#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:53:49 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716036.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_7716036
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_sum            'C281 H373 Cl12 N27 O54 Si12 Zn6'
_chemical_formula_weight         6147.74
_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-2018/3
_audit_update_record
;
2024-04-24 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.489(5)
_cell_length_b                   34.525(7)
_cell_length_c                   43.539(9)
_cell_measurement_reflns_used    584495
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     38133(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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            348627
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         33.711
_diffrn_reflns_theta_min         1.058
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             12928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.940
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2947
_refine_ls_number_reflns         92889
_refine_ls_number_restraints     8640
_refine_ls_restrained_S_all      1.927
_refine_ls_R_factor_all          0.2589
_refine_ls_R_factor_gt           0.1910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5241
_refine_ls_wR_factor_ref         0.5596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38791
_reflns_number_total             92889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00902a2.cif
_cod_data_source_block           ZnClO42_mDCPPS
_cod_depositor_comments
'Adding full bibliography for 7716032--7716036.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7716036
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.895
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
C11A C 0.5065(4) 1.1081(3) 0.7518(3) 0.181(3) Uani 1 1 d D U . . .
H11A H 0.501101 1.095220 0.771562 0.218 Uiso 1 1 calc R U . . .
C12A C 0.4796(6) 1.1448(3) 0.7609(4) 0.222(4) Uani 1 1 d D U . . .
H12A H 0.493289 1.153252 0.781633 0.266 Uiso 1 1 calc R U . . .
H12B H 0.484109 1.165725 0.746203 0.266 Uiso 1 1 calc R U . . .
C13A C 0.4238(5) 1.1331(4) 0.7601(5) 0.238(5) Uani 1 1 d D U . . .
H13A H 0.410807 1.138173 0.780151 0.285 Uiso 1 1 calc R U . . .
H13B H 0.402516 1.148259 0.744442 0.285 Uiso 1 1 calc R U . . .
C14A C 0.4183(5) 1.0916(4) 0.7527(4) 0.238(5) Uani 1 1 d D U . . .
H14A H 0.421245 1.075605 0.771441 0.285 Uiso 1 1 calc R U . . .
H14B H 0.384713 1.085979 0.740565 0.285 Uiso 1 1 calc R U . . .
C15A C 0.4631(5) 1.0857(4) 0.7347(3) 0.224(4) Uani 1 1 d D U . . .
H15A H 0.455376 1.095708 0.713628 0.269 Uiso 1 1 calc R U . . .
H15B H 0.472197 1.058220 0.733641 0.269 Uiso 1 1 calc R U . . .
C16A C 0.6644(8) 1.1539(6) 0.7565(3) 0.267(5) Uani 1 1 d D U . . .
H16A H 0.676332 1.127715 0.762450 0.320 Uiso 1 1 calc R U . . .
H16B H 0.674296 1.171663 0.773622 0.320 Uiso 1 1 calc R U . . .
C17A C 0.6876(4) 1.1669(7) 0.7272(3) 0.279(6) Uani 1 1 d D U . . .
H17A H 0.716517 1.185372 0.732017 0.335 Uiso 1 1 calc R U . . .
H17B H 0.700716 1.144806 0.716142 0.335 Uiso 1 1 calc R U . . .
C18A C 0.6427(6) 1.1856(5) 0.7090(4) 0.279(6) Uani 1 1 d D U . . .
H18A H 0.637409 1.212043 0.716292 0.334 Uiso 1 1 calc R U . . .
H18B H 0.648279 1.186418 0.687096 0.334 Uiso 1 1 calc R U . . .
C19A C 0.5976(5) 1.1611(6) 0.7141(4) 0.260(5) Uani 1 1 d D U . . .
H19A H 0.598453 1.136682 0.702713 0.312 Uiso 1 1 calc R U . . .
H19B H 0.564202 1.174396 0.708187 0.312 Uiso 1 1 calc R U . . .
C20A C 0.6056(8) 1.1547(6) 0.7476(4) 0.242(4) Uani 1 1 d D U . . .
H20A H 0.589142 1.175848 0.758624 0.290 Uiso 1 1 calc R U . . .
C31A C 0.5988(6) 0.8282(4) 0.7707(5) 0.230(4) Uani 1 1 d D U . . .
H31A H 0.578932 0.807021 0.759527 0.276 Uiso 1 1 calc R U . . .
C32A C 0.6048(7) 0.8159(6) 0.8042(4) 0.250(5) Uani 1 1 d D U . . .
H32A H 0.607426 0.838335 0.818013 0.300 Uiso 1 1 calc R U . . .
H32B H 0.575198 0.799605 0.809097 0.300 Uiso 1 1 calc R U . . .
C33A C 0.6545(8) 0.7937(5) 0.8065(4) 0.260(5) Uani 1 1 d D U . . .
H33A H 0.671393 0.794708 0.827697 0.312 Uiso 1 1 calc R U . . .
H33B H 0.647264 0.766484 0.801174 0.312 Uiso 1 1 calc R U . . .
C34A C 0.6896(6) 0.8103(6) 0.7854(5) 0.263(5) Uani 1 1 d D U . . .
H34A H 0.711883 0.830566 0.795531 0.316 Uiso 1 1 calc R U . . .
H34B H 0.712271 0.790279 0.777594 0.316 Uiso 1 1 calc R U . . .
C35A C 0.6539(8) 0.8262(6) 0.7606(4) 0.251(5) Uani 1 1 d D U . . .
H35A H 0.653867 0.809814 0.742188 0.301 Uiso 1 1 calc R U . . .
H35B H 0.665551 0.852194 0.755292 0.301 Uiso 1 1 calc R U . . .
C36A C 0.4997(4) 0.8751(4) 0.7561(4) 0.219(4) Uani 1 1 d D U . . .
H36A H 0.491355 0.858074 0.738029 0.263 Uiso 1 1 calc R U . . .
C37A C 0.4614(6) 0.9065(5) 0.7445(5) 0.239(5) Uani 1 1 d D U . . .
H37A H 0.472493 0.931863 0.752912 0.286 Uiso 1 1 calc R U . . .
H37B H 0.457718 0.907757 0.721953 0.286 Uiso 1 1 calc R U . . .
C38A C 0.4124(4) 0.8937(5) 0.7564(3) 0.244(5) Uani 1 1 d D U . . .
H38A H 0.382308 0.899516 0.741267 0.293 Uiso 1 1 calc R U . . .
H38B H 0.407326 0.907395 0.775563 0.293 Uiso 1 1 calc R U . . .
C39A C 0.4155(6) 0.8517(5) 0.7620(5) 0.246(5) Uani 1 1 d D U . . .
H39A H 0.412058 0.836726 0.742855 0.295 Uiso 1 1 calc R U . . .
H39B H 0.389412 0.842922 0.775612 0.295 Uiso 1 1 calc R U . . .
C40A C 0.4696(6) 0.8508(5) 0.7774(5) 0.242(5) Uani 1 1 d D U . . .
H40A H 0.483226 0.824314 0.779034 0.291 Uiso 1 1 calc R U . . .
H40B H 0.471142 0.862261 0.798112 0.291 Uiso 1 1 calc R U . . .
C11B C 0.3518(6) 1.0858(5) 0.8413(4) 0.220(4) Uani 1 1 d D U . . .
H11B H 0.379437 1.078340 0.827947 0.264 Uiso 1 1 calc R U . . .
C12B C 0.3160(8) 1.1166(4) 0.8256(5) 0.237(5) Uani 1 1 d D U . . .
H12C H 0.294855 1.129255 0.840343 0.284 Uiso 1 1 calc R U . . .
H12D H 0.336344 1.136216 0.815654 0.284 Uiso 1 1 calc R U . . .
C13B C 0.2827(9) 1.0938(5) 0.8027(5) 0.258(5) Uani 1 1 d D U . . .
H13C H 0.245848 1.101982 0.802564 0.309 Uiso 1 1 calc R U . . .
H13D H 0.293799 1.098254 0.782049 0.309 Uiso 1 1 calc R U . . .
C14B C 0.2872(9) 1.0526(5) 0.8103(5) 0.267(5) Uani 1 1 d D U . . .
H14C H 0.309729 1.039154 0.796702 0.320 Uiso 1 1 calc R U . . .
H14D H 0.252573 1.040102 0.808835 0.320 Uiso 1 1 calc R U . . .
C15B C 0.3116(8) 1.0534(4) 0.8423(4) 0.258(5) Uani 1 1 d D U . . .
H15C H 0.328627 1.028696 0.848127 0.309 Uiso 1 1 calc R U . . .
H15D H 0.285552 1.059423 0.856780 0.309 Uiso 1 1 calc R U . . .
C16B C 0.4177(5) 1.1445(4) 0.8836(4) 0.195(3) Uani 1 1 d D U . . .
H16C H 0.391447 1.164315 0.876169 0.234 Uiso 1 1 calc R U . . .
C17B C 0.4592(7) 1.1473(5) 0.8610(3) 0.212(4) Uani 1 1 d D U . . .
H17C H 0.480606 1.123767 0.861304 0.255 Uiso 1 1 calc R U . . .
H17D H 0.442927 1.151774 0.839949 0.255 Uiso 1 1 calc R U . . .
C18B C 0.4911(7) 1.1809(5) 0.8723(4) 0.225(5) Uani 1 1 d D U . . .
H18C H 0.527806 1.177199 0.868094 0.270 Uiso 1 1 calc R U . . .
H18D H 0.477761 1.204483 0.861699 0.270 Uiso 1 1 calc R U . . .
C19B C 0.4883(7) 1.1851(5) 0.9055(4) 0.221(5) Uani 1 1 d D U . . .
H19C H 0.520985 1.175917 0.916955 0.266 Uiso 1 1 calc R U . . .
H19D H 0.482916 1.212248 0.910881 0.266 Uiso 1 1 calc R U . . .
C20B C 0.4439(7) 1.1617(5) 0.9130(3) 0.204(4) Uani 1 1 d D U . . .
H20B H 0.418752 1.177763 0.922917 0.245 Uiso 1 1 calc R U . . .
H20C H 0.456202 1.140979 0.927359 0.245 Uiso 1 1 calc R U . . .
C31B C 0.3234(7) 0.8979(4) 0.8500(3) 0.233(4) Uani 1 1 d D U . . .
H31C H 0.289650 0.891874 0.858517 0.279 Uiso 1 1 calc R U . . .
C32B C 0.3086(6) 0.9346(3) 0.8319(4) 0.265(5) Uani 1 1 d D U . . .
H32C H 0.289161 0.952613 0.843932 0.318 Uiso 1 1 calc R U . . .
H32D H 0.339902 0.947604 0.825457 0.318 Uiso 1 1 calc R U . . .
C33B C 0.2749(5) 0.9195(4) 0.8050(4) 0.281(6) Uani 1 1 d D U . . .
H33C H 0.237993 0.919557 0.809518 0.337 Uiso 1 1 calc R U . . .
H33D H 0.278030 0.936253 0.787103 0.337 Uiso 1 1 calc R U . . .
C34B C 0.2908(5) 0.8806(5) 0.7981(3) 0.272(5) Uani 1 1 d D U . . .
H34C H 0.310601 0.880390 0.779892 0.326 Uiso 1 1 calc R U . . .
H34D H 0.259848 0.863788 0.794045 0.326 Uiso 1 1 calc R U . . .
C35B C 0.3238(8) 0.8673(4) 0.8252(4) 0.253(5) Uani 1 1 d D U . . .
H35C H 0.359885 0.863048 0.820025 0.304 Uiso 1 1 calc R U . . .
H35D H 0.310191 0.842807 0.832570 0.304 Uiso 1 1 calc R U . . .
C36B C 0.3621(6) 0.8387(5) 0.9005(4) 0.233(4) Uani 1 1 d D U . . .
H36B H 0.369249 0.819760 0.884330 0.280 Uiso 1 1 calc R U . . .
C37B C 0.3056(5) 0.8330(5) 0.9081(5) 0.245(5) Uani 1 1 d D U . . .
H37C H 0.292517 0.855748 0.918446 0.294 Uiso 1 1 calc R U . . .
H37D H 0.281888 0.827173 0.889589 0.294 Uiso 1 1 calc R U . . .
C38B C 0.3119(6) 0.7993(5) 0.9291(5) 0.262(5) Uani 1 1 d D U . . .
H38C H 0.283311 0.798819 0.942563 0.314 Uiso 1 1 calc R U . . .
H38D H 0.310485 0.775255 0.917063 0.314 Uiso 1 1 calc R U . . .
C39B C 0.3627(7) 0.8022(6) 0.9477(4) 0.270(5) Uani 1 1 d D U . . .
H39C H 0.358383 0.813491 0.967948 0.324 Uiso 1 1 calc R U . . .
H39D H 0.379196 0.776697 0.950635 0.324 Uiso 1 1 calc R U . . .
C40B C 0.3943(5) 0.8273(6) 0.9302(5) 0.255(5) Uani 1 1 d D U . . .
H40C H 0.426379 0.813794 0.925511 0.305 Uiso 1 1 calc R U . . .
H40D H 0.404640 0.850547 0.942224 0.305 Uiso 1 1 calc R U . . .
C11C C 0.1277(5) 1.1171(3) 0.8733(3) 0.161(3) Uani 1 1 d D U . . .
H11C H 0.131015 1.091279 0.863815 0.193 Uiso 1 1 calc R U . . .
C12C C 0.1834(5) 1.1327(4) 0.8811(3) 0.183(4) Uani 1 1 d D U . . .
H12E H 0.187514 1.143623 0.902016 0.219 Uiso 1 1 calc R U . . .
H12F H 0.209660 1.112212 0.879700 0.219 Uiso 1 1 calc R U . . .
C13C C 0.1888(6) 1.1631(4) 0.8577(4) 0.206(4) Uani 1 1 d D U . . .
H13E H 0.185160 1.188740 0.866908 0.247 Uiso 1 1 calc R U . . .
H13F H 0.223642 1.161470 0.850104 0.247 Uiso 1 1 calc R U . . .
C14C C 0.1476(6) 1.1576(5) 0.8320(3) 0.201(4) Uani 1 1 d D U . . .
H14E H 0.138982 1.182003 0.821139 0.241 Uiso 1 1 calc R U . . .
H14F H 0.158058 1.138308 0.817259 0.241 Uiso 1 1 calc R U . . .
C15C C 0.1039(4) 1.1439(4) 0.8482(3) 0.188(4) Uani 1 1 d D U . . .
H15E H 0.078160 1.130011 0.834088 0.226 Uiso 1 1 calc R U . . .
H15F H 0.086070 1.165720 0.857235 0.226 Uiso 1 1 calc R U . . .
C16C C 0.0772(6) 1.1578(4) 0.9268(3) 0.167(3) Uani 1 1 d D U . . .
H16D H 0.068232 1.178860 0.911797 0.200 Uiso 1 1 calc R U . . .
C17C C 0.1262(5) 1.1708(5) 0.9467(4) 0.200(4) Uani 1 1 d D U . . .
H17E H 0.148958 1.148797 0.953183 0.239 Uiso 1 1 calc R U . . .
H17F H 0.146454 1.189688 0.935903 0.239 Uiso 1 1 calc R U . . .
C18C C 0.1034(6) 1.1887(5) 0.9734(3) 0.212(4) Uani 1 1 d D U . . .
H18E H 0.129527 1.189286 0.991489 0.255 Uiso 1 1 calc R U . . .
H18F H 0.091939 1.215261 0.968505 0.255 Uiso 1 1 calc R U . . .
C19C C 0.0584(7) 1.1644(5) 0.9794(3) 0.214(4) Uani 1 1 d D U . . .
H19E H 0.069885 1.140249 0.989771 0.257 Uiso 1 1 calc R U . . .
H19F H 0.034353 1.178128 0.991865 0.257 Uiso 1 1 calc R U . . .
C20C C 0.0340(5) 1.1572(5) 0.9482(3) 0.189(4) Uani 1 1 d D U . . .
H20D H 0.007755 1.177250 0.942177 0.227 Uiso 1 1 calc R U . . .
H20E H 0.016253 1.131963 0.947197 0.227 Uiso 1 1 calc R U . . .
C31C C 0.1189(7) 0.8801(4) 0.8735(3) 0.206(4) Uani 1 1 d D U . . .
H31D H 0.088032 0.868887 0.861088 0.247 Uiso 1 1 calc R U . . .
C32C C 0.1310(6) 0.9129(4) 0.8523(4) 0.242(5) Uani 1 1 d D U . . .
H32E H 0.100803 0.930275 0.847802 0.291 Uiso 1 1 calc R U . . .
H32F H 0.161882 0.927925 0.860515 0.291 Uiso 1 1 calc R U . . .
C33C C 0.1417(5) 0.8897(5) 0.8251(3) 0.253(5) Uani 1 1 d D U . . .
H33E H 0.108505 0.881433 0.813767 0.304 Uiso 1 1 calc R U . . .
H33F H 0.161322 0.905184 0.811195 0.304 Uiso 1 1 calc R U . . .
C34C C 0.1728(6) 0.8558(4) 0.8358(4) 0.245(5) Uani 1 1 d D U . . .
H34E H 0.162883 0.833053 0.823085 0.294 Uiso 1 1 calc R U . . .
H34F H 0.210565 0.860655 0.835372 0.294 Uiso 1 1 calc R U . . .
C35C C 0.1598(9) 0.8502(5) 0.8673(4) 0.228(5) Uani 1 1 d D U . . .
H35E H 0.191358 0.853295 0.881802 0.273 Uiso 1 1 calc R U . . .
H35F H 0.145743 0.824030 0.869734 0.273 Uiso 1 1 calc R U . . .
C36C C 0.0601(5) 0.8351(4) 0.9179(3) 0.181(3) Uani 1 1 d D U . . .
H36C H 0.086103 0.813848 0.917770 0.217 Uiso 1 1 calc R U . . .
C37C C 0.0385(6) 0.8359(4) 0.9491(3) 0.193(4) Uani 1 1 d D U . . .
H37E H 0.062300 0.822561 0.964629 0.231 Uiso 1 1 calc R U . . .
H37F H 0.033624 0.862657 0.955868 0.231 Uiso 1 1 calc R U . . .
C38C C -0.0125(6) 0.8157(5) 0.9442(3) 0.209(4) Uani 1 1 d D U . . .
H38E H -0.011969 0.793140 0.957901 0.251 Uiso 1 1 calc R U . . .
H38F H -0.040587 0.833084 0.949618 0.251 Uiso 1 1 calc R U . . .
C39C C -0.0237(6) 0.8032(5) 0.9126(3) 0.210(4) Uani 1 1 d D U . . .
H39E H -0.060284 0.808965 0.904923 0.252 Uiso 1 1 calc R U . . .
H39F H -0.017672 0.775268 0.910696 0.252 Uiso 1 1 calc R U . . .
C40C C 0.0128(6) 0.8251(4) 0.8957(3) 0.194(4) Uani 1 1 d D U . . .
H40E H -0.004171 0.848766 0.887233 0.233 Uiso 1 1 calc R U . . .
H40F H 0.023693 0.809589 0.878556 0.233 Uiso 1 1 calc R U . . .
C11G C 0.4716(4) 0.6171(3) 0.6720(2) 0.135(3) Uani 1 1 d D U . . .
H11G H 0.452949 0.628134 0.652988 0.162 Uiso 1 1 calc R U . . .
C12G C 0.4362(6) 0.5867(3) 0.6835(3) 0.166(4) Uani 1 1 d D U . . .
H12G H 0.409522 0.578537 0.667037 0.199 Uiso 1 1 calc R U . . .
H12H H 0.456601 0.563989 0.691031 0.199 Uiso 1 1 calc R U . . .
C13G C 0.4111(6) 0.6053(4) 0.7089(4) 0.198(4) Uani 1 1 d D U . . .
H13G H 0.373102 0.600042 0.706642 0.237 Uiso 1 1 calc R U . . .
H13H H 0.425990 0.594800 0.728754 0.237 Uiso 1 1 calc R U . . .
C14G C 0.4204(5) 0.6474(4) 0.7079(4) 0.188(4) Uani 1 1 d D U . . .
H14G H 0.393992 0.660452 0.693640 0.225 Uiso 1 1 calc R U . . .
H14H H 0.420799 0.659148 0.728411 0.225 Uiso 1 1 calc R U . . .
C15G C 0.4724(5) 0.6483(3) 0.6967(3) 0.178(4) Uani 1 1 d D U . . .
H15G H 0.499795 0.642866 0.713469 0.214 Uiso 1 1 calc R U . . .
H15H H 0.479182 0.673746 0.687912 0.214 Uiso 1 1 calc R U . . .
C16G C 0.5662(4) 0.6513(3) 0.64545(17) 0.112(2) Uani 1 1 d D U . . .
H16G H 0.560484 0.673303 0.659302 0.134 Uiso 1 1 calc R U . . .
C17G C 0.6243(4) 0.6512(4) 0.6411(2) 0.146(3) Uani 1 1 d D U . . .
H17G H 0.644442 0.665429 0.657756 0.176 Uiso 1 1 calc R U . . .
H17H H 0.637810 0.624620 0.640683 0.176 Uiso 1 1 calc R U . . .
C18G C 0.6278(4) 0.6705(4) 0.6111(3) 0.167(3) Uani 1 1 d D U . . .
H18G H 0.653261 0.691855 0.613607 0.201 Uiso 1 1 calc R U . . .
H18H H 0.640278 0.652022 0.596313 0.201 Uiso 1 1 calc R U . . .
C19G C 0.5763(4) 0.6855(4) 0.5992(3) 0.155(3) Uani 1 1 d D U . . .
H19G H 0.572800 0.712912 0.604509 0.186 Uiso 1 1 calc R U . . .
H19H H 0.570744 0.682740 0.576672 0.186 Uiso 1 1 calc R U . . .
C20G C 0.5394(4) 0.6620(3) 0.6141(2) 0.132(3) Uani 1 1 d D U . . .
H20F H 0.530383 0.638681 0.601881 0.159 Uiso 1 1 calc R U . . .
H20G H 0.506984 0.676595 0.616253 0.159 Uiso 1 1 calc R U . . .
C31G C 0.4776(4) 0.3739(3) 0.6829(2) 0.113(2) Uani 1 1 d D U . . .
H31G H 0.462624 0.400118 0.684958 0.135 Uiso 1 1 calc R U . . .
C32G C 0.4345(5) 0.3480(4) 0.6672(2) 0.149(3) Uani 1 1 d D U . . .
H32G H 0.408126 0.363083 0.654371 0.179 Uiso 1 1 calc R U . . .
H32H H 0.449129 0.327975 0.654557 0.179 Uiso 1 1 calc R U . . .
C33G C 0.4123(4) 0.3312(4) 0.6946(3) 0.167(4) Uani 1 1 d D U . . .
H33G H 0.388084 0.349606 0.702956 0.200 Uiso 1 1 calc R U . . .
H33H H 0.392969 0.307325 0.688924 0.200 Uiso 1 1 calc R U . . .
C34G C 0.4571(5) 0.3232(4) 0.7173(3) 0.170(4) Uani 1 1 d D U . . .
H34G H 0.445983 0.320721 0.738159 0.204 Uiso 1 1 calc R U . . .
H34H H 0.475643 0.299503 0.712172 0.204 Uiso 1 1 calc R U . . .
C35G C 0.4897(5) 0.3573(3) 0.7146(2) 0.145(3) Uani 1 1 d D U . . .
H35G H 0.527078 0.350318 0.717908 0.174 Uiso 1 1 calc R U . . .
H35H H 0.482269 0.376555 0.730120 0.174 Uiso 1 1 calc R U . . .
C36G C 0.5764(3) 0.3321(3) 0.65745(19) 0.109(2) Uani 1 1 d D U . . .
H36G H 0.552233 0.310457 0.651098 0.131 Uiso 1 1 calc R U . . .
C37G C 0.6052(4) 0.3217(3) 0.68882(18) 0.137(3) Uani 1 1 d D U . . .
H37G H 0.614083 0.344866 0.701206 0.165 Uiso 1 1 calc R U . . .
H37H H 0.584022 0.304212 0.700400 0.165 Uiso 1 1 calc R U . . .
C38G C 0.6527(4) 0.3023(4) 0.6800(3) 0.155(3) Uani 1 1 d D U . . .
H38G H 0.681329 0.304691 0.696608 0.186 Uiso 1 1 calc R U . . .
H38H H 0.645603 0.274687 0.676308 0.186 Uiso 1 1 calc R U . . .
C39G C 0.6678(4) 0.3206(4) 0.6519(3) 0.162(3) Uani 1 1 d D U . . .
