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#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571013.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_1571013
loop_
_publ_author_name
'Juda, Cristin E.'
'Handford, Rex C.'
'Bartholomew, Amymarie K.'
'Powers, Tamara M.'
'Gu, Nina X.'
'Meyer, Elisabeth'
'Roth, Nikolaj'
'Chen, Yu-Sheng'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Cluster dynamics of heterometallic trinuclear clusters during ligand
 substitution, redox chemistry, and group transfer processes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8242
_journal_page_last               8248
_journal_paper_doi               10.1039/d3sc03606e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C58 H102 Cl N7 Si3 Zn3'
_chemical_formula_weight         1213.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1744(9)
_cell_length_b                   19.1482(7)
_cell_length_c                   27.5979(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4635
_cell_measurement_theta_min      2.3575
_cell_volume                     14360.3(9)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            205391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         1.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+9.8825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9744
_reflns_number_total             12718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           cj45_070815_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571013
_shelx_shelxl_version_number     2014/7
_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   0.663
_shelx_estimated_absorpt_t_max   0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.40561(2) 0.67492(2) 0.38372(2) 0.01913(8) Uani 1 1 d . . . . .
Zn02 Zn 0.38239(2) 0.61850(2) 0.28422(2) 0.01883(8) Uani 1 1 d . . . . .
Zn03 Zn 0.30265(2) 0.66767(2) 0.35087(2) 0.01996(8) Uani 1 1 d . . . . .
Cl1 Cl 0.37094(2) 0.74313(3) 0.30896(2) 0.01767(13) Uani 1 1 d . . . . .
Si2 Si 0.20920(3) 0.75857(4) 0.33329(3) 0.02161(16) Uani 1 1 d . . . . .
Si1 Si 0.43448(3) 0.61319(4) 0.18096(3) 0.02267(17) Uani 1 1 d . . . . .
Si3 Si 0.46039(3) 0.79580(4) 0.43841(3) 0.02800(18) Uani 1 1 d . . . . .
N3 N 0.31734(7) 0.58607(10) 0.30527(7) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.42513(7) 0.59575(10) 0.34371(7) 0.0172(5) Uani 1 1 d . . . . .
N6 N 0.41156(8) 0.73962(11) 0.43606(7) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.43859(7) 0.60824(11) 0.24290(7) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.33815(7) 0.64296(11) 0.40977(7) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.24521(7) 0.69028(11) 0.31448(7) 0.0210(5) Uani 1 1 d . . . . .
N7 N 0.62249(8) 0.39016(11) 0.31764(8) 0.0281(5) Uani 1 1 d . . . . .
C19 C 0.27823(9) 0.59094(13) 0.26982(9) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.47433(9) 0.59708(13) 0.32342(9) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.32071(9) 0.51815(13) 0.33227(9) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.2988 0.4839 0.3155 0.028 Uiso 1 1 calc R U . . .
C31 C 0.33228(9) 0.68487(13) 0.45296(9) 0.0227(6) Uani 1 1 d . . . . .
C23 C 0.20774(9) 0.65150(13) 0.23726(9) 0.0226(6) Uani 1 1 d . . . . .
H23 H 0.1834 0.6870 0.2393 0.027 Uiso 1 1 calc R U . . .
C24 C 0.24274(9) 0.64576(13) 0.27474(9) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.56268(9) 0.60066(14) 0.33535(10) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.5902 0.5992 0.3565 0.031 Uiso 1 1 calc R U . . .
C36 C 0.36940(9) 0.73439(13) 0.46483(9) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.47991(9) 0.60469(13) 0.27239(9) 0.0190(6) Uani 1 1 d . . . . .
C4 C 0.37318(9) 0.48731(13) 0.33280(10) 0.0237(6) Uani 1 1 d . . . . .
H4A H 0.3713 0.4383 0.3440 0.028 Uiso 1 1 calc R U . . .
H4B H 0.3860 0.4869 0.2992 0.028 Uiso 1 1 calc R U . . .
C3 C 0.41011(9) 0.52681(13) 0.36519(9) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.4404 0.4974 0.3676 0.026 Uiso 1 1 calc R U . . .
C10 C 0.56890(9) 0.60887(13) 0.28596(9) 0.0247(6) Uani 1 1 d . . . . .
H10 H 0.6011 0.6137 0.2730 0.030 Uiso 1 1 calc R U . . .
