#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:30:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179183 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/30/4313097.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_4313097
loop_
_publ_author_name
'Ganapathi Anantharaman'
'Herbert W. Roesky'
'Hans-Georg Schmidt'
'Mathias Noltemeyer'
'Jiri Pinkas'
_publ_section_title
;
 Synthesis and X-ray Crystal Structure of [(THF)Zn(O2(OH)SiR)]4 (R =
 (2,6-i-Pr2C6H3)N(SiMe3)): Enroute to Larger Aggregates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              970
_journal_page_last               973
_journal_paper_doi               10.1021/ic020514u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C83 H148 N4 O16 Si8 Zn4'
_chemical_formula_weight         1944.25
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.45(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.117(3)
_cell_length_b                   16.692(5)
_cell_length_c                   17.399(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     4970(2)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'STOE AED2'
_diffrn_measurement_method       'profile fit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2388
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.5558
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     1498
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+17.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                5623
_reflns_number_total             6928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020514u.cif
_cod_data_source_block           r1008
_cod_database_code               4313097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.1778(2) -0.97153(18) -0.08477(15) 0.0281(8) Uani 1 1 d U . .
O1 O -0.2252(6) -1.0481(4) -0.0521(4) 0.043(2) Uani 1 1 d U . .
H1A H -0.2613 -1.0606 -0.0835 0.064 Uiso 1 1 calc R . .
Zn1 Zn -0.24019(9) -0.83326(7) -0.19929(6) 0.0257(3) Uani 1 1 d U . .
N1 N -0.1220(7) -0.9343(5) -0.0069(5) 0.033(2) Uani 1 1 d U . .
Si2 Si -0.0240(3) -0.9129(2) -0.0093(2) 0.0448(10) Uani 1 1 d U . .
O2 O -0.1219(5) -0.9931(4) -0.1538(4) 0.0300(18) Uani 1 1 d U . .
Zn2 Zn -0.34343(9) -0.95729(7) -0.15528(6) 0.0242(3) Uani 1 1 d U . .
Si3 Si -0.3275(2) -1.12384(16) -0.24196(16) 0.0249(8) Uani 1 1 d U . .
O3 O -0.2418(5) -0.9093(4) -0.1143(4) 0.0278(16) Uani 1 1 d U . .
Zn3 Zn -0.26220(9) -1.01272(7) -0.36542(7) 0.0258(3) Uani 1 1 d U . .
N3 N -0.3312(6) -1.2225(5) -0.2142(5) 0.0249(19) Uani 1 1 d U . .
Si4 Si -0.2882(3) -1.25894(18) -0.12906(17) 0.0362(9) Uani 1 1 d U . .
O4 O -0.4007(5) -1.1137(4) -0.3045(4) 0.0331(19) Uani 1 1 d U . .
H4A H -0.3970 -1.0693 -0.3269 0.050 Uiso 1 1 calc R . .
Zn4 Zn -0.15133(9) -1.04836(7) -0.24531(6) 0.0268(3) Uani 1 1 d U . .
N5 N -0.0838(6) -0.8422(6) -0.4044(5) 0.031(2) Uani 1 1 d U . .
Si5 Si -0.1157(2) -0.88924(18) -0.32195(16) 0.0245(7) Uani 1 1 d U . .
O5 O -0.2475(5) -1.0972(4) -0.2843(4) 0.0232(15) Uani 1 1 d U . .
Si6 Si -0.0526(3) -0.74353(19) -0.39890(19) 0.0398(10) Uani 1 1 d U . .
O6 O -0.3335(5) -1.0689(4) -0.1668(4) 0.030(2) Uani 1 1 d U . .
N7 N -0.4641(6) -0.8403(5) -0.3386(5) 0.0274(18) Uani 1 1 d U . .
Si7 Si -0.3699(2) -0.87260(17) -0.32219(16) 0.0236(7) Uani 1 1 d U . .
O7 O -0.0374(5) -0.9080(4) -0.2678(4) 0.0332(18) Uani 1 1 d U . .
H7A H -0.0502 -0.9341 -0.2288 0.050 Uiso 1 1 calc R . .
Si8 Si -0.5396(2) -0.90165(19) -0.37300(19) 0.0375(9) Uani 1 1 d U . .
O8 O -0.1581(5) -0.9743(4) -0.3385(4) 0.0250(15) Uani 1 1 d U . .
O9 O -0.1751(5) -0.8259(4) -0.2820(4) 0.0285(17) Uani 1 1 d U . .
O10 O -0.3129(5) -0.8075(4) -0.3615(4) 0.0317(19) Uani 1 1 d U . .
H10A H -0.2685 -0.8094 -0.3399 0.048 Uiso 1 1 calc R . .
O11 O -0.3570(5) -0.9614(4) -0.3566(4) 0.0276(16) Uani 1 1 d U . .
C11 C -0.1661(8) -0.9229(7) 0.0639(6) 0.035(3) Uani 1 1 d U . .
O12 O -0.3467(5) -0.8710(4) -0.2297(4) 0.0242(15) Uani 1 1 d U . .
C12 C -0.1701(10) -0.9873(7) 0.1160(6) 0.044(3) Uani 1 1 d U . .
O13 O -0.2501(5) -0.7135(4) -0.1761(4) 0.0326(19) Uani 1 1 d U . .
C13 C -0.2088(10) -0.9730(9) 0.1845(7) 0.056(4) Uani 1 1 d U . .
H13A H -0.2141 -1.0153 0.2206 0.067 Uiso 1 1 calc R . .
O14 O -0.4224(6) -0.9566(5) -0.0684(4) 0.043(2) Uani 1 1 d U . .
C14 C -0.2388(11) -0.9004(9) 0.2005(7) 0.062(4) Uani 1 1 d U . .
H14A H -0.2611 -0.8921 0.2493 0.074 Uiso 1 1 calc R . .