H39G H 0.691149 0.342735 0.656889 0.195 Uiso 1 1 calc R U . . .
H39H H 0.685860 0.302077 0.639488 0.195 Uiso 1 1 calc R U . . .
C40G C 0.6184(4) 0.3331(3) 0.6356(2) 0.130(3) Uani 1 1 d D U . . .
H40G H 0.608800 0.315883 0.618030 0.156 Uiso 1 1 calc R U . . .
H40H H 0.622046 0.359441 0.627691 0.156 Uiso 1 1 calc R U . . .
C11H C 0.4290(3) 0.5913(3) 0.8023(2) 0.115(2) Uani 1 1 d D U . . .
H11H H 0.445103 0.589956 0.782518 0.138 Uiso 1 1 calc R U . . .
C12H C 0.3869(4) 0.6224(3) 0.7981(3) 0.149(3) Uani 1 1 d D U . . .
H12I H 0.376847 0.631370 0.818044 0.179 Uiso 1 1 calc R U . . .
H12J H 0.399088 0.644589 0.786666 0.179 Uiso 1 1 calc R U . . .
C13H C 0.3423(4) 0.6026(3) 0.7802(3) 0.162(4) Uani 1 1 d D U . . .
H13I H 0.309098 0.610332 0.788083 0.195 Uiso 1 1 calc R U . . .
H13J H 0.340827 0.610465 0.758482 0.195 Uiso 1 1 calc R U . . .
C14H C 0.3484(4) 0.5607(3) 0.7825(3) 0.148(3) Uani 1 1 d D U . . .
H14I H 0.317792 0.548886 0.790799 0.178 Uiso 1 1 calc R U . . .
H14J H 0.352606 0.549333 0.762293 0.178 Uiso 1 1 calc R U . . .
C15H C 0.3959(4) 0.5551(3) 0.8036(3) 0.132(3) Uani 1 1 d D U . . .
H15I H 0.415476 0.532502 0.797322 0.159 Uiso 1 1 calc R U . . .
H15J H 0.386528 0.550877 0.824622 0.159 Uiso 1 1 calc R U . . .
C16H C 0.5170(4) 0.6475(3) 0.8284(2) 0.123(2) Uani 1 1 d D U . . .
H16H H 0.490400 0.667483 0.832006 0.147 Uiso 1 1 calc R U . . .
C17H C 0.5349(5) 0.6553(4) 0.79689(19) 0.146(3) Uani 1 1 d D U . . .
H17I H 0.542660 0.630958 0.786623 0.175 Uiso 1 1 calc R U . . .
H17J H 0.507757 0.669345 0.783871 0.175 Uiso 1 1 calc R U . . .
C18H C 0.5828(5) 0.6789(4) 0.8029(3) 0.171(4) Uani 1 1 d D U . . .
H18I H 0.609200 0.670373 0.789384 0.205 Uiso 1 1 calc R U . . .
H18J H 0.574442 0.706077 0.798163 0.205 Uiso 1 1 calc R U . . .
C19H C 0.6043(5) 0.6755(5) 0.8347(3) 0.182(4) Uani 1 1 d D U . . .
H19I H 0.611633 0.701162 0.843720 0.218 Uiso 1 1 calc R U . . .
H19J H 0.637128 0.660554 0.836269 0.218 Uiso 1 1 calc R U . . .
C20H C 0.5648(5) 0.6557(4) 0.8508(2) 0.145(3) Uani 1 1 d D U . . .
H20H H 0.554699 0.671909 0.867738 0.174 Uiso 1 1 calc R U . . .
H20I H 0.579206 0.631347 0.859538 0.174 Uiso 1 1 calc R U . . .
C31H C 0.4029(4) 0.4024(3) 0.8106(2) 0.134(3) Uani 1 1 d D U . . .
H31H H 0.377633 0.399926 0.826424 0.161 Uiso 1 1 calc R U . . .
C32H C 0.3930(4) 0.4425(3) 0.7973(3) 0.147(3) Uani 1 1 d D U . . .
H32I H 0.388314 0.461501 0.813506 0.177 Uiso 1 1 calc R U . . .
H32J H 0.421943 0.450837 0.785561 0.177 Uiso 1 1 calc R U . . .
C33H C 0.3439(4) 0.4368(4) 0.7770(3) 0.168(4) Uani 1 1 d D U . . .
H33I H 0.313370 0.441093 0.788619 0.201 Uiso 1 1 calc R U . . .
H33J H 0.342161 0.455442 0.759918 0.201 Uiso 1 1 calc R U . . .
C34H C 0.3428(6) 0.3975(4) 0.7649(3) 0.193(4) Uani 1 1 d D U . . .
H34I H 0.307615 0.386210 0.765211 0.232 Uiso 1 1 calc R U . . .
H34J H 0.352235 0.397329 0.743587 0.232 Uiso 1 1 calc R U . . .
C35H C 0.3812(5) 0.3757(3) 0.7848(3) 0.174(4) Uani 1 1 d D U . . .
H35I H 0.409749 0.366678 0.773087 0.209 Uiso 1 1 calc R U . . .
H35J H 0.364404 0.353118 0.793318 0.209 Uiso 1 1 calc R U . . .
C36H C 0.4745(5) 0.3381(3) 0.8519(2) 0.144(3) Uani 1 1 d D U . . .
H36H H 0.467545 0.317891 0.835940 0.173 Uiso 1 1 calc R U . . .
C37H C 0.4348(4) 0.3340(4) 0.8756(3) 0.173(4) Uani 1 1 d D U . . .
H37I H 0.430826 0.358240 0.886845 0.208 Uiso 1 1 calc R U . . .
H37J H 0.400290 0.325720 0.865973 0.208 Uiso 1 1 calc R U . . .
C38H C 0.4596(5) 0.3035(4) 0.8962(3) 0.185(4) Uani 1 1 d D U . . .
H38I H 0.453430 0.309363 0.917588 0.222 Uiso 1 1 calc R U . . .
H38J H 0.442908 0.278516 0.890748 0.222 Uiso 1 1 calc R U . . .
C39H C 0.5159(5) 0.3004(4) 0.8940(3) 0.182(4) Uani 1 1 d D U . . .
H39I H 0.525388 0.274385 0.887496 0.219 Uiso 1 1 calc R U . . .
H39J H 0.535881 0.306353 0.913837 0.219 Uiso 1 1 calc R U . . .
C40H C 0.5261(4) 0.3291(4) 0.8708(3) 0.167(4) Uani 1 1 d D U . . .
H40I H 0.551652 0.318940 0.857393 0.200 Uiso 1 1 calc R U . . .
H40J H 0.540765 0.352705 0.880773 0.200 Uiso 1 1 calc R U . . .
C11I C 0.2480(5) 0.6158(3) 0.8915(2) 0.141(3) Uani 1 1 d D U . . .
H11I H 0.286731 0.614365 0.891031 0.169 Uiso 1 1 calc R U . . .
C12I C 0.2327(6) 0.6529(3) 0.8742(3) 0.168(4) Uani 1 1 d D U . . .
H12K H 0.197571 0.661555 0.878551 0.202 Uiso 1 1 calc R U . . .
H12L H 0.258220 0.673552 0.879841 0.202 Uiso 1 1 calc R U . . .
C13I C 0.2333(7) 0.6418(3) 0.8416(3) 0.176(4) Uani 1 1 d D U . . .
H13K H 0.201874 0.652168 0.829637 0.211 Uiso 1 1 calc R U . . .
H13L H 0.264378 0.653121 0.833395 0.211 Uiso 1 1 calc R U . . .
C14I C 0.2346(7) 0.5997(3) 0.8381(3) 0.177(4) Uani 1 1 d D U . . .
H14K H 0.206279 0.590890 0.822883 0.213 Uiso 1 1 calc R U . . .
H14L H 0.268496 0.591161 0.831723 0.213 Uiso 1 1 calc R U . . .
C15I C 0.2269(6) 0.5851(3) 0.8686(3) 0.160(3) Uani 1 1 d D U . . .
H15K H 0.246064 0.560745 0.872509 0.192 Uiso 1 1 calc R U . . .
H15L H 0.189417 0.580520 0.870395 0.192 Uiso 1 1 calc R U . . .
C16I C 0.2574(4) 0.6605(3) 0.9528(3) 0.132(3) Uani 1 1 d D U . . .
H16I H 0.236977 0.681763 0.942005 0.158 Uiso 1 1 calc R U . . .
C17I C 0.3159(4) 0.6698(3) 0.9532(3) 0.154(3) Uani 1 1 d D U . . .
H17K H 0.337881 0.647133 0.958871 0.185 Uiso 1 1 calc R U . . .
H17L H 0.324613 0.679920 0.933290 0.185 Uiso 1 1 calc R U . . .
C18I C 0.3209(5) 0.6997(4) 0.9774(3) 0.178(4) Uani 1 1 d D U . . .
H18K H 0.357041 0.699848 0.987440 0.213 Uiso 1 1 calc R U . . .
H18L H 0.313718 0.725246 0.968096 0.213 Uiso 1 1 calc R U . . .
C19I C 0.2842(5) 0.6924(4) 1.0005(3) 0.181(4) Uani 1 1 d D U . . .
H19K H 0.302889 0.683534 1.019897 0.217 Uiso 1 1 calc R U . . .
H19L H 0.264243 0.715888 1.004413 0.217 Uiso 1 1 calc R U . . .
C20I C 0.2494(5) 0.6624(3) 0.9868(3) 0.158(3) Uani 1 1 d D U . . .
H20J H 0.212646 0.668659 0.989500 0.190 Uiso 1 1 calc R U . . .
H20K H 0.258070 0.637424 0.996709 0.190 Uiso 1 1 calc R U . . .
C31I C 0.2125(5) 0.3666(3) 0.9041(2) 0.121(2) Uani 1 1 d D U . . .
H31I H 0.175511 0.358663 0.905563 0.145 Uiso 1 1 calc R U . . .
C32I C 0.2117(6) 0.3956(3) 0.8781(2) 0.145(3) Uani 1 1 d D U . . .
H32K H 0.176378 0.406689 0.873599 0.173 Uiso 1 1 calc R U . . .
H32L H 0.236749 0.416651 0.883382 0.173 Uiso 1 1 calc R U . . .
C33I C 0.2269(7) 0.3735(3) 0.8515(2) 0.173(4) Uani 1 1 d D U . . .
H33K H 0.197731 0.373450 0.835084 0.207 Uiso 1 1 calc R U . . .
H33L H 0.257322 0.385944 0.843396 0.207 Uiso 1 1 calc R U . . .
C34I C 0.2404(7) 0.3339(3) 0.8604(3) 0.179(4) Uani 1 1 d D U . . .
H34K H 0.214196 0.315876 0.850468 0.215 Uiso 1 1 calc R U . . .
H34L H 0.275057 0.327034 0.854043 0.215 Uiso 1 1 calc R U . . .
C35I C 0.2409(6) 0.3317(3) 0.8935(2) 0.156(3) Uani 1 1 d D U . . .
H35K H 0.277322 0.331385 0.903070 0.188 Uiso 1 1 calc R U . . .
H35L H 0.223339 0.308003 0.899354 0.188 Uiso 1 1 calc R U . . .
C36I C 0.2290(3) 0.3409(3) 0.9719(2) 0.106(2) Uani 1 1 d D U . . .
H36I H 0.245649 0.317634 0.963884 0.127 Uiso 1 1 calc R U . . .
C37I C 0.2513(4) 0.3446(3) 1.0055(2) 0.135(3) Uani 1 1 d D U . . .
H37K H 0.285168 0.331134 1.009032 0.162 Uiso 1 1 calc R U . . .
H37L H 0.256531 0.371924 1.011189 0.162 Uiso 1 1 calc R U . . .
C38I C 0.2121(5) 0.3268(4) 1.0235(2) 0.157(3) Uani 1 1 d D U . . .
H38K H 0.227934 0.304515 1.034916 0.188 Uiso 1 1 calc R U . . .
H38L H 0.201247 0.345535 1.038591 0.188 Uiso 1 1 calc R U . . .
C39I C 0.1663(4) 0.3142(4) 1.0038(2) 0.152(3) Uani 1 1 d D U . . .
H39K H 0.133923 0.323420 1.011722 0.182 Uiso 1 1 calc R U . . .
H39L H 0.165137 0.285829 1.002621 0.182 Uiso 1 1 calc R U . . .
C40I C 0.1717(3) 0.3306(3) 0.9736(2) 0.127(3) Uani 1 1 d D U . . .
H40K H 0.149737 0.353849 0.970415 0.153 Uiso 1 1 calc R U . . .
H40L H 0.160330 0.311839 0.957401 0.153 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4556(3) 0.9981(2) 0.79179(19) 0.196(3) Uani 0.651(6) 1 d D U P A 1
O1 O 0.4762(4) 0.9843(4) 0.8218(2) 0.173(3) Uani 0.651(6) 1 d D U P A 1
O2 O 0.4030(4) 0.9822(5) 0.7818(3) 0.222(5) Uani 0.651(6) 1 d D U P A 1
O3 O 0.4914(5) 0.9939(4) 0.7686(3) 0.177(5) Uani 0.651(6) 1 d D U P A 1
O4 O 0.4459(6) 1.0422(2) 0.7954(4) 0.222(6) Uani 0.651(6) 1 d D U P A 1
Cl1R Cl 0.4083(3) 0.9901(2) 0.84240(19) 0.118(3) Uani 0.349(6) 1 d D U P A 2
O1R O 0.4590(3) 1.0068(4) 0.8404(5) 0.148(4) Uani 0.349(6) 1 d D U P A 2
O2R O 0.4160(6) 0.9486(3) 0.8364(4) 0.135(6) Uani 0.349(6) 1 d D U P A 2
O3R O 0.3864(7) 0.9979(5) 0.8692(3) 0.123(6) Uani 0.349(6) 1 d D U P A 2
O4R O 0.3737(6) 1.0022(6) 0.8135(3) 0.176(6) Uani 0.349(6) 1 d D U P A 2
Cl2 Cl 0.1946(3) 0.99713(18) 0.86945(16) 0.221(2) Uani 1 1 d D U . . .
O5 O 0.2276(4) 0.9979(3) 0.8975(2) 0.204(4) Uani 1 1 d D U . . .
O6 O 0.1381(3) 0.9969(3) 0.8734(3) 0.211(5) Uani 1 1 d D U . . .
O7 O 0.2089(6) 0.9709(4) 0.8482(3) 0.294(6) Uani 1 1 d D U . . .
O8 O 0.1994(6) 1.0378(3) 0.8555(3) 0.266(6) Uani 1 1 d D U . . .
Cl3 Cl 0.46188(10) 0.49328(10) 0.72391(6) 0.1175(9) Uani 1 1 d D U . . .
O9 O 0.5074(2) 0.49417(19) 0.74461(12) 0.0999(17) Uani 1 1 d D U . . .
O10 O 0.4752(3) 0.4968(2) 0.69265(12) 0.122(2) Uani 1 1 d D U . . .
O11 O 0.4173(3) 0.5098(4) 0.7318(2) 0.202(4) Uani 1 1 d D U . . .
O12 O 0.4494(4) 0.4487(2) 0.7242(3) 0.212(4) Uani 1 1 d D U . . .
Cl4 Cl 0.30632(9) 0.48487(8) 0.86617(6) 0.1062(7) Uani 1 1 d D U . . .
O13 O 0.3538(2) 0.50127(17) 0.88036(14) 0.0975(16) Uani 1 1 d D U . . .
O14 O 0.2943(3) 0.5003(2) 0.83526(13) 0.136(3) Uani 1 1 d D U . . .
O15 O 0.2645(2) 0.48871(18) 0.88456(13) 0.0988(17) Uani 1 1 d D U . . .
O16 O 0.3183(3) 0.44252(17) 0.86148(18) 0.130(2) Uani 1 1 d D U . . .
Cl5 Cl 0.75263(19) 0.56593(18) 0.82412(15) 0.212(2) Uani 1 1 d D U . . .
O17 O 0.7071(4) 0.5892(4) 0.8235(3) 0.228(5) Uani 1 1 d D U . . .
O18 O 0.7328(6) 0.5256(3) 0.8214(4) 0.271(6) Uani 1 1 d D U . . .
O19 O 0.7866(5) 0.5752(4) 0.8033(3) 0.265(6) Uani 1 1 d D U . . .
O20 O 0.7811(5) 0.5649(5) 0.8565(2) 0.291(6) Uani 1 1 d D U . . .
Cl6 Cl 0.5811(2) 0.57964(15) 0.53045(10) 0.199(2) Uani 1 1 d D U . . .
O21 O 0.5531(4) 0.6003(3) 0.5507(3) 0.237(5) Uani 1 1 d D U . . .
O22 O 0.5590(3) 0.5417(2) 0.52158(14) 0.152(3) Uani 1 1 d D U . . .
O23 O 0.5985(4) 0.6011(3) 0.50701(19) 0.199(4) Uani 1 1 d D U . . .
O24 O 0.6318(4) 0.5682(3) 0.5513(3) 0.245(5) Uani 1 1 d D U . . .
Cl7 Cl 0.08656(18) 0.9381(2) 1.03161(10) 0.223(3) Uani 1 1 d D U . . .
O25 O 0.0789(4) 0.9241(4) 1.0606(2) 0.238(5) Uani 1 1 d D U . . .
O26 O 0.0369(3) 0.9473(4) 1.0138(2) 0.256(5) Uani 1 1 d D U . . .
O27 O 0.1257(4) 0.9239(4) 1.0155(2) 0.238(5) Uani 1 1 d D U . . .
O28 O 0.1029(6) 0.9815(3) 1.0382(3) 0.294(6) Uani 1 1 d D U . . .
Cl8 Cl 0.1366(3) 0.55610(16) 1.04761(15) 0.236(3) Uani 1 1 d D U . . .
O29 O 0.1450(6) 0.5166(2) 1.0509(3) 0.241(5) Uani 1 1 d D U . . .
O30 O 0.1725(6) 0.5716(4) 1.0262(3) 0.291(6) Uani 1 1 d D U . . .
O31 O 0.1361(7) 0.5767(4) 1.0745(2) 0.283(6) Uani 1 1 d D U . . .
O32 O 0.0836(5) 0.5634(4) 1.0283(3) 0.263(6) Uani 1 1 d D U . . .
Cl9 Cl 0.4362(2) 0.6107(2) 1.02042(14) 0.233(2) Uani 1 1 d D U . . .
O33 O 0.4433(6) 0.6252(5) 1.0506(2) 0.276(6) Uani 1 1 d D U . . .
O34 O 0.3829(4) 0.6147(5) 1.0058(3) 0.302(7) Uani 1 1 d D U . . .
O35 O 0.4749(4) 0.6194(4) 1.0013(2) 0.243(5) Uani 1 1 d D U . . .
O36 O 0.4390(6) 0.5660(3) 1.0246(4) 0.292(6) Uani 1 1 d D U . . .
Cl10 Cl 0.7622(4) 1.0618(3) 0.66470(18) 0.297(4) Uani 1 1 d D U . . .
O37 O 0.7541(8) 1.0263(4) 0.6795(4) 0.352(8) Uani 1 1 d D U . . .
O38 O 0.7139(5) 1.0843(5) 0.6619(4) 0.324(7) Uani 1 1 d D U . . .
O39 O 0.7878(7) 1.0601(5) 0.6381(3) 0.335(7) Uani 1 1 d D U . . .
O40 O 0.7987(6) 1.0860(5) 0.6873(4) 0.340(7) Uani 1 1 d D U . . .
Cl11 Cl 0.6316(3) 0.55857(17) 0.94769(13) 0.255(3) Uani 1 1 d D U . . .
O41 O 0.6421(5) 0.5718(3) 0.97800(17) 0.214(5) Uani 1 1 d D U . . .
O42 O 0.5784(4) 0.5689(4) 0.9342(3) 0.280(6) Uani 1 1 d D U . . .
O43 O 0.6444(7) 0.5203(3) 0.9431(3) 0.310(7) Uani 1 1 d D U . . .
O44 O 0.6625(6) 0.5837(4) 0.9260(3) 0.280(6) Uani 1 1 d D U . . .
Cl12 Cl 0.5897(3) 0.9350(2) 0.9753(2) 0.282(3) Uani 1 1 d D U . . .
O45 O 0.5541(6) 0.9615(4) 0.9873(3) 0.292(6) Uani 1 1 d D U . . .
O46 O 0.5573(5) 0.9134(3) 0.9516(3) 0.246(6) Uani 1 1 d D U . . .
O47 O 0.6189(6) 0.9124(4) 0.9962(3) 0.313(7) Uani 1 1 d D U . . .
O48 O 0.6242(6) 0.9597(5) 0.9563(4) 0.332(7) Uani 1 1 d D U . . .
N1A N 0.5915(5) 1.0163(2) 0.69792(18) 0.201(4) Uani 1 1 d G U . . .
C1A C 0.5676(4) 1.0463(3) 0.7127(2) 0.193(4) Uani 1 1 d G U . . .
H1A H 0.533899 1.054978 0.705048 0.232 Uiso 1 1 calc R U . . .
C2A C 0.5937(5) 1.0635(2) 0.7387(2) 0.194(3) Uani 1 1 d G U . . .
C3A C 0.6436(5) 1.0507(3) 0.74999(19) 0.197(4) Uani 1 1 d G U . . .
H3A H 0.661184 1.062359 0.767592 0.237 Uiso 1 1 calc R U . . .
C4A C 0.6674(4) 1.0207(3) 0.7352(3) 0.200(4) Uani 1 1 d G U . . .
H4A H 0.701155 1.012046 0.742856 0.240 Uiso 1 1 calc R U . . .
C5A C 0.6414(5) 1.0035(2) 0.7092(2) 0.201(4) Uani 1 1 d G U . . .
H5A H 0.657497 0.983198 0.699216 0.241 Uiso 1 1 calc R U . . .
N2A N 0.5665(5) 1.0481(2) 0.8418(2) 0.186(3) Uani 1 1 d G U . . .
C6A C 0.5640(5) 1.0573(2) 0.8106(2) 0.189(4) Uani 1 1 d G U . . .
H6A H 0.552302 1.038733 0.795716 0.227 Uiso 1 1 calc R U . . .
C7A C 0.5789(6) 1.0939(3) 0.80150(17) 0.191(3) Uani 1 1 d G U . . .
C8A C 0.5962(5) 1.1214(2) 0.8235(2) 0.192(4) Uani 1 1 d G U . . .
H8A H 0.606245 1.146173 0.817373 0.231 Uiso 1 1 calc R U . . .
C9A C 0.5987(5) 1.1122(3) 0.8547(2) 0.192(4) Uani 1 1 d G U . . .
H9A H 0.610462 1.130717 0.869648 0.231 Uiso 1 1 calc R U . . .
C10A C 0.5839(5) 1.0755(3) 0.86387(17) 0.192(4) Uani 1 1 d G U . . .
H10A H 0.585600 1.069268 0.884957 0.230 Uiso 1 1 calc R U . . .
N3A N 0.5741(5) 0.9343(2) 0.6734(3) 0.225(4) Uani 1 1 d G U . . .
C21A C 0.5693(5) 0.9232(3) 0.7037(3) 0.222(4) Uani 1 1 d G U . . .
H21A H 0.558432 0.941394 0.717926 0.267 Uiso 1 1 calc R U . . .
C22A C 0.5806(6) 0.8854(3) 0.7131(3) 0.212(4) Uani 1 1 d G U . . .
C23A C 0.5966(5) 0.8586(2) 0.6921(3) 0.222(5) Uani 1 1 d G U . . .
H23A H 0.604249 0.832979 0.698443 0.267 Uiso 1 1 calc R U . . .
C24A C 0.6015(5) 0.8696(3) 0.6618(3) 0.231(5) Uani 1 1 d G U . . .
H24A H 0.612345 0.851437 0.647646 0.277 Uiso 1 1 calc R U . . .
C25A C 0.5902(6) 0.9074(3) 0.6525(3) 0.230(5) Uani 1 1 d G U . . .
H25A H 0.593485 0.914875 0.631989 0.276 Uiso 1 1 calc R U . . .
N4A N 0.5895(4) 0.9639(2) 0.8211(2) 0.173(3) Uani 1 1 d G U . . .
C26A C 0.5673(3) 0.9343(3) 0.8025(3) 0.181(4) Uani 1 1 d DG U . . .
H26A H 0.533002 0.925555 0.804959 0.217 Uiso 1 1 calc R U . . .
C27A C 0.5957(4) 0.9176(3) 0.7802(2) 0.186(3) Uani 1 1 d G U . . .
