uiso 0.296(15) 1 calc R U P C 2
C201 C 0.913(2) 0.776(2) 0.2773(10) 0.123(9) Uiso 0.296(15) 1 d DG U P C 2
C202 C 0.8274(19) 0.7459(19) 0.2183(12) 0.102(9) Uiso 0.296(15) 1 d DG U P C 2
H20E H 0.755529 0.712109 0.216136 0.122 Uiso 0.296(15) 1 calc R U P C 2
C203 C 0.847(2) 0.7651(18) 0.1626(10) 0.080(7) Uiso 0.296(15) 1 d G U P C 2
H20F H 0.789174 0.744361 0.122244 0.096 Uiso 0.296(15) 1 calc R U P C 2
C204 C 0.952(2) 0.8145(16) 0.1658(11) 0.076(7) Uiso 0.296(15) 1 d G U P C 2
H20G H 0.966142 0.827625 0.127646 0.092 Uiso 0.296(15) 1 calc R U P C 2
C205 C 1.0376(18) 0.8448(15) 0.2247(14) 0.098(7) Uiso 0.296(15) 1 d G U P C 2
H20H H 1.109468 0.878637 0.226940 0.117 Uiso 0.296(15) 1 calc R U P C 2
C206 C 1.0176(18) 0.8257(17) 0.2805(11) 0.096(8) Uiso 0.296(15) 1 d DG U P C 2
H20I H 1.075825 0.846385 0.320833 0.116 Uiso 0.296(15) 1 calc R U P C 2
C110 C 0.5217(8) 0.7195(6) 0.3385(4) 0.124(3) Uani 1 1 d . . . D 1
H11A H 0.573631 0.721100 0.315947 0.186 Uiso 1 1 calc R U . D 1
H11B H 0.503495 0.671575 0.355934 0.186 Uiso 1 1 calc R U . D 1
H11C H 0.555775 0.764795 0.373551 0.186 Uiso 1 1 calc R U . D 1
C111 C 0.4217(7) 0.7210(4) 0.2940(4) 0.081(2) Uani 1 1 d . . . D 1
C112 C 0.4010(7) 0.7097(4) 0.2292(5) 0.083(2) Uani 1 1 d . . . D 1
H11D H 0.453052 0.699812 0.213561 0.099 Uiso 1 1 calc R U . D 1
C113 C 0.3066(8) 0.7120(5) 0.1855(4) 0.090(2) Uani 1 1 d . . . D 1
H11E H 0.291383 0.700440 0.140600 0.108 Uiso 1 1 calc R U . D 1
C114 C 0.2361(7) 0.7316(4) 0.2091(5) 0.091(2) Uani 1 1 d . . . D 1
H11F H 0.172048 0.735074 0.180305 0.109 Uiso 1 1 calc R U . D 1
C115 C 0.2566(9) 0.7457(5) 0.2716(5) 0.105(3) Uani 1 1 d . . . D 1
H11G H 0.206874 0.758739 0.287402 0.126 Uiso 1 1 calc R U . D 1
C116 C 0.3489(9) 0.7415(6) 0.3135(5) 0.107(3) Uani 1 1 d . . . D 1
H11H H 0.362816 0.753531 0.358172 0.128 Uiso 1 1 calc R U . D 1
C120 C 0.562(3) 0.4014(17) 0.5007(13) 0.089(9) Uiso 0.280(9) 1 d D U P E -1
H12B H 0.581873 0.402511 0.546976 0.134 Uiso 0.280(9) 1 calc R U P E -1
H12C H 0.504158 0.350494 0.477467 0.134 Uiso 0.280(9) 1 calc R U P E -1
H12D H 0.627644 0.410049 0.488394 0.134 Uiso 0.280(9) 1 calc R U P E -1
C121 C 0.5218(14) 0.4626(8) 0.4846(8) 0.045(5) Uiso 0.280(9) 1 d DG U P E -1
C122 C 0.4893(13) 0.4708(8) 0.4209(8) 0.066(7) Uiso 0.280(9) 1 d DG U P E -1
H12E H 0.498289 0.439347 0.389344 0.079 Uiso 0.280(9) 1 calc R U P E -1
C123 C 0.4438(12) 0.5251(8) 0.4033(7) 0.045(5) Uiso 0.280(9) 1 d G U P E -1
H12F H 0.421656 0.530693 0.359748 0.054 Uiso 0.280(9) 1 calc R U P E -1
C124 C 0.4307(12) 0.5712(7) 0.4495(8) 0.049(6) Uiso 0.280(9) 1 d G U P E -1
H12G H 0.399608 0.608236 0.437450 0.058 Uiso 0.280(9) 1 calc R U P E -1
C125 C 0.4631(15) 0.5630(9) 0.5132(7) 0.064(7) Uiso 0.280(9) 1 d G U P E -1
H12H H 0.454193 0.594435 0.544747 0.077 Uiso 0.280(9) 1 calc R U P E -1
