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#$Date: 2024-07-05 19:53:49 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716032.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_7716032
loop_
_publ_author_name
'An, Seonghyeon'
'Han, Jihun'
'Kim, Dongwon'
'Lee, Haeri'
'Jung, Ok-Sang'
_publ_section_title
;
 Coordinating nature of M₆L₁₂ double-stranded
 macrocycles: co-ligand competition of perchlorate, water, and
 acetonitrile depending on metal(II) ions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9692
_journal_page_last               9699
_journal_paper_doi               10.1039/d4dt00902a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C244 H318 Cl4 Mn6 N26 O22 Si12'
_chemical_formula_sum            'C295 H389 Cl12 Mn6 N27 O54 Si12'
_chemical_formula_weight         6269.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.370(5)
_cell_length_b                   34.527(7)
_cell_length_c                   43.510(9)
_cell_measurement_reflns_used    753531
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     37952(13)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.709
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.2017
_diffrn_reflns_av_unetI/netI     0.2649
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.709
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            410773
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.699
_diffrn_reflns_theta_min         0.955
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       plate
_exptl_crystal_F_000             13208
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2719
_refine_ls_number_reflns         112186
_refine_ls_number_restraints     5883
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.3996
_refine_ls_R_factor_gt           0.2040
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5247
_refine_ls_wR_factor_ref         0.5800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18848
_reflns_number_total             112186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00902a2.cif
_cod_data_source_block           MnClO42_mDCPPS
_cod_depositor_comments
'Adding full bibliography for 7716032--7716036.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7716032
_shelx_shelxl_version_number     2019/3
_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   0.938
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
N1A N 0.7195(4) 0.5543(2) 0.4580(2) 0.180(4) Uani 1 1 d G U . . .
C1A C 0.6754(4) 0.5664(3) 0.43917(19) 0.161(4) Uani 1 1 d G U . . .
H1A H 0.658525 0.549175 0.424651 0.193 Uiso 1 1 calc R U . . .
C2A C 0.6561(3) 0.6038(3) 0.4418(2) 0.201(5) Uani 1 1 d G U . . .
C3A C 0.6809(4) 0.6292(2) 0.4633(3) 0.180(5) Uani 1 1 d DG U . . .
H3A H 0.667904 0.654481 0.465031 0.216 Uiso 1 1 calc R U . . .
C4A C 0.7251(4) 0.6172(3) 0.4821(2) 0.176(5) Uani 1 1 d G U . . .
H4A H 0.741943 0.634329 0.496626 0.211 Uiso 1 1 calc R U . . .
C5A C 0.7444(3) 0.5797(3) 0.4795(2) 0.165(5) Uani 1 1 d G U . . .
H5A H 0.774274 0.571600 0.492234 0.198 Uiso 1 1 calc R U . . .
N2A N 0.4871(4) 0.5286(3) 0.3892(2) 0.176(4) Uani 1 1 d G U . . .
C6A C 0.5238(4) 0.5582(3) 0.3874(2) 0.174(5) Uani 1 1 d G U . . .
H6A H 0.531810 0.567457 0.368046 0.208 Uiso 1 1 calc R U . . .
C7A C 0.5486(4) 0.5742(3) 0.4143(3) 0.183(4) Uani 1 1 d G U . . .
C8A C 0.5368(4) 0.5606(3) 0.4429(2) 0.183(5) Uani 1 1 d G U . . .
H8A H 0.553581 0.571424 0.461043 0.220 Uiso 1 1 calc R U . . .
C9A C 0.5001(5) 0.5310(3) 0.4447(2) 0.191(5) Uani 1 1 d G U . . .
H9A H 0.492036 0.521788 0.464024 0.230 Uiso 1 1 calc R U . . .
C10A C 0.4752(4) 0.5150(3) 0.4178(3) 0.182(5) Uani 1 1 d G U . . .
H10A H 0.450377 0.494987 0.419016 0.219 Uiso 1 1 calc R U . . .
N3A N 0.6732(3) 0.4736(3) 0.4537(2) 0.181(4) Uani 1 1 d G U . . .
C21A C 0.6578(4) 0.4453(3) 0.4320(2) 0.165(4) Uani 1 1 d G U . . .
H21A H 0.681309 0.437236 0.417754 0.198 Uiso 1 1 calc R U . . .
C22A C 0.6077(5) 0.4288(2) 0.4313(2) 0.164(4) Uani 1 1 d G U . . .
C23A C 0.5729(3) 0.4407(3) 0.4524(2) 0.180(5) Uani 1 1 d G U . . .
H23A H 0.539044 0.429625 0.451905 0.216 Uiso 1 1 calc R U . . .
C24A C 0.5883(4) 0.4690(3) 0.4741(2) 0.163(5) Uani 1 1 d G U . . .
H24A H 0.564790 0.477071 0.488304 0.196 Uiso 1 1 calc R U . . .
C25A C 0.6384(4) 0.4855(2) 0.47474(19) 0.155(4) Uani 1 1 d G U . . .
H25A H 0.648796 0.504600 0.489429 0.186 Uiso 1 1 calc R U . . .
N4A N 0.4619(5) 0.4496(2) 0.36044(19) 0.160(3) Uani 1 1 d G U . . .
C26A C 0.5097(4) 0.4378(3) 0.3758(2) 0.198(5) Uani 1 1 d G U . . .
H26A H 0.538100 0.455352 0.378662 0.237 Uiso 1 1 calc R U . . .
C27A C 0.5156(3) 0.4002(4) 0.3869(2) 0.180(4) Uani 1 1 d G U . . .
C28A C 0.4736(5) 0.3742(2) 0.3826(2) 0.199(5) Uani 1 1 d DG U . . .
H28A H 0.477557 0.348778 0.390095 0.239 Uiso 1 1 calc R U . . .
C29A C 0.4258(4) 0.3860(3) 0.3673(2) 0.195(5) Uani 1 1 d G U . . .
H29A H 0.397431 0.368464 0.364384 0.234 Uiso 1 1 calc R U . . .
C30A C 0.4200(3) 0.4237(3) 0.35618(18) 0.166(4) Uani 1 1 d G U . . .
H30A H 0.387639 0.431594 0.345812 0.200 Uiso 1 1 calc R U . . .
N1B N 0.4324(5) 0.5638(2) 0.3301(4) 0.223(4) Uani 1 1 d DG U . . .
C1B C 0.4402(5) 0.5731(4) 0.2998(3) 0.255(6) Uani 1 1 d G U . . .
H1B H 0.452939 0.554266 0.286730 0.306 Uiso 1 1 calc R U . . .
C2B C 0.4290(6) 0.6103(5) 0.2887(2) 0.256(6) Uani 1 1 d G U . . .
C3B C 0.4101(6) 0.6381(3) 0.3080(4) 0.271(7) Uani 1 1 d G U . . .
H3B H 0.402592 0.663223 0.300558 0.325 Uiso 1 1 calc R U . . .
C4B C 0.4024(5) 0.6288(4) 0.3384(4) 0.259(6) Uani 1 1 d G U . . .
H4B H 0.389620 0.647604 0.351414 0.310 Uiso 1 1 calc R U . . .
C5B C 0.4135(5) 0.5916(4) 0.3494(2) 0.231(6) Uani 1 1 d G U . . .
H5B H 0.408308 0.585316 0.369929 0.277 Uiso 1 1 calc R U . . .
N2B N 0.4125(5) 0.5288(3) 0.17712(19) 0.200(4) Uani 1 1 d DG U . . .
C6B C 0.4400(4) 0.5573(4) 0.1945(3) 0.239(6) Uani 1 1 d DG U . . .
H6B H 0.475816 0.561993 0.191936 0.287 Uiso 1 1 calc R U . . .
C7B C 0.4145(6) 0.5789(3) 0.2157(3) 0.233(5) Uani 1 1 d G U . . .
C8B C 0.3615(6) 0.5720(4) 0.2195(2) 0.247(6) Uani 1 1 d G U . . .
H8B H 0.344267 0.586607 0.233768 0.297 Uiso 1 1 calc R U . . .
C9B C 0.3340(4) 0.5435(4) 0.2021(3) 0.227(6) Uani 1 1 d G U . . .
H9B H 0.298171 0.538786 0.204636 0.272 Uiso 1 1 calc R U . . .
C10B C 0.3595(5) 0.5219(3) 0.1809(2) 0.228(6) Uani 1 1 d G U . . .
H10B H 0.340897 0.502567 0.169154 0.274 Uiso 1 1 calc R U . . .
N3B N 0.4060(5) 0.4836(3) 0.3028(2) 0.186(4) Uani 1 1 d G U . . .
C21B C 0.4249(4) 0.4537(3) 0.2855(3) 0.214(6) Uani 1 1 d G U . . .
H21B H 0.458665 0.443226 0.291009 0.256 Uiso 1 1 calc R U . . .
C22B C 0.3940(4) 0.4392(3) 0.2601(2) 0.189(5) Uani 1 1 d G U . . .
C23B C 0.3441(4) 0.4547(3) 0.2519(2) 0.234(6) Uani 1 1 d DG U . . .
H23B H 0.323115 0.444902 0.234706 0.281 Uiso 1 1 calc R U . . .
C24B C 0.3251(4) 0.4846(3) 0.2692(3) 0.275(7) Uani 1 1 d G U . . .
H24B H 0.291349 0.495103 0.263677 0.330 Uiso 1 1 calc R U . . .
C25B C 0.3561(6) 0.4991(3) 0.2946(3) 0.233(6) Uani 1 1 d G U . . .
H25B H 0.343241 0.519366 0.306314 0.279 Uiso 1 1 calc R U . . .
N4B N 0.4307(4) 0.4540(3) 0.1589(3) 0.209(4) Uani 1 1 d G U . . .
C26B C 0.4365(5) 0.4443(3) 0.1900(3) 0.201(5) Uani 1 1 d G U . . .
H26B H 0.446265 0.463305 0.204929 0.241 Uiso 1 1 calc R U . . .
C27B C 0.4278(5) 0.4064(4) 0.19917(19) 0.209(5) Uani 1 1 d G U . . .
C28B C 0.4133(5) 0.3782(3) 0.1772(3) 0.220(6) Uani 1 1 d DG U . . .
H28B H 0.407445 0.352625 0.183335 0.264 Uiso 1 1 calc R U . . .
C29B C 0.4075(5) 0.3880(3) 0.1460(3) 0.207(6) Uani 1 1 d G U . . .
H29B H 0.397735 0.368916 0.131156 0.248 Uiso 1 1 calc R U . . .
C30B C 0.4162(5) 0.4258(4) 0.13691(19) 0.204(5) Uani 1 1 d G U . . .
H30B H 0.412289 0.432402 0.115863 0.245 Uiso 1 1 calc R U . . .
N1C N 0.4759(6) 0.5618(3) 0.1266(2) 0.216(4) Uani 1 1 d DG U . . .
C1C C 0.5293(6) 0.5661(4) 0.1226(2) 0.226(6) Uani 1 1 d G U . . .
H1C H 0.550874 0.544146 0.121224 0.272 Uiso 1 1 calc R U . . .
C2C C 0.5508(4) 0.6029(5) 0.1205(3) 0.231(5) Uani 1 1 d G U . . .
C3C C 0.5190(7) 0.6354(3) 0.1225(3) 0.241(6) Uani 1 1 d G U . . .
H3C H 0.533518 0.660334 0.121136 0.289 Uiso 1 1 calc R U . . .
C4C C 0.4655(6) 0.6311(3) 0.1265(3) 0.257(6) Uani 1 1 d G U . . .
H4C H 0.443987 0.653042 0.127834 0.309 Uiso 1 1 calc R U . . .
C5C C 0.4440(4) 0.5942(5) 0.1285(3) 0.243(6) Uani 1 1 d G U . . .
H5C H 0.407899 0.591303 0.131228 0.292 Uiso 1 1 calc R U . . .
N2C N 0.6682(5) 0.5224(3) 0.0463(3) 0.204(5) Uani 1 1 d G U . . .
C6C C 0.6747(4) 0.5481(4) 0.0709(3) 0.218(6) Uani 1 1 d G U . . .
H6C H 0.707101 0.549076 0.083283 0.261 Uiso 1 1 calc R U . . .
C7C C 0.6334(7) 0.5723(3) 0.0774(2) 0.221(5) Uani 1 1 d DG U . . .
C8C C 0.5855(5) 0.5709(3) 0.0591(3) 0.210(5) Uani 1 1 d G U . . .
H8C H 0.557506 0.587272 0.063468 0.252 Uiso 1 1 calc R U . . .
C9C C 0.5789(5) 0.5452(4) 0.0345(3) 0.253(7) Uani 1 1 d G U . . .
H9C H 0.546537 0.544242 0.022125 0.304 Uiso 1 1 calc R U . . .
C10C C 0.6203(7) 0.5210(3) 0.0280(2) 0.242(7) Uani 1 1 d G U . . .
H10C H 0.615850 0.503628 0.011361 0.290 Uiso 1 1 calc R U . . .
N3C N 0.4978(5) 0.4831(3) 0.1097(3) 0.203(4) Uani 1 1 d G U . . .
C21C C 0.5410(5) 0.4596(4) 0.1184(2) 0.210(5) Uani 1 1 d DG U . . .
H21C H 0.553727 0.457621 0.139365 0.252 Uiso 1 1 calc R U . A 2
C22C C 0.5655(4) 0.4390(3) 0.0963(3) 0.215(5) Uani 1 1 d G U . . .
C23C C 0.5468(6) 0.4419(3) 0.0653(3) 0.232(6) Uani 1 1 d G U . . .
H23C H 0.563296 0.427918 0.050340 0.278 Uiso 1 1 calc R U . . .
C24C C 0.5036(6) 0.4654(4) 0.0565(2) 0.213(6) Uani 1 1 d G U . . .
H24C H 0.490878 0.467402 0.035613 0.256 Uiso 1 1 calc R U . . .
C25C C 0.4791(4) 0.4861(3) 0.0787(3) 0.211(6) Uani 1 1 d G U . . .
H25C H 0.449883 0.501996 0.072761 0.253 Uiso 1 1 calc R U . . .
N4H N 0.5686(2) -0.05496(14) 0.08774(13) 0.0881(19) Uani 1 1 d G U . . .
C26H C 0.5555(2) -0.05985(15) 0.11781(12) 0.086(2) Uani 1 1 d G U . . .
H26H H 0.554382 -0.038325 0.130958 0.103 Uiso 1 1 calc R U . . .
C27H C 0.5440(3) -0.09658(18) 0.12844(10) 0.091(2) Uani 1 1 d G U . . .
C28H C 0.5456(3) -0.12842(14) 0.10899(14) 0.102(3) Uani 1 1 d G U . . .
H28H H 0.537846 -0.153255 0.116182 0.122 Uiso 1 1 calc R U . . .
C29H C 0.5588(3) -0.12352(15) 0.07892(13) 0.103(3) Uani 1 1 d G U . . .
H29H H 0.559896 -0.145052 0.065772 0.124 Uiso 1 1 calc R U . . .
C30H C 0.5703(2) -0.08679(18) 0.06829(10) 0.093(3) Uani 1 1 d G U . . .
H30H H 0.579190 -0.083485 0.047954 0.111 Uiso 1 1 calc R U . . .
N4F N 0.7206(5) 0.4403(4) 0.0543(4) 0.233(6) Uani 1 1 d G U . . .
C26F C 0.7271(5) 0.4072(5) 0.0368(2) 0.253(7) Uani 1 1 d G U . . .
H26F H 0.746434 0.408482 0.019384 0.303 Uiso 1 1 calc R U . . .
C27F C 0.7050(6) 0.3723(4) 0.0450(3) 0.222(6) Uani 1 1 d G U . . .
H27F H 0.709452 0.349961 0.033221 0.266 Uiso 1 1 calc R U . . .
C28F C 0.6764(5) 0.3705(4) 0.0708(4) 0.252(7) Uani 1 1 d G U . . .
H28F H 0.661527 0.346871 0.076347 0.303 Uiso 1 1 calc R U . . .
C29F C 0.6699(5) 0.4035(5) 0.0882(3) 0.224(5) Uani 1 1 d G U . . .
C30F C 0.6920(6) 0.4385(4) 0.0800(3) 0.224(6) Uani 1 1 d G U . . .
H30F H 0.687565 0.460823 0.091801 0.269 Uiso 1 1 calc R U . . .
C11A C 0.6166(7) 0.6228(5) 0.3746(3) 0.223(5) Uani 1 1 d D U . . .
H11A H 0.585792 0.638192 0.365905 0.268 Uiso 1 1 calc R U . . .
C12A C 0.6608(7) 0.6522(4) 0.3706(4) 0.234(6) Uani 1 1 d D U . . .
H12A H 0.650127 0.678295 0.376351 0.281 Uiso 1 1 calc R U . . .
H12B H 0.693310 0.645071 0.383188 0.281 Uiso 1 1 calc R U . . .
C13A C 0.6684(7) 0.6502(5) 0.3369(4) 0.261(7) Uani 1 1 d D U . . .
H13A H 0.702403 0.661321 0.332377 0.313 Uiso 1 1 calc R U . . .
H13B H 0.639589 0.662899 0.324191 0.313 Uiso 1 1 calc R U . . .
C14A C 0.6673(7) 0.6066(6) 0.3327(3) 0.286(8) Uani 1 1 d D U . . .
H14A H 0.663032 0.599613 0.310762 0.344 Uiso 1 1 calc R U . . .
H14B H 0.699816 0.594648 0.342300 0.344 Uiso 1 1 calc R U . . .
C15A C 0.6199(7) 0.5944(4) 0.3487(4) 0.277(7) Uani 1 1 d D U . . .
H15A H 0.587722 0.595288 0.334485 0.333 Uiso 1 1 calc R U . . .
H15B H 0.624528 0.567990 0.356822 0.333 Uiso 1 1 calc R U . . .
C11B C 0.5077(5) 0.6142(4) 0.2419(3) 0.223(5) Uani 1 1 d D U . . .
H11B H 0.506833 0.598509 0.222775 0.267 Uiso 1 1 calc R U . . .
C12B C 0.5312(4) 0.6529(5) 0.2327(5) 0.286(6) Uani 1 1 d D U . . .
H12C H 0.516164 0.660678 0.212033 0.343 Uiso 1 1 calc R U . . .
H12D H 0.523859 0.673198 0.247400 0.343 Uiso 1 1 calc R U . . .
C13B C 0.5892(5) 0.6462(4) 0.2330(4) 0.301(7) Uani 1 1 d D U . . .
H13C H 0.608931 0.669150 0.240646 0.361 Uiso 1 1 calc R U . . .
H13D H 0.598726 0.640302 0.212144 0.361 Uiso 1 1 calc R U . . .
C14B C 0.6010(5) 0.6126(6) 0.2540(3) 0.282(7) Uani 1 1 d D U . . .
H14C H 0.620887 0.592939 0.243573 0.339 Uiso 1 1 calc R U . . .
H14D H 0.622805 0.621079 0.272518 0.339 Uiso 1 1 calc R U . . .
C15B C 0.5506(7) 0.5956(4) 0.2629(4) 0.284(7) Uani 1 1 d D U . . .
H15C H 0.545822 0.601300 0.284500 0.340 Uiso 1 1 calc R U . . .
H15D H 0.550330 0.567406 0.260022 0.340 Uiso 1 1 calc R U . . .
C11C C 0.6717(9) 0.6021(5) 0.1448(3) 0.252(6) Uani 1 1 d D U . . .
H11C H 0.706224 0.608792 0.137287 0.302 Uiso 1 1 calc R U . . .
C12C C 0.6852(6) 0.5631(4) 0.1600(4) 0.285(7) Uani 1 1 d D U . . .
H12E H 0.656543 0.544581 0.154764 0.342 Uiso 1 1 calc R U . . .
H12F H 0.717731 0.552741 0.152565 0.342 Uiso 1 1 calc R U . . .
C13C C 0.6927(10) 0.5687(5) 0.1937(3) 0.316(8) Uani 1 1 d D U . . .
H13E H 0.725054 0.555846 0.202514 0.379 Uiso 1 1 calc R U . . .
H13F H 0.662507 0.558320 0.203614 0.379 Uiso 1 1 calc R U . . .
C14C C 0.6967(5) 0.6116(6) 0.1980(3) 0.343(8) Uani 1 1 d D U . . .
H14E H 0.680056 0.619226 0.216559 0.412 Uiso 1 1 calc R U . . .
H14F H 0.734012 0.619351 0.200697 0.412 Uiso 1 1 calc R U . . .
C15C C 0.6696(8) 0.6312(4) 0.1704(4) 0.292(7) Uani 1 1 d D U . . .
H15E H 0.688194 0.655077 0.165651 0.351 Uiso 1 1 calc R U . . .
H15F H 0.632932 0.637572 0.173701 0.351 Uiso 1 1 calc R U . . .
C11G C 0.5174(4) 0.1283(3) 0.3151(2) 0.131(3) Uani 1 1 d D U . . .
H11G H 0.532145 0.102069 0.312597 0.157 Uiso 1 1 calc R U . . .
C12G C 0.5077(5) 0.1448(4) 0.2827(2) 0.165(4) Uani 1 1 d D U . . .
H12G H 0.515826 0.125260 0.267503 0.198 Uiso 1 1 calc R U . . .
H12H H 0.470421 0.152246 0.278547 0.198 Uiso 1 1 calc R U . . .
C13G C 0.5424(6) 0.1792(4) 0.2805(3) 0.200(6) Uani 1 1 d D U . . .
H13G H 0.525348 0.202958 0.287072 0.240 Uiso 1 1 calc R U . . .
H13H H 0.552951 0.182686 0.259605 0.240 Uiso 1 1 calc R U . . .
C14G C 0.5882(5) 0.1677(4) 0.3028(3) 0.197(6) Uani 1 1 d D U . . .
H14G H 0.609544 0.147669 0.293934 0.236 Uiso 1 1 calc R U . . .
H14H H 0.610794 0.190080 0.308537 0.236 Uiso 1 1 calc R U . . .
C15G C 0.5628(5) 0.1526(4) 0.3300(2) 0.186(5) Uani 1 1 d D U . . .
H15G H 0.549790 0.173722 0.342305 0.223 Uiso 1 1 calc R U . . .
H15H H 0.587610 0.136676 0.343253 0.223 Uiso 1 1 calc R U . . .
C11H C 0.5953(4) 0.1004(3) 0.1856(2) 0.122(3) Uani 1 1 d D U . . .
H11H H 0.618289 0.100797 0.168441 0.146 Uiso 1 1 calc R U . . .
C12H C 0.6083(4) 0.0615(3) 0.2016(3) 0.140(4) Uani 1 1 d D U . . .
H12I H 0.580734 0.054521 0.215007 0.168 Uiso 1 1 calc R U . . .
H12J H 0.610746 0.040944 0.186300 0.168 Uiso 1 1 calc R U . . .
C13H C 0.6601(5) 0.0666(3) 0.2203(3) 0.157(4) Uani 1 1 d D U . . .
H13I H 0.688998 0.055822 0.209426 0.189 Uiso 1 1 calc R U . . .
H13J H 0.659914 0.053744 0.240336 0.189 Uiso 1 1 calc R U . . .
C14H C 0.6665(5) 0.1094(3) 0.2243(3) 0.169(5) Uani 1 1 d D U . . .
H14I H 0.669349 0.115934 0.246288 0.203 Uiso 1 1 calc R U . . .
H14J H 0.699106 0.117910 0.215780 0.203 Uiso 1 1 calc R U . . .
C15H C 0.6202(5) 0.1298(3) 0.2081(3) 0.160(4) Uani 1 1 d D U . . .
H15I H 0.631623 0.152758 0.197213 0.192 Uiso 1 1 calc R U . . .
H15J H 0.595259 0.137864 0.222790 0.192 Uiso 1 1 calc R U . . .
C11I C 0.7913(6) 0.1348(3) 0.0966(2) 0.152(4) Uani 1 1 d D U . . .
H11I H 0.828845 0.141398 0.094546 0.182 Uiso 1 1 calc R U . . .
C12I C 0.7632(7) 0.1715(3) 0.1063(3) 0.199(5) Uani 1 1 d D U . . .
H12K H 0.784701 0.194374 0.102670 0.239 Uiso 1 1 calc R U . . .
