#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:53:07 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128768.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_7128768
loop_
_publ_author_name
'Hartmann, Deborah'
'Braner, Sven'
'Greb, Lutz'
_publ_section_title
;
 Bis(perchlorocatecholato)silane and heteroleptic bidonors: hidden
 frustrated Lewis pairs resulting from ring strain.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8572
_journal_page_last               8575
_journal_paper_doi               10.1039/d1cc03452a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H20 Cl8 N O5 P Si, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H21 Cl9 N O5 P Si'
_chemical_formula_weight         931.65
_chemical_properties_physical    Moisture-sensitive
_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     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.982(5)
_cell_angle_beta                 90.192(5)
_cell_angle_gamma                107.734(6)
_cell_formula_units_Z            4
_cell_length_a                   15.162(2)
_cell_length_b                   16.186(2)
_cell_length_c                   18.463(3)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.22
_cell_volume                     4026.6(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1871
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14102
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 68210 reflections, Rint = 0.1095
 (15428 with I > 3sig(I), Rint = 0.0671)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       plates,
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             14102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03452a2.cif
_cod_data_source_block           p-1_a
_cod_depositor_comments
'Adding full bibliography for 7128765--7128778.cif.'
_cod_original_formula_sum        'C36.50 H21 Cl9 N O5 P Si'
_cod_database_code               7128768
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C13B(H13B), C13A(H13A)
1.b Secondary CH2 refined with riding coordinates:
 C031(H03A,H03B)
1.c Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01H(H01H), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C022(H022), C023(H023),
 C026(H026), C028(H028), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 362Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[CH2Cl2] 
per Formula Unit which account for 84 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl01 Cl 0.81501(14) 0.70012(14) 0.85736(11) 0.0334(5) Uani 1 1 d . . . . .
Cl02 Cl 0.82523(14) 0.70442(15) 0.35945(11) 0.0373(5) Uani 1 1 d . . . . .
Cl03 Cl 0.90281(15) 0.89456(13) 0.83697(11) 0.0376(5) Uani 1 1 d . . . . .
P1B P 0.91388(14) 0.34704(14) 0.64464(11) 0.0275(5) Uani 1 1 d . . . . .
Cl05 Cl 0.94564(14) 0.29186(15) 0.16778(12) 0.0401(5) Uani 1 1 d . . . . .
P1A P 0.48509(14) 0.35111(15) 0.14857(12) 0.0308(5) Uani 1 1 d . . . . .
Cl07 Cl 0.59085(15) 0.23024(15) 0.35366(12) 0.0428(5) Uani 1 1 d . . . . .
Cl08 Cl 0.73301(14) 0.23445(14) -0.14508(11) 0.0371(5) Uani 1 1 d . . . . .
Cl09 Cl 0.41963(14) 0.29739(15) 0.66728(13) 0.0418(5) Uani 1 1 d . . . . .
Cl0A Cl 0.85540(16) 0.71618(14) 0.02703(11) 0.0431(6) Uani 1 1 d . . . . .
Cl0B Cl 0.87724(16) 0.89803(14) 0.33658(12) 0.0435(6) Uani 1 1 d . . . . .
Cl0C Cl 0.85508(16) 0.10727(14) -0.14372(12) 0.0434(5) Uani 1 1 d . . . . .
Cl0D Cl 0.95220(15) 0.12850(15) 0.01525(13) 0.0422(5) Uani 1 1 d . . . . .
Cl0E Cl 0.79206(16) 0.72199(15) 0.52814(12) 0.0431(6) Uani 1 1 d . . . . .
Cl0F Cl 0.88651(16) 0.90507(14) 0.67226(12) 0.0439(6) Uani 1 1 d . . . . .
Si1B Si 0.70723(15) 0.46210(15) 0.60845(12) 0.0282(5) Uani 1 1 d . . . . .
Cl0H Cl 0.89627(16) 0.90354(14) 0.16980(12) 0.0452(6) Uani 1 1 d . . . . .
Cl0I Cl 0.31023(15) 0.12568(15) 0.51863(14) 0.0464(6) Uani 1 1 d . . . . .
Si1A Si 0.76614(15) 0.46022(15) 0.11116(12) 0.0287(5) Uani 1 1 d . . . . .
Cl0K Cl 0.39087(16) 0.09891(15) 0.35905(13) 0.0503(6) Uani 1 1 d . . . . .
Cl0L Cl 0.9462(2) 0.2548(2) 0.35787(18) 0.0801(9) Uani 1 1 d . . . . .