O15 O -0.2539(6) -1.0630(5) -0.4697(4) 0.038(2) Uani 1 1 d U . .
C15 C -0.2385(9) -0.8393(9) 0.1501(7) 0.053(4) Uani 1 1 d U . .
H15A H -0.2659 -0.7910 0.1597 0.063 Uiso 1 1 calc R . .
O16 O -0.0663(6) -1.1305(5) -0.2610(4) 0.0373(19) Uani 1 1 d U . .
C16 C -0.1944(9) -0.8500(7) 0.0799(6) 0.045(3) Uani 1 1 d U . .
C21 C -0.0044(9) -0.8282(8) -0.0765(7) 0.048(3) Uani 1 1 d U . .
H21A H -0.0338 -0.8365 -0.1248 0.072 Uiso 1 1 calc R . .
H21B H 0.0516 -0.8260 -0.0867 0.072 Uiso 1 1 calc R . .
H21C H -0.0207 -0.7777 -0.0531 0.072 Uiso 1 1 calc R . .
C22 C 0.0302(12) -1.0033(10) -0.0379(9) 0.081(5) Uani 1 1 d U . .
H22A H 0.0093 -1.0228 -0.0874 0.121 Uiso 1 1 calc R . .
H22B H 0.0244 -1.0450 0.0012 0.121 Uiso 1 1 calc R . .
H22C H 0.0856 -0.9901 -0.0427 0.121 Uiso 1 1 calc R . .
C23 C 0.0121(11) -0.8760(10) 0.0879(8) 0.065(4) Uani 1 1 d U . .
H23A H -0.0209 -0.8980 0.1280 0.097 Uiso 1 1 calc R . .
H23B H 0.0099 -0.8174 0.0892 0.097 Uiso 1 1 calc R . .
H23C H 0.0662 -0.8937 0.0970 0.097 Uiso 1 1 calc R . .
C31 C -0.3806(9) -1.2798(7) -0.2572(6) 0.035(2) Uani 1 1 d U . .
C32 C -0.4607(10) -1.2854(7) -0.2435(7) 0.041(3) Uani 1 1 d U . .
C33 C -0.5032(11) -1.3435(8) -0.2820(7) 0.058(4) Uani 1 1 d U . .
H33A H -0.5569 -1.3502 -0.2712 0.070 Uiso 1 1 calc R . .
C34 C -0.4698(12) -1.3921(8) -0.3357(9) 0.064(4) Uani 1 1 d U . .
H34A H -0.5010 -1.4304 -0.3628 0.076 Uiso 1 1 calc R . .
C35 C -0.3860(12) -1.3855(8) -0.3517(8) 0.064(4) Uani 1 1 d U . .
H35A H -0.3622 -1.4196 -0.3880 0.076 Uiso 1 1 calc R . .
C36 C -0.3448(10) -1.3305(8) -0.3139(6) 0.045(3) Uani 1 1 d U . .
C41 C -0.3357(10) -1.2239(8) -0.0398(6) 0.051(4) Uani 1 1 d U . .
H41A H -0.3422 -1.1656 -0.0418 0.077 Uiso 1 1 calc R . .
H41B H -0.3028 -1.2382 0.0051 0.077 Uiso 1 1 calc R . .
H41C H -0.3869 -1.2494 -0.0357 0.077 Uiso 1 1 calc R . .
C42 C -0.2884(12) -1.3725(7) -0.1308(8) 0.063(5) Uani 1 1 d U . .
H42A H -0.2612 -1.3913 -0.1762 0.094 Uiso 1 1 calc R . .
H42B H -0.3425 -1.3919 -0.1328 0.094 Uiso 1 1 calc R . .
H42C H -0.2618 -1.3929 -0.0843 0.094 Uiso 1 1 calc R . .
C43 C -0.1838(9) -1.2302(8) -0.1219(7) 0.042(3) Uani 1 1 d U . .
H43A H -0.1791 -1.1719 -0.1268 0.063 Uiso 1 1 calc R . .
H43B H -0.1553 -1.2562 -0.1632 0.063 Uiso 1 1 calc R . .
H43C H -0.1618 -1.2472 -0.0720 0.063 Uiso 1 1 calc R . .
C51 C -0.0731(8) -0.8853(6) -0.4773(6) 0.031(2) Uani 1 1 d U . .
C52 C -0.0057(8) -0.9316(7) -0.4877(6) 0.034(2) Uani 1 1 d U . .
C53 C 0.0042(9) -0.9698(7) -0.5578(6) 0.040(3) Uani 1 1 d U . .
H53A H 0.0487 -1.0029 -0.5647 0.048 Uiso 1 1 calc R . .
C54 C -0.0499(10) -0.9602(8) -0.6176(6) 0.047(3) Uani 1 1 d U . .
H54A H -0.0420 -0.9860 -0.6655 0.057 Uiso 1 1 calc R . .
C55 C -0.1150(9) -0.9135(7) -0.6078(6) 0.038(3) Uani 1 1 d U . .
H55A H -0.1523 -0.9073 -0.6487 0.045 Uiso 1 1 calc R . .
C56 C -0.1262(8) -0.8752(6) -0.5378(6) 0.031(2) Uani 1 1 d U . .
C61 C 0.0101(10) -0.7208(8) -0.4826(7) 0.054(4) Uani 1 1 d U . .
H61A H -0.0176 -0.7358 -0.5304 0.081 Uiso 1 1 calc R . .
H61B H 0.0589 -0.7513 -0.4778 0.081 Uiso 1 1 calc R . .
H61C H 0.0220 -0.6634 -0.4834 0.081 Uiso 1 1 calc R . .
C62 C 0.0109(11) -0.7267(8) -0.3107(7) 0.056(4) Uani 1 1 d U . .
H62A H -0.0181 -0.7410 -0.2648 0.084 Uiso 1 1 calc R . .
H62B H 0.0262 -0.6702 -0.3078 0.084 Uiso 1 1 calc R . .