H12L H 0.728985 0.174255 0.094034 0.239 Uiso 1 1 calc R U . . .
C13I C 0.7550(7) 0.1687(4) 0.1395(3) 0.207(6) Uani 1 1 d D U . . .
H13K H 0.776032 0.188271 0.151379 0.248 Uiso 1 1 calc R U . . .
H13L H 0.717581 0.172576 0.142611 0.248 Uiso 1 1 calc R U . . .
C14I C 0.7721(7) 0.1293(4) 0.1495(2) 0.187(5) Uani 1 1 d D U . . .
H14K H 0.742736 0.115659 0.157863 0.224 Uiso 1 1 calc R U . . .
H14L H 0.801337 0.131081 0.165795 0.224 Uiso 1 1 calc R U . . .
C15I C 0.7898(7) 0.1071(3) 0.1228(3) 0.181(5) Uani 1 1 d D U . . .
H15K H 0.764965 0.085926 0.117142 0.218 Uiso 1 1 calc R U . . .
H15L H 0.824940 0.095925 0.128190 0.218 Uiso 1 1 calc R U . . .
C16A C 0.5777(5) 0.6626(6) 0.4280(4) 0.238(5) Uani 1 1 d D U . . .
H16A H 0.604390 0.683104 0.426017 0.285 Uiso 1 1 calc R U . . .
C17A C 0.5538(5) 0.6646(6) 0.4588(3) 0.268(7) Uani 1 1 d D U . . .
H17A H 0.551073 0.638568 0.467564 0.322 Uiso 1 1 calc R U . . .
H17B H 0.575944 0.680512 0.473497 0.322 Uiso 1 1 calc R U . . .
C18A C 0.5003(6) 0.6821(7) 0.4528(3) 0.294(8) Uani 1 1 d D U . . .
H18A H 0.473432 0.665046 0.460304 0.353 Uiso 1 1 calc R U . . .
H18B H 0.498917 0.707128 0.463312 0.353 Uiso 1 1 calc R U . . .
C19A C 0.4903(7) 0.6874(7) 0.4191(3) 0.298(7) Uani 1 1 d D U . . .
H19A H 0.491665 0.715018 0.413919 0.358 Uiso 1 1 calc R U . . .
H19B H 0.455018 0.677611 0.411922 0.358 Uiso 1 1 calc R U . . .
C20A C 0.5314(8) 0.6659(6) 0.4037(3) 0.275(6) Uani 1 1 d D U . . .
H20A H 0.541534 0.680107 0.385668 0.330 Uiso 1 1 calc R U . . .
H20B H 0.518489 0.640182 0.397083 0.330 Uiso 1 1 calc R U . . .
C16B C 0.3994(7) 0.6728(6) 0.2365(3) 0.256(5) Uani 1 1 d D U . . .
H16B H 0.421770 0.692680 0.247727 0.308 Uiso 1 1 calc R U . . .
C17B C 0.3438(8) 0.6783(7) 0.2469(4) 0.302(7) Uani 1 1 d D U . . .
H17C H 0.336312 0.658221 0.261834 0.362 Uiso 1 1 calc R U . . .
H17D H 0.340706 0.703699 0.256562 0.362 Uiso 1 1 calc R U . . .
C18B C 0.3063(6) 0.6751(7) 0.2185(5) 0.315(8) Uani 1 1 d D U . . .
H18C H 0.273980 0.690068 0.220472 0.377 Uiso 1 1 calc R U . . .
H18D H 0.296913 0.648085 0.213861 0.377 Uiso 1 1 calc R U . . .
C19B C 0.3381(8) 0.6921(8) 0.1943(4) 0.348(9) Uani 1 1 d D U . . .
H19C H 0.331695 0.720026 0.192623 0.418 Uiso 1 1 calc R U . . .
H19D H 0.327406 0.680242 0.174212 0.418 Uiso 1 1 calc R U . . .
C20B C 0.3957(7) 0.6845(6) 0.2032(4) 0.305(7) Uani 1 1 d D U . . .
H20C H 0.408735 0.663728 0.190558 0.366 Uiso 1 1 calc R U . . .
H20D H 0.416700 0.707900 0.200509 0.366 Uiso 1 1 calc R U . . .
C16C C 0.6405(7) 0.6617(6) 0.0951(3) 0.239(5) Uani 1 1 d D U . . .
H16C H 0.629529 0.680693 0.110285 0.287 Uiso 1 1 calc R U . . .
C17C C 0.6053(6) 0.6691(5) 0.0648(4) 0.277(7) Uani 1 1 d D U . . .
H17E H 0.592143 0.644441 0.055856 0.333 Uiso 1 1 calc R U . . .
H17F H 0.574769 0.685069 0.068853 0.333 Uiso 1 1 calc R U . . .
C18C C 0.6376(7) 0.6892(6) 0.0431(3) 0.277(8) Uani 1 1 d D U . . .
H18E H 0.618300 0.711247 0.033296 0.333 Uiso 1 1 calc R U . . .
H18F H 0.647562 0.671534 0.026961 0.333 Uiso 1 1 calc R U . . .
C19C C 0.6856(7) 0.7027(5) 0.0630(4) 0.280(8) Uani 1 1 d D U . . .
H19E H 0.716214 0.704634 0.050901 0.336 Uiso 1 1 calc R U . . .
H19F H 0.679197 0.728144 0.071917 0.336 Uiso 1 1 calc R U . . .
C20C C 0.6957(6) 0.6730(6) 0.0881(4) 0.252(6) Uani 1 1 d D U . . .
H20E H 0.715724 0.684145 0.106339 0.302 Uiso 1 1 calc R U . . .
H20F H 0.715065 0.650713 0.080952 0.302 Uiso 1 1 calc R U . . .
C16G C 0.4230(4) 0.1675(3) 0.3410(2) 0.116(3) Uani 1 1 d D U . . .
H16G H 0.446880 0.188897 0.348426 0.139 Uiso 1 1 calc R U . . .
C17G C 0.3784(4) 0.1659(3) 0.3620(2) 0.130(4) Uani 1 1 d D U . . .
H17G H 0.371442 0.139061 0.367699 0.156 Uiso 1 1 calc R U . . .
H17H H 0.387963 0.180685 0.380976 0.156 Uiso 1 1 calc R U . . .
C18G C 0.3306(4) 0.1830(5) 0.3448(3) 0.189(5) Uani 1 1 d D U . . .
H18G H 0.315334 0.203230 0.357118 0.227 Uiso 1 1 calc R U . . .
H18H H 0.303691 0.163063 0.339817 0.227 Uiso 1 1 calc R U . . .
C19G C 0.3489(5) 0.1999(4) 0.3159(3) 0.169(5) Uani 1 1 d D U . . .
H19G H 0.321544 0.196760 0.298665 0.203 Uiso 1 1 calc R U . . .
H19H H 0.356348 0.227597 0.318683 0.203 Uiso 1 1 calc R U . . .
C20G C 0.3977(5) 0.1789(4) 0.30943(19) 0.147(4) Uani 1 1 d D U . . .
H20G H 0.421305 0.195690 0.298768 0.176 Uiso 1 1 calc R U . . .
H20H H 0.389148 0.155938 0.296697 0.176 Uiso 1 1 calc R U . . .
C16H C 0.5257(4) 0.1606(3) 0.1477(2) 0.124(3) Uani 1 1 d D U . . .
H16H H 0.531512 0.179951 0.164462 0.148 Uiso 1 1 calc R U . . .
C17H C 0.4724(4) 0.1702(4) 0.1303(3) 0.157(4) Uani 1 1 d D U . . .
H17I H 0.454162 0.146343 0.123422 0.188 Uiso 1 1 calc R U . . .
H17J H 0.450194 0.184140 0.143905 0.188 Uiso 1 1 calc R U . . .
C18H C 0.4815(5) 0.1948(5) 0.1032(3) 0.192(5) Uani 1 1 d D U . . .
H18I H 0.465278 0.182971 0.084108 0.230 Uiso 1 1 calc R U . . .
H18J H 0.466321 0.220618 0.105329 0.230 Uiso 1 1 calc R U . . .
C19H C 0.5396(5) 0.1971(4) 0.1027(3) 0.197(6) Uani 1 1 d D U . . .
H19I H 0.551546 0.223446 0.108024 0.237 Uiso 1 1 calc R U . . .
H19J H 0.549204 0.191289 0.081883 0.237 Uiso 1 1 calc R U . . .
C20H C 0.5665(4) 0.1690(4) 0.1252(3) 0.173(4) Uani 1 1 d D U . . .
H20I H 0.598471 0.180428 0.135828 0.207 Uiso 1 1 calc R U . . .
H20J H 0.576171 0.145281 0.114695 0.207 Uiso 1 1 calc R U . . .
C16I C 0.7724(4) 0.1585(4) 0.0300(2) 0.134(3) Uani 1 1 d D U . . .
H16I H 0.752816 0.181036 0.037200 0.161 Uiso 1 1 calc R U . . .
C17I C 0.7525(5) 0.1535(4) -0.0041(2) 0.164(4) Uani 1 1 d D U . . .
H17K H 0.751171 0.125949 -0.009494 0.197 Uiso 1 1 calc R U . . .
H17L H 0.716761 0.164269 -0.007978 0.197 Uiso 1 1 calc R U . . .
C18I C 0.7896(6) 0.1742(5) -0.0230(2) 0.197(6) Uani 1 1 d D U . . .
H18K H 0.803360 0.156514 -0.037929 0.237 Uiso 1 1 calc R U . . .
H18L H 0.771396 0.195673 -0.034296 0.237 Uiso 1 1 calc R U . . .
C19I C 0.8332(5) 0.1891(4) -0.0012(3) 0.170(5) Uani 1 1 d D U . . .
H19K H 0.831057 0.217365 -0.000040 0.203 Uiso 1 1 calc R U . . .
H19L H 0.867294 0.182197 -0.008591 0.203 Uiso 1 1 calc R U . . .
C20I C 0.8292(4) 0.1719(4) 0.0302(2) 0.156(4) Uani 1 1 d D U . . .
H20K H 0.837426 0.191347 0.046345 0.187 Uiso 1 1 calc R U . . .
H20L H 0.853655 0.150062 0.033791 0.187 Uiso 1 1 calc R U . . .
C31A C 0.6286(6) 0.3809(4) 0.3772(3) 0.187(5) Uani 1 1 d D U . . .
H31A H 0.634175 0.407667 0.370043 0.224 Uiso 1 1 calc R U . . .
C32A C 0.6071(5) 0.3600(5) 0.3477(3) 0.211(5) Uani 1 1 d D U . . .
H32A H 0.580177 0.340908 0.352175 0.253 Uiso 1 1 calc R U . . .
H32B H 0.591280 0.378453 0.332472 0.253 Uiso 1 1 calc R U . . .
C33A C 0.6538(7) 0.3404(5) 0.3361(3) 0.234(7) Uani 1 1 d D U . . .
H33A H 0.671105 0.357336 0.321973 0.281 Uiso 1 1 calc R U . . .
H33B H 0.643384 0.316256 0.325371 0.281 Uiso 1 1 calc R U . . .
C34A C 0.6893(6) 0.3327(5) 0.3648(4) 0.240(7) Uani 1 1 d D U . . .
H34A H 0.726103 0.330082 0.359968 0.288 Uiso 1 1 calc R U . . .
H34B H 0.678791 0.308689 0.374657 0.288 Uiso 1 1 calc R U . . .
C35A C 0.6834(6) 0.3668(5) 0.3858(3) 0.214(6) Uani 1 1 d D U . . .
H35A H 0.687985 0.358934 0.407508 0.257 Uiso 1 1 calc R U . . .
H35B H 0.709431 0.386976 0.382318 0.257 Uiso 1 1 calc R U . . .
C31B C 0.4877(5) 0.3921(5) 0.2488(4) 0.209(4) Uani 1 1 d D U . . .
H31B H 0.485381 0.379746 0.269194 0.251 Uiso 1 1 calc R U . . .
C32B C 0.5373(7) 0.4159(4) 0.2585(4) 0.239(4) Uani 1 1 d D U . . .
H32C H 0.534439 0.441315 0.248505 0.287 Uiso 1 1 calc R U . . .
H32D H 0.540195 0.419855 0.280883 0.287 Uiso 1 1 calc R U . . .
C33B C 0.5856(5) 0.3956(5) 0.2496(4) 0.251(5) Uani 1 1 d D U . . .
H33C H 0.598237 0.407184 0.231074 0.301 Uiso 1 1 calc R U . . .
H33D H 0.614104 0.396467 0.266395 0.301 Uiso 1 1 calc R U . . .
C34B C 0.5671(6) 0.3551(5) 0.2436(4) 0.249(5) Uani 1 1 d D U . . .
H34C H 0.573429 0.339437 0.262326 0.299 Uiso 1 1 calc R U . . .
H34D H 0.586315 0.343355 0.227368 0.299 Uiso 1 1 calc R U . . .
C35B C 0.5091(5) 0.3567(4) 0.2335(4) 0.235(4) Uani 1 1 d D U . . .
H35C H 0.491405 0.333198 0.239948 0.282 Uiso 1 1 calc R U . . .
H35D H 0.503257 0.358892 0.210987 0.282 Uiso 1 1 calc R U . . .
C31C C 0.6473(6) 0.4186(5) 0.1602(3) 0.252(5) Uani 1 1 d D U . . .
H31C H 0.618905 0.425555 0.173364 0.303 Uiso 1 1 calc R U . . .
C32C C 0.6821(7) 0.3850(4) 0.1741(3) 0.272(7) Uani 1 1 d D U . . .
H32E H 0.660314 0.363786 0.180905 0.327 Uiso 1 1 calc R U . . .
H32F H 0.705236 0.374923 0.159070 0.327 Uiso 1 1 calc R U . . .
C33C C 0.7138(9) 0.4035(6) 0.2009(4) 0.332(9) Uani 1 1 d D U . . .
H33E H 0.750001 0.393276 0.203166 0.398 Uiso 1 1 calc R U . . .
H33F H 0.697372 0.398895 0.220101 0.398 Uiso 1 1 calc R U . . .
C34C C 0.7135(9) 0.4459(5) 0.1930(5) 0.335(8) Uani 1 1 d D U . . .
H34E H 0.692686 0.460376 0.207082 0.402 Uiso 1 1 calc R U . . .
H34F H 0.749754 0.456140 0.195062 0.402 Uiso 1 1 calc R U . . .
C35C C 0.6895(8) 0.4502(4) 0.1603(4) 0.306(7) Uani 1 1 d D U . . .
H35E H 0.715194 0.444890 0.145327 0.367 Uiso 1 1 calc R U . . .
H35F H 0.673925 0.475897 0.156389 0.367 Uiso 1 1 calc R U . . .
C31G C 0.5304(4) -0.1164(3) 0.3251(2) 0.129(3) Uani 1 1 d D U . . .
H31G H 0.543586 -0.090121 0.320855 0.155 Uiso 1 1 calc R U . . .
C32G C 0.5375(5) -0.1390(4) 0.2952(2) 0.173(5) Uani 1 1 d D U . . .
H32G H 0.507074 -0.156001 0.290003 0.207 Uiso 1 1 calc R U . . .
H32H H 0.540636 -0.121043 0.278023 0.207 Uiso 1 1 calc R U . . .
C33G C 0.5868(6) -0.1622(4) 0.3013(3) 0.202(6) Uani 1 1 d D U . . .
H33G H 0.618142 -0.147249 0.296961 0.243 Uiso 1 1 calc R U . . .
H33H H 0.585290 -0.186098 0.289183 0.243 Uiso 1 1 calc R U . . .
C34G C 0.5865(7) -0.1705(4) 0.3356(3) 0.214(6) Uani 1 1 d D U . . .
H34G H 0.560430 -0.190485 0.339349 0.257 Uiso 1 1 calc R U . . .
H34H H 0.621478 -0.178884 0.344572 0.257 Uiso 1 1 calc R U . . .
C35G C 0.5715(5) -0.1322(4) 0.3490(2) 0.168(5) Uani 1 1 d D U . . .
H35G H 0.556881 -0.135717 0.368868 0.201 Uiso 1 1 calc R U . . .
H35H H 0.602215 -0.114848 0.351843 0.201 Uiso 1 1 calc R U . . .
C31H C 0.5742(3) -0.0906(3) 0.1993(2) 0.110(3) Uani 1 1 d D U . . .
H31H H 0.557965 -0.091296 0.219107 0.132 Uiso 1 1 calc R U . . .
C32H C 0.6178(4) -0.1216(3) 0.2021(3) 0.147(4) Uani 1 1 d D U . . .
H32I H 0.605489 -0.145075 0.211796 0.176 Uiso 1 1 calc R U . . .
H32J H 0.628799 -0.128239 0.181713 0.176 Uiso 1 1 calc R U . . .
C33H C 0.6621(4) -0.1033(3) 0.2217(3) 0.148(4) Uani 1 1 d D U . . .
H33I H 0.696086 -0.109770 0.213993 0.178 Uiso 1 1 calc R U . . .
H33J H 0.662426 -0.112449 0.243052 0.178 Uiso 1 1 calc R U . . .
C34H C 0.6528(4) -0.0604(3) 0.2201(3) 0.146(4) Uani 1 1 d D U . . .
H34I H 0.648583 -0.050211 0.240788 0.175 Uiso 1 1 calc R U . . .
H34J H 0.683009 -0.047430 0.212125 0.175 Uiso 1 1 calc R U . . .
C35H C 0.6039(4) -0.0532(3) 0.1993(3) 0.138(4) Uani 1 1 d D U . . .
H35I H 0.612594 -0.046505 0.178509 0.165 Uiso 1 1 calc R U . . .
H35J H 0.583142 -0.032052 0.207261 0.165 Uiso 1 1 calc R U . . .
C31I C 0.7456(5) -0.1178(3) 0.1070(2) 0.147(4) Uani 1 1 d D U . . .
H31I H 0.706662 -0.115603 0.106640 0.176 Uiso 1 1 calc R U . . .
C32I C 0.7688(6) -0.0882(3) 0.1307(3) 0.160(4) Uani 1 1 d D U . . .
H32K H 0.806270 -0.083570 0.128080 0.192 Uiso 1 1 calc R U . . .
H32L H 0.749712 -0.063616 0.128220 0.192 Uiso 1 1 calc R U . . .
C33I C 0.7628(7) -0.1054(4) 0.1619(2) 0.182(5) Uani 1 1 d D U . . .
H33K H 0.794145 -0.100200 0.176140 0.218 Uiso 1 1 calc R U . . .
H33L H 0.731588 -0.094732 0.170610 0.218 Uiso 1 1 calc R U . . .
C34I C 0.7564(7) -0.1480(3) 0.1561(2) 0.183(5) Uani 1 1 d D U . . .
H34K H 0.784015 -0.162305 0.168547 0.220 Uiso 1 1 calc R U . . .
H34L H 0.721877 -0.156642 0.161921 0.220 Uiso 1 1 calc R U . . .
C35I C 0.7604(6) -0.1560(3) 0.1225(3) 0.169(4) Uani 1 1 d D U . . .
H35K H 0.735757 -0.176492 0.115023 0.203 Uiso 1 1 calc R U . . .
H35L H 0.796408 -0.163631 0.118768 0.203 Uiso 1 1 calc R U . . .
C36A C 0.5777(5) 0.3449(5) 0.4253(3) 0.205(5) Uani 1 1 d D U . . .
H36A H 0.567543 0.326637 0.408231 0.246 Uiso 1 1 calc R U . . .
C37A C 0.6214(5) 0.3236(5) 0.4443(4) 0.239(6) Uani 1 1 d D U . . .
H37A H 0.637526 0.304195 0.431648 0.287 Uiso 1 1 calc R U . . .
H37B H 0.648879 0.341753 0.452454 0.287 Uiso 1 1 calc R U . . .
C38A C 0.5957(7) 0.3044(5) 0.4702(3) 0.244(7) Uani 1 1 d D U . . .
H38A H 0.583454 0.278240 0.464574 0.293 Uiso 1 1 calc R U . . .
H38B H 0.619855 0.303226 0.489101 0.293 Uiso 1 1 calc R U . . .
C39A C 0.5506(7) 0.3308(6) 0.4739(3) 0.253(7) Uani 1 1 d D U . . .
H39A H 0.562359 0.352559 0.487338 0.303 Uiso 1 1 calc R U . . .
H39B H 0.522696 0.316934 0.483531 0.303 Uiso 1 1 calc R U . . .
C40A C 0.5294(5) 0.3457(5) 0.4430(4) 0.241(6) Uani 1 1 d D U . . .
H40A H 0.515547 0.372053 0.444467 0.289 Uiso 1 1 calc R U . . .
H40B H 0.501472 0.328815 0.433504 0.289 Uiso 1 1 calc R U . . .
C36B C 0.3835(6) 0.3556(4) 0.2482(3) 0.218(5) Uani 1 1 d D U . . .
H36B H 0.414714 0.338656 0.247185 0.262 Uiso 1 1 calc R U . . .
C37B C 0.3765(8) 0.3465(4) 0.2819(3) 0.251(6) Uani 1 1 d D U . . .
H37C H 0.411198 0.344211 0.293713 0.301 Uiso 1 1 calc R U . . .
H37D H 0.356721 0.367259 0.290973 0.301 Uiso 1 1 calc R U . . .
C38B C 0.3473(9) 0.3094(5) 0.2830(3) 0.293(8) Uani 1 1 d D U . . .
H38C H 0.311322 0.313711 0.288819 0.351 Uiso 1 1 calc R U . . .
H38D H 0.365652 0.291433 0.297777 0.351 Uiso 1 1 calc R U . . .
C39B C 0.3461(9) 0.2939(4) 0.2506(4) 0.301(8) Uani 1 1 d D U . . .
H39C H 0.377312 0.277816 0.248225 0.362 Uiso 1 1 calc R U . . .
H39D H 0.314266 0.278343 0.245441 0.362 Uiso 1 1 calc R U . . .
C40B C 0.3461(7) 0.3288(5) 0.2301(3) 0.271(7) Uani 1 1 d D U . . .
H40C H 0.358860 0.322414 0.210136 0.326 Uiso 1 1 calc R U . . .
H40D H 0.310654 0.340179 0.226671 0.326 Uiso 1 1 calc R U . . .
C36C C 0.5856(6) 0.3510(6) 0.1161(3) 0.234(5) Uani 1 1 d D U . . .
H36C H 0.612727 0.331053 0.121973 0.281 Uiso 1 1 calc R U . . .
C37C C 0.5398(7) 0.3458(6) 0.1361(3) 0.249(6) Uani 1 1 d D U . . .
H37E H 0.551710 0.331653 0.155042 0.299 Uiso 1 1 calc R U . . .
H37F H 0.526270 0.371104 0.141947 0.299 Uiso 1 1 calc R U . . .
C38C C 0.4975(7) 0.3236(6) 0.1179(4) 0.274(8) Uani 1 1 d D U . . .
H38E H 0.464369 0.338426 0.116022 0.329 Uiso 1 1 calc R U . . .
H38F H 0.491231 0.298902 0.127989 0.329 Uiso 1 1 calc R U . . .
C39C C 0.5162(7) 0.3169(5) 0.0869(4) 0.264(7) Uani 1 1 d D U . . .
H39E H 0.487708 0.322591 0.070742 0.316 Uiso 1 1 calc R U . . .
H39F H 0.526670 0.289767 0.084848 0.316 Uiso 1 1 calc R U . . .
C40C C 0.5625(7) 0.3429(5) 0.0835(3) 0.263(6) Uani 1 1 d D U . . .
H40E H 0.551038 0.367003 0.073007 0.316 Uiso 1 1 calc R U . . .
H40F H 0.588513 0.330107 0.071655 0.316 Uiso 1 1 calc R U . . .
C36G C 0.4326(4) -0.1535(3) 0.3538(2) 0.130(3) Uani 1 1 d D U . . .
H36G H 0.439504 -0.176109 0.340761 0.156 Uiso 1 1 calc R U . . .
C37G C 0.4572(4) -0.1616(4) 0.3866(2) 0.146(4) Uani 1 1 d D U . . .
H37G H 0.488945 -0.177755 0.386264 0.176 Uiso 1 1 calc R U . . .
H37H H 0.466710 -0.137439 0.397485 0.176 Uiso 1 1 calc R U . . .