C8 C 0.51493(9) 0.59458(13) 0.35329(9) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.5102 0.5885 0.3871 0.027 Uiso 1 1 calc R U . . .
C20 C 0.27625(9) 0.54582(14) 0.23038(9) 0.0250(6) Uani 1 1 d . . . . .
H20 H 0.2992 0.5085 0.2284 0.030 Uiso 1 1 calc R U . . .
C43 C 0.63663(11) 0.44739(14) 0.28196(10) 0.0302(7) Uani 1 1 d . . . . .
H43A H 0.6102 0.4830 0.2820 0.036 Uiso 1 1 calc R U . . .
H43B H 0.6669 0.4703 0.2940 0.036 Uiso 1 1 calc R U . . .
C22 C 0.20756(9) 0.60735(14) 0.19766(10) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.1838 0.6137 0.1728 0.032 Uiso 1 1 calc R U . . .
C51 C 0.66103(10) 0.33309(14) 0.31976(10) 0.0290(6) Uani 1 1 d . . . . .
H51A H 0.6634 0.3113 0.2873 0.035 Uiso 1 1 calc R U . . .
H51B H 0.6495 0.2967 0.3425 0.035 Uiso 1 1 calc R U . . .
C27 C 0.15262(9) 0.72674(14) 0.36716(10) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.30233(9) 0.52535(14) 0.38451(9) 0.0249(6) Uani 1 1 d . . . . .
H6A H 0.2970 0.4780 0.3979 0.030 Uiso 1 1 calc R U . . .
H6B H 0.2701 0.5494 0.3840 0.030 Uiso 1 1 calc R U . . .
C1 C 0.33681(9) 0.56538(13) 0.41863(9) 0.0236(6) Uani 1 1 d . . . . .
H1 H 0.3243 0.5582 0.4523 0.028 Uiso 1 1 calc R U . . .
C35 C 0.36122(10) 0.77518(15) 0.50654(9) 0.0276(6) Uani 1 1 d . . . . .
H35 H 0.3850 0.8091 0.5155 0.033 Uiso 1 1 calc R U . . .
C21 C 0.24168(9) 0.55406(15) 0.19394(10) 0.0272(6) Uani 1 1 d . . . . .
H21 H 0.2414 0.5236 0.1668 0.033 Uiso 1 1 calc R U . . .
C32 C 0.29098(10) 0.67796(15) 0.48223(9) 0.0272(6) Uani 1 1 d . . . . .
H32 H 0.2666 0.6445 0.4738 0.033 Uiso 1 1 calc R U . . .
C2 C 0.38857(9) 0.53294(14) 0.41638(9) 0.0232(6) Uani 1 1 d . . . . .
H2A H 0.4111 0.5616 0.4363 0.028 Uiso 1 1 calc R U . . .
H2B H 0.3873 0.4858 0.4310 0.028 Uiso 1 1 calc R U . . .
C44 C 0.64539(11) 0.42461(15) 0.23020(10) 0.0334(7) Uani 1 1 d . . . . .
H44A H 0.6174 0.3960 0.2188 0.040 Uiso 1 1 calc R U . . .
H44B H 0.6756 0.3958 0.2284 0.040 Uiso 1 1 calc R U . . .
C15 C 0.44503(10) 0.52603(15) 0.15001(10) 0.0307(7) Uani 1 1 d . . . . .
C11 C 0.52853(9) 0.61008(14) 0.25517(9) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.5339 0.6147 0.2213 0.029 Uiso 1 1 calc R U . . .
C25 C 0.18975(11) 0.81933(14) 0.28349(10) 0.0325(7) Uani 1 1 d . . . . .
H25A H 0.2181 0.8301 0.2629 0.049 Uiso 1 1 calc R U . . .
H25B H 0.1769 0.8626 0.2976 0.049 Uiso 1 1 calc R U . . .
H25C H 0.1641 0.7970 0.2639 0.049 Uiso 1 1 calc R U . . .
C14 C 0.47706(10) 0.67992(14) 0.15407(10) 0.0307(7) Uani 1 1 d . . . . .
H14A H 0.4894 0.7107 0.1797 0.046 Uiso 1 1 calc R U . . .
H14B H 0.4592 0.7077 0.1300 0.046 Uiso 1 1 calc R U . . .
