#------------------------------------------------------------------------------
#$Date: 2021-09-18 01:58:04 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708303.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_7708303
loop_
_publ_author_name
'Damoc, Madalin'
'Stoica, Alexandru-Constantin'
'Dascalu, Mihaela'
'Asandulesa, Mihai'
'Shova, Sergiu'
'Cazacu, Maria'
_publ_section_title
;
 Dual crystalline-amorphous salen-metal complexes behave like nematic
 droplets with AIEgens vistas.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt01980e
_journal_year                    2021
_chemical_formula_moiety         '3(C24 H30 Cl4 N2 O3 Si2 Zn), C H2 Cl2'
_chemical_formula_sum            'C73 H92 Cl14 N6 O9 Si6 Zn3'
_chemical_formula_weight         2058.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-01 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.587(3)
_cell_angle_beta                 104.598(4)
_cell_angle_gamma                109.175(4)
_cell_formula_units_Z            2
_cell_length_a                   15.6914(9)
_cell_length_b                   17.4652(7)
_cell_length_c                   19.6006(8)
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    180.05(10)
_cell_measurement_theta_max      24.6710
_cell_measurement_theta_min      1.5310
_cell_volume                     4723.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  46.00   1.00   30.00    --  -15.76  57.00  30.00   74
  2  ω      2.00  79.00   1.00   30.00    --   17.94  57.00 120.00   77
  3  ω      6.00  78.00   1.00   30.00    --   17.94  57.00 -90.00   72
  4  ω     16.00  83.00   1.00   30.00    --   17.94  57.00-180.00   67
  5  ω    -23.00  23.00   1.00   30.00    --  -15.76 -99.00   0.00   46
  6  ω    -32.00  29.00   1.00   30.00    --  -15.76  57.00 -30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0485654000
_diffrn_orient_matrix_UB_12      -0.0092534000
_diffrn_orient_matrix_UB_13      -0.0192567000
_diffrn_orient_matrix_UB_21      -0.0050116000
_diffrn_orient_matrix_UB_22      -0.0404048000
_diffrn_orient_matrix_UB_23      -0.0188917000
_diffrn_orient_matrix_UB_31      -0.0136156000
_diffrn_orient_matrix_UB_32      -0.0167111000
_diffrn_orient_matrix_UB_33      0.0279836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.514
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         16648
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+12.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11272
_reflns_number_total             16648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01980e2.cif
_cod_data_source_block           shi_4176_mada
_cod_database_code               7708303
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H30N2O4Cl2Si2Zn1
_chemical_oxdiff_usercomment     DS_39
_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_max   0.905
_shelx_estimated_absorpt_t_min   0.628
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C1X \\sim Cl2X-C1X
 with sigma of 0.01
 Cl2X-C1X \\sim Cl2-C1
 with sigma of 0.01
 Cl1-C1X \\sim Cl1-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2X) = Uanis(Cl2)
Uanis(C1X) = Uanis(C1)
4. Others
 Sof(Cl2X)=Sof(C1X)=Sof(H7DA)=Sof(H8DA)=1-FVAR(1)
 Sof(Cl2)=Sof(C1)=Sof(H5DA)=Sof(H6DA)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8A(HC,HD), C9A(HE,HF), C10A(HG,HH), C15A(HU,HV), C16A(HW,HX), C17A(HY,HZ),
 C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10A,H10B), C15B(H15A,H15B), C16B(H16A,
 H16B), C17B(H17A,H17B), C8C(H6AA,H7AA), C9C(H8AA,H9AA), C10C(H0BA,H1BA),
 C15C(H6CA,H7CA), C16C(H8CA,H9CA), C17C(H0DA,H1DA), C1(H5DA,H6DA), C1X(H7DA,
 H8DA)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H), C5A(HA), C7A(HB), C18A(H0AA), C20A(H1AA), C22A(H2AA), C3B(H3B),
 C5B(H5B), C7B(H7B), C18B(H18B), C20B(H20B), C22B(H22B), C3C(H3AA), C5C(H4AA),
 C7C(H5AA), C18C(H2DA), C20C(H3DA), C22C(H4DA)
5.c Idealised Me refined as rotating group:
 C11A(HI,HJ,HK), C12A(HL,HM,HN), C13A(HO,HP,HQ), C14A(HR,HS,HT), C11B(H11A,
 H11B,H11C), C12B(H12A,H12B,H12C), C13B(H13A,H13B,H13C), C14B(H14A,H14B,H14C),
 C11C(H2BA,H3BA,H4BA), C12C(H5BA,H6BA,H7BA), C13C(H0CA,H1CA,H2CA), C14C(H3CA,
 H4CA,H5CA)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Zn1A Zn 0.43510(6) 0.96095(5) 0.23923(4) 0.0333(2) Uani 1 1 d . . . . .
Cl1A Cl 0.62391(18) 1.05338(14) 0.49037(11) 0.0621(7) Uani 1 1 d . . . . .
Cl2A Cl 0.5248(2) 1.31767(15) 0.53217(12) 0.0751(8) Uani 1 1 d . . . . .
Cl3A Cl 0.45634(14) 0.60796(11) 0.00234(10) 0.0414(5) Uani 1 1 d . . . . .
Cl4A Cl 0.54941(15) 0.94108(11) 0.03871(10) 0.0427(5) Uani 1 1 d . . . . .
Si1A Si 0.04573(15) 0.92038(13) 0.14314(11) 0.0365(5) Uani 1 1 d . . . . .
Si2A Si 0.04434(15) 0.74731(13) 0.17674(12) 0.0397(5) Uani 1 1 d . . . . .