C126 C 0.5087(17) 0.5087(10) 0.5308(7) 0.062(7) Uiso 0.280(9) 1 d DG U P E -1
H12I H 0.530826 0.503088 0.574344 0.075 Uiso 0.280(9) 1 calc R U P E -1
C220 C 0.587(3) 0.4041(17) 0.5301(15) 0.142(15) Uiso 0.220(9) 1 d D U P E -2
H22B H 0.608958 0.404092 0.576264 0.214 Uiso 0.220(9) 1 calc R U P E -2
H22C H 0.532434 0.352258 0.506528 0.214 Uiso 0.220(9) 1 calc R U P E -2
H22D H 0.652028 0.417494 0.516858 0.214 Uiso 0.220(9) 1 calc R U P E -2
C221 C 0.5379(14) 0.4616(9) 0.5162(8) 0.050(7) Uiso 0.220(9) 1 d DG U P E -2
C222 C 0.4994(14) 0.4735(9) 0.4540(7) 0.026(6) Uiso 0.220(9) 1 d DG U P E -2
H22E H 0.504852 0.444144 0.419531 0.032 Uiso 0.220(9) 1 calc R U P E -2
C223 C 0.4529(15) 0.5283(11) 0.4422(8) 0.046(7) Uiso 0.220(9) 1 d G U P E -2
H22F H 0.426554 0.536501 0.399717 0.055 Uiso 0.220(9) 1 calc R U P E -2
C224 C 0.4449(17) 0.5713(10) 0.4927(11) 0.078(10) Uiso 0.220(9) 1 d G U P E -2
H22G H 0.413111 0.608778 0.484615 0.094 Uiso 0.220(9) 1 calc R U P E -2
C225 C 0.4834(18) 0.5594(11) 0.5549(9) 0.050(7) Uiso 0.220(9) 1 d G U P E -2
H22H H 0.477967 0.588700 0.589328 0.060 Uiso 0.220(9) 1 calc R U P E -2
C226 C 0.5299(16) 0.5045(11) 0.5666(7) 0.055(8) Uiso 0.220(9) 1 d DG U P E -2
H22I H 0.556266 0.496343 0.609144 0.066 Uiso 0.220(9) 1 calc R U P E -2
C130 C 1.187(2) 0.5221(18) 0.0434(12) 0.081(9) Uiso 0.279(11) 1 d D U P F -1
H13D H 1.207979 0.497791 0.011777 0.121 Uiso 0.279(11) 1 calc R U P F -1
H13E H 1.230871 0.578419 0.054175 0.121 Uiso 0.279(11) 1 calc R U P F -1
H13F H 1.200534 0.499873 0.082303 0.121 Uiso 0.279(11) 1 calc R U P F -1
C131 C 1.0761(9) 0.5084(13) 0.0182(7) 0.053(7) Uiso 0.279(11) 1 d DG U P F -1
C132 C 1.0244(14) 0.5365(13) 0.0533(6) 0.074(14) Uiso 0.279(11) 1 d DG U P F -1
H13G H 1.063311 0.561070 0.097095 0.089 Uiso 0.279(11) 1 calc R U P F -1
C133 C 0.9158(14) 0.5288(13) 0.0243(9) 0.062(7) Uiso 0.279(11) 1 d G U P F -1
H13H H 0.880480 0.548070 0.048264 0.075 Uiso 0.279(11) 1 calc R U P F -1
C134 C 0.8589(9) 0.4929(13) -0.0398(9) 0.069(8) Uiso 0.279(11) 1 d G U P F -1
H13I H 0.784625 0.487654 -0.059593 0.083 Uiso 0.279(11) 1 calc R U P F -1
C135 C 0.9105(13) 0.4648(10) -0.0748(6) 0.040(5) Uiso 0.279(11) 1 d G U P F -1
H13J H 0.871601 0.440237 -0.118619 0.047 Uiso 0.279(11) 1 calc R U P F -1
C136 C 1.0191(13) 0.4725(10) -0.0458(7) 0.028(5) Uiso 0.279(11) 1 d DG U P F -1
H13K H 1.054432 0.453235 -0.069789 0.034 Uiso 0.279(11) 1 calc R U P F -1
C230 C 1.157(3) 0.485(3) 0.0075(19) 0.107(14) Uiso 0.221(11) 1 d D U P F -2
H23A H 1.149330 0.454961 -0.032915 0.160 Uiso 0.221(11) 1 calc R U P F -2
H23B H 1.220613 0.534595 0.018536 0.160 Uiso 0.221(11) 1 calc R U P F -2
H23C H 1.169070 0.454775 0.041720 0.160 Uiso 0.221(11) 1 calc R U P F -2
C231 C 1.0617(16) 0.4976(16) 0.0007(12) 0.054(8) Uiso 0.221(11) 1 d DG U P F -2
