#------------------------------------------------------------------------------
#$Date: 2021-10-29 00:05:30 +0200 (Fri 29 de Oct de 2021) $
#$Revision: 270101 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129157.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_7129157
loop_
_publ_author_name
'Hinz, Alexander'
'Müller, Maximilian P.'
_publ_section_title
;
 Attempted Reduction of a Carbazolyl-Diiodoalane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05557G
_journal_year                    2021
_chemical_formula_moiety         'C142 H186 Al2 I4 Mg2 N6, 4 (C7 H8)'
_chemical_formula_sum            'C170 H218 Al2 I4 Mg2 N6'
_chemical_formula_weight         2955.67
_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
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.157(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.510(3)
_cell_length_b                   16.0909(13)
_cell_length_c                   32.981(4)
_cell_measurement_reflns_used    44309
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      61.45
_cell_measurement_theta_min      2.53
_cell_volume                     16065(3)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      ' 1311 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95988
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.500
_diffrn_reflns_theta_min         2.528
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    4.444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.122
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         32730
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1086P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17863
_reflns_number_total             32730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05557g2.cif
_cod_data_source_block           (RAlI2)2(BDIMg)2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129157
_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   0.575
_shelx_estimated_absorpt_t_max   0.665
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
I1 I 0.16116(2) 0.49670(2) 0.46121(2) 0.04593(12) Uani 1 1 d . . . . .
I2 I 0.20573(2) 0.72288(3) 0.43330(2) 0.04573(12) Uani 1 1 d . . . . .
I3 I 0.29991(2) 0.95050(3) 0.32829(2) 0.05458(13) Uani 1 1 d . . . . .
I4 I 0.42845(2) 0.97600(3) 0.37174(2) 0.05919(14) Uani 1 1 d . . . . .
Al1 Al 0.13467(5) 0.63144(10) 0.42764(5) 0.0314(4) Uani 1 1 d . . . . .
Al2 Al 0.37846(6) 0.95629(10) 0.30622(6) 0.0389(4) Uani 1 1 d . . . . .
Mg1 Mg 0.21694(7) 0.70349(12) 0.34698(6) 0.0424(5) Uani 1 1 d . . . . .
Mg2 Mg 0.29477(7) 0.76814(13) 0.31892(7) 0.0455(5) Uani 1 1 d . . . . .
N1 N 0.08810(14) 0.6805(3) 0.45097(13) 0.0287(10) Uani 1 1 d . . . . .
N2 N 0.19149(17) 0.5803(3) 0.34335(15) 0.0425(12) Uani 1 1 d . . . . .
N3 N 0.14989(16) 0.7437(3) 0.33442(14) 0.0362(11) Uani 1 1 d . . . . .
N4 N 0.31543(17) 0.7817(3) 0.25937(15) 0.0394(11) Uani 1 1 d . . . . .
N5 N 0.36255(16) 0.7454(3) 0.33980(15) 0.0398(12) Uani 1 1 d . . . . .
N6 N 0.38396(16) 1.0329(3) 0.26432(15) 0.0380(11) Uani 1 1 d . . . . .
C1 C 0.04749(17) 0.6939(3) 0.42654(16) 0.0287(12) Uani 1 1 d . . . . .
C2 C 0.02021(18) 0.6369(3) 0.40254(16) 0.0322(12) Uani 1 1 d . . . . .
C3 C -0.01705(18) 0.6717(3) 0.37900(17) 0.0320(12) Uani 1 1 d . . . . .
H3 H -0.035729 0.634988 0.362169 0.038 Uiso 1 1 calc R U . . .
C4 C -0.02877(18) 0.7560(3) 0.37841(16) 0.0324(12) Uani 1 1 d . . . . .
C5 C -0.00230(18) 0.8094(3) 0.40412(16) 0.0294(12) Uani 1 1 d . . . . .
H5 H -0.009305 0.866843 0.404979 0.035 Uiso 1 1 calc R U . . .
C6 C 0.03416(18) 0.7784(3) 0.42834(15) 0.0292(12) Uani 1 1 d . . . . .
C7 C 0.06731(18) 0.8189(3) 0.45715(16) 0.0303(12) Uani 1 1 d . . . . .
C8 C 0.07077(18) 0.9020(3) 0.47030(16) 0.0300(12) Uani 1 1 d . . . . .
H8 H 0.049539 0.941863 0.459374 0.036 Uiso 1 1 calc R U . . .
C9 C 0.10511(18) 0.9252(3) 0.49909(17) 0.0329(12) Uani 1 1 d . . . . .
C10 C 0.13393(18) 0.8604(3) 0.51574(17) 0.0316(12) Uani 1 1 d . . . . .
H10 H 0.157269 0.874883 0.536334 0.038 Uiso 1 1 calc R U . . .
C11 C 0.13017(18) 0.7779(3) 0.50396(17) 0.0318(12) Uani 1 1 d . . . . .
C12 C 0.09668(18) 0.7578(3) 0.47185(16) 0.0309(12) Uani 1 1 d . . . . .
C13 C 0.02598(18) 0.5453(3) 0.39868(17) 0.0323(12) Uani 1 1 d . . . . .
C14 C 0.03542(17) 0.4916(3) 0.43228(18) 0.0338(13) Uani 1 1 d . . . . .
H14 H 0.043143 0.514776 0.458701 0.041 Uiso 1 1 calc R U . . .
C15 C 0.03384(18) 0.4078(3) 0.42809(17) 0.0325(12) Uani 1 1 d . . . . .
C16 C 0.02452(19) 0.3738(3) 0.38927(19) 0.0384(14) Uani 1 1 d . . . . .
H16 H 0.023689 0.315050 0.386456 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0164(2) 0.4221(4) 0.35473(18) 0.0390(14) Uani 1 1 d . . . . .
C18 C 0.01720(19) 0.5079(3) 0.36040(17) 0.0359(13) Uani 1 1 d . . . . .
H18 H 0.011466 0.542564 0.337038 0.043 Uiso 1 1 calc R U . . .
C19 C 0.04065(19) 0.3461(3) 0.46539(18) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.0503(2) 0.3927(4) 0.50546(19) 0.0453(15) Uani 1 1 d . . . . .
H20A H 0.078656 0.421738 0.506201 0.068 Uiso 1 1 calc R U . . .
H20B H 0.051850 0.353204 0.528233 0.068 Uiso 1 1 calc R U . . .
H20C H 0.026802 0.433121 0.507864 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0798(2) 0.2878(4) 0.4601(2) 0.0586(19) Uani 1 1 d . . . . .
H21A H 0.073667 0.257798 0.434125 0.088 Uiso 1 1 calc R U . . .
H21B H 0.083642 0.247900 0.482680 0.088 Uiso 1 1 calc R U . . .
H21C H 0.106767 0.320750 0.460034 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0014(2) 0.2944(4) 0.4668(2) 0.0595(19) Uani 1 1 d . . . . .
H22A H -0.025929 0.331175 0.471356 0.089 Uiso 1 1 calc R U . . .
H22B H 0.003454 0.253955 0.489156 0.089 Uiso 1 1 calc R U . . .
H22C H -0.008649 0.264900 0.440830 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0049(3) 0.3816(4) 0.3134(2) 0.0530(18) Uani 1 1 d . . . . .
C24 C 0.0394(3) 0.3147(5) 0.3056(2) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.030987 0.289272 0.278733 0.098 Uiso 1 1 calc R U . . .
H24B H 0.040425 0.271844 0.326800 0.098 Uiso 1 1 calc R U . . .
H24C H 0.068544 0.340572 0.306293 0.098 Uiso 1 1 calc R U . . .
C25 C -0.0399(3) 0.3376(5) 0.3133(2) 0.072(2) Uani 1 1 d . . . . .
H25A H -0.047066 0.307118 0.287584 0.109 Uiso 1 1 calc R U . . .
H25B H -0.062937 0.378951 0.315987 0.109 Uiso 1 1 calc R U . . .
H25C H -0.038255 0.298583 0.336261 0.109 Uiso 1 1 calc R U . . .
C26 C 0.0028(4) 0.4439(5) 0.2787(2) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.003960 0.414454 0.252848 0.143 Uiso 1 1 calc R U . . .
H26B H 0.027818 0.482256 0.283538 0.143 Uiso 1 1 calc R U . . .
H26C H -0.024918 0.475324 0.277268 0.143 Uiso 1 1 calc R U . . .
C27 C -0.06739(19) 0.7903(3) 0.34970(18) 0.0363(13) Uani 1 1 d . . . . .
C28 C -0.0897(2) 0.7233(4) 0.3211(2) 0.0592(19) Uani 1 1 d . . . . .