H62C H 0.0578 -0.7602 -0.3134 0.084 Uiso 1 1 calc R . .
C63 C -0.1329(9) -0.6715(7) -0.3966(8) 0.049(3) Uani 1 1 d U . .
H63A H -0.1733 -0.6914 -0.3626 0.074 Uiso 1 1 calc R . .
H63B H -0.1552 -0.6646 -0.4486 0.074 Uiso 1 1 calc R . .
H63C H -0.1132 -0.6199 -0.3774 0.074 Uiso 1 1 calc R . .
C71 C -0.4828(8) -0.7577(6) -0.3211(6) 0.029(3) Uani 1 1 d U . .
C72 C -0.4709(9) -0.6993(7) -0.3784(7) 0.040(3) Uani 1 1 d U . .
C73 C -0.4908(10) -0.6198(7) -0.3615(8) 0.050(4) Uani 1 1 d U . .
H73A H -0.4812 -0.5791 -0.3982 0.060 Uiso 1 1 calc R . .
C74 C -0.5242(12) -0.5994(7) -0.2926(8) 0.065(5) Uani 1 1 d U . .
H74A H -0.5423 -0.5465 -0.2836 0.078 Uiso 1 1 calc R . .
C75 C -0.5306(10) -0.6583(7) -0.2375(7) 0.046(4) Uani 1 1 d U . .
H75A H -0.5490 -0.6439 -0.1883 0.055 Uiso 1 1 calc R . .
C76 C -0.5118(8) -0.7350(7) -0.2504(7) 0.034(3) Uani 1 1 d U . .
C81 C -0.6315(9) -0.8422(9) -0.3911(8) 0.057(4) Uani 1 1 d U . .
H81A H -0.6217 -0.8002 -0.4289 0.085 Uiso 1 1 calc R . .
H81B H -0.6478 -0.8177 -0.3429 0.085 Uiso 1 1 calc R . .
H81C H -0.6729 -0.8778 -0.4108 0.085 Uiso 1 1 calc R . .
C82 C -0.5622(10) -0.9826(8) -0.3027(9) 0.058(4) Uani 1 1 d U . .
H82A H -0.5138 -1.0102 -0.2871 0.086 Uiso 1 1 calc R . .
H82B H -0.5985 -1.0211 -0.3268 0.086 Uiso 1 1 calc R . .
H82C H -0.5862 -0.9590 -0.2575 0.086 Uiso 1 1 calc R . .
C83 C -0.5120(10) -0.9470(9) -0.4646(7) 0.052(4) Uani 1 1 d U . .
H83A H -0.4627 -0.9763 -0.4573 0.078 Uiso 1 1 calc R . .
H83B H -0.5054 -0.9049 -0.5031 0.078 Uiso 1 1 calc R . .
H83C H -0.5531 -0.9841 -0.4822 0.078 Uiso 1 1 calc R . .
C91 C -0.3090(9) -0.6638(7) -0.2105(9) 0.053(3) Uani 1 1 d U . .
H91A H -0.3219 -0.6842 -0.2627 0.064 Uiso 1 1 calc R . .
H91B H -0.3568 -0.6673 -0.1799 0.064 Uiso 1 1 calc R . .
C92 C -0.2878(15) -0.5873(9) -0.2157(15) 0.107(6) Uani 1 1 d U . .
H92A H -0.3240 -0.5527 -0.1871 0.128 Uiso 1 1 calc R . .
H92B H -0.2883 -0.5699 -0.2701 0.128 Uiso 1 1 calc R . .
C93 C -0.2053(13) -0.5823(8) -0.1806(11) 0.079(5) Uani 1 1 d U . .
H93A H -0.1703 -0.5533 -0.2155 0.095 Uiso 1 1 calc R . .
H93B H -0.2057 -0.5538 -0.1308 0.095 Uiso 1 1 calc R . .
C94 C -0.1783(9) -0.6657(7) -0.1697(8) 0.047(3) Uani 1 1 d U . .
H94A H -0.1411 -0.6810 -0.2098 0.056 Uiso 1 1 calc R . .
H94B H -0.1526 -0.6726 -0.1185 0.056 Uiso 1 1 calc R . .
C101 C -0.3912(11) -0.9562(10) 0.0109(7) 0.064(4) Uani 1 1 d U . .
H10B H -0.3934 -0.9017 0.0332 0.077 Uiso 1 1 calc R . .
H10C H -0.3364 -0.9751 0.0131 0.077 Uiso 1 1 calc R . .
C102 C -0.4425(15) -1.0118(11) 0.0525(10) 0.093(5) Uani 1 1 d U . .
H10D H -0.4175 -1.0650 0.0584 0.111 Uiso 1 1 calc R . .
H10E H -0.4539 -0.9906 0.1041 0.111 Uiso 1 1 calc R . .
C103 C -0.5128(13) -1.0176(15) 0.0062(11) 0.102(6) Uani 1 1 d U . .
H10F H -0.5506 -0.9758 0.0210 0.123 Uiso 1 1 calc R . .
H10G H -0.5374 -1.0708 0.0125 0.123 Uiso 1 1 calc R . .
C104 C -0.4890(10) -1.0059(10) -0.0746(8) 0.059(4) Uani 1 1 d U . .
H10H H -0.4762 -1.0578 -0.0989 0.071 Uiso 1 1 calc R . .
H10I H -0.5310 -0.9795 -0.1054 0.071 Uiso 1 1 calc R . .
C111 C -0.3206(9) -1.0832(8) -0.5216(7) 0.044(3) Uani 1 1 d U . .
H11A H -0.3567 -1.0373 -0.5286 0.053 Uiso 1 1 calc R . .
H11B H -0.3499 -1.1301 -0.5027 0.053 Uiso 1 1 calc R . .
C112 C -0.2784(12) -1.1027(13) -0.5956(9) 0.088(6) Uani 1 1 d U . .