C232 C 1.0543(17) 0.5388(17) 0.0524(10) 0.101(14) Uiso 0.221(11) 1 d DG U P F -2
H23D H 1.115434 0.559590 0.091424 0.121 Uiso 0.221(11) 1 calc R U P F -2
C233 C 0.957(2) 0.5494(18) 0.0469(10) 0.069(9) Uiso 0.221(11) 1 d G U P F -2
H23E H 0.952148 0.577563 0.082238 0.083 Uiso 0.221(11) 1 calc R U P F -2
C234 C 0.8677(16) 0.5190(19) -0.0102(13) 0.077(11) Uiso 0.221(11) 1 d G U P F -2
H23F H 0.801445 0.526286 -0.013902 0.092 Uiso 0.221(11) 1 calc R U P F -2
C235 C 0.8752(17) 0.4779(15) -0.0618(10) 0.066(8) Uiso 0.221(11) 1 d G U P F -2
H23G H 0.814026 0.457036 -0.100857 0.079 Uiso 0.221(11) 1 calc R U P F -2
C236 C 0.972(2) 0.4672(12) -0.0564(9) 0.026(9) Uiso 0.221(11) 1 d DG U P F -2
H23H H 0.977311 0.439062 -0.091672 0.031 Uiso 0.221(11) 1 calc R U P F -2
C140 C -0.148(3) -0.078(3) -0.0144(13) 0.133(11) Uiso 0.299(12) 1 d D U P G -1
H14D H -0.184853 -0.087929 -0.060885 0.200 Uiso 0.299(12) 1 calc R U P G -1
H14E H -0.145226 -0.127060 -0.001437 0.200 Uiso 0.299(12) 1 calc R U P G -1
H14F H -0.188613 -0.059587 0.007570 0.200 Uiso 0.299(12) 1 calc R U P G -1
C141 C -0.0456(14) -0.0254(10) 0.0014(6) 0.053(6) Uiso 0.299(12) 1 d DG U P G -1
C142 C 0.0220(16) -0.0032(11) 0.0655(6) 0.066(7) Uiso 0.299(12) 1 d DG U P G -1
H14G H -0.004309 -0.027246 0.097088 0.079 Uiso 0.299(12) 1 calc R U P G -1
C143 C 0.1283(15) 0.0543(12) 0.0835(5) 0.065(6) Uiso 0.299(12) 1 d G U P G -1
H14H H 0.174515 0.069541 0.127350 0.078 Uiso 0.299(12) 1 calc R U P G -1
C144 C 0.1668(13) 0.0896(11) 0.0374(8) 0.080(8) Uiso 0.299(12) 1 d G U P G -1
H14I H 0.239426 0.128877 0.049645 0.095 Uiso 0.299(12) 1 calc R U P G -1
C145 C 0.0992(15) 0.0673(11) -0.0268(7) 0.058(6) Uiso 0.299(12) 1 d G U P G -1
H14J H 0.125514 0.091426 -0.058322 0.070 Uiso 0.299(12) 1 calc R U P G -1
C146 C -0.0071(15) 0.0098(10) -0.0448(5) 0.046(5) Uiso 0.299(12) 1 d DG U P G -1
H14K H -0.053311 -0.005360 -0.088585 0.055 Uiso 0.299(12) 1 calc R U P G -1
C240 C -0.201(4) -0.102(4) -0.0147(19) 0.160(17) Uiso 0.201(12) 1 d D U P G -2
H24B H -0.237757 -0.109465 -0.061130 0.239 Uiso 0.201(12) 1 calc R U P G -2
H24C H -0.206015 -0.151902 -0.002525 0.239 Uiso 0.201(12) 1 calc R U P G -2
H24D H -0.236908 -0.078284 0.007866 0.239 Uiso 0.201(12) 1 calc R U P G -2
C241 C -0.0956(17) -0.0546(13) 0.0010(10) 0.094(11) Uiso 0.201(12) 1 d DG U P G
-2
C242 C -0.027(2) -0.0353(16) 0.0649(9) 0.045(8) Uiso 0.201(12) 1 d DG U P G -2
H24E H -0.054511 -0.059481 0.096164 0.054 Uiso 0.201(12) 1 calc R U P G -2
C243 C 0.081(2) 0.0193(17) 0.0831(7) 0.088(10) Uiso 0.201(12) 1 d G U P G -2
H24F H 0.127707 0.032458 0.126795 0.106 Uiso 0.201(12) 1 calc R U P G -2
C244 C 0.1209(17) 0.0547(15) 0.0374(11) 0.076(10) Uiso 0.201(12) 1 d G U P G -2
H24G H 0.194837 0.091988 0.049843 0.091 Uiso 0.201(12) 1 calc R U P G -2