H28A H -0.116579 0.746200 0.305702 0.089 Uiso 1 1 calc R U . . .
H28B H -0.097451 0.675669 0.337267 0.089 Uiso 1 1 calc R U . . .
H28C H -0.069399 0.705414 0.302017 0.089 Uiso 1 1 calc R U . . .
C29 C -0.1013(2) 0.8280(5) 0.3744(2) 0.070(2) Uani 1 1 d . . . . .
H29A H -0.126830 0.847336 0.355815 0.105 Uiso 1 1 calc R U . . .
H29B H -0.088024 0.875068 0.390333 0.105 Uiso 1 1 calc R U . . .
H29C H -0.110822 0.785970 0.392905 0.105 Uiso 1 1 calc R U . . .
C30 C -0.0502(3) 0.8572(5) 0.3221(3) 0.076(3) Uani 1 1 d . . . . .
H30A H -0.025993 0.834153 0.308654 0.114 Uiso 1 1 calc R U . . .
H30B H -0.039522 0.905234 0.338680 0.114 Uiso 1 1 calc R U . . .
H30C H -0.074244 0.874621 0.301276 0.114 Uiso 1 1 calc R U . . .
C31 C 0.1119(2) 1.0171(3) 0.51127(18) 0.0383(14) Uani 1 1 d . . . . .
C32 C 0.0682(2) 1.0544(4) 0.5208(2) 0.0458(15) Uani 1 1 d . . . . .
H32A H 0.045985 1.049276 0.496759 0.069 Uiso 1 1 calc R U . . .
H32B H 0.072530 1.113256 0.527862 0.069 Uiso 1 1 calc R U . . .
H32C H 0.058105 1.024664 0.543834 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1463(2) 1.0283(4) 0.5490(2) 0.0522(18) Uani 1 1 d . . . . .
H33A H 0.174624 1.005300 0.543419 0.078 Uiso 1 1 calc R U . . .
H33B H 0.136337 0.999267 0.572335 0.078 Uiso 1 1 calc R U . . .
H33C H 0.149760 1.087655 0.555359 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1281(2) 1.0638(4) 0.4752(2) 0.0524(17) Uani 1 1 d . . . . .
H34A H 0.107227 1.054921 0.450480 0.079 Uiso 1 1 calc R U . . .
H34B H 0.157270 1.042926 0.470752 0.079 Uiso 1 1 calc R U . . .
H34C H 0.130054 1.123375 0.481396 0.079 Uiso 1 1 calc R U . . .
C35 C 0.15707(18) 0.7138(3) 0.52861(16) 0.0310(12) Uani 1 1 d . . . . .
C36 C 0.20245(19) 0.7199(4) 0.53779(17) 0.0360(13) Uani 1 1 d . . . . .
H36 H 0.217817 0.764548 0.527103 0.043 Uiso 1 1 calc R U . . .
C37 C 0.22607(19) 0.6595(4) 0.56309(18) 0.0385(14) Uani 1 1 d . . . . .
C38 C 0.2018(2) 0.5978(4) 0.58018(18) 0.0406(14) Uani 1 1 d . . . . .
H38 H 0.217321 0.557244 0.597314 0.049 Uiso 1 1 calc R U . . .
C39 C 0.15585(19) 0.5931(3) 0.57319(16) 0.0347(13) Uani 1 1 d . . . . .
C40 C 0.13389(19) 0.6510(3) 0.54639(16) 0.0348(13) Uani 1 1 d . . . . .
H40 H 0.102695 0.647895 0.540096 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2767(2) 0.6630(4) 0.5704(2) 0.0466(16) Uani 1 1 d . . . . .
C42 C 0.2938(2) 0.6443(5) 0.5303(2) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.279294 0.594137 0.518239 0.098 Uiso 1 1 calc R U . . .
H42B H 0.325754 0.635328 0.535087 0.098 Uiso 1 1 calc R U . . .
H42C H 0.287271 0.691225 0.511598 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2920(2) 0.7499(5) 0.5850(3) 0.065(2) Uani 1 1 d . . . . .
H43A H 0.281377 0.791038 0.564166 0.097 Uiso 1 1 calc R U . . .
H43B H 0.324349 0.751466 0.589760 0.097 Uiso 1 1 calc R U . . .
H43C H 0.280042 0.762869 0.610532 0.097 Uiso 1 1 calc R U . . .
C44 C 0.2957(2) 0.5991(5) 0.6020(2) 0.0588(19) Uani 1 1 d . . . . .
H44A H 0.288869 0.542969 0.591537 0.088 Uiso 1 1 calc R U . . .
H44B H 0.282673 0.607280 0.627396 0.088 Uiso 1 1 calc R U . . .
H44C H 0.327842 0.605999 0.607397 0.088 Uiso 1 1 calc R U . . .
C45 C 0.1310(2) 0.5252(4) 0.59411(19) 0.0458(16) Uani 1 1 d . . . . .
C46 C 0.0818(2) 0.5340(4) 0.5850(2) 0.0492(16) Uani 1 1 d . . . . .
H46A H 0.072421 0.585892 0.596859 0.074 Uiso 1 1 calc R U . . .
H46B H 0.067395 0.486892 0.596808 0.074 Uiso 1 1 calc R U . . .
H46C H 0.073320 0.534839 0.555329 0.074 Uiso 1 1 calc R U . . .
C47 C 0.1455(2) 0.4384(4) 0.5799(2) 0.0503(17) Uani 1 1 d . . . . .
H47A H 0.138404 0.433887 0.550187 0.075 Uiso 1 1 calc R U . . .
H47B H 0.129755 0.395007 0.593140 0.075 Uiso 1 1 calc R U . . .
H47C H 0.177356 0.431730 0.587466 0.075 Uiso 1 1 calc R U . . .
C48 C 0.1432(3) 0.5340(5) 0.6408(2) 0.0583(19) Uani 1 1 d . . . . .
H48A H 0.174949 0.524647 0.647880 0.087 Uiso 1 1 calc R U . . .
H48B H 0.126702 0.492998 0.654771 0.087 Uiso 1 1 calc R U . . .
H48C H 0.135663 0.590090 0.649250 0.087 Uiso 1 1 calc R U . . .
C49 C 0.15395(19) 0.5577(4) 0.35204(18) 0.0368(13) Uani 1 1 d . . . . .
C50 C 0.1380(2) 0.4684(4) 0.3492(2) 0.0515(17) Uani 1 1 d . . . . .
H50A H 0.123131 0.457627 0.321607 0.077 Uiso 1 1 calc R U . . .
H50B H 0.117353 0.458925 0.369169 0.077 Uiso 1 1 calc R U . . .
H50C H 0.163363 0.430863 0.354886 0.077 Uiso 1 1 calc R U . . .
C51 C 0.12118(19) 0.6195(3) 0.36456(17) 0.0348(13) Uani 1 1 d . . . . .
H51 H 0.091659 0.591893 0.359379 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1164(2) 0.7017(4) 0.34164(17) 0.0385(14) Uani 1 1 d . . . . .
C53 C 0.0708(2) 0.7287(4) 0.3276(2) 0.0484(16) Uani 1 1 d . . . . .
H53A H 0.071099 0.770240 0.305927 0.073 Uiso 1 1 calc R U . . .
H53B H 0.057739 0.753171 0.350590 0.073 Uiso 1 1 calc R U . . .
H53C H 0.053130 0.680723 0.317086 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2221(2) 0.5202(4) 0.3292(2) 0.0471(16) Uani 1 1 d . . . . .
C55 C 0.2599(2) 0.4978(4) 0.3555(2) 0.0514(17) Uani 1 1 d . . . . .
C56 C 0.2913(2) 0.4488(4) 0.3385(3) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.317544 0.433710 0.355544 0.072 Uiso 1 1 calc R U . . .
C57 C 0.2863(2) 0.4217(4) 0.2990(3) 0.0538(18) Uani 1 1 d . . . . .
C58 C 0.2489(3) 0.4441(4) 0.2750(2) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.245219 0.426082 0.247355 0.072 Uiso 1 1 calc R U . . .
C59 C 0.2145(2) 0.4935(4) 0.2890(2) 0.0550(18) Uani 1 1 d . . . . .
C60 C 0.2686(2) 0.5268(5) 0.3985(3) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.274732 0.586636 0.398959 0.102 Uiso 1 1 calc R U . . .
H60B H 0.294198 0.497135 0.412540 0.102 Uiso 1 1 calc R U . . .
H60C H 0.242682 0.515885 0.412515 0.102 Uiso 1 1 calc R U . . .
C61 C 0.3222(3) 0.3741(4) 0.2821(3) 0.074(2) Uani 1 1 d . . . . .