C28A C 0.6464(4) 0.9306(3) 0.7766(2) 0.191(4) Uani 1 1 d G U . . .
H28A H 0.665602 0.919278 0.761545 0.229 Uiso 1 1 calc R U . . .
C29A C 0.6686(3) 0.9602(3) 0.7952(3) 0.183(4) Uani 1 1 d G U . . .
H29A H 0.702844 0.968915 0.792715 0.219 Uiso 1 1 calc R U . . .
C30A C 0.6401(4) 0.9768(2) 0.8174(2) 0.181(4) Uani 1 1 d G U . . .
H30A H 0.655166 0.996871 0.830008 0.217 Uiso 1 1 calc R U . . .
N1B N 0.5034(3) 1.0177(2) 0.8910(2) 0.183(3) Uani 1 1 d G U . . .
C1B C 0.4650(4) 1.0446(3) 0.8809(2) 0.205(4) Uani 1 1 d G U . . .
H1B H 0.456409 1.048769 0.859685 0.246 Uiso 1 1 calc R U . . .
C2B C 0.4392(3) 1.0655(3) 0.9023(3) 0.210(4) Uani 1 1 d G U . . .
C3B C 0.4519(4) 1.0594(3) 0.9337(3) 0.210(4) Uani 1 1 d G U . . .
H3B H 0.434466 1.073479 0.948124 0.253 Uiso 1 1 calc R U . . .
C4B C 0.4903(4) 1.0325(3) 0.9437(2) 0.209(4) Uani 1 1 d G U . . .
H4B H 0.498878 1.028328 0.964966 0.251 Uiso 1 1 calc R U . . .
C5B C 0.5161(3) 1.0116(2) 0.9224(3) 0.192(4) Uani 1 1 d G U . . .
H5B H 0.542057 0.993398 0.929167 0.231 Uiso 1 1 calc R U . . .
N2B N 0.2810(3) 1.05847(16) 0.9449(3) 0.185(3) Uani 1 1 d G U . . .
C6B C 0.3128(4) 1.06107(19) 0.9208(2) 0.185(4) Uani 1 1 d G U . . .
H6B H 0.321654 1.038576 0.910285 0.222 Uiso 1 1 calc R U . . .
C7B C 0.3314(4) 1.0969(2) 0.9122(3) 0.191(4) Uani 1 1 d G U . . .
C8B C 0.3184(4) 1.13017(18) 0.9278(3) 0.192(4) Uani 1 1 d G U . . .
H8B H 0.330965 1.154417 0.921967 0.231 Uiso 1 1 calc R U . . .
C9B C 0.2866(4) 1.12758(18) 0.9519(3) 0.194(4) Uani 1 1 d G U . . .
H9B H 0.277747 1.150069 0.962415 0.233 Uiso 1 1 calc R U . . .
C10B C 0.2680(4) 1.0917(2) 0.9605(2) 0.194(4) Uani 1 1 d G U . . .
H10B H 0.246483 1.089976 0.976799 0.233 Uiso 1 1 calc R U . . .
N3B N 0.5201(4) 0.93372(19) 0.8711(3) 0.230(4) Uani 1 1 d G U . . .
C21B C 0.4670(3) 0.9291(2) 0.8753(4) 0.229(4) Uani 1 1 d G U . . .
H21B H 0.445080 0.950885 0.875857 0.275 Uiso 1 1 calc R U . . .
C22B C 0.4465(3) 0.8922(2) 0.8785(4) 0.224(4) Uani 1 1 d G U . . .
C23B C 0.4789(4) 0.85993(19) 0.8777(4) 0.228(4) Uani 1 1 d G U . . .
H23B H 0.465051 0.834976 0.879895 0.274 Uiso 1 1 calc R U . . .
C24B C 0.5320(4) 0.8646(2) 0.8735(4) 0.238(5) Uani 1 1 d G U . . .
H24B H 0.553919 0.842764 0.872930 0.286 Uiso 1 1 calc R U . . .
C25B C 0.5525(3) 0.9015(3) 0.8702(4) 0.234(4) Uani 1 1 d G U . . .
H25B H 0.588368 0.904612 0.867429 0.280 Uiso 1 1 calc R U . . .
N4B N 0.3178(4) 0.9742(2) 0.9442(3) 0.218(5) Uani 1 1 d G U . . .
C26B C 0.3226(4) 0.9468(3) 0.9213(3) 0.227(5) Uani 1 1 d G U . . .
H26B H 0.293857 0.941723 0.906596 0.272 Uiso 1 1 calc R U . . .
C27B C 0.3698(5) 0.9270(2) 0.9200(3) 0.234(5) Uani 1 1 d G U . . .
C28B C 0.4122(4) 0.9346(3) 0.9417(3) 0.232(5) Uani 1 1 d G U . . .
H28B H 0.444123 0.921193 0.940871 0.279 Uiso 1 1 calc R U . . .
C29B C 0.4074(4) 0.9620(3) 0.9647(3) 0.236(5) Uani 1 1 d G U . . .
H29B H 0.436102 0.967089 0.979369 0.283 Uiso 1 1 calc R U . . .
C30B C 0.3602(5) 0.9818(2) 0.9659(3) 0.229(5) Uani 1 1 d G U . . .
H30B H 0.356958 1.000302 0.981481 0.274 Uiso 1 1 calc R U . . .
N1C N 0.1716(2) 1.02644(18) 0.95209(16) 0.119(2) Uani 1 1 d G U . . .
C1C C 0.1547(2) 1.05563(18) 0.93146(16) 0.120(3) Uani 1 1 d G U . . .
H1C H 0.177225 1.064886 0.917275 0.145 Uiso 1 1 calc R U . . .
C2C C 0.1044(3) 1.07114(19) 0.93183(16) 0.128(2) Uani 1 1 d G U . . .
C3C C 0.0710(2) 1.0575(2) 0.95281(18) 0.131(3) Uani 1 1 d G U . . .
H3C H 0.037051 1.067943 0.953053 0.157 Uiso 1 1 calc R U . . .
C4C C 0.0879(3) 1.0283(2) 0.97343(17) 0.131(3) Uani 1 1 d G U . . .
H4C H 0.065381 1.019013 0.987621 0.157 Uiso 1 1 calc R U . . .
C5C C 0.1382(3) 1.01276(19) 0.97307(16) 0.132(3) Uani 1 1 d G U . . .
H5C H 0.149633 0.993019 0.987016 0.158 Uiso 1 1 calc R U . . .
N2C N -0.0415(3) 1.05000(16) 0.86007(17) 0.140(3) Uani 1 1 d G U . . .
C6C C 0.0070(3) 1.06105(19) 0.87489(18) 0.140(3) Uani 1 1 d G U . . .
H6C H 0.034466 1.042905 0.877985 0.168 Uiso 1 1 calc R U . . .
C7C C 0.0148(3) 1.0989(2) 0.88514(17) 0.134(2) Uani 1 1 d G U . . .
C8C C -0.0259(4) 1.12577(16) 0.88057(18) 0.146(3) Uani 1 1 d G U . . .
H8C H -0.020632 1.151395 0.887495 0.175 Uiso 1 1 calc R U . . .
C9C C -0.0744(3) 1.1147(2) 0.8657(2) 0.152(3) Uani 1 1 d G U . . .
H9C H -0.101854 1.132873 0.862654 0.183 Uiso 1 1 calc R U . . .
C10C C -0.0821(3) 1.0768(2) 0.85550(18) 0.148(3) Uani 1 1 d G U . . .
H10C H -0.114917 1.069367 0.845479 0.178 Uiso 1 1 calc R U . . .
N3C N 0.2171(3) 0.94401(14) 0.95522(18) 0.135(3) Uani 1 1 d G U . . .
C21C C 0.1724(3) 0.93299(17) 0.93636(16) 0.127(3) Uani 1 1 d G U . . .
H21C H 0.155390 0.950886 0.922493 0.153 Uiso 1 1 calc R U . . .
C22C C 0.1530(3) 0.8955(2) 0.93802(18) 0.145(3) Uani 1 1 d G U . . .
C23C C 0.1781(4) 0.86907(14) 0.9585(2) 0.149(3) Uani 1 1 d G U . . .
H23C H 0.164967 0.843726 0.959643 0.179 Uiso 1 1 calc R U . . .
C24C C 0.2228(3) 0.88008(18) 0.97738(19) 0.148(3) Uani 1 1 d G U . . .
H24C H 0.239819 0.862189 0.991247 0.178 Uiso 1 1 calc R U . . .
C25C C 0.2423(3) 0.9176(2) 0.97572(18) 0.140(3) Uani 1 1 d G U . . .
H25C H 0.272457 0.925001 0.988475 0.167 Uiso 1 1 calc R U . . .
N4C N -0.0146(3) 0.9686(2) 0.88462(16) 0.149(3) Uani 1 1 d G U . . .
C26C C 0.0235(4) 0.9399(2) 0.88353(16) 0.149(3) Uani 1 1 d DG U . . .
H26C H 0.032757 0.930991 0.864393 0.179 Uiso 1 1 calc R U . . .
C27C C 0.0477(3) 0.9244(2) 0.9108(2) 0.141(3) Uani 1 1 d G U . . .
C28C C 0.0340(3) 0.9375(2) 0.93906(16) 0.141(3) Uani 1 1 d G U . . .
H28C H 0.050417 0.927046 0.957464 0.169 Uiso 1 1 calc R U . . .
C29C C -0.0041(4) 0.9662(2) 0.94014(15) 0.142(3) Uani 1 1 d G U . . .
H29C H -0.013363 0.975119 0.959280 0.171 Uiso 1 1 calc R U . . .
C30C C -0.0284(3) 0.9817(2) 0.9129(2) 0.149(3) Uani 1 1 d G U . . .
H30C H -0.054085 1.001128 0.913652 0.179 Uiso 1 1 calc R U . . .
N1G N 0.50013(13) 0.51803(11) 0.60217(9) 0.0657(12) Uani 1 1 d G U . . .
C1G C 0.49748(13) 0.54825(12) 0.62306(9) 0.0684(15) Uani 1 1 d G U . . .
H1G H 0.464551 0.558167 0.627200 0.082 Uiso 1 1 calc R U . . .
C2G C 0.54352(17) 0.56382(11) 0.63782(9) 0.0686(15) Uani 1 1 d G U . . .
C3G C 0.59221(13) 0.54916(13) 0.63169(10) 0.0706(16) Uani 1 1 d G U . . .
H3G H 0.623350 0.559685 0.641675 0.085 Uiso 1 1 calc R U . . .
C4G C 0.59487(12) 0.51894(13) 0.61081(10) 0.0728(16) Uani 1 1 d G U . . .
H4G H 0.627797 0.509023 0.606669 0.087 Uiso 1 1 calc R U . . .
C5G C 0.54883(15) 0.50337(11) 0.59605(9) 0.0678(15) Uani 1 1 d G U . . .
H5G H 0.550621 0.482932 0.581928 0.081 Uiso 1 1 calc R U . . .
N2G N 0.60313(19) 0.54646(10) 0.73979(9) 0.0749(14) Uani 1 1 d G U . . .
C6G C 0.57665(18) 0.55716(11) 0.71165(9) 0.0755(17) Uani 1 1 d G U . . .
H6G H 0.556459 0.538805 0.699738 0.091 Uiso 1 1 calc R U . . .
C7G C 0.5800(2) 0.59500(12) 0.70113(9) 0.0793(17) Uani 1 1 d G U . . .
C8G C 0.6099(2) 0.62214(10) 0.71874(11) 0.0859(19) Uani 1 1 d G U . . .
H8G H 0.612199 0.647734 0.711625 0.103 Uiso 1 1 calc R U . . .
C9G C 0.6364(2) 0.61144(12) 0.74688(10) 0.0858(19) Uani 1 1 d G U . . .
H9G H 0.656576 0.629797 0.758797 0.103 Uiso 1 1 calc R U . . .
C10G C 0.63299(19) 0.57360(12) 0.75741(8) 0.0838(19) Uani 1 1 d G U . . .
H10G H 0.650894 0.566364 0.776439 0.101 Uiso 1 1 calc R U . . .
N3G N 0.45870(17) 0.43798(10) 0.58537(9) 0.0703(13) Uani 1 1 d G U . . .
C21G C 0.48288(19) 0.42740(11) 0.61414(8) 0.0713(16) Uani 1 1 d G U . . .
H21G H 0.485070 0.445243 0.630519 0.086 Uiso 1 1 calc R U . . .
C22G C 0.5038(2) 0.39043(12) 0.61868(9) 0.0808(17) Uani 1 1 d G U . . .
C23G C 0.5006(2) 0.36405(10) 0.59446(11) 0.097(2) Uani 1 1 d G U . . .
H23G H 0.514722 0.339051 0.597534 0.116 Uiso 1 1 calc R U . . .
C24G C 0.4764(2) 0.37463(12) 0.56569(10) 0.091(2) Uani 1 1 d G U . . .
H24G H 0.474190 0.356786 0.549307 0.109 Uiso 1 1 calc R U . . .
C25G C 0.4555(2) 0.41159(13) 0.56114(8) 0.0814(18) Uani 1 1 d G U . . .
H25G H 0.439098 0.418749 0.541686 0.098 Uiso 1 1 calc R U . . .
N4G N 0.60557(18) 0.46490(12) 0.71323(8) 0.0749(14) Uani 1 1 d G U . . .
C26G C 0.57208(16) 0.43580(13) 0.70104(10) 0.0754(17) Uani 1 1 d G U . . .
H26G H 0.544598 0.426923 0.712126 0.090 Uiso 1 1 calc R U . . .
C27G C 0.57924(19) 0.41981(12) 0.67244(10) 0.0761(16) Uani 1 1 d G U . . .
C28G C 0.6199(2) 0.43294(14) 0.65604(8) 0.0803(18) Uani 1 1 d G U . . .
H28G H 0.624716 0.422128 0.636703 0.096 Uiso 1 1 calc R U . . .
C29G C 0.65336(18) 0.46204(14) 0.66824(10) 0.0823(18) Uani 1 1 d G U . . .
H29G H 0.680849 0.470916 0.657149 0.099 Uiso 1 1 calc R U . . .
C30G C 0.64621(17) 0.47803(12) 0.69683(10) 0.0774(17) Uani 1 1 d G U . . .
H30G H 0.668857 0.497708 0.705083 0.093 Uiso 1 1 calc R U . . .
N1H N 0.58167(18) 0.51479(12) 0.80105(8) 0.0713(14) Uani 1 1 d G U . . .
C1H C 0.54195(17) 0.54192(13) 0.80337(8) 0.0730(16) Uani 1 1 d G U . . .
H1H H 0.518421 0.547828 0.786021 0.088 Uiso 1 1 calc R U . . .
C2H C 0.53702(18) 0.56032(13) 0.83134(10) 0.0775(16) Uani 1 1 d G U . . .
C3H C 0.5718(2) 0.55158(14) 0.85700(8) 0.0846(19) Uani 1 1 d G U . . .
H3H H 0.568484 0.564024 0.875912 0.102 Uiso 1 1 calc R U . . .
C4H C 0.61153(19) 0.52446(15) 0.85468(8) 0.0854(19) Uani 1 1 d G U . . .
H4H H 0.635060 0.518551 0.872027 0.102 Uiso 1 1 calc R U . . .
C5H C 0.61646(17) 0.50606(13) 0.82671(10) 0.0811(18) Uani 1 1 d G U . . .
H5H H 0.643316 0.487717 0.825138 0.097 Uiso 1 1 calc R U . . .
N2H N 0.43161(18) 0.55417(9) 0.91218(9) 0.0742(14) Uani 1 1 d G U . . .
C6H C 0.4475(2) 0.55915(10) 0.88280(9) 0.0766(17) Uani 1 1 d G U . . .
H6H H 0.448856 0.537772 0.869520 0.092 Uiso 1 1 calc R U . . .
C7H C 0.4615(2) 0.59573(12) 0.87305(9) 0.0847(17) Uani 1 1 d G U . . .
C8H C 0.4596(2) 0.62734(10) 0.89268(11) 0.091(2) Uani 1 1 d G U . . .
H8H H 0.469053 0.652075 0.886090 0.110 Uiso 1 1 calc R U . . .
C9H C 0.4437(2) 0.62236(10) 0.92207(10) 0.0885(19) Uani 1 1 d G U . . .
H9H H 0.442350 0.643731 0.935343 0.106 Uiso 1 1 calc R U . . .
C10H C 0.4297(2) 0.58577(12) 0.93181(8) 0.0776(17) Uani 1 1 d G U . . .
H10H H 0.418900 0.582406 0.951684 0.093 Uiso 1 1 calc R U . . .
N3H N 0.57689(18) 0.43298(10) 0.77558(10) 0.0762(14) Uani 1 1 d G U . . .
C21H C 0.53519(18) 0.42860(11) 0.79362(11) 0.0804(18) Uani 1 1 d G U . . .
H21H H 0.515798 0.450365 0.798882 0.096 Uiso 1 1 calc R U . . .
C22H C 0.52215(19) 0.39203(14) 0.80386(12) 0.0879(18) Uani 1 1 d G U . . .
C23H C 0.5508(2) 0.35985(10) 0.79608(13) 0.095(2) Uani 1 1 d G U . . .
H23H H 0.542001 0.335118 0.803008 0.114 Uiso 1 1 calc R U . . .
C24H C 0.5925(2) 0.36422(11) 0.77804(13) 0.095(2) Uani 1 1 d G U . . .
H24H H 0.611910 0.342455 0.772773 0.114 Uiso 1 1 calc R U . . .
C25H C 0.60556(17) 0.40079(13) 0.76779(11) 0.0856(19) Uani 1 1 d G U . . .
H25H H 0.633764 0.403748 0.755593 0.103 Uiso 1 1 calc R U . . .
N4H N 0.46443(14) 0.47112(12) 0.90115(10) 0.0751(14) Uani 1 1 d G U . . .
C26H C 0.45076(14) 0.44520(13) 0.87728(10) 0.0730(16) Uani 1 1 d G U . . .
H26H H 0.415065 0.440584 0.870758 0.088 Uiso 1 1 calc R U . . .
C27H C 0.48987(19) 0.42610(13) 0.86306(10) 0.0823(17) Uani 1 1 d G U . . .
C28H C 0.54266(17) 0.43293(14) 0.87272(12) 0.0878(19) Uani 1 1 d G U . . .
H28H H 0.569106 0.420010 0.863099 0.105 Uiso 1 1 calc R U . . .
C29H C 0.55633(13) 0.45885(15) 0.89659(12) 0.0835(18) Uani 1 1 d G U . . .
H29H H 0.592021 0.463465 0.903112 0.100 Uiso 1 1 calc R U . . .
C30H C 0.51721(16) 0.47795(13) 0.91081(9) 0.0738(16) Uani 1 1 d G U . . .
H30H H 0.526459 0.495479 0.926948 0.089 Uiso 1 1 calc R U . . .
N1I N 0.34467(16) 0.52286(12) 0.94942(11) 0.0796(15) Uani 1 1 d G U . . .
C1I C 0.31411(19) 0.55242(13) 0.93534(10) 0.0825(18) Uani 1 1 d G U . . .
H1I H 0.317960 0.559319 0.914790 0.099 Uiso 1 1 calc R U . . .
C2I C 0.27785(18) 0.57179(12) 0.95163(13) 0.0856(17) Uani 1 1 d G U . . .
C3I C 0.27216(18) 0.56160(14) 0.98201(12) 0.0875(19) Uani 1 1 d G U . . .
H3I H 0.247642 0.574695 0.993029 0.105 Uiso 1 1 calc R U . . .
C4I C 0.3027(2) 0.53203(15) 0.99610(10) 0.0856(19) Uani 1 1 d G U . . .
H4I H 0.298872 0.525134 1.016645 0.103 Uiso 1 1 calc R U . . .
C5I C 0.33898(18) 0.51266(12) 0.97981(11) 0.0865(19) Uani 1 1 d G U . . .
H5I H 0.359647 0.492665 0.989333 0.104 Uiso 1 1 calc R U . . .
N2I N 0.09667(15) 0.55481(9) 0.93130(10) 0.0683(13) Uani 1 1 d G U . . .
C6I C 0.14901(14) 0.56445(11) 0.92877(11) 0.0723(16) Uani 1 1 d G U . . .
H6I H 0.172901 0.545332 0.923602 0.087 Uiso 1 1 calc R U . . .
C7I C 0.16604(14) 0.60236(12) 0.93388(14) 0.0879(18) Uani 1 1 d G U . . .
C8I C 0.13072(19) 0.63063(9) 0.94152(14) 0.096(2) Uani 1 1 d G U . . .
H8I H 0.142235 0.656263 0.944974 0.115 Uiso 1 1 calc R U . . .
C9I C 0.07837(17) 0.62098(11) 0.94405(13) 0.089(2) Uani 1 1 d G U . . .
H9I H 0.054484 0.640102 0.949223 0.106 Uiso 1 1 calc R U . . .
C10I C 0.06134(13) 0.58308(12) 0.93895(12) 0.0760(17) Uani 1 1 d G U . . .
H10I H 0.025941 0.576555 0.940661 0.091 Uiso 1 1 calc R U . . .
N3I N 0.38102(16) 0.43973(10) 0.93808(12) 0.0824(15) Uani 1 1 d G U . . .
C21I C 0.32800(14) 0.43018(11) 0.93782(13) 0.0794(18) Uani 1 1 d G U . . .
H21I H 0.301994 0.448943 0.932446 0.095 Uiso 1 1 calc R U . . .
C22I C 0.31343(14) 0.39289(12) 0.94552(14) 0.0824(17) Uani 1 1 d G U . . .
C23I C 0.35188(19) 0.36514(10) 0.95347(14) 0.093(2) Uani 1 1 d G U . . .
H23I H 0.342030 0.339919 0.958673 0.112 Uiso 1 1 calc R U . . .
C24I C 0.40490(17) 0.37469(12) 0.95373(14) 0.096(2) Uani 1 1 d G U . . .
H24I H 0.430904 0.355922 0.959108 0.115 Uiso 1 1 calc R U . . .
C25I C 0.41947(13) 0.41198(13) 0.94604(13) 0.0871(19) Uani 1 1 d G U . . .
H25I H 0.455323 0.418435 0.946212 0.105 Uiso 1 1 calc R U . . .
N4I N 0.13775(14) 0.47409(11) 0.94913(8) 0.0651(12) Uani 1 1 d G U . . .
C26I C 0.16427(16) 0.44209(11) 0.93894(8) 0.0691(15) Uani 1 1 d G U . . .
H26I H 0.152912 0.430591 0.919876 0.083 Uiso 1 1 calc R U . . .
C27I C 0.20758(16) 0.42711(11) 0.95694(10) 0.0716(15) Uani 1 1 d G U . . .
C28I C 0.22437(15) 0.44412(13) 0.98513(10) 0.0699(16) Uani 1 1 d G U . . .
H28I H 0.253654 0.433980 0.997302 0.084 Uiso 1 1 calc R U . . .
C29I C 0.19785(17) 0.47611(13) 0.99532(8) 0.0744(16) Uani 1 1 d G U . . .
H29I H 0.209210 0.487614 1.014379 0.089 Uiso 1 1 calc R U . . .
C30I C 0.15455(16) 0.49110(10) 0.97732(9) 0.0704(16) Uani 1 1 d G U . . .
H30I H 0.136616 0.512736 0.984205 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3900(8) 0.9951(5) 0.7011(4) 0.224(7) Uani 1 1 d D U . . .
H2A H 0.356138 1.001796 0.690212 0.335 Uiso 1 1 calc R U . . .
H2B H 0.396917 1.011720 0.718939 0.335 Uiso 1 1 calc R U . . .
H2C H 0.389314 0.968270 0.707696 0.335 Uiso 1 1 calc R U . . .
C1 C 0.4315(5) 1.0002(3) 0.6804(3) 0.206(5) Uani 1 1 d D U . . .
Zn3A Zn 0.24814(7) 1.00226(3) 0.95258(5) 0.1435(7) Uani 1 1 d . . . . .
Zn2A Zn 0.54614(8) 0.99178(6) 0.85712(7) 0.1930(10) Uani 1 1 d D . . . .
Zn1B Zn 0.43051(3) 0.49614(2) 0.57699(2) 0.0652(2) Uani 1 1 d . . . . .
Si1A Si 0.5698(2) 0.87469(13) 0.75320(17) 0.1971(19) Uani 1 1 d D U . . .
Si1B Si 0.3813(2) 1.09960(12) 0.87938(12) 0.1693(17) Uani 1 1 d . U . . .
Si1C Si 0.08204(16) 1.11221(9) 0.90353(9) 0.1318(11) Uani 1 1 d . U . . .