C245 C 0.0525(19) 0.0354(14) -0.0265(9) 0.043(7) Uiso 0.201(12) 1 d G U P G -2
H24H H 0.079749 0.059580 -0.057739 0.051 Uiso 0.201(12) 1 calc R U P G -2
C246 C -0.0557(18) -0.0192(14) -0.0447(7) 0.041(8) Uiso 0.201(12) 1 d DG U P G
-2
H24I H -0.102469 -0.032359 -0.088370 0.049 Uiso 0.201(12) 1 calc R U P G -2
C150 C 0.930(3) 0.020(2) 0.5861(16) 0.117(14) Uiso 0.276(12) 1 d D . P H -1
H15B H 0.992954 0.047233 0.625592 0.176 Uiso 0.276(12) 1 calc R U P H -1
H15C H 0.883560 0.050130 0.576113 0.176 Uiso 0.276(12) 1 calc R U P H -1
H15D H 0.885998 -0.031650 0.591880 0.176 Uiso 0.276(12) 1 calc R U P H -1
C151 C 0.9749(16) 0.0102(13) 0.5270(8) 0.049(6) Uiso 0.276(12) 1 d DG U P H -1
C152 C 0.8984(11) -0.0272(11) 0.4661(10) 0.050(9) Uiso 0.276(12) 1 d DG U P H -1
H15E H 0.822055 -0.038721 0.457695 0.060 Uiso 0.276(12) 1 calc R U P H -1
C153 C 0.9337(18) -0.0477(13) 0.4177(7) 0.088(8) Uiso 0.276(12) 1 d G U P H -1
H15F H 0.881501 -0.073207 0.376144 0.106 Uiso 0.276(12) 1 calc R U P H -1
C154 C 1.045(2) -0.0308(14) 0.4301(9) 0.080(8) Uiso 0.276(12) 1 d G U P H -1
H15G H 1.069613 -0.044792 0.396959 0.096 Uiso 0.276(12) 1 calc R U P H -1
C155 C 1.1219(13) 0.0066(13) 0.4909(11) 0.070(7) Uiso 0.276(12) 1 d G U P H -1
H15H H 1.198281 0.018108 0.499325 0.084 Uiso 0.276(12) 1 calc R U P H -1
C156 C 1.0866(14) 0.0271(13) 0.5393(8) 0.067(12) Uiso 0.276(12) 1 d DG U P H -1
H15I H 1.138836 0.052594 0.580877 0.080 Uiso 0.276(12) 1 calc R U P H -1
C250 C 0.855(3) -0.015(3) 0.542(2) 0.101(15) Uiso 0.224(12) 1 d D . P H -2
H25D H 0.895054 0.006269 0.587785 0.152 Uiso 0.224(12) 1 calc R U P H -2
H25E H 0.815708 0.016984 0.523096 0.152 Uiso 0.224(12) 1 calc R U P H -2
H25F H 0.800637 -0.068621 0.536727 0.152 Uiso 0.224(12) 1 calc R U P H -2
C251 C 0.9420(16) -0.0173(17) 0.5057(11) 0.094(10) Uiso 0.224(12) 1 d DG U P H
-2
C252 C 0.9051(15) -0.0457(16) 0.4402(11) 0.064(8) Uiso 0.224(12) 1 d DG U P H -2
H25G H 0.828039 -0.068336 0.416402 0.076 Uiso 0.224(12) 1 calc R U P H -2
C253 C 0.981(3) -0.0409(16) 0.4094(7) 0.087(9) Uiso 0.224(12) 1 d G U P H -2
H25H H 0.955811 -0.060308 0.364630 0.104 Uiso 0.224(12) 1 calc R U P H -2
C254 C 1.094(2) -0.0077(18) 0.4442(12) 0.055(8) Uiso 0.224(12) 1 d G U P H -2
H25I H 1.145683 -0.004462 0.423215 0.066 Uiso 0.224(12) 1 calc R U P H -2
C255 C 1.1307(12) 0.0207(17) 0.5098(12) 0.078(10) Uiso 0.224(12) 1 d G U P H -2
H25J H 1.207785 0.043356 0.533572 0.094 Uiso 0.224(12) 1 calc R U P H -2
C256 C 1.0548(19) 0.0159(15) 0.5405(7) 0.043(7) Uiso 0.224(12) 1 d DG U P H -2
H25K H 1.080014 0.035328 0.585346 0.051 Uiso 0.224(12) 1 calc R U P H -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'
Mg Mg 0.0486 0.0363 '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'
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
C81' Mg1 N3 109.2(3) . . ?