H61A H 0.309221 0.338986 0.259444 0.111 Uiso 1 1 calc R U . . .
H61B H 0.337657 0.339078 0.303626 0.111 Uiso 1 1 calc R U . . .
H61C H 0.343157 0.413048 0.272219 0.111 Uiso 1 1 calc R U . . .
C62 C 0.1742(3) 0.5159(5) 0.2594(3) 0.069(2) Uani 1 1 d . . . . .
H62A H 0.183175 0.527699 0.232448 0.104 Uiso 1 1 calc R U . . .
H62B H 0.160001 0.565173 0.269372 0.104 Uiso 1 1 calc R U . . .
H62C H 0.153337 0.469330 0.257178 0.104 Uiso 1 1 calc R U . . .
C63 C 0.1449(2) 0.8227(4) 0.31345(18) 0.0395(14) Uani 1 1 d . . . . .
C64 C 0.1397(2) 0.8949(4) 0.3346(2) 0.0528(17) Uani 1 1 d . . . . .
C65 C 0.1405(3) 0.9704(5) 0.3133(2) 0.072(2) Uani 1 1 d . . . . .
H65 H 0.137779 1.020885 0.327697 0.086 Uiso 1 1 calc R U . . .
C66 C 0.1451(3) 0.9738(4) 0.2728(2) 0.075(3) Uani 1 1 d . . . . .
C67 C 0.1481(3) 0.9019(5) 0.2524(2) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.150254 0.903959 0.223933 0.076 Uiso 1 1 calc R U . . .
C68 C 0.1483(2) 0.8246(4) 0.27150(18) 0.0446(15) Uani 1 1 d . . . . .
C69 C 0.1340(4) 0.8944(5) 0.3799(2) 0.080(3) Uani 1 1 d . . . . .
H69A H 0.105681 0.919904 0.383745 0.120 Uiso 1 1 calc R U . . .
H69B H 0.158114 0.925992 0.395217 0.120 Uiso 1 1 calc R U . . .
H69C H 0.134711 0.836980 0.389858 0.120 Uiso 1 1 calc R U . . .
C70 C 0.1443(5) 1.0573(5) 0.2503(3) 0.127(5) Uani 1 1 d . . . . .
H70A H 0.116691 1.062283 0.231841 0.191 Uiso 1 1 calc R U . . .
H70B H 0.169415 1.060266 0.234515 0.191 Uiso 1 1 calc R U . . .
H70C H 0.146314 1.102734 0.270265 0.191 Uiso 1 1 calc R U . . .
C71 C 0.1522(3) 0.7447(4) 0.2482(2) 0.0572(18) Uani 1 1 d . . . . .
H71A H 0.152657 0.757306 0.219174 0.086 Uiso 1 1 calc R U . . .
H71B H 0.126865 0.708892 0.251359 0.086 Uiso 1 1 calc R U . . .
H71C H 0.179563 0.716177 0.258906 0.086 Uiso 1 1 calc R U . . .
C72 C 0.3537(2) 0.8085(3) 0.25317(18) 0.0377(14) Uani 1 1 d . . . . .
C73 C 0.3672(2) 0.8148(4) 0.21082(19) 0.0422(14) Uani 1 1 d . . . . .
H73A H 0.345132 0.786890 0.191308 0.063 Uiso 1 1 calc R U . . .
H73B H 0.396002 0.788129 0.210362 0.063 Uiso 1 1 calc R U . . .
H73C H 0.369180 0.873438 0.203261 0.063 Uiso 1 1 calc R U . . .
C74 C 0.3875(2) 0.8340(4) 0.28677(19) 0.0408(14) Uani 1 1 d . . . . .
H74 H 0.416162 0.834172 0.274990 0.049 Uiso 1 1 calc R U . . .
C75 C 0.3946(2) 0.7787(4) 0.3237(2) 0.0426(15) Uani 1 1 d . . . . .
C76 C 0.4420(2) 0.7647(4) 0.3402(2) 0.0535(18) Uani 1 1 d . . . . .
H76A H 0.453706 0.717873 0.325905 0.080 Uiso 1 1 calc R U . . .
H76B H 0.444147 0.752132 0.369503 0.080 Uiso 1 1 calc R U . . .
H76C H 0.459140 0.814812 0.336161 0.080 Uiso 1 1 calc R U . . .
C77 C 0.2836(2) 0.7557(4) 0.22624(19) 0.0459(15) Uani 1 1 d . . . . .
C78 C 0.2796(2) 0.6710(4) 0.2177(2) 0.0544(18) Uani 1 1 d . . . . .
C79 C 0.2475(2) 0.6458(5) 0.1873(2) 0.0556(18) Uani 1 1 d . . . . .
H79 H 0.244421 0.588285 0.181144 0.067 Uiso 1 1 calc R U . . .
C80 C 0.2201(3) 0.7006(5) 0.1659(2) 0.064(2) Uani 1 1 d . . . . .
C81 C 0.2252(2) 0.7839(5) 0.1748(2) 0.061(2) Uani 1 1 d . . . . .
H81 H 0.206261 0.822288 0.159294 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2561(2) 0.8145(4) 0.2049(2) 0.0485(16) Uani 1 1 d . . . . .
C83 C 0.3102(3) 0.6092(4) 0.2415(2) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.308432 0.555751 0.227211 0.096 Uiso 1 1 calc R U . . .
H83B H 0.301341 0.601907 0.268879 0.096 Uiso 1 1 calc R U . . .
H83C H 0.340568 0.630088 0.243919 0.096 Uiso 1 1 calc R U . . .
C84 C 0.1850(3) 0.6707(6) 0.1322(3) 0.090(3) Uani 1 1 d . . . . .
H84A H 0.198890 0.657510 0.107770 0.135 Uiso 1 1 calc R U . . .
H84B H 0.162939 0.714521 0.125806 0.135 Uiso 1 1 calc R U . . .
H84C H 0.170683 0.620912 0.141469 0.135 Uiso 1 1 calc R U . . .
C85 C 0.2593(2) 0.9063(4) 0.2134(2) 0.0601(19) Uani 1 1 d . . . . .
H85A H 0.290116 0.924150 0.213973 0.090 Uiso 1 1 calc R U . . .
H85B H 0.249231 0.917969 0.239873 0.090 Uiso 1 1 calc R U . . .
H85C H 0.240808 0.936481 0.191859 0.090 Uiso 1 1 calc R U . . .
C86 C 0.3726(2) 0.6881(4) 0.3733(2) 0.0445(15) Uani 1 1 d . . . . .
C87 C 0.3631(2) 0.7137(4) 0.4127(2) 0.0505(17) Uani 1 1 d . . . . .
C88 C 0.3716(3) 0.6569(5) 0.4437(2) 0.0588(19) Uani 1 1 d . . . . .
H88 H 0.365854 0.672958 0.470274 0.071 Uiso 1 1 calc R U . . .
C89 C 0.3878(2) 0.5781(4) 0.4388(2) 0.0538(17) Uani 1 1 d . . . . .
C90 C 0.3946(2) 0.5554(4) 0.4005(2) 0.0468(16) Uani 1 1 d . . . . .
H90 H 0.404446 0.500479 0.396105 0.056 Uiso 1 1 calc R U . . .
C91 C 0.3878(2) 0.6092(4) 0.3673(2) 0.0424(15) Uani 1 1 d . . . . .
C92 C 0.3464(3) 0.7985(4) 0.4199(2) 0.063(2) Uani 1 1 d . . . . .
H92A H 0.366441 0.839894 0.410441 0.094 Uiso 1 1 calc R U . . .
H92B H 0.345048 0.806309 0.449211 0.094 Uiso 1 1 calc R U . . .
H92C H 0.316866 0.805360 0.404913 0.094 Uiso 1 1 calc R U . . .
C93 C 0.3958(4) 0.5188(5) 0.4744(3) 0.082(3) Uani 1 1 d . . . . .
H93A H 0.369555 0.484186 0.475490 0.123 Uiso 1 1 calc R U . . .
H93B H 0.401891 0.550472 0.499897 0.123 Uiso 1 1 calc R U . . .
H93C H 0.421194 0.483241 0.471064 0.123 Uiso 1 1 calc R U . . .
C94 C 0.3964(2) 0.5774(4) 0.3251(2) 0.0512(17) Uani 1 1 d . . . . .
H94A H 0.379381 0.526566 0.318511 0.077 Uiso 1 1 calc R U . . .
H94B H 0.427996 0.565528 0.325524 0.077 Uiso 1 1 calc R U . . .
H94C H 0.387500 0.619922 0.304467 0.077 Uiso 1 1 calc R U . . .