O1A O 0.5167(4) 1.0197(3) 0.3375(2) 0.0392(13) Uani 1 1 d . . . . .
O2A O 0.4820(3) 0.9351(3) 0.1615(2) 0.0352(12) Uani 1 1 d . . . . .
O3A O 0.0637(4) 0.8416(3) 0.1678(3) 0.0639(17) Uani 1 1 d . . . . .
N1A N 0.3871(4) 1.0515(3) 0.2232(3) 0.0246(13) Uani 1 1 d . . . . .
N2A N 0.3815(4) 0.8419(3) 0.2459(3) 0.0267(13) Uani 1 1 d . . . . .
C1A C 0.5120(5) 1.0848(4) 0.3776(3) 0.0278(16) Uani 1 1 d . . . . .
C2A C 0.5622(5) 1.1111(4) 0.4545(4) 0.0348(18) Uani 1 1 d . . . . .
C3A C 0.5657(6) 1.1815(5) 0.4997(4) 0.039(2) Uani 1 1 d . . . . .
H H 0.600808 1.197490 0.549278 0.047 Uiso 1 1 calc R . . . .
C4A C 0.5178(6) 1.2291(4) 0.4724(4) 0.0381(19) Uani 1 1 d . . . . .
C5A C 0.4682(5) 1.2077(4) 0.3991(4) 0.0339(17) Uani 1 1 d . . . . .
HA H 0.438049 1.241360 0.380817 0.041 Uiso 1 1 calc R . . . .
C6A C 0.4624(5) 1.1345(4) 0.3506(3) 0.0248(15) Uani 1 1 d . . . . .
C7A C 0.4083(5) 1.1180(4) 0.2748(3) 0.0254(15) Uani 1 1 d . . . . .
HB H 0.386647 1.158891 0.261853 0.031 Uiso 1 1 calc R . . . .
C8A C 0.3298(5) 1.0464(4) 0.1484(3) 0.0274(16) Uani 1 1 d . . . . .
HC H 0.360012 1.031247 0.113702 0.033 Uiso 1 1 calc R . . . .
HD H 0.328215 1.101137 0.146927 0.033 Uiso 1 1 calc R . . . .
C9A C 0.2284(5) 0.9817(4) 0.1259(4) 0.0338(18) Uani 1 1 d . . . . .
HE H 0.198001 0.972394 0.073894 0.041 Uiso 1 1 calc R . . . .
HF H 0.231163 0.928886 0.133146 0.041 Uiso 1 1 calc R . . . .
C10A C 0.1660(5) 1.0046(4) 0.1663(4) 0.0357(18) Uani 1 1 d . . . . .
HG H 0.158214 1.054632 0.155538 0.043 Uiso 1 1 calc R . . . .
HH H 0.198616 1.018591 0.218564 0.043 Uiso 1 1 calc R . . . .
C11A C -0.0234(6) 0.9548(6) 0.1955(4) 0.059(3) Uani 1 1 d . . . . .
HI H -0.081468 0.908148 0.188065 0.089 Uiso 1 1 calc GR . . . .
HJ H -0.038465 0.999104 0.179130 0.089 Uiso 1 1 calc GR . . . .
HK H 0.013629 0.975205 0.246669 0.089 Uiso 1 1 calc GR . . . .
C12A C -0.0149(6) 0.8870(6) 0.0435(4) 0.063(3) Uani 1 1 d . . . . .
HL H 0.023011 0.867122 0.019305 0.094 Uiso 1 1 calc GR . . . .
HM H -0.023044 0.933901 0.027410 0.094 Uiso 1 1 calc GR . . . .
HN H -0.076287 0.842502 0.031715 0.094 Uiso 1 1 calc GR . . . .
C13A C -0.0234(6) 0.7292(5) 0.2416(5) 0.056(2) Uani 1 1 d . . . . .
HO H 0.009250 0.774038 0.286175 0.084 Uiso 1 1 calc GR . . . .
HP H -0.028196 0.676493 0.252284 0.084 Uiso 1 1 calc GR . . . .
HQ H -0.086312 0.727555 0.220049 0.084 Uiso 1 1 calc GR . . . .
C14A C -0.0230(6) 0.6684(5) 0.0870(5) 0.061(3) Uani 1 1 d . . . . .
HR H -0.086180 0.667985 0.069768 0.091 Uiso 1 1 calc GR . . . .
HS H -0.027156 0.613694 0.091981 0.091 Uiso 1 1 calc GR . . . .
HT H 0.009269 0.682604 0.052447 0.091 Uiso 1 1 calc GR . . . .
C15A C 0.1660(5) 0.7452(5) 0.2133(4) 0.043(2) Uani 1 1 d . . . . .
HU H 0.159259 0.694115 0.228675 0.052 Uiso 1 1 calc R . . . .
HV H 0.193218 0.743022 0.174058 0.052 Uiso 1 1 calc R . . . .
C16A C 0.2357(5) 0.8213(4) 0.2781(4) 0.0343(18) Uani 1 1 d . . . . .
HW H 0.236907 0.872493 0.264566 0.041 Uiso 1 1 calc R . . . .
HX H 0.212194 0.819766 0.319301 0.041 Uiso 1 1 calc R . . . .
C17A C 0.3368(5) 0.8244(4) 0.3018(4) 0.0313(17) Uani 1 1 d . . . . .
HY H 0.374316 0.867905 0.347568 0.038 Uiso 1 1 calc R . . . .
HZ H 0.335616 0.770850 0.310136 0.038 Uiso 1 1 calc R . . . .