Si1G Si 0.53965(10) 0.60747(6) 0.66377(5) 0.0830(6) Uani 1 1 d . U . . .
Si1H Si 0.48536(12) 0.59961(7) 0.83323(5) 0.0908(7) Uani 1 1 d . U . . .
Si1I Si 0.23855(10) 0.61316(7) 0.93239(7) 0.0976(7) Uani 1 1 d . U . . .
O1A O 0.6296(5) 0.9889(3) 0.6363(3) 0.194(4) Uani 1 1 d . . . . .
O1B O 0.46806(19) 0.49817(15) 0.53558(11) 0.0779(13) Uani 1 1 d D . . . .
N1 N 0.4761(4) 0.9948(4) 0.6752(3) 0.220(5) Uani 1 1 d D U . . .
Zn2B Zn 0.59536(4) 0.48879(2) 0.75765(2) 0.0716(3) Uani 1 1 d . . . . .
Si2B Si 0.3724(2) 0.88849(11) 0.88542(17) 0.202(2) Uani 1 1 d D U . . .
Si2C Si 0.0937(2) 0.88282(10) 0.90837(10) 0.1560(14) Uani 1 1 d . U . . .
Si2G Si 0.53481(10) 0.37787(6) 0.65877(5) 0.0827(6) Uani 1 1 d . U . . .
Si2H Si 0.46936(12) 0.38941(7) 0.83190(7) 0.1044(8) Uani 1 1 d . U . . .
Si2I Si 0.24008(9) 0.38114(6) 0.94408(6) 0.0845(6) Uani 1 1 d . U . . .
O2A O 0.6198(5) 0.9872(4) 0.8899(3) 0.207(5) Uani 1 1 d . . . . .
O2B O 0.6786(2) 0.48247(15) 0.77044(12) 0.0791(13) Uani 1 1 d . . . . .
Zn3B Zn 0.40545(3) 0.49702(2) 0.92589(2) 0.0717(2) Uani 1 1 d . . . . .
Si3A Si 0.5776(3) 1.10496(12) 0.75899(12) 0.197(2) Uani 1 1 d D U . . .
O3A O 0.2601(4) 1.0078(3) 1.0047(3) 0.163(3) Uani 1 1 d . . . . .
O3B O 0.4577(2) 0.49884(18) 0.96757(13) 0.0921(16) Uani 1 1 d . . . . .
Zn1A Zn 0.55515(9) 0.99209(5) 0.65652(4) 0.1635(7) Uani 1 1 d D . . . .
N2 N 0.3888(3) 0.49417(17) 0.61976(14) 0.0735(15) Uani 1 1 d . U . . .
C3 C 0.3672(3) 0.4923(2) 0.64111(19) 0.0810(19) Uani 1 1 d . U . . .
C4 C 0.3394(4) 0.4889(4) 0.6687(2) 0.120(3) Uani 1 1 d . U . . .
H4D H 0.301923 0.492523 0.663259 0.180 Uiso 1 1 calc R U . . .
H4E H 0.352204 0.508608 0.683520 0.180 Uiso 1 1 calc R U . . .
H4F H 0.345645 0.463488 0.677773 0.180 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1026 0.0917 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1798 0.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1984 1.7649 '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
C15A C11A C12A 103.4(5) . . ?
C15A C11A Si3A 137.5(7) . . ?
C12A C11A Si3A 118.5(7) . . ?
C15A C11A H11A 92.5 . . ?
C12A C11A H11A 92.5 . . ?
Si3A C11A H11A 92.5 . . ?
C13A C12A C11A 103.0(5) . . ?
C13A C12A H12A 111.2 . . ?
C11A C12A H12A 111.2 . . ?
C13A C12A H12B 111.2 . . ?
C11A C12A H12B 111.2 . . ?
H12A C12A H12B 109.1 . . ?
C14A C13A C12A 110.1(5) . . ?
C14A C13A H13A 109.6 . . ?
C12A C13A H13A 109.6 . . ?
C14A C13A H13B 109.6 . . ?
C12A C13A H13B 109.6 . . ?
H13A C13A H13B 108.2 . . ?
C15A C14A C13A 100.8(7) . . ?
C15A C14A H14A 111.6 . . ?
C13A C14A H14A 111.6 . . ?
C15A C14A H14B 111.6 . . ?
C13A C14A H14B 111.6 . . ?
H14A C14A H14B 109.4 . . ?
C14A C15A C11A 103.9(6) . . ?
C14A C15A H15A 111.0 . . ?
C11A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C11A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
C20A C16A C17A 103.7(6) . . ?
C20A C16A H16A 111.0 . . ?
C17A C16A H16A 111.0 . . ?
C20A C16A H16B 111.0 . . ?
C17A C16A H16B 111.0 . . ?
H16A C16A H16B 109.0 . . ?
C18A C17A C16A 103.5(8) . . ?
C18A C17A H17A 111.1 . . ?
C16A C17A H17A 111.1 . . ?
C18A C17A H17B 111.1 . . ?
C16A C17A H17B 111.1 . . ?
H17A C17A H17B 109.0 . . ?
C19A C18A C17A 104.3(8) . . ?
C19A C18A H18A 110.9 . . ?
C17A C18A H18A 110.9 . . ?
C19A C18A H18B 110.9 . . ?
C17A C18A H18B 110.9 . . ?
H18A C18A H18B 108.9 . . ?
C18A C19A C20A 101.7(8) . . ?
C18A C19A H19A 111.4 . . ?
C20A C19A H19A 111.4 . . ?
C18A C19A H19B 111.4 . . ?
C20A C19A H19B 111.4 . . ?
H19A C19A H19B 109.3 . . ?
C19A C20A C16A 107.1(8) . . ?
C19A C20A Si3A 111.6(13) . . ?
C16A C20A Si3A 107.4(15) . . ?
C19A C20A H20A 110.2 . . ?
C16A C20A H20A 110.2 . . ?
Si3A C20A H20A 110.2 . . ?
C32A C31A C35A 105.0(7) . . ?
C32A C31A Si1A 128.7(15) . . ?
C35A C31A Si1A 104.8(12) . . ?
C32A C31A H31A 105.4 . . ?
C35A C31A H31A 105.4 . . ?
Si1A C31A H31A 105.4 . . ?
C33A C32A C31A 102.5(7) . . ?
C33A C32A H32A 111.3 . . ?
C31A C32A H32A 111.3 . . ?
C33A C32A H32B 111.3 . . ?
C31A C32A H32B 111.3 . . ?
H32A C32A H32B 109.2 . . ?
C34A C33A C32A 109.2(8) . . ?
C34A C33A H33A 109.8 . . ?
C32A C33A H33A 109.8 . . ?
C34A C33A H33B 109.8 . . ?
C32A C33A H33B 109.8 . . ?
H33A C33A H33B 108.3 . . ?
C35A C34A C33A 103.8(8) . . ?
C35A C34A H34A 111.0 . . ?
C33A C34A H34A 111.0 . . ?
C35A C34A H34B 111.0 . . ?
C33A C34A H34B 111.0 . . ?
H34A C34A H34B 109.0 . . ?
C34A C35A C31A 109.5(7) . . ?
C34A C35A H35A 109.8 . . ?
C31A C35A H35A 109.8 . . ?
C34A C35A H35B 109.8 . . ?
C31A C35A H35B 109.8 . . ?
H35A C35A H35B 108.2 . . ?
C37A C36A C40A 104.5(7) . . ?
C37A C36A Si1A 126.4(10) . . ?
C40A C36A Si1A 127.2(11) . . ?
C37A C36A H36A 94.4 . . ?
C40A C36A H36A 94.4 . . ?
Si1A C36A H36A 94.4 . . ?
C38A C37A C36A 102.3(6) . . ?
C38A C37A H37A 111.3 . . ?
C36A C37A H37A 111.3 . . ?
C38A C37A H37B 111.3 . . ?
C36A C37A H37B 111.3 . . ?
H37A C37A H37B 109.2 . . ?
C37A C38A C39A 108.7(8) . . ?
C37A C38A H38A 109.9 . . ?
C39A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
C39A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
C38A C39A C40A 97.5(8) . . ?
C38A C39A H39A 112.3 . . ?
C40A C39A H39A 112.3 . . ?
C38A C39A H39B 112.3 . . ?
C40A C39A H39B 112.3 . . ?
H39A C39A H39B 109.9 . . ?
C39A C40A C36A 102.6(8) . . ?
C39A C40A H40A 111.2 . . ?
C36A C40A H40A 111.2 . . ?
C39A C40A H40B 111.2 . . ?
C36A C40A H40B 111.2 . . ?
H40A C40A H40B 109.2 . . ?
C12B C11B C15B 98.7(8) . . ?
C12B C11B Si1B 113.8(12) . . ?
C15B C11B Si1B 112.8(13) . . ?
C12B C11B H11B 110.4 . . ?
C15B C11B H11B 110.4 . . ?
Si1B C11B H11B 110.4 . . ?
C13B C12B C11B 102.2(7) . . ?
C13B C12B H12C 111.3 . . ?
C11B C12B H12C 111.3 . . ?
C13B C12B H12D 111.3 . . ?
C11B C12B H12D 111.3 . . ?
H12C C12B H12D 109.2 . . ?
C14B C13B C12B 109.7(7) . . ?
C14B C13B H13C 109.7 . . ?
C12B C13B H13C 109.7 . . ?
C14B C13B H13D 109.7 . . ?
C12B C13B H13D 109.7 . . ?
H13C C13B H13D 108.2 . . ?
C13B C14B C15B 102.3(8) . . ?
C13B C14B H14C 111.3 . . ?
C15B C14B H14C 111.3 . . ?
C13B C14B H14D 111.3 . . ?
C15B C14B H14D 111.3 . . ?
H14C C14B H14D 109.2 . . ?
C14B C15B C11B 102.1(8) . . ?
C14B C15B H15C 111.4 . . ?
C11B C15B H15C 111.4 . . ?
C14B C15B H15D 111.4 . . ?
C11B C15B H15D 111.4 . . ?
H15C C15B H15D 109.2 . . ?
C20B C16B C17B 104.3(7) . . ?
C20B C16B Si1B 127.2(11) . . ?
C17B C16B Si1B 111.9(10) . . ?
C20B C16B H16C 103.6 . . ?
C17B C16B H16C 103.6 . . ?
Si1B C16B H16C 103.6 . . ?
C18B C17B C16B 103.3(7) . . ?
C18B C17B H17C 111.1 . . ?
C16B C17B H17C 111.1 . . ?
C18B C17B H17D 111.1 . . ?
C16B C17B H17D 111.1 . . ?
H17C C17B H17D 109.1 . . ?
C19B C18B C17B 109.3(7) . . ?
C19B C18B H18C 109.8 . . ?
C17B C18B H18C 109.8 . . ?
C19B C18B H18D 109.8 . . ?
C17B C18B H18D 109.8 . . ?
H18C C18B H18D 108.3 . . ?
C20B C19B C18B 106.4(7) . . ?
C20B C19B H19C 110.5 . . ?
C18B C19B H19C 110.5 . . ?
C20B C19B H19D 110.5 . . ?
C18B C19B H19D 110.5 . . ?
H19C C19B H19D 108.6 . . ?
C19B C20B C16B 108.6(7) . . ?
C19B C20B H20B 110.0 . . ?
C16B C20B H20B 110.0 . . ?
C19B C20B H20C 110.0 . . ?
C16B C20B H20C 110.0 . . ?
H20B C20B H20C 108.4 . . ?
C35B C31B C32B 103.2(7) . . ?
C35B C31B Si2B 114.1(11) . . ?
C32B C31B Si2B 131.9(11) . . ?
C35B C31B H31C 100.8 . . ?
C32B C31B H31C 100.8 . . ?
Si2B C31B H31C 100.8 . . ?
C33B C32B C31B 102.4(7) . . ?
C33B C32B H32C 111.3 . . ?
C31B C32B H32C 111.3 . . ?
C33B C32B H32D 111.3 . . ?
C31B C32B H32D 111.3 . . ?
H32C C32B H32D 109.2 . . ?
C34B C33B C32B 109.9(7) . . ?
C34B C33B H33C 109.7 . . ?
C32B C33B H33C 109.7 . . ?
C34B C33B H33D 109.7 . . ?
C32B C33B H33D 109.7 . . ?
H33C C33B H33D 108.2 . . ?
C33B C34B C35B 105.9(7) . . ?
C33B C34B H34C 110.6 . . ?
C35B C34B H34C 110.6 . . ?
C33B C34B H34D 110.6 . . ?
C35B C34B H34D 110.6 . . ?
H34C C34B H34D 108.7 . . ?
C34B C35B C31B 108.5(7) . . ?
C34B C35B H35C 110.0 . . ?
C31B C35B H35C 110.0 . . ?
C34B C35B H35D 110.0 . . ?
C31B C35B H35D 110.0 . . ?
H35C C35B H35D 108.4 . . ?
C40B C36B C37B 103.2(7) . . ?
C40B C36B Si2B 117.0(13) . . ?
C37B C36B Si2B 111.3(10) . . ?
C40B C36B H36B 108.3 . . ?
C37B C36B H36B 108.3 . . ?
Si2B C36B H36B 108.3 . . ?
C38B C37B C36B 100.8(7) . . ?
C38B C37B H37C 111.6 . . ?
C36B C37B H37C 111.6 . . ?
C38B C37B H37D 111.6 . . ?
C36B C37B H37D 111.6 . . ?
H37C C37B H37D 109.4 . . ?
C39B C38B C37B 109.0(8) . . ?
C39B C38B H38C 109.9 . . ?
C37B C38B H38C 109.9 . . ?
C39B C38B H38D 109.9 . . ?
C37B C38B H38D 109.9 . . ?
H38C C38B H38D 108.3 . . ?
C40B C39B C38B 104.9(7) . . ?
C40B C39B H39C 110.8 . . ?
C38B C39B H39C 110.8 . . ?
C40B C39B H39D 110.8 . . ?
C38B C39B H39D 110.8 . . ?
H39C C39B H39D 108.8 . . ?
C39B C40B C36B 108.7(7) . . ?
C39B C40B H40C 110.0 . . ?
C36B C40B H40C 109.9 . . ?
C39B C40B H40D 109.9 . . ?
C36B C40B H40D 109.9 . . ?
H40C C40B H40D 108.3 . . ?
C15C C11C C12C 104.4(6) . . ?
C15C C11C Si1C 109.4(9) . . ?
C12C C11C Si1C 120.6(10) . . ?
C15C C11C H11C 107.3 . . ?
C12C C11C H11C 107.3 . . ?
Si1C C11C H11C 107.3 . . ?
C13C C12C C11C 103.9(6) . . ?
C13C C12C H12E 111.0 . . ?
C11C C12C H12E 111.0 . . ?
C13C C12C H12F 111.0 . . ?
C11C C12C H12F 111.0 . . ?
H12E C12C H12F 109.0 . . ?
C14C C13C C12C 109.1(7) . . ?
C14C C13C H13E 109.9 . . ?
C12C C13C H13E 109.9 . . ?
C14C C13C H13F 109.9 . . ?
C12C C13C H13F 109.9 . . ?
H13E C13C H13F 108.3 . . ?
C15C C14C C13C 101.3(8) . . ?
C15C C14C H14E 111.5 . . ?
C13C C14C H14E 111.5 . . ?
C15C C14C H14F 111.5 . . ?
C13C C14C H14F 111.5 . . ?
H14E C14C H14F 109.3 . . ?
C14C C15C C11C 106.0(7) . . ?
C14C C15C H15E 110.5 . . ?
C11C C15C H15E 110.5 . . ?
C14C C15C H15F 110.5 . . ?
C11C C15C H15F 110.5 . . ?
H15E C15C H15F 108.7 . . ?
C20C C16C C17C 105.1(6) . . ?
C20C C16C Si1C 114.3(10) . . ?
C17C C16C Si1C 117.5(10) . . ?
C20C C16C H16D 106.4 . . ?
C17C C16C H16D 106.4 . . ?
Si1C C16C H16D 106.4 . . ?
C18C C17C C16C 102.0(7) . . ?
C18C C17C H17E 111.4 . . ?
C16C C17C H17E 111.4 . . ?
C18C C17C H17F 111.4 . . ?
C16C C17C H17F 111.4 . . ?
H17E C17C H17F 109.2 . . ?
C19C C18C C17C 105.9(8) . . ?
C19C C18C H18E 110.6 . . ?
C17C C18C H18E 110.6 . . ?
C19C C18C H18F 110.6 . . ?
C17C C18C H18F 110.6 . . ?
H18E C18C H18F 108.7 . . ?
C20C C19C C18C 101.7(8) . . ?
C20C C19C H19E 111.4 . . ?
C18C C19C H19E 111.4 . . ?
C20C C19C H19F 111.4 . . ?
C18C C19C H19F 111.4 . . ?
H19E C19C H19F 109.3 . . ?
C19C C20C C16C 107.5(7) . . ?
C19C C20C H20D 110.2 . . ?
C16C C20C H20D 110.2 . . ?
C19C C20C H20E 110.2 . . ?
C16C C20C H20E 110.2 . . ?
H20D C20C H20E 108.5 . . ?
C35C C31C C32C 102.6(7) . . ?
C35C C31C Si2C 121.5(10) . . ?
C32C C31C Si2C 128.3(10) . . ?
C35C C31C H31D 99.1 . . ?
C32C C31C H31D 99.1 . . ?
Si2C C31C H31D 99.1 . . ?
C33C C32C C31C 98.5(7) . . ?
C33C C32C H32E 112.1 . . ?
C31C C32C H32E 112.1 . . ?
C33C C32C H32F 112.1 . . ?
C31C C32C H32F 112.1 . . ?
H32E C32C H32F 109.7 . . ?
C34C C33C C32C 108.3(7) . . ?
C34C C33C H33E 110.0 . . ?
C32C C33C H33E 110.0 . . ?
C34C C33C H33F 110.0 . . ?
C32C C33C H33F 110.0 . . ?
H33E C33C H33F 108.4 . . ?
C35C C34C C33C 104.0(7) . . ?
C35C C34C H34E 110.9 . . ?
C33C C34C H34E 110.9 . . ?
C35C C34C H34F 110.9 . . ?
C33C C34C H34F 110.9 . . ?
H34E C34C H34F 109.0 . . ?
C34C C35C C31C 107.6(7) . . ?
C34C C35C H35E 110.2 . . ?
C31C C35C H35E 110.2 . . ?
C34C C35C H35F 110.2 . . ?
C31C C35C H35F 110.2 . . ?
H35E C35C H35F 108.5 . . ?
C40C C36C C37C 103.9(7) . . ?
C40C C36C Si2C 113.8(10) . . ?
C37C C36C Si2C 112.7(10) . . ?
C40C C36C H36C 108.7 . . ?
C37C C36C H36C 108.7 . . ?
Si2C C36C H36C 108.7 . . ?
C38C C37C C36C 104.8(7) . . ?
C38C C37C H37E 110.8 . . ?
C36C C37C H37E 110.8 . . ?
C38C C37C H37F 110.8 . . ?
C36C C37C H37F 110.8 . . ?
H37E C37C H37F 108.9 . . ?
C39C C38C C37C 111.7(7) . . ?
C39C C38C H38E 109.3 . . ?
C37C C38C H38E 109.3 . . ?
C39C C38C H38F 109.3 . . ?
C37C C38C H38F 109.3 . . ?
H38E C38C H38F 108.0 . . ?
C38C C39C C40C 104.4(7) . . ?
C38C C39C H39E 110.9 . . ?
C40C C39C H39E 110.9 . . ?
C38C C39C H39F 110.9 . . ?
C40C C39C H39F 110.9 . . ?
H39E C39C H39F 108.9 . . ?
C39C C40C C36C 107.8(7) . . ?
C39C C40C H40E 110.1 . . ?
C36C C40C H40E 110.1 . . ?
C39C C40C H40F 110.1 . . ?
C36C C40C H40F 110.1 . . ?
H40E C40C H40F 108.5 . . ?
C12G C11G C15G 103.1(6) . . ?
C12G C11G Si1G 123.2(9) . . ?
C15G C11G Si1G 108.7(7) . . ?
C12G C11G H11G 107.0 . . ?
C15G C11G H11G 107.0 . . ?
Si1G C11G H11G 107.0 . . ?
C13G C12G C11G 105.3(6) . . ?
C13G C12G H12G 110.7 . . ?
C11G C12G H12G 110.7 . . ?
C13G C12G H12H 110.7 . . ?
C11G C12G H12H 110.7 . . ?
H12G C12G H12H 108.8 . . ?
C14G C13G C12G 108.9(7) . . ?
C14G C13G H13G 109.9 . . ?
C12G C13G H13G 109.9 . . ?
C14G C13G H13H 109.9 . . ?
C12G C13G H13H 109.9 . . ?
H13G C13G H13H 108.3 . . ?
C15G C14G C13G 100.7(7) . . ?
C15G C14G H14G 111.6 . . ?
C13G C14G H14G 111.6 . . ?
C15G C14G H14H 111.6 . . ?
C13G C14G H14H 111.6 . . ?
H14G C14G H14H 109.4 . . ?
C14G C15G C11G 105.9(7) . . ?
C14G C15G H15G 110.6 . . ?
C11G C15G H15G 110.6 . . ?
C14G C15G H15H 110.6 . . ?
C11G C15G H15H 110.6 . . ?
H15G C15G H15H 108.7 . . ?
C17G C16G C20G 104.4(6) . . ?
C17G C16G Si1G 116.9(7) . . ?
C20G C16G Si1G 115.8(6) . . ?
C17G C16G H16G 106.4 . . ?
C20G C16G H16G 106.4 . . ?
Si1G C16G H16G 106.4 . . ?
C18G C17G C16G 104.8(6) . . ?
C18G C17G H17G 110.8 . . ?
C16G C17G H17G 110.8 . . ?
C18G C17G H17H 110.8 . . ?
C16G C17G H17H 110.8 . . ?
H17G C17G H17H 108.9 . . ?
C19G C18G C17G 110.1(7) . . ?
C19G C18G H18G 109.6 . . ?
C17G C18G H18G 109.6 . . ?
C19G C18G H18H 109.6 . . ?
C17G C18G H18H 109.6 . . ?
H18G C18G H18H 108.2 . . ?
C20G C19G C18G 104.1(7) . . ?
C20G C19G H19G 110.9 . . ?
C18G C19G H19G 110.9 . . ?
C20G C19G H19H 110.9 . . ?
C18G C19G H19H 110.9 . . ?
H19G C19G H19H 108.9 . . ?
C19G C20G C16G 106.8(6) . . ?
C19G C20G H20F 110.4 . . ?
C16G C20G H20F 110.4 . . ?
C19G C20G H20G 110.4 . . ?
C16G C20G H20G 110.4 . . ?
H20F C20G H20G 108.6 . . ?
C35G C31G C32G 105.3(6) . . ?
C35G C31G Si2G 116.0(8) . . ?
C32G C31G Si2G 110.9(7) . . ?
C35G C31G H31G 108.1 . . ?
C32G C31G H31G 108.1 . . ?
Si2G C31G H31G 108.1 . . ?
C33G C32G C31G 100.6(6) . . ?
C33G C32G H32G 111.7 . . ?
C31G C32G H32G 111.7 . . ?
C33G C32G H32H 111.7 . . ?
C31G C32G H32H 111.7 . . ?
H32G C32G H32H 109.4 . . ?
C34G C33G C32G 106.5(8) . . ?
C34G C33G H33G 110.4 . . ?
C32G C33G H33G 110.4 . . ?
C34G C33G H33H 110.4 . . ?
C32G C33G H33H 110.4 . . ?
H33G C33G H33H 108.6 . . ?
C35G C34G C33G 101.7(7) . . ?
C35G C34G H34G 111.4 . . ?
C33G C34G H34G 111.4 . . ?
C35G C34G H34H 111.4 . . ?
C33G C34G H34H 111.4 . . ?
H34G C34G H34H 109.3 . . ?
C34G C35G C31G 108.5(6) . . ?
C34G C35G H35G 110.0 . . ?
C31G C35G H35G 110.0 . . ?
C34G C35G H35H 110.0 . . ?
C31G C35G H35H 110.0 . . ?
H35G C35G H35H 108.4 . . ?
C40G C36G C37G 105.1(6) . . ?
C40G C36G Si2G 115.7(6) . . ?
C37G C36G Si2G 112.8(6) . . ?
C40G C36G H36G 107.6 . . ?
C37G C36G H36G 107.6 . . ?
Si2G C36G H36G 107.6 . . ?