C38G C 0.4147(5) -0.1826(4) 0.4015(3) 0.171(5) Uani 1 1 d D U . . .
H38G H 0.416442 -0.210455 0.397523 0.206 Uiso 1 1 calc R U . . .
H38H H 0.418155 -0.178200 0.423812 0.206 Uiso 1 1 calc R U . . .
C39G C 0.3644(4) -0.1660(5) 0.3870(3) 0.204(5) Uani 1 1 d D U . . .
H39G H 0.352462 -0.145042 0.399921 0.244 Uiso 1 1 calc R U . . .
H39H H 0.336939 -0.186016 0.385107 0.244 Uiso 1 1 calc R U . . .
C40G C 0.3736(4) -0.1508(4) 0.3560(2) 0.138(4) Uani 1 1 d D U . . .
H40G H 0.361773 -0.123798 0.353780 0.166 Uiso 1 1 calc R U . . .
H40H H 0.354398 -0.166273 0.339748 0.166 Uiso 1 1 calc R U . . .
C36H C 0.4861(4) -0.1495(3) 0.1726(2) 0.131(3) Uani 1 1 d D U . . .
H36H H 0.513393 -0.169176 0.169399 0.158 Uiso 1 1 calc R U . . .
C37H C 0.4669(4) -0.1570(4) 0.20457(19) 0.140(4) Uani 1 1 d D U . . .
H37I H 0.495450 -0.168187 0.218500 0.168 Uiso 1 1 calc R U . . .
H37J H 0.455467 -0.132721 0.213603 0.168 Uiso 1 1 calc R U . . .
C38H C 0.4218(5) -0.1845(4) 0.1998(2) 0.165(5) Uani 1 1 d D U . . .
H38I H 0.395037 -0.178989 0.214073 0.198 Uiso 1 1 calc R U . . .
H38J H 0.433918 -0.211290 0.202868 0.198 Uiso 1 1 calc R U . . .
C39H C 0.3999(5) -0.1781(5) 0.1672(3) 0.197(5) Uani 1 1 d D U . . .
H39I H 0.390930 -0.203034 0.157341 0.237 Uiso 1 1 calc R U . . .
H39J H 0.367453 -0.162613 0.166808 0.237 Uiso 1 1 calc R U . . .
C40H C 0.4392(5) -0.1575(4) 0.1495(2) 0.151(4) Uani 1 1 d D U . . .
H40I H 0.424341 -0.133284 0.140813 0.181 Uiso 1 1 calc R U . . .
H40J H 0.449728 -0.173795 0.132674 0.181 Uiso 1 1 calc R U . . .
C36I C 0.7429(4) -0.1591(3) 0.0432(2) 0.126(3) Uani 1 1 d D U . . .
H36I H 0.764457 -0.180354 0.053046 0.151 Uiso 1 1 calc R U . . .
C37I C 0.6849(4) -0.1715(4) 0.0434(3) 0.155(4) Uani 1 1 d D U . . .
H37K H 0.677804 -0.181163 0.063809 0.186 Uiso 1 1 calc R U . . .
H37L H 0.661018 -0.149779 0.037867 0.186 Uiso 1 1 calc R U . . .
C38I C 0.6778(5) -0.2026(4) 0.0201(3) 0.186(5) Uani 1 1 d D U . . .
H38K H 0.641658 -0.202545 0.009934 0.223 Uiso 1 1 calc R U . . .
H38L H 0.685040 -0.228065 0.029535 0.223 Uiso 1 1 calc R U . . .
C39I C 0.7169(6) -0.1935(4) -0.0024(2) 0.178(5) Uani 1 1 d D U . . .
H39K H 0.739095 -0.216180 -0.005241 0.213 Uiso 1 1 calc R U . . .
H39L H 0.698248 -0.186804 -0.022436 0.213 Uiso 1 1 calc R U . . .
C40I C 0.7506(5) -0.1605(4) 0.0091(2) 0.164(4) Uani 1 1 d D U . . .
H40K H 0.738980 -0.136284 -0.001169 0.197 Uiso 1 1 calc R U . . .
H40L H 0.787814 -0.165076 0.005872 0.197 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5945(3) 0.4919(2) 0.32956(19) 0.337(5) Uani 1 1 d D U . . .
O1 O 0.5391(4) 0.5070(3) 0.3241(3) 0.244(5) Uani 1 1 d D U . . .
O2 O 0.6196(5) 0.5033(4) 0.3604(2) 0.285(6) Uani 1 1 d D U . . .
O3 O 0.6241(5) 0.5063(4) 0.3043(3) 0.321(7) Uani 1 1 d D U . . .
O4 O 0.5911(6) 0.4489(2) 0.3280(4) 0.350(7) Uani 1 1 d D U . . .
Cl2 Cl 0.5448(3) 0.5003(2) 0.20649(18) 0.171(3) Uani 0.578(6) 1 d D U P B 1
O5 O 0.5228(7) 0.5195(5) 0.1778(3) 0.198(5) Uani 0.578(6) 1 d D U P B 1
O6 O 0.5543(7) 0.4585(3) 0.2027(4) 0.199(7) Uani 0.578(6) 1 d D U P B 1
O7 O 0.5945(5) 0.5185(4) 0.2168(4) 0.205(7) Uani 0.578(6) 1 d D U P B 1
O8 O 0.5079(6) 0.5043(5) 0.2305(3) 0.190(7) Uani 0.578(6) 1 d D U P B 1
Cl2R Cl 0.5793(5) 0.5088(3) 0.1623(3) 0.211(4) Uani 0.422(6) 1 d D U P B 2
O5R O 0.5230(6) 0.5021(5) 0.1689(4) 0.207(5) Uani 0.422(6) 1 d D U P B 2
O6R O 0.6145(6) 0.4932(5) 0.1874(4) 0.286(11) Uani 0.422(6) 1 d D U P B 2
O7R O 0.5784(6) 0.5514(4) 0.1642(5) 0.216(8) Uani 0.422(6) 1 d D U P B 2
O8R O 0.5934(9) 0.4971(7) 0.1323(4) 0.229(7) Uani 0.422(6) 1 d D U P B 2
Cl3 Cl 0.53931(14) 0.00221(12) 0.27579(8) 0.1382(12) Uani 1 1 d D U . . .
O9 O 0.4925(2) 0.00980(19) 0.25469(14) 0.1054(19) Uani 1 1 d D U . . .
O10 O 0.5908(3) 0.0159(3) 0.2706(2) 0.205(4) Uani 1 1 d D U . . .
O11 O 0.5267(3) 0.0033(2) 0.30708(14) 0.139(3) Uani 1 1 d D U . . .
O12 O 0.5455(5) -0.0408(2) 0.2680(3) 0.228(5) Uani 1 1 d D U . . .
Cl4 Cl 0.69520(12) 0.01462(11) 0.13312(7) 0.1190(10) Uani 1 1 d D U . . .
O13 O 0.6467(2) -0.00329(18) 0.11818(14) 0.1006(19) Uani 1 1 d D U . . .
O14 O 0.6850(3) 0.0565(2) 0.13777(18) 0.152(3) Uani 1 1 d D U . . .
O15 O 0.7366(2) 0.0102(2) 0.11311(15) 0.112(2) Uani 1 1 d D U . . .
O16 O 0.7079(3) -0.0015(3) 0.16356(15) 0.157(3) Uani 1 1 d D U . . .
O1A O 0.7625(4) 0.4916(3) 0.5036(2) 0.165(3) Uani 1 1 d . U . . .
O2A O 0.3642(5) 0.5140(3) 0.3618(3) 0.210(4) Uani 1 1 d . U . . .
O3A O 0.3760(6) 0.5161(4) 0.1013(3) 0.252(5) Uani 1 1 d . U . . .
O4A O 0.5288(3) 0.00155(19) 0.46454(14) 0.100(2) Uani 1 1 d . U . . .
O5A O 0.3199(2) 0.01789(18) 0.22895(13) 0.0910(17) Uani 1 1 d . U . . .
O6A O 0.5417(3) -0.0004(2) 0.03214(14) 0.107(2) Uani 1 1 d . U . . .
C4G C 0.5265(4) 0.1256(3) 0.4335(2) 0.109(3) Uani 1 1 d . U . . .
H4G H 0.531737 0.143713 0.449614 0.131 Uiso 1 1 calc R U . . .
C4H C 0.4063(4) 0.1360(3) 0.2221(2) 0.105(3) Uani 1 1 d . U . . .
H4H H 0.387413 0.157831 0.227775 0.126 Uiso 1 1 calc R U . . .
C8G C 0.3809(4) 0.0660(3) 0.3459(2) 0.095(3) Uani 1 1 d . U . . .
H8G H 0.378180 0.073339 0.366470 0.114 Uiso 1 1 calc R U . . .
C8H C 0.4596(4) 0.0665(3) 0.1268(2) 0.095(3) Uani 1 1 d . U . . .
H8H H 0.432965 0.079625 0.136361 0.114 Uiso 1 1 calc R U . . .
C8I C 0.7797(4) 0.0559(3) 0.0136(2) 0.090(3) Uani 1 1 d . U . . .
H8I H 0.750581 0.064869 0.000661 0.108 Uiso 1 1 calc R U . . .
C21G C 0.5005(4) -0.0467(3) 0.3763(2) 0.093(3) Uani 1 1 d . U . . .
H21G H 0.534010 -0.054612 0.371116 0.111 Uiso 1 1 calc R U . . .
C21H C 0.4571(4) -0.0423(3) 0.1958(2) 0.089(3) Uani 1 1 d . U . . .
H21H H 0.480741 -0.047813 0.213180 0.107 Uiso 1 1 calc R U . . .
C21I C 0.6849(4) -0.0524(3) 0.0640(2) 0.097(3) Uani 1 1 d . U . . .
H21I H 0.680536 -0.059179 0.084515 0.116 Uiso 1 1 calc R U . . .
C23G C 0.4079(4) -0.0506(3) 0.3694(2) 0.103(3) Uani 1 1 d . U . . .
H23G H 0.376027 -0.061739 0.360981 0.123 Uiso 1 1 calc R U . . .
C23H C 0.4316(4) -0.0523(3) 0.1449(2) 0.103(3) Uani 1 1 d . U . . .
H23H H 0.437570 -0.063656 0.125862 0.123 Uiso 1 1 calc R U . . .
C23I C 0.7279(4) -0.0601(3) 0.0172(3) 0.111(3) Uani 1 1 d . U . . .
H23I H 0.753320 -0.071995 0.005948 0.133 Uiso 1 1 calc R U . . .
N1 N 0.7378(7) 0.4961(4) 0.4074(2) 0.208(4) Uani 1 1 d D U . . .
C1 C 0.7104(7) 0.5042(5) 0.3843(3) 0.199(5) Uani 1 1 d D U . . .
C2 C 0.7017(6) 0.5034(4) 0.3516(3) 0.269(7) Uani 1 1 d D U . . .
H2A H 0.734588 0.508822 0.342725 0.403 Uiso 1 1 calc R U . . .
H2B H 0.675554 0.522828 0.344760 0.403 Uiso 1 1 calc R U . . .
H2C H 0.688848 0.477999 0.344947 0.403 Uiso 1 1 calc R U . . .
N3G N 0.4985(3) -0.0181(2) 0.39737(18) 0.089(2) Uani 1 1 d . U . . .
N3H N 0.4194(3) -0.0150(2) 0.19994(17) 0.083(2) Uani 1 1 d . U . . .
N3I N 0.6545(3) -0.0239(2) 0.04948(18) 0.086(2) Uani 1 1 d . U . . .
C5G C 0.5461(4) 0.0884(3) 0.4377(2) 0.100(3) Uani 1 1 d . U . . .
H5G H 0.563814 0.081062 0.456753 0.120 Uiso 1 1 calc R U . . .
C5H C 0.3933(4) 0.0968(3) 0.2314(2) 0.093(3) Uani 1 1 d . U . . .
H5H H 0.365065 0.092788 0.243576 0.112 Uiso 1 1 calc R U . . .
C3G C 0.4984(4) 0.1368(3) 0.4051(2) 0.106(3) Uani 1 1 d . U . . .
H3G H 0.483196 0.161557 0.402727 0.128 Uiso 1 1 calc R U . . .
C3H C 0.4484(4) 0.1385(3) 0.2042(2) 0.101(3) Uani 1 1 d . U . . .
H3H H 0.456321 0.163280 0.196903 0.121 Uiso 1 1 calc R U . . .
C3I C 0.6498(5) 0.1356(4) 0.0467(3) 0.124(3) Uani 1 1 d . U . . .
H3I H 0.660066 0.161101 0.042676 0.148 Uiso 1 1 calc R U . . .
N4G N 0.3969(3) -0.0469(2) 0.25993(16) 0.0856(19) Uani 1 1 d . U . . .
N4I N 0.9034(3) -0.0549(2) 0.06987(16) 0.080(2) Uani 1 1 d . U . . .
C22G C 0.4560(4) -0.0653(3) 0.3616(2) 0.092(3) Uani 1 1 d . U . . .
C22H C 0.4644(4) -0.0622(3) 0.1699(2) 0.089(2) Uani 1 1 d . U . . .
C22I C 0.7247(4) -0.0726(3) 0.0468(2) 0.094(3) Uani 1 1 d . U . . .
C24G C 0.4071(4) -0.0192(3) 0.3898(2) 0.084(2) Uani 1 1 d . U . . .
H24G H 0.374778 -0.007782 0.393815 0.101 Uiso 1 1 calc R U . . .
C24H C 0.3888(5) -0.0261(3) 0.1455(2) 0.112(3) Uani 1 1 d . U . . .
H24H H 0.364334 -0.020518 0.128505 0.134 Uiso 1 1 calc R U . . .
C24I C 0.6966(4) -0.0312(3) 0.0023(2) 0.096(3) Uani 1 1 d . U . . .
H24I H 0.698187 -0.023799 -0.018423 0.115 Uiso 1 1 calc R U . . .
Mn1A Mn 0.75097(10) 0.49723(5) 0.45418(5) 0.1501(9) Uani 1 1 d D U . . .
Mn1B Mn 0.57001(5) 0.00400(3) 0.42174(3) 0.0591(3) Uani 1 1 d . U . . .
Mn2A Mn 0.44735(12) 0.50774(6) 0.34498(6) 0.1746(11) Uani 1 1 d D U . . .
Mn2B Mn 0.40480(5) 0.01083(3) 0.24235(3) 0.0585(3) Uani 1 1 d . U . . .
Mn3A Mn 0.45138(10) 0.50721(8) 0.14138(7) 0.1760(10) Uani 1 1 d D U . . .
Mn3B Mn 0.59448(5) 0.00244(4) 0.07333(3) 0.0630(4) Uani 1 1 d . U . . .
Si1A Si 0.5981(3) 0.61626(14) 0.41311(12) 0.1900(18) Uani 1 1 d . U . . .
Si1B Si 0.4320(3) 0.6263(2) 0.24566(16) 0.242(2) Uani 1 1 d D U . . .
Si1C Si 0.6280(3) 0.61297(17) 0.11104(14) 0.217(2) Uani 1 1 d D U . . .
Si1G Si 0.46401(14) 0.12246(9) 0.34059(6) 0.0993(9) Uani 1 1 d . U . . .
Si1H Si 0.52998(14) 0.11117(9) 0.16709(7) 0.1068(10) Uani 1 1 d . U . . .
Si1I Si 0.75961(13) 0.11884(9) 0.05638(8) 0.1100(10) Uani 1 1 d . U . . .
Si2A Si 0.5862(2) 0.38742(13) 0.40666(12) 0.1741(16) Uani 1 1 d . U . . .
Si2B Si 0.4169(3) 0.39817(19) 0.24005(14) 0.222(2) Uani 1 1 d D U . . .
Si2C Si 0.6184(3) 0.40045(18) 0.11918(14) 0.214(2) Uani 1 1 d D U . . .
Si2G Si 0.46186(13) -0.10767(9) 0.33576(6) 0.0974(9) Uani 1 1 d . U . . .
Si2H Si 0.51813(14) -0.09958(9) 0.16851(7) 0.1013(9) Uani 1 1 d . U . . .
Si2I Si 0.76099(13) -0.11368(9) 0.06660(8) 0.1090(10) Uani 1 1 d . U . . .
N2 N 0.6120(3) 0.0054(2) 0.37980(19) 0.090(2) Uani 1 1 d . U . . .
C3 C 0.6321(4) 0.0061(3) 0.3578(2) 0.090(3) Uani 1 1 d . U . . .
C4 C 0.6591(5) 0.0120(4) 0.3276(3) 0.140(5) Uani 1 1 d . U . . .
H4D H 0.643508 0.034181 0.316505 0.210 Uiso 1 1 calc R U . . .
H4E H 0.654112 -0.010944 0.314790 0.210 Uiso 1 1 calc R U . . .
H4F H 0.696674 0.016485 0.332583 0.210 Uiso 1 1 calc R U . . .
C25G C 0.4524(4) -0.0058(3) 0.4033(2) 0.084(2) Uani 1 1 d . U . . .
H25G H 0.450918 0.013940 0.418124 0.101 Uiso 1 1 calc R U . . .
C25H C 0.3880(4) -0.0090(3) 0.1759(2) 0.101(3) Uani 1 1 d . U . . .
H25H H 0.360672 0.008952 0.178104 0.122 Uiso 1 1 calc R U . . .
C25I C 0.6635(4) -0.0153(3) 0.0217(2) 0.094(3) Uani 1 1 d . U . . .
H25I H 0.643673 0.005767 0.013305 0.113 Uiso 1 1 calc R U . . .
C26G C 0.4230(4) -0.0597(3) 0.2882(2) 0.086(3) Uani 1 1 d . U . . .
H26G H 0.442920 -0.041574 0.300545 0.104 Uiso 1 1 calc R U . . .
C26I C 0.8534(4) -0.0641(3) 0.0712(2) 0.087(2) Uani 1 1 d . U . . .
H26I H 0.829220 -0.044938 0.076203 0.105 Uiso 1 1 calc R U . . .
C27G C 0.4211(4) -0.0937(3) 0.2978(2) 0.092(3) Uani 1 1 d . U . . .
C27I C 0.8354(4) -0.1025(3) 0.0654(2) 0.103(3) Uani 1 1 d . U . . .
C28G C 0.3922(4) -0.1228(3) 0.2798(2) 0.095(3) Uani 1 1 d . U . . .
H28G H 0.391254 -0.148635 0.286541 0.114 Uiso 1 1 calc R U . . .
C28I C 0.8701(4) -0.1288(3) 0.0571(2) 0.099(3) Uani 1 1 d . U . . .
H28I H 0.857818 -0.153542 0.051005 0.119 Uiso 1 1 calc R U . . .
C29G C 0.3638(4) -0.1106(3) 0.2502(2) 0.099(3) Uani 1 1 d . U . . .
H29G H 0.342884 -0.128050 0.237707 0.118 Uiso 1 1 calc R U . . .
C29I C 0.9233(4) -0.1206(3) 0.0571(2) 0.097(3) Uani 1 1 d . U . . .
H29I H 0.948732 -0.139846 0.054360 0.116 Uiso 1 1 calc R U . . .
C30G C 0.3690(4) -0.0751(3) 0.2422(2) 0.090(3) Uani 1 1 d . U . . .
H30G H 0.352640 -0.067545 0.222917 0.108 Uiso 1 1 calc R U . . .
C30I C 0.9364(4) -0.0822(3) 0.0614(2) 0.090(3) Uani 1 1 d . U . . .
H30I H 0.971081 -0.074635 0.058146 0.107 Uiso 1 1 calc R U . . .
C4I C 0.5973(5) 0.1258(4) 0.0446(2) 0.119(3) Uani 1 1 d . U . . .
H4I H 0.571254 0.143962 0.037691 0.143 Uiso 1 1 calc R U . . .
C6G C 0.4276(4) 0.0623(3) 0.29883(19) 0.086(2) Uani 1 1 d . U . . .
H6G H 0.456074 0.069812 0.287753 0.103 Uiso 1 1 calc R U . . .
C6H C 0.5480(4) 0.0543(3) 0.1217(2) 0.092(3) Uani 1 1 d . U . . .
H6H H 0.583682 0.059754 0.127966 0.111 Uiso 1 1 calc R U . . .
C5I C 0.5820(5) 0.0859(3) 0.0536(2) 0.110(3) Uani 1 1 d . U . . .
H5I H 0.546191 0.078820 0.053251 0.132 Uiso 1 1 calc R U . . .
C6I C 0.8384(4) 0.0580(3) 0.0617(2) 0.091(3) Uani 1 1 d . U . . .
H6I H 0.850756 0.068649 0.080852 0.109 Uiso 1 1 calc R U . . .
C7G C 0.4219(4) 0.0820(3) 0.3278(2) 0.101(3) Uani 1 1 d . U . . .
C7H C 0.5093(4) 0.0740(3) 0.1369(2) 0.084(2) Uani 1 1 d . U . . .
C7I C 0.7935(4) 0.0756(3) 0.0429(2) 0.103(3) Uani 1 1 d . U . . .
C9G C 0.3460(5) 0.0390(3) 0.3309(2) 0.106(3) Uani 1 1 d . U . . .
H9G H 0.315090 0.031858 0.339843 0.127 Uiso 1 1 calc R U . . .
C9H C 0.4437(4) 0.0411(3) 0.1036(2) 0.098(3) Uani 1 1 d . U . . .
H9H H 0.407607 0.036643 0.097792 0.118 Uiso 1 1 calc R U . . .
C9I C 0.8068(4) 0.0259(3) 0.0046(2) 0.091(3) Uani 1 1 d . U . . .
H9I H 0.798475 0.014667 -0.014936 0.110 Uiso 1 1 calc R U . . .
C10G C 0.3568(4) 0.0231(3) 0.3031(2) 0.088(3) Uani 1 1 d . U . . .
H10G H 0.334542 0.002719 0.295594 0.105 Uiso 1 1 calc R U . . .
C10H C 0.4847(4) 0.0209(3) 0.0879(2) 0.095(3) Uani 1 1 d . U . . .
H10H H 0.475967 0.003976 0.071251 0.114 Uiso 1 1 calc R U . . .
C10I C 0.8463(4) 0.0119(3) 0.0239(2) 0.088(3) Uani 1 1 d . U . . .
H10I H 0.864320 -0.010004 0.017399 0.105 Uiso 1 1 calc R U . . .
N1G N 0.5393(3) 0.0626(2) 0.41393(18) 0.095(2) Uani 1 1 d . U . . .
N1H N 0.4215(3) 0.0666(2) 0.22277(17) 0.087(2) Uani 1 1 d . U . . .
N1I N 0.6196(4) 0.0607(2) 0.06183(18) 0.098(2) Uani 1 1 d . U . . .
C1G C 0.5177(4) 0.0733(3) 0.3869(2) 0.093(3) Uani 1 1 d . U . . .
H1G H 0.517505 0.055648 0.370432 0.112 Uiso 1 1 calc R U . . .
C1H C 0.4629(4) 0.0712(3) 0.20596(18) 0.082(2) Uani 1 1 d . U . . .
H1H H 0.481156 0.048823 0.200552 0.099 Uiso 1 1 calc R U . . .
C1I C 0.6691(5) 0.0707(3) 0.0621(2) 0.101(3) Uani 1 1 d . U . . .
H1I H 0.694870 0.051694 0.067469 0.121 Uiso 1 1 calc R U . . .
N2G N 0.3941(3) 0.0328(2) 0.28591(16) 0.087(2) Uani 1 1 d . U . . .
N2H N 0.5377(3) 0.0281(2) 0.09896(17) 0.0839(19) Uani 1 1 d . U . . .
N2I N 0.8619(3) 0.0259(2) 0.05079(18) 0.087(2) Uani 1 1 d . U . . .
C2G C 0.4941(4) 0.1107(3) 0.3811(2) 0.098(3) Uani 1 1 d . U . . .
C2H C 0.4810(4) 0.1075(3) 0.1958(2) 0.097(3) Uani 1 1 d . U . . .
C2I C 0.6868(5) 0.1083(3) 0.0547(2) 0.105(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0816 0.0698 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3358 0.7164 '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
C1A N1A C5A 120.0 . . ?
C1A N1A Mn1A 121.0(7) . . ?