Cl0M Cl 0.7830(2) 0.0919(2) 0.2973(2) 0.0950(11) Uani 1 1 d . . . . .
O4B O 0.7348(3) 0.5440(3) 0.7034(3) 0.0276(12) Uani 1 1 d . . . . .
O4A O 0.8003(3) 0.5469(3) 0.0747(3) 0.0249(12) Uani 1 1 d . . . . .
O3B O 0.7318(3) 0.5496(3) 0.5731(3) 0.0289(12) Uani 1 1 d . . . . .
O5B O 0.7966(3) 0.4289(3) 0.6238(3) 0.0281(12) Uani 1 1 d . . . . .
O1B O 0.6022(3) 0.4112(3) 0.6331(3) 0.0291(12) Uani 1 1 d . . . . .
O5A O 0.6555(3) 0.4289(3) 0.1266(3) 0.0288(12) Uani 1 1 d . . . . .
O1A O 0.7478(3) 0.3809(4) 0.0153(3) 0.0302(12) Uani 1 1 d . . . . .
O3A O 0.7951(3) 0.5442(4) 0.2054(3) 0.0304(12) Uani 1 1 d . . . . .
O2A O 0.8377(3) 0.4084(4) 0.1361(3) 0.0339(13) Uani 1 1 d . . . . .
O2B O 0.6717(3) 0.3826(3) 0.5120(3) 0.0303(12) Uani 1 1 d . . . . .
N1B N 1.0134(5) 0.4086(5) 0.5457(4) 0.0365(17) Uani 1 1 d . . . . .
C00Y C 0.7742(5) 0.6315(5) 0.7039(5) 0.0282(18) Uani 1 1 d . . . . .
C010 C 0.8155(5) 0.6293(5) 0.2047(4) 0.0270(18) Uani 1 1 d . . . . .
C011 C 0.8499(5) 0.7954(5) 0.7586(4) 0.0257(17) Uani 1 1 d . . . . .
C012 C 0.8132(5) 0.7106(5) 0.7679(4) 0.0249(17) Uani 1 1 d . . . . .
N1A N 0.4295(5) 0.4145(5) 0.0491(4) 0.0430(18) Uani 1 1 d . . . . .
C014 C 0.7941(5) 0.3180(5) 0.0058(4) 0.0227(17) Uani 1 1 d . . . . .
C015 C 0.7696(5) 0.6339(5) 0.6293(4) 0.0301(18) Uani 1 1 d . . . . .
C016 C 0.9121(5) 0.3885(5) 0.7477(4) 0.0286(18) Uani 1 1 d . . . . .
C017 C 0.5410(6) 0.2486(6) 0.4394(4) 0.0320(19) Uani 1 1 d . . . . .
C018 C 0.8211(5) 0.6324(5) 0.1302(4) 0.0280(18) Uani 1 1 d . . . . .
C019 C 0.8651(5) 0.7984(5) 0.1830(4) 0.0298(18) Uani 1 1 d . . . . .
C01B C 1.0101(5) 0.4245(5) 0.6217(4) 0.0279(18) Uani 1 1 d . . . . .
C01C C 0.5848(5) 0.3206(5) 0.5047(4) 0.0294(18) Uani 1 1 d . . . . .
C01D C 0.5468(5) 0.3363(5) 0.5737(4) 0.0284(18) Uani 1 1 d . . . . .
C01E C 0.8330(5) 0.7111(6) 0.2679(4) 0.0310(19) Uani 1 1 d . . . . .
C01F C 0.9493(5) 0.1076(5) 0.5080(4) 0.0296(18) Uani 1 1 d . . . . .
H01F H 0.977329 0.086966 0.462221 0.035 Uiso 1 1 calc R U . . .
C01G C 0.4671(5) 0.3956(6) 0.3763(4) 0.0316(19) Uani 1 1 d . . . . .
H01G H 0.421481 0.374304 0.406781 0.038 Uiso 1 1 calc R U . . .
C01H C 0.9553(5) 0.3535(5) 0.7923(4) 0.0305(18) Uani 1 1 d . . . . .
H01H H 0.980851 0.305591 0.767465 0.037 Uiso 1 1 calc R U . . .
C01I C 0.4014(5) 0.2384(5) 0.1132(4) 0.0315(19) Uani 1 1 d . . . . .
C01J C 0.8442(5) 0.3343(5) 0.0767(4) 0.0288(18) Uani 1 1 d . . . . .