C38G C37G C36G 102.1(6) . . ?
C38G C37G H37G 111.3 . . ?
C36G C37G H37G 111.3 . . ?
C38G C37G H37H 111.3 . . ?
C36G C37G H37H 111.3 . . ?
H37G C37G H37H 109.2 . . ?
C39G C38G C37G 108.3(7) . . ?
C39G C38G H38G 110.0 . . ?
C37G C38G H38G 110.0 . . ?
C39G C38G H38H 110.0 . . ?
C37G C38G H38H 110.0 . . ?
H38G C38G H38H 108.4 . . ?
C40G C39G C38G 104.6(7) . . ?
C40G C39G H39G 110.8 . . ?
C38G C39G H39G 110.8 . . ?
C40G C39G H39H 110.8 . . ?
C38G C39G H39H 110.8 . . ?
H39G C39G H39H 108.9 . . ?
C39G C40G C36G 108.8(6) . . ?
C39G C40G H40G 109.9 . . ?
C36G C40G H40G 109.9 . . ?
C39G C40G H40H 109.9 . . ?
C36G C40G H40H 109.9 . . ?
H40G C40G H40H 108.3 . . ?
C15H C11H C12H 101.4(6) . . ?
C15H C11H Si1H 119.2(7) . . ?
C12H C11H Si1H 117.2(6) . . ?
C15H C11H H11H 106.0 . . ?
C12H C11H H11H 106.0 . . ?
Si1H C11H H11H 106.0 . . ?
C13H C12H C11H 103.6(6) . . ?
C13H C12H H12I 111.0 . . ?
C11H C12H H12I 111.0 . . ?
C13H C12H H12J 111.0 . . ?
C11H C12H H12J 111.0 . . ?
H12I C12H H12J 109.0 . . ?
C14H C13H C12H 110.4(6) . . ?
C14H C13H H13I 109.6 . . ?
C12H C13H H13I 109.6 . . ?
C14H C13H H13J 109.6 . . ?
C12H C13H H13J 109.6 . . ?
H13I C13H H13J 108.1 . . ?
C15H C14H C13H 104.6(6) . . ?
C15H C14H H14I 110.8 . . ?
C13H C14H H14I 110.8 . . ?
C15H C14H H14J 110.8 . . ?
C13H C14H H14J 110.8 . . ?
H14I C14H H14J 108.9 . . ?
C14H C15H C11H 107.5(6) . . ?
C14H C15H H15I 110.2 . . ?
C11H C15H H15I 110.2 . . ?
C14H C15H H15J 110.2 . . ?
C11H C15H H15J 110.2 . . ?
H15I C15H H15J 108.5 . . ?
C20H C16H C17H 104.9(6) . . ?
C20H C16H Si1H 115.2(7) . . ?
C17H C16H Si1H 115.5(7) . . ?
C20H C16H H16H 106.9 . . ?
C17H C16H H16H 106.9 . . ?
Si1H C16H H16H 106.9 . . ?
C18H C17H C16H 104.8(6) . . ?
C18H C17H H17I 110.8 . . ?
C16H C17H H17I 110.8 . . ?
C18H C17H H17J 110.8 . . ?
C16H C17H H17J 110.8 . . ?
H17I C17H H17J 108.9 . . ?
C19H C18H C17H 110.8(7) . . ?
C19H C18H H18I 109.5 . . ?
C17H C18H H18I 109.5 . . ?
C19H C18H H18J 109.5 . . ?
C17H C18H H18J 109.5 . . ?
H18I C18H H18J 108.1 . . ?
C18H C19H C20H 106.6(7) . . ?
C18H C19H H19I 110.4 . . ?
C20H C19H H19I 110.4 . . ?
C18H C19H H19J 110.4 . . ?
C20H C19H H19J 110.4 . . ?
H19I C19H H19J 108.6 . . ?
C19H C20H C16H 109.4(6) . . ?
C19H C20H H20H 109.8 . . ?
C16H C20H H20H 109.8 . . ?
C19H C20H H20I 109.8 . . ?
C16H C20H H20I 109.8 . . ?
H20H C20H H20I 108.2 . . ?
C32H C31H C35H 103.7(6) . . ?
C32H C31H Si2H 120.5(7) . . ?
C35H C31H Si2H 117.5(7) . . ?
C32H C31H H31H 104.5 . . ?
C35H C31H H31H 104.5 . . ?
Si2H C31H H31H 104.5 . . ?
C33H C32H C31H 102.0(7) . . ?
C33H C32H H32I 111.4 . . ?
C31H C32H H32I 111.4 . . ?
C33H C32H H32J 111.4 . . ?
C31H C32H H32J 111.4 . . ?
H32I C32H H32J 109.2 . . ?
C34H C33H C32H 109.0(7) . . ?
C34H C33H H33I 109.9 . . ?
C32H C33H H33I 109.9 . . ?
C34H C33H H33J 109.9 . . ?
C32H C33H H33J 109.9 . . ?
H33I C33H H33J 108.3 . . ?
C35H C34H C33H 106.2(7) . . ?
C35H C34H H34I 110.5 . . ?
C33H C34H H34I 110.5 . . ?
C35H C34H H34J 110.5 . . ?
C33H C34H H34J 110.5 . . ?
H34I C34H H34J 108.7 . . ?
C34H C35H C31H 107.8(6) . . ?
C34H C35H H35I 110.2 . . ?
C31H C35H H35I 110.2 . . ?
C34H C35H H35J 110.2 . . ?
C31H C35H H35J 110.2 . . ?
H35I C35H H35J 108.5 . . ?
C40H C36H C37H 102.3(7) . . ?
C40H C36H Si2H 116.2(8) . . ?
C37H C36H Si2H 111.4(7) . . ?
C40H C36H H36H 108.9 . . ?
C37H C36H H36H 108.9 . . ?
Si2H C36H H36H 108.9 . . ?
C38H C37H C36H 101.8(6) . . ?
C38H C37H H37I 111.4 . . ?
C36H C37H H37I 111.4 . . ?
C38H C37H H37J 111.4 . . ?
C36H C37H H37J 111.4 . . ?
H37I C37H H37J 109.3 . . ?
C39H C38H C37H 112.1(7) . . ?
C39H C38H H38I 109.2 . . ?
C37H C38H H38I 109.2 . . ?
C39H C38H H38J 109.2 . . ?
C37H C38H H38J 109.2 . . ?
H38I C38H H38J 107.9 . . ?
C38H C39H C40H 103.9(7) . . ?
C38H C39H H39I 111.0 . . ?
C40H C39H H39I 111.0 . . ?
C38H C39H H39J 111.0 . . ?
C40H C39H H39J 111.0 . . ?
H39I C39H H39J 109.0 . . ?
C39H C40H C36H 108.2(7) . . ?
C39H C40H H40I 110.1 . . ?
C36H C40H H40I 110.1 . . ?
C39H C40H H40J 110.1 . . ?
C36H C40H H40J 110.1 . . ?
H40I C40H H40J 108.4 . . ?
C12I C11I C15I 102.0(7) . . ?
C12I C11I Si1I 118.3(8) . . ?
C15I C11I Si1I 122.3(8) . . ?
C12I C11I H11I 104.0 . . ?
C15I C11I H11I 104.0 . . ?
Si1I C11I H11I 104.0 . . ?
C13I C12I C11I 103.4(6) . . ?
C13I C12I H12K 111.1 . . ?
C11I C12I H12K 111.1 . . ?
C13I C12I H12L 111.1 . . ?
C11I C12I H12L 111.1 . . ?
H12K C12I H12L 109.0 . . ?
C14I C13I C12I 111.0(7) . . ?
C14I C13I H13K 109.4 . . ?
C12I C13I H13K 109.4 . . ?
C14I C13I H13L 109.4 . . ?
C12I C13I H13L 109.4 . . ?
H13K C13I H13L 108.0 . . ?
C15I C14I C13I 104.2(7) . . ?
C15I C14I H14K 110.9 . . ?
C13I C14I H14K 110.9 . . ?
C15I C14I H14L 110.9 . . ?
C13I C14I H14L 110.9 . . ?
H14K C14I H14L 108.9 . . ?
C14I C15I C11I 106.7(7) . . ?
C14I C15I H15K 110.4 . . ?
C11I C15I H15K 110.4 . . ?
C14I C15I H15L 110.4 . . ?
C11I C15I H15L 110.4 . . ?
H15K C15I H15L 108.6 . . ?
C20I C16I C17I 101.7(6) . . ?
C20I C16I Si1I 116.2(7) . . ?
C17I C16I Si1I 112.8(7) . . ?
C20I C16I H16I 108.6 . . ?
C17I C16I H16I 108.6 . . ?
Si1I C16I H16I 108.6 . . ?
C18I C17I C16I 99.9(6) . . ?
C18I C17I H17K 111.8 . . ?
C16I C17I H17K 111.8 . . ?
C18I C17I H17L 111.8 . . ?
C16I C17I H17L 111.8 . . ?
H17K C17I H17L 109.5 . . ?
C19I C18I C17I 110.7(7) . . ?
C19I C18I H18K 109.5 . . ?
C17I C18I H18K 109.5 . . ?
C19I C18I H18L 109.5 . . ?
C17I C18I H18L 109.5 . . ?
H18K C18I H18L 108.1 . . ?
C20I C19I C18I 104.4(6) . . ?
C20I C19I H19K 110.9 . . ?
C18I C19I H19K 110.9 . . ?
C20I C19I H19L 110.9 . . ?
C18I C19I H19L 110.9 . . ?
H19K C19I H19L 108.9 . . ?
C19I C20I C16I 107.2(7) . . ?
C19I C20I H20J 110.3 . . ?
C16I C20I H20J 110.3 . . ?
C19I C20I H20K 110.3 . . ?
C16I C20I H20K 110.3 . . ?
H20J C20I H20K 108.5 . . ?
C35I C31I C32I 105.7(6) . . ?
C35I C31I Si2I 110.6(7) . . ?
C32I C31I Si2I 119.6(8) . . ?
C35I C31I H31I 106.7 . . ?
C32I C31I H31I 106.7 . . ?
Si2I C31I H31I 106.7 . . ?
C33I C32I C31I 105.2(6) . . ?
C33I C32I H32K 110.7 . . ?
C31I C32I H32K 110.7 . . ?
C33I C32I H32L 110.7 . . ?
C31I C32I H32L 110.7 . . ?
H32K C32I H32L 108.8 . . ?
C34I C33I C32I 110.6(6) . . ?
C34I C33I H33K 109.5 . . ?
C32I C33I H33K 109.5 . . ?
C34I C33I H33L 109.5 . . ?
C32I C33I H33L 109.5 . . ?
H33K C33I H33L 108.1 . . ?
C35I C34I C33I 107.0(7) . . ?
C35I C34I H34K 110.3 . . ?
C33I C34I H34K 110.3 . . ?
C35I C34I H34L 110.3 . . ?
C33I C34I H34L 110.3 . . ?
H34K C34I H34L 108.6 . . ?
C34I C35I C31I 108.0(6) . . ?
C34I C35I H35K 110.1 . . ?
C31I C35I H35K 110.1 . . ?
C34I C35I H35L 110.1 . . ?
C31I C35I H35L 110.1 . . ?
H35K C35I H35L 108.4 . . ?
C40I C36I C37I 104.3(6) . . ?
C40I C36I Si2I 114.2(6) . . ?
C37I C36I Si2I 119.5(6) . . ?
C40I C36I H36I 106.0 . . ?
C37I C36I H36I 106.0 . . ?
Si2I C36I H36I 106.0 . . ?
C38I C37I C36I 105.6(6) . . ?
C38I C37I H37K 110.6 . . ?
C36I C37I H37K 110.6 . . ?
C38I C37I H37L 110.6 . . ?
C36I C37I H37L 110.6 . . ?
H37K C37I H37L 108.7 . . ?
C39I C38I C37I 111.1(6) . . ?
C39I C38I H38K 109.4 . . ?
C37I C38I H38K 109.4 . . ?
C39I C38I H38L 109.4 . . ?
C37I C38I H38L 109.4 . . ?
H38K C38I H38L 108.0 . . ?
C38I C39I C40I 106.2(6) . . ?
C38I C39I H39K 110.5 . . ?
C40I C39I H39K 110.5 . . ?
C38I C39I H39L 110.5 . . ?
C40I C39I H39L 110.5 . . ?
H39K C39I H39L 108.7 . . ?
C39I C40I C36I 108.2(6) . . ?
C39I C40I H40K 110.1 . . ?
C36I C40I H40K 110.1 . . ?
C39I C40I H40L 110.1 . . ?
C36I C40I H40L 110.1 . . ?
H40K C40I H40L 108.4 . . ?
O3 Cl1 O1 113.9(6) . . ?
O3 Cl1 O2 112.3(6) . . ?
O1 Cl1 O2 112.7(6) . . ?
O3 Cl1 O4 106.8(5) . . ?
O1 Cl1 O4 106.3(6) . . ?
O2 Cl1 O4 104.1(5) . . ?
Cl1 O1 Zn2A 140.9(8) . . ?
O3R Cl1R O1R 114.8(9) . . ?
O3R Cl1R O2R 114.5(9) . . ?
O1R Cl1R O2R 104.1(8) . . ?
O3R Cl1R O4R 113.7(8) . . ?
O1R Cl1R O4R 107.1(8) . . ?
O2R Cl1R O4R 101.3(8) . . ?
Cl1R O1R Zn2A 137.3(9) . . ?
O7 Cl2 O5 114.8(8) . . ?
O7 Cl2 O6 114.0(8) . . ?
O5 Cl2 O6 114.1(7) . . ?
O7 Cl2 O8 107.4(8) . . ?
O5 Cl2 O8 105.0(7) . . ?
O6 Cl2 O8 99.7(7) . . ?
Cl2 O5 Zn3A 156.0(7) . . ?
O11 Cl3 O9 119.7(5) . . ?
O11 Cl3 O10 119.2(5) . . ?
O9 Cl3 O10 110.5(4) . . ?
O11 Cl3 O12 103.7(6) . . ?
O9 Cl3 O12 99.9(5) . . ?
O10 Cl3 O12 99.0(5) . . ?
Cl3 O9 Zn2B 154.0(4) . . ?
O15 Cl4 O13 112.1(4) . . ?
O15 Cl4 O14 113.0(4) . . ?
O13 Cl4 O14 110.5(4) . . ?
O15 Cl4 O16 110.1(4) . . ?
O13 Cl4 O16 105.7(4) . . ?
O14 Cl4 O16 104.9(4) . . ?
Cl4 O13 Zn3B 138.5(4) . . ?
O19 Cl5 O17 115.7(8) . . ?
O19 Cl5 O18 113.9(8) . . ?
O17 Cl5 O18 105.1(7) . . ?
O19 Cl5 O20 110.4(8) . . ?
O17 Cl5 O20 110.3(7) . . ?
O18 Cl5 O20 100.4(8) . . ?
O23 Cl6 O21 114.9(8) . . ?
O23 Cl6 O22 115.6(5) . . ?
O21 Cl6 O22 114.8(6) . . ?
O23 Cl6 O24 105.1(6) . . ?
O21 Cl6 O24 102.0(6) . . ?
O22 Cl6 O24 101.8(6) . . ?
O27 Cl7 O25 121.2(7) . . ?
O27 Cl7 O26 116.5(7) . . ?
O25 Cl7 O26 111.8(6) . . ?
O27 Cl7 O28 103.9(7) . . ?
O25 Cl7 O28 103.1(8) . . ?
O26 Cl7 O28 95.2(7) . . ?
O31 Cl8 O29 115.9(8) . . ?
O31 Cl8 O30 114.4(9) . . ?
O29 Cl8 O30 108.9(7) . . ?
O31 Cl8 O32 107.5(8) . . ?
O29 Cl8 O32 109.6(8) . . ?
O30 Cl8 O32 99.3(7) . . ?
O35 Cl9 O33 116.8(8) . . ?
O35 Cl9 O34 114.1(7) . . ?
O33 Cl9 O34 114.1(8) . . ?
O35 Cl9 O36 105.0(8) . . ?
O33 Cl9 O36 104.1(8) . . ?
O34 Cl9 O36 100.1(8) . . ?
O39 Cl10 O37 116.6(10) . . ?
O39 Cl10 O38 114.7(9) . . ?
O37 Cl10 O38 110.1(9) . . ?
O39 Cl10 O40 104.7(9) . . ?
O37 Cl10 O40 106.7(8) . . ?
O38 Cl10 O40 102.5(8) . . ?
O43 Cl11 O41 115.0(7) . . ?
O43 Cl11 O42 113.4(8) . . ?
O41 Cl11 O42 112.4(7) . . ?
O43 Cl11 O44 107.9(9) . . ?
O41 Cl11 O44 109.3(7) . . ?
O42 Cl11 O44 97.1(6) . . ?
O47 Cl12 O45 116.8(8) . . ?
O47 Cl12 O46 114.3(9) . . ?
O45 Cl12 O46 104.5(8) . . ?
O47 Cl12 O48 112.1(9) . . ?
O45 Cl12 O48 105.2(8) . . ?
O46 Cl12 O48 102.6(8) . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Zn1A 120.9(6) . . ?
C5A N1A Zn1A 119.0(6) . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
N1A C1A H1A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A Si3A 130.1(7) . . ?
C3A C2A Si3A 109.4(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 Zn2A 121.6(5) . . ?
C10A N2A Zn2A 118.4(5) . . ?
C7A C6A N2A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
N2A C6A H6A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A Si3A 119.0(5) . . ?
C8A C7A Si3A 120.9(5) . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A 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 Zn1A 122.5(7) . . ?
C25A N3A Zn1A 117.5(7) . . ?
N3A C21A C22A 120.0 . . ?
N3A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A Si1A 124.9(7) . . ?
C21A C22A Si1A 115.0(7) . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A 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 Zn2A 121.8(5) . . ?
C30A N4A Zn2A 118.2(5) . . ?
C27A C26A N4A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
N4A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A Si1A 115.8(6) . . ?
C26A C27A Si1A 124.2(6) . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A 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 Zn2A 117.3(5) . . ?
C5B N1B Zn2A 122.4(5) . . ?
C2B C1B N1B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
N1B C1B H1B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B Si1B 109.5(6) . . ?
C3B C2B Si1B 130.3(6) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B 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 Zn3A 116.1(5) . . ?
C10B N2B Zn3A 123.6(4) . . ?
C7B C6B N2B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
N2B C6B H6B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B Si1B 120.5(5) . . ?
C6B C7B Si1B 119.3(5) . . ?
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 Zn2A 117.5(4) . . ?
C25B N3B Zn2A 121.4(4) . . ?
C22B C21B N3B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
N3B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B Si2B 117.2(5) . . ?
C23B C22B Si2B 122.8(5) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B 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 Zn3A 125.2(7) . . ?
C30B N4B Zn3A 114.4(7) . . ?
N4B C26B C27B 120.0 . . ?
N4B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B Si2B 123.5(7) . . ?
C26B C27B Si2B 116.5(7) . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B 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 Zn3A 121.3(3) . . ?
C5C N1C Zn3A 118.7(3) . . ?
C2C C1C N1C 120.0 . . ?
C2C C1C H1C 120.0 . . ?
N1C C1C H1C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C Si1C 119.4(4) . . ?
C3C C2C Si1C 120.5(4) . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C 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 Zn1A 121.4(5) . 2_556 ?
C10C N2C Zn1A 118.6(5) . 2_556 ?
C7C C6C N2C 120.0 . . ?
C7C C6C H6C 120.0 . . ?
N2C C6C H6C 120.0 . . ?
C8C C7C C6C 120.0 . . ?
C8C C7C Si1C 122.4(5) . . ?
C6C C7C Si1C 117.6(5) . . ?
C7C C8C C9C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C9C 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 Zn3A 120.3(4) . . ?
C25C N3C Zn3A 119.7(4) . . ?
N3C C21C C22C 120.0 . . ?
N3C C21C H21C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C23C C22C C21C 120.0 . . ?
C23C C22C Si2C 124.1(4) . . ?
C21C C22C Si2C 115.8(4) . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C N3C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
N3C C25C H25C 120.0 . . ?
C26C N4C C30C 120.0 . . ?
C26C N4C Zn1A 121.6(5) . 2_556 ?
C30C N4C Zn1A 118.4(5) . 2_556 ?
C27C C26C N4C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
N4C C26C H26C 120.0 . . ?
C28C C27C C26C 120.0 . . ?
C28C C27C Si2C 121.1(5) . . ?
C26C C27C Si2C 118.7(5) . . ?
C27C C28C C29C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C29C C28C H28C 120.0 . . ?
C28C C29C C30C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C29C C30C N4C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
N4C C30C H30C 120.0 . . ?
C1G N1G C5G 120.0 . . ?
C1G N1G Zn1B 120.8(2) . . ?
C5G N1G Zn1B 119.1(2) . . ?
N1G C1G C2G 120.0 . . ?
N1G C1G H1G 120.0 . . ?
C2G C1G H1G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G Si1G 120.3(2) . . ?
C1G C2G Si1G 119.6(2) . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C4G C5G N1G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
N1G C5G H5G 120.0 . . ?
C6G N2G C10G 120.0 . . ?
C6G N2G Zn2B 120.7(2) . . ?
C10G N2G Zn2B 119.3(2) . . ?
C7G C6G N2G 120.0 . . ?
C7G C6G H6G 120.0 . . ?
N2G C6G H6G 120.0 . . ?
C8G C7G C6G 120.0 . . ?
C8G C7G Si1G 123.0(2) . . ?
C6G C7G Si1G 116.9(2) . . ?
C7G C8G C9G 120.0 . . ?
C7G C8G H8G 120.0 . . ?
C9G C8G H8G 120.0 . . ?
C8G C9G C10G 120.0 . . ?
C8G C9G H9G 120.0 . . ?
C10G C9G H9G 120.0 . . ?
C9G C10G N2G 120.0 . . ?
C9G C10G H10G 120.0 . . ?
N2G C10G H10G 120.0 . . ?
C21G N3G C25G 120.0 . . ?
C21G N3G Zn1B 120.6(2) . . ?
C25G N3G Zn1B 119.3(2) . . ?
C22G C21G N3G 120.0 . . ?
C22G C21G H21G 120.0 . . ?
N3G C21G H21G 120.0 . . ?
C21G C22G C23G 120.0 . . ?
C21G C22G Si2G 117.5(2) . . ?
C23G C22G Si2G 122.5(2) . . ?
C22G C23G C24G 120.0 . . ?
C22G C23G H23G 120.0 . . ?
C24G C23G H23G 120.0 . . ?
C25G C24G C23G 120.0 . . ?
C25G C24G H24G 120.0 . . ?
C23G C24G H24G 120.0 . . ?
C24G C25G N3G 120.0 . . ?
C24G C25G H25G 120.0 . . ?
N3G C25G H25G 120.0 . . ?
C26G N4G C30G 120.0 . . ?
C26G N4G Zn2B 120.0(2) . . ?
C30G N4G Zn2B 120.0(2) . . ?
N4G C26G C27G 120.0 . . ?
N4G C26G H26G 120.0 . . ?
C27G C26G H26G 120.0 . . ?
C28G C27G C26G 120.0 . . ?
C28G C27G Si2G 122.6(3) . . ?
C26G C27G Si2G 117.2(3) . . ?
C27G C28G C29G 120.0 . . ?
C27G C28G H28G 120.0 . . ?
C29G C28G H28G 120.0 . . ?
C30G C29G C28G 120.0 . . ?
C30G C29G H29G 120.0 . . ?
C28G C29G H29G 120.0 . . ?
C29G C30G N4G 120.0 . . ?
C29G C30G H30G 120.0 . . ?
N4G C30G H30G 120.0 . . ?
C1H N1H C5H 120.0 . . ?
C1H N1H Zn2B 121.8(2) . . ?
C5H N1H Zn2B 118.0(2) . . ?
C2H C1H N1H 120.0 . . ?
C2H C1H H1H 120.0 . . ?
N1H C1H H1H 120.0 . . ?
C1H C2H C3H 120.0 . . ?
C1H C2H Si1H 119.1(3) . . ?
C3H C2H Si1H 120.8(3) . . ?
C4H C3H C2H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C4H C5H N1H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
N1H C5H H5H 120.0 . . ?
C6H N2H C10H 120.0 . . ?
C6H N2H Zn3B 119.2(2) . . ?
C10H N2H Zn3B 120.7(2) . . ?
N2H C6H C7H 120.0 . . ?
N2H C6H H6H 120.0 . . ?
C7H C6H H6H 120.0 . . ?
C6H C7H C8H 120.0 . . ?