C5A N1A Mn1A 119.0(7) . . ?
N1A C1A C2A 120.0 . . ?
N1A C1A H1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A Si1A 114.6(7) . . ?
C3A C2A Si1A 125.3(7) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
N1A C5A H5A 120.0 . . ?
C6A N2A C10A 120.0 . . ?
C6A N2A Mn2A 116.5(7) . . ?
C10A N2A Mn2A 123.4(7) . . ?
C7A C6A N2A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
N2A C6A H6A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A Si1A 121.7(7) . . ?
C8A C7A Si1A 118.3(7) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A N2A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
N2A C10A H10A 120.0 . . ?
C21A N3A C25A 120.0 . . ?
C21A N3A Mn1A 118.5(6) . . ?
C25A N3A Mn1A 121.5(6) . . ?
N3A C21A C22A 120.0 . . ?
N3A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A Si2A 116.2(7) . . ?
C21A C22A Si2A 123.4(7) . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A N3A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N3A C25A H25A 120.0 . . ?
C26A N4A C30A 120.0 . . ?
C26A N4A Mn2A 122.9(7) . . ?
C30A N4A Mn2A 117.0(7) . . ?
C27A C26A N4A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
N4A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A Si2A 115.2(8) . . ?
C28A C27A Si2A 124.8(8) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A N4A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
N4A C30A H30A 120.0 . . ?
C1B N1B C5B 120.0 . . ?
C1B N1B Mn2A 118.5(10) . . ?
C5B N1B Mn2A 121.5(10) . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B Si1B 115.3(12) . . ?
C1B C2B Si1B 124.5(12) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
N1B C5B H5B 120.0 . . ?
C6B N2B C10B 120.0 . . ?
C6B N2B Mn3A 114.6(8) . . ?
C10B N2B Mn3A 124.3(8) . . ?
C7B C6B N2B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B Si1B 137.7(9) . . ?
C8B C7B Si1B 102.2(9) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B N2B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
N2B C10B H10B 120.0 . . ?
C21B N3B C25B 120.0 . . ?
C21B N3B Mn2A 124.9(8) . . ?
C25B N3B Mn2A 115.0(8) . . ?
N3B C21B C22B 120.0 . . ?
N3B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B Si2B 119.2(7) . . ?
C23B C22B Si2B 120.7(7) . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B N3B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
N3B C25B H25B 120.0 . . ?
C26B N4B C30B 120.0 . . ?
C26B N4B Mn3A 124.3(8) . . ?
C30B N4B Mn3A 115.2(8) . . ?
N4B C26B C27B 120.0 . . ?
N4B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B Si2B 120.2(9) . . ?
C26B C27B Si2B 117.5(9) . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B N4B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
N4B C30B H30B 120.0 . . ?
C1C N1C C5C 120.0 . . ?
C1C N1C Mn3A 117.0(10) . . ?
C5C N1C Mn3A 120.9(10) . . ?
N1C C1C C2C 120.0 . . ?
N1C C1C H1C 120.0 . . ?
C2C C1C H1C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C Si1C 116.4(11) . . ?
C1C C2C Si1C 123.4(11) . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C N1C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
N1C C5C H5C 120.0 . . ?
C6C N2C C10C 120.0 . . ?
C6C N2C Mn1A 102.2(9) . 2_655 ?
C10C N2C Mn1A 137.5(9) . 2_655 ?
N2C C6C C7C 120.0 . . ?
N2C C6C H6C 120.0 . . ?
C7C C6C H6C 120.0 . . ?
C6C C7C C8C 120.0 . . ?
C6C C7C Si1C 131.2(10) . . ?
C8C C7C Si1C 108.8(10) . . ?
C9C C8C C7C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C8C C9C C10C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C9C C10C N2C 120.0 . . ?
C9C C10C H10C 120.0 . . ?
N2C C10C H10C 120.0 . . ?
C21C N3C C25C 120.0 . . ?
C21C N3C Mn3A 122.3(9) . . ?
C25C N3C Mn3A 116.9(9) . . ?
C22C C21C N3C 120.0 . . ?
C22C C21C O8R 103.0(8) . . ?
N3C C21C O8R 101.4(10) . . ?
C22C C21C H21C 120.0 . . ?
N3C C21C H21C 120.0 . . ?
O8R C21C H21C 65.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C Si2C 107.8(8) . . ?
C23C C22C Si2C 131.3(8) . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C25C C24C C23C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C24C C25C N3C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
N3C C25C H25C 120.0 . . ?
C26H N4H C30H 120.0 . . ?
C26H N4H Mn3B 118.8(3) . . ?
C30H N4H Mn3B 120.9(3) . . ?
N4H C26H C27H 120.0 . . ?
N4H C26H H26H 120.0 . . ?
C27H C26H H26H 120.0 . . ?
C28H C27H C26H 120.0 . . ?
C28H C27H Si2H 122.8(4) . . ?
C26H C27H Si2H 116.8(4) . . ?
C27H C28H C29H 120.0 . . ?
C27H C28H H28H 120.0 . . ?
C29H C28H H28H 120.0 . . ?
C30H C29H C28H 120.0 . . ?
C30H C29H H29H 120.0 . . ?
C28H C29H H29H 120.0 . . ?
C29H C30H N4H 120.0 . . ?
C29H C30H H30H 120.0 . . ?
N4H C30H H30H 120.0 . . ?
C26F N4F C30F 120.0 . . ?
C26F N4F Mn1A 127.0(11) . 2_655 ?
C30F N4F Mn1A 112.9(11) . 2_655 ?
C27F C26F N4F 120.0 . . ?
C27F C26F H26F 120.0 . . ?
N4F C26F H26F 120.0 . . ?
C26F C27F C28F 120.0 . . ?
C26F C27F H27F 120.0 . . ?
C28F C27F H27F 120.0 . . ?
C29F C28F C27F 120.0 . . ?
C29F C28F H28F 120.0 . . ?
C27F C28F H28F 120.0 . . ?
C28F C29F C30F 120.0 . . ?
C28F C29F Si2C 116.8(11) . . ?
C30F C29F Si2C 122.3(11) . . ?
C29F C30F N4F 120.0 . . ?
C29F C30F H30F 120.0 . . ?
N4F C30F H30F 120.0 . . ?
C15A C11A C12A 104.7(5) . . ?
C15A C11A Si1A 130.9(13) . . ?
C12A C11A Si1A 116.5(11) . . ?
C15A C11A H11A 99.3 . . ?
C12A C11A H11A 99.3 . . ?
Si1A C11A H11A 99.3 . . ?
C13A C12A C11A 104.0(5) . . ?
C13A C12A H12A 111.0 . . ?
C11A C12A H12A 110.9 . . ?
C13A C12A H12B 110.9 . . ?
C11A C12A H12B 110.9 . . ?
H12A C12A H12B 109.0 . . ?
C12A C13A C14A 99.3(7) . . ?
C12A C13A H13A 111.9 . . ?
C14A C13A H13A 111.9 . . ?
C12A C13A H13B 111.9 . . ?
C14A C13A H13B 111.9 . . ?
H13A C13A H13B 109.6 . . ?
C15A C14A C13A 103.2(7) . . ?
C15A C14A H14A 111.1 . . ?
C13A C14A H14A 111.1 . . ?
C15A C14A H14B 111.1 . . ?
C13A C14A H14B 111.1 . . ?
H14A C14A H14B 109.1 . . ?
C11A C15A C14A 105.5(5) . . ?
C11A C15A H15A 110.6 . . ?
C14A C15A H15A 110.6 . . ?
C11A C15A H15B 110.6 . . ?
C14A C15A H15B 110.6 . . ?
H15A C15A H15B 108.8 . . ?
C15B C11B C12B 104.9(7) . . ?
C15B C11B Si1B 133.8(10) . . ?
C12B C11B Si1B 103.8(8) . . ?
C15B C11B H11B 103.7 . . ?
C12B C11B H11B 103.7 . . ?
Si1B C11B H11B 103.7 . . ?
C13B C12B C11B 105.7(8) . . ?
C13B C12B H12C 110.6 . . ?
C11B C12B H12C 110.6 . . ?
C13B C12B H12D 110.6 . . ?
C11B C12B H12D 110.6 . . ?
H12C C12B H12D 108.7 . . ?
C12B C13B C14B 105.6(7) . . ?
C12B C13B H13C 110.6 . . ?
C14B C13B H13C 110.6 . . ?
C12B C13B H13D 110.6 . . ?
C14B C13B H13D 110.6 . . ?
H13C C13B H13D 108.7 . . ?
C15B C14B C13B 109.6(7) . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14D 109.7 . . ?
C13B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C11B 105.4(7) . . ?
C14B C15B H15C 110.7 . . ?
C11B C15B H15C 110.7 . . ?
C14B C15B H15D 110.7 . . ?
C11B C15B H15D 110.7 . . ?
H15C C15B H15D 108.8 . . ?
C15C C11C C12C 106.9(7) . . ?
C15C C11C Si1C 113.8(13) . . ?
C12C C11C Si1C 129.6(13) . . ?
C15C C11C H11C 100.3 . . ?
C12C C11C H11C 100.3 . . ?
Si1C C11C H11C 100.3 . . ?
C13C C12C C11C 108.6(7) . . ?
C13C C12C H12E 110.0 . . ?
C11C C12C H12E 110.0 . . ?
C13C C12C H12F 110.0 . . ?
C11C C12C H12F 110.0 . . ?
H12E C12C H12F 108.4 . . ?
C12C C13C C14C 104.8(7) . . ?
C12C C13C H13E 110.8 . . ?
C14C C13C H13E 110.8 . . ?
C12C C13C H13F 110.8 . . ?
C14C C13C H13F 110.8 . . ?
H13E C13C H13F 108.9 . . ?
C15C C14C C13C 109.1(8) . . ?
C15C C14C H14E 109.9 . . ?
C13C C14C H14E 109.9 . . ?
C15C C14C H14F 109.8 . . ?
C13C C14C H14F 109.9 . . ?
H14E C14C H14F 108.3 . . ?
C14C C15C C11C 104.4(7) . . ?
C14C C15C H15E 110.9 . . ?
C11C C15C H15E 110.9 . . ?
C14C C15C H15F 110.9 . . ?
C11C C15C H15F 110.9 . . ?
H15E C15C H15F 108.9 . . ?
C12G C11G C15G 104.1(6) . . ?
C12G C11G Si1G 122.3(9) . . ?
C15G C11G Si1G 111.9(8) . . ?
C12G C11G H11G 105.8 . . ?
C15G C11G H11G 105.8 . . ?
Si1G C11G H11G 105.8 . . ?
C13G C12G C11G 108.1(7) . . ?
C13G C12G H12G 110.1 . . ?
C11G C12G H12G 110.1 . . ?
C13G C12G H12H 110.1 . . ?
C11G C12G H12H 110.1 . . ?
H12G C12G H12H 108.4 . . ?
C12G C13G C14G 100.1(7) . . ?
C12G C13G H13G 111.8 . . ?
C14G C13G H13G 111.8 . . ?
C12G C13G H13H 111.8 . . ?
C14G C13G H13H 111.8 . . ?
H13G C13G H13H 109.5 . . ?
C15G C14G C13G 104.0(8) . . ?
C15G C14G H14G 111.0 . . ?
C13G C14G H14G 111.0 . . ?
C15G C14G H14H 111.0 . . ?
C13G C14G H14H 111.0 . . ?
H14G C14G H14H 109.0 . . ?
C14G C15G C11G 102.6(7) . . ?
C14G C15G H15G 111.3 . . ?
C11G C15G H15G 111.2 . . ?
C14G C15G H15H 111.2 . . ?
C11G C15G H15H 111.2 . . ?
H15G C15G H15H 109.2 . . ?
C15H C11H C12H 103.6(6) . . ?
C15H C11H Si1H 117.5(7) . . ?
C12H C11H Si1H 122.1(7) . . ?
C15H C11H H11H 103.8 . . ?
C12H C11H H11H 103.8 . . ?
Si1H C11H H11H 103.8 . . ?
C13H C12H C11H 106.6(6) . . ?
C13H C12H H12I 110.4 . . ?
C11H C12H H12I 110.4 . . ?
C13H C12H H12J 110.4 . . ?
C11H C12H H12J 110.4 . . ?
H12I C12H H12J 108.6 . . ?
C12H C13H C14H 105.1(6) . . ?
C12H C13H H13I 110.7 . . ?
C14H C13H H13I 110.7 . . ?
C12H C13H H13J 110.7 . . ?
C14H C13H H13J 110.7 . . ?
H13I C13H H13J 108.8 . . ?
C15H C14H C13H 109.9(6) . . ?
C15H C14H H14I 109.7 . . ?
C13H C14H H14I 109.7 . . ?
C15H C14H H14J 109.7 . . ?
C13H C14H H14J 109.7 . . ?
H14I C14H H14J 108.2 . . ?
C14H C15H C11H 104.7(6) . . ?
C14H C15H H15I 110.8 . . ?
C11H C15H H15I 110.8 . . ?
C14H C15H H15J 110.8 . . ?
C11H C15H H15J 110.8 . . ?
H15I C15H H15J 108.9 . . ?
C15I C11I C12I 105.9(6) . . ?
C15I C11I Si1I 118.0(10) . . ?
C12I C11I Si1I 108.5(9) . . ?
C15I C11I H11I 108.0 . . ?
C12I C11I H11I 108.0 . . ?
Si1I C11I H11I 108.0 . . ?
C13I C12I C11I 108.9(6) . . ?
C13I C12I H12K 109.9 . . ?
C11I C12I H12K 109.9 . . ?
C13I C12I H12L 109.9 . . ?
C11I C12I H12L 109.9 . . ?
H12K C12I H12L 108.3 . . ?
C14I C13I C12I 106.5(6) . . ?
C14I C13I H13K 110.4 . . ?
C12I C13I H13K 110.4 . . ?
C14I C13I H13L 110.4 . . ?
C12I C13I H13L 110.4 . . ?
H13K C13I H13L 108.6 . . ?
C13I C14I C15I 110.2(7) . . ?
C13I C14I H14K 109.6 . . ?
C15I C14I H14K 109.6 . . ?
C13I C14I H14L 109.6 . . ?
C15I C14I H14L 109.6 . . ?
H14K C14I H14L 108.1 . . ?
C14I C15I C11I 107.2(6) . . ?
C14I C15I H15K 110.3 . . ?
C11I C15I H15K 110.3 . . ?
C14I C15I H15L 110.3 . . ?
C11I C15I H15L 110.3 . . ?
H15K C15I H15L 108.5 . . ?
C20A C16A C17A 105.5(7) . . ?
C20A C16A Si1A 92.6(12) . . ?
C17A C16A Si1A 120.3(14) . . ?
C20A C16A H16A 112.2 . . ?
C17A C16A H16A 112.2 . . ?
Si1A C16A H16A 112.2 . . ?
C18A C17A C16A 107.0(7) . . ?
C18A C17A H17A 110.3 . . ?
C16A C17A H17A 110.3 . . ?
C18A C17A H17B 110.3 . . ?
C16A C17A H17B 110.3 . . ?
H17A C17A H17B 108.6 . . ?
C19A C18A C17A 107.4(7) . . ?
C19A C18A H18A 110.2 . . ?
C17A C18A H18A 110.2 . . ?
C19A C18A H18B 110.2 . . ?
C17A C18A H18B 110.2 . . ?
H18A C18A H18B 108.5 . . ?
C18A C19A C20A 108.7(8) . . ?
C18A C19A H19A 110.0 . . ?
C20A C19A H19A 110.0 . . ?
C18A C19A H19B 110.0 . . ?
C20A C19A H19B 110.0 . . ?
H19A C19A H19B 108.3 . . ?
C19A C20A C16A 104.7(8) . . ?
C19A C20A Si1A 141.9(11) . . ?
C16A C20A Si1A 48.8(9) . . ?
C19A C20A H20A 110.8 . . ?
C16A C20A H20A 110.8 . . ?
Si1A C20A H20A 105.1 . . ?
C19A C20A H20B 110.8 . . ?
C16A C20A H20B 110.8 . . ?
Si1A C20A H20B 67.6 . . ?
H20A C20A H20B 108.9 . . ?
C20B C16B C17B 106.0(7) . . ?
C20B C16B Si1B 115.6(12) . . ?
C17B C16B Si1B 117.0(15) . . ?
C20B C16B H16B 105.8 . . ?
C17B C16B H16B 105.8 . . ?
Si1B C16B H16B 105.8 . . ?
C18B C17B C16B 106.3(8) . . ?
C18B C17B H17C 110.5 . . ?
C16B C17B H17C 110.5 . . ?
C18B C17B H17D 110.5 . . ?
C16B C17B H17D 110.5 . . ?
H17C C17B H17D 108.7 . . ?
C17B C18B C19B 102.1(8) . . ?
C17B C18B H18C 111.3 . . ?
C19B C18B H18C 111.3 . . ?
C17B C18B H18D 111.3 . . ?
C19B C18B H18D 111.3 . . ?
H18C C18B H18D 109.2 . . ?
C18B C19B C20B 108.9(8) . . ?
C18B C19B H19C 109.9 . . ?
C20B C19B H19C 109.9 . . ?
C18B C19B H19D 109.9 . . ?
C20B C19B H19D 109.9 . . ?
H19C C19B H19D 108.3 . . ?
C16B C20B C19B 105.6(7) . . ?
C16B C20B H20C 110.6 . . ?
C19B C20B H20C 110.6 . . ?
C16B C20B H20D 110.6 . . ?
C19B C20B H20D 110.6 . . ?
H20C C20B H20D 108.7 . . ?
C20C C16C C17C 105.1(7) . . ?
C20C C16C Si1C 120.2(14) . . ?
C17C C16C Si1C 111.3(10) . . ?
C20C C16C H16C 106.5 . . ?
C17C C16C H16C 106.5 . . ?
Si1C C16C H16C 106.5 . . ?
C18C C17C C16C 108.1(7) . . ?
C18C C17C H17E 110.1 . . ?
C16C C17C H17E 110.1 . . ?
C18C C17C H17F 110.1 . . ?
C16C C17C H17F 110.1 . . ?
H17E C17C H17F 108.4 . . ?
C17C C18C C19C 104.1(8) . . ?
C17C C18C H18E 110.9 . . ?
C19C C18C H18E 110.9 . . ?
C17C C18C H18F 110.9 . . ?
C19C C18C H18F 110.9 . . ?
H18E C18C H18F 109.0 . . ?
C20C C19C C18C 106.5(8) . . ?
C20C C19C H19E 110.4 . . ?
C18C C19C H19E 110.4 . . ?
C20C C19C H19F 110.4 . . ?
C18C C19C H19F 110.4 . . ?
H19E C19C H19F 108.6 . . ?
C19C C20C C16C 103.0(8) . . ?
C19C C20C H20E 111.2 . . ?
C16C C20C H20E 111.2 . . ?
C19C C20C H20F 111.2 . . ?
C16C C20C H20F 111.2 . . ?
H20E C20C H20F 109.1 . . ?
C20G C16G C17G 106.2(6) . . ?
C20G C16G Si1G 113.3(7) . . ?
C17G C16G Si1G 114.9(7) . . ?
C20G C16G H16G 107.4 . . ?
C17G C16G H16G 107.3 . . ?
Si1G C16G H16G 107.3 . . ?
C18G C17G C16G 107.4(6) . . ?
C18G C17G H17G 110.2 . . ?
C16G C17G H17G 110.2 . . ?
C18G C17G H17H 110.2 . . ?
C16G C17G H17H 110.2 . . ?
H17G C17G H17H 108.5 . . ?
C17G C18G C19G 106.0(6) . . ?
C17G C18G H18G 110.5 . . ?
C19G C18G H18G 110.5 . . ?
C17G C18G H18H 110.5 . . ?
C19G C18G H18H 110.5 . . ?
H18G C18G H18H 108.7 . . ?
C20G C19G C18G 107.3(7) . . ?
C20G C19G H19G 110.2 . . ?
C18G C19G H19G 110.2 . . ?
C20G C19G H19H 110.2 . . ?
C18G C19G H19H 110.2 . . ?
H19G C19G H19H 108.5 . . ?
C19G C20G C16G 104.2(6) . . ?
C19G C20G H20G 110.9 . . ?
C16G C20G H20G 110.9 . . ?
C19G C20G H20H 110.9 . . ?
C16G C20G H20H 110.9 . . ?
H20G C20G H20H 108.9 . . ?
C20H C16H C17H 105.2(6) . . ?
C20H C16H Si1H 116.4(8) . . ?
C17H C16H Si1H 115.4(7) . . ?
C20H C16H H16H 106.4 . . ?
C17H C16H H16H 106.4 . . ?
Si1H C16H H16H 106.4 . . ?
C18H C17H C16H 109.0(6) . . ?
C18H C17H H17I 109.9 . . ?
C16H C17H H17I 109.9 . . ?
C18H C17H H17J 109.9 . . ?
C16H C17H H17J 109.9 . . ?
H17I C17H H17J 108.3 . . ?
C19H C18H C17H 105.6(6) . . ?
C19H C18H H18I 110.6 . . ?
C17H C18H H18I 110.6 . . ?
C19H C18H H18J 110.6 . . ?
C17H C18H H18J 110.6 . . ?
H18I C18H H18J 108.8 . . ?
C18H C19H C20H 110.5(7) . . ?
C18H C19H H19I 109.5 . . ?
C20H C19H H19I 109.5 . . ?
C18H C19H H19J 109.5 . . ?
C20H C19H H19J 109.5 . . ?
H19I C19H H19J 108.1 . . ?
C19H C20H C16H 104.5(7) . . ?
C19H C20H H20I 110.8 . . ?
C16H C20H H20I 110.8 . . ?
C19H C20H H20J 110.8 . . ?
C16H C20H H20J 110.8 . . ?
H20I C20H H20J 108.9 . . ?
C20I C16I C17I 105.7(6) . . ?
C20I C16I Si1I 116.6(8) . . ?
C17I C16I Si1I 117.3(8) . . ?
C20I C16I H16I 105.3 . . ?
C17I C16I H16I 105.3 . . ?
Si1I C16I H16I 105.3 . . ?
C18I C17I C16I 108.1(6) . . ?
C18I C17I H17K 110.1 . . ?
C16I C17I H17K 110.1 . . ?
C18I C17I H17L 110.1 . . ?
C16I C17I H17L 110.1 . . ?
H17K C17I H17L 108.4 . . ?
C19I C18I C17I 106.6(6) . . ?
C19I C18I H18K 110.4 . . ?
C17I C18I H18K 110.4 . . ?
C19I C18I H18L 110.4 . . ?
C17I C18I H18L 110.4 . . ?
H18K C18I H18L 108.6 . . ?
C18I C19I C20I 109.7(7) . . ?
C18I C19I H19K 109.7 . . ?
C20I C19I H19K 109.7 . . ?
C18I C19I H19L 109.7 . . ?
C20I C19I H19L 109.7 . . ?
H19K C19I H19L 108.2 . . ?
C19I C20I C16I 105.0(6) . . ?
C19I C20I H20K 110.8 . . ?
C16I C20I H20K 110.8 . . ?
C19I C20I H20L 110.8 . . ?
C16I C20I H20L 110.8 . . ?
H20K C20I H20L 108.8 . . ?
C35A C31A C32A 108.0(6) . . ?
C35A C31A Si2A 118.7(12) . . ?
C32A C31A Si2A 118.4(11) . . ?
C35A C31A H31A 103.1 . . ?
C32A C31A H31A 103.1 . . ?
Si2A C31A H31A 103.1 . . ?
C33A C32A C31A 105.4(7) . . ?
C33A C32A H32A 110.7 . . ?
C31A C32A H32A 110.7 . . ?
C33A C32A H32B 110.7 . . ?
C31A C32A H32B 110.7 . . ?
H32A C32A H32B 108.8 . . ?
C32A C33A C34A 103.5(8) . . ?
C32A C33A H33A 111.1 . . ?
C34A C33A H33A 111.1 . . ?
C32A C33A H33B 111.1 . . ?
C34A C33A H33B 111.1 . . ?
H33A C33A H33B 109.0 . . ?
C33A C34A C35A 106.3(8) . . ?
C33A C34A H34A 110.5 . . ?
C35A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C35A C34A H34B 110.5 . . ?