C01K C 0.4150(5) 0.2028(5) 0.5124(5) 0.0319(19) Uani 1 1 d . . . . .
C01L C 0.8919(5) 0.2753(6) 0.0797(5) 0.034(2) Uani 1 1 d . . . . .
C01M C 0.9181(5) 0.2308(5) 0.6086(4) 0.0293(18) Uani 1 1 d . . . . .
C01N C 0.8952(6) 0.2031(6) 0.0113(5) 0.037(2) Uani 1 1 d . . . . .
C01O C 0.8673(6) 0.1663(5) 0.6413(5) 0.037(2) Uani 1 1 d . . . . .
H01O H 0.839780 0.186656 0.687416 0.044 Uiso 1 1 calc R U . . .
C01P C 0.8467(6) 0.1916(5) -0.0590(5) 0.0342(19) Uani 1 1 d . . . . .
C01Q C 0.4477(5) 0.3604(5) 0.2970(5) 0.0337(19) Uani 1 1 d . . . . .
H01Q H 0.389175 0.314857 0.272973 0.040 Uiso 1 1 calc R U . . .
C01R C 1.0763(6) 0.4986(5) 0.6789(5) 0.035(2) Uani 1 1 d . . . . .
H01R H 1.070830 0.509521 0.732319 0.042 Uiso 1 1 calc R U . . .
C01S C 0.7286(5) 0.2595(6) 0.5886(5) 0.037(2) Uani 1 1 d . . . . .
C01T C 0.9223(5) 0.4573(6) 0.9087(5) 0.037(2) Uani 1 1 d . . . . .
H01T H 0.924217 0.480135 0.963644 0.044 Uiso 1 1 calc R U . . .
C13B C 0.8070(6) 0.3410(5) 0.5894(4) 0.0308(19) Uani 1 1 d . . . . .
H13B H 0.819568 0.332380 0.534576 0.037 Uiso 1 1 calc R U . . .
C01V C 0.5515(6) 0.4613(6) 0.4126(5) 0.041(2) Uani 1 1 d . . . . .
H01V H 0.565678 0.483416 0.467456 0.049 Uiso 1 1 calc R U . . .
C01W C 0.8460(5) 0.7145(6) 0.1198(4) 0.035(2) Uani 1 1 d . . . . .
C01X C 0.8581(6) 0.0744(6) 0.6062(5) 0.037(2) Uani 1 1 d . . . . .
H01X H 0.823332 0.030604 0.627638 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.4202(6) 0.5015(6) 0.1816(5) 0.037(2) Uani 1 1 d . . . . .
H01Y H 0.432408 0.512434 0.235183 0.045 Uiso 1 1 calc R U . . .
C01Z C 0.8035(5) 0.7191(6) 0.6188(4) 0.0317(19) Uani 1 1 d . . . . .
C020 C 0.5135(6) 0.3913(5) 0.2514(4) 0.0319(19) Uani 1 1 d . . . . .
C021 C 0.4626(5) 0.2799(6) 0.5781(5) 0.0333(19) Uani 1 1 d . . . . .
C022 C 0.8807(6) 0.4925(6) 0.8646(5) 0.037(2) Uani 1 1 d . . . . .
H022 H 0.855277 0.540404 0.889743 0.045 Uiso 1 1 calc R U . . .
C023 C 0.9594(6) 0.2008(6) 0.5425(5) 0.035(2) Uani 1 1 d . . . . .
H023 H 0.994673 0.244081 0.520819 0.042 Uiso 1 1 calc R U . . .
C024 C 0.4409(5) 0.4317(6) 0.1250(5) 0.0342(19) Uani 1 1 d . . . . .
C025 C 0.8573(6) 0.7960(5) 0.2572(5) 0.037(2) Uani 1 1 d . . . . .
C026 C 0.3798(6) 0.5563(6) 0.1564(5) 0.046(2) Uani 1 1 d . . . . .
H026 H 0.361838 0.603839 0.193426 0.055 Uiso 1 1 calc R U . . .
C027 C 0.6134(5) 0.2613(6) 0.0966(5) 0.039(2) Uani 1 1 d . . . . .
C028 C 1.1533(6) 0.5363(6) 0.5782(5) 0.037(2) Uani 1 1 d . . . . .
H028 H 1.203279 0.574152 0.561009 0.044 Uiso 1 1 calc R U . . .