C6H C7H Si1H 117.2(2) . . ?
C8H C7H Si1H 122.7(2) . . ?
C9H C8H C7H 120.0 . . ?
C9H C8H H8H 120.0 . . ?
C7H C8H H8H 120.0 . . ?
C10H C9H C8H 120.0 . . ?
C10H C9H H9H 120.0 . . ?
C8H C9H H9H 120.0 . . ?
C9H C10H N2H 120.0 . . ?
C9H C10H H10H 120.0 . . ?
N2H C10H H10H 120.0 . . ?
C21H N3H C25H 120.0 . . ?
C21H N3H Zn2B 120.6(2) . . ?
C25H N3H Zn2B 119.3(2) . . ?
C22H C21H N3H 120.0 . . ?
C22H C21H H21H 120.0 . . ?
N3H C21H H21H 120.0 . . ?
C21H C22H C23H 120.0 . . ?
C21H C22H Si2H 117.0(3) . . ?
C23H C22H Si2H 122.6(3) . . ?
C24H C23H C22H 120.0 . . ?
C24H C23H H23H 120.0 . . ?
C22H C23H H23H 120.0 . . ?
C23H C24H C25H 120.0 . . ?
C23H C24H H24H 120.0 . . ?
C25H C24H H24H 120.0 . . ?
C24H C25H N3H 120.0 . . ?
C24H C25H H25H 120.0 . . ?
N3H C25H H25H 120.0 . . ?
C26H N4H C30H 120.0 . . ?
C26H N4H Zn3B 120.7(2) . . ?
C30H N4H Zn3B 119.1(2) . . ?
N4H C26H C27H 120.0 . . ?
N4H C26H H26H 120.0 . . ?
C27H C26H H26H 120.0 . . ?
C28H C27H C26H 120.0 . . ?
C28H C27H Si2H 121.5(3) . . ?
C26H C27H Si2H 118.5(3) . . ?
C29H C28H C27H 120.0 . . ?
C29H C28H H28H 120.0 . . ?
C27H C28H H28H 120.0 . . ?
C28H C29H C30H 120.0 . . ?
C28H C29H H29H 120.0 . . ?
C30H C29H H29H 120.0 . . ?
C29H C30H N4H 120.0 . . ?
C29H C30H H30H 120.0 . . ?
N4H C30H H30H 120.0 . . ?
C1I N1I C5I 120.0 . . ?
C1I N1I Zn3B 119.8(2) . . ?
C5I N1I Zn3B 119.9(2) . . ?
C2I C1I N1I 120.0 . . ?
C2I C1I H1I 120.0 . . ?
N1I C1I H1I 120.0 . . ?
C1I C2I C3I 120.0 . . ?
C1I C2I Si1I 119.1(3) . . ?
C3I C2I Si1I 120.8(3) . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C4I C5I N1I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
N1I C5I H5I 120.0 . . ?
C6I N2I C10I 120.0 . . ?
C6I N2I Zn1B 120.4(2) . 2_556 ?
C10I N2I Zn1B 119.6(2) . 2_556 ?
C7I C6I N2I 120.0 . . ?
C7I C6I H6I 120.0 . . ?
N2I C6I H6I 120.0 . . ?
C6I C7I C8I 120.0 . . ?
C6I C7I Si1I 118.1(2) . . ?
C8I C7I Si1I 121.8(3) . . ?
C9I C8I C7I 120.0 . . ?
C9I C8I H8I 120.0 . . ?
C7I C8I H8I 120.0 . . ?
C8I C9I C10I 120.0 . . ?
C8I C9I H9I 120.0 . . ?
C10I C9I H9I 120.0 . . ?
C9I C10I N2I 120.0 . . ?
C9I C10I H10I 120.0 . . ?
N2I C10I H10I 120.0 . . ?
C21I N3I C25I 120.0 . . ?
C21I N3I Zn3B 121.3(2) . . ?
C25I N3I Zn3B 118.7(2) . . ?
C22I C21I N3I 120.0 . . ?
C22I C21I H21I 120.0 . . ?
N3I C21I H21I 120.0 . . ?
C21I C22I C23I 120.0 . . ?
C21I C22I Si2I 118.2(2) . . ?
C23I C22I Si2I 121.8(3) . . ?
C24I C23I C22I 120.0 . . ?
C24I C23I H23I 120.0 . . ?
C22I C23I H23I 120.0 . . ?
C25I C24I C23I 120.0 . . ?
C25I C24I H24I 120.0 . . ?
C23I C24I H24I 120.0 . . ?
C24I C25I N3I 120.0 . . ?
C24I C25I H25I 120.0 . . ?
N3I C25I H25I 120.0 . . ?
C26I N4I C30I 120.0 . . ?
C26I N4I Zn1B 120.8(2) . 2_556 ?
C30I N4I Zn1B 119.1(2) . 2_556 ?
N4I C26I C27I 120.0 . . ?
N4I C26I H26I 120.0 . . ?
C27I C26I H26I 120.0 . . ?
C28I C27I C26I 120.0 . . ?
C28I C27I Si2I 120.5(2) . . ?
C26I C27I Si2I 119.3(2) . . ?
C29I C28I C27I 120.0 . . ?
C29I C28I H28I 120.0 . . ?
C27I C28I H28I 120.0 . . ?
C30I C29I C28I 120.0 . . ?
C30I C29I H29I 120.0 . . ?
C28I C29I H29I 120.0 . . ?
C29I C30I N4I 120.0 . . ?
C29I C30I H30I 120.0 . . ?
N4I C30I H30I 120.0 . . ?
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 . . ?
N1 C1 C2 148.9(19) . . ?
N4B Zn3A N1C 168.3(5) . . ?
N4B Zn3A N2B 92.3(3) . . ?
N1C Zn3A N2B 90.9(3) . . ?
N4B Zn3A N3C 84.3(3) . . ?
N1C Zn3A N3C 91.4(3) . . ?
N2B Zn3A N3C 173.7(3) . . ?
N4B Zn3A O3A 100.4(4) . . ?
N1C Zn3A O3A 90.6(3) . . ?
N2B Zn3A O3A 93.6(4) . . ?
N3C Zn3A O3A 92.3(3) . . ?
N4B Zn3A O5 84.4(5) . . ?
N1C Zn3A O5 84.5(3) . . ?
N2B Zn3A O5 87.3(4) . . ?
N3C Zn3A O5 87.1(3) . . ?
O3A Zn3A O5 175.1(4) . . ?
N1B Zn2A N2A 89.4(4) . . ?
N1B Zn2A N3B 90.2(4) . . ?
N2A Zn2A N3B 176.3(5) . . ?
N1B Zn2A N4A 178.8(4) . . ?
N2A Zn2A N4A 91.2(4) . . ?
N3B Zn2A N4A 89.2(4) . . ?
N1B Zn2A O2A 92.5(4) . . ?
N2A Zn2A O2A 92.8(5) . . ?
N3B Zn2A O2A 90.9(5) . . ?
N4A Zn2A O2A 88.6(4) . . ?
N1B Zn2A O1 95.6(4) . . ?
N2A Zn2A O1 95.3(5) . . ?
N3B Zn2A O1 81.1(5) . . ?
N4A Zn2A O1 83.3(4) . . ?
O2A Zn2A O1 168.6(5) . . ?
N1B Zn2A O1R 65.4(6) . . ?
N2A Zn2A O1R 87.4(5) . . ?
N3B Zn2A O1R 89.1(4) . . ?
N4A Zn2A O1R 113.6(6) . . ?
O2A Zn2A O1R 157.8(6) . . ?
O1B Zn1B N4I 88.32(17) . 2_556 ?
O1B Zn1B N1G 90.21(17) . . ?
N4I Zn1B N1G 178.50(16) 2_556 . ?
O1B Zn1B N3G 90.23(19) . . ?
N4I Zn1B N3G 89.93(16) 2_556 . ?
N1G Zn1B N3G 89.78(16) . . ?
O1B Zn1B N2I 89.48(19) . 2_556 ?
N4I Zn1B N2I 90.80(16) 2_556 2_556 ?
N1G Zn1B N2I 89.48(16) . 2_556 ?
N3G Zn1B N2I 179.21(17) . 2_556 ?
O1B Zn1B N2 178.4(2) . . ?
N4I Zn1B N2 90.2(2) 2_556 . ?
N1G Zn1B N2 91.3(2) . . ?
N3G Zn1B N2 90.5(2) . . ?
N2I Zn1B N2 89.8(2) 2_556 . ?
C36A Si1A C22A 107.9(8) . . ?
C36A Si1A C31A 109.1(8) . . ?
C22A Si1A C31A 117.8(8) . . ?
C36A Si1A C27A 103.2(6) . . ?
C22A Si1A C27A 110.3(6) . . ?
C31A Si1A C27A 107.6(8) . . ?
C16B Si1B C11B 118.8(8) . . ?
C16B Si1B C7B 108.8(6) . . ?
C11B Si1B C7B 113.8(8) . . ?
C16B Si1B C2B 96.0(7) . . ?
C11B Si1B C2B 120.2(7) . . ?
C7B Si1B C2B 95.9(5) . . ?
C11C Si1C C7C 109.3(5) . . ?
C11C Si1C C16C 112.7(6) . . ?
C7C Si1C C16C 109.2(5) . . ?
C11C Si1C C2C 110.8(4) . . ?
C7C Si1C C2C 107.1(4) . . ?
C16C Si1C C2C 107.6(5) . . ?
C11G Si1G C16G 108.9(5) . . ?
C11G Si1G C7G 108.6(4) . . ?
C16G Si1G C7G 111.3(3) . . ?
C11G Si1G C2G 111.5(3) . . ?
C16G Si1G C2G 110.4(3) . . ?
C7G Si1G C2G 106.1(2) . . ?
C16H Si1H C11H 111.3(5) . . ?
C16H Si1H C7H 110.2(3) . . ?
C11H Si1H C7H 110.6(4) . . ?
C16H Si1H C2H 108.7(4) . . ?
C11H Si1H C2H 110.0(3) . . ?
C7H Si1H C2H 105.9(2) . . ?
C11I Si1I C2I 110.8(4) . . ?
C11I Si1I C7I 105.4(5) . . ?
C2I Si1I C7I 108.2(3) . . ?
C11I Si1I C16I 111.2(5) . . ?
C2I Si1I C16I 110.1(4) . . ?
C7I Si1I C16I 110.9(4) . . ?
C1 N1 Zn1A 168.2(14) . . ?
N4G Zn2B N3H 91.89(17) . . ?
N4G Zn2B N1H 176.79(18) . . ?
N3H Zn2B N1H 89.73(17) . . ?
N4G Zn2B O2B 89.49(19) . . ?
N3H Zn2B O2B 93.48(19) . . ?
N1H Zn2B O2B 93.17(19) . . ?
N4G Zn2B N2G 90.36(17) . . ?
N3H Zn2B N2G 172.52(18) . . ?
N1H Zn2B N2G 87.69(17) . . ?
O2B Zn2B N2G 93.67(19) . . ?
N4G Zn2B O9 90.53(19) . . ?
N3H Zn2B O9 85.3(2) . . ?
N1H Zn2B O9 86.84(19) . . ?
O2B Zn2B O9 178.8(2) . . ?
N2G Zn2B O9 87.5(2) . . ?
C36B Si2B C31B 109.6(8) . . ?
C36B Si2B C22B 106.7(6) . . ?
C31B Si2B C22B 115.6(8) . . ?
C36B Si2B C27B 109.2(7) . . ?
C31B Si2B C27B 115.0(6) . . ?
C22B Si2B C27B 100.1(6) . . ?
C31C Si2C C27C 112.6(6) . . ?
C31C Si2C C36C 111.1(8) . . ?
C27C Si2C C36C 110.6(6) . . ?
C31C Si2C C22C 105.6(8) . . ?
C27C Si2C C22C 104.0(4) . . ?
C36C Si2C C22C 112.7(5) . . ?
C31G Si2G C22G 104.7(4) . . ?
C31G Si2G C27G 110.6(3) . . ?
C22G Si2G C27G 107.3(2) . . ?
C31G Si2G C36G 114.8(4) . . ?
C22G Si2G C36G 110.2(3) . . ?
C27G Si2G C36G 109.0(3) . . ?
C27H Si2H C31H 111.3(3) . . ?
C27H Si2H C22H 105.3(3) . . ?
C31H Si2H C22H 109.1(4) . . ?
C27H Si2H C36H 106.4(4) . . ?
C31H Si2H C36H 116.4(5) . . ?
C22H Si2H C36H 107.7(4) . . ?
C31I Si2I C36I 109.5(4) . . ?
C31I Si2I C27I 111.2(3) . . ?
C36I Si2I C27I 109.2(3) . . ?
C31I Si2I C22I 111.3(4) . . ?
C36I Si2I C22I 110.1(3) . . ?
C27I Si2I C22I 105.5(2) . . ?
N4H Zn3B N1I 178.23(18) . . ?
N4H Zn3B O3B 91.7(2) . . ?
N1I Zn3B O3B 90.1(2) . . ?
N4H Zn3B N3I 88.53(17) . . ?
N1I Zn3B N3I 91.41(18) . . ?
O3B Zn3B N3I 89.4(2) . . ?
N4H Zn3B N2H 89.53(17) . . ?
N1I Zn3B N2H 90.51(17) . . ?
O3B Zn3B N2H 91.4(2) . . ?
N3I Zn3B N2H 177.95(18) . . ?
N4H Zn3B O13 87.9(2) . . ?
N1I Zn3B O13 90.3(2) . . ?
O3B Zn3B O13 173.9(2) . . ?
N3I Zn3B O13 96.7(2) . . ?
N2H Zn3B O13 82.53(19) . . ?
C2A Si3A C11A 103.9(6) . . ?
C2A Si3A C7A 110.3(5) . . ?
C11A Si3A C7A 95.9(6) . . ?
C2A Si3A C20A 118.9(7) . . ?
C11A Si3A C20A 106.8(8) . . ?
C7A Si3A C20A 117.2(6) . . ?
N1A Zn1A N4C 177.0(4) . 2_556 ?
N1A Zn1A N2C 87.8(3) . 2_556 ?
N4C Zn1A N2C 91.3(3) 2_556 2_556 ?
N1A Zn1A N3A 90.5(4) . . ?
N4C Zn1A N3A 90.5(4) 2_556 . ?
N2C Zn1A N3A 176.5(4) 2_556 . ?
N1A Zn1A O1A 92.1(4) . . ?
N4C Zn1A O1A 90.7(3) 2_556 . ?
N2C Zn1A O1A 91.7(4) 2_556 . ?
N3A Zn1A O1A 85.2(5) . . ?
N1A Zn1A N1 90.5(5) . . ?
N4C Zn1A N1 86.6(4) 2_556 . ?
N2C Zn1A N1 87.7(4) 2_556 . ?
N3A Zn1A N1 95.4(5) . . ?
O1A Zn1A N1 177.3(5) . . ?
C3 N2 Zn1B 178.3(6) . . ?
N2 C3 C4 178.7(10) . . ?
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 . . ?
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
C11A C15A 1.489(6) . ?
C11A C12A 1.511(6) . ?
C11A Si3A 1.813(8) . ?
C11A H11A 0.9900 . ?
C12A C13A 1.476(6) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C13A C14A 1.472(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C14A C15A 1.463(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A C20A 1.512(8) . ?
C16A C17A 1.524(8) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C17A C18A 1.476(8) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C18A C19A 1.460(8) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C19A C20A 1.469(8) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C20A Si3A 1.942(17) . ?
C20A H20A 0.9900 . ?
C31A C32A 1.512(8) . ?
C31A C35A 1.514(8) . ?
C31A Si1A 1.896(9) . ?
C31A H31A 0.9900 . ?
C32A C33A 1.476(8) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C33A C34A 1.462(8) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C34A C35A 1.452(8) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C36A C37A 1.512(8) . ?
C36A C40A 1.513(8) . ?
C36A Si1A 1.804(12) . ?
C36A H36A 0.9900 . ?
C37A C38A 1.466(8) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C38A C39A 1.470(8) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C39A C40A 1.473(8) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C11B C12B 1.519(8) . ?
C11B C15B 1.519(8) . ?
C11B Si1B 1.817(17) . ?
C11B H11B 0.9900 . ?
C12B C13B 1.475(8) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13B C14B 1.461(8) . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C14B C15B 1.471(8) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16B C20B 1.508(8) . ?
C16B C17B 1.515(8) . ?
C16B Si1B 1.807(13) . ?
C16B H16C 0.9900 . ?
C17B C18B 1.474(8) . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18B C19B 1.461(8) . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19B C20B 1.451(8) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C31B C35B 1.511(8) . ?
C31B C32B 1.522(8) . ?
C31B Si2B 1.914(9) . ?
C31B H31C 0.9900 . ?
C32B C33B 1.476(8) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C33B C34B 1.445(8) . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34B C35B 1.456(8) . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C36B C40B 1.513(8) . ?
C36B C37B 1.521(8) . ?
C36B Si2B 1.869(14) . ?
C36B H36B 0.9900 . ?
C37B C38B 1.478(8) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C38B C39B 1.462(8) . ?
C38B H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C39B C40B 1.449(8) . ?
C39B H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C40B H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C11C C15C 1.511(7) . ?
C11C C12C 1.524(8) . ?
C11C Si1C 1.850(12) . ?
C11C H11C 0.9900 . ?
C12C C13C 1.480(7) . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13C C14C 1.469(8) . ?
C13C H13E 0.9800 . ?
C13C H13F 0.9800 . ?
C14C C15C 1.456(8) . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C16C C20C 1.509(7) . ?
C16C C17C 1.520(8) . ?
C16C Si1C 1.882(12) . ?
C16C H16D 0.9900 . ?
C17C C18C 1.482(8) . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C18C C19C 1.465(8) . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C19C C20C 1.460(8) . ?
C19C H19E 0.9800 . ?
C19C H19F 0.9800 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C31C C35C 1.512(8) . ?
C31C C32C 1.512(8) . ?
C31C Si2C 1.707(12) . ?
C31C H31D 0.9900 . ?
C32C C33C 1.478(8) . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C33C C34C 1.464(8) . ?
C33C H33E 0.9800 . ?
C33C H33F 0.9800 . ?
C34C C35C 1.452(8) . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C36C C40C 1.510(7) . ?
C36C C37C 1.515(8) . ?
C36C Si2C 1.921(12) . ?
C36C H36C 0.9900 . ?
C37C C38C 1.471(8) . ?
C37C H37E 0.9800 . ?
C37C H37F 0.9800 . ?
C38C C39C 1.446(8) . ?
C38C H38E 0.9800 . ?
C38C H38F 0.9800 . ?
C39C C40C 1.453(8) . ?
C39C H39E 0.9800 . ?
C39C H39F 0.9800 . ?
C40C H40E 0.9800 . ?
C40C H40F 0.9800 . ?
C11G C12G 1.503(7) . ?
C11G C15G 1.518(7) . ?
C11G Si1G 1.836(11) . ?
C11G H11G 0.9900 . ?
C12G C13G 1.476(7) . ?
C12G H12G 0.9800 . ?
C12G H12H 0.9800 . ?
C13G C14G 1.474(8) . ?
C13G H13G 0.9800 . ?
C13G H13H 0.9800 . ?
C14G C15G 1.456(8) . ?
C14G H14G 0.9800 . ?
C14G H14H 0.9800 . ?
C15G H15G 0.9800 . ?
C15G H15H 0.9800 . ?
C16G C17G 1.512(7) . ?
C16G C20G 1.513(7) . ?
C16G Si1G 1.867(8) . ?
C16G H16G 0.9900 . ?
C17G C18G 1.479(7) . ?
C17G H17G 0.9800 . ?
C17G H17H 0.9800 . ?
C18G C19G 1.460(8) . ?
C18G H18G 0.9800 . ?
C18G H18H 0.9800 . ?
C19G C20G 1.443(7) . ?
C19G H19G 0.9800 . ?
C19G H19H 0.9800 . ?
C20G H20F 0.9800 . ?
C20G H20G 0.9800 . ?
C31G C35G 1.498(7) . ?
C31G C32G 1.523(7) . ?
C31G Si2G 1.883(10) . ?
C31G H31G 0.9900 . ?
C32G C33G 1.487(7) . ?
C32G H32G 0.9800 . ?
C32G H32H 0.9800 . ?
C33G C34G 1.465(8) . ?
C33G H33G 0.9800 . ?
C33G H33H 0.9800 . ?
C34G C35G 1.455(7) . ?
C34G H34G 0.9800 . ?
C34G H34H 0.9800 . ?
C35G H35G 0.9800 . ?
C35G H35H 0.9800 . ?
C36G C40G 1.502(7) . ?
C36G C37G 1.530(7) . ?
C36G Si2G 1.906(8) . ?
C36G H36G 0.9900 . ?
C37G C38G 1.467(7) . ?
C37G H37G 0.9800 . ?
C37G H37H 0.9800 . ?
C38G C39G 1.462(8) . ?
C38G H38G 0.9800 . ?
C38G H38H 0.9800 . ?
C39G C40G 1.450(7) . ?
C39G H39G 0.9800 . ?
C39G H39H 0.9800 . ?
C40G H40G 0.9800 . ?
C40G H40H 0.9800 . ?
C11H C15H 1.511(7) . ?
C11H C12H 1.518(7) . ?
C11H Si1H 1.893(9) . ?
C11H H11H 0.9900 . ?
C12H C13H 1.481(7) . ?
C12H H12I 0.9800 . ?
C12H H12J 0.9800 . ?
C13H C14H 1.458(8) . ?
C13H H13I 0.9800 . ?
C13H H13J 0.9800 . ?
C14H C15H 1.457(7) . ?
C14H H14I 0.9800 . ?
C14H H14J 0.9800 . ?
C15H H15I 0.9800 . ?
C15H H15J 0.9800 . ?
C16H C20H 1.509(7) . ?
C16H C17H 1.513(7) . ?
C16H Si1H 1.861(9) . ?
C16H H16H 0.9900 . ?
C17H C18H 1.471(7) . ?
C17H H17I 0.9800 . ?
C17H H17J 0.9800 . ?
C18H C19H 1.446(8) . ?
C18H H18I 0.9800 . ?
C18H H18J 0.9800 . ?
C19H C20H 1.451(7) . ?
C19H H19I 0.9800 . ?
C19H H19J 0.9800 . ?
C20H H20H 0.9800 . ?
C20H H20I 0.9800 . ?
C31H C32H 1.513(7) . ?
C31H C35H 1.514(7) . ?
C31H Si2H 1.904(10) . ?
C31H H31H 0.9900 . ?
C32H C33H 1.475(7) . ?
C32H H32I 0.9800 . ?
C32H H32J 0.9800 . ?
C33H C34H 1.455(8) . ?
C33H H33I 0.9800 . ?
C33H H33J 0.9800 . ?
C34H C35H 1.452(7) . ?
C34H H34I 0.9800 . ?
C34H H34J 0.9800 . ?
C35H H35I 0.9800 . ?
C35H H35J 0.9800 . ?
C36H C40H 1.513(7) . ?
C36H C37H 1.522(7) . ?
C36H Si2H 1.972(10) . ?
C36H H36H 0.9900 . ?
C37H C38H 1.483(7) . ?
C37H H37I 0.9800 . ?
C37H H37J 0.9800 . ?
C38H C39H 1.453(8) . ?
C38H H38I 0.9800 . ?
C38H H38J 0.9800 . ?
C39H C40H 1.456(7) . ?
C39H H39I 0.9800 . ?
C39H H39J 0.9800 . ?
C40H H40I 0.9800 . ?
C40H H40J 0.9800 . ?
C11I C12I 1.514(7) . ?
C11I C15I 1.515(7) . ?
C11I Si1I 1.824(11) . ?
C11I H11I 0.9900 . ?
C12I C13I 1.474(7) . ?
C12I H12K 0.9800 . ?
C12I H12L 0.9800 . ?
C13I C14I 1.462(8) . ?
C13I H13K 0.9800 . ?
C13I H13L 0.9800 . ?
C14I C15I 1.449(7) . ?
C14I H14K 0.9800 . ?
C14I H14L 0.9800 . ?
C15I H15K 0.9800 . ?
C15I H15L 0.9800 . ?
C16I C20I 1.515(7) . ?
C16I C17I 1.524(7) . ?
C16I Si1I 1.901(9) . ?
C16I H16I 0.9900 . ?
C17I C18I 1.474(7) . ?
C17I H17K 0.9800 . ?
C17I H17L 0.9800 . ?
C18I C19I 1.459(8) . ?
C18I H18K 0.9800 . ?
C18I H18L 0.9800 . ?