H34A C34A H34B 108.7 . . ?
C31A C35A C34A 104.2(7) . . ?
C31A C35A H35A 110.9 . . ?
C34A C35A H35A 110.9 . . ?
C31A C35A H35B 110.9 . . ?
C34A C35A H35B 110.9 . . ?
H35A C35A H35B 108.9 . . ?
C35B C31B C32B 103.6(7) . . ?
C35B C31B Si2B 112.8(11) . . ?
C32B C31B Si2B 140.3(12) . . ?
C35B C31B H31B 95.7 . . ?
C32B C31B H31B 95.7 . . ?
Si2B C31B H31B 95.7 . . ?
C33B C32B C31B 110.6(7) . . ?
C33B C32B H32C 109.5 . . ?
C31B C32B H32C 109.5 . . ?
C33B C32B H32D 109.5 . . ?
C31B C32B H32D 109.5 . . ?
H32C C32B H32D 108.1 . . ?
C34B C33B C32B 103.5(7) . . ?
C34B C33B H33C 111.1 . . ?
C32B C33B H33C 111.1 . . ?
C34B C33B H33D 111.1 . . ?
C32B C33B H33D 111.1 . . ?
H33C C33B H33D 109.0 . . ?
C33B C34B C35B 107.6(8) . . ?
C33B C34B H34C 110.2 . . ?
C35B C34B H34C 110.2 . . ?
C33B C34B H34D 110.2 . . ?
C35B C34B H34D 110.2 . . ?
H34C C34B H34D 108.5 . . ?
C34B C35B C31B 106.4(7) . . ?
C34B C35B H35C 110.4 . . ?
C31B C35B H35C 110.4 . . ?
C34B C35B H35D 110.4 . . ?
C31B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?
C35C C31C C32C 99.1(8) . . ?
C35C C31C Si2C 115.7(13) . . ?
C32C C31C Si2C 105.5(7) . . ?
C35C C31C H31C 111.9 . . ?
C32C C31C H31C 111.9 . . ?
Si2C C31C H31C 111.9 . . ?
C33C C32C C31C 103.4(8) . . ?
C33C C32C H32E 111.1 . . ?
C31C C32C H32E 111.1 . . ?
C33C C32C H32F 111.1 . . ?
C31C C32C H32F 111.1 . . ?
H32E C32C H32F 109.1 . . ?
C32C C33C C34C 104.3(7) . . ?
C32C C33C H33E 110.9 . . ?
C34C C33C H33E 110.9 . . ?
C32C C33C H33F 110.9 . . ?
C34C C33C H33F 110.9 . . ?
H33E C33C H33F 108.9 . . ?
C35C C34C C33C 107.6(8) . . ?
C35C C34C H34E 110.2 . . ?
C33C C34C H34E 110.2 . . ?
C35C C34C H34F 110.2 . . ?
C33C C34C H34F 110.2 . . ?
H34E C34C H34F 108.5 . . ?
C34C C35C C31C 99.1(8) . . ?
C34C C35C H35E 112.0 . . ?
C31C C35C H35E 112.0 . . ?
C34C C35C H35F 112.0 . . ?
C31C C35C H35F 111.9 . . ?
H35E C35C H35F 109.6 . . ?
C35G C31G C32G 105.8(6) . . ?
C35G C31G Si2G 119.4(8) . . ?
C32G C31G Si2G 118.3(8) . . ?
C35G C31G H31G 103.7 . . ?
C32G C31G H31G 103.7 . . ?
Si2G C31G H31G 103.7 . . ?
C33G C32G C31G 106.4(6) . . ?
C33G C32G H32G 110.5 . . ?
C31G C32G H32G 110.5 . . ?
C33G C32G H32H 110.5 . . ?
C31G C32G H32H 110.5 . . ?
H32G C32G H32H 108.6 . . ?
C32G C33G C34G 101.3(7) . . ?
C32G C33G H33G 111.5 . . ?
C34G C33G H33G 111.5 . . ?
C32G C33G H33H 111.5 . . ?
C34G C33G H33H 111.5 . . ?
H33G C33G H33H 109.3 . . ?
C35G C34G C33G 103.7(7) . . ?
C35G C34G H34G 111.0 . . ?
C33G C34G H34G 111.0 . . ?
C35G C34G H34H 111.0 . . ?
C33G C34G H34H 111.0 . . ?
H34G C34G H34H 109.0 . . ?
C31G C35G C34G 103.6(7) . . ?
C31G C35G H35G 111.0 . . ?
C34G C35G H35G 111.0 . . ?
C31G C35G H35H 111.0 . . ?
C34G C35G H35H 111.0 . . ?
H35G C35G H35H 109.0 . . ?
C35H C31H C32H 104.0(6) . . ?
C35H C31H Si2H 119.4(7) . . ?
C32H C31H Si2H 115.6(7) . . ?
C35H C31H H31H 105.6 . . ?
C32H C31H H31H 105.6 . . ?
Si2H C31H H31H 105.6 . . ?
C33H C32H C31H 104.6(6) . . ?
C33H C32H H32I 110.8 . . ?
C31H C32H H32I 110.8 . . ?
C33H C32H H32J 110.8 . . ?
C31H C32H H32J 110.8 . . ?
H32I C32H H32J 108.9 . . ?
C32H C33H C34H 106.5(6) . . ?
C32H C33H H33I 110.4 . . ?
C34H C33H H33I 110.4 . . ?
C32H C33H H33J 110.4 . . ?
C34H C33H H33J 110.4 . . ?
H33I C33H H33J 108.6 . . ?
C35H C34H C33H 108.2(6) . . ?
C35H C34H H34I 110.0 . . ?
C33H C34H H34I 110.0 . . ?
C35H C34H H34J 110.1 . . ?
C33H C34H H34J 110.1 . . ?
H34I C34H H34J 108.4 . . ?
C34H C35H C31H 104.3(6) . . ?
C34H C35H H35I 110.9 . . ?
C31H C35H H35I 110.9 . . ?
C34H C35H H35J 110.9 . . ?
C31H C35H H35J 110.9 . . ?
H35I C35H H35J 108.9 . . ?
C35I C31I C32I 102.4(7) . . ?
C35I C31I Si2I 115.4(8) . . ?
C32I C31I Si2I 119.3(8) . . ?
C35I C31I H31I 106.2 . . ?
C32I C31I H31I 106.2 . . ?
Si2I C31I H31I 106.2 . . ?
C33I C32I C31I 106.3(7) . . ?
C33I C32I H32K 110.5 . . ?
C31I C32I H32K 110.5 . . ?
C33I C32I H32L 110.5 . . ?
C31I C32I H32L 110.5 . . ?
H32K C32I H32L 108.7 . . ?
C34I C33I C32I 104.6(6) . . ?
C34I C33I H33K 110.8 . . ?
C32I C33I H33K 110.8 . . ?
C34I C33I H33L 110.8 . . ?
C32I C33I H33L 110.8 . . ?
H33K C33I H33L 108.9 . . ?
C35I C34I C33I 109.2(7) . . ?
C35I C34I H34K 109.9 . . ?
C33I C34I H34K 109.9 . . ?
C35I C34I H34L 109.8 . . ?
C33I C34I H34L 109.8 . . ?
H34K C34I H34L 108.3 . . ?
C34I C35I C31I 103.9(7) . . ?
C34I C35I H35K 111.0 . . ?
C31I C35I H35K 111.0 . . ?
C34I C35I H35L 111.0 . . ?
C31I C35I H35L 111.0 . . ?
H35K C35I H35L 109.0 . . ?
C40A C36A C37A 108.6(7) . . ?
C40A C36A Si2A 111.9(11) . . ?
C37A C36A Si2A 124.2(12) . . ?
C40A C36A H36A 103.2 . . ?
C37A C36A H36A 103.2 . . ?
Si2A C36A H36A 103.2 . . ?
C38A C37A C36A 106.1(7) . . ?
C38A C37A H37A 110.5 . . ?
C36A C37A H37A 110.5 . . ?
C38A C37A H37B 110.5 . . ?
C36A C37A H37B 110.5 . . ?
H37A C37A H37B 108.7 . . ?
C39A C38A C37A 101.6(8) . . ?
C39A C38A H38A 111.4 . . ?
C37A C38A H38A 111.4 . . ?
C39A C38A H38B 111.4 . . ?
C37A C38A H38B 111.4 . . ?
H38A C38A H38B 109.3 . . ?
C38A C39A C40A 109.3(8) . . ?
C38A C39A H39A 109.8 . . ?
C40A C39A H39A 109.8 . . ?
C38A C39A H39B 109.8 . . ?
C40A C39A H39B 109.8 . . ?
H39A C39A H39B 108.3 . . ?
C39A C40A C36A 102.3(7) . . ?
C39A C40A H40A 111.3 . . ?
C36A C40A H40A 111.3 . . ?
C39A C40A H40B 111.3 . . ?
C36A C40A H40B 111.3 . . ?
H40A C40A H40B 109.2 . . ?
C40B C36B C37B 104.7(7) . . ?
C40B C36B Si2B 135.2(9) . . ?
C37B C36B Si2B 118.0(8) . . ?
C40B C36B H36B 94.7 . . ?
C37B C36B H36B 94.7 . . ?
Si2B C36B H36B 94.7 . . ?
C38B C37B C36B 108.2(7) . . ?
C38B C37B H37C 110.1 . . ?
C36B C37B H37C 110.1 . . ?
C38B C37B H37D 110.1 . . ?
C36B C37B H37D 110.1 . . ?
H37C C37B H37D 108.4 . . ?
C37B C38B C39B 104.0(7) . . ?
C37B C38B H38C 111.0 . . ?
C39B C38B H38C 111.0 . . ?
C37B C38B H38D 111.0 . . ?
C39B C38B H38D 110.9 . . ?
H38C C38B H38D 109.0 . . ?
C40B C39B C38B 105.7(8) . . ?
C40B C39B H39C 110.6 . . ?
C38B C39B H39C 110.6 . . ?
C40B C39B H39D 110.6 . . ?
C38B C39B H39D 110.6 . . ?
H39C C39B H39D 108.7 . . ?
C36B C40B C39B 102.7(8) . . ?
C36B C40B H40C 111.2 . . ?
C39B C40B H40C 111.2 . . ?
C36B C40B H40D 111.2 . . ?
C39B C40B H40D 111.2 . . ?
H40C C40B H40D 109.1 . . ?
C40C C36C C37C 105.3(7) . . ?
C40C C36C Si2C 111.3(10) . . ?
C37C C36C Si2C 114.6(14) . . ?
C40C C36C H36C 108.5 . . ?
C37C C36C H36C 108.5 . . ?
Si2C C36C H36C 108.5 . . ?
C38C C37C C36C 107.7(7) . . ?
C38C C37C H37E 110.2 . . ?
C36C C37C H37E 110.2 . . ?
C38C C37C H37F 110.2 . . ?
C36C C37C H37F 110.2 . . ?
H37E C37C H37F 108.5 . . ?
C37C C38C C39C 106.9(7) . . ?
C37C C38C H38E 110.3 . . ?
C39C C38C H38E 110.3 . . ?
C37C C38C H38F 110.3 . . ?
C39C C38C H38F 110.3 . . ?
H38E C38C H38F 108.6 . . ?
C38C C39C C40C 108.2(8) . . ?
C38C C39C H39E 110.1 . . ?
C40C C39C H39E 110.0 . . ?
C38C C39C H39F 110.1 . . ?
C40C C39C H39F 110.0 . . ?
H39E C39C H39F 108.4 . . ?
C39C C40C C36C 105.1(8) . . ?
C39C C40C H40E 110.7 . . ?
C36C C40C H40E 110.7 . . ?
C39C C40C H40F 110.7 . . ?
C36C C40C H40F 110.7 . . ?
H40E C40C H40F 108.8 . . ?
C40G C36G C37G 106.1(6) . . ?
C40G C36G Si2G 112.9(8) . . ?
C37G C36G Si2G 112.8(7) . . ?
C40G C36G H36G 108.3 . . ?
C37G C36G H36G 108.3 . . ?
Si2G C36G H36G 108.3 . . ?
C38G C37G C36G 104.1(6) . . ?
C38G C37G H37G 110.9 . . ?
C36G C37G H37G 110.9 . . ?
C38G C37G H37H 110.9 . . ?
C36G C37G H37H 110.9 . . ?
H37G C37G H37H 109.0 . . ?
C39G C38G C37G 104.9(7) . . ?
C39G C38G H38G 110.8 . . ?
C37G C38G H38G 110.8 . . ?
C39G C38G H38H 110.8 . . ?
C37G C38G H38H 110.8 . . ?
H38G C38G H38H 108.8 . . ?
C38G C39G C40G 108.6(7) . . ?
C38G C39G H39G 110.0 . . ?
C40G C39G H39G 110.0 . . ?
C38G C39G H39H 110.0 . . ?
C40G C39G H39H 110.0 . . ?
H39G C39G H39H 108.3 . . ?
C39G C40G C36G 105.8(6) . . ?
C39G C40G H40G 110.6 . . ?
C36G C40G H40G 110.6 . . ?
C39G C40G H40H 110.6 . . ?
C36G C40G H40H 110.6 . . ?
H40G C40G H40H 108.7 . . ?
C40H C36H C37H 106.0(6) . . ?
C40H C36H Si2H 114.6(8) . . ?
C37H C36H Si2H 114.1(8) . . ?
C40H C36H H36H 107.2 . . ?
C37H C36H H36H 107.2 . . ?
Si2H C36H H36H 107.2 . . ?
C38H C37H C36H 106.5(6) . . ?
C38H C37H H37I 110.4 . . ?
C36H C37H H37I 110.4 . . ?
C38H C37H H37J 110.4 . . ?
C36H C37H H37J 110.4 . . ?
H37I C37H H37J 108.6 . . ?
C37H C38H C39H 104.6(7) . . ?
C37H C38H H38I 110.8 . . ?
C39H C38H H38I 110.8 . . ?
C37H C38H H38J 110.8 . . ?
C39H C38H H38J 110.8 . . ?
H38I C38H H38J 108.9 . . ?
C40H C39H C38H 110.6(7) . . ?
C40H C39H H39I 109.5 . . ?
C38H C39H H39I 109.5 . . ?
C40H C39H H39J 109.5 . . ?
C38H C39H H39J 109.5 . . ?
H39I C39H H39J 108.1 . . ?
C39H C40H C36H 105.5(6) . . ?
C39H C40H H40I 110.6 . . ?
C36H C40H H40I 110.6 . . ?
C39H C40H H40J 110.6 . . ?
C36H C40H H40J 110.6 . . ?
H40I C40H H40J 108.8 . . ?
C40I C36I C37I 102.0(6) . . ?
C40I C36I Si2I 120.2(8) . . ?
C37I C36I Si2I 114.4(8) . . ?
C40I C36I H36I 106.4 . . ?
C37I C36I H36I 106.5 . . ?
Si2I C36I H36I 106.4 . . ?
C38I C37I C36I 104.8(7) . . ?
C38I C37I H37K 110.8 . . ?
C36I C37I H37K 110.8 . . ?
C38I C37I H37L 110.8 . . ?
C36I C37I H37L 110.8 . . ?
H37K C37I H37L 108.9 . . ?
C37I C38I C39I 104.5(7) . . ?
C37I C38I H38K 110.9 . . ?
C39I C38I H38K 110.9 . . ?
C37I C38I H38L 110.9 . . ?
C39I C38I H38L 110.9 . . ?
H38K C38I H38L 108.9 . . ?
C40I C39I C38I 109.8(7) . . ?
C40I C39I H39K 109.7 . . ?
C38I C39I H39K 109.7 . . ?
C40I C39I H39L 109.7 . . ?
C38I C39I H39L 109.7 . . ?
H39K C39I H39L 108.2 . . ?
C39I C40I C36I 103.5(6) . . ?
C39I C40I H40K 111.1 . . ?
C36I C40I H40K 111.1 . . ?
C39I C40I H40L 111.1 . . ?
C36I C40I H40L 111.1 . . ?
H40K C40I H40L 109.0 . . ?
O3 Cl1 O2 112.2(6) . . ?
O3 Cl1 O4 109.5(6) . . ?
O2 Cl1 O4 108.9(6) . . ?
O3 Cl1 O1 107.5(6) . . ?
O2 Cl1 O1 111.7(6) . . ?
O4 Cl1 O1 107.0(6) . . ?
O7 Cl2 O8 109.4(9) . . ?
O7 Cl2 O6 108.3(8) . . ?
O8 Cl2 O6 107.1(8) . . ?
O7 Cl2 O5 108.6(9) . . ?
O8 Cl2 O5 110.0(9) . . ?
O6 Cl2 O5 113.5(9) . . ?
Cl2 O5 Mn3A 134.6(10) . . ?
O8R Cl2R O6R 112.9(10) . . ?
O8R Cl2R O7R 109.7(10) . . ?
O6R Cl2R O7R 110.0(10) . . ?
O8R Cl2R O5R 116.7(10) . . ?
O6R Cl2R O5R 109.3(9) . . ?
O7R Cl2R O5R 97.1(9) . . ?
Cl2R O5R Mn3A 132.1(11) . . ?
Cl2R O8R C21C 104.7(11) . . ?
O10 Cl3 O11 115.5(5) . . ?
O10 Cl3 O9 123.1(5) . . ?
O11 Cl3 O9 110.8(5) . . ?
O10 Cl3 O12 99.9(6) . . ?
O11 Cl3 O12 105.8(6) . . ?
O9 Cl3 O12 97.4(5) . . ?
Cl3 O9 Mn2B 152.6(5) . . ?
O15 Cl4 O16 113.7(5) . . ?
O15 Cl4 O13 108.4(4) . . ?
O16 Cl4 O13 110.5(5) . . ?
O15 Cl4 O14 109.4(5) . . ?
O16 Cl4 O14 106.1(5) . . ?
O13 Cl4 O14 108.7(4) . . ?
Cl4 O13 Mn3B 137.9(4) . . ?
C5G C4G C3G 120.9(10) . . ?
C5G C4G H4G 119.5 . . ?
C3G C4G H4G 119.5 . . ?
C3H C4H C5H 115.0(10) . . ?
C3H C4H H4H 122.5 . . ?
C5H C4H H4H 122.5 . . ?
C9G C8G C7G 116.8(9) . . ?
C9G C8G H8G 121.6 . . ?
C7G C8G H8G 121.6 . . ?
C7H C8H C9H 125.1(10) . . ?
C7H C8H H8H 117.4 . . ?
C9H C8H H8H 117.4 . . ?
C9I C8I C7I 122.4(9) . . ?
C9I C8I H8I 118.8 . . ?
C7I C8I H8I 118.8 . . ?
N3G C21G C22G 124.4(10) . . ?
N3G C21G H21G 117.8 . . ?
C22G C21G H21G 117.8 . . ?
C22H C21H N3H 127.8(9) . . ?
C22H C21H H21H 116.1 . . ?
N3H C21H H21H 116.1 . . ?
N3I C21I C22I 119.2(9) . . ?
N3I C21I H21I 120.4 . . ?
C22I C21I H21I 120.4 . . ?
C22G C23G C24G 120.0(10) . . ?
C22G C23G H23G 120.0 . . ?
C24G C23G H23G 120.0 . . ?
C22H C23H C24H 124.3(10) . . ?
C22H C23H H23H 117.9 . . ?
C24H C23H H23H 117.9 . . ?
C22I C23I C24I 125.7(11) . . ?
C22I C23I H23I 117.1 . . ?
C24I C23I H23I 117.1 . . ?
C1 N1 Mn1A 149.7(15) . . ?
N1 C1 C2 149.3(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25G N3G C21G 117.8(8) . . ?
C25G N3G Mn1B 121.4(6) . . ?
C21G N3G Mn1B 120.7(7) . . ?
C25H N3H C21H 113.5(9) . . ?
C25H N3H Mn2B 120.1(7) . . ?
C21H N3H Mn2B 125.9(6) . . ?
C25I N3I C21I 117.2(9) . . ?
C25I N3I Mn3B 124.0(7) . . ?
C21I N3I Mn3B 118.8(6) . . ?
N1G C5G C4G 119.1(9) . . ?
N1G C5G H5G 120.5 . . ?
C4G C5G H5G 120.5 . . ?
N1H C5H C4H 120.3(10) . . ?
N1H C5H H5H 119.9 . . ?
C4H C5H H5H 119.9 . . ?
C2G C3G C4G 118.7(10) . . ?
C2G C3G H3G 120.6 . . ?
C4G C3G H3G 120.6 . . ?
C4H C3H C2H 126.5(10) . . ?
C4H C3H H3H 116.8 . . ?
C2H C3H H3H 116.8 . . ?
C2I C3I C4I 119.6(13) . . ?
C2I C3I H3I 120.2 . . ?
C4I C3I H3I 120.2 . . ?
C30G N4G C26G 115.9(8) . . ?
C30G N4G Mn2B 120.7(6) . . ?
C26G N4G Mn2B 123.2(6) . . ?
C26I N4I C30I 118.3(9) . . ?
C26I N4I Mn1B 120.4(6) . 2_655 ?
C30I N4I Mn1B 121.2(7) . 2_655 ?
C23G C22G C21G 114.3(9) . . ?
C23G C22G Si2G 123.6(8) . . ?
C21G C22G Si2G 122.0(8) . . ?
C21H C22H C23H 115.0(10) . . ?
C21H C22H Si2H 122.2(8) . . ?
C23H C22H Si2H 122.8(7) . . ?
C23I C22I C21I 115.2(10) . . ?
C23I C22I Si2I 127.4(8) . . ?
C21I C22I Si2I 117.2(7) . . ?
C25G C24G C23G 119.2(10) . . ?
C25G C24G H24G 120.4 . . ?
C23G C24G H24G 120.4 . . ?
C23H C24H C25H 110.7(10) . . ?
C23H C24H H24H 124.7 . . ?
C25H C24H H24H 124.7 . . ?
C25I C24I C23I 110.7(10) . . ?
C25I C24I H24I 124.6 . . ?
C23I C24I H24I 124.6 . . ?
N1 Mn1A N3A 85.2(6) . . ?
N1 Mn1A N4F 80.7(6) . 2_655 ?
N3A Mn1A N4F 88.5(5) . 2_655 ?
N1 Mn1A N1A 93.9(5) . . ?
N3A Mn1A N1A 90.1(4) . . ?
N4F Mn1A N1A 174.4(5) 2_655 . ?
N1 Mn1A O1A 173.5(5) . . ?
N3A Mn1A O1A 90.9(4) . . ?
N4F Mn1A O1A 94.1(5) 2_655 . ?
N1A Mn1A O1A 91.3(4) . . ?
N1 Mn1A N2C 93.7(6) . 2_655 ?
N3A Mn1A N2C 178.8(5) . 2_655 ?
N4F Mn1A N2C 91.8(5) 2_655 2_655 ?
N1A Mn1A N2C 89.5(4) . 2_655 ?
O1A Mn1A N2C 90.2(5) . 2_655 ?
N2I Mn1B N3G 175.6(3) 2_655 . ?
N2I Mn1B N4I 90.8(3) 2_655 2_655 ?
N3G Mn1B N4I 89.1(3) . 2_655 ?
N2I Mn1B N1G 91.1(3) 2_655 . ?
N3G Mn1B N1G 88.8(3) . . ?
N4I Mn1B N1G 177.1(3) 2_655 . ?
N2I Mn1B N2 91.6(3) 2_655 . ?
N3G Mn1B N2 92.8(3) . . ?
N4I Mn1B N2 89.7(3) 2_655 . ?
N1G Mn1B N2 92.5(3) . . ?
N2I Mn1B O4A 87.9(3) 2_655 . ?
N3G Mn1B O4A 87.7(3) . . ?
N4I Mn1B O4A 89.2(3) 2_655 . ?
N1G Mn1B O4A 88.7(3) . . ?
N2 Mn1B O4A 178.7(3) . . ?
N1B Mn2A N4A 179.4(5) . . ?
N1B Mn2A N3B 91.9(5) . . ?
N4A Mn2A N3B 87.9(4) . . ?
N1B Mn2A N2A 91.3(5) . . ?
N4A Mn2A N2A 88.9(4) . . ?
N3B Mn2A N2A 176.1(4) . . ?