C18A C 0.3938(4) 0.7813(4) 0.2067(3) 0.0247(15) Uani 1 1 d . . . . .
H0AA H 0.375765 0.730055 0.218145 0.030 Uiso 1 1 calc R . . . .
C19A C 0.4323(5) 0.7848(4) 0.1473(3) 0.0262(16) Uani 1 1 d . . . . .
C20A C 0.4294(5) 0.7082(4) 0.1089(3) 0.0275(16) Uani 1 1 d . . . . .
H1AA H 0.406522 0.660071 0.124113 0.033 Uiso 1 1 calc R . . . .
C21A C 0.4594(5) 0.7032(4) 0.0499(4) 0.0277(16) Uani 1 1 d . . . . .
C22A C 0.4951(5) 0.7746(4) 0.0269(4) 0.0291(16) Uani 1 1 d . . . . .
H2AA H 0.515020 0.770817 -0.014013 0.035 Uiso 1 1 calc R . . . .
C23A C 0.5009(5) 0.8506(4) 0.0648(3) 0.0264(16) Uani 1 1 d . . . . .
C24A C 0.4711(5) 0.8604(4) 0.1269(3) 0.0269(16) Uani 1 1 d . . . . .
Zn1B Zn 0.62303(6) 0.69408(5) 0.28809(4) 0.0279(2) Uani 1 1 d . . . . .
Cl1B Cl 0.70227(15) 0.61171(13) 0.07611(10) 0.0470(5) Uani 1 1 d . . . . .
Cl2B Cl 0.76201(17) 0.91667(16) 0.02981(13) 0.0661(7) Uani 1 1 d . . . . .
Cl3B Cl 0.34630(16) 0.36366(12) 0.41288(12) 0.0521(6) Uani 1 1 d . . . . .
Cl4B Cl 0.28920(13) 0.57997(12) 0.25996(10) 0.0415(5) Uani 1 1 d . . . . .
Si1B Si 0.85809(14) 0.97284(12) 0.55069(10) 0.0311(5) Uani 1 1 d . . . . .
Si2B Si 0.91365(16) 0.81985(13) 0.58463(11) 0.0384(5) Uani 1 1 d . . . . .
O1B O 0.6634(4) 0.6793(3) 0.2036(2) 0.0347(12) Uani 1 1 d . . . . .
O2B O 0.4928(3) 0.6363(3) 0.2812(2) 0.0320(11) Uani 1 1 d . . . . .
O3B O 0.9010(4) 0.9010(3) 0.5614(3) 0.0389(12) Uani 1 1 d . . . . .
N1B N 0.6440(4) 0.8151(3) 0.2995(3) 0.0277(13) Uani 1 1 d . . . . .
N2B N 0.6807(4) 0.6337(3) 0.3507(3) 0.0236(12) Uani 1 1 d . . . . .
C1B C 0.6876(5) 0.7359(4) 0.1692(3) 0.0259(15) Uani 1 1 d . . . . .
C2B C 0.7077(5) 0.7129(5) 0.1039(4) 0.0351(18) Uani 1 1 d . . . . .
C3B C 0.7301(5) 0.7668(5) 0.0616(4) 0.040(2) Uani 1 1 d . . . . .
H3B H 0.742105 0.749308 0.018777 0.048 Uiso 1 1 calc R . . . .
C4B C 0.7345(5) 0.8491(5) 0.0845(4) 0.043(2) Uani 1 1 d . . . . .
C5B C 0.7173(5) 0.8748(5) 0.1468(4) 0.0354(18) Uani 1 1 d . . . . .
H5B H 0.721536 0.929826 0.161146 0.042 Uiso 1 1 calc R . . . .
C6B C 0.6931(5) 0.8199(4) 0.1907(4) 0.0296(16) Uani 1 1 d . . . . .
C7B C 0.6689(5) 0.8525(4) 0.2520(4) 0.0292(16) Uani 1 1 d . . . . .
H7B H 0.671578 0.907325 0.258288 0.035 Uiso 1 1 calc R . . . .
C8B C 0.6151(5) 0.8566(4) 0.3559(3) 0.0313(17) Uani 1 1 d . . . . .
H8BA H 0.550857 0.821088 0.352049 0.038 Uiso 1 1 calc R . . . .
H8BB H 0.614012 0.909412 0.347319 0.038 Uiso 1 1 calc R . . . .
C9B C 0.6833(5) 0.8739(4) 0.4340(3) 0.0286(16) Uani 1 1 d . . . . .
H9BA H 0.652777 0.887506 0.468972 0.034 Uiso 1 1 calc R . . . .
H9BB H 0.692874 0.822790 0.439042 0.034 Uiso 1 1 calc R . . . .
C10B C 0.7797(5) 0.9444(5) 0.4534(4) 0.0350(18) Uani 1 1 d . . . . .
H10A H 0.769877 0.994053 0.443538 0.042 Uiso 1 1 calc R . . . .
H10B H 0.812775 0.928266 0.421508 0.042 Uiso 1 1 calc R . . . .
C11B C 0.9606(6) 1.0737(5) 0.5736(4) 0.049(2) Uani 1 1 d . . . . .
H11A H 1.004892 1.082803 0.620973 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.938478 1.118831 0.574410 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.991904 1.071903 0.537496 0.074 Uiso 1 1 calc GR . . . .
C12B C 0.7868(6) 0.9802(6) 0.6127(4) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.732353 0.928157 0.599209 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.765547 1.025392 0.608386 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.825674 0.990850 0.662384 0.079 Uiso 1 1 calc GR . . . .