H14C H 0.5048 0.6562 0.1385 0.046 Uiso 1 1 calc R U . . .
C47 C 0.57442(10) 0.35570(15) 0.30208(11) 0.0324(7) Uani 1 1 d . . . . .
H47A H 0.5800 0.3311 0.2710 0.039 Uiso 1 1 calc R U . . .
H47B H 0.5654 0.3201 0.3265 0.039 Uiso 1 1 calc R U . . .
C34 C 0.31954(11) 0.76738(16) 0.53497(10) 0.0342(7) Uani 1 1 d . . . . .
H34 H 0.3152 0.7960 0.5628 0.041 Uiso 1 1 calc R U . . .
C45 C 0.65090(11) 0.48909(15) 0.19812(10) 0.0336(7) Uani 1 1 d . . . . .
H45A H 0.6203 0.5170 0.2000 0.040 Uiso 1 1 calc R U . . .
H45B H 0.6781 0.5182 0.2108 0.040 Uiso 1 1 calc R U . . .
C13 C 0.37003(10) 0.64212(15) 0.16762(10) 0.0322(7) Uani 1 1 d . . . . .
H13A H 0.3471 0.6040 0.1749 0.048 Uiso 1 1 calc R U . . .
H13B H 0.3673 0.6547 0.1333 0.048 Uiso 1 1 calc R U . . .
H13C H 0.3619 0.6828 0.1877 0.048 Uiso 1 1 calc R U . . .
C30 C 0.12189(10) 0.67949(16) 0.33419(11) 0.0368(7) Uani 1 1 d . . . . .
H30A H 0.1090 0.7069 0.3070 0.055 Uiso 1 1 calc R U . . .
H30B H 0.0944 0.6598 0.3527 0.055 Uiso 1 1 calc R U . . .
H30C H 0.1426 0.6416 0.3218 0.055 Uiso 1 1 calc R U . . .
C33 C 0.28422(10) 0.71844(16) 0.52326(10) 0.0323(7) Uani 1 1 d . . . . .
H33 H 0.2558 0.7126 0.5430 0.039 Uiso 1 1 calc R U . . .
C52 C 0.71230(10) 0.35589(15) 0.33522(11) 0.0348(7) Uani 1 1 d . . . . .
H52A H 0.7107 0.3786 0.3674 0.042 Uiso 1 1 calc R U . . .
H52B H 0.7254 0.3902 0.3117 0.042 Uiso 1 1 calc R U . . .
C38 C 0.48775(11) 0.79502(16) 0.37626(10) 0.0359(7) Uani 1 1 d . . . . .
H38A H 0.4950 0.7468 0.3667 0.054 Uiso 1 1 calc R U . . .
H38B H 0.5182 0.8223 0.3762 0.054 Uiso 1 1 calc R U . . .
H38C H 0.4644 0.8155 0.3533 0.054 Uiso 1 1 calc R U . . .
C26 C 0.24818(10) 0.80999(14) 0.37624(11) 0.0331(7) Uani 1 1 d . . . . .
H26A H 0.2582 0.7801 0.4033 0.050 Uiso 1 1 calc R U . . .
H26B H 0.2293 0.8498 0.3886 0.050 Uiso 1 1 calc R U . . .
H26C H 0.2775 0.8270 0.3593 0.050 Uiso 1 1 calc R U . . .
C29 C 0.16868(11) 0.68386(16) 0.41146(11) 0.0375(8) Uani 1 1 d . . . . .
H29A H 0.1896 0.6451 0.4009 0.056 Uiso 1 1 calc R U . . .
H29B H 0.1395 0.6654 0.4280 0.056 Uiso 1 1 calc R U . . .
H29C H 0.1872 0.7138 0.4338 0.056 Uiso 1 1 calc R U . . .
C53 C 0.74627(11) 0.29256(16) 0.33753(11) 0.0370(7) Uani 1 1 d . . . . .
H53A H 0.7329 0.2587 0.3612 0.044 Uiso 1 1 calc R U . . .
H53B H 0.7469 0.2695 0.3054 0.044 Uiso 1 1 calc R U . . .
C39 C 0.50939(11) 0.76542(18) 0.48247(11) 0.0407(8) Uani 1 1 d . . . . .
C55 C 0.61713(12) 0.42568(15) 0.36669(9) 0.0346(7) Uani 1 1 d . . . . .