N1B Mn2A O2A 82.2(5) . . ?
N4A Mn2A O2A 97.2(4) . . ?
N3B Mn2A O2A 85.4(5) . . ?
N2A Mn2A O2A 92.9(4) . . ?
N2G Mn2B N3H 175.4(3) . . ?
N2G Mn2B N4G 89.4(3) . . ?
N3H Mn2B N4G 87.0(3) . . ?
N2G Mn2B N1H 94.6(3) . . ?
N3H Mn2B N1H 88.6(3) . . ?
N4G Mn2B N1H 173.2(3) . . ?
N2G Mn2B O5A 89.7(3) . . ?
N3H Mn2B O5A 93.5(3) . . ?
N4G Mn2B O5A 94.4(3) . . ?
N1H Mn2B O5A 91.1(3) . . ?
N2G Mn2B O9 89.8(3) . . ?
N3H Mn2B O9 87.3(3) . . ?
N4G Mn2B O9 91.3(3) . . ?
N1H Mn2B O9 83.2(3) . . ?
O5A Mn2B O9 174.3(3) . . ?
N2B Mn3A N3C 172.7(5) . . ?
N2B Mn3A N4B 83.6(5) . . ?
N3C Mn3A N4B 93.9(5) . . ?
N2B Mn3A O5R 92.8(5) . . ?
N3C Mn3A O5R 80.2(6) . . ?
N4B Mn3A O5R 87.2(6) . . ?
N2B Mn3A N1C 94.8(5) . . ?
N3C Mn3A N1C 87.3(5) . . ?
N4B Mn3A N1C 175.9(5) . . ?
O5R Mn3A N1C 89.2(7) . . ?
N2B Mn3A O5 79.5(6) . . ?
N3C Mn3A O5 94.1(6) . . ?
N4B Mn3A O5 96.8(5) . . ?
N1C Mn3A O5 79.2(5) . . ?
N2B Mn3A O3A 95.4(5) . . ?
N3C Mn3A O3A 91.7(5) . . ?
N4B Mn3A O3A 99.4(5) . . ?
O5R Mn3A O3A 170.0(6) . . ?
N1C Mn3A O3A 84.5(5) . . ?
O5 Mn3A O3A 162.4(5) . . ?
N2H Mn3B N3I 177.1(3) . . ?
N2H Mn3B O6A 93.3(3) . . ?
N3I Mn3B O6A 89.6(3) . . ?
N2H Mn3B N1I 87.8(3) . . ?
N3I Mn3B N1I 92.6(3) . . ?
O6A Mn3B N1I 91.4(3) . . ?
N2H Mn3B N4H 89.5(3) . . ?
N3I Mn3B N4H 90.0(3) . . ?
O6A Mn3B N4H 91.0(2) . . ?
N1I Mn3B N4H 176.5(3) . . ?
N2H Mn3B O13 87.4(3) . . ?
N3I Mn3B O13 89.7(3) . . ?
O6A Mn3B O13 171.8(3) . . ?
N1I Mn3B O13 96.8(3) . . ?
N4H Mn3B O13 80.9(2) . . ?
C11A Si1A C16A 109.3(8) . . ?
C11A Si1A C2A 113.1(8) . . ?
C16A Si1A C2A 101.2(7) . . ?
C11A Si1A C7A 110.2(7) . . ?
C16A Si1A C7A 116.5(7) . . ?
C2A Si1A C7A 106.3(6) . . ?
C11A Si1A C20A 89.5(7) . . ?
C16A Si1A C20A 38.7(5) . . ?
C2A Si1A C20A 139.9(6) . . ?
C7A Si1A C20A 95.2(7) . . ?
C16B Si1B C2B 113.5(9) . . ?
C16B Si1B C11B 126.0(8) . . ?
C2B Si1B C11B 98.2(7) . . ?
C16B Si1B C7B 118.6(7) . . ?
C2B Si1B C7B 110.2(7) . . ?
C11B Si1B C7B 86.3(7) . . ?
C11C Si1C C16C 112.4(9) . . ?
C11C Si1C C7C 111.5(8) . . ?
C16C Si1C C7C 109.2(7) . . ?
C11C Si1C C2C 109.0(9) . . ?
C16C Si1C C2C 115.0(8) . . ?
C7C Si1C C2C 98.9(7) . . ?
C7G Si1G C11G 110.2(5) . . ?
C7G Si1G C16G 109.3(5) . . ?
C11G Si1G C16G 110.8(5) . . ?
C7G Si1G C2G 107.2(5) . . ?
C11G Si1G C2G 109.1(5) . . ?
C16G Si1G C2G 110.2(4) . . ?
C11H Si1H C2H 109.2(5) . . ?
C11H Si1H C7H 110.9(5) . . ?
C2H Si1H C7H 105.4(5) . . ?
C11H Si1H C16H 113.2(5) . . ?
C2H Si1H C16H 110.4(5) . . ?
C7H Si1H C16H 107.6(4) . . ?
C16I Si1I C7I 106.9(5) . . ?
C16I Si1I C2I 110.6(5) . . ?
C7I Si1I C2I 108.4(5) . . ?
C16I Si1I C11I 105.7(5) . . ?
C7I Si1I C11I 110.4(5) . . ?
C2I Si1I C11I 114.6(5) . . ?
C36A Si2A C31A 110.4(8) . . ?
C36A Si2A C22A 115.9(7) . . ?
C31A Si2A C22A 110.8(7) . . ?
C36A Si2A C27A 104.6(7) . . ?
C31A Si2A C27A 107.7(6) . . ?
C22A Si2A C27A 106.9(5) . . ?
C36B Si2B C22B 112.4(7) . . ?
C36B Si2B C31B 110.5(9) . . ?
C22B Si2B C31B 110.5(7) . . ?
C36B Si2B C27B 116.2(7) . . ?
C22B Si2B C27B 115.5(7) . . ?
C31B Si2B C27B 89.3(8) . . ?
C36C Si2C C29F 108.3(8) . . ?
C36C Si2C C31C 118.4(7) . . ?
C29F Si2C C31C 112.8(8) . . ?
C36C Si2C C22C 106.4(7) . . ?
C29F Si2C C22C 94.4(6) . . ?
C31C Si2C C22C 113.6(6) . . ?
C22G Si2G C31G 113.9(5) . . ?
C22G Si2G C27G 104.8(4) . . ?
C31G Si2G C27G 105.5(5) . . ?
C22G Si2G C36G 109.9(5) . . ?
C31G Si2G C36G 111.6(5) . . ?
C27G Si2G C36G 110.8(5) . . ?
C22H Si2H C31H 111.4(4) . . ?
C22H Si2H C36H 107.4(5) . . ?
C31H Si2H C36H 112.3(5) . . ?
C22H Si2H C27H 107.5(4) . . ?
C31H Si2H C27H 109.7(4) . . ?
C36H Si2H C27H 108.4(4) . . ?
C31I Si2I C22I 111.2(5) . . ?
C31I Si2I C36I 112.6(5) . . ?
C22I Si2I C36I 107.2(5) . . ?
C31I Si2I C27I 109.6(5) . . ?
C22I Si2I C27I 106.2(5) . . ?
C36I Si2I C27I 109.8(5) . . ?
C3 N2 Mn1B 177.9(9) . . ?
N2 C3 C4 173.5(11) . . ?
C3 C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N3G C25G C24G 124.0(9) . . ?
N3G C25G H25G 118.0 . . ?
C24G C25G H25G 118.0 . . ?
N3H C25H C24H 128.4(11) . . ?
N3H C25H H25H 115.8 . . ?
C24H C25H H25H 115.8 . . ?
N3I C25I C24I 131.7(10) . . ?
N3I C25I H25I 114.2 . . ?
C24I C25I H25I 114.2 . . ?
C27G C26G N4G 123.6(9) . . ?
C27G C26G H26G 118.2 . . ?
N4G C26G H26G 118.2 . . ?
N4I C26I C27I 121.0(10) . . ?
N4I C26I H26I 119.5 . . ?
C27I C26I H26I 119.5 . . ?
C26G C27G C28G 120.7(9) . . ?
C26G C27G Si2G 119.1(8) . . ?
C28G C27G Si2G 120.1(8) . . ?
C28I C27I C26I 118.3(11) . . ?
C28I C27I Si2I 122.8(9) . . ?
C26I C27I Si2I 118.8(8) . . ?
C27G C28G C29G 117.5(9) . . ?
C27G C28G H28G 121.3 . . ?
C29G C28G H28G 121.3 . . ?
C27I C28I C29I 122.1(11) . . ?
C27I C28I H28I 119.0 . . ?
C29I C28I H28I 119.0 . . ?
C30G C29G C28G 116.9(10) . . ?
C30G C29G H29G 121.6 . . ?
C28G C29G H29G 121.6 . . ?
C30I C29I C28I 114.8(10) . . ?
C30I C29I H29I 122.6 . . ?
C28I C29I H29I 122.6 . . ?
C29G C30G N4G 125.4(9) . . ?
C29G C30G H30G 117.3 . . ?
N4G C30G H30G 117.3 . . ?
N4I C30I C29I 124.7(10) . . ?
N4I C30I H30I 117.7 . . ?
C29I C30I H30I 117.7 . . ?
C3I C4I C5I 119.0(11) . . ?
C3I C4I H4I 120.5 . . ?
C5I C4I H4I 120.5 . . ?
N2G C6G C7G 125.5(9) . . ?
N2G C6G H6G 117.3 . . ?
C7G C6G H6G 117.3 . . ?
N2H C6H C7H 124.9(10) . . ?
N2H C6H H6H 117.5 . . ?
C7H C6H H6H 117.5 . . ?
N1I C5I C4I 118.8(11) . . ?
N1I C5I H5I 120.6 . . ?
C4I C5I H5I 120.6 . . ?
N2I C6I C7I 119.1(9) . . ?
N2I C6I H6I 120.5 . . ?
C7I C6I H6I 120.5 . . ?
C6G C7G C8G 114.8(9) . . ?
C6G C7G Si1G 121.6(9) . . ?
C8G C7G Si1G 123.6(7) . . ?
C8H C7H C6H 115.8(10) . . ?
C8H C7H Si1H 124.3(8) . . ?
C6H C7H Si1H 119.8(8) . . ?
C8I C7I C6I 113.7(9) . . ?
C8I C7I Si1I 125.0(8) . . ?
C6I C7I Si1I 121.3(8) . . ?
C10G C9G C8G 120.3(10) . . ?
C10G C9G H9G 119.8 . . ?
C8G C9G H9G 119.8 . . ?
C8H C9H C10H 118.3(10) . . ?
C8H C9H H9H 120.9 . . ?
C10H C9H H9H 120.9 . . ?
C8I C9I C10I 118.4(10) . . ?
C8I C9I H9I 120.8 . . ?
C10I C9I H9I 120.8 . . ?
N2G C10G C9G 127.7(10) . . ?
N2G C10G H10G 116.1 . . ?
C9G C10G H10G 116.1 . . ?
N2H C10H C9H 116.8(9) . . ?
N2H C10H H10H 121.6 . . ?
C9H C10H H10H 121.6 . . ?
N2I C10I C9I 125.6(11) . . ?
N2I C10I H10I 117.2 . . ?
C9I C10I H10I 117.2 . . ?
C1G N1G C5G 120.8(9) . . ?
C1G N1G Mn1B 121.1(7) . . ?
C5G N1G Mn1B 118.0(7) . . ?
C5H N1H C1H 121.7(9) . . ?
C5H N1H Mn2B 117.0(7) . . ?
C1H N1H Mn2B 120.7(6) . . ?
C1I N1I C5I 120.2(11) . . ?
C1I N1I Mn3B 122.9(8) . . ?
C5I N1I Mn3B 116.9(8) . . ?
N1G C1G C2G 123.1(9) . . ?
N1G C1G H1G 118.4 . . ?
C2G C1G H1G 118.4 . . ?
N1H C1H C2H 124.3(9) . . ?
N1H C1H H1H 117.8 . . ?
C2H C1H H1H 117.8 . . ?
N1I C1I C2I 124.4(11) . . ?
N1I C1I H1I 117.8 . . ?
C2I C1I H1I 117.8 . . ?
C10G N2G C6G 113.7(8) . . ?
C10G N2G Mn2B 126.1(7) . . ?
C6G N2G Mn2B 120.1(6) . . ?
C6H N2H C10H 119.0(8) . . ?
C6H N2H Mn3B 125.2(7) . . ?
C10H N2H Mn3B 115.1(6) . . ?
C10I N2I C6I 120.7(9) . . ?
C10I N2I Mn1B 122.4(7) . 2_655 ?
C6I N2I Mn1B 116.6(6) . 2_655 ?
C3G C2G C1G 116.9(9) . . ?
C3G C2G Si1G 124.2(8) . . ?
C1G C2G Si1G 118.7(7) . . ?
C1H C2H C3H 112.0(10) . . ?
C1H C2H Si1H 121.9(8) . . ?
C3H C2H Si1H 124.4(8) . . ?
C3I C2I C1I 117.9(12) . . ?
C3I C2I Si1I 122.1(10) . . ?
C1I C2I Si1I 120.0(8) . . ?
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
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
N1A Mn1A 2.139(7) . ?
C1A C2A 1.3900 . ?
C1A H1A 0.9400 . ?
C2A C3A 1.3900 . ?
C2A Si1A 1.889(9) . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9400 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9400 . ?
C5A H5A 0.9400 . ?
N2A C6A 1.3900 . ?
N2A C10A 1.3900 . ?
N2A Mn2A 2.209(8) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.3900 . ?
C7A Si1A 1.923(9) . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9400 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9400 . ?
C10A H10A 0.9400 . ?
N3A C21A 1.3900 . ?
N3A C25A 1.3900 . ?
N3A Mn1A 2.135(8) . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9400 . ?
C22A C23A 1.3900 . ?
C22A Si2A 1.841(8) . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9400 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9400 . ?
C25A H25A 0.9400 . ?
N4A C26A 1.3900 . ?
N4A C30A 1.3900 . ?
N4A Mn2A 2.140(8) . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9400 . ?
C27A C28A 1.3900 . ?
C27A Si2A 1.965(9) . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9400 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9400 . ?
C30A H30A 0.9400 . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
N1B Mn2A 2.064(7) . ?
C1B C2B 1.3900 . ?
C1B H1B 0.9400 . ?
C2B C3B 1.3900 . ?
C2B Si1B 1.963(11) . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9400 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9400 . ?
C5B H5B 0.9400 . ?
N2B C6B 1.3900 . ?
N2B C10B 1.3900 . ?
N2B Mn3A 2.056(7) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.3900 . ?
C7B Si1B 2.115(10) . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9400 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9400 . ?
C10B H10B 0.9400 . ?
N3B C21B 1.3900 . ?
N3B C25B 1.3900 . ?
N3B Mn2A 2.194(9) . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9400 . ?
C22B C23B 1.3900 . ?
C22B Si2B 1.788(8) . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9400 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9400 . ?
C25B H25B 0.9400 . ?
N4B C26B 1.3900 . ?
N4B C30B 1.3900 . ?
N4B Mn3A 2.076(9) . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9400 . ?
C27B C28B 1.3900 . ?
C27B Si2B 1.847(10) . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9400 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9400 . ?
C30B H30B 0.9400 . ?
N1C C1C 1.3900 . ?
N1C C5C 1.3900 . ?
N1C Mn3A 2.103(7) . ?
C1C C2C 1.3900 . ?
C1C H1C 0.9400 . ?
C2C C3C 1.3900 . ?
C2C Si1C 2.067(11) . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9400 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9400 . ?
C5C H5C 0.9400 . ?
N2C C6C 1.3900 . ?
N2C C10C 1.3900 . ?
N2C Mn1A 2.230(11) 2_655 ?
C6C C7C 1.3900 . ?
C6C H6C 0.9400 . ?
C7C C8C 1.3900 . ?
C7C Si1C 2.042(8) . ?
C8C C9C 1.3900 . ?
C8C H8C 0.9400 . ?
C9C C10C 1.3900 . ?
C9C H9C 0.9400 . ?
C10C H10C 0.9400 . ?
N3C C21C 1.3900 . ?
N3C C25C 1.3900 . ?
N3C Mn3A 2.070(9) . ?
C21C C22C 1.3900 . ?
C21C O8R 1.91(3) . ?
C21C H21C 0.9400 . ?
C22C C23C 1.3900 . ?
C22C Si2C 2.077(11) . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9400 . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9400 . ?
C25C H25C 0.9400 . ?
N4H C26H 1.3900 . ?
N4H C30H 1.3900 . ?
N4H Mn3B 2.196(5) . ?
C26H C27H 1.3900 . ?
C26H H26H 0.9400 . ?
C27H C28H 1.3900 . ?
C27H Si2H 1.921(5) . ?
C28H C29H 1.3900 . ?
C28H H28H 0.9400 . ?
C29H C30H 1.3900 . ?
C29H H29H 0.9400 . ?
C30H H30H 0.9400 . ?
N4F C26F 1.3900 . ?
N4F C30F 1.3900 . ?
N4F Mn1A 2.137(10) 2_655 ?
C26F C27F 1.3900 . ?
C26F H26F 0.9400 . ?
C27F C28F 1.3900 . ?
C27F H27F 0.9400 . ?
C28F C29F 1.3900 . ?
C28F H28F 0.9400 . ?
C29F C30F 1.3900 . ?
C29F Si2C 1.964(11) . ?
C30F H30F 0.9400 . ?
C11A C15A 1.501(6) . ?
C11A C12A 1.534(6) . ?
C11A Si1A 1.795(12) . ?
C11A H11A 0.9900 . ?
C12A C13A 1.498(6) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C13A C14A 1.516(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C15A 1.506(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C11B C15B 1.499(7) . ?
C11B C12B 1.531(7) . ?
C11B Si1B 1.987(15) . ?
C11B H11B 0.9900 . ?
C12B C13B 1.488(7) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13B C14B 1.492(8) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C14B C15B 1.491(8) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C11C C15C 1.506(7) . ?
C11C C12C 1.525(7) . ?
C11C Si1C 1.796(14) . ?
C11C H11C 0.9900 . ?
C12C C13C 1.475(8) . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13C C14C 1.495(8) . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C14C C15C 1.492(8) . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C11G C12G 1.518(7) . ?
C11G C15G 1.521(7) . ?
C11G Si1G 1.839(11) . ?
C11G H11G 0.9900 . ?
C12G C13G 1.489(7) . ?
C12G H12G 0.9800 . ?
C12G H12H 0.9800 . ?
C13G C14G 1.497(8) . ?
C13G H13G 0.9800 . ?
C13G H13H 0.9800 . ?
C14G C15G 1.494(7) . ?
C14G H14G 0.9800 . ?
C14G H14H 0.9800 . ?
C15G H15G 0.9800 . ?
C15G H15H 0.9800 . ?
C11H C15H 1.509(7) . ?
C11H C12H 1.534(7) . ?
C11H Si1H 1.814(10) . ?
C11H H11H 0.9900 . ?
C12H C13H 1.491(7) . ?
C12H H12I 0.9800 . ?
C12H H12J 0.9800 . ?
C13H C14H 1.496(7) . ?
C13H H13I 0.9800 . ?
C13H H13J 0.9800 . ?
C14H C15H 1.489(7) . ?
C14H H14I 0.9800 . ?
C14H H14J 0.9800 . ?
C15H H15I 0.9800 . ?
C15H H15J 0.9800 . ?
C11I C15I 1.493(7) . ?
C11I C12I 1.535(7) . ?
C11I Si1I 1.936(12) . ?
C11I H11I 0.9900 . ?
C12I C13I 1.482(7) . ?
C12I H12K 0.9800 . ?
C12I H12L 0.9800 . ?
C13I C14I 1.481(7) . ?
C13I H13K 0.9800 . ?
C13I H13L 0.9800 . ?
C14I C15I 1.493(7) . ?
C14I H14K 0.9800 . ?
C14I H14L 0.9800 . ?
C15I H15K 0.9800 . ?
C15I H15L 0.9800 . ?
C16A C20A 1.512(8) . ?
C16A C17A 1.522(7) . ?
C16A Si1A 1.819(17) . ?
C16A H16A 0.9900 . ?
C17A C18A 1.488(8) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C18A C19A 1.476(8) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C19A C20A 1.489(8) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C20A Si1A 2.42(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C16B C20B 1.498(7) . ?
C16B C17B 1.530(8) . ?
C16B Si1B 1.834(19) . ?
C16B H16B 0.9900 . ?
C17B C18B 1.493(8) . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18B C19B 1.501(8) . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19B C20B 1.502(8) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C16C C20C 1.511(8) . ?
C16C C17C 1.546(7) . ?
C16C Si1C 1.857(16) . ?
C16C H16C 0.9900 . ?
C17C C18C 1.481(8) . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C18C C19C 1.504(8) . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C19C C20C 1.501(8) . ?
C19C H19E 0.9800 . ?
C19C H19F 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
C16G C20G 1.514(7) . ?
C16G C17G 1.521(7) . ?
C16G Si1G 1.873(10) . ?
C16G H16G 0.9900 . ?
C17G C18G 1.488(7) . ?
C17G H17G 0.9800 . ?
C17G H17H 0.9800 . ?
C18G C19G 1.499(7) . ?
C18G H18G 0.9800 . ?
C18G H18H 0.9800 . ?
C19G C20G 1.484(7) . ?
C19G H19G 0.9800 . ?
C19G H19H 0.9800 . ?
C20G H20G 0.9800 . ?
C20G H20H 0.9800 . ?
C16H C20H 1.517(7) . ?
C16H C17H 1.526(7) . ?
C16H Si1H 1.901(10) . ?
C16H H16H 0.9900 . ?
C17H C18H 1.487(7) . ?
C17H H17I 0.9800 . ?
C17H H17J 0.9800 . ?
C18H C19H 1.479(7) . ?
C18H H18I 0.9800 . ?
C18H H18J 0.9800 . ?
C19H C20H 1.497(7) . ?
C19H H19I 0.9800 . ?
C19H H19J 0.9800 . ?
C20H H20I 0.9800 . ?
C20H H20J 0.9800 . ?
C16I C20I 1.511(7) . ?
C16I C17I 1.531(7) . ?
C16I Si1I 1.836(10) . ?
C16I H16I 0.9900 . ?
C17I C18I 1.488(7) . ?
C17I H17K 0.9800 . ?
C17I H17L 0.9800 . ?
C18I C19I 1.481(7) . ?
C18I H18K 0.9800 . ?
C18I H18L 0.9800 . ?
C19I C20I 1.502(7) . ?
C19I H19K 0.9800 . ?
C19I H19L 0.9800 . ?
C20I H20K 0.9800 . ?
C20I H20L 0.9800 . ?
C31A C35A 1.489(7) . ?
C31A C32A 1.530(7) . ?
C31A Si2A 1.760(13) . ?
C31A H31A 0.9900 . ?
C32A C33A 1.492(8) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C33A C34A 1.496(8) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C34A C35A 1.508(8) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C31B C35B 1.517(7) . ?
C31B C32B 1.529(7) . ?
C31B Si2B 1.814(14) . ?
C31B H31B 0.9900 . ?
C32B C33B 1.493(8) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C33B C34B 1.491(8) . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34B C35B 1.498(8) . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C31C C35C 1.527(8) . ?
C31C C32C 1.551(8) . ?
C31C Si2C 1.968(9) . ?
C31C H31C 0.9900 . ?
C32C C33C 1.497(8) . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C33C C34C 1.506(8) . ?
C33C H33E 0.9800 . ?
C33C H33F 0.9800 . ?
C34C C35C 1.506(8) . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C31G C35G 1.504(7) . ?
C31G C32G 1.542(7) . ?
C31G Si2G 1.865(11) . ?
C31G H31G 0.9900 . ?
C32G C33G 1.489(7) . ?
C32G H32G 0.9800 . ?
C32G H32H 0.9800 . ?
C33G C34G 1.521(8) . ?
C33G H33G 0.9800 . ?
C33G H33H 0.9800 . ?
C34G C35G 1.507(7) . ?
C34G H34G 0.9800 . ?
C34G H34H 0.9800 . ?
C35G H35G 0.9800 . ?
C35G H35H 0.9800 . ?
C31H C35H 1.496(7) . ?
C31H C32H 1.535(7) . ?