C13B C 1.0406(6) 0.8356(6) 0.6049(5) 0.064(3) Uani 1 1 d . . . . .
H13A H 1.058277 0.840392 0.561875 0.097 Uiso 1 1 calc GR . . . .
H13B H 1.050012 0.788429 0.619566 0.097 Uiso 1 1 calc GR . . . .
H13C H 1.079434 0.886231 0.643790 0.097 Uiso 1 1 calc GR . . . .
C14B C 0.8789(7) 0.8099(6) 0.6668(4) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.924067 0.856000 0.707938 0.102 Uiso 1 1 calc GR . . . .
H14B H 0.878266 0.757695 0.676538 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.816406 0.810886 0.658638 0.102 Uiso 1 1 calc GR . . . .
C15B C 0.8324(6) 0.7254(4) 0.5050(4) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.842405 0.676208 0.515777 0.051 Uiso 1 1 calc R . . . .
H15B H 0.766791 0.716886 0.500626 0.051 Uiso 1 1 calc R . . . .
C16B C 0.8456(5) 0.7310(4) 0.4322(4) 0.0375(18) Uani 1 1 d . . . . .
H16A H 0.912227 0.743523 0.437180 0.045 Uiso 1 1 calc R . . . .
H16B H 0.830768 0.777553 0.419298 0.045 Uiso 1 1 calc R . . . .
C17B C 0.7843(5) 0.6517(4) 0.3704(4) 0.0332(17) Uani 1 1 d . . . . .
H17A H 0.803538 0.657178 0.327556 0.040 Uiso 1 1 calc R . . . .
H17B H 0.795694 0.604392 0.384637 0.040 Uiso 1 1 calc R . . . .
C18B C 0.6277(5) 0.5705(4) 0.3668(3) 0.0262(16) Uani 1 1 d . . . . .
H18B H 0.658325 0.540285 0.390743 0.031 Uiso 1 1 calc R . . . .
C19B C 0.5245(5) 0.5411(4) 0.3514(3) 0.0228(15) Uani 1 1 d . . . . .
C20B C 0.4866(5) 0.4755(4) 0.3818(3) 0.0310(17) Uani 1 1 d . . . . .
H20B H 0.526927 0.454235 0.408448 0.037 Uiso 1 1 calc R . . . .
C21B C 0.3923(5) 0.4429(4) 0.3726(4) 0.0335(18) Uani 1 1 d . . . . .
C22B C 0.3308(5) 0.4741(4) 0.3337(4) 0.0329(17) Uani 1 1 d . . . . .
H22B H 0.265879 0.451333 0.327286 0.039 Uiso 1 1 calc R . . . .
C23B C 0.3672(5) 0.5389(4) 0.3049(4) 0.0313(17) Uani 1 1 d . . . . .
C24B C 0.4642(5) 0.5756(4) 0.3115(3) 0.0263(16) Uani 1 1 d . . . . .
Zn1C Zn 0.59134(6) 0.33836(5) 0.26264(4) 0.0294(2) Uani 1 1 d . . . . .
Cl1C Cl 0.25162(15) 0.23934(13) 0.20255(13) 0.0560(6) Uani 1 1 d . . . . .
Cl2C Cl 0.24746(13) 0.48489(12) 0.07051(10) 0.0376(4) Uani 1 1 d . . . . .
Cl3C Cl 0.87503(19) 0.25488(17) 0.57223(13) 0.0721(7) Uani 1 1 d . . . . .
Cl4C Cl 0.74686(16) 0.49460(13) 0.51501(10) 0.0502(6) Uani 1 1 d . . . . .
Si1C Si 0.90342(16) 0.40303(14) 0.11810(13) 0.0419(6) Uani 1 1 d . . . . .
Si2C Si 0.82708(16) 0.21022(14) 0.11747(12) 0.0390(5) Uani 1 1 d . . . . .
O1C O 0.4553(3) 0.3056(3) 0.2256(3) 0.0337(12) Uani 1 1 d . . . . .
O2C O 0.6603(4) 0.3876(3) 0.3667(2) 0.0362(12) Uani 1 1 d . . . . .
O3C O 0.8724(4) 0.3117(3) 0.1366(3) 0.0411(13) Uani 1 1 d . . . . .
N1C N 0.6261(4) 0.4305(3) 0.2147(3) 0.0257(13) Uani 1 1 d . . . . .
N2C N 0.6204(4) 0.2336(3) 0.2547(3) 0.0296(14) Uani 1 1 d . . . . .
C1C C 0.4131(5) 0.3469(4) 0.1911(3) 0.0277(16) Uani 1 1 d . . . . .
C2C C 0.3134(5) 0.3242(4) 0.1744(4) 0.0339(17) Uani 1 1 d . . . . .
C3C C 0.2629(5) 0.3645(4) 0.1372(4) 0.0341(18) Uani 1 1 d . . . . .
H3AA H 0.197035 0.345978 0.126482 0.041 Uiso 1 1 calc R . . . .
C4C C 0.3115(5) 0.4324(4) 0.1162(3) 0.0288(16) Uani 1 1 d . . . . .
C5C C 0.4069(5) 0.4590(4) 0.1304(3) 0.0270(16) Uani 1 1 d . . . . .
H4AA H 0.438241 0.504772 0.115209 0.032 Uiso 1 1 calc R . . . .
C6C C 0.4598(5) 0.4182(4) 0.1679(3) 0.0257(15) Uani 1 1 d . . . . .
C7C C 0.5620(5) 0.4549(4) 0.1812(3) 0.0246(15) Uani 1 1 d . . . . .