C95 C 0.3476(2) 1.0810(3) 0.2460(2) 0.0406(14) Uani 1 1 d . . . . .
C96 C 0.3175(2) 1.1320(4) 0.2634(2) 0.0452(15) Uani 1 1 d . . . . .
C97 C 0.2867(2) 1.1731(4) 0.2351(3) 0.0572(19) Uani 1 1 d . . . . .
H97 H 0.265680 1.207527 0.245908 0.069 Uiso 1 1 calc R U . . .
C98 C 0.2840(2) 1.1681(4) 0.1930(2) 0.0511(17) Uani 1 1 d . . . . .
C99 C 0.3144(2) 1.1193(4) 0.1768(2) 0.0482(16) Uani 1 1 d . . . . .
H99 H 0.313642 1.114033 0.148014 0.058 Uiso 1 1 calc R U . . .
C100 C 0.3463(2) 1.0776(3) 0.2031(2) 0.0406(14) Uani 1 1 d . . . . .
C101 C 0.38408(19) 1.0322(4) 0.19356(19) 0.0377(14) Uani 1 1 d . . . . .
C102 C 0.3992(2) 1.0145(3) 0.15705(19) 0.0398(14) Uani 1 1 d . . . . .
H102 H 0.381952 1.030954 0.132348 0.048 Uiso 1 1 calc R U . . .
C103 C 0.4388(2) 0.9734(4) 0.15512(19) 0.0409(14) Uani 1 1 d . . . . .
C104 C 0.4625(2) 0.9549(4) 0.19314(19) 0.0415(14) Uani 1 1 d . . . . .
H104 H 0.490355 0.928422 0.193043 0.050 Uiso 1 1 calc R U . . .
C105 C 0.4489(2) 0.9722(3) 0.23151(19) 0.0384(14) Uani 1 1 d . . . . .
C106 C 0.4068(2) 1.0096(3) 0.23162(19) 0.0383(14) Uani 1 1 d . . . . .
C107 C 0.3171(2) 1.1539(4) 0.3068(2) 0.0492(17) Uani 1 1 d . . . . .
C108 C 0.3557(2) 1.1728(4) 0.3328(2) 0.0483(16) Uani 1 1 d . . . . .
H108 H 0.383691 1.165159 0.323549 0.058 Uiso 1 1 calc R U . . .
C109 C 0.3534(3) 1.2026(4) 0.3723(3) 0.062(2) Uani 1 1 d . . . . .
C110 C 0.3122(3) 1.2138(5) 0.3847(3) 0.071(2) Uani 1 1 d . . . . .
H110 H 0.310503 1.234556 0.411450 0.085 Uiso 1 1 calc R U . . .
C111 C 0.2733(3) 1.1964(5) 0.3602(3) 0.065(2) Uani 1 1 d . . . . .
C112 C 0.2766(2) 1.1658(4) 0.3214(2) 0.0536(17) Uani 1 1 d . . . . .
H112 H 0.250295 1.152369 0.304091 0.064 Uiso 1 1 calc R U . . .
C113 C 0.3949(3) 1.2263(5) 0.4018(3) 0.065(2) Uani 1 1 d . . . . .
C114 C 0.4367(3) 1.2188(5) 0.3817(3) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.437870 1.163599 0.369328 0.103 Uiso 1 1 calc R U . . .
H11B H 0.462409 1.226343 0.402324 0.103 Uiso 1 1 calc R U . . .
H11C H 0.436761 1.261438 0.360547 0.103 Uiso 1 1 calc R U . . .
C115 C 0.3990(3) 1.1706(6) 0.4403(3) 0.084(3) Uani 1 1 d . . . . .
H11D H 0.406950 1.113978 0.433021 0.126 Uiso 1 1 calc R U . . .
H11E H 0.370770 1.169610 0.451546 0.126 Uiso 1 1 calc R U . . .
H11F H 0.422036 1.192861 0.460866 0.126 Uiso 1 1 calc R U . . .
C116 C 0.3902(3) 1.3173(6) 0.4147(4) 0.106(4) Uani 1 1 d . . . . .
H11G H 0.390421 1.353535 0.390865 0.159 Uiso 1 1 calc R U . . .
H11H H 0.414799 1.332050 0.435434 0.159 Uiso 1 1 calc R U . . .
H11I H 0.362212 1.324356 0.426103 0.159 Uiso 1 1 calc R U . . .
C117 C 0.2271(5) 1.2150(10) 0.3726(5) 0.081(2) Uani 0.57(2) 1 d D U P A 1
C118 C 0.2095(7) 1.1305(9) 0.3843(8) 0.091(4) Uani 0.57(2) 1 d D U P A 1
H11J H 0.178152 1.135436 0.387485 0.137 Uiso 0.57(2) 1 calc R U P A 1
H11K H 0.226031 1.111817 0.410043 0.137 Uiso 0.57(2) 1 calc R U P A 1
H11L H 0.213189 1.090078 0.362704 0.137 Uiso 0.57(2) 1 calc R U P A 1
C119 C 0.1959(6) 1.2531(13) 0.3386(5) 0.082(3) Uani 0.57(2) 1 d D U P A 1
H11M H 0.204540 1.310833 0.334530 0.122 Uiso 0.57(2) 1 calc R U P A 1
H11N H 0.165761 1.251556 0.345908 0.122 Uiso 0.57(2) 1 calc R U P A 1
H11O H 0.197217 1.221554 0.313388 0.122 Uiso 0.57(2) 1 calc R U P A 1
C120 C 0.2293(9) 1.2798(11) 0.4077(6) 0.081(4) Uani 0.57(2) 1 d D U P A 1
H12A H 0.245997 1.328601 0.400466 0.122 Uiso 0.57(2) 1 calc R U P A 1
H12B H 0.244099 1.255146 0.432913 0.122 Uiso 0.57(2) 1 calc R U P A 1
H12C H 0.199339 1.296695 0.411764 0.122 Uiso 0.57(2) 1 calc R U P A 1
C217 C 0.2297(7) 1.2058(12) 0.3789(6) 0.081(2) Uani 0.43(2) 1 d D U P A 2
C218 C 0.2241(8) 1.1377(13) 0.4101(9) 0.083(4) Uani 0.43(2) 1 d D U P A 2
H21D H 0.249049 1.139314 0.431897 0.124 Uiso 0.43(2) 1 calc R U P A 2
H21E H 0.196512 1.146788 0.421864 0.124 Uiso 0.43(2) 1 calc R U P A 2
H21F H 0.223104 1.083369 0.396621 0.124 Uiso 0.43(2) 1 calc R U P A 2
C219 C 0.1916(8) 1.204(2) 0.3452(7) 0.090(4) Uani 0.43(2) 1 d D U P A 2
H21G H 0.195565 1.248170 0.325357 0.135 Uiso 0.43(2) 1 calc R U P A 2
H21H H 0.190535 1.150127 0.331492 0.135 Uiso 0.43(2) 1 calc R U P A 2
H21I H 0.163942 1.213546 0.356735 0.135 Uiso 0.43(2) 1 calc R U P A 2
C220 C 0.2286(13) 1.2944(13) 0.3974(9) 0.084(4) Uani 0.43(2) 1 d D U P A 2
HF2D H 0.252707 1.300211 0.419845 0.126 Uiso 0.43(2) 1 calc R U P A 2
HF2E H 0.232140 1.335789 0.376283 0.126 Uiso 0.43(2) 1 calc R U P A 2
HF2F H 0.200259 1.303162 0.407890 0.126 Uiso 0.43(2) 1 calc R U P A 2
C121 C 0.2492(5) 1.2264(10) 0.1697(5) 0.0617(19) Uani 0.427(9) 1 d D U P B 1
C122 C 0.2175(6) 1.2696(12) 0.1956(5) 0.077(4) Uani 0.427(9) 1 d D U P B 1
H12D H 0.193750 1.296659 0.177574 0.116 Uiso 0.427(9) 1 calc R U P B 1
H12E H 0.233685 1.311445 0.213142 0.116 Uiso 0.427(9) 1 calc R U P B 1
H12F H 0.204811 1.228333 0.212615 0.116 Uiso 0.427(9) 1 calc R U P B 1
C123 C 0.2743(6) 1.2899(12) 0.1449(7) 0.076(4) Uani 0.427(9) 1 d D U P B 1