C31H Si2H 1.887(9) . ?
C31H H31H 0.9900 . ?
C32H C33H 1.488(7) . ?
C32H H32I 0.9800 . ?
C32H H32J 0.9800 . ?
C33H C34H 1.500(7) . ?
C33H H33I 0.9800 . ?
C33H H33J 0.9800 . ?
C34H C35H 1.487(7) . ?
C34H H34I 0.9800 . ?
C34H H34J 0.9800 . ?
C35H H35I 0.9800 . ?
C35H H35J 0.9800 . ?
C31I C35I 1.511(7) . ?
C31I C32I 1.531(7) . ?
C31I Si2I 1.839(10) . ?
C31I H31I 0.9900 . ?
C32I C33I 1.502(7) . ?
C32I H32K 0.9800 . ?
C32I H32L 0.9800 . ?
C33I C34I 1.500(7) . ?
C33I H33K 0.9800 . ?
C33I H33L 0.9800 . ?
C34I C35I 1.498(7) . ?
C34I H34K 0.9800 . ?
C34I H34L 0.9800 . ?
C35I H35K 0.9800 . ?
C35I H35L 0.9800 . ?
C36A C40A 1.506(7) . ?
C36A C37A 1.510(7) . ?
C36A Si2A 1.701(14) . ?
C36A H36A 0.9900 . ?
C37A C38A 1.509(8) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C38A C39A 1.483(8) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C39A C40A 1.492(7) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C36B C40B 1.495(7) . ?
C36B C37B 1.527(7) . ?
C36B Si2B 1.749(12) . ?
C36B H36B 0.9900 . ?
C37B C38B 1.482(8) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C38B C39B 1.507(8) . ?
C38B H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C39B C40B 1.498(8) . ?
C39B H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C40B H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C36C C40C 1.509(7) . ?
C36C C37C 1.528(7) . ?
C36C Si2C 1.899(16) . ?
C36C H36C 0.9900 . ?
C37C C38C 1.486(8) . ?
C37C H37E 0.9800 . ?
C37C H37F 0.9800 . ?
C38C C39C 1.489(8) . ?
C38C H38E 0.9800 . ?
C38C H38F 0.9800 . ?
C39C C40C 1.496(8) . ?
C39C H39E 0.9800 . ?
C39C H39F 0.9800 . ?
C40C H40E 0.9800 . ?
C40C H40F 0.9800 . ?
C36G C40G 1.511(7) . ?
C36G C37G 1.527(7) . ?
C36G Si2G 1.946(10) . ?
C36G H36G 0.9900 . ?
C37G C38G 1.493(7) . ?
C37G H37G 0.9800 . ?
C37G H37H 0.9800 . ?
C38G C39G 1.485(7) . ?
C38G H38G 0.9800 . ?
C38G H38H 0.9800 . ?
C39G C40G 1.488(7) . ?
C39G H39G 0.9800 . ?
C39G H39H 0.9800 . ?
C40G H40G 0.9800 . ?
C40G H40H 0.9800 . ?
C36H C40H 1.511(7) . ?
C36H C37H 1.536(7) . ?
C36H Si2H 1.920(10) . ?
C36H H36H 0.9900 . ?
C37H C38H 1.489(7) . ?
C37H H37I 0.9800 . ?
C37H H37J 0.9800 . ?
C38H C39H 1.493(7) . ?
C38H H38I 0.9800 . ?
C38H H38J 0.9800 . ?
C39H C40H 1.492(7) . ?
C39H H39I 0.9800 . ?
C39H H39J 0.9800 . ?
C40H H40I 0.9800 . ?
C40H H40J 0.9800 . ?
C36I C40I 1.515(7) . ?
C36I C37I 1.534(7) . ?
C36I Si2I 1.902(10) . ?
C36I H36I 0.9900 . ?
C37I C38I 1.478(7) . ?
C37I H37K 0.9800 . ?
C37I H37L 0.9800 . ?
C38I C39I 1.490(7) . ?
C38I H38K 0.9800 . ?
C38I H38L 0.9800 . ?
C39I C40I 1.484(7) . ?
C39I H39K 0.9800 . ?
C39I H39L 0.9800 . ?
C40I H40K 0.9800 . ?
C40I H40L 0.9800 . ?
Cl1 O3 1.473(6) . ?
Cl1 O2 1.484(6) . ?
Cl1 O4 1.490(6) . ?
Cl1 O1 1.497(6) . ?
Cl2 O7 1.442(8) . ?
Cl2 O8 1.472(8) . ?
Cl2 O6 1.472(8) . ?
Cl2 O5 1.477(8) . ?
O5 Mn3A 2.334(15) . ?
Cl2R O8R 1.441(8) . ?
Cl2R O6R 1.450(8) . ?
Cl2R O7R 1.473(8) . ?
Cl2R O5R 1.502(8) . ?
O5R Mn3A 2.089(17) . ?
Cl3 O10 1.427(7) . ?
Cl3 O11 1.427(6) . ?
Cl3 O9 1.457(5) . ?
Cl3 O12 1.535(7) . ?
O9 Mn2B 2.241(6) . ?
Cl4 O15 1.432(6) . ?
Cl4 O16 1.445(6) . ?
Cl4 O13 1.473(5) . ?
Cl4 O14 1.488(6) . ?
O13 Mn3B 2.265(6) . ?
O1A Mn1A 2.150(10) . ?
O2A Mn2A 2.305(12) . ?
O3A Mn3A 2.488(13) . ?
O4A Mn1B 2.219(6) . ?
O5A Mn2B 2.192(6) . ?
O6A Mn3B 2.139(6) . ?
C4G C5G 1.382(13) . ?
C4G C3G 1.423(12) . ?
C4G H4G 0.9400 . ?
C4H C3H 1.379(13) . ?
C4H C5H 1.458(13) . ?
C4H H4H 0.9400 . ?
C8G C9G 1.402(13) . ?
C8G C7G 1.469(14) . ?
C8G H8G 0.9400 . ?
C8H C7H 1.324(12) . ?
C8H C9H 1.373(12) . ?
C8H H8H 0.9400 . ?
C8I C9I 1.322(13) . ?
C8I C7I 1.461(13) . ?
C8I H8I 0.9400 . ?
C21G N3G 1.351(11) . ?
C21G C22G 1.399(12) . ?
C21G H21G 0.9400 . ?
C21H C22H 1.350(11) . ?
C21H N3H 1.364(11) . ?
C21H H21H 0.9400 . ?
C21I N3I 1.369(11) . ?
C21I C22I 1.483(13) . ?
C21I H21I 0.9400 . ?
C23G C22G 1.391(13) . ?
C23G C24G 1.403(12) . ?
C23G H23G 0.9400 . ?
C23H C22H 1.352(12) . ?
C23H C24H 1.417(14) . ?
C23H H23H 0.9400 . ?
C23I C22I 1.369(12) . ?
C23I C24I 1.398(13) . ?
C23I H23I 0.9400 . ?
N1 C1 1.201(9) . ?
N1 Mn1A 2.032(8) . ?
C1 C2 1.421(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
N3G C25G 1.293(11) . ?
N3G Mn1B 2.155(8) . ?
N3H C25H 1.274(11) . ?
N3H Mn2B 2.113(7) . ?
N3I C25I 1.284(11) . ?
N3I Mn3B 2.124(8) . ?
C5G N1G 1.366(11) . ?
C5G H5G 0.9400 . ?
C5H N1H 1.339(11) . ?
C5H H5H 0.9400 . ?
C3G C2G 1.375(12) . ?
C3G H3G 0.9400 . ?
C3H C2H 1.422(13) . ?
C3H H3H 0.9400 . ?
C3I C2I 1.354(14) . ?
C3I C4I 1.369(14) . ?
C3I H3I 0.9400 . ?
N4G C30G 1.394(11) . ?
N4G C26G 1.415(10) . ?
N4G Mn2B 2.152(8) . ?
N4I C26I 1.316(11) . ?
N4I C30I 1.335(11) . ?
N4I Mn1B 2.162(8) 2_655 ?
C22G Si2G 1.862(10) . ?
C22H Si2H 1.882(11) . ?
C22I Si2I 1.857(11) . ?
C24G C25G 1.326(12) . ?
C24G H24G 0.9400 . ?
C24H C25H 1.451(13) . ?
C24H H24H 0.9400 . ?
C24I C25I 1.361(12) . ?
C24I H24I 0.9400 . ?
Mn1B N2I 2.146(8) 2_655 ?
Mn1B N1G 2.184(8) . ?
Mn1B N2 2.196(8) . ?
Mn2B N2G 2.082(7) . ?
Mn2B N1H 2.163(8) . ?
Mn3B N2H 2.097(7) . ?
Mn3B N1I 2.183(9) . ?
Si1G C7G 1.813(11) . ?
Si1G C2G 1.899(10) . ?
Si1H C2H 1.847(11) . ?
Si1H C7H 1.876(10) . ?
Si1I C7I 1.844(11) . ?
Si1I C2I 1.877(12) . ?
Si2G C27G 1.928(10) . ?
Si2I C27I 1.931(12) . ?
N2 C3 1.126(10) . ?
C3 C4 1.550(14) . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C4 H4F 0.9700 . ?
C25G H25G 0.9400 . ?
C25H H25H 0.9400 . ?
C25I H25I 0.9400 . ?
C26G C27G 1.249(11) . ?
C26G H26G 0.9400 . ?
C26I C27I 1.418(13) . ?
C26I H26I 0.9400 . ?
C27G C28G 1.434(12) . ?
C27I C28I 1.337(13) . ?
C28G C29G 1.479(12) . ?
C28G H28G 0.9400 . ?
C28I C29I 1.380(13) . ?
C28I H28I 0.9400 . ?
C29G C30G 1.282(12) . ?
C29G H29G 0.9400 . ?
C29I C30I 1.377(12) . ?
C29I H29I 0.9400 . ?
C30G H30G 0.9400 . ?
C30I H30I 0.9400 . ?
C4I C5I 1.493(15) . ?
C4I H4I 0.9400 . ?
C6G N2G 1.410(11) . ?
C6G C7G 1.453(12) . ?
C6G H6G 0.9400 . ?
C6H N2H 1.351(10) . ?
C6H C7H 1.407(12) . ?
C6H H6H 0.9400 . ?
C5I N1I 1.315(12) . ?
C5I H5I 0.9400 . ?
C6I N2I 1.363(11) . ?
C6I C7I 1.471(13) . ?
C6I H6I 0.9400 . ?
C9G C10G 1.381(12) . ?
C9G H9G 0.9400 . ?
C9H C10H 1.471(13) . ?
C9H H9H 0.9400 . ?
C9I C10I 1.339(12) . ?
C9I H9I 0.9400 . ?
C10G N2G 1.302(11) . ?
C10G H10G 0.9400 . ?
C10H N2H 1.408(11) . ?
C10H H10H 0.9400 . ?
C10I N2I 1.292(11) . ?
C10I H10I 0.9400 . ?
N1G C1G 1.305(10) . ?
N1H C1H 1.343(11) . ?
N1I C1I 1.301(11) . ?
C1G C2G 1.437(13) . ?
C1G H1G 0.9400 . ?
C1H C2H 1.419(12) . ?
C1H H1H 0.9400 . ?
C1I C2I 1.420(14) . ?
C1I H1I 0.9400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C1A C2A 0.0 . . . . ?
Mn1A N1A C1A C2A -179.1(6) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
N1A C1A C2A Si1A 176.9(7) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
Si1A C2A C3A C4A -176.6(8) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
Mn1A N1A C5A C4A 179.1(6) . . . . ?
C10A N2A C6A C7A 0.0 . . . . ?
Mn2A N2A C6A C7A 177.0(6) . . . . ?
N2A C6A C7A C8A 0.0 . . . . ?
N2A C6A C7A Si1A -178.1(8) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
Si1A C7A C8A C9A 178.2(8) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A N2A 0.0 . . . . ?
C6A N2A C10A C9A 0.0 . . . . ?
Mn2A N2A C10A C9A -176.8(7) . . . . ?
C25A N3A C21A C22A 0.0 . . . . ?
Mn1A N3A C21A C22A 179.1(6) . . . . ?
N3A C21A C22A C23A 0.0 . . . . ?
N3A C21A C22A Si2A -172.7(7) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
Si2A C22A C23A C24A 173.2(7) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N3A 0.0 . . . . ?
C21A N3A C25A C24A 0.0 . . . . ?
Mn1A N3A C25A C24A -179.1(7) . . . . ?
C30A N4A C26A C27A 0.0 . . . . ?
Mn2A N4A C26A C27A 176.1(6) . . . . ?
N4A C26A C27A C28A 0.0 . . . . ?
N4A C26A C27A Si2A 177.9(6) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
Si2A C27A C28A C29A -177.6(7) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A N4A 0.0 . . . . ?
C26A N4A C30A C29A 0.0 . . . . ?
Mn2A N4A C30A C29A -176.4(5) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
Mn2A N1B C1B C2B 178.1(8) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B Si1B -174.4(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Si1B C2B C3B C4B 174.9(9) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
Mn2A N1B C5B C4B -178.0(9) . . . . ?
C10B N2B C6B C7B 0.0 . . . . ?
Mn3A N2B C6B C7B 168.6(7) . . . . ?
N2B C6B C7B C8B 0.0 . . . . ?
N2B C6B C7B Si1B -175.5(11) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
Si1B C7B C8B C9B 176.9(8) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B N2B 0.0 . . . . ?
C6B N2B C10B C9B 0.0 . . . . ?
Mn3A N2B C10B C9B -167.5(8) . . . . ?
C25B N3B C21B C22B 0.0 . . . . ?
Mn2A N3B C21B C22B 176.4(7) . . . . ?
N3B C21B C22B C23B 0.0 . . . . ?
N3B C21B C22B Si2B -175.0(9) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
Si2B C22B C23B C24B 175.0(9) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N3B 0.0 . . . . ?
C21B N3B C25B C24B 0.0 . . . . ?
Mn2A N3B C25B C24B -176.7(6) . . . . ?
C30B N4B C26B C27B 0.0 . . . . ?
Mn3A N4B C26B C27B -171.9(8) . . . . ?
N4B C26B C27B C28B 0.0 . . . . ?
N4B C26B C27B Si2B -162.6(9) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
Si2B C27B C28B C29B 162.1(9) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B N4B 0.0 . . . . ?
C26B N4B C30B C29B 0.0 . . . . ?
Mn3A N4B C30B C29B 172.6(7) . . . . ?
C5C N1C C1C C2C 0.0 . . . . ?
Mn3A N1C C1C C2C -163.7(7) . . . . ?
N1C C1C C2C C3C 0.0 . . . . ?
N1C C1C C2C Si1C -174.8(9) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
Si1C C2C C3C C4C 175.2(8) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C N1C 0.0 . . . . ?
C1C N1C C5C C4C 0.0 . . . . ?
Mn3A N1C C5C C4C 163.1(7) . . . . ?
C10C N2C C6C C7C 0.0 . . . . ?
Mn1A N2C C6C C7C 174.7(6) 2_655 . . . ?
N2C C6C C7C C8C 0.0 . . . . ?
N2C C6C C7C Si1C 179.8(10) . . . . ?
C6C C7C C8C C9C 0.0 . . . . ?
Si1C C7C C8C C9C -179.8(8) . . . . ?
C7C C8C C9C C10C 0.0 . . . . ?
C8C C9C C10C N2C 0.0 . . . . ?
C6C N2C C10C C9C 0.0 . . . . ?
Mn1A N2C C10C C9C -172.4(8) 2_655 . . . ?
C25C N3C C21C C22C 0.0 . . . . ?
Mn3A N3C C21C C22C 169.2(8) . . . . ?
C25C N3C C21C O8R 112.4(7) . . . . ?
Mn3A N3C C21C O8R -78.4(8) . . . . ?
N3C C21C C22C C23C 0.0 . . . . ?
O8R C21C C22C C23C -111.6(10) . . . . ?
N3C C21C C22C Si2C -170.0(8) . . . . ?
O8R C21C C22C Si2C 78.4(9) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
Si2C C22C C23C C24C 167.2(10) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C N3C 0.0 . . . . ?
C21C N3C C25C C24C 0.0 . . . . ?
Mn3A N3C C25C C24C -169.7(7) . . . . ?
C30H N4H C26H C27H 0.0 . . . . ?
Mn3B N4H C26H C27H -173.8(4) . . . . ?
N4H C26H C27H C28H 0.0 . . . . ?
N4H C26H C27H Si2H -172.8(4) . . . . ?
C26H C27H C28H C29H 0.0 . . . . ?
Si2H C27H C28H C29H 172.3(5) . . . . ?
C27H C28H C29H C30H 0.0 . . . . ?
C28H C29H C30H N4H 0.0 . . . . ?
C26H N4H C30H C29H 0.0 . . . . ?
Mn3B N4H C30H C29H 173.6(4) . . . . ?
C30F N4F C26F C27F 0.0 . . . . ?
Mn1A N4F C26F C27F -178.6(9) 2_655 . . . ?
N4F C26F C27F C28F 0.0 . . . . ?
C26F C27F C28F C29F 0.0 . . . . ?
C27F C28F C29F C30F 0.0 . . . . ?
C27F C28F C29F Si2C 168.9(9) . . . . ?
C28F C29F C30F N4F 0.0 . . . . ?
Si2C C29F C30F N4F -168.3(9) . . . . ?
C26F N4F C30F C29F 0.0 . . . . ?
Mn1A N4F C30F C29F 178.8(8) 2_655 . . . ?
C15A C11A C12A C13A 25.5(18) . . . . ?
Si1A C11A C12A C13A 178.0(13) . . . . ?
C11A C12A C13A C14A -44.1(14) . . . . ?
C12A C13A C14A C15A 46.7(14) . . . . ?
C12A C11A C15A C14A 4.0(19) . . . . ?
Si1A C11A C15A C14A -142.9(14) . . . . ?
C13A C14A C15A C11A -31.6(17) . . . . ?
C15B C11B C12B C13B 30.5(19) . . . . ?
Si1B C11B C12B C13B 173.9(13) . . . . ?
C11B C12B C13B C14B -23(2) . . . . ?
C12B C13B C14B C15B 8(2) . . . . ?
C13B C14B C15B C11B 11.3(19) . . . . ?
C12B C11B C15B C14B -25.3(17) . . . . ?
Si1B C11B C15B C14B -151.9(12) . . . . ?
C15C C11C C12C C13C -2(2) . . . . ?
Si1C C11C C12C C13C -144.6(17) . . . . ?
C11C C12C C13C C14C -13(2) . . . . ?
C12C C13C C14C C15C 24(2) . . . . ?
C13C C14C C15C C11C -25.0(18) . . . . ?
C12C C11C C15C C14C 16(2) . . . . ?
Si1C C11C C15C C14C 165.5(12) . . . . ?
C15G C11G C12G C13G -5.3(16) . . . . ?
Si1G C11G C12G C13G 122.6(11) . . . . ?
C11G C12G C13G C14G 30.6(15) . . . . ?
C12G C13G C14G C15G -45.2(14) . . . . ?
C13G C14G C15G C11G 42.7(14) . . . . ?
C12G C11G C15G C14G -22.4(15) . . . . ?
Si1G C11G C15G C14G -156.5(10) . . . . ?
C15H C11H C12H C13H -31.3(13) . . . . ?
Si1H C11H C12H C13H -166.7(8) . . . . ?
C11H C12H C13H C14H 19.9(14) . . . . ?
C12H C13H C14H C15H -0.8(16) . . . . ?
C13H C14H C15H C11H -18.7(16) . . . . ?
C12H C11H C15H C14H 29.9(13) . . . . ?
Si1H C11H C15H C14H 167.9(10) . . . . ?
C15I C11I C12I C13I 11.1(19) . . . . ?
Si1I C11I C12I C13I 138.8(12) . . . . ?
C11I C12I C13I C14I -6(2) . . . . ?
C12I C13I C14I C15I -1(2) . . . . ?
C13I C14I C15I C11I 8(2) . . . . ?
C12I C11I C15I C14I -11.6(18) . . . . ?
Si1I C11I C15I C14I -133.4(11) . . . . ?
C20A C16A C17A C18A -19(2) . . . . ?
Si1A C16A C17A C18A -121.6(17) . . . . ?
C16A C17A C18A C19A 5(3) . . . . ?
C17A C18A C19A C20A 12(3) . . . . ?
C18A C19A C20A C16A -24(3) . . . . ?
C18A C19A C20A Si1A 16(4) . . . . ?
C17A C16A C20A C19A 26(2) . . . . ?
Si1A C16A C20A C19A 148.4(16) . . . . ?
C17A C16A C20A Si1A -122.4(17) . . . . ?
C20B C16B C17B C18B 25(2) . . . . ?
Si1B C16B C17B C18B -105.6(16) . . . . ?
C16B C17B C18B C19B -33(2) . . . . ?
C17B C18B C19B C20B 30(3) . . . . ?
C17B C16B C20B C19B -6(3) . . . . ?
Si1B C16B C20B C19B 125.3(16) . . . . ?
C18B C19B C20B C16B -15(3) . . . . ?
C20C C16C C17C C18C -8(3) . . . . ?
Si1C C16C C17C C18C -139.6(15) . . . . ?
C16C C17C C18C C19C -14(2) . . . . ?
C17C C18C C19C C20C 32(2) . . . . ?
C18C C19C C20C C16C -37(2) . . . . ?
C17C C16C C20C C19C 27(2) . . . . ?
Si1C C16C C20C C19C 153.4(13) . . . . ?
C20G C16G C17G C18G -10.3(14) . . . . ?
Si1G C16G C17G C18G -136.4(9) . . . . ?
C16G C17G C18G C19G -8.3(16) . . . . ?
C17G C18G C19G C20G 24.3(16) . . . . ?
C18G C19G C20G C16G -30.4(15) . . . . ?
C17G C16G C20G C19G 24.8(13) . . . . ?
Si1G C16G C20G C19G 151.8(9) . . . . ?
C20H C16H C17H C18H -17.3(15) . . . . ?
Si1H C16H C17H C18H -147.0(10) . . . . ?
C16H C17H C18H C19H 4.6(18) . . . . ?
C17H C18H C19H C20H 10(2) . . . . ?
C18H C19H C20H C16H -21.0(18) . . . . ?
C17H C16H C20H C19H 22.6(15) . . . . ?
Si1H C16H C20H C19H 151.7(10) . . . . ?
C20I C16I C17I C18I -16.4(16) . . . . ?
Si1I C16I C17I C18I -148.4(11) . . . . ?
C16I C17I C18I C19I 4.0(19) . . . . ?
C17I C18I C19I C20I 10.3(19) . . . . ?
C18I C19I C20I C16I -20.4(17) . . . . ?
C17I C16I C20I C19I 21.9(14) . . . . ?
Si1I C16I C20I C19I 154.4(9) . . . . ?
C35A C31A C32A C33A -12(2) . . . . ?
Si2A C31A C32A C33A -150.2(13) . . . . ?
C31A C32A C33A C34A 29.1(19) . . . . ?
C32A C33A C34A C35A -36.5(18) . . . . ?
C32A C31A C35A C34A -10(2) . . . . ?
Si2A C31A C35A C34A 128.0(13) . . . . ?
C33A C34A C35A C31A 29(2) . . . . ?
C35B C31B C32B C33B 0(2) . . . . ?
Si2B C31B C32B C33B -157.0(17) . . . . ?
C31B C32B C33B C34B -17(2) . . . . ?
C32B C33B C34B C35B 28(2) . . . . ?
C33B C34B C35B C31B -29(2) . . . . ?
C32B C31B C35B C34B 17(2) . . . . ?
Si2B C31B C35B C34B -178.5(13) . . . . ?
C35C C31C C32C C33C 45.8(17) . . . . ?
Si2C C31C C32C C33C 165.9(15) . . . . ?
C31C C32C C33C C34C -23(2) . . . . ?
C32C C33C C34C C35C -9(3) . . . . ?
C33C C34C C35C C31C 37(2) . . . . ?
C32C C31C C35C C34C -49.3(14) . . . . ?
Si2C C31C C35C C34C -161.5(12) . . . . ?
C35G C31G C32G C33G -8.5(16) . . . . ?
Si2G C31G C32G C33G -145.6(11) . . . . ?