H55A H 0.6486 0.4490 0.3746 0.042 Uiso 1 1 calc R U . . .
H55B H 0.5917 0.4624 0.3639 0.042 Uiso 1 1 calc R U . . .
C28 C 0.12090(11) 0.78817(16) 0.38430(11) 0.0385(8) Uani 1 1 d . . . . .
H28A H 0.1407 0.8192 0.4047 0.058 Uiso 1 1 calc R U . . .
H28B H 0.0929 0.7705 0.4030 0.058 Uiso 1 1 calc R U . . .
H28C H 0.1088 0.8141 0.3561 0.058 Uiso 1 1 calc R U . . .
C16 C 0.49686(11) 0.49843(16) 0.16055(11) 0.0394(8) Uani 1 1 d . . . . .
H16A H 0.5213 0.5312 0.1477 0.059 Uiso 1 1 calc R U . . .
H16B H 0.5011 0.4528 0.1450 0.059 Uiso 1 1 calc R U . . .
H16C H 0.5013 0.4936 0.1956 0.059 Uiso 1 1 calc R U . . .
C37 C 0.44287(12) 0.88824(15) 0.45330(11) 0.0421(8) Uani 1 1 d . . . . .
H37A H 0.4114 0.8996 0.4378 0.063 Uiso 1 1 calc R U . . .
H37B H 0.4684 0.9201 0.4414 0.063 Uiso 1 1 calc R U . . .
H37C H 0.4396 0.8933 0.4885 0.063 Uiso 1 1 calc R U . . .
C18 C 0.40745(12) 0.47218(15) 0.16802(12) 0.0460(8) Uani 1 1 d . . . . .
H18A H 0.4098 0.4680 0.2033 0.069 Uiso 1 1 calc R U . . .
H18B H 0.4143 0.4268 0.1531 0.069 Uiso 1 1 calc R U . . .
H18C H 0.3742 0.4874 0.1591 0.069 Uiso 1 1 calc R U . . .
C49 C 0.48274(11) 0.36550(17) 0.29252(11) 0.0420(8) Uani 1 1 d . . . . .
H49A H 0.4790 0.3364 0.3220 0.050 Uiso 1 1 calc R U . . .
H49B H 0.4554 0.3997 0.2922 0.050 Uiso 1 1 calc R U . . .
C50 C 0.47803(12) 0.31950(18) 0.24900(11) 0.0466(8) Uani 1 1 d . . . . .
H50A H 0.4820 0.3476 0.2196 0.070 Uiso 1 1 calc R U . . .
H50B H 0.4455 0.2975 0.2489 0.070 Uiso 1 1 calc R U . . .
H50C H 0.5035 0.2833 0.2500 0.070 Uiso 1 1 calc R U . . .
C56 C 0.60344(13) 0.37800(18) 0.40855(10) 0.0478(9) Uani 1 1 d . . . . .
H56A H 0.6289 0.3416 0.4128 0.057 Uiso 0.803(8) 1 calc R U P A 1
H56B H 0.5716 0.3547 0.4018 0.057 Uiso 0.803(8) 1 calc R U P A 1
H56C H 0.5850 0.3385 0.3942 0.057 Uiso 0.197(8) 1 calc R U P A 2
H56D H 0.6347 0.3584 0.4209 0.057 Uiso 0.197(8) 1 calc R U P A 2
C48 C 0.53131(11) 0.40516(17) 0.29582(12) 0.0428(8) Uani 1 1 d . . . . .
H48A H 0.5360 0.4331 0.2660 0.051 Uiso 1 1 calc R U . . .
H48B H 0.5301 0.4378 0.3236 0.051 Uiso 1 1 calc R U . . .
C17 C 0.43959(13) 0.53386(17) 0.09485(10) 0.0461(9) Uani 1 1 d . . . . .
H17A H 0.4071 0.5532 0.0873 0.069 Uiso 1 1 calc R U . . .
H17B H 0.4430 0.4880 0.0794 0.069 Uiso 1 1 calc R U . . .
H17C H 0.4652 0.5653 0.0826 0.069 Uiso 1 1 calc R U . . .
C46 C 0.66124(14) 0.47188(18) 0.14575(11) 0.0535(10) Uani 1 1 d . . . . .
H46A H 0.6624 0.5151 0.1268 0.080 Uiso 1 1 calc R U . . .