H12G H 0.296347 1.260310 0.131121 0.114 Uiso 0.427(9) 1 calc R U P B 1
H12H H 0.289144 1.331420 0.163564 0.114 Uiso 0.427(9) 1 calc R U P B 1
H12I H 0.253201 1.317676 0.124478 0.114 Uiso 0.427(9) 1 calc R U P B 1
C124 C 0.2243(6) 1.1708(10) 0.1407(6) 0.066(4) Uani 0.427(9) 1 d D U P B 1
H12J H 0.198377 1.199987 0.126969 0.099 Uiso 0.427(9) 1 calc R U P B 1
H12K H 0.214641 1.122226 0.155154 0.099 Uiso 0.427(9) 1 calc R U P B 1
H12L H 0.243028 1.152602 0.120269 0.099 Uiso 0.427(9) 1 calc R U P B 1
C221 C 0.2486(4) 1.2124(8) 0.1629(4) 0.0617(19) Uani 0.573(9) 1 d D U P B 2
C222 C 0.2035(4) 1.1849(10) 0.1741(4) 0.074(3) Uani 0.573(9) 1 d D U P B 2
H22D H 0.180299 1.202104 0.152487 0.111 Uiso 0.573(9) 1 calc R U P B 2
H22E H 0.198409 1.210840 0.199961 0.111 Uiso 0.573(9) 1 calc R U P B 2
H22F H 0.203114 1.124342 0.176947 0.111 Uiso 0.573(9) 1 calc R U P B 2
C223 C 0.2570(5) 1.3075(7) 0.1696(5) 0.070(3) Uani 0.573(9) 1 d D U P B 2
H22G H 0.288440 1.319402 0.168902 0.104 Uiso 0.573(9) 1 calc R U P B 2
H22H H 0.248696 1.323824 0.196243 0.104 Uiso 0.573(9) 1 calc R U P B 2
H22I H 0.239334 1.338815 0.147972 0.104 Uiso 0.573(9) 1 calc R U P B 2
C224 C 0.2498(5) 1.1970(9) 0.1194(4) 0.066(3) Uani 0.573(9) 1 d D U P B 2
H22J H 0.228561 1.233563 0.103350 0.100 Uiso 0.573(9) 1 calc R U P B 2
H22K H 0.242100 1.138919 0.113150 0.100 Uiso 0.573(9) 1 calc R U P B 2
H22L H 0.279571 1.208353 0.112562 0.100 Uiso 0.573(9) 1 calc R U P B 2
C125 C 0.4576(3) 0.9533(6) 0.1155(3) 0.0488(16) Uani 0.745(8) 1 d D U P C 1
C126 C 0.4236(3) 0.8974(7) 0.0889(3) 0.061(2) Uani 0.745(8) 1 d D U P C 1
H12M H 0.396343 0.928912 0.081085 0.091 Uiso 0.745(8) 1 calc R U P C 1
H12N H 0.417010 0.848285 0.104615 0.091 Uiso 0.745(8) 1 calc R U P C 1
H12O H 0.436010 0.879961 0.064244 0.091 Uiso 0.745(8) 1 calc R U P C 1
C127 C 0.4651(4) 1.0348(6) 0.0937(3) 0.065(2) Uani 0.745(8) 1 d D U P C 1
H12P H 0.481667 1.023982 0.070671 0.097 Uiso 0.745(8) 1 calc R U P C 1
H12Q H 0.481815 1.073151 0.112866 0.097 Uiso 0.745(8) 1 calc R U P C 1
H12R H 0.436461 1.059754 0.083579 0.097 Uiso 0.745(8) 1 calc R U P C 1
C128 C 0.5004(3) 0.9040(6) 0.1205(3) 0.053(2) Uani 0.745(8) 1 d D U P C 1
H12S H 0.508794 0.890657 0.093467 0.080 Uiso 0.745(8) 1 calc R U P C 1
H12T H 0.496305 0.852375 0.135319 0.080 Uiso 0.745(8) 1 calc R U P C 1
H12U H 0.523851 0.937086 0.135826 0.080 Uiso 0.745(8) 1 calc R U P C 1
C225 C 0.4507(7) 0.9614(12) 0.1154(7) 0.0488(16) Uani 0.255(8) 1 d D U P C 2
C226 C 0.4556(9) 0.8656(12) 0.1109(8) 0.057(4) Uani 0.255(8) 1 d D U P C 2
H22M H 0.463857 0.852892 0.083790 0.086 Uiso 0.255(8) 1 calc R U P C 2
H22N H 0.478572 0.845188 0.131939 0.086 Uiso 0.255(8) 1 calc R U P C 2
H22O H 0.427460 0.838565 0.114084 0.086 Uiso 0.255(8) 1 calc R U P C 2
C227 C 0.4211(8) 0.9978(16) 0.0788(8) 0.059(4) Uani 0.255(8) 1 d D U P C 2
H22P H 0.433495 0.984497 0.053586 0.089 Uiso 0.255(8) 1 calc R U P C 2
H22Q H 0.391389 0.973953 0.077618 0.089 Uiso 0.255(8) 1 calc R U P C 2
H22R H 0.419396 1.058281 0.081813 0.089 Uiso 0.255(8) 1 calc R U P C 2
C228 C 0.4965(7) 0.9986(16) 0.1160(8) 0.059(4) Uani 0.255(8) 1 d D U P C 2
H22S H 0.506364 0.991999 0.088992 0.088 Uiso 0.255(8) 1 calc R U P C 2
H22T H 0.495535 1.057859 0.122718 0.088 Uiso 0.255(8) 1 calc R U P C 2
HX2T H 0.517081 0.970051 0.136520 0.088 Uiso 0.255(8) 1 calc R U P C 2
C129 C 0.48259(19) 0.9596(3) 0.26700(18) 0.0373(13) Uani 1 1 d . . . . .
C130 C 0.4989(2) 1.0261(4) 0.2905(2) 0.0433(15) Uani 1 1 d . . . . .
H130 H 0.484308 1.078283 0.287503 0.052 Uiso 1 1 calc R U . . .
C131 C 0.5368(2) 1.0174(4) 0.3187(2) 0.0448(15) Uani 1 1 d . . . . .
C132 C 0.55546(19) 0.9400(4) 0.3232(2) 0.0449(15) Uani 1 1 d . . . . .
H132 H 0.580276 0.933175 0.343346 0.054 Uiso 1 1 calc R U . . .
C133 C 0.5407(2) 0.8711(4) 0.30043(19) 0.0419(15) Uani 1 1 d . . . . .
C134 C 0.50390(19) 0.8822(4) 0.27227(18) 0.0384(14) Uani 1 1 d . . . . .
H134 H 0.492628 0.836487 0.255996 0.046 Uiso 1 1 calc R U . . .
C135 C 0.5571(2) 1.0932(4) 0.3439(2) 0.0519(17) Uani 1 1 d . . . . .
C136 C 0.5359(2) 1.1751(4) 0.3290(2) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.536733 1.180421 0.299533 0.094 Uiso 1 1 calc R U . . .
H13B H 0.552220 1.221309 0.343204 0.094 Uiso 1 1 calc R U . . .
H13C H 0.505166 1.176397 0.334768 0.094 Uiso 1 1 calc R U . . .
C137 C 0.6067(2) 1.0977(5) 0.3379(3) 0.072(2) Uani 1 1 d . . . . .
H13D H 0.609504 1.100633 0.308648 0.108 Uiso 1 1 calc R U . . .
H13E H 0.621943 1.048017 0.349643 0.108 Uiso 1 1 calc R U . . .
H13F H 0.620026 1.147306 0.351605 0.108 Uiso 1 1 calc R U . . .
C138 C 0.5528(3) 1.0801(5) 0.3889(2) 0.068(2) Uani 1 1 d . . . . .
H13G H 0.521809 1.069829 0.392231 0.102 Uiso 1 1 calc R U . . .
H13H H 0.563235 1.129738 0.404383 0.102 Uiso 1 1 calc R U . . .
H13I H 0.570702 1.032090 0.399091 0.102 Uiso 1 1 calc R U . . .