H11C H -0.3065 -1.1457 -0.6240 0.106 Uiso 1 1 calc R . .
H11D H -0.2770 -1.0546 -0.6289 0.106 Uiso 1 1 calc R . .
C113 C -0.2047(10) -1.1266(11) -0.5771(8) 0.064(4) Uani 1 1 d U . .
H11E H -0.1684 -1.1096 -0.6174 0.077 Uiso 1 1 calc R . .
H11H H -0.2026 -1.1858 -0.5729 0.077 Uiso 1 1 calc R . .
C114 C -0.1817(8) -1.0892(8) -0.5020(6) 0.039(3) Uani 1 1 d U . .
H11F H -0.1551 -1.1287 -0.4679 0.047 Uiso 1 1 calc R . .
H11G H -0.1462 -1.0433 -0.5098 0.047 Uiso 1 1 calc R . .
C121 C 0.0032(9) -1.1420(8) -0.2141(7) 0.046(3) Uani 1 1 d U . .
H12A H -0.0096 -1.1564 -0.1607 0.055 Uiso 1 1 calc R . .
H12B H 0.0365 -1.0935 -0.2135 0.055 Uiso 1 1 calc R . .
C125 C -0.1337(10) -1.0682(8) 0.1034(7) 0.052(3) Uani 1 1 d U . .
H12C H -0.1177 -1.0693 0.0485 0.062 Uiso 1 1 calc R . .
C122 C 0.0418(10) -1.2098(10) -0.2540(9) 0.067(4) Uani 1 1 d U . .
H12D H 0.0771 -1.1892 -0.2937 0.080 Uiso 1 1 calc R . .
H12E H 0.0730 -1.2422 -0.2167 0.080 Uiso 1 1 calc R . .
C126 C -0.0574(13) -1.0829(10) 0.1532(9) 0.082(5) Uani 1 1 d U . .
H12F H -0.0198 -1.0399 0.1438 0.123 Uiso 1 1 calc R . .
H12G H -0.0345 -1.1345 0.1392 0.123 Uiso 1 1 calc R . .
H12H H -0.0702 -1.0835 0.2078 0.123 Uiso 1 1 calc R . .
C123 C -0.0206(11) -1.2589(9) -0.2899(8) 0.060(4) Uani 1 1 d U . .
H12I H -0.0434 -1.2961 -0.2523 0.073 Uiso 1 1 calc R . .
H12J H -0.0011 -1.2899 -0.3339 0.073 Uiso 1 1 calc R . .
C127 C -0.1952(13) -1.1363(9) 0.1121(10) 0.078(5) Uani 1 1 d U . .
H12K H -0.2377 -1.1289 0.0740 0.117 Uiso 1 1 calc R . .
H12L H -0.2164 -1.1345 0.1639 0.117 Uiso 1 1 calc R . .
H12M H -0.1702 -1.1883 0.1040 0.117 Uiso 1 1 calc R . .
C124 C -0.0791(10) -1.1968(7) -0.3161(7) 0.047(3) Uani 1 1 d U . .
H12N H -0.0693 -1.1792 -0.3693 0.056 Uiso 1 1 calc R . .
H12O H -0.1331 -1.2177 -0.3137 0.056 Uiso 1 1 calc R . .
C131 C -0.7573(9) -1.0349(7) -0.1971(7) 0.125(8) Uiso 1 1 d GU . .
C132 C -0.7257(8) -1.0369(6) -0.1227(7) 0.109(7) Uiso 1 1 d GU . .
H13B H -0.6984 -1.0838 -0.1047 0.131 Uiso 1 1 d G . .
C133 C -0.7338(8) -0.9712(7) -0.0745(6) 0.071(5) Uiso 1 1 d GU . .
H13C H -0.7120 -0.9727 -0.0231 0.085 Uiso 1 1 d G . .
C134 C -0.7734(8) -0.9034(6) -0.1006(7) 0.083(5) Uiso 1 1 d GU . .
H13D H -0.7789 -0.8580 -0.0673 0.100 Uiso 1 1 d G . .
C135 C -0.8050(9) -0.9013(8) -0.1750(8) 0.132(8) Uiso 1 1 d GU . .
H13E H -0.8323 -0.8545 -0.1931 0.158 Uiso 1 1 d G . .
C136 C -0.7969(10) -0.9671(9) -0.2232(6) 0.136(9) Uiso 1 1 d GU . .
H13F H -0.8187 -0.9656 -0.2746 0.163 Uiso 1 1 d G . .
C137 C -0.7449(15) -1.1014(10) -0.2558(10) 0.27(2) Uiso 1 1 d GU . .
H13G H -0.7717 -1.0879 -0.3032 0.402 Uiso 1 1 d G . .
H13H H -0.6900 -1.1071 -0.2647 0.402 Uiso 1 1 d G . .
H13I H -0.7651 -1.1509 -0.2365 0.402 Uiso 1 1 d G . .
C161 C -0.1955(10) -0.7786(7) 0.0250(7) 0.044(3) Uani 1 1 d U . .
H16A H -0.1720 -0.7962 -0.0242 0.053 Uiso 1 1 calc R . .
C162 C -0.2789(11) -0.7486(9) 0.0064(8) 0.061(4) Uani 1 1 d U . .
H16B H -0.2764 -0.6981 -0.0221 0.092 Uiso 1 1 calc R . .
H16C H -0.3065 -0.7400 0.0544 0.092 Uiso 1 1 calc R . .
H16D H -0.3070 -0.7887 -0.0248 0.092 Uiso 1 1 calc R . .
C163 C -0.1456(11) -0.7119(7) 0.0581(7) 0.053(4) Uani 1 1 d U . .
H16E H -0.0921 -0.7312 0.0667 0.080 Uiso 1 1 calc R . .
H16F H -0.1669 -0.6943 0.1071 0.080 Uiso 1 1 calc R . .