H5AA H 0.583720 0.501272 0.163403 0.030 Uiso 1 1 calc R . . . .
C8C C 0.7258(5) 0.4773(4) 0.2203(4) 0.0313(17) Uani 1 1 d . . . . .
H6AA H 0.766408 0.494423 0.271035 0.038 Uiso 1 1 calc R . . . .
H7AA H 0.730443 0.527798 0.204379 0.038 Uiso 1 1 calc R . . . .
C9C C 0.7601(5) 0.4245(4) 0.1742(4) 0.0360(18) Uani 1 1 d . . . . .
H8AA H 0.716635 0.404658 0.124243 0.043 Uiso 1 1 calc R . . . .
H9AA H 0.757986 0.375556 0.192028 0.043 Uiso 1 1 calc R . . . .
C10C C 0.8601(5) 0.4700(5) 0.1740(4) 0.043(2) Uani 1 1 d . . . . .
H0BA H 0.903418 0.491017 0.224137 0.051 Uiso 1 1 calc R . . . .
H1BA H 0.861906 0.518288 0.155174 0.051 Uiso 1 1 calc R . . . .
C11C C 0.8454(7) 0.3888(6) 0.0192(5) 0.070(3) Uani 1 1 d . . . . .
H2BA H 0.856477 0.345048 -0.009438 0.105 Uiso 1 1 calc GR . . . .
H3BA H 0.871909 0.440490 0.007037 0.105 Uiso 1 1 calc GR . . . .
H4BA H 0.777962 0.373349 0.008994 0.105 Uiso 1 1 calc GR . . . .
C12C C 1.0359(6) 0.4501(6) 0.1429(6) 0.075(3) Uani 1 1 d . . . . .
H5BA H 1.064775 0.455919 0.193866 0.112 Uiso 1 1 calc GR . . . .
H6BA H 1.055106 0.504574 0.133830 0.112 Uiso 1 1 calc GR . . . .
H7BA H 1.056036 0.414194 0.113800 0.112 Uiso 1 1 calc GR . . . .
C13C C 0.7572(7) 0.1659(6) 0.0176(4) 0.065(3) Uani 1 1 d . . . . .
H0CA H 0.711600 0.191062 0.004829 0.097 Uiso 1 1 calc GR . . . .
H1CA H 0.724282 0.106010 0.006859 0.097 Uiso 1 1 calc GR . . . .
H2CA H 0.799886 0.177766 -0.010350 0.097 Uiso 1 1 calc GR . . . .
C14C C 0.9255(7) 0.1723(6) 0.1440(6) 0.072(3) Uani 1 1 d . . . . .
H3CA H 0.971054 0.193099 0.119950 0.108 Uiso 1 1 calc GR . . . .
H4CA H 0.899606 0.111829 0.129572 0.108 Uiso 1 1 calc GR . . . .
H5CA H 0.956462 0.192489 0.196121 0.108 Uiso 1 1 calc GR . . . .
C15C C 0.7444(5) 0.1806(5) 0.1714(4) 0.0395(19) Uani 1 1 d . . . . .
H6CA H 0.734316 0.123778 0.174929 0.047 Uiso 1 1 calc R . . . .
H7CA H 0.774666 0.218011 0.220767 0.047 Uiso 1 1 calc R . . . .
C16C C 0.6470(5) 0.1849(4) 0.1385(4) 0.0307(17) Uani 1 1 d . . . . .
H8CA H 0.657305 0.240304 0.130940 0.037 Uiso 1 1 calc R . . . .
H9CA H 0.614368 0.143936 0.090860 0.037 Uiso 1 1 calc R . . . .
C17C C 0.5822(5) 0.1682(4) 0.1856(4) 0.0366(18) Uani 1 1 d . . . . .
H0DA H 0.519558 0.164983 0.158567 0.044 Uiso 1 1 calc R . . . .
H1DA H 0.574484 0.114235 0.195733 0.044 Uiso 1 1 calc R . . . .
C18C C 0.6672(5) 0.2204(4) 0.3127(4) 0.0286(16) Uani 1 1 d . . . . .
H2DA H 0.673448 0.168796 0.306268 0.034 Uiso 1 1 calc R . . . .
C19C C 0.7110(5) 0.2753(4) 0.3862(4) 0.0290(16) Uani 1 1 d . . . . .
C20C C 0.7638(5) 0.2452(5) 0.4377(4) 0.0384(19) Uani 1 1 d . . . . .
H3DA H 0.767536 0.193323 0.422599 0.046 Uiso 1 1 calc R . . . .
C21C C 0.8087(6) 0.2913(5) 0.5087(4) 0.045(2) Uani 1 1 d . . . . .
C22C C 0.8025(6) 0.3674(5) 0.5340(4) 0.043(2) Uani 1 1 d . . . . .
H4DA H 0.831325 0.397286 0.583176 0.051 Uiso 1 1 calc R . . . .
C23C C 0.7526(5) 0.3979(4) 0.4843(4) 0.0332(17) Uani 1 1 d . . . . .
C24C C 0.7052(5) 0.3537(4) 0.4093(4) 0.0284(16) Uani 1 1 d . . . . .
Cl1 Cl 0.9374(3) 0.5073(3) 0.40163(19) 0.1188(12) Uani 1 1 d D . . . .