C139 C 0.5661(3) 0.7888(5) 0.3051(3) 0.0533(15) Uani 0.883(8) 1 d D U P D 1
C140 C 0.6106(3) 0.8028(5) 0.2895(3) 0.064(2) Uani 0.883(8) 1 d D U P D 1
H14A H 0.605839 0.827766 0.262208 0.095 Uiso 0.883(8) 1 calc R U P D 1
H14B H 0.625792 0.749397 0.288111 0.095 Uiso 0.883(8) 1 calc R U P D 1
H14C H 0.628667 0.840084 0.308190 0.095 Uiso 0.883(8) 1 calc R U P D 1
C141 C 0.5721(3) 0.7597(5) 0.3486(3) 0.062(2) Uani 0.883(8) 1 d D U P D 1
H14D H 0.543193 0.752902 0.358169 0.093 Uiso 0.883(8) 1 calc R U P D 1
H14E H 0.589443 0.800858 0.365725 0.093 Uiso 0.883(8) 1 calc R U P D 1
H14F H 0.587770 0.706376 0.350458 0.093 Uiso 0.883(8) 1 calc R U P D 1
C142 C 0.5440(3) 0.7197(5) 0.2783(3) 0.058(2) Uani 0.883(8) 1 d D U P D 1
H14G H 0.542035 0.736112 0.249517 0.087 Uiso 0.883(8) 1 calc R U P D 1
H14H H 0.514266 0.709736 0.285549 0.087 Uiso 0.883(8) 1 calc R U P D 1
H14I H 0.561548 0.668700 0.282620 0.087 Uiso 0.883(8) 1 calc R U P D 1
C239 C 0.5683(13) 0.785(2) 0.3004(13) 0.0533(15) Uani 0.117(8) 1 d D U P D 2
C240 C 0.5780(18) 0.766(3) 0.2569(13) 0.058(5) Uani 0.117(8) 1 d D U P D 2
H24D H 0.550185 0.763266 0.238620 0.087 Uiso 0.117(8) 1 calc R U P D 2
H24E H 0.596626 0.810147 0.247763 0.087 Uiso 0.117(8) 1 calc R U P D 2
H24F H 0.593445 0.712678 0.256594 0.087 Uiso 0.117(8) 1 calc R U P D 2
C241 C 0.6102(16) 0.790(3) 0.3296(16) 0.059(5) Uani 0.117(8) 1 d D U P D 2
H24G H 0.627795 0.837099 0.322372 0.088 Uiso 0.117(8) 1 calc R U P D 2
H24H H 0.602845 0.796705 0.357465 0.088 Uiso 0.117(8) 1 calc R U P D 2
H24I H 0.627131 0.738321 0.327919 0.088 Uiso 0.117(8) 1 calc R U P D 2
C242 C 0.5418(15) 0.711(3) 0.3124(18) 0.055(4) Uani 0.117(8) 1 d D U P D 2
H24J H 0.514278 0.706226 0.293713 0.083 Uiso 0.117(8) 1 calc R U P D 2
H24K H 0.559132 0.659666 0.310863 0.083 Uiso 0.117(8) 1 calc R U P D 2
H24L H 0.534846 0.718050 0.340409 0.083 Uiso 0.117(8) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0968 5.4979 '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
Al1 I2 Mg1 93.84(6) . . ?
Al2 I3 Mg2 92.59(6) . . ?
N1 Al1 C51 112.6(2) . . ?
N1 Al1 I1 113.61(14) . . ?
C51 Al1 I1 111.91(16) . . ?
N1 Al1 I2 113.52(15) . . ?
C51 Al1 I2 100.53(17) . . ?
I1 Al1 I2 103.62(6) . . ?
N6 Al2 C74 111.3(2) . . ?
N6 Al2 I4 116.86(17) . . ?
C74 Al2 I4 107.06(19) . . ?
N6 Al2 I3 113.67(17) . . ?
C74 Al2 I3 102.34(18) . . ?
I4 Al2 I3 104.31(7) . . ?
N2 Mg1 N3 86.4(2) . . ?
N2 Mg1 Mg2 129.41(16) . . ?
N3 Mg1 Mg2 130.00(16) . . ?
N2 Mg1 I2 93.90(15) . . ?
N3 Mg1 I2 86.06(14) . . ?
Mg2 Mg1 I2 118.69(8) . . ?
N5 Mg2 N4 86.0(2) . . ?
N5 Mg2 Mg1 130.33(16) . . ?
N4 Mg2 Mg1 133.27(17) . . ?
N5 Mg2 I3 95.77(15) . . ?
N4 Mg2 I3 88.68(14) . . ?
Mg1 Mg2 I3 111.36(8) . . ?
C1 N1 C12 103.8(4) . . ?
C1 N1 Al1 119.2(3) . . ?
C12 N1 Al1 117.5(3) . . ?
C49 N2 C54 120.8(5) . . ?
C49 N2 Mg1 126.1(4) . . ?
C54 N2 Mg1 113.1(4) . . ?
C52 N3 C63 121.1(5) . . ?
C52 N3 Mg1 125.1(4) . . ?
C63 N3 Mg1 113.6(4) . . ?
C72 N4 C77 121.3(5) . . ?
C72 N4 Mg2 123.8(4) . . ?
C77 N4 Mg2 114.9(4) . . ?
C75 N5 C86 118.8(5) . . ?
C75 N5 Mg2 123.5(4) . . ?
C86 N5 Mg2 117.7(4) . . ?
C106 N6 C95 104.7(5) . . ?
C106 N6 Al2 119.2(4) . . ?
C95 N6 Al2 122.3(4) . . ?
N1 C1 C2 129.5(5) . . ?
N1 C1 C6 111.0(4) . . ?
C2 C1 C6 119.5(5) . . ?
C3 C2 C1 115.4(5) . . ?
C3 C2 C13 116.1(5) . . ?
C1 C2 C13 128.4(5) . . ?
C4 C3 C2 125.3(5) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C27 120.0(5) . . ?
C3 C4 C27 122.4(5) . . ?
C6 C5 C4 119.6(5) . . ?
C5 C6 C1 122.4(5) . . ?
C5 C6 C7 131.4(5) . . ?
C1 C6 C7 106.1(4) . . ?
C12 C7 C8 123.4(5) . . ?
C12 C7 C6 106.2(5) . . ?
C8 C7 C6 130.4(5) . . ?
C9 C8 C7 119.6(5) . . ?
C8 C9 C10 116.5(5) . . ?
C8 C9 C31 120.5(5) . . ?
C10 C9 C31 123.0(5) . . ?
C11 C10 C9 124.5(5) . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C35 119.3(5) . . ?
C12 C11 C35 123.1(5) . . ?
C7 C12 C11 118.5(5) . . ?
C7 C12 N1 112.3(5) . . ?
C11 C12 N1 129.2(5) . . ?
C18 C13 C14 116.4(5) . . ?
C18 C13 C2 119.5(5) . . ?
C14 C13 C2 123.7(5) . . ?
C15 C14 C13 122.0(6) . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 C19 123.2(5) . . ?
C16 C15 C19 117.6(5) . . ?
C17 C16 C15 122.4(5) . . ?
C16 C17 C18 116.8(5) . . ?
C16 C17 C23 120.0(5) . . ?
C18 C17 C23 123.1(5) . . ?
C17 C18 C13 123.2(5) . . ?
C20 C19 C22 108.3(5) . . ?
C20 C19 C21 109.2(5) . . ?
C22 C19 C21 109.6(5) . . ?
C20 C19 C15 111.2(5) . . ?
C22 C19 C15 109.7(5) . . ?
C21 C19 C15 108.8(5) . . ?
C17 C23 C26 112.3(6) . . ?
C17 C23 C25 107.8(5) . . ?
C26 C23 C25 110.4(7) . . ?
C17 C23 C24 111.3(6) . . ?
C26 C23 C24 107.6(6) . . ?
C25 C23 C24 107.5(6) . . ?
C29 C27 C4 109.7(5) . . ?
C29 C27 C28 109.3(5) . . ?
C4 C27 C28 112.2(5) . . ?
C29 C27 C30 110.0(6) . . ?
C4 C27 C30 109.1(5) . . ?
C28 C27 C30 106.5(6) . . ?
C32 C31 C33 108.2(5) . . ?
C32 C31 C9 109.8(5) . . ?
C33 C31 C9 112.4(5) . . ?
C32 C31 C34 109.8(5) . . ?
C33 C31 C34 108.4(5) . . ?
C9 C31 C34 108.2(5) . . ?
C36 C35 C40 120.1(5) . . ?
C36 C35 C11 122.5(5) . . ?
C40 C35 C11 117.0(5) . . ?
C35 C36 C37 120.2(5) . . ?
C38 C37 C36 117.9(5) . . ?
C38 C37 C41 122.4(5) . . ?
C36 C37 C41 119.7(5) . . ?
C39 C38 C37 123.0(5) . . ?
C38 C39 C40 117.4(5) . . ?
C38 C39 C45 120.4(5) . . ?
C40 C39 C45 122.2(5) . . ?
C39 C40 C35 121.2(5) . . ?
C42 C41 C44 108.8(6) . . ?
C42 C41 C43 109.5(6) . . ?
C44 C41 C43 108.9(6) . . ?
C42 C41 C37 107.8(5) . . ?
C44 C41 C37 111.8(5) . . ?
C43 C41 C37 110.0(5) . . ?
C46 C45 C39 112.3(5) . . ?