H16G H -0.1455 -0.6668 0.0221 0.080 Uiso 1 1 calc R . .
C321 C -0.4974(9) -1.2351(7) -0.1864(7) 0.044(3) Uani 1 1 d U . .
H32A H -0.4576 -1.1973 -0.1641 0.052 Uiso 1 1 calc R . .
C322 C -0.5315(11) -1.2865(9) -0.1205(8) 0.068(5) Uani 1 1 d U . .
H32B H -0.4886 -1.3100 -0.0897 0.102 Uiso 1 1 calc R . .
H32C H -0.5641 -1.3293 -0.1426 0.102 Uiso 1 1 calc R . .
H32D H -0.5632 -1.2524 -0.0877 0.102 Uiso 1 1 calc R . .
C323 C -0.5649(10) -1.1868(10) -0.2226(9) 0.065(4) Uani 1 1 d U . .
H32E H -0.5453 -1.1539 -0.2647 0.098 Uiso 1 1 calc R . .
H32F H -0.5874 -1.1520 -0.1836 0.098 Uiso 1 1 calc R . .
H32G H -0.6051 -1.2235 -0.2428 0.098 Uiso 1 1 calc R . .
C361 C -0.2624(10) -1.3222(7) -0.3341(7) 0.046(3) Uani 1 1 d U . .
H36A H -0.2372 -1.2888 -0.2927 0.056 Uiso 1 1 calc R . .
C362 C -0.2558(10) -1.2736(8) -0.4098(7) 0.053(4) Uani 1 1 d U . .
H36B H -0.2654 -1.2168 -0.3995 0.080 Uiso 1 1 calc R . .
H36C H -0.2947 -1.2932 -0.4477 0.080 Uiso 1 1 calc R . .
H36D H -0.2033 -1.2802 -0.4301 0.080 Uiso 1 1 calc R . .
C363 C -0.2130(12) -1.4006(9) -0.3388(9) 0.071(5) Uani 1 1 d U . .
H36E H -0.2129 -1.4280 -0.2890 0.106 Uiso 1 1 calc R . .
H36F H -0.1592 -1.3871 -0.3518 0.106 Uiso 1 1 calc R . .
H36G H -0.2357 -1.4358 -0.3784 0.106 Uiso 1 1 calc R . .
C521 C 0.0550(9) -0.9449(8) -0.4249(7) 0.040(3) Uani 1 1 d U . .
H52A H 0.0432 -0.9070 -0.3821 0.048 Uiso 1 1 calc R . .
C522 C 0.0550(9) -1.0284(7) -0.3919(7) 0.047(3) Uani 1 1 d U . .
H52B H 0.0017 -1.0434 -0.3788 0.071 Uiso 1 1 calc R . .
H52C H 0.0887 -1.0300 -0.3456 0.071 Uiso 1 1 calc R . .
H52D H 0.0748 -1.0660 -0.4300 0.071 Uiso 1 1 calc R . .
C523 C 0.1391(9) -0.9260(10) -0.4515(8) 0.057(4) Uani 1 1 d U . .
H52E H 0.1737 -0.9181 -0.4064 0.086 Uiso 1 1 calc R . .
H52F H 0.1383 -0.8773 -0.4828 0.086 Uiso 1 1 calc R . .
H52G H 0.1583 -0.9709 -0.4820 0.086 Uiso 1 1 calc R . .
C561 C -0.2009(9) -0.8206(7) -0.5331(6) 0.038(3) Uani 1 1 d U . .
H56A H -0.2015 -0.7969 -0.4803 0.046 Uiso 1 1 calc R . .
C562 C -0.1929(10) -0.7502(8) -0.5919(7) 0.048(4) Uani 1 1 d U . .
H56B H -0.2442 -0.7256 -0.6015 0.072 Uiso 1 1 calc R . .
H56C H -0.1728 -0.7709 -0.6402 0.072 Uiso 1 1 calc R . .
H56D H -0.1566 -0.7100 -0.5707 0.072 Uiso 1 1 calc R . .
C563 C -0.2756(9) -0.8660(9) -0.5457(7) 0.049(3) Uani 1 1 d U . .
H56E H -0.2826 -0.9036 -0.5032 0.073 Uiso 1 1 calc R . .
H56F H -0.2735 -0.8958 -0.5942 0.073 Uiso 1 1 calc R . .
H56G H -0.3195 -0.8284 -0.5481 0.073 Uiso 1 1 calc R . .
C721 C -0.4373(9) -0.7153(7) -0.4578(7) 0.046(3) Uani 1 1 d U . .
H72A H -0.4190 -0.7722 -0.4586 0.055 Uiso 1 1 calc R . .
C722 C -0.3700(11) -0.6644(8) -0.4730(9) 0.064(4) Uani 1 1 d U . .
H72B H -0.3319 -0.6684 -0.4301 0.096 Uiso 1 1 calc R . .
H72C H -0.3872 -0.6086 -0.4786 0.096 Uiso 1 1 calc R . .
H72D H -0.3456 -0.6819 -0.5205 0.096 Uiso 1 1 calc R . .
C723 C -0.5007(11) -0.7058(9) -0.5215(7) 0.060(4) Uani 1 1 d U . .
H72E H -0.4789 -0.7197 -0.5713 0.091 Uiso 1 1 calc R . .
H72F H -0.5190 -0.6501 -0.5228 0.091 Uiso 1 1 calc R . .
H72G H -0.5447 -0.7414 -0.5110 0.091 Uiso 1 1 calc R . .
C761 C -0.5229(9) -0.7949(7) -0.1855(7) 0.039(3) Uani 1 1 d U . .
H76A H -0.5027 -0.8479 -0.2032 0.047 Uiso 1 1 calc R . .
C762 C -0.6102(9) -0.8061(9) -0.1674(9) 0.059(4) Uani 1 1 d U . .