Cl2 Cl 1.047(9) 0.413(5) 0.366(4) 0.176(3) Uani 0.065(10) 1 d D . P A 1
Cl2X Cl 0.9722(6) 0.3734(3) 0.3234(3) 0.176(3) Uani 0.935(10) 1 d D . P A 2
C1 C 1.016(10) 0.457(10) 0.431(5) 0.104(5) Uani 0.065(10) 1 d D . P A 1
H5DA H 1.072722 0.498714 0.469385 0.124 Uiso 0.065(10) 1 calc R . P A 1
H6DA H 0.984927 0.414582 0.452989 0.124 Uiso 0.065(10) 1 calc R . P A 1
C1X C 0.9669(10) 0.4182(8) 0.4029(8) 0.104(5) Uani 0.935(10) 1 d D . P A 2
H7DA H 1.028318 0.434957 0.440427 0.124 Uiso 0.935(10) 1 calc R . P A 2
H8DA H 0.919618 0.377088 0.416045 0.124 Uiso 0.935(10) 1 calc R . 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'
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'
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
O1A Zn1A N1A 95.2(2) . . ?
O1A Zn1A N2A 101.9(2) . . ?
O2A Zn1A O1A 122.9(2) . . ?
O2A Zn1A N1A 107.4(2) . . ?
O2A Zn1A N2A 95.5(2) . . ?
N1A Zn1A N2A 137.4(2) . . ?
O3A Si1A C10A 106.1(3) . . ?
O3A Si1A C11A 108.4(4) . . ?
O3A Si1A C12A 108.3(4) . . ?
C11A Si1A C10A 110.7(4) . . ?
C11A Si1A C12A 113.3(4) . . ?
C12A Si1A C10A 109.8(4) . . ?
O3A Si2A C13A 108.7(4) . . ?
O3A Si2A C14A 110.4(4) . . ?
O3A Si2A C15A 105.3(3) . . ?
C13A Si2A C15A 111.8(4) . . ?
C14A Si2A C13A 110.6(4) . . ?
C14A Si2A C15A 110.0(4) . . ?
C1A O1A Zn1A 124.7(4) . . ?
C24A O2A Zn1A 126.3(4) . . ?
Si1A O3A Si2A 160.9(4) . . ?
C7A N1A Zn1A 122.8(5) . . ?
C7A N1A C8A 117.4(5) . . ?
C8A N1A Zn1A 119.7(4) . . ?
C17A N2A Zn1A 119.4(4) . . ?
C18A N2A Zn1A 121.6(4) . . ?
C18A N2A C17A 118.7(6) . . ?
O1A C1A C2A 118.7(6) . . ?
O1A C1A C6A 125.2(6) . . ?
C6A C1A C2A 116.1(6) . . ?
C1A C2A Cl1A 118.2(5) . . ?
C3A C2A Cl1A 119.4(5) . . ?
C3A C2A C1A 122.4(6) . . ?
C2A C3A C4A 120.5(6) . . ?
C3A C4A Cl2A 118.5(5) . . ?
C5A C4A Cl2A 121.1(6) . . ?
C5A C4A C3A 120.3(6) . . ?
C4A C5A C6A 120.6(6) . . ?
C1A C6A C7A 124.2(6) . . ?
C5A C6A C1A 120.0(6) . . ?
C5A C6A C7A 115.8(6) . . ?
N1A C7A C6A 125.7(6) . . ?
N1A C8A C9A 111.6(5) . . ?
C10A C9A C8A 115.6(6) . . ?
C9A C10A Si1A 114.4(5) . . ?
C16A C15A Si2A 113.9(5) . . ?
C17A C16A C15A 113.7(6) . . ?
N2A C17A C16A 110.8(5) . . ?
N2A C18A C19A 127.1(6) . . ?
C20A C19A C18A 116.0(6) . . ?
C20A C19A C24A 120.5(6) . . ?
C24A C19A C18A 123.5(6) . . ?
C21A C20A C19A 121.1(6) . . ?
C20A C21A Cl3A 121.0(5) . . ?
C20A C21A C22A 120.4(6) . . ?
C22A C21A Cl3A 118.5(5) . . ?
C23A C22A C21A 119.5(6) . . ?
C22A C23A Cl4A 120.1(5) . . ?
C22A C23A C24A 123.0(6) . . ?
C24A C23A Cl4A 116.8(5) . . ?
O2A C24A C19A 125.2(6) . . ?
O2A C24A C23A 119.4(6) . . ?
C23A C24A C19A 115.4(6) . . ?
O1B Zn1B N1B 96.4(2) . . ?
O1B Zn1B N2B 104.4(2) . . ?
O2B Zn1B O1B 120.8(2) . . ?
O2B Zn1B N1B 106.7(2) . . ?
O2B Zn1B N2B 97.8(2) . . ?
N2B Zn1B N1B 133.4(2) . . ?
O3B Si1B C10B 109.1(3) . . ?
O3B Si1B C11B 107.2(3) . . ?
O3B Si1B C12B 110.2(3) . . ?
C11B Si1B C10B 110.9(3) . . ?
C11B Si1B C12B 110.1(4) . . ?
C12B Si1B C10B 109.3(3) . . ?
O3B Si2B C13B 107.9(3) . . ?
O3B Si2B C14B 109.7(4) . . ?
O3B Si2B C15B 106.6(3) . . ?
C13B Si2B C15B 112.5(4) . . ?
C14B Si2B C13B 109.7(4) . . ?
C14B Si2B C15B 110.3(4) . . ?
C1B O1B Zn1B 125.2(4) . . ?
C24B O2B Zn1B 124.3(4) . . ?
Si2B O3B Si1B 159.4(3) . . ?
C7B N1B Zn1B 120.8(5) . . ?
C7B N1B C8B 120.2(6) . . ?
C8B N1B Zn1B 118.2(4) . . ?