H46B H 0.6351 0.4416 0.1332 0.080 Uiso 1 1 calc R U . . .
H46C H 0.6929 0.4478 0.1433 0.080 Uiso 1 1 calc R U . . .
C40 C 0.48828(12) 0.7626(2) 0.53388(11) 0.0569(10) Uani 1 1 d . . . . .
H40A H 0.4786 0.8097 0.5440 0.085 Uiso 1 1 calc R U . . .
H40B H 0.5133 0.7445 0.5561 0.085 Uiso 1 1 calc R U . . .
H40C H 0.4594 0.7319 0.5344 0.085 Uiso 1 1 calc R U . . .
C54 C 0.79862(12) 0.31193(19) 0.35205(12) 0.0493(9) Uani 1 1 d . . . . .
H54A H 0.8122 0.3450 0.3285 0.074 Uiso 1 1 calc R U . . .
H54B H 0.8190 0.2698 0.3527 0.074 Uiso 1 1 calc R U . . .
H54C H 0.7983 0.3334 0.3843 0.074 Uiso 1 1 calc R U . . .
C42 C 0.52731(12) 0.69183(19) 0.46924(12) 0.0539(10) Uani 1 1 d . . . . .
H42A H 0.4992 0.6599 0.4680 0.081 Uiso 1 1 calc R U . . .
H42B H 0.5507 0.6756 0.4938 0.081 Uiso 1 1 calc R U . . .
H42C H 0.5435 0.6930 0.4375 0.081 Uiso 1 1 calc R U . . .
C41 C 0.55352(13) 0.8161(2) 0.48189(14) 0.0704(12) Uani 1 1 d . . . . .
H41A H 0.5671 0.8186 0.4490 0.106 Uiso 1 1 calc R U . . .
H41B H 0.5789 0.7992 0.5042 0.106 Uiso 1 1 calc R U . . .
H41C H 0.5426 0.8626 0.4921 0.106 Uiso 1 1 calc R U . . .
C57 C 0.5993(2) 0.4228(3) 0.45524(16) 0.0427(13) Uani 0.803(8) 1 d . . P A 1
H57A H 0.5964 0.3912 0.4835 0.051 Uiso 0.803(8) 1 calc R U P A 1
H57B H 0.6300 0.4501 0.4591 0.051 Uiso 0.803(8) 1 calc R U P A 1
C58 C 0.5561(3) 0.4727(4) 0.45542(18) 0.096(3) Uani 0.803(8) 1 d . . P A 1
H58A H 0.5605 0.5078 0.4299 0.144 Uiso 0.803(8) 1 calc R U P A 1
H58B H 0.5540 0.4960 0.4870 0.144 Uiso 0.803(8) 1 calc R U P A 1
H58C H 0.5256 0.4466 0.4495 0.144 Uiso 0.803(8) 1 calc R U P A 1
C57A C 0.5758(9) 0.3999(12) 0.4505(7) 0.0427(13) Uani 0.197(8) 1 d . . P A 2
H57C H 0.5948 0.4369 0.4673 0.051 Uiso 0.197(8) 1 calc R U P A 2
H57D H 0.5734 0.3598 0.4730 0.051 Uiso 0.197(8) 1 calc R U P A 2
C58A C 0.5257(11) 0.4266(17) 0.4416(8) 0.096(3) Uani 0.197(8) 1 d . . P A 2
H58D H 0.5068 0.3917 0.4236 0.144 Uiso 0.197(8) 1 calc R U P A 2
H58E H 0.5276 0.4698 0.4228 0.144 Uiso 0.197(8) 1 calc R U P A 2
H58F H 0.5095 0.4359 0.4727 0.144 Uiso 0.197(8) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N6 Zn01 N1 155.51(9) . . ?
N6 Zn01 N5 90.23(8) . . ?
N1 Zn01 N5 102.04(8) . . ?
N6 Zn01 Cl1 107.63(6) . . ?
N1 Zn01 Cl1 92.26(6) . . ?
N5 Zn01 Cl1 95.91(6) . . ?
N6 Zn01 Zn03 110.11(6) . . ?
N1 Zn01 Zn03 92.72(6) . . ?
N5 Zn01 Zn03 41.28(6) . . ?
Cl1 Zn01 Zn03 55.859(15) . . ?
N6 Zn01 Zn02 159.75(6) . . ?
N1 Zn01 Zn02 42.51(6) . . ?