H76B H -0.6156 -0.8489 -0.1293 0.088 Uiso 1 1 calc R . .
H76C H -0.6394 -0.8204 -0.2145 0.088 Uiso 1 1 calc R . .
H76D H -0.6309 -0.7560 -0.1467 0.088 Uiso 1 1 calc R . .
C763 C -0.4792(10) -0.7738(8) -0.1117(7) 0.050(4) Uani 1 1 d U . .
H76E H -0.4811 -0.8192 -0.0761 0.075 Uiso 1 1 calc R . .
H76F H -0.5034 -0.7269 -0.0883 0.075 Uiso 1 1 calc R . .
H76G H -0.4246 -0.7617 -0.1229 0.075 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Si1 O2 109.1(4) . . ?
O3 Si1 O1 106.3(5) . . ?
O2 Si1 O1 113.5(4) . . ?
O3 Si1 N1 112.1(4) . . ?
O2 Si1 N1 109.7(5) . . ?
O1 Si1 N1 106.1(4) . . ?
O9 Zn1 O3 130.9(3) . . ?
O9 Zn1 O12 112.4(3) . . ?
O3 Zn1 O12 88.0(3) . . ?
O9 Zn1 O13 98.2(3) . . ?
O3 Zn1 O13 118.9(3) . . ?
O12 Zn1 O13 106.4(3) . . ?
O9 Zn1 Zn2 130.6(2) . . ?
O3 Zn1 Zn2 45.6(2) . . ?
O12 Zn1 Zn2 42.97(19) . . ?
O13 Zn1 Zn2 127.1(2) . . ?
C11 N1 Si2 121.0(8) . . ?
C11 N1 Si1 114.3(9) . . ?
Si2 N1 Si1 124.7(6) . . ?
N1 Si2 C22 109.5(8) . . ?
N1 Si2 C21 111.3(6) . . ?
C22 Si2 C21 110.5(8) . . ?
N1 Si2 C23 110.1(7) . . ?
C22 Si2 C23 110.6(8) . . ?
C21 Si2 C23 104.7(7) . . ?
Si1 O2 Zn4 126.2(5) . . ?
O6 Zn2 O12 131.8(3) . . ?
O6 Zn2 O3 110.4(4) . . ?
O12 Zn2 O3 87.2(3) . . ?
O6 Zn2 O14 98.4(3) . . ?
O12 Zn2 O14 118.7(3) . . ?
O3 Zn2 O14 108.3(3) . . ?
O6 Zn2 Zn1 129.4(3) . . ?
O12 Zn2 Zn1 44.4(2) . . ?
O3 Zn2 Zn1 43.37(19) . . ?
O14 Zn2 Zn1 128.3(3) . . ?
O6 Si3 O5 106.5(4) . . ?
O6 Si3 O4 114.6(4) . . ?
O5 Si3 O4 107.9(4) . . ?
O6 Si3 N3 108.4(4) . . ?
O5 Si3 N3 115.2(5) . . ?
O4 Si3 N3 104.6(5) . . ?
Si1 O3 Zn1 130.5(5) . . ?
Si1 O3 Zn2 115.8(4) . . ?
Zn1 O3 Zn2 91.0(3) . . ?
O11 Zn3 O8 129.1(3) . . ?
O11 Zn3 O5 111.3(3) . . ?
O8 Zn3 O5 88.0(3) . . ?
O11 Zn3 O15 110.6(4) . . ?
O8 Zn3 O15 105.7(3) . . ?
O5 Zn3 O15 109.4(3) . . ?
O11 Zn3 Zn4 127.3(2) . . ?
O8 Zn3 Zn4 45.7(2) . . ?
O5 Zn3 Zn4 43.0(2) . . ?
O15 Zn3 Zn4 121.0(3) . . ?
C31 N3 Si3 120.4(8) . . ?
C31 N3 Si4 115.5(7) . . ?
Si3 N3 Si4 123.7(6) . . ?
N3 Si4 C43 110.6(5) . . ?
N3 Si4 C41 114.5(6) . . ?
C43 Si4 C41 107.6(6) . . ?
N3 Si4 C42 109.5(6) . . ?
C43 Si4 C42 105.2(8) . . ?
C41 Si4 C42 109.0(6) . . ?
O2 Zn4 O5 134.5(3) . . ?
O2 Zn4 O16 105.4(4) . . ?
O5 Zn4 O16 105.9(3) . . ?
O2 Zn4 O8 112.4(3) . . ?
O5 Zn4 O8 86.9(3) . . ?
O16 Zn4 O8 109.3(3) . . ?
O2 Zn4 Zn3 132.2(2) . . ?
O5 Zn4 Zn3 44.71(19) . . ?
O16 Zn4 Zn3 120.7(2) . . ?
O8 Zn4 Zn3 42.9(2) . . ?
C51 N5 Si6 117.8(7) . . ?
C51 N5 Si5 122.6(7) . . ?
Si6 N5 Si5 119.2(5) . . ?
O8 Si5 O9 111.3(4) . . ?
O8 Si5 O7 106.9(4) . . ?
O9 Si5 O7 112.6(4) . . ?
O8 Si5 N5 113.5(4) . . ?
O9 Si5 N5 105.7(4) . . ?
O7 Si5 N5 106.8(5) . . ?
Si3 O5 Zn4 132.0(4) . . ?
Si3 O5 Zn3 114.6(4) . . ?
Zn4 O5 Zn3 92.3(3) . . ?
N5 Si6 C63 113.3(6) . . ?
N5 Si6 C61 109.4(5) . . ?
C63 Si6 C61 109.3(7) . . ?
N5 Si6 C62 110.9(5) . . ?
C63 Si6 C62 107.7(7) . . ?
C61 Si6 C62 105.9(7) . . ?
Si3 O6 Zn2 131.4(4) . . ?
C71 N7 Si7 118.4(8) . . ?
C71 N7 Si8 117.7(8) . . ?