C17B N2B Zn1B 120.5(4) . . ?
C18B N2B Zn1B 120.7(5) . . ?
C18B N2B C17B 118.1(6) . . ?
O1B C1B C2B 118.4(6) . . ?
O1B C1B C6B 124.9(6) . . ?
C2B C1B C6B 116.7(6) . . ?
C1B C2B Cl1B 118.1(5) . . ?
C3B C2B Cl1B 118.7(6) . . ?
C3B C2B C1B 123.2(7) . . ?
C2B C3B C4B 118.4(7) . . ?
C3B C4B Cl2B 118.0(6) . . ?
C5B C4B Cl2B 121.1(7) . . ?
C5B C4B C3B 120.9(7) . . ?
C4B C5B C6B 121.5(7) . . ?
C1B C6B C7B 124.5(6) . . ?
C5B C6B C1B 119.3(6) . . ?
C5B C6B C7B 116.1(6) . . ?
N1B C7B C6B 127.9(6) . . ?
N1B C8B C9B 112.1(5) . . ?
C10B C9B C8B 114.6(6) . . ?
C9B C10B Si1B 114.8(5) . . ?
C16B C15B Si2B 115.3(5) . . ?
C15B C16B C17B 114.0(6) . . ?
N2B C17B C16B 113.3(5) . . ?
N2B C18B C19B 126.9(6) . . ?
C20B C19B C18B 114.6(6) . . ?
C20B C19B C24B 120.4(6) . . ?
C24B C19B C18B 125.0(6) . . ?
C21B C20B C19B 120.9(7) . . ?
C20B C21B Cl3B 120.6(6) . . ?
C20B C21B C22B 120.7(7) . . ?
C22B C21B Cl3B 118.7(6) . . ?
C23B C22B C21B 119.0(7) . . ?
C22B C23B Cl4B 117.9(6) . . ?
C22B C23B C24B 123.7(7) . . ?
C24B C23B Cl4B 118.4(5) . . ?
O2B C24B C19B 124.8(6) . . ?
O2B C24B C23B 119.8(6) . . ?
C23B C24B C19B 115.3(6) . . ?
O1C Zn1C O2C 120.3(2) . . ?
O1C Zn1C N1C 97.1(2) . . ?
O1C Zn1C N2C 108.8(2) . . ?
O2C Zn1C N1C 106.6(2) . . ?
O2C Zn1C N2C 96.2(2) . . ?
N1C Zn1C N2C 130.0(2) . . ?
O3C Si1C C10C 106.9(3) . . ?
O3C Si1C C11C 109.9(4) . . ?
O3C Si1C C12C 108.7(4) . . ?
C11C Si1C C10C 109.5(4) . . ?
C11C Si1C C12C 110.5(5) . . ?
C12C Si1C C10C 111.4(4) . . ?
O3C Si2C C13C 109.1(4) . . ?
O3C Si2C C14C 108.9(4) . . ?
O3C Si2C C15C 107.6(3) . . ?
C13C Si2C C15C 109.1(4) . . ?
C14C Si2C C13C 111.7(4) . . ?
C14C Si2C C15C 110.3(4) . . ?
C1C O1C Zn1C 124.7(4) . . ?
C24C O2C Zn1C 125.4(4) . . ?
Si2C O3C Si1C 155.6(3) . . ?
C7C N1C Zn1C 120.6(5) . . ?
C7C N1C C8C 117.5(6) . . ?
C8C N1C Zn1C 121.8(4) . . ?
C17C N2C Zn1C 121.3(5) . . ?
C18C N2C Zn1C 119.8(5) . . ?
C18C N2C C17C 118.6(6) . . ?
O1C C1C C2C 120.5(6) . . ?
O1C C1C C6C 125.0(6) . . ?
C2C C1C C6C 114.4(6) . . ?
C1C C2C Cl1C 117.2(5) . . ?
C3C C2C Cl1C 118.6(6) . . ?
C3C C2C C1C 124.1(6) . . ?
C4C C3C C2C 118.8(7) . . ?
C3C C4C Cl2C 118.8(6) . . ?
C5C C4C Cl2C 120.2(5) . . ?
C5C C4C C3C 121.0(6) . . ?
C4C C5C C6C 121.0(6) . . ?
C1C C6C C7C 124.5(6) . . ?
C5C C6C C1C 120.6(6) . . ?
C5C C6C C7C 115.0(6) . . ?
N1C C7C C6C 127.4(6) . . ?
N1C C8C C9C 111.3(5) . . ?
C8C C9C C10C 114.2(6) . . ?
C9C C10C Si1C 113.9(5) . . ?
C16C C15C Si2C 113.8(5) . . ?
C17C C16C C15C 114.2(6) . . ?
N2C C17C C16C 112.2(6) . . ?
N2C C18C C19C 128.4(6) . . ?
C20C C19C C18C 115.0(6) . . ?
C24C C19C C18C 125.4(6) . . ?
C24C C19C C20C 119.5(6) . . ?
C21C C20C C19C 120.6(7) . . ?
C20C C21C Cl3C 120.8(6) . . ?
C20C C21C C22C 121.6(7) . . ?
C22C C21C Cl3C 117.6(6) . . ?
C23C C22C C21C 118.4(7) . . ?
C22C C23C Cl4C 118.8(6) . . ?
C22C C23C C24C 123.0(7) . . ?
C24C C23C Cl4C 118.2(5) . . ?
O2C C24C C19C 124.5(6) . . ?
O2C C24C C23C 118.6(6) . . ?
C19C C24C C23C 116.8(6) . . ?