N5 Zn01 Zn02 91.44(6) . . ?
Cl1 Zn01 Zn02 52.125(15) . . ?
Zn03 Zn01 Zn02 60.276(9) . . ?
N2 Zn02 N3 149.55(9) . . ?
N2 Zn02 N1 90.19(8) . . ?
N3 Zn02 N1 101.85(8) . . ?
N2 Zn02 Cl1 111.06(7) . . ?
N3 Zn02 Cl1 96.27(6) . . ?
N1 Zn02 Cl1 93.11(6) . . ?
N2 Zn02 Zn03 167.07(7) . . ?
N3 Zn02 Zn03 42.73(6) . . ?
N1 Zn02 Zn03 89.13(5) . . ?
Cl1 Zn02 Zn03 56.107(15) . . ?
N2 Zn02 Zn01 114.30(6) . . ?
N3 Zn02 Zn01 91.85(6) . . ?
N1 Zn02 Zn01 39.79(5) . . ?
Cl1 Zn02 Zn01 55.670(15) . . ?
Zn03 Zn02 Zn01 58.649(9) . . ?
N4 Zn03 N5 154.19(9) . . ?
N4 Zn03 N3 90.52(8) . . ?
N5 Zn03 N3 103.37(8) . . ?
N4 Zn03 Cl1 102.83(6) . . ?
N5 Zn03 Cl1 98.71(6) . . ?
N3 Zn03 Cl1 90.66(6) . . ?
N4 Zn03 Zn01 158.40(6) . . ?
N5 Zn03 Zn01 44.29(6) . . ?
N3 Zn03 Zn01 92.30(6) . . ?
Cl1 Zn03 Zn01 55.739(15) . . ?
N4 Zn03 Zn02 109.90(6) . . ?
N5 Zn03 Zn02 94.47(6) . . ?
N3 Zn03 Zn02 40.60(6) . . ?
Cl1 Zn03 Zn02 52.402(15) . . ?
Zn01 Zn03 Zn02 61.075(10) . . ?
Zn02 Cl1 Zn01 72.205(18) . . ?
Zn02 Cl1 Zn03 71.490(18) . . ?
Zn01 Cl1 Zn03 68.402(17) . . ?
N4 Si2 C26 105.69(11) . . ?
N4 Si2 C25 114.33(11) . . ?
C26 Si2 C25 107.30(14) . . ?
N4 Si2 C27 111.49(11) . . ?
C26 Si2 C27 108.39(13) . . ?
C25 Si2 C27 109.35(12) . . ?
N2 Si1 C13 105.85(11) . . ?
N2 Si1 C14 113.04(12) . . ?
C13 Si1 C14 107.30(13) . . ?
N2 Si1 C15 112.97(12) . . ?
C13 Si1 C15 108.24(13) . . ?
C14 Si1 C15 109.14(13) . . ?
N6 Si3 C38 105.59(12) . . ?
N6 Si3 C37 113.87(13) . . ?
C38 Si3 C37 108.00(14) . . ?
N6 Si3 C39 112.13(13) . . ?
C38 Si3 C39 107.87(14) . . ?
C37 Si3 C39 109.09(14) . . ?
C19 N3 C5 115.85(19) . . ?
C19 N3 Zn02 116.18(15) . . ?
C5 N3 Zn02 111.48(14) . . ?
C19 N3 Zn03 102.90(15) . . ?
C5 N3 Zn03 111.59(15) . . ?
Zn02 N3 Zn03 96.67(9) . . ?
C7 N1 C3 114.70(19) . . ?
C7 N1 Zn01 117.14(15) . . ?
C3 N1 Zn01 112.69(14) . . ?
C7 N1 Zn02 102.04(14) . . ?
C3 N1 Zn02 110.31(14) . . ?
Zn01 N1 Zn02 97.69(8) . . ?
C36 N6 Si3 131.29(18) . . ?
C36 N6 Zn01 108.29(16) . . ?
Si3 N6 Zn01 120.18(11) . . ?
C12 N2 Si1 129.75(17) . . ?
C12 N2 Zn02 107.50(15) . . ?
Si1 N2 Zn02 122.36(11) . . ?
C31 N5 C1 114.27(19) . . ?
C31 N5 Zn03 119.90(16) . . ?
C1 N5 Zn03 111.28(15) . . ?