Si7 N7 Si8 123.9(5) . . ?
O11 Si7 O10 111.6(4) . . ?
O11 Si7 O12 110.2(4) . . ?
O10 Si7 O12 105.6(4) . . ?
O11 Si7 N7 111.3(5) . . ?
O10 Si7 N7 107.0(4) . . ?
O12 Si7 N7 111.1(4) . . ?
N7 Si8 C83 109.6(6) . . ?
N7 Si8 C82 111.4(6) . . ?
C83 Si8 C82 109.3(7) . . ?
N7 Si8 C81 111.0(6) . . ?
C83 Si8 C81 107.8(7) . . ?
C82 Si8 C81 107.7(7) . . ?
Si5 O8 Zn3 137.6(4) . . ?
Si5 O8 Zn4 111.9(4) . . ?
Zn3 O8 Zn4 91.5(3) . . ?
Si5 O9 Zn1 133.1(4) . . ?
Si7 O11 Zn3 125.9(5) . . ?
C16 C11 C12 122.3(11) . . ?
C16 C11 N1 119.1(10) . . ?
C12 C11 N1 118.3(11) . . ?
Si7 O12 Zn2 130.0(4) . . ?
Si7 O12 Zn1 117.5(4) . . ?
Zn2 O12 Zn1 92.7(3) . . ?
C13 C12 C11 116.7(12) . . ?
C13 C12 C125 119.0(11) . . ?
C11 C12 C125 124.2(11) . . ?
C91 O13 C94 107.3(9) . . ?
C91 O13 Zn1 123.1(8) . . ?
C94 O13 Zn1 118.2(7) . . ?
C14 C13 C12 121.3(12) . . ?
C104 O14 C101 110.4(10) . . ?
C104 O14 Zn2 119.2(7) . . ?
C101 O14 Zn2 117.5(9) . . ?
C15 C14 C13 122.7(12) . . ?
C114 O15 C111 110.4(9) . . ?
C114 O15 Zn3 124.2(8) . . ?
C111 O15 Zn3 125.3(8) . . ?
C14 C15 C16 117.6(14) . . ?
C121 O16 C124 112.0(9) . . ?
C121 O16 Zn4 127.0(7) . . ?
C124 O16 Zn4 120.0(8) . . ?
C11 C16 C15 118.7(12) . . ?
C11 C16 C161 125.2(11) . . ?
C15 C16 C161 115.4(12) . . ?
C32 C31 C36 120.7(12) . . ?
C32 C31 N3 120.6(10) . . ?
C36 C31 N3 118.7(13) . . ?
C33 C32 C31 118.1(13) . . ?
C33 C32 C321 120.4(15) . . ?
C31 C32 C321 121.3(12) . . ?
C34 C33 C32 121.6(16) . . ?
C33 C34 C35 120.6(14) . . ?
C36 C35 C34 117.9(14) . . ?
C35 C36 C31 121.0(16) . . ?
C35 C36 C361 116.7(13) . . ?
C31 C36 C361 122.2(12) . . ?
C56 C51 C52 119.7(10) . . ?
C56 C51 N5 120.2(11) . . ?
C52 C51 N5 120.0(11) . . ?
C53 C52 C51 119.0(12) . . ?
C53 C52 C521 118.2(11) . . ?
C51 C52 C521 122.8(10) . . ?
C52 C53 C54 120.8(12) . . ?
C55 C54 C53 120.0(10) . . ?
C54 C55 C56 120.0(12) . . ?
C51 C56 C55 120.4(12) . . ?
C51 C56 C561 123.3(10) . . ?
C55 C56 C561 116.2(11) . . ?
C76 C71 C72 119.9(10) . . ?
C76 C71 N7 122.0(9) . . ?
C72 C71 N7 118.1(10) . . ?
C73 C72 C71 117.7(11) . . ?
C73 C72 C721 116.9(10) . . ?
C71 C72 C721 125.4(10) . . ?
C74 C73 C72 121.5(11) . . ?
C75 C74 C73 118.0(12) . . ?
C76 C75 C74 122.7(12) . . ?
C75 C76 C71 120.1(11) . . ?
C75 C76 C761 117.8(11) . . ?
C71 C76 C761 122.1(10) . . ?
C92 C91 O13 113.3(16) . . ?
C91 C92 C93 106.0(15) . . ?
C94 C93 C92 106.5(12) . . ?
O13 C94 C93 104.1(13) . . ?
O14 C101 C102 104.5(15) . . ?
C103 C102 C101 105.5(14) . . ?
C102 C103 C104 106.0(15) . . ?
O14 C104 C103 104.2(14) . . ?
O15 C111 C112 100.9(12) . . ?
C113 C112 C111 108.7(13) . . ?
C112 C113 C114 107.9(13) . . ?
O15 C114 C113 105.1(12) . . ?
O16 C121 C122 101.9(11) . . ?
C12 C125 C127 110.9(14) . . ?
C12 C125 C126 113.7(12) . . ?
C127 C125 C126 112.7(12) . . ?
C123 C122 C121 107.1(14) . . ?
C122 C123 C124 102.5(13) . . ?
O16 C124 C123 103.4(11) . . ?
C136 C131 C132 120.0 . . ?
C136 C131 C137 116.6 . . ?
C132 C131 C137 123.2 . . ?
C133 C132 C131 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C131 C136 C135 120.0 . . ?
C163 C161 C16 109.8(11) . . ?
C163 C161 C162 110.7(11) . . ?
C16 C161 C162 112.4(12) . . ?
C32 C321 C323 110.9(12) . . ?
C32 C321 C322 111.2(10) . . ?
C323 C321 C322 107.5(13) . . ?
C36 C361 C362 110.0(13) . . ?
C36 C361 C363 117.3(12) . . ?
C362 C361 C363 110.0(10) . . ?
C52 C521 C522 113.9(12) . . ?