C46 C45 C48 107.6(6) . . ?
C39 C45 C48 108.0(5) . . ?
C46 C45 C47 109.8(5) . . ?
C39 C45 C47 109.1(5) . . ?
C48 C45 C47 109.9(5) . . ?
N2 C49 C51 121.4(5) . . ?
N2 C49 C50 123.4(5) . . ?
C51 C49 C50 115.2(5) . . ?
C49 C51 C52 117.7(5) . . ?
C49 C51 Al1 106.3(4) . . ?
C52 C51 Al1 114.3(4) . . ?
N3 C52 C53 122.2(5) . . ?
N3 C52 C51 121.7(5) . . ?
C53 C52 C51 116.1(5) . . ?
C59 C54 C55 122.6(6) . . ?
C59 C54 N2 118.4(6) . . ?
C55 C54 N2 118.8(6) . . ?
C54 C55 C56 116.4(7) . . ?
C54 C55 C60 123.1(6) . . ?
C56 C55 C60 120.4(7) . . ?
C57 C56 C55 123.9(7) . . ?
C58 C57 C56 117.3(6) . . ?
C58 C57 C61 121.4(8) . . ?
C56 C57 C61 121.1(8) . . ?
C57 C58 C59 123.8(7) . . ?
C54 C59 C58 116.0(7) . . ?
C54 C59 C62 124.5(6) . . ?
C58 C59 C62 119.5(7) . . ?
C64 C63 C68 120.6(6) . . ?
C64 C63 N3 120.9(5) . . ?
C68 C63 N3 118.4(5) . . ?
C63 C64 C65 117.9(6) . . ?
C63 C64 C69 121.7(6) . . ?
C65 C64 C69 120.4(6) . . ?
C66 C65 C64 122.3(7) . . ?
C67 C66 C65 118.6(7) . . ?
C67 C66 C70 120.6(7) . . ?
C65 C66 C70 120.8(7) . . ?
C66 C67 C68 122.5(6) . . ?
C67 C68 C63 118.0(6) . . ?
C67 C68 C71 121.7(6) . . ?
C63 C68 C71 120.3(6) . . ?
N4 C72 C74 122.5(5) . . ?
N4 C72 C73 121.9(5) . . ?
C74 C72 C73 115.6(5) . . ?
C72 C74 C75 117.4(5) . . ?
C72 C74 Al2 112.7(4) . . ?
C75 C74 Al2 108.6(4) . . ?
N5 C75 C76 122.3(6) . . ?
N5 C75 C74 122.8(6) . . ?
C76 C75 C74 114.8(5) . . ?
C78 C77 C82 121.9(6) . . ?
C78 C77 N4 118.3(6) . . ?
C82 C77 N4 119.6(6) . . ?
C79 C78 C77 118.2(7) . . ?
C79 C78 C83 121.5(7) . . ?
C77 C78 C83 120.2(6) . . ?
C80 C79 C78 121.9(7) . . ?
C79 C80 C81 118.5(7) . . ?
C79 C80 C84 120.5(8) . . ?
C81 C80 C84 121.0(8) . . ?
C82 C81 C80 123.6(7) . . ?
C81 C82 C77 115.9(7) . . ?
C81 C82 C85 120.7(6) . . ?
C77 C82 C85 123.4(6) . . ?
C91 C86 C87 120.5(6) . . ?
C91 C86 N5 121.6(6) . . ?
C87 C86 N5 117.7(5) . . ?
C88 C87 C86 116.5(6) . . ?
C88 C87 C92 121.9(6) . . ?
C86 C87 C92 121.6(6) . . ?
C87 C88 C89 124.2(7) . . ?
C90 C89 C88 117.1(6) . . ?
C90 C89 C93 121.8(7) . . ?
C88 C89 C93 121.0(7) . . ?
C89 C90 C91 122.7(6) . . ?
C86 C91 C90 118.9(6) . . ?
C86 C91 C94 122.5(6) . . ?
C90 C91 C94 118.7(6) . . ?
C96 C95 C100 119.5(5) . . ?
C96 C95 N6 131.1(6) . . ?
C100 C95 N6 109.2(5) . . ?
C95 C96 C97 114.9(6) . . ?
C95 C96 C107 128.4(6) . . ?
C97 C96 C107 116.4(6) . . ?
C98 C97 C96 126.2(7) . . ?
C99 C98 C97 117.8(6) . . ?
C99 C98 C121 127.4(8) . . ?
C97 C98 C121 114.5(8) . . ?
C99 C98 C221 117.7(8) . . ?
C97 C98 C221 124.5(8) . . ?
C98 C99 C100 119.1(6) . . ?
C99 C100 C95 122.5(6) . . ?
C99 C100 C101 128.9(6) . . ?
C95 C100 C101 108.4(5) . . ?
C102 C101 C106 123.3(6) . . ?
C102 C101 C100 131.7(6) . . ?
C106 C101 C100 104.9(5) . . ?
C101 C102 C103 121.9(6) . . ?
C102 C103 C104 114.6(6) . . ?
C102 C103 C225 115.6(10) . . ?
C104 C103 C225 129.6(10) . . ?
C102 C103 C125 124.3(6) . . ?
C104 C103 C125 121.0(6) . . ?
C103 C104 C105 125.9(6) . . ?
C104 C105 C106 117.0(5) . . ?
C104 C105 C129 115.7(5) . . ?
C106 C105 C129 126.8(6) . . ?
C101 C106 N6 112.3(5) . . ?
C101 C106 C105 117.0(6) . . ?
N6 C106 C105 130.6(5) . . ?
C112 C107 C108 118.1(7) . . ?
C112 C107 C96 119.0(6) . . ?
C108 C107 C96 122.4(6) . . ?
C109 C108 C107 120.6(7) . . ?
C110 C109 C108 118.3(7) . . ?
C110 C109 C113 119.1(7) . . ?
C108 C109 C113 122.6(7) . . ?
C111 C110 C109 123.1(8) . . ?
C110 C111 C112 117.3(7) . . ?
C110 C111 C217 117.8(10) . . ?
C112 C111 C217 124.7(10) . . ?
C110 C111 C117 123.4(9) . . ?
C112 C111 C117 119.1(9) . . ?
C111 C112 C107 122.5(7) . . ?
C114 C113 C116 108.2(7) . . ?
C114 C113 C109 111.9(7) . . ?
C116 C113 C109 108.2(7) . . ?
C114 C113 C115 109.0(7) . . ?
C116 C113 C115 109.0(8) . . ?
C109 C113 C115 110.5(7) . . ?
C119 C117 C118 109.9(13) . . ?
C119 C117 C111 113.2(12) . . ?
C118 C117 C111 104.7(12) . . ?
C119 C117 C120 104.2(11) . . ?
C118 C117 C120 113.3(12) . . ?
C111 C117 C120 111.8(14) . . ?
C219 C217 C218 110.2(15) . . ?
C219 C217 C111 109.1(16) . . ?
C218 C217 C111 111.9(15) . . ?
C219 C217 C220 104.7(13) . . ?
C218 C217 C220 112.5(14) . . ?
C111 C217 C220 108.0(19) . . ?
C124 C121 C122 109.3(12) . . ?
C124 C121 C98 102.9(12) . . ?
C122 C121 C98 116.1(12) . . ?
C124 C121 C123 107.9(13) . . ?
C122 C121 C123 112.3(14) . . ?
C98 C121 C123 107.8(11) . . ?
C224 C221 C222 108.8(10) . . ?
C224 C221 C98 116.8(10) . . ?
C222 C221 C98 106.8(10) . . ?
C224 C221 C223 106.3(12) . . ?
C222 C221 C223 112.7(12) . . ?
C98 C221 C223 105.6(9) . . ?
C128 C125 C103 115.3(7) . . ?
C128 C125 C127 108.8(7) . . ?
C103 C125 C127 108.4(7) . . ?
C128 C125 C126 105.3(8) . . ?
C103 C125 C126 108.1(7) . . ?
C127 C125 C126 111.0(8) . . ?
C103 C225 C228 106.0(16) . . ?
C103 C225 C227 119.0(17) . . ?
C228 C225 C227 108.1(13) . . ?
C103 C225 C226 105.2(15) . . ?
C228 C225 C226 107.0(14) . . ?
C227 C225 C226 110.9(14) . . ?
C130 C129 C134 119.3(5) . . ?
C130 C129 C105 120.5(5) . . ?
C134 C129 C105 119.1(5) . . ?
C129 C130 C131 120.5(6) . . ?
C132 C131 C130 117.5(6) . . ?
C132 C131 C135 121.5(6) . . ?
C130 C131 C135 121.0(6) . . ?