C31 N5 Zn01 102.75(15) . . ?
C1 N5 Zn01 111.77(15) . . ?
Zn03 N5 Zn01 94.43(8) . . ?
C24 N4 Si2 132.77(17) . . ?
C24 N4 Zn03 108.42(15) . . ?
Si2 N4 Zn03 118.77(11) . . ?
C51 N7 C55 110.8(2) . . ?
C51 N7 C43 111.7(2) . . ?
C55 N7 C43 106.1(2) . . ?
C51 N7 C47 106.9(2) . . ?
C55 N7 C47 111.2(2) . . ?
C43 N7 C47 110.2(2) . . ?
C20 C19 C24 120.2(2) . . ?
C20 C19 N3 121.1(2) . . ?
C24 C19 N3 118.5(2) . . ?
C8 C7 C12 120.7(2) . . ?
C8 C7 N1 120.4(2) . . ?
C12 C7 N1 118.8(2) . . ?
N3 C5 C6 111.7(2) . . ?
N3 C5 C4 113.1(2) . . ?
C6 C5 C4 109.1(2) . . ?
N3 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C4 C5 H5 107.6 . . ?
C32 C31 C36 120.2(2) . . ?
C32 C31 N5 121.0(2) . . ?
C36 C31 N5 118.8(2) . . ?
C22 C23 C24 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
N4 C24 C23 124.3(2) . . ?
N4 C24 C19 119.4(2) . . ?
C23 C24 C19 116.2(2) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N6 C36 C35 123.6(2) . . ?
N6 C36 C31 119.9(2) . . ?
C35 C36 C31 116.5(2) . . ?
N2 C12 C11 123.9(2) . . ?
N2 C12 C7 119.9(2) . . ?
C11 C12 C7 116.2(2) . . ?
C3 C4 C5 114.8(2) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
N1 C3 C2 113.5(2) . . ?
N1 C3 C4 112.3(2) . . ?
C2 C3 C4 108.8(2) . . ?
N1 C3 H3 107.3 . . ?
C2 C3 H3 107.3 . . ?
C4 C3 H3 107.3 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C7 C8 C9 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C44 C43 N7 116.3(2) . . ?
C44 C43 H43A 108.2 . . ?
N7 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
N7 C43 H43B 108.2 . . ?
H43A C43 H43B 107.4 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N7 C51 C52 115.9(2) . . ?
N7 C51 H51A 108.3 . . ?
C52 C51 H51A 108.3 . . ?
N7 C51 H51B 108.3 . . ?
C52 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C30 C27 C28 109.3(2) . . ?
C30 C27 C29 108.2(2) . . ?
C28 C27 C29 108.9(2) . . ?
C30 C27 Si2 109.79(19) . . ?
C28 C27 Si2 111.14(19) . . ?
C29 C27 Si2 109.45(18) . . ?
C5 C6 C1 115.1(2) . . ?
C5 C6 H6A 108.5 . . ?
C1 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N5 C1 C6 114.1(2) . . ?
N5 C1 C2 111.7(2) . . ?
C6 C1 C2 109.4(2) . . ?
N5 C1 H1 107.1 . . ?
C6 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C3 C2 C1 114.6(2) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C43 C44 C45 109.3(2) . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C16 C15 C18 108.6(2) . . ?
C16 C15 C17 108.1(2) . . ?
C18 C15 C17 108.8(3) . . ?
C16 C15 Si1 110.91(19) . . ?
C18 C15 Si1 110.18(19) . . ?
C17 C15 Si1 110.2(2) . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C48 C47 N7 115.1(2) . . ?
C48 C47 H47A 108.5 . . ?
N7 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
N7 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C46 C45 C44 113.4(2) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C51 C52 C53 109.7(2) . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C54 C53 C52 112.5(3) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C40 C39 C42 107.9(3) . . ?
C40 C39 C41 108.8(3) . . ?
C42 C39 C41 109.2(3) . . ?
C40 C39 Si3 110.0(2) . . ?
C42 C39 Si3 110.6(2) . . ?
C41 C39 Si3 110.3(2) . . ?
C56 C55 N7 115.6(2) . . ?
C56 C55 H55A 108.4 . . ?
N7 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
N7 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C50 C49 C48 114.5(3) . . ?
C50 C49 H49A 108.6 . . ?
C48 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C57A C56 C55 124.3(9) . . ?