Cl2 C1 Cl1 115(6) . . ?
Cl2X C1X Cl1 113.3(7) . . ?
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
Zn1A O1A 1.908(5) . ?
Zn1A O2A 1.903(4) . ?
Zn1A N1A 1.999(5) . ?
Zn1A N2A 2.010(5) . ?
Cl1A C2A 1.728(7) . ?
Cl2A C4A 1.732(7) . ?
Cl3A C21A 1.746(6) . ?
Cl4A C23A 1.735(6) . ?
Si1A O3A 1.617(6) . ?
Si1A C10A 1.858(7) . ?
Si1A C11A 1.837(8) . ?
Si1A C12A 1.838(8) . ?
Si2A O3A 1.622(6) . ?
Si2A C13A 1.856(8) . ?
Si2A C14A 1.847(8) . ?
Si2A C15A 1.878(8) . ?
O1A C1A 1.305(7) . ?
O2A C24A 1.300(7) . ?
N1A C7A 1.291(8) . ?
N1A C8A 1.486(8) . ?
N2A C17A 1.466(8) . ?
N2A C18A 1.299(8) . ?
C1A C2A 1.427(9) . ?
C1A C6A 1.424(9) . ?
C2A C3A 1.366(9) . ?
C3A C4A 1.377(10) . ?
C4A C5A 1.370(9) . ?
C5A C6A 1.422(9) . ?
C6A C7A 1.440(9) . ?
C8A C9A 1.517(9) . ?
C9A C10A 1.513(9) . ?
C15A C16A 1.535(9) . ?
C16A C17A 1.517(9) . ?
C18A C19A 1.441(9) . ?
C19A C20A 1.402(8) . ?
C19A C24A 1.430(9) . ?
C20A C21A 1.353(9) . ?
C21A C22A 1.388(9) . ?
C22A C23A 1.373(9) . ?
C23A C24A 1.415(9) . ?
Zn1B O1B 1.924(4) . ?
Zn1B O2B 1.917(5) . ?
Zn1B N1B 1.994(5) . ?
Zn1B N2B 1.985(5) . ?
Cl1B C2B 1.728(8) . ?
Cl2B C4B 1.746(7) . ?
Cl3B C21B 1.748(7) . ?
Cl4B C23B 1.741(7) . ?
Si1B O3B 1.626(5) . ?
Si1B C10B 1.871(7) . ?
Si1B C11B 1.845(8) . ?
Si1B C12B 1.864(7) . ?
Si2B O3B 1.616(5) . ?
Si2B C13B 1.845(8) . ?
Si2B C14B 1.842(8) . ?
Si2B C15B 1.881(7) . ?
O1B C1B 1.296(7) . ?
O2B C24B 1.307(7) . ?
N1B C7B 1.291(8) . ?
N1B C8B 1.467(8) . ?
N2B C17B 1.482(8) . ?
N2B C18B 1.286(8) . ?
C1B C2B 1.419(9) . ?
C1B C6B 1.425(9) . ?
C2B C3B 1.374(9) . ?
C3B C4B 1.405(11) . ?
C4B C5B 1.352(10) . ?
C5B C6B 1.416(9) . ?
C6B C7B 1.432(9) . ?
C8B C9B 1.545(9) . ?
C9B C10B 1.509(9) . ?
C15B C16B 1.507(9) . ?
C16B C17B 1.513(9) . ?
C18B C19B 1.461(9) . ?
C19B C20B 1.407(9) . ?
C19B C24B 1.425(9) . ?
C20B C21B 1.350(10) . ?
C21B C22B 1.386(10) . ?
C22B C23B 1.371(9) . ?
C23B C24B 1.405(9) . ?
Zn1C O1C 1.921(5) . ?
Zn1C O2C 1.940(5) . ?
Zn1C N1C 1.989(5) . ?
Zn1C N2C 2.018(5) . ?
Cl1C C2C 1.744(7) . ?
Cl2C C4C 1.753(7) . ?
Cl3C C21C 1.756(7) . ?
Cl4C C23C 1.735(7) . ?
Si1C O3C 1.638(5) . ?
Si1C C10C 1.873(8) . ?
Si1C C11C 1.856(9) . ?
Si1C C12C 1.862(8) . ?
Si2C O3C 1.614(5) . ?
Si2C C13C 1.869(8) . ?
Si2C C14C 1.864(8) . ?
Si2C C15C 1.872(7) . ?
O1C C1C 1.292(8) . ?
O2C C24C 1.298(7) . ?
N1C C7C 1.291(8) . ?
N1C C8C 1.474(8) . ?
N2C C17C 1.457(8) . ?
N2C C18C 1.289(8) . ?
C1C C2C 1.415(9) . ?
C1C C6C 1.431(9) . ?
C2C C3C 1.379(10) . ?
C3C C4C 1.373(9) . ?
C4C C5C 1.351(9) . ?
C5C C6C 1.411(9) . ?
C6C C7C 1.452(9) . ?
C8C C9C 1.499(9) . ?
C9C C10C 1.508(10) . ?
C15C C16C 1.533(10) . ?
C16C C17C 1.531(9) . ?
C18C C19C 1.440(9) . ?
C19C C20C 1.423(9) . ?
C19C C24C 1.410(9) . ?
C20C C21C 1.356(10) . ?
C21C C22C 1.382(10) . ?
C22C C23C 1.381(10) . ?
C23C C24C 1.416(9) . ?
Cl1 C1 1.764(16) . ?
Cl1 C1X 1.764(12) . ?
Cl2 C1 1.658(17) . ?
Cl2X C1X 1.658(13) . ?