C81' Mg1 N1 144.6(3) . . ?
N3 Mg1 N1 91.10(18) . . ?
C81' Mg1 N31 105.1(3) . . ?
N3 Mg1 N31 100.74(18) . . ?
N1 Mg1 N31 98.91(18) . . ?
N3 Mg1 C81 119.6(2) . . ?
N1 Mg1 C81 121.6(3) . . ?
N31 Mg1 C81 119.3(3) . . ?
C82 Mg2 N41 146.7(3) . . ?
C82 Mg2 N43 110.5(3) . . ?
N41 Mg2 N43 90.81(18) . . ?
C82 Mg2 N71 101.0(3) . . ?
N41 Mg2 N71 99.88(19) . . ?
N43 Mg2 N71 100.32(19) . . ?
N41 Mg2 C82' 122.9(3) . . ?
N43 Mg2 C82' 119.3(3) . . ?
C1 N1 C6 116.4(4) . . ?
C1 N1 Mg1 122.5(4) . . ?
C6 N1 Mg1 121.0(3) . . ?
N1 C1 C2 124.6(5) . . ?
N1 C1 C4 119.6(5) . . ?
C2 C1 C4 115.7(5) . . ?
C3 C2 C1 130.6(5) . . ?
N3 C3 C2 124.5(5) . . ?
N3 C3 C5 122.2(5) . . ?
C2 C3 C5 113.2(5) . . ?
C3 N3 C18 116.4(4) . . ?
C3 N3 Mg1 122.7(4) . . ?
C18 N3 Mg1 120.9(3) . . ?
C7 C6 C11 121.3(5) . . ?
C7 C6 N1 118.2(5) . . ?
C11 C6 N1 120.5(5) . . ?
C6 C7 C8 116.6(6) . . ?
C6 C7 C12 121.3(6) . . ?
C8 C7 C12 122.1(6) . . ?
C9 C8 C7 121.9(7) . . ?
C8 C9 C10 120.6(7) . . ?
C9 C10 C11 121.4(7) . . ?
C10 C11 C6 118.0(6) . . ?
C10 C11 C15 119.0(6) . . ?
C6 C11 C15 123.0(5) . . ?
C7 C12 C13 111.6(6) . . ?
C7 C12 C14 111.5(6) . . ?
C13 C12 C14 109.0(7) . . ?
C11 C15 C17 113.5(5) . . ?
C11 C15 C16 109.8(5) . . ?
C17 C15 C16 109.4(5) . . ?
C19 C18 N3 120.2(5) . . ?
C19 C18 C23 120.6(5) . . ?
N3 C18 C23 119.1(5) . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 C24 122.4(5) . . ?
C20 C19 C24 118.5(6) . . ?
C21 C20 C19 119.3(6) . . ?
C22 C21 C20 121.6(7) . . ?
C21 C22 C23 121.0(7) . . ?
C22 C23 C18 118.3(6) . . ?
C22 C23 C27 121.0(6) . . ?
C18 C23 C27 120.6(5) . . ?
C19 C24 C25 115.1(6) . . ?
C19 C24 C26 113.9(6) . . ?
C25 C24 C26 107.4(7) . . ?
C28 C27 C23 110.4(6) . . ?
C28 C27 C29 109.9(6) . . ?
C23 C27 C29 111.3(6) . . ?
C32 N31 C36 114.1(5) . . ?
C32 N31 Mg1 120.9(4) . . ?
C36 N31 Mg1 124.9(4) . . ?
N31 C32 C33 124.5(5) . . ?
C32 C33 C34 120.7(5) . . ?
N37 C34 C33 123.2(5) . . ?
N37 C34 C35 120.6(6) . . ?
C33 C34 C35 116.2(5) . . ?
C36 C35 C34 117.0(5) . . ?
N31 C36 C35 127.5(5) . . ?
C34 N37 C39 122.2(5) . . ?
C34 N37 C38 120.0(6) . . ?