C19I C20I 1.452(7) . ?
C19I H19K 0.9800 . ?
C19I H19L 0.9800 . ?
C20I H20J 0.9800 . ?
C20I H20K 0.9800 . ?
C31I C35I 1.502(7) . ?
C31I C32I 1.511(7) . ?
C31I Si2I 1.880(10) . ?
C31I H31I 0.9900 . ?
C32I C33I 1.471(7) . ?
C32I H32K 0.9800 . ?
C32I H32L 0.9800 . ?
C33I C34I 1.454(8) . ?
C33I H33K 0.9800 . ?
C33I H33L 0.9800 . ?
C34I C35I 1.442(7) . ?
C34I H34K 0.9800 . ?
C34I H34L 0.9800 . ?
C35I H35K 0.9800 . ?
C35I H35L 0.9800 . ?
C36I C40I 1.510(7) . ?
C36I C37I 1.521(7) . ?
C36I Si2I 1.882(8) . ?
C36I H36I 0.9900 . ?
C37I C38I 1.465(7) . ?
C37I H37K 0.9800 . ?
C37I H37L 0.9800 . ?
C38I C39I 1.448(8) . ?
C38I H38K 0.9800 . ?
C38I H38L 0.9800 . ?
C39I C40I 1.452(7) . ?
C39I H39K 0.9800 . ?
C39I H39L 0.9800 . ?
C40I H40K 0.9800 . ?
C40I H40L 0.9800 . ?
Cl1 O3 1.434(5) . ?
Cl1 O1 1.442(5) . ?
Cl1 O2 1.474(5) . ?
Cl1 O4 1.553(6) . ?
O1 Zn2A 2.252(11) . ?
Cl1R O3R 1.368(7) . ?
Cl1R O1R 1.426(7) . ?
Cl1R O2R 1.473(7) . ?
Cl1R O4R 1.522(8) . ?
O1R Zn2A 2.327(9) . ?
Cl2 O7 1.369(7) . ?
Cl2 O5 1.415(7) . ?
Cl2 O6 1.465(7) . ?
Cl2 O8 1.540(7) . ?
O5 Zn3A 2.410(10) . ?
Cl3 O11 1.345(6) . ?
Cl3 O9 1.399(5) . ?
Cl3 O10 1.439(5) . ?
Cl3 O12 1.572(7) . ?
O9 Zn2B 2.265(5) . ?
Cl4 O15 1.401(5) . ?
Cl4 O13 1.422(5) . ?
Cl4 O14 1.452(5) . ?
Cl4 O16 1.511(5) . ?
O13 Zn3B 2.275(5) . ?
Cl5 O19 1.352(7) . ?
Cl5 O17 1.408(6) . ?
Cl5 O18 1.481(7) . ?
Cl5 O20 1.521(7) . ?
Cl6 O23 1.370(6) . ?
Cl6 O21 1.385(6) . ?
Cl6 O22 1.462(6) . ?
Cl6 O24 1.556(7) . ?
Cl7 O27 1.365(6) . ?
Cl7 O25 1.381(6) . ?
Cl7 O26 1.455(6) . ?
Cl7 O28 1.575(8) . ?
Cl8 O31 1.370(7) . ?
Cl8 O29 1.386(6) . ?
Cl8 O30 1.470(7) . ?
Cl8 O32 1.542(7) . ?
Cl9 O35 1.385(7) . ?
Cl9 O33 1.400(7) . ?
Cl9 O34 1.451(7) . ?
Cl9 O36 1.555(7) . ?
Cl10 O39 1.384(7) . ?
Cl10 O37 1.408(7) . ?
Cl10 O38 1.451(7) . ?
Cl10 O40 1.536(8) . ?
Cl11 O43 1.379(7) . ?
Cl11 O41 1.398(6) . ?
Cl11 O42 1.469(7) . ?
Cl11 O44 1.551(7) . ?
Cl12 O47 1.363(7) . ?
Cl12 O45 1.422(7) . ?
Cl12 O46 1.463(7) . ?
Cl12 O48 1.526(8) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
N1A Zn1A 2.117(7) . ?
C1A C2A 1.3900 . ?
C1A H1A 0.9400 . ?
C2A C3A 1.3900 . ?
C2A Si3A 1.750(8) . ?
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 Zn2A 2.135(6) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.3900 . ?
C7A Si3A 1.886(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 Zn1A 2.167(9) . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9400 . ?
C22A C23A 1.3900 . ?
C22A Si1A 1.831(13) . ?
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 Zn2A 2.224(8) . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9400 . ?
C27A C28A 1.3900 . ?
C27A Si1A 1.966(8) . ?
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 Zn2A 2.115(8) . ?
C1B C2B 1.3900 . ?
C1B H1B 0.9400 . ?
C2B C3B 1.3900 . ?
C2B Si1B 2.067(9) . ?
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 Zn3A 2.153(6) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.3900 . ?
C7B Si1B 2.006(8) . ?
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 Zn2A 2.216(7) . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9400 . ?
C22B C23B 1.3900 . ?
C22B Si2B 1.944(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 Zn3A 2.084(6) . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9400 . ?
C27B C28B 1.3900 . ?
C27B Si2B 2.016(11) . ?
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 Zn3A 2.121(5) . ?
C1C C2C 1.3900 . ?
C1C H1C 0.9400 . ?
C2C C3C 1.3900 . ?
C2C Si1C 1.928(6) . ?
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 Zn1A 2.143(6) 2_556 ?
C6C C7C 1.3900 . ?
C6C H6C 0.9400 . ?
C7C C8C 1.3900 . ?
C7C Si1C 1.877(9) . ?
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 Zn3A 2.168(5) . ?
C21C C22C 1.3900 . ?
C21C H21C 0.9400 . ?
C22C C23C 1.3900 . ?
C22C Si2C 1.939(9) . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9400 . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9400 . ?
C25C H25C 0.9400 . ?
N4C C26C 1.3900 . ?
N4C C30C 1.3900 . ?
N4C Zn1A 2.139(6) 2_556 ?
C26C C27C 1.3900 . ?
C26C H26C 0.9400 . ?
C27C C28C 1.3900 . ?
C27C Si2C 1.862(7) . ?
C28C C29C 1.3900 . ?
C28C H28C 0.9400 . ?
C29C C30C 1.3900 . ?
C29C H29C 0.9400 . ?
C30C H30C 0.9400 . ?
N1G C1G 1.3900 . ?
N1G C5G 1.3900 . ?
N1G Zn1B 2.132(3) . ?
C1G C2G 1.3900 . ?
C1G H1G 0.9400 . ?
C2G C3G 1.3900 . ?
C2G Si1G 1.892(3) . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9400 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9400 . ?
C5G H5G 0.9400 . ?
N2G C6G 1.3900 . ?
N2G C10G 1.3900 . ?
N2G Zn2B 2.154(3) . ?
C6G C7G 1.3900 . ?
C6G H6G 0.9400 . ?
C7G C8G 1.3900 . ?
C7G Si1G 1.888(4) . ?
C8G C9G 1.3900 . ?
C8G H8G 0.9400 . ?
C9G C10G 1.3900 . ?
C9G H9G 0.9400 . ?
C10G H10G 0.9400 . ?
N3G C21G 1.3900 . ?
N3G C25G 1.3900 . ?
N3G Zn1B 2.152(3) . ?
C21G C22G 1.3900 . ?
C21G H21G 0.9400 . ?
C22G C23G 1.3900 . ?
C22G Si2G 1.895(4) . ?
C23G C24G 1.3900 . ?
C23G H23G 0.9400 . ?
C24G C25G 1.3900 . ?
C24G H24G 0.9400 . ?
C25G H25G 0.9400 . ?
N4G C26G 1.3900 . ?
N4G C30G 1.3900 . ?
N4G Zn2B 2.141(3) . ?
C26G C27G 1.3900 . ?
C26G H26G 0.9400 . ?
C27G C28G 1.3900 . ?
C27G Si2G 1.898(4) . ?
C28G C29G 1.3900 . ?
C28G H28G 0.9400 . ?
C29G C30G 1.3900 . ?
C29G H29G 0.9400 . ?
C30G H30G 0.9400 . ?
N1H C1H 1.3900 . ?
N1H C5H 1.3900 . ?
N1H Zn2B 2.151(3) . ?
C1H C2H 1.3900 . ?
C1H H1H 0.9400 . ?
C2H C3H 1.3900 . ?
C2H Si1H 1.898(4) . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9400 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9400 . ?
C5H H5H 0.9400 . ?
N2H C6H 1.3900 . ?
N2H C10H 1.3900 . ?
N2H Zn3B 2.184(3) . ?
C6H C7H 1.3900 . ?
C6H H6H 0.9400 . ?
C7H C8H 1.3900 . ?
C7H Si1H 1.897(4) . ?
C8H C9H 1.3900 . ?
C8H H8H 0.9400 . ?
C9H C10H 1.3900 . ?
C9H H9H 0.9400 . ?
C10H H10H 0.9400 . ?
N3H C21H 1.3900 . ?
N3H C25H 1.3900 . ?
N3H Zn2B 2.148(4) . ?
C21H C22H 1.3900 . ?
C21H H21H 0.9400 . ?
C22H C23H 1.3900 . ?
C22H Si2H 1.905(4) . ?
C23H C24H 1.3900 . ?
C23H H23H 0.9400 . ?
C24H C25H 1.3900 . ?
C24H H24H 0.9400 . ?
C25H H25H 0.9400 . ?
N4H C26H 1.3900 . ?
N4H C30H 1.3900 . ?
N4H Zn3B 2.129(3) . ?
C26H C27H 1.3900 . ?
C26H H26H 0.9400 . ?
C27H C28H 1.3900 . ?
C27H Si2H 1.892(4) . ?
C28H C29H 1.3900 . ?
C28H H28H 0.9400 . ?
C29H C30H 1.3900 . ?
C29H H29H 0.9400 . ?
C30H H30H 0.9400 . ?
N1I C1I 1.3900 . ?
N1I C5I 1.3900 . ?
N1I Zn3B 2.134(3) . ?
C1I C2I 1.3900 . ?
C1I H1I 0.9400 . ?
C2I C3I 1.3900 . ?
C2I Si1I 1.893(4) . ?
C3I C4I 1.3900 . ?
C3I H3I 0.9400 . ?
C4I C5I 1.3900 . ?
C4I H4I 0.9400 . ?
C5I H5I 0.9400 . ?
N2I C6I 1.3900 . ?
N2I C10I 1.3900 . ?
N2I Zn1B 2.159(3) 2_556 ?
C6I C7I 1.3900 . ?
C6I H6I 0.9400 . ?
C7I C8I 1.3900 . ?
C7I Si1I 1.893(4) . ?
C8I C9I 1.3900 . ?
C8I H8I 0.9400 . ?
C9I C10I 1.3900 . ?
C9I H9I 0.9400 . ?
C10I H10I 0.9400 . ?
N3I C21I 1.3900 . ?
N3I C25I 1.3900 . ?
N3I Zn3B 2.156(3) . ?
C21I C22I 1.3900 . ?
C21I H21I 0.9400 . ?
C22I C23I 1.3900 . ?
C22I Si2I 1.908(4) . ?
C23I C24I 1.3900 . ?
C23I H23I 0.9400 . ?
C24I C25I 1.3900 . ?
C24I H24I 0.9400 . ?
C25I H25I 0.9400 . ?
N4I C26I 1.3900 . ?
N4I C30I 1.3900 . ?
N4I Zn1B 2.125(3) 2_556 ?
C26I C27I 1.3900 . ?
C26I H26I 0.9400 . ?
C27I C28I 1.3900 . ?
C27I Si2I 1.900(4) . ?
C28I C29I 1.3900 . ?
C28I H28I 0.9400 . ?
C29I C30I 1.3900 . ?
C29I H29I 0.9400 . ?
C30I H30I 0.9400 . ?
C2 C1 1.463(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C1 N1 1.198(9) . ?
Zn3A O3A 2.267(12) . ?
Zn2A O2A 2.251(15) . ?
Zn1B O1B 2.123(5) . ?
Zn1B N2 2.234(6) . ?
O1A Zn1A 2.171(12) . ?
N1 Zn1A 2.245(8) . ?
Zn2B O2B 2.152(5) . ?
Zn3B O3B 2.144(6) . ?
N2 C3 1.127(9) . ?
C3 C4 1.458(12) . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C4 H4F 0.9700 . ?
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
C15A C11A C12A C13A 22.8(17) . . . . ?
Si3A C11A C12A C13A -164.6(13) . . . . ?
C11A C12A C13A C14A 3(2) . . . . ?
C12A C13A C14A C15A -28(2) . . . . ?
C13A C14A C15A C11A 41.9(15) . . . . ?
C12A C11A C15A C14A -41.2(13) . . . . ?
Si3A C11A C15A C14A 148.4(14) . . . . ?
C20A C16A C17A C18A 18(2) . . . . ?
C16A C17A C18A C19A -39(2) . . . . ?
C17A C18A C19A C20A 44.7(18) . . . . ?
C18A C19A C20A C16A -33(2) . . . . ?
C18A C19A C20A Si3A -150.2(14) . . . . ?
C17A C16A C20A C19A 9(2) . . . . ?
C17A C16A C20A Si3A 129.3(13) . . . . ?
C35A C31A C32A C33A -22(2) . . . . ?
Si1A C31A C32A C33A -145.6(15) . . . . ?
C31A C32A C33A C34A 32(2) . . . . ?
C32A C33A C34A C35A -30(2) . . . . ?
C33A C34A C35A C31A 14(2) . . . . ?
C32A C31A C35A C34A 5(2) . . . . ?
Si1A C31A C35A C34A 142.9(16) . . . . ?
C40A C36A C37A C38A -8(2) . . . . ?
Si1A C36A C37A C38A -173.6(12) . . . . ?
C36A C37A C38A C39A -23(2) . . . . ?
C37A C38A C39A C40A 44.6(17) . . . . ?
C38A C39A C40A C36A -47.5(15) . . . . ?
C37A C36A C40A C39A 35.7(18) . . . . ?
Si1A C36A C40A C39A -159.0(12) . . . . ?
C15B C11B C12B C13B -39.1(19) . . . . ?
Si1B C11B C12B C13B -158.7(16) . . . . ?
C11B C12B C13B C14B 16(3) . . . . ?
C12B C13B C14B C15B 15(3) . . . . ?
C13B C14B C15B C11B -40(2) . . . . ?
C12B C11B C15B C14B 49.8(15) . . . . ?
Si1B C11B C15B C14B 170.2(14) . . . . ?
C20B C16B C17B C18B -27.5(18) . . . . ?
Si1B C16B C17B C18B -168.4(13) . . . . ?
C16B C17B C18B C19B 27(2) . . . . ?
C17B C18B C19B C20B -16(2) . . . . ?
C18B C19B C20B C16B -3(2) . . . . ?
C17B C16B C20B C19B 19(2) . . . . ?
Si1B C16B C20B C19B 151.8(13) . . . . ?
C35B C31B C32B C33B 30.7(17) . . . . ?
Si2B C31B C32B C33B 171.5(14) . . . . ?
C31B C32B C33B C34B -29.5(14) . . . . ?
C32B C33B C34B C35B 15.5(15) . . . . ?
C33B C34B C35B C31B 5.3(19) . . . . ?
C32B C31B C35B C34B -23(2) . . . . ?
Si2B C31B C35B C34B -171.9(13) . . . . ?
C40B C36B C37B C38B -34.2(18) . . . . ?
Si2B C36B C37B C38B -160.5(14) . . . . ?
C36B C37B C38B C39B 36(2) . . . . ?
C37B C38B C39B C40B -22(2) . . . . ?
C38B C39B C40B C36B -1(2) . . . . ?
C37B C36B C40B C39B 23(2) . . . . ?
Si2B C36B C40B C39B 145.3(15) . . . . ?
C15C C11C C12C C13C -7.0(17) . . . . ?
Si1C C11C C12C C13C -130.4(12) . . . . ?
C11C C12C C13C C14C -17.4(19) . . . . ?
C12C C13C C14C C15C 35.4(18) . . . . ?
C13C C14C C15C C11C -39.1(16) . . . . ?
C12C C11C C15C C14C 29.2(16) . . . . ?
Si1C C11C C15C C14C 159.5(11) . . . . ?
C20C C16C C17C C18C -18.4(16) . . . . ?
Si1C C16C C17C C18C -146.7(10) . . . . ?
C16C C17C C18C C19C 38.1(16) . . . . ?
C17C C18C C19C C20C -42.7(16) . . . . ?
C18C C19C C20C C16C 29.9(17) . . . . ?
C17C C16C C20C C19C -7.1(18) . . . . ?
Si1C C16C C20C C19C 123.2(12) . . . . ?
C35C C31C C32C C33C 40.7(16) . . . . ?
Si2C C31C C32C C33C -170.3(16) . . . . ?
C31C C32C C33C C34C -41.4(13) . . . . ?
C32C C33C C34C C35C 24.9(16) . . . . ?
C33C C34C C35C C31C 3(2) . . . . ?
C32C C31C C35C C34C -28(2) . . . . ?
Si2C C31C C35C C34C -179.9(16) . . . . ?
C40C C36C C37C C38C 16.3(17) . . . . ?
Si2C C36C C37C C38C 140.1(12) . . . . ?
C36C C37C C38C C39C -1(2) . . . . ?
C37C C38C C39C C40C -16(2) . . . . ?
C38C C39C C40C C36C 26.3(19) . . . . ?
C37C C36C C40C C39C -26.9(16) . . . . ?
Si2C C36C C40C C39C -149.9(12) . . . . ?
C15G C11G C12G C13G 11.7(16) . . . . ?
Si1G C11G C12G C13G 134.7(11) . . . . ?
C11G C12G C13G C14G 13.2(18) . . . . ?
C12G C13G C14G C15G -33.3(17) . . . . ?
C13G C14G C15G C11G 40.4(15) . . . . ?
C12G C11G C15G C14G -33.1(15) . . . . ?
Si1G C11G C15G C14G -165.4(11) . . . . ?
C20G C16G C17G C18G 13.3(13) . . . . ?
Si1G C16G C17G C18G 142.5(9) . . . . ?
C16G C17G C18G C19G 5.9(16) . . . . ?
C17G C18G C19G C20G -23.6(16) . . . . ?
C18G C19G C20G C16G 31.8(13) . . . . ?
C17G C16G C20G C19G -28.4(12) . . . . ?
Si1G C16G C20G C19G -158.3(9) . . . . ?
C35G C31G C32G C33G 22.6(13) . . . . ?
Si2G C31G C32G C33G 148.9(9) . . . . ?
C31G C32G C33G C34G -39.8(13) . . . . ?
C32G C33G C34G C35G 41.2(15) . . . . ?
C33G C34G C35G C31G -25.5(15) . . . . ?
C32G C31G C35G C34G 1.5(15) . . . . ?
Si2G C31G C35G C34G -121.5(10) . . . . ?
C40G C36G C37G C38G -22.9(11) . . . . ?
Si2G C36G C37G C38G -149.9(8) . . . . ?
C36G C37G C38G C39G 33.7(13) . . . . ?
C37G C38G C39G C40G -31.2(14) . . . . ?
C38G C39G C40G C36G 15.2(14) . . . . ?
C37G C36G C40G C39G 5.0(12) . . . . ?
Si2G C36G C40G C39G 130.2(9) . . . . ?
C15H C11H C12H C13H -31.7(12) . . . . ?
Si1H C11H C12H C13H -163.2(9) . . . . ?
C11H C12H C13H C14H 18.6(16) . . . . ?
C12H C13H C14H C15H 3.2(16) . . . . ?
C13H C14H C15H C11H -24.3(14) . . . . ?
C12H C11H C15H C14H 35.3(11) . . . . ?
Si1H C11H C15H C14H 165.6(8) . . . . ?
C20H C16H C17H C18H -18.2(14) . . . . ?
Si1H C16H C17H C18H -146.2(10) . . . . ?
C16H C17H C18H C19H 18.5(17) . . . . ?
C17H C18H C19H C20H -10.9(19) . . . . ?
C18H C19H C20H C16H -1.4(18) . . . . ?
C17H C16H C20H C19H 12.4(15) . . . . ?
Si1H C16H C20H C19H 140.6(10) . . . . ?
C35H C31H C32H C33H 32.4(12) . . . . ?
Si2H C31H C32H C33H 166.5(8) . . . . ?
C31H C32H C33H C34H -31.8(15) . . . . ?
C32H C33H C34H C35H 17.9(18) . . . . ?
C33H C34H C35H C31H 3.8(18) . . . . ?
C32H C31H C35H C34H -23.0(15) . . . . ?
Si2H C31H C35H C34H -158.7(11) . . . . ?
C40H C36H C37H C38H -31.7(13) . . . . ?
Si2H C36H C37H C38H -156.5(10) . . . . ?
C36H C37H C38H C39H 21.6(17) . . . . ?
C37H C38H C39H C40H -1.6(19) . . . . ?
C38H C39H C40H C36H -19.9(16) . . . . ?
C37H C36H C40H C39H 33.1(14) . . . . ?
Si2H C36H C40H C39H 154.7(9) . . . . ?
C15I C11I C12I C13I -29.7(14) . . . . ?
Si1I C11I C12I C13I -167.0(11) . . . . ?
C11I C12I C13I C14I 14.4(18) . . . . ?
C12I C13I C14I C15I 8.0(19) . . . . ?
C13I C14I C15I C11I -27.6(16) . . . . ?
C12I C11I C15I C14I 36.3(14) . . . . ?
Si1I C11I C15I C14I 171.3(10) . . . . ?
C20I C16I C17I C18I -38.6(11) . . . . ?
Si1I C16I C17I C18I -163.8(9) . . . . ?
C16I C17I C18I C19I 31.9(15) . . . . ?
C17I C18I C19I C20I -11.2(18) . . . . ?
C18I C19I C20I C16I -15.0(16) . . . . ?
C17I C16I C20I C19I 34.4(13) . . . . ?
Si1I C16I C20I C19I 157.3(9) . . . . ?
C35I C31I C32I C33I 13.6(15) . . . . ?
Si2I C31I C32I C33I 139.1(10) . . . . ?
C31I C32I C33I C34I -3.9(19) . . . . ?
C32I C33I C34I C35I -8(2) . . . . ?
C33I C34I C35I C31I 16.5(19) . . . . ?
C32I C31I C35I C34I -18.9(16) . . . . ?
Si2I C31I C35I C34I -149.8(11) . . . . ?
C40I C36I C37I C38I 14.6(12) . . . . ?
Si2I C36I C37I C38I 143.7(9) . . . . ?
C36I C37I C38I C39I -2.8(16) . . . . ?
C37I C38I C39I C40I -10.7(17) . . . . ?
C38I C39I C40I C36I 20.2(14) . . . . ?
C37I C36I C40I C39I -21.7(12) . . . . ?
Si2I C36I C40I C39I -153.9(8) . . . . ?
O3 Cl1 O1 Zn2A 54.2(15) . . . . ?
O2 Cl1 O1 Zn2A -176.4(13) . . . . ?
O4 Cl1 O1 Zn2A -63.1(14) . . . . ?
O3R Cl1R O1R Zn2A 82.8(19) . . . . ?
O2R Cl1R O1R Zn2A -43.1(19) . . . . ?
O4R Cl1R O1R Zn2A -149.9(16) . . . . ?
O7 Cl2 O5 Zn3A -140.6(17) . . . . ?
O6 Cl2 O5 Zn3A -6(2) . . . . ?
O8 Cl2 O5 Zn3A 101.7(18) . . . . ?
O11 Cl3 O9 Zn2B -163.3(10) . . . . ?
O10 Cl3 O9 Zn2B -19.0(12) . . . . ?
O12 Cl3 O9 Zn2B 84.6(11) . . . . ?
O15 Cl4 O13 Zn3B 53.4(7) . . . . ?
O14 Cl4 O13 Zn3B -179.6(6) . . . . ?
O16 Cl4 O13 Zn3B -66.5(7) . . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
Zn1A N1A C1A C2A -175.8(7) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
N1A C1A C2A Si3A 171.2(9) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
Si3A C2A C3A C4A -172.9(7) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
Zn1A N1A C5A C4A 175.9(7) . . . . ?
C10A N2A C6A C7A 0.0 . . . . ?
Zn2A N2A C6A C7A -178.4(9) . . . . ?
N2A C6A C7A C8A 0.0 . . . . ?
N2A C6A C7A Si3A 177.6(10) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
Si3A C7A C8A C9A -177.5(11) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A N2A 0.0 . . . . ?
C6A N2A C10A C9A 0.0 . . . . ?