C13A C 0.5856(5) 0.3420(5) 0.0937(5) 0.0314(19) Uani 1 1 d . . . . .
H13A H 0.567263 0.331318 0.038329 0.038 Uiso 1 1 calc R U . . .
C02A C 0.6165(6) 0.4951(6) 0.3666(5) 0.036(2) Uani 1 1 d . . . . .
H02A H 0.673983 0.542348 0.390918 0.043 Uiso 1 1 calc R U . . .
C02B C 0.9607(5) 0.3892(6) 0.8728(5) 0.035(2) Uani 1 1 d . . . . .
H02B H 0.991137 0.366409 0.903016 0.042 Uiso 1 1 calc R U . . .
C02C C 0.8437(5) 0.8005(6) 0.6868(5) 0.037(2) Uani 1 1 d . . . . .
C02D C 0.8756(5) 0.4586(5) 0.7840(5) 0.035(2) Uani 1 1 d . . . . .
H02D H 0.847254 0.483405 0.754259 0.042 Uiso 1 1 calc R U . . .
C02E C 1.1492(6) 0.5552(6) 0.6565(5) 0.040(2) Uani 1 1 d . . . . .
H02E H 1.195603 0.605895 0.693917 0.049 Uiso 1 1 calc R U . . .
C02F C 0.7964(5) 0.2489(5) -0.0620(4) 0.0314(19) Uani 1 1 d . . . . .
C02G C 0.3663(6) 0.5415(6) 0.0796(5) 0.045(2) Uani 1 1 d . . . . .
H02G H 0.339221 0.578056 0.061950 0.054 Uiso 1 1 calc R U . . .
C02H C 0.5980(6) 0.4607(6) 0.2869(5) 0.037(2) Uani 1 1 d . . . . .
H02H H 0.642316 0.483938 0.256407 0.044 Uiso 1 1 calc R U . . .
C02I C 0.4021(6) 0.1738(6) 0.1491(5) 0.042(2) Uani 1 1 d . . . . .
H02I H 0.445565 0.191213 0.193157 0.050 Uiso 1 1 calc R U . . .
C02J C 0.5901(6) 0.1778(6) 0.0336(5) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.558634 0.172207 -0.013324 0.051 Uiso 1 1 calc R U . . .
C02K C 1.0859(6) 0.4633(6) 0.5253(5) 0.041(2) Uani 1 1 d . . . . .
H02K H 1.090924 0.451017 0.471608 0.050 Uiso 1 1 calc R U . . .
C02L C 0.6822(6) 0.1922(6) 0.1702(6) 0.044(2) Uani 1 1 d . . . . .
H02L H 0.712985 0.196236 0.216778 0.053 Uiso 1 1 calc R U . . .
C02M C 0.8993(5) 0.0447(6) 0.5392(5) 0.038(2) Uani 1 1 d . . . . .
H02M H 0.892812 -0.019297 0.515079 0.045 Uiso 1 1 calc R U . . .
C02N C 0.6604(6) 0.2676(6) 0.1653(5) 0.041(2) Uani 1 1 d . . . . .
H02N H 0.677474 0.324227 0.208757 0.049 Uiso 1 1 calc R U . . .
C02O C 0.3394(6) 0.2104(6) 0.0462(5) 0.044(2) Uani 1 1 d . . . . .
H02O H 0.338231 0.252407 0.020988 0.052 Uiso 1 1 calc R U . . .
C02P C 0.4518(6) 0.1889(5) 0.4420(5) 0.040(2) Uani 1 1 d . . . . .
C02Q C 0.3936(6) 0.4707(6) 0.0277(5) 0.047(2) Uani 1 1 d . . . . .
H02Q H 0.386622 0.461372 -0.025934 0.056 Uiso 1 1 calc R U . . .
C02R C 0.6849(6) 0.2626(6) 0.6554(6) 0.047(2) Uani 1 1 d . . . . .
H02R H 0.704076 0.317964 0.700159 0.056 Uiso 1 1 calc R U . . .
C02S C 0.2797(7) 0.1192(7) 0.0182(6) 0.059(3) Uani 1 1 d . . . . .
H02S H 0.238321 0.099423 -0.027712 0.070 Uiso 1 1 calc R U . . .
C02T C 0.7010(6) 0.1788(6) 0.5247(6) 0.049(2) Uani 1 1 d . . . . .
H02T H 0.730385 0.175368 0.478865 0.059 Uiso 1 1 calc R U . . .