C39 N37 C38 117.2(5) . . ?
C41 N41 C46 115.5(4) . . ?
C41 N41 Mg2 122.2(3) . . ?
C46 N41 Mg2 122.2(3) . . ?
N41 C41 C42 124.1(5) . . ?
N41 C41 C44 119.6(5) . . ?
C42 C41 C44 116.4(5) . . ?
C43 C42 C41 131.8(5) . . ?
N43 C43 C42 123.2(5) . . ?
N43 C43 C45 119.5(6) . . ?
C42 C43 C45 117.3(6) . . ?
C43 N43 C58' 117.6(11) . . ?
C43 N43 C58 118.6(5) . . ?
C43 N43 Mg2 123.0(4) . . ?
C58' N43 Mg2 119.0(10) . . ?
C58 N43 Mg2 118.0(5) . . ?
C51 C46 C47 122.0(5) . . ?
C51 C46 N41 121.9(5) . . ?
C47 C46 N41 116.0(6) . . ?
C48 C47 C46 115.9(7) . . ?
C48 C47 C52 121.8(7) . . ?
C46 C47 C52 122.1(6) . . ?
C49 C48 C47 121.8(7) . . ?
C48 C49 C50 121.1(7) . . ?
C49 C50 C51 120.2(7) . . ?
C46 C51 C50 118.6(6) . . ?
C46 C51 C55 123.4(5) . . ?
C50 C51 C55 117.9(6) . . ?
C53 C52 C47 112.3(6) . . ?
C53 C52 C54 108.6(6) . . ?
C47 C52 C54 113.7(6) . . ?
C57 C55 C51 112.0(5) . . ?
C57 C55 C56 111.1(6) . . ?
C51 C55 C56 112.9(6) . . ?
C59 C58 C63 120.0 . . ?
C59 C58 N43 124.1(5) . . ?
C63 C58 N43 115.9(5) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C64 123.7(6) . . ?
C60 C59 C64 116.1(7) . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 C67 120.1(5) . . ?
C58 C63 C67 119.9(5) . . ?
C59 C64 C65 110.2(10) . . ?
C59 C64 C66 112.7(11) . . ?
C65 C64 C66 112.2(10) . . ?
C69 C67 C63 111.1(10) . . ?
C69 C67 C68 108.3(9) . . ?
C63 C67 C68 115.8(9) . . ?
C59' C58' C63' 120.0 . . ?
C59' C58' N43 116.9(10) . . ?
C63' C58' N43 123.0(10) . . ?
C60' C59' C58' 120.0 . . ?
C60' C59' C64' 119.2(12) . . ?
C58' C59' C64' 120.7(12) . . ?
C61' C60' C59' 120.0 . . ?
C60' C61' C62' 120.0 . . ?
C61' C62' C63' 120.0 . . ?
C62' C63' C58' 120.0 . . ?
C62' C63' C67' 122.6(12) . . ?
C58' C63' C67' 117.1(12) . . ?
C59' C64' C66' 115.1(18) . . ?
C59' C64' C65' 111.2(18) . . ?
C66' C64' C65' 110.9(15) . . ?
C68' C67' C69' 110.3(14) . . ?
C68' C67' C63' 115.2(17) . . ?
C69' C67' C63' 112.5(17) . . ?
C76 N71 C72 116.6(5) . . ?
C76 N71 Mg2 123.2(4) . . ?
C72 N71 Mg2 120.2(4) . . ?
N71 C72 C73 125.4(6) . . ?
C72 C73 C74 117.7(6) . . ?
C75 C74 N77 123.0(6) . . ?
C75 C74 C73 116.3(6) . . ?
N77 C74 C73 120.6(6) . . ?
C74 C75 C76 121.9(6) . . ?
N71 C76 C75 122.1(6) . . ?
C74 N77 C78 120.8(6) . . ?
C74 N77 C79 119.1(6) . . ?
C78 N77 C79 119.6(6) . . ?
C83 C81 C82 61.3(5) . . ?
C83 C81 Mg1 124.9(6) . . ?
C82 C81 Mg1 140.5(6) . . ?
C83 C82 C81 56.9(5) . . ?
C83 C82 Mg2 136.5(7) . . ?
C81 C82 Mg2 150.7(6) . . ?
C81 C83 C84 118.7(7) . . ?
C81 C83 C90 115.3(7) . . ?
C84 C83 C90 115.3(6) . . ?
C81 C83 C82 61.8(5) . . ?
C84 C83 C82 120.9(7) . . ?
C90 C83 C82 114.4(7) . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C83 118.4(5) . . ?