C52 C521 C523 112.4(11) . . ?
C522 C521 C523 108.0(13) . . ?
C563 C561 C562 111.9(12) . . ?
C563 C561 C56 113.0(10) . . ?
C562 C561 C56 108.4(10) . . ?
C722 C721 C72 112.2(12) . . ?
C722 C721 C723 110.8(11) . . ?
C72 C721 C723 110.9(12) . . ?
C763 C761 C76 114.1(11) . . ?
C763 C761 C762 108.4(12) . . ?
C76 C761 C762 111.7(12) . . ?
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
Si1 O3 1.585(9) . ?
Si1 O2 1.596(8) . ?
Si1 O1 1.625(8) . ?
Si1 N1 1.751(10) . ?
Zn1 O9 1.846(7) . ?
Zn1 O3 1.950(7) . ?
Zn1 O12 1.988(8) . ?
Zn1 O13 2.048(7) . ?
Zn1 Zn2 2.8396(19) . ?
N1 C11 1.474(16) . ?
N1 Si2 1.717(12) . ?
Si2 C22 1.846(16) . ?
Si2 C21 1.870(14) . ?
Si2 C23 1.888(13) . ?
O2 Zn4 1.897(7) . ?
Zn2 O6 1.882(7) . ?
Zn2 O12 1.938(7) . ?
Zn2 O3 2.029(8) . ?
Zn2 O14 2.053(8) . ?
Si3 O6 1.603(7) . ?
Si3 O5 1.633(8) . ?
Si3 O4 1.647(9) . ?
Si3 N3 1.717(8) . ?
Zn3 O11 1.844(8) . ?
Zn3 O8 1.939(8) . ?
Zn3 O5 2.007(6) . ?
Zn3 O15 2.007(7) . ?
Zn3 Zn4 2.850(3) . ?
N3 C31 1.470(16) . ?
N3 Si4 1.747(10) . ?
Si4 C43 1.851(15) . ?
Si4 C41 1.865(12) . ?
Si4 C42 1.895(12) . ?
Zn4 O5 1.943(8) . ?
Zn4 O16 2.023(8) . ?
Zn4 O8 2.040(7) . ?
N5 C51 1.475(13) . ?
N5 Si6 1.733(10) . ?
N5 Si5 1.735(9) . ?
Si5 O8 1.618(8) . ?
Si5 O9 1.633(8) . ?
Si5 O7 1.649(9) . ?
Si6 C63 1.826(15) . ?
Si6 C61 1.870(13) . ?
Si6 C62 1.880(14) . ?
N7 C71 1.451(14) . ?
N7 Si7 1.717(11) . ?
N7 Si8 1.743(11) . ?
Si7 O11 1.616(8) . ?
Si7 O10 1.622(8) . ?
Si7 O12 1.647(7) . ?
Si8 C83 1.837(13) . ?
Si8 C82 1.869(13) . ?
Si8 C81 1.880(15) . ?
C11 C16 1.341(17) . ?
C11 C12 1.410(16) . ?
C12 C13 1.399(19) . ?
C12 C125 1.505(19) . ?
O13 C91 1.426(17) . ?
O13 C94 1.467(16) . ?
C13 C14 1.35(2) . ?
O14 C104 1.408(17) . ?
O14 C101 1.467(16) . ?
C14 C15 1.345(19) . ?
O15 C114 1.440(16) . ?
O15 C111 1.477(16) . ?
C15 C16 1.462(18) . ?
O16 C121 1.439(16) . ?
O16 C124 1.478(14) . ?
C16 C161 1.527(17) . ?
C31 C32 1.40(2) . ?
C31 C36 1.447(17) . ?
C32 C33 1.376(19) . ?
C32 C321 1.456(18) . ?
C33 C34 1.37(2) . ?
C34 C35 1.47(3) . ?
C35 C36 1.32(2) . ?
C36 C361 1.47(2) . ?
C51 C56 1.384(17) . ?
C51 C52 1.405(18) . ?
C52 C53 1.390(16) . ?
C52 C521 1.506(19) . ?
C53 C54 1.39(2) . ?
C54 C55 1.37(2) . ?
C55 C56 1.392(15) . ?
C56 C561 1.573(18) . ?
C71 C76 1.390(16) . ?
C71 C72 1.413(15) . ?
C72 C73 1.403(17) . ?
C72 C721 1.534(17) . ?
C73 C74 1.384(19) . ?
C74 C75 1.380(18) . ?
C75 C76 1.342(16) . ?
C76 C761 1.524(16) . ?
C91 C92 1.33(2) . ?
C92 C93 1.53(3) . ?
C93 C94 1.48(2) . ?
C101 C102 1.48(2) . ?
C102 C103 1.43(3) . ?
C103 C104 1.49(2) . ?
C111 C112 1.527(19) . ?
C112 C113 1.36(2) . ?
C113 C114 1.492(17) . ?
C121 C122 1.49(2) . ?
C125 C127 1.56(2) . ?
C125 C126 1.57(2) . ?
C122 C123 1.47(2) . ?
C123 C124 1.50(2) . ?
C131 C136 1.3897 . ?
C131 C132 1.3901 . ?
C131 C137 1.5275 . ?
C132 C133 1.3900 . ?
C133 C134 1.3897 . ?
C134 C135 1.3902 . ?
C135 C136 1.3905 . ?
C161 C163 1.509(19) . ?
C161 C162 1.54(2) . ?
C321 C323 1.53(2) . ?
C321 C322 1.556(18) . ?
C361 C362 1.555(17) . ?
C361 C363 1.561(19) . ?
C521 C522 1.507(17) . ?
C521 C523 1.56(2) . ?
C561 C563 1.498(19) . ?
C561 C562 1.567(16) . ?
C721 C722 1.46(2) . ?
C721 C723 1.54(2) . ?
C761 C763 1.511(18) . ?
C761 C762 1.55(2) . ?