C55 C56 C57 108.5(3) . . ?
C55 C56 H56A 110.0 . . ?
C57 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
C57 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C57A C56 H56C 106.3 . . ?
C55 C56 H56C 106.3 . . ?
C57A C56 H56D 106.3 . . ?
C55 C56 H56D 106.3 . . ?
H56C C56 H56D 106.4 . . ?
C47 C48 C49 111.4(3) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C58 C57 C56 114.0(4) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C57A C58A 116.5(16) . . ?
C56 C57A H57C 108.2 . . ?
C58A C57A H57C 108.2 . . ?
C56 C57A H57D 108.2 . . ?
C58A C57A H57D 108.2 . . ?
H57C C57A H57D 107.3 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 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
Zn01 N6 1.910(2) . ?
Zn01 N1 1.949(2) . ?
Zn01 N5 2.062(2) . ?
Zn01 Cl1 2.6173(6) . ?
Zn01 Zn03 2.9444(4) . ?
Zn01 Zn02 3.0177(4) . ?
Zn02 N2 1.916(2) . ?
Zn02 N3 1.962(2) . ?
Zn02 N1 2.058(2) . ?
Zn02 Cl1 2.5017(7) . ?
Zn02 Zn03 2.9942(4) . ?
Zn03 N4 1.906(2) . ?
Zn03 N5 1.948(2) . ?
Zn03 N3 2.046(2) . ?
Zn03 Cl1 2.6210(6) . ?
Si2 N4 1.714(2) . ?
Si2 C26 1.870(3) . ?
Si2 C25 1.877(3) . ?
Si2 C27 1.900(3) . ?
Si1 N2 1.716(2) . ?
Si1 C13 1.873(3) . ?
Si1 C14 1.877(3) . ?
Si1 C15 1.897(3) . ?
Si3 N6 1.709(2) . ?
Si3 C38 1.870(3) . ?
Si3 C37 1.878(3) . ?
Si3 C39 1.895(3) . ?
N3 C19 1.447(3) . ?
N3 C5 1.502(3) . ?
N1 C7 1.450(3) . ?
N1 C3 1.504(3) . ?
N6 C36 1.397(3) . ?
N2 C12 1.388(3) . ?
N5 C31 1.446(3) . ?
N5 C1 1.506(3) . ?
N4 C24 1.391(3) . ?
N7 C51 1.515(3) . ?
N7 C55 1.522(3) . ?
N7 C43 1.522(3) . ?
N7 C47 1.525(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.432(3) . ?
C7 C8 1.378(3) . ?
C7 C12 1.424(3) . ?
C5 C6 1.532(4) . ?
C5 C4 1.543(3) . ?
C5 H5 1.0000 . ?
C31 C32 1.389(4) . ?
C31 C36 1.423(4) . ?
C23 C22 1.382(4) . ?
C23 C24 1.409(3) . ?
C23 H23 0.9500 . ?
C9 C10 1.382(4) . ?
C9 C8 1.394(3) . ?
C9 H9 0.9500 . ?
C36 C35 1.409(4) . ?
C12 C11 1.408(3) . ?
C4 C3 1.542(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C2 1.534(3) . ?
C3 H3 1.0000 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C43 C44 1.512(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C22 C21 1.383(4) . ?
C22 H22 0.9500 . ?
C51 C52 1.521(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C27 C30 1.531(4) . ?
C27 C28 1.533(4) . ?
C27 C29 1.536(4) . ?
C6 C1 1.534(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.539(3) . ?
C1 H1 1.0000 . ?
C35 C34 1.386(4) . ?
C35 H35 0.9500 . ?
C21 H21 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C44 C45 1.527(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C15 C16 1.532(4) . ?
C15 C18 1.534(4) . ?
C15 C17 1.537(4) . ?
C11 H11 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C47 C48 1.516(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C34 C33 1.380(4) . ?
C34 H34 0.9500 . ?
C45 C46 1.509(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33 0.9500 . ?
C52 C53 1.525(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C53 C54 1.524(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C39 C40 1.531(4) . ?
C39 C42 1.535(4) . ?
C39 C41 1.542(4) . ?
C55 C56 1.519(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 C50 1.495(4) . ?
C49 C48 1.526(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C56 C57A 1.44(2) . ?
C56 C57 1.552(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C57 C58 1.515(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57A C58A 1.48(3) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