C89 C84 C83 121.6(5) . . ?
C84 C85 C86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C84 120.0 . . ?
C83' C81' C82' 61.9(6) . . ?
C83' C81' Mg1 136.7(8) . . ?
C82' C81' Mg1 144.9(7) . . ?
C83' C82' C81' 56.1(6) . . ?
C83' C82' Mg2 127.0(7) . . ?
C81' C82' Mg2 144.5(8) . . ?
C81' C83' C90' 118.2(9) . . ?
C81' C83' C84' 117.9(9) . . ?
C90' C83' C84' 115.4(8) . . ?
C81' C83' C82' 62.1(6) . . ?
C90' C83' C82' 115.9(9) . . ?
C84' C83' C82' 116.9(9) . . ?
C85' C84' C89' 120.0 . . ?
C85' C84' C83' 116.8(7) . . ?
C89' C84' C83' 122.9(7) . . ?
C86' C85' C84' 120.0 . . ?
C85' C86' C87' 120.0 . . ?
C88' C87' C86' 120.0 . . ?
C87' C88' C89' 120.0 . . ?
C88' C89' C84' 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C100 119.8(7) . . ?
C106 C101 C100 120.0(7) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C101 120.0 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C200 119.3(10) . . ?
C206 C201 C200 116.9(10) . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C116 C111 C112 115.6(8) . . ?
C116 C111 C110 122.9(9) . . ?
C112 C111 C110 121.2(8) . . ?
C111 C112 C113 122.5(8) . . ?
C114 C113 C112 118.0(8) . . ?
C115 C114 C113 120.5(9) . . ?
C114 C115 C116 120.3(10) . . ?
C111 C116 C115 122.9(9) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C120 118.5(8) . . ?
C126 C121 C120 121.4(8) . . ?
C121 C122 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C123 C124 C125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 C220 121.3(8) . . ?
C226 C221 C220 118.7(8) . . ?
C223 C222 C221 120.0 . . ?
C224 C223 C222 120.0 . . ?
C223 C224 C225 120.0 . . ?
C226 C225 C224 120.0 . . ?
C225 C226 C221 120.0 . . ?
C130 C131 C132 121.4(8) . . ?
C130 C131 C136 118.2(8) . . ?
C132 C131 C136 120.0 . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C131 120.0 . . ?
C230 C231 C232 119.6(9) . . ?
C230 C231 C236 120.4(9) . . ?
C232 C231 C236 120.0 . . ?
C231 C232 C233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C233 C234 C235 120.0 . . ?
C236 C235 C234 120.0 . . ?
C235 C236 C231 120.0 . . ?
C140 C141 C142 119.0(8) . . ?
C140 C141 C146 121.0(8) . . ?
C142 C141 C146 120.0 . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C145 C146 C141 120.0 . . ?
C240 C241 C242 119.3(9) . . ?
C240 C241 C246 120.5(9) . . ?
C242 C241 C246 120.0 . . ?
C241 C242 C243 120.0 . . ?
C244 C243 C242 120.0 . . ?
C243 C244 C245 120.0 . . ?
C246 C245 C244 120.0 . . ?
C245 C246 C241 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C150 118.9(8) . . ?
C156 C151 C150 120.2(8) . . ?
C153 C152 C151 120.0 . . ?
C152 C153 C154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C156 C155 C154 120.0 . . ?
C155 C156 C151 120.0 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 C250 120.8(8) . . ?
C256 C251 C250 119.0(8) . . ?
C253 C252 C251 120.0 . . ?
C252 C253 C254 120.0 . . ?
C255 C254 C253 120.0 . . ?
C254 C255 C256 120.0 . . ?
C255 C256 C251 120.0 . . ?
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 C81' 2.074(9) . ?
Mg1 N3 2.098(4) . ?
Mg1 N1 2.106(4) . ?
Mg1 N31 2.118(5) . ?
Mg1 C81 2.200(9) . ?
Mg2 C82 2.017(9) . ?
Mg2 N41 2.093(5) . ?
Mg2 N43 2.105(4) . ?
Mg2 N71 2.136(5) . ?
Mg2 C82' 2.152(11) . ?
N1 C1 1.316(6) . ?
N1 C6 1.441(6) . ?
C1 C2 1.408(7) . ?
C1 C4 1.502(7) . ?
C2 C3 1.386(8) . ?
C3 N3 1.323(6) . ?
C3 C5 1.520(7) . ?
N3 C18 1.417(7) . ?
C6 C7 1.397(8) . ?
C6 C11 1.415(8) . ?
C7 C8 1.433(9) . ?