Zn2A N2A C10A C9A 178.5(8) . . . . ?
C25A N3A C21A C22A 0.0 . . . . ?
Zn1A N3A C21A C22A 178.1(8) . . . . ?
N3A C21A C22A C23A 0.0 . . . . ?
N3A C21A C22A Si1A -177.6(10) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
Si1A C22A C23A C24A 177.4(11) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N3A 0.0 . . . . ?
C21A N3A C25A C24A 0.0 . . . . ?
Zn1A N3A C25A C24A -178.2(8) . . . . ?
C30A N4A C26A C27A 0.0 . . . . ?
Zn2A N4A C26A C27A -179.9(7) . . . . ?
N4A C26A C27A C28A 0.0 . . . . ?
N4A C26A C27A Si1A 178.3(9) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
Si1A C27A C28A C29A -178.4(8) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A N4A 0.0 . . . . ?
C26A N4A C30A C29A 0.0 . . . . ?
Zn2A N4A C30A C29A 179.9(7) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
Zn2A N1B C1B C2B -173.6(6) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
N1B C1B C2B Si1B -175.9(7) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Si1B C2B C3B C4B 174.9(8) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
Zn2A N1B C5B C4B 173.3(6) . . . . ?
C10B N2B C6B C7B 0.0 . . . . ?
Zn3A N2B C6B C7B 173.6(7) . . . . ?
N2B C6B C7B C8B 0.0 . . . . ?
N2B C6B C7B Si1B 175.7(9) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
Si1B C7B C8B C9B -175.6(9) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B N2B 0.0 . . . . ?
C6B N2B C10B C9B 0.0 . . . . ?
Zn3A N2B C10B C9B -173.1(8) . . . . ?
C25B N3B C21B C22B 0.0 . . . . ?
Zn2A N3B C21B C22B 168.4(9) . . . . ?
N3B C21B C22B C23B 0.0 . . . . ?
N3B C21B C22B Si2B 178.3(11) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
Si2B C22B C23B C24B -178.2(12) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B N3B 0.0 . . . . ?
C21B N3B C25B C24B 0.0 . . . . ?
Zn2A N3B C25B C24B -168.0(10) . . . . ?
C30B N4B C26B C27B 0.0 . . . . ?
Zn3A N4B C26B C27B -173.0(6) . . . . ?
N4B C26B C27B C28B 0.0 . . . . ?
N4B C26B C27B Si2B -179.3(6) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
Si2B C27B C28B C29B 179.2(7) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B N4B 0.0 . . . . ?
C26B N4B C30B C29B 0.0 . . . . ?
Zn3A N4B C30B C29B 173.8(5) . . . . ?
C5C N1C C1C C2C 0.0 . . . . ?
Zn3A N1C C1C C2C -179.5(5) . . . . ?
N1C C1C C2C C3C 0.0 . . . . ?
N1C C1C C2C Si1C 179.0(6) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
Si1C C2C C3C C4C -178.9(6) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C N1C 0.0 . . . . ?
C1C N1C C5C C4C 0.0 . . . . ?
Zn3A N1C C5C C4C 179.5(5) . . . . ?
C10C N2C C6C C7C 0.0 . . . . ?
Zn1A N2C C6C C7C 179.4(4) 2_556 . . . ?
N2C C6C C7C C8C 0.0 . . . . ?
N2C C6C C7C Si1C -177.6(5) . . . . ?
C6C C7C C8C C9C 0.0 . . . . ?
Si1C C7C C8C C9C 177.5(5) . . . . ?
C7C C8C C9C C10C 0.0 . . . . ?
C8C C9C C10C N2C 0.0 . . . . ?
C6C N2C C10C C9C 0.0 . . . . ?
Zn1A N2C C10C C9C -179.4(4) 2_556 . . . ?
C25C N3C C21C C22C 0.0 . . . . ?
Zn3A N3C C21C C22C 179.5(5) . . . . ?
N3C C21C C22C C23C 0.0 . . . . ?
N3C C21C C22C Si2C -175.6(6) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
Si2C C22C C23C C24C 175.2(7) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C N3C 0.0 . . . . ?
C21C N3C C25C C24C 0.0 . . . . ?
Zn3A N3C C25C C24C -179.5(5) . . . . ?
C30C N4C C26C C27C 0.0 . . . . ?
Zn1A N4C C26C C27C -177.9(5) 2_556 . . . ?
N4C C26C C27C C28C 0.0 . . . . ?
N4C C26C C27C Si2C 174.2(6) . . . . ?
C26C C27C C28C C29C 0.0 . . . . ?
Si2C C27C C28C C29C -174.1(6) . . . . ?
C27C C28C C29C C30C 0.0 . . . . ?
C28C C29C C30C N4C 0.0 . . . . ?
C26C N4C C30C C29C 0.0 . . . . ?
Zn1A N4C C30C C29C 177.9(5) 2_556 . . . ?
C5G N1G C1G C2G 0.0 . . . . ?
Zn1B N1G C1G C2G -175.9(3) . . . . ?
N1G C1G C2G C3G 0.0 . . . . ?
N1G C1G C2G Si1G 175.2(3) . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
Si1G C2G C3G C4G -175.2(3) . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C3G C4G C5G N1G 0.0 . . . . ?
C1G N1G C5G C4G 0.0 . . . . ?
Zn1B N1G C5G C4G 176.0(3) . . . . ?
C10G N2G C6G C7G 0.0 . . . . ?
Zn2B N2G C6G C7G 176.9(3) . . . . ?
N2G C6G C7G C8G 0.0 . . . . ?
N2G C6G C7G Si1G -176.6(4) . . . . ?
C6G C7G C8G C9G 0.0 . . . . ?
Si1G C7G C8G C9G 176.4(4) . . . . ?
C7G C8G C9G C10G 0.0 . . . . ?
C8G C9G C10G N2G 0.0 . . . . ?
C6G N2G C10G C9G 0.0 . . . . ?
Zn2B N2G C10G C9G -177.0(3) . . . . ?
C25G N3G C21G C22G 0.0 . . . . ?
Zn1B N3G C21G C22G -176.0(3) . . . . ?
N3G C21G C22G C23G 0.0 . . . . ?
N3G C21G C22G Si2G -178.7(4) . . . . ?
C21G C22G C23G C24G 0.0 . . . . ?
Si2G C22G C23G C24G 178.6(4) . . . . ?
C22G C23G C24G C25G 0.0 . . . . ?
C23G C24G C25G N3G 0.0 . . . . ?
C21G N3G C25G C24G 0.0 . . . . ?
Zn1B N3G C25G C24G 176.1(3) . . . . ?
C30G N4G C26G C27G 0.0 . . . . ?
Zn2B N4G C26G C27G -178.9(3) . . . . ?
N4G C26G C27G C28G 0.0 . . . . ?
N4G C26G C27G Si2G 175.9(4) . . . . ?
C26G C27G C28G C29G 0.0 . . . . ?
Si2G C27G C28G C29G -175.6(4) . . . . ?
C27G C28G C29G C30G 0.0 . . . . ?
C28G C29G C30G N4G 0.0 . . . . ?
C26G N4G C30G C29G 0.0 . . . . ?
Zn2B N4G C30G C29G 178.9(3) . . . . ?
C5H N1H C1H C2H 0.0 . . . . ?
Zn2B N1H C1H C2H -174.9(3) . . . . ?
N1H C1H C2H C3H 0.0 . . . . ?
N1H C1H C2H Si1H 176.0(4) . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
Si1H C2H C3H C4H -175.9(4) . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H N1H 0.0 . . . . ?
C1H N1H C5H C4H 0.0 . . . . ?
Zn2B N1H C5H C4H 175.1(3) . . . . ?
C10H N2H C6H C7H 0.0 . . . . ?
Zn3B N2H C6H C7H 176.4(3) . . . . ?
N2H C6H C7H C8H 0.0 . . . . ?
N2H C6H C7H Si1H 177.7(4) . . . . ?
C6H C7H C8H C9H 0.0 . . . . ?
Si1H C7H C8H C9H -177.5(4) . . . . ?
C7H C8H C9H C10H 0.0 . . . . ?
C8H C9H C10H N2H 0.0 . . . . ?
C6H N2H C10H C9H 0.0 . . . . ?
Zn3B N2H C10H C9H -176.4(3) . . . . ?
C25H N3H C21H C22H 0.0 . . . . ?
Zn2B N3H C21H C22H 177.0(3) . . . . ?
N3H C21H C22H C23H 0.0 . . . . ?
N3H C21H C22H Si2H 173.7(4) . . . . ?
C21H C22H C23H C24H 0.0 . . . . ?
Si2H C22H C23H C24H -173.3(4) . . . . ?
C22H C23H C24H C25H 0.0 . . . . ?
C23H C24H C25H N3H 0.0 . . . . ?
C21H N3H C25H C24H 0.0 . . . . ?
Zn2B N3H C25H C24H -177.1(3) . . . . ?
C30H N4H C26H C27H 0.0 . . . . ?
Zn3B N4H C26H C27H -174.7(3) . . . . ?
N4H C26H C27H C28H 0.0 . . . . ?
N4H C26H C27H Si2H 177.3(4) . . . . ?
C26H C27H C28H C29H 0.0 . . . . ?
Si2H C27H C28H C29H -177.2(4) . . . . ?
C27H C28H C29H C30H 0.0 . . . . ?
C28H C29H C30H N4H 0.0 . . . . ?
C26H N4H C30H C29H 0.0 . . . . ?
Zn3B N4H C30H C29H 174.8(3) . . . . ?
C5I N1I C1I C2I 0.0 . . . . ?
Zn3B N1I C1I C2I -174.0(3) . . . . ?
N1I C1I C2I C3I 0.0 . . . . ?
N1I C1I C2I Si1I 177.8(4) . . . . ?
C1I C2I C3I C4I 0.0 . . . . ?
Si1I C2I C3I C4I -177.7(4) . . . . ?
C2I C3I C4I C5I 0.0 . . . . ?
C3I C4I C5I N1I 0.0 . . . . ?
C1I N1I C5I C4I 0.0 . . . . ?
Zn3B N1I C5I C4I 174.0(3) . . . . ?
C10I N2I C6I C7I 0.0 . . . . ?
Zn1B N2I C6I C7I 179.4(3) 2_556 . . . ?
N2I C6I C7I C8I 0.0 . . . . ?
N2I C6I C7I Si1I 176.5(4) . . . . ?
C6I C7I C8I C9I 0.0 . . . . ?
Si1I C7I C8I C9I -176.4(4) . . . . ?
C7I C8I C9I C10I 0.0 . . . . ?
C8I C9I C10I N2I 0.0 . . . . ?
C6I N2I C10I C9I 0.0 . . . . ?
Zn1B N2I C10I C9I -179.4(3) 2_556 . . . ?
C25I N3I C21I C22I 0.0 . . . . ?
Zn3B N3I C21I C22I 179.4(4) . . . . ?
N3I C21I C22I C23I 0.0 . . . . ?
N3I C21I C22I Si2I -178.9(4) . . . . ?
C21I C22I C23I C24I 0.0 . . . . ?
Si2I C22I C23I C24I 178.9(4) . . . . ?
C22I C23I C24I C25I 0.0 . . . . ?
C23I C24I C25I N3I 0.0 . . . . ?
C21I N3I C25I C24I 0.0 . . . . ?
Zn3B N3I C25I C24I -179.4(4) . . . . ?
C30I N4I C26I C27I 0.0 . . . . ?
Zn1B N4I C26I C27I -177.4(3) 2_556 . . . ?
N4I C26I C27I C28I 0.0 . . . . ?
N4I C26I C27I Si2I 175.4(4) . . . . ?
C26I C27I C28I C29I 0.0 . . . . ?
Si2I C27I C28I C29I -175.4(4) . . . . ?
C27I C28I C29I C30I 0.0 . . . . ?
C28I C29I C30I N4I 0.0 . . . . ?
C26I N4I C30I C29I 0.0 . . . . ?
Zn1B N4I C30I C29I 177.4(3) 2_556 . . . ?
C37A C36A Si1A C22A -49.8(16) . . . . ?
C40A C36A Si1A C22A 147.9(14) . . . . ?
C37A C36A Si1A C31A -178.9(16) . . . . ?
C40A C36A Si1A C31A 18.8(17) . . . . ?
C37A C36A Si1A C27A 66.9(17) . . . . ?
C40A C36A Si1A C27A -95.4(14) . . . . ?
C23A C22A Si1A C36A -107.4(9) . . . . ?
C21A C22A Si1A C36A 70.1(8) . . . . ?
C23A C22A Si1A C31A 16.6(12) . . . . ?
C21A C22A Si1A C31A -166.0(7) . . . . ?
C23A C22A Si1A C27A 140.6(8) . . . . ?
C21A C22A Si1A C27A -41.9(8) . . . . ?
C32A C31A Si1A C36A -69.1(17) . . . . ?
C35A C31A Si1A C36A 167.1(12) . . . . ?
C32A C31A Si1A C22A 167.5(14) . . . . ?
C35A C31A Si1A C22A 43.7(15) . . . . ?
C32A C31A Si1A C27A 42.2(17) . . . . ?
C35A C31A Si1A C27A -81.6(13) . . . . ?
C20B C16B Si1B C11B 178.4(14) . . . . ?
C17B C16B Si1B C11B -51.8(15) . . . . ?
C20B C16B Si1B C7B 46.0(16) . . . . ?
C17B C16B Si1B C7B 175.9(11) . . . . ?
C20B C16B Si1B C2B -52.2(15) . . . . ?
C17B C16B Si1B C2B 77.6(12) . . . . ?
C12B C11B Si1B C16B -54.2(16) . . . . ?
C15B C11B Si1B C16B -165.5(11) . . . . ?
C12B C11B Si1B C7B 75.9(14) . . . . ?
C15B C11B Si1B C7B -35.4(13) . . . . ?
C12B C11B Si1B C2B -171.4(11) . . . . ?
C15B C11B Si1B C2B 77.3(12) . . . . ?
C15C C11C Si1C C7C 51.4(10) . . . . ?
C12C C11C Si1C C7C 172.3(9) . . . . ?
C15C C11C Si1C C16C -70.2(11) . . . . ?
C12C C11C Si1C C16C 50.7(11) . . . . ?
C15C C11C Si1C C2C 169.2(9) . . . . ?
C12C C11C Si1C C2C -69.9(11) . . . . ?
C8C C7C Si1C C11C -102.4(6) . . . . ?
C6C C7C Si1C C11C 75.1(6) . . . . ?
C8C C7C Si1C C16C 21.3(6) . . . . ?
C6C C7C Si1C C16C -161.2(5) . . . . ?
C8C C7C Si1C C2C 137.4(4) . . . . ?
C6C C7C Si1C C2C -45.0(5) . . . . ?
C20C C16C Si1C C11C 170.6(9) . . . . ?
C17C C16C Si1C C11C -65.5(11) . . . . ?
C20C C16C Si1C C7C 48.9(10) . . . . ?
C17C C16C Si1C C7C 172.8(9) . . . . ?
C20C C16C Si1C C2C -67.0(10) . . . . ?
C17C C16C Si1C C2C 56.9(11) . . . . ?
C12G C11G Si1G C16G 172.9(9) . . . . ?
C15G C11G Si1G C16G -66.6(9) . . . . ?
C12G C11G Si1G C7G -65.7(9) . . . . ?
C15G C11G Si1G C7G 54.8(9) . . . . ?
C12G C11G Si1G C2G 50.9(10) . . . . ?
C15G C11G Si1G C2G 171.4(8) . . . . ?
C17G C16G Si1G C11G 171.4(7) . . . . ?
C20G C16G Si1G C11G -65.0(8) . . . . ?
C17G C16G Si1G C7G 51.7(8) . . . . ?
C20G C16G Si1G C7G 175.3(7) . . . . ?
C17G C16G Si1G C2G -65.8(8) . . . . ?
C20G C16G Si1G C2G 57.8(8) . . . . ?
C8G C7G Si1G C11G -95.2(5) . . . . ?
C6G C7G Si1G C11G 81.3(4) . . . . ?
C8G C7G Si1G C16G 24.7(5) . . . . ?
C6G C7G Si1G C16G -158.8(4) . . . . ?
C8G C7G Si1G C2G 144.8(3) . . . . ?
C6G C7G Si1G C2G -38.7(4) . . . . ?
C3G C2G Si1G C11G -172.8(5) . . . . ?
C1G C2G Si1G C11G 12.0(5) . . . . ?
C3G C2G Si1G C16G 66.0(4) . . . . ?
C1G C2G Si1G C16G -109.2(4) . . . . ?
C3G C2G Si1G C7G -54.7(3) . . . . ?
C1G C2G Si1G C7G 130.1(3) . . . . ?
C20H C16H Si1H C11H -176.1(7) . . . . ?
C17H C16H Si1H C11H -53.4(9) . . . . ?
C20H C16H Si1H C7H 60.9(8) . . . . ?
C17H C16H Si1H C7H -176.5(7) . . . . ?
C20H C16H Si1H C2H -54.8(8) . . . . ?
C17H C16H Si1H C2H 67.8(8) . . . . ?
C15H C11H Si1H C16H -175.7(7) . . . . ?
C12H C11H Si1H C16H -52.9(9) . . . . ?
C15H C11H Si1H C7H -52.9(8) . . . . ?
C12H C11H Si1H C7H 69.9(9) . . . . ?
C15H C11H Si1H C2H 63.8(8) . . . . ?
C12H C11H Si1H C2H -173.4(8) . . . . ?
C6H C7H Si1H C16H -166.3(4) . . . . ?
C8H C7H Si1H C16H 11.3(5) . . . . ?
C6H C7H Si1H C11H 70.2(4) . . . . ?
C8H C7H Si1H C11H -112.2(4) . . . . ?
C6H C7H Si1H C2H -48.9(4) . . . . ?
C8H C7H Si1H C2H 128.7(3) . . . . ?
C1H C2H Si1H C16H -95.2(4) . . . . ?
C3H C2H Si1H C16H 80.8(4) . . . . ?
C1H C2H Si1H C11H 26.8(5) . . . . ?
C3H C2H Si1H C11H -157.2(4) . . . . ?
C1H C2H Si1H C7H 146.4(3) . . . . ?
C3H C2H Si1H C7H -37.7(4) . . . . ?
C12I C11I Si1I C2I -163.1(9) . . . . ?
C15I C11I Si1I C2I 68.6(11) . . . . ?
C12I C11I Si1I C7I 80.0(10) . . . . ?
C15I C11I Si1I C7I -48.3(10) . . . . ?
C12I C11I Si1I C16I -40.3(12) . . . . ?
C15I C11I Si1I C16I -168.5(9) . . . . ?
C1I C2I Si1I C11I 9.4(5) . . . . ?
C3I C2I Si1I C11I -172.9(5) . . . . ?
C1I C2I Si1I C7I 124.5(3) . . . . ?
C3I C2I Si1I C7I -57.7(4) . . . . ?
C1I C2I Si1I C16I -114.1(4) . . . . ?
C3I C2I Si1I C16I 63.6(5) . . . . ?
C6I C7I Si1I C11I 78.8(5) . . . . ?
C8I C7I Si1I C11I -104.8(4) . . . . ?
C6I C7I Si1I C2I -39.8(4) . . . . ?
C8I C7I Si1I C2I 136.6(3) . . . . ?
C6I C7I Si1I C16I -160.7(4) . . . . ?
C8I C7I Si1I C16I 15.7(5) . . . . ?
C2 C1 N1 Zn1A -177(4) . . . . ?
C40B C36B Si2B C31B -174.9(12) . . . . ?
C37B C36B Si2B C31B -56.6(14) . . . . ?
C40B C36B Si2B C22B 59.2(14) . . . . ?
C37B C36B Si2B C22B 177.5(12) . . . . ?
C40B C36B Si2B C27B -48.1(13) . . . . ?
C37B C36B Si2B C27B 70.2(14) . . . . ?
C35C C31C Si2C C27C 176.0(15) . . . . ?
C32C C31C Si2C C27C 32(2) . . . . ?
C35C C31C Si2C C36C -59.3(19) . . . . ?
C32C C31C Si2C C36C 156.7(16) . . . . ?
C35C C31C Si2C C22C 63.1(17) . . . . ?
C32C C31C Si2C C22C -80.8(17) . . . . ?
C28C C27C Si2C C31C -163.1(9) . . . . ?
C26C C27C Si2C C31C 22.7(10) . . . . ?
C28C C27C Si2C C36C 71.9(7) . . . . ?
C26C C27C Si2C C36C -102.2(6) . . . . ?
C28C C27C Si2C C22C -49.3(6) . . . . ?
C26C C27C Si2C C22C 136.5(4) . . . . ?
C35G C31G Si2G C22G 169.6(6) . . . . ?
C32G C31G Si2G C22G 49.5(8) . . . . ?
C35G C31G Si2G C27G -75.1(7) . . . . ?
C32G C31G Si2G C27G 164.8(7) . . . . ?
C35G C31G Si2G C36G 48.7(8) . . . . ?
C32G C31G Si2G C36G -71.4(8) . . . . ?
C21G C22G Si2G C31G 71.1(4) . . . . ?
C23G C22G Si2G C31G -107.6(4) . . . . ?
C21G C22G Si2G C27G -46.5(4) . . . . ?
C23G C22G Si2G C27G 134.9(3) . . . . ?
C21G C22G Si2G C36G -165.0(4) . . . . ?
C23G C22G Si2G C36G 16.3(5) . . . . ?
C28G C27G Si2G C31G -170.2(4) . . . . ?
C26G C27G Si2G C31G 14.1(4) . . . . ?
C28G C27G Si2G C22G -56.6(4) . . . . ?
C26G C27G Si2G C22G 127.7(3) . . . . ?
C28G C27G Si2G C36G 62.7(4) . . . . ?
C26G C27G Si2G C36G -113.0(4) . . . . ?
C28H C27H Si2H C31H -152.9(5) . . . . ?
C26H C27H Si2H C31H 29.8(5) . . . . ?
C28H C27H Si2H C22H -34.8(4) . . . . ?
C26H C27H Si2H C22H 148.0(3) . . . . ?
C28H C27H Si2H C36H 79.4(4) . . . . ?
C26H C27H Si2H C36H -97.8(4) . . . . ?
C35I C31I Si2I C36I -62.9(9) . . . . ?
C32I C31I Si2I C36I 174.0(8) . . . . ?
C35I C31I Si2I C27I 176.4(8) . . . . ?
C32I C31I Si2I C27I 53.2(9) . . . . ?
C35I C31I Si2I C22I 59.1(9) . . . . ?
C32I C31I Si2I C22I -64.1(9) . . . . ?
C40I C36I Si2I C31I -59.8(8) . . . . ?
C37I C36I Si2I C31I 175.7(7) . . . . ?
C40I C36I Si2I C27I 62.1(7) . . . . ?
C37I C36I Si2I C27I -62.3(8) . . . . ?
C40I C36I Si2I C22I 177.5(6) . . . . ?
C37I C36I Si2I C22I 53.0(8) . . . . ?
C28I C27I Si2I C31I -176.3(4) . . . . ?
C26I C27I Si2I C31I 8.3(5) . . . . ?
C28I C27I Si2I C36I 62.8(4) . . . . ?
C26I C27I Si2I C36I -112.6(4) . . . . ?
C28I C27I Si2I C22I -55.5(3) . . . . ?
C26I C27I Si2I C22I 129.2(3) . . . . ?
C1A C2A Si3A C11A 27.1(9) . . . . ?
C3A C2A Si3A C11A -160.9(6) . . . . ?
C1A C2A Si3A C7A 129.0(7) . . . . ?
C3A C2A Si3A C7A -59.1(8) . . . . ?
C1A C2A Si3A C20A -91.4(11) . . . . ?
C3A C2A Si3A C20A 80.5(10) . . . . ?
C15A C11A Si3A C2A 0.6(16) . . . . ?
C12A C11A Si3A C2A -168.7(11) . . . . ?
C15A C11A Si3A C7A -112.1(15) . . . . ?
C12A C11A Si3A C7A 78.6(11) . . . . ?
C15A C11A Si3A C20A 127.2(15) . . . . ?
C12A C11A Si3A C20A -42.2(13) . . . . ?
C6A C7A Si3A C2A -33.4(10) . . . . ?
C8A C7A Si3A C2A 144.2(8) . . . . ?
C6A C7A Si3A C11A 73.9(8) . . . . ?
C8A C7A Si3A C11A -108.5(8) . . . . ?
C6A C7A Si3A C20A -173.8(9) . . . . ?
C8A C7A Si3A C20A 3.8(12) . . . . ?