C131 C132 C133 124.6(6) . . ?
C134 C133 C132 116.4(5) . . ?
C134 C133 C139 122.6(6) . . ?
C132 C133 C139 120.9(6) . . ?
C134 C133 C239 119.4(15) . . ?
C132 C133 C239 123.5(15) . . ?
C133 C134 C129 121.6(6) . . ?
C138 C135 C136 110.6(6) . . ?
C138 C135 C137 109.5(6) . . ?
C136 C135 C137 107.4(6) . . ?
C138 C135 C131 109.6(6) . . ?
C136 C135 C131 112.5(5) . . ?
C137 C135 C131 107.1(6) . . ?
C141 C139 C142 108.6(7) . . ?
C141 C139 C140 111.0(7) . . ?
C142 C139 C140 105.0(7) . . ?
C141 C139 C133 111.5(7) . . ?
C142 C139 C133 113.1(7) . . ?
C140 C139 C133 107.4(6) . . ?
C241 C239 C242 108.1(16) . . ?
C241 C239 C240 111.3(16) . . ?
C242 C239 C240 105.1(15) . . ?
C241 C239 C133 111(3) . . ?
C242 C239 C133 112(3) . . ?
C240 C239 C133 109(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5213(16) . ?
I2 Al1 2.6076(17) . ?
I2 Mg1 2.926(2) . ?
I3 Al2 2.5917(19) . ?
I3 Mg2 2.953(2) . ?
I4 Al2 2.5050(19) . ?
Al1 N1 1.873(5) . ?
Al1 C51 2.079(6) . ?
Al2 N6 1.875(5) . ?
Al2 C74 2.098(6) . ?
Mg1 N2 2.126(5) . ?
Mg1 N3 2.136(5) . ?
Mg1 Mg2 2.851(3) . ?
Mg2 N5 2.128(5) . ?
Mg2 N4 2.147(5) . ?
N1 C1 1.408(7) . ?
N1 C12 1.429(7) . ?
N2 C49 1.268(7) . ?
N2 C54 1.461(8) . ?
N3 C52 1.272(7) . ?
N3 C63 1.445(7) . ?
N4 C72 1.285(7) . ?
N4 C77 1.431(8) . ?
N5 C75 1.287(7) . ?
N5 C86 1.441(8) . ?
N6 C106 1.406(8) . ?
N6 C95 1.424(7) . ?
C1 C2 1.413(8) . ?
C1 C6 1.422(7) . ?
C2 C3 1.410(8) . ?
C2 C13 1.492(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.393(8) . ?
C4 C27 1.521(8) . ?
C5 C6 1.380(7) . ?
C6 C7 1.453(8) . ?
C7 C12 1.378(7) . ?
C7 C8 1.405(7) . ?
C8 C9 1.375(8) . ?
C9 C10 1.430(7) . ?
C9 C31 1.539(8) . ?
C10 C11 1.383(7) . ?
C11 C12 1.415(8) . ?
C11 C35 1.494(7) . ?
C13 C18 1.395(8) . ?
C13 C14 1.406(8) . ?
C14 C15 1.356(8) . ?
C15 C16 1.389(8) . ?
C15 C19 1.575(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.392(8) . ?
C17 C23 1.514(9) . ?
C19 C20 1.516(9) . ?
C19 C22 1.536(9) . ?
C19 C21 1.545(9) . ?
C23 C26 1.516(10) . ?
C23 C25 1.541(11) . ?
C23 C24 1.549(10) . ?
C27 C29 1.520(9) . ?
C27 C28 1.535(9) . ?
C27 C30 1.543(9) . ?
C31 C32 1.529(9) . ?
C31 C33 1.536(9) . ?
C31 C34 1.540(9) . ?
C35 C36 1.383(8) . ?
C35 C40 1.403(8) . ?
C36 C37 1.417(8) . ?
C37 C38 1.399(8) . ?
C37 C41 1.535(8) . ?
C38 C39 1.394(8) . ?
C39 C40 1.398(8) . ?
C39 C45 1.541(8) . ?
C41 C42 1.509(9) . ?
C41 C44 1.527(9) . ?
C41 C43 1.534(10) . ?
C45 C46 1.501(9) . ?
C45 C48 1.544(9) . ?
C45 C47 1.554(9) . ?
C49 C51 1.505(8) . ?
C49 C50 1.515(8) . ?
C51 C52 1.521(8) . ?
C52 C53 1.477(9) . ?
C54 C59 1.386(10) . ?
C54 C55 1.403(10) . ?
C55 C56 1.411(9) . ?
C55 C60 1.486(11) . ?
C56 C57 1.365(11) . ?
C57 C58 1.352(11) . ?
C57 C61 1.499(9) . ?
C58 C59 1.438(10) . ?
C59 C62 1.516(11) . ?
C63 C64 1.375(9) . ?
C63 C68 1.401(8) . ?
C64 C65 1.403(9) . ?
C64 C69 1.527(10) . ?
C65 C66 1.361(11) . ?
C66 C67 1.347(10) . ?
C66 C70 1.534(11) . ?
C67 C68 1.394(9) . ?
C68 C71 1.510(9) . ?
C72 C74 1.475(9) . ?
C72 C73 1.508(8) . ?
C74 C75 1.502(8) . ?
C75 C76 1.498(9) . ?
C77 C78 1.393(9) . ?
C77 C82 1.397(9) . ?
C78 C79 1.373(10) . ?
C78 C83 1.515(11) . ?
C79 C80 1.352(11) . ?
C80 C81 1.377(11) . ?
C80 C84 1.520(11) . ?
C81 C82 1.373(10) . ?
C82 C85 1.503(10) . ?
C86 C91 1.374(9) . ?
C86 C87 1.428(9) . ?
C87 C88 1.372(10) . ?
C87 C92 1.486(9) . ?
C88 C89 1.380(10) . ?
C89 C90 1.356(9) . ?
C89 C93 1.510(10) . ?
C90 C91 1.391(9) . ?
C91 C94 1.535(9) . ?
C95 C96 1.405(9) . ?
C95 C100 1.412(9) . ?
C96 C97 1.406(9) . ?
C96 C107 1.475(10) . ?
C97 C98 1.382(10) . ?
C98 C99 1.373(10) . ?
C98 C121 1.548(18) . ?
C98 C221 1.549(15) . ?
C99 C100 1.392(9) . ?
C100 C101 1.433(9) . ?
C101 C102 1.371(9) . ?
C101 C106 1.404(8) . ?
C102 C103 1.388(9) . ?
C103 C104 1.399(9) . ?
C103 C225 1.41(2) . ?
C103 C125 1.525(11) . ?
C104 C105 1.408(9) . ?
C105 C106 1.420(9) . ?
C105 C129 1.471(8) . ?
C107 C112 1.392(9) . ?
C107 C108 1.403(9) . ?
C108 C109 1.397(10) . ?
C109 C110 1.383(11) . ?
C109 C113 1.546(11) . ?
C110 C111 1.378(11) . ?
C111 C112 1.386(10) . ?
C111 C217 1.54(2) . ?
C111 C117 1.547(18) . ?
C113 C114 1.511(11) . ?
C113 C116 1.537(11) . ?
C113 C115 1.548(12) . ?
C117 C119 1.506(17) . ?
C117 C118 1.528(15) . ?
C117 C120 1.553(14) . ?
C217 C219 1.505(17) . ?
C217 C218 1.528(16) . ?
C217 C220 1.554(15) . ?
C121 C124 1.455(16) . ?
C121 C122 1.534(16) . ?
C121 C123 1.567(15) . ?
C221 C224 1.460(15) . ?
C221 C222 1.531(16) . ?
C221 C223 1.564(14) . ?
C125 C128 1.521(12) . ?
C125 C127 1.527(12) . ?
C125 C126 1.558(13) . ?
C225 C228 1.518(15) . ?
C225 C227 1.531(15) . ?
C225 C226 1.557(15) . ?
C129 C130 1.377(8) . ?
C129 C134 1.405(8) . ?
C130 C131 1.398(9) . ?
C131 C132 1.369(9) . ?
C131 C135 1.561(9) . ?
C132 C133 1.382(9) . ?
C133 C134 1.377(9) . ?
C133 C139 1.531(10) . ?
C133 C239 1.62(4) . ?
C135 C138 1.520(11) . ?
C135 C136 1.521(10) . ?
C135 C137 1.554(10) . ?
C139 C141 1.501(12) . ?
C139 C142 1.524(12) . ?
C139 C140 1.527(12) . ?
C239 C241 1.501(15) . ?
C239 C242 1.524(15) . ?
C239 C240 1.528(15) . ?