C7 C12 1.509(9) . ?
C8 C9 1.341(10) . ?
C9 C10 1.367(9) . ?
C10 C11 1.393(8) . ?
C11 C15 1.509(8) . ?
C12 C13 1.530(10) . ?
C12 C14 1.567(9) . ?
C15 C17 1.530(9) . ?
C15 C16 1.539(8) . ?
C18 C19 1.394(8) . ?
C18 C23 1.423(8) . ?
C19 C20 1.410(8) . ?
C19 C24 1.505(9) . ?
C20 C21 1.391(10) . ?
C21 C22 1.360(10) . ?
C22 C23 1.392(9) . ?
C23 C27 1.542(9) . ?
C24 C25 1.516(9) . ?
C24 C26 1.550(10) . ?
C27 C28 1.465(9) . ?
C27 C29 1.564(8) . ?
N31 C32 1.344(6) . ?
N31 C36 1.350(6) . ?
C32 C33 1.363(7) . ?
C33 C34 1.390(8) . ?
C34 N37 1.338(7) . ?
C34 C35 1.444(8) . ?
C35 C36 1.352(7) . ?
N37 C39 1.456(8) . ?
N37 C38 1.457(8) . ?
N41 C41 1.344(6) . ?
N41 C46 1.464(7) . ?
C41 C42 1.383(8) . ?
C41 C44 1.535(8) . ?
C42 C43 1.382(8) . ?
C43 N43 1.330(7) . ?
C43 C45 1.519(8) . ?
N43 C58' 1.393(11) . ?
N43 C58 1.502(7) . ?
C46 C51 1.360(8) . ?
C46 C47 1.418(8) . ?
C47 C48 1.401(10) . ?
C47 C52 1.512(9) . ?
C48 C49 1.338(10) . ?
C49 C50 1.362(9) . ?
C50 C51 1.393(8) . ?
C51 C55 1.495(8) . ?
C52 C53 1.487(9) . ?
C52 C54 1.525(9) . ?
C55 C57 1.486(9) . ?
C55 C56 1.539(9) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 C64 1.488(11) . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C67 1.555(12) . ?
C64 C65 1.525(11) . ?
C64 C66 1.527(13) . ?
C67 C69 1.522(12) . ?
C67 C68 1.564(11) . ?
C58' C59' 1.3900 . ?
C58' C63' 1.3900 . ?
C59' C60' 1.3900 . ?
C59' C64' 1.505(16) . ?
C60' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C67' 1.551(16) . ?
C64' C66' 1.528(16) . ?
C64' C65' 1.540(16) . ?
C67' C68' 1.525(15) . ?
C67' C69' 1.526(16) . ?
N71 C76 1.312(7) . ?
N71 C72 1.337(7) . ?
C72 C73 1.361(8) . ?
C73 C74 1.404(8) . ?
C74 C75 1.361(8) . ?
C74 N77 1.366(8) . ?
C75 C76 1.375(8) . ?
N77 C78 1.411(9) . ?
N77 C79 1.428(9) . ?
C81 C83 1.494(10) . ?
C81 C82 1.570(10) . ?
C82 C83 1.563(10) . ?
C83 C84 1.516(8) . ?
C83 C90 1.523(10) . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C81' C83' 1.483(11) . ?
C81' C82' 1.578(11) . ?
C82' C83' 1.575(12) . ?
C83' C90' 1.490(11) . ?
C83' C84' 1.531(10) . ?
C84' C85' 1.3900 . ?
C84' C89' 1.3900 . ?
C85' C86' 1.3900 . ?
C86' C87' 1.3900 . ?
C87' C88' 1.3900 . ?
C88' C89' 1.3900 . ?
C100 C101 1.404(12) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C200 C201 1.430(17) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C110 C111 1.447(11) . ?
C111 C116 1.359(11) . ?
C111 C112 1.370(10) . ?
C112 C113 1.389(11) . ?
C113 C114 1.371(11) . ?
C114 C115 1.321(11) . ?
C115 C116 1.365(12) . ?
C120 C121 1.46(2) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C220 C221 1.46(3) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
C130 C131 1.38(2) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C230 C231 1.39(3) . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C234 C235 1.3900 . ?
C235 C236 1.3900 . ?
C140 C141 1.32(4) . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C240 C241 1.32(4) . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
C150 C151 1.64(3) . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C250 C251 1.64(3) . ?
C251 C252 1.3900 . ?
C251 C256 1.3900 . ?
C252 C253 1.3900 . ?
C253 C254 1.3900 . ?
C254 C255 1.3900 . ?
C255 C256 1.3900 . ?