C31G C32G C33G C34G 31.7(15) . . . . ?
C32G C33G C34G C35G -43.9(15) . . . . ?
C32G C31G C35G C34G -18.7(16) . . . . ?
Si2G C31G C35G C34G 117.8(11) . . . . ?
C33G C34G C35G C31G 38.9(15) . . . . ?
C35H C31H C32H C33H 33.6(12) . . . . ?
Si2H C31H C32H C33H 166.5(8) . . . . ?
C31H C32H C33H C34H -20.1(14) . . . . ?
C32H C33H C34H C35H -0.9(15) . . . . ?
C33H C34H C35H C31H 22.0(14) . . . . ?
C32H C31H C35H C34H -33.9(12) . . . . ?
Si2H C31H C35H C34H -164.6(8) . . . . ?
C35I C31I C32I C33I -35.1(14) . . . . ?
Si2I C31I C32I C33I -164.0(10) . . . . ?
C31I C32I C33I C34I 20.7(16) . . . . ?
C32I C33I C34I C35I 1.8(18) . . . . ?
C33I C34I C35I C31I -23.6(17) . . . . ?
C32I C31I C35I C34I 35.2(14) . . . . ?
Si2I C31I C35I C34I 166.5(10) . . . . ?
C40A C36A C37A C38A 12(2) . . . . ?
Si2A C36A C37A C38A 146.5(13) . . . . ?
C36A C37A C38A C39A -28.1(19) . . . . ?
C37A C38A C39A C40A 36(2) . . . . ?
C38A C39A C40A C36A -29(2) . . . . ?
C37A C36A C40A C39A 10(2) . . . . ?
Si2A C36A C40A C39A -131.1(12) . . . . ?
C40B C36B C37B C38B 14(2) . . . . ?
Si2B C36B C37B C38B 179.9(15) . . . . ?
C36B C37B C38B C39B 10(3) . . . . ?
C37B C38B C39B C40B -30(2) . . . . ?
C37B C36B C40B C39B -32.1(18) . . . . ?
Si2B C36B C40B C39B 165.7(16) . . . . ?
C38B C39B C40B C36B 39.2(19) . . . . ?
C40C C36C C37C C38C 17(2) . . . . ?
Si2C C36C C37C C38C 140.0(15) . . . . ?
C36C C37C C38C C39C -2(3) . . . . ?
C37C C38C C39C C40C -14(3) . . . . ?
C38C C39C C40C C36C 25(2) . . . . ?
C37C C36C C40C C39C -26(2) . . . . ?
Si2C C36C C40C C39C -150.2(14) . . . . ?
C40G C36G C37G C38G 28.2(13) . . . . ?
Si2G C36G C37G C38G 152.4(9) . . . . ?
C36G C37G C38G C39G -32.6(15) . . . . ?
C37G C38G C39G C40G 25.5(17) . . . . ?
C38G C39G C40G C36G -7.7(17) . . . . ?
C37G C36G C40G C39G -12.8(14) . . . . ?
Si2G C36G C40G C39G -136.8(10) . . . . ?
C40H C36H C37H C38H 24.6(14) . . . . ?
Si2H C36H C37H C38H 151.7(9) . . . . ?
C36H C37H C38H C39H -25.6(15) . . . . ?
C37H C38H C39H C40H 17.8(18) . . . . ?
C38H C39H C40H C36H -2.6(18) . . . . ?
C37H C36H C40H C39H -13.3(15) . . . . ?
Si2H C36H C40H C39H -140.0(10) . . . . ?
C40I C36I C37I C38I 39.4(13) . . . . ?
Si2I C36I C37I C38I 170.8(9) . . . . ?
C36I C37I C38I C39I -28.3(15) . . . . ?
C37I C38I C39I C40I 6.4(18) . . . . ?
C38I C39I C40I C36I 18.2(17) . . . . ?
C37I C36I C40I C39I -34.4(13) . . . . ?
Si2I C36I C40I C39I -162.1(10) . . . . ?
O7 Cl2 O5 Mn3A 171.8(13) . . . . ?
O8 Cl2 O5 Mn3A -68.6(17) . . . . ?
O6 Cl2 O5 Mn3A 51.3(17) . . . . ?
O8R Cl2R O5R Mn3A -38.3(18) . . . . ?
O6R Cl2R O5R Mn3A -167.9(13) . . . . ?
O7R Cl2R O5R Mn3A 78.0(14) . . . . ?
O6R Cl2R O8R C21C 106.2(14) . . . . ?
O7R Cl2R O8R C21C -130.7(12) . . . . ?
O5R Cl2R O8R C21C -21.6(16) . . . . ?
O10 Cl3 O9 Mn2B -167.1(9) . . . . ?
O11 Cl3 O9 Mn2B -24.2(11) . . . . ?
O12 Cl3 O9 Mn2B 85.9(10) . . . . ?
O15 Cl4 O13 Mn3B -57.1(7) . . . . ?
O16 Cl4 O13 Mn3B 177.7(6) . . . . ?
O14 Cl4 O13 Mn3B 61.7(7) . . . . ?
Mn1A N1 C1 C2 180(2) . . . . ?
C22G C21G N3G C25G -3.6(15) . . . . ?
C22G C21G N3G Mn1B 173.6(7) . . . . ?
C22H C21H N3H C25H 0.8(15) . . . . ?
C22H C21H N3H Mn2B 173.0(8) . . . . ?
C22I C21I N3I C25I -2.0(14) . . . . ?
C22I C21I N3I Mn3B 176.4(7) . . . . ?
C3G C4G C5G N1G 1.5(17) . . . . ?
C3H C4H C5H N1H 0.2(14) . . . . ?
C5G C4G C3G C2G -4.2(17) . . . . ?
C5H C4H C3H C2H -3.5(16) . . . . ?
C24G C23G C22G C21G 1.4(14) . . . . ?
C24G C23G C22G Si2G 178.2(7) . . . . ?
N3G C21G C22G C23G 3.0(15) . . . . ?
N3G C21G C22G Si2G -173.8(7) . . . . ?
N3H C21H C22H C23H 3.2(16) . . . . ?
N3H C21H C22H Si2H -179.0(8) . . . . ?
C24H C23H C22H C21H -6.1(16) . . . . ?
C24H C23H C22H Si2H 176.1(9) . . . . ?
C24I C23I C22I C21I -1.3(17) . . . . ?
C24I C23I C22I Si2I 174.1(9) . . . . ?
N3I C21I C22I C23I 0.6(14) . . . . ?
N3I C21I C22I Si2I -175.3(7) . . . . ?
C22G C23G C24G C25G -5.2(15) . . . . ?
C22H C23H C24H C25H 4.8(16) . . . . ?
C22I C23I C24I C25I 3.0(16) . . . . ?
C15A C11A Si1A C16A -158.5(16) . . . . ?
C12A C11A Si1A C16A 57.7(16) . . . . ?
C15A C11A Si1A C2A 89.6(17) . . . . ?
C12A C11A Si1A C2A -54.2(15) . . . . ?
C15A C11A Si1A C7A -29.3(19) . . . . ?
C12A C11A Si1A C7A -173.1(12) . . . . ?
C15A C11A Si1A C20A -124.6(17) . . . . ?
C12A C11A Si1A C20A 91.5(14) . . . . ?
C20A C16A Si1A C11A 63.1(12) . . . . ?
C17A C16A Si1A C11A 172.7(11) . . . . ?
C20A C16A Si1A C2A -177.3(10) . . . . ?
C17A C16A Si1A C2A -67.8(12) . . . . ?
C20A C16A Si1A C7A -62.6(13) . . . . ?
C17A C16A Si1A C7A 47.0(14) . . . . ?
C17A C16A Si1A C20A 109.6(14) . . . . ?
C1A C2A Si1A C11A -72.9(8) . . . . ?
C3A C2A Si1A C11A 103.9(8) . . . . ?
C1A C2A Si1A C16A 170.4(7) . . . . ?
C3A C2A Si1A C16A -12.9(9) . . . . ?
C1A C2A Si1A C7A 48.2(7) . . . . ?
C3A C2A Si1A C7A -135.0(6) . . . . ?
C1A C2A Si1A C20A 167.8(9) . . . . ?
C3A C2A Si1A C20A -15.4(12) . . . . ?
C20B C16B Si1B C2B -174.1(13) . . . . ?
C17B C16B Si1B C2B -48.1(14) . . . . ?
C20B C16B Si1B C11B 65.5(16) . . . . ?
C17B C16B Si1B C11B -168.6(11) . . . . ?
C20B C16B Si1B C7B -42.3(18) . . . . ?
C17B C16B Si1B C7B 83.6(14) . . . . ?
C15C C11C Si1C C16C 56.7(18) . . . . ?
C12C C11C Si1C C16C -162.3(17) . . . . ?
C15C C11C Si1C C7C 179.7(13) . . . . ?
C12C C11C Si1C C7C -39(2) . . . . ?
C15C C11C Si1C C2C -72.1(16) . . . . ?
C12C C11C Si1C C2C 68.9(19) . . . . ?
C20C C16C Si1C C11C 52.5(16) . . . . ?
C17C C16C Si1C C11C 175.8(14) . . . . ?
C20C C16C Si1C C7C -71.8(14) . . . . ?
C17C C16C Si1C C7C 51.5(16) . . . . ?
C20C C16C Si1C C2C 178.1(12) . . . . ?
C17C C16C Si1C C2C -58.6(15) . . . . ?
C12G C11G Si1G C7G 73.7(10) . . . . ?
C15G C11G Si1G C7G -161.9(9) . . . . ?
C12G C11G Si1G C16G -47.4(10) . . . . ?
C15G C11G Si1G C16G 77.0(10) . . . . ?
C12G C11G Si1G C2G -168.8(9) . . . . ?
C15G C11G Si1G C2G -44.4(10) . . . . ?
C20G C16G Si1G C7G -62.7(9) . . . . ?
C17G C16G Si1G C7G 59.7(8) . . . . ?
C20G C16G Si1G C11G 59.0(9) . . . . ?
C17G C16G Si1G C11G -178.7(7) . . . . ?
C20G C16G Si1G C2G 179.8(8) . . . . ?
C17G C16G Si1G C2G -57.8(8) . . . . ?
C15H C11H Si1H C2H -70.8(10) . . . . ?
C12H C11H Si1H C2H 59.0(10) . . . . ?
C15H C11H Si1H C7H 173.6(9) . . . . ?
C12H C11H Si1H C7H -56.7(10) . . . . ?
C15H C11H Si1H C16H 52.6(10) . . . . ?
C12H C11H Si1H C16H -177.7(8) . . . . ?
C20I C16I Si1I C7I -65.7(10) . . . . ?
C17I C16I Si1I C7I 61.2(10) . . . . ?
C20I C16I Si1I C2I 176.5(9) . . . . ?
C17I C16I Si1I C2I -56.6(10) . . . . ?
C20I C16I Si1I C11I 51.9(10) . . . . ?
C17I C16I Si1I C11I 178.8(9) . . . . ?
C40A C36A Si2A C31A -161.5(11) . . . . ?
C37A C36A Si2A C31A 65.0(16) . . . . ?
C40A C36A Si2A C22A 71.6(13) . . . . ?
C37A C36A Si2A C22A -62.0(16) . . . . ?
C40A C36A Si2A C27A -45.9(13) . . . . ?
C37A C36A Si2A C27A -179.4(13) . . . . ?
C35A C31A Si2A C36A -59.9(14) . . . . ?
C32A C31A Si2A C36A 74.2(14) . . . . ?
C35A C31A Si2A C22A 69.9(14) . . . . ?
C32A C31A Si2A C22A -156.1(11) . . . . ?
C35A C31A Si2A C27A -173.5(12) . . . . ?
C32A C31A Si2A C27A -39.5(14) . . . . ?
C23A C22A Si2A C36A -62.9(8) . . . . ?
C21A C22A Si2A C36A 110.0(8) . . . . ?
C23A C22A Si2A C31A 170.3(7) . . . . ?
C21A C22A Si2A C31A -16.8(9) . . . . ?
C23A C22A Si2A C27A 53.2(6) . . . . ?
C21A C22A Si2A C27A -133.8(6) . . . . ?
C40B C36B Si2B C22B 113.2(17) . . . . ?
C37B C36B Si2B C22B -47.3(16) . . . . ?
C40B C36B Si2B C31B -122.9(17) . . . . ?
C37B C36B Si2B C31B 76.6(16) . . . . ?
C40B C36B Si2B C27B -23(2) . . . . ?
C37B C36B Si2B C27B 176.4(13) . . . . ?
C21B C22B Si2B C36B 104.7(8) . . . . ?
C23B C22B Si2B C36B -70.3(9) . . . . ?
C21B C22B Si2B C31B -19.2(10) . . . . ?
C23B C22B Si2B C31B 165.8(9) . . . . ?
C21B C22B Si2B C27B -118.7(7) . . . . ?
C23B C22B Si2B C27B 66.3(9) . . . . ?
C35B C31B Si2B C36B 52.6(15) . . . . ?
C32B C31B Si2B C36B -152(2) . . . . ?
C35B C31B Si2B C22B 177.6(12) . . . . ?
C32B C31B Si2B C22B -27(2) . . . . ?
C35B C31B Si2B C27B -65.2(14) . . . . ?
C32B C31B Si2B C27B 90(2) . . . . ?
C28B C27B Si2B C36B -4.8(11) . . . . ?
C26B C27B Si2B C36B 157.8(8) . . . . ?
C28B C27B Si2B C22B -139.8(7) . . . . ?
C26B C27B Si2B C22B 22.8(9) . . . . ?
C28B C27B Si2B C31B 107.8(8) . . . . ?
C26B C27B Si2B C31B -89.7(8) . . . . ?
C40C C36C Si2C C29F -53.9(14) . . . . ?
C37C C36C Si2C C29F -173.2(11) . . . . ?
C40C C36C Si2C C31C 176.0(12) . . . . ?
C37C C36C Si2C C31C 56.7(14) . . . . ?
C40C C36C Si2C C22C 46.7(15) . . . . ?
C37C C36C Si2C C22C -72.7(13) . . . . ?
C23G C22G Si2G C31G 171.8(8) . . . . ?
C21G C22G Si2G C31G -11.7(10) . . . . ?
C23G C22G Si2G C27G 57.1(10) . . . . ?
C21G C22G Si2G C27G -126.4(8) . . . . ?
C23G C22G Si2G C36G -62.1(10) . . . . ?
C21G C22G Si2G C36G 114.4(9) . . . . ?
C35G C31G Si2G C22G 72.3(10) . . . . ?
C32G C31G Si2G C22G -156.5(9) . . . . ?
C35G C31G Si2G C27G -173.4(9) . . . . ?
C32G C31G Si2G C27G -42.1(10) . . . . ?
C35G C31G Si2G C36G -52.9(10) . . . . ?
C32G C31G Si2G C36G 78.3(10) . . . . ?
C21H C22H Si2H C31H -24.2(10) . . . . ?
C23H C22H Si2H C31H 153.5(9) . . . . ?
C21H C22H Si2H C36H 99.1(9) . . . . ?
C23H C22H Si2H C36H -83.2(9) . . . . ?
C21H C22H Si2H C27H -144.4(8) . . . . ?
C23H C22H Si2H C27H 33.3(10) . . . . ?
C35H C31H Si2H C22H -60.0(9) . . . . ?
C32H C31H Si2H C22H 174.7(8) . . . . ?
C35H C31H Si2H C36H 179.5(8) . . . . ?
C32H C31H Si2H C36H 54.2(9) . . . . ?
C35H C31H Si2H C27H 58.9(9) . . . . ?
C32H C31H Si2H C27H -66.4(8) . . . . ?
C35I C31I Si2I C22I 163.8(9) . . . . ?
C32I C31I Si2I C22I -73.5(11) . . . . ?
C35I C31I Si2I C36I 43.4(11) . . . . ?
C32I C31I Si2I C36I 166.1(9) . . . . ?
C35I C31I Si2I C27I -79.2(10) . . . . ?
C32I C31I Si2I C27I 43.6(11) . . . . ?
C23I C22I Si2I C31I 177.5(10) . . . . ?
C21I C22I Si2I C31I -7.1(10) . . . . ?
C23I C22I Si2I C36I -58.9(11) . . . . ?
C21I C22I Si2I C36I 116.4(8) . . . . ?
C23I C22I Si2I C27I 58.4(11) . . . . ?
C21I C22I Si2I C27I -126.3(8) . . . . ?
C21G N3G C25G C24G -0.6(15) . . . . ?
Mn1B N3G C25G C24G -177.7(7) . . . . ?
C23G C24G C25G N3G 4.9(15) . . . . ?
C21H N3H C25H C24H -2.3(16) . . . . ?
Mn2B N3H C25H C24H -175.0(9) . . . . ?
C23H C24H C25H N3H -0.3(17) . . . . ?
C21I N3I C25I C24I 4.7(17) . . . . ?
Mn3B N3I C25I C24I -173.5(9) . . . . ?
C23I C24I C25I N3I -5.0(17) . . . . ?
C30G N4G C26G C27G -1.5(14) . . . . ?
Mn2B N4G C26G C27G -175.8(8) . . . . ?
C30I N4I C26I C27I 3.0(13) . . . . ?
Mn1B N4I C26I C27I 179.1(7) 2_655 . . . ?
N4G C26G C27G C28G 1.1(16) . . . . ?
N4G C26G C27G Si2G 176.6(7) . . . . ?
N4I C26I C27I C28I -2.9(15) . . . . ?
N4I C26I C27I Si2I -178.2(7) . . . . ?
C26G C27G C28G C29G -1.6(15) . . . . ?
Si2G C27G C28G C29G -177.1(7) . . . . ?
C26I C27I C28I C29I 6.6(16) . . . . ?
Si2I C27I C28I C29I -178.2(8) . . . . ?
C27G C28G C29G C30G 2.7(14) . . . . ?
C27I C28I C29I C30I -10.0(15) . . . . ?
C28G C29G C30G N4G -3.4(16) . . . . ?
C26G N4G C30G C29G 2.8(15) . . . . ?
Mn2B N4G C30G C29G 177.2(9) . . . . ?
C26I N4I C30I C29I -7.3(14) . . . . ?
Mn1B N4I C30I C29I 176.7(7) 2_655 . . . ?
C28I C29I C30I N4I 10.5(14) . . . . ?
C2I C3I C4I C5I 4.7(17) . . . . ?
C3I C4I C5I N1I -3.0(16) . . . . ?
N2G C6G C7G C8G 7.1(14) . . . . ?
N2G C6G C7G Si1G -174.6(7) . . . . ?
C9G C8G C7G C6G -11.7(14) . . . . ?
C9G C8G C7G Si1G 169.9(8) . . . . ?
C11G Si1G C7G C6G -8.2(10) . . . . ?
C16G Si1G C7G C6G 113.8(8) . . . . ?
C2G Si1G C7G C6G -126.8(8) . . . . ?
C11G Si1G C7G C8G 170.1(9) . . . . ?
C16G Si1G C7G C8G -67.9(10) . . . . ?
C2G Si1G C7G C8G 51.4(10) . . . . ?
C9H C8H C7H C6H 0.9(15) . . . . ?
C9H C8H C7H Si1H 176.1(8) . . . . ?
N2H C6H C7H C8H -2.1(15) . . . . ?
N2H C6H C7H Si1H -177.6(7) . . . . ?
C11H Si1H C7H C8H 157.0(8) . . . . ?
C2H Si1H C7H C8H 39.0(10) . . . . ?
C16H Si1H C7H C8H -78.8(9) . . . . ?
C11H Si1H C7H C6H -27.9(9) . . . . ?
C2H Si1H C7H C6H -146.0(8) . . . . ?
C16H Si1H C7H C6H 96.3(8) . . . . ?
C9I C8I C7I C6I -2.4(15) . . . . ?
C9I C8I C7I Si1I 177.2(8) . . . . ?
N2I C6I C7I C8I -0.9(14) . . . . ?
N2I C6I C7I Si1I 179.5(7) . . . . ?
C16I Si1I C7I C8I -65.6(10) . . . . ?
C2I Si1I C7I C8I 53.6(10) . . . . ?
C11I Si1I C7I C8I 179.9(9) . . . . ?
C16I Si1I C7I C6I 113.9(9) . . . . ?
C2I Si1I C7I C6I -126.9(9) . . . . ?
C11I Si1I C7I C6I -0.5(10) . . . . ?
C7G C8G C9G C10G 12.6(15) . . . . ?
C7H C8H C9H C10H -1.3(15) . . . . ?
C7I C8I C9I C10I 3.8(16) . . . . ?
C8G C9G C10G N2G -8.3(17) . . . . ?
C8H C9H C10H N2H 2.7(14) . . . . ?
C8I C9I C10I N2I -2.1(16) . . . . ?
C4G C5G N1G C1G 4.3(15) . . . . ?
C4G C5G N1G Mn1B -179.3(8) . . . . ?
C4H C5H N1H C1H 1.4(14) . . . . ?
C4H C5H N1H Mn2B 173.0(7) . . . . ?
C4I C5I N1I C1I -0.3(15) . . . . ?
C4I C5I N1I Mn3B -178.4(7) . . . . ?
C5G N1G C1G C2G -7.6(16) . . . . ?
Mn1B N1G C1G C2G 176.2(8) . . . . ?
C5H N1H C1H C2H 0.1(14) . . . . ?
Mn2B N1H C1H C2H -171.1(7) . . . . ?
C5I N1I C1I C2I 2.0(16) . . . . ?
Mn3B N1I C1I C2I 179.9(7) . . . . ?
C9G C10G N2G C6G 2.6(15) . . . . ?
C9G C10G N2G Mn2B -174.6(8) . . . . ?
C7G C6G N2G C10G -2.2(13) . . . . ?
C7G C6G N2G Mn2B 175.1(7) . . . . ?
C7H C6H N2H C10H 3.6(14) . . . . ?
C7H C6H N2H Mn3B 173.8(7) . . . . ?
C9H C10H N2H C6H -3.7(13) . . . . ?
C9H C10H N2H Mn3B -174.8(7) . . . . ?
C9I C10I N2I C6I -1.2(15) . . . . ?
C9I C10I N2I Mn1B -174.7(8) . . . 2_655 ?
C7I C6I N2I C10I 2.6(14) . . . . ?
C7I C6I N2I Mn1B 176.4(7) . . . 2_655 ?
C4G C3G C2G C1G 1.2(16) . . . . ?
C4G C3G C2G Si1G -173.8(8) . . . . ?
N1G C1G C2G C3G 4.7(16) . . . . ?
N1G C1G C2G Si1G 180.0(8) . . . . ?
C7G Si1G C2G C3G -136.6(10) . . . . ?
C11G Si1G C2G C3G 104.0(10) . . . . ?
C16G Si1G C2G C3G -17.9(11) . . . . ?
C7G Si1G C2G C1G 48.4(10) . . . . ?
C11G Si1G C2G C1G -71.0(9) . . . . ?
C16G Si1G C2G C1G 167.2(8) . . . . ?
N1H C1H C2H C3H -3.0(13) . . . . ?
N1H C1H C2H Si1H -168.7(7) . . . . ?
C4H C3H C2H C1H 4.8(15) . . . . ?
C4H C3H C2H Si1H 170.1(8) . . . . ?
C11H Si1H C2H C1H -76.6(9) . . . . ?
C7H Si1H C2H C1H 42.5(9) . . . . ?
C16H Si1H C2H C1H 158.4(8) . . . . ?
C11H Si1H C2H C3H 119.5(9) . . . . ?
C7H Si1H C2H C3H -121.4(9) . . . . ?
C16H Si1H C2H C3H -5.5(10) . . . . ?
C4I C3I C2I C1I -3.1(17) . . . . ?
C4I C3I C2I Si1I 177.3(9) . . . . ?
N1I C1I C2I C3I -0.3(17) . . . . ?
N1I C1I C2I Si1I 179.3(8) . . . . ?
C16I Si1I C2I C3I -26.9(11) . . . . ?
C7I Si1I C2I C3I -143.7(10) . . . . ?
C11I Si1I C2I C3I 92.4(10) . . . . ?
C16I Si1I C2I C1I 153.5(8) . . . . ?
C7I Si1I C2I C1I 36.7(10) . . . . ?
C11I Si1I C2I C1I -87.2(9) . . . . ?