C02U C 0.2770(7) 0.0569(7) 0.0525(6) 0.052(3) Uani 1 1 d . . . . .
H02U H 0.234175 -0.004591 0.031812 0.063 Uiso 1 1 calc R U . . .
C02V C 0.6136(7) 0.1855(8) 0.6572(8) 0.066(3) Uani 1 1 d . . . . .
H02V H 0.583026 0.189032 0.702448 0.079 Uiso 1 1 calc R U . . .
C02W C 0.3387(7) 0.0852(6) 0.1189(6) 0.053(3) Uani 1 1 d . . . . .
H02W H 0.337026 0.042508 0.144054 0.064 Uiso 1 1 calc R U . . .
C02X C 0.6574(7) 0.1094(7) 0.1044(7) 0.061(3) Uani 1 1 d . . . . .
H02X H 0.672675 0.057328 0.106318 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.6277(8) 0.1000(7) 0.5273(8) 0.078(4) Uani 1 1 d . . . . .
H02Y H 0.606900 0.044251 0.483102 0.093 Uiso 1 1 calc R U . . .
C02Z C 0.6119(7) 0.1036(6) 0.0384(7) 0.058(3) Uani 1 1 d . . . . .
H02Z H 0.594969 0.047028 -0.005127 0.070 Uiso 1 1 calc R U . . .
C030 C 0.5877(8) 0.1062(9) 0.5952(9) 0.080(4) Uani 1 1 d . . . . .
H030 H 0.540848 0.053253 0.598012 0.096 Uiso 1 1 calc R U . . .
C031 C 0.9000(7) 0.1433(7) 0.2886(6) 0.068(3) Uani 1 1 d . . . . .
H03A H 0.936532 0.104329 0.294838 0.082 Uiso 1 1 calc R U . . .
H03B H 0.905116 0.146338 0.236061 0.082 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0360
3.00 -1.00 -1.00 0.0580
0.00 -3.00 -1.00 0.0290
-2.00 -4.00 -1.00 0.0310
0.00 4.00 1.00 0.0250
1.00 -2.00 4.00 0.0610
-1.00 -1.00 4.00 0.0510
-3.00 1.00 1.00 0.0510
-3.00 3.00 -4.00 0.0370
4.00 -3.00 3.00 0.0560
1.00 1.00 -4.00 0.0530
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
C016 P1B C13B 113.3(3) . . ?
C01B P1B C016 108.8(4) . . ?
C01B P1B C01M 111.4(4) . . ?
C01B P1B C13B 107.0(4) . . ?
C01M P1B C016 111.7(3) . . ?
C01M P1B C13B 104.7(3) . . ?
C01I P1A C020 111.2(4) . . ?
C01I P1A C024 110.1(4) . . ?
C01I P1A C13A 105.6(4) . . ?
C020 P1A C024 109.0(4) . . ?
C020 P1A C13A 113.8(4) . . ?
C024 P1A C13A 107.1(4) . . ?
O4B Si1B O2B 175.4(3) . . ?
O3B Si1B O4B 89.9(3) . . ?
O3B Si1B O1B 125.8(3) . . ?
O3B Si1B O2B 88.3(3) . . ?
O5B Si1B O4B 88.8(2) . . ?
O5B Si1B O3B 115.7(3) . . ?
O5B Si1B O1B 118.4(3) . . ?
O5B Si1B O2B 95.7(2) . . ?
O1B Si1B O4B 88.4(2) . . ?
O1B Si1B O2B 89.3(3) . . ?
O4A Si1A O1A 87.6(2) . . ?
O4A Si1A O3A 89.3(2) . . ?
O4A Si1A O2A 125.1(3) . . ?
O5A Si1A O4A 116.0(3) . . ?
O5A Si1A O1A 95.5(3) . . ?
O5A Si1A O3A 89.7(2) . . ?
O5A Si1A O2A 118.8(3) . . ?
O1A Si1A O3A 174.7(3) . . ?
O2A Si1A O1A 89.8(2) . . ?
O2A Si1A O3A 88.5(3) . . ?
C00Y O4B Si1B 111.4(5) . . ?
C018 O4A Si1A 112.7(4) . . ?
C015 O3B Si1B 112.3(4) . . ?
C13B O5B Si1B 128.0(5) . . ?
C01D O1B Si1B 113.3(4) . . ?
C13A O5A Si1A 129.0(4) . . ?
C014 O1A Si1A 112.5(4) . . ?
C010 O3A Si1A 111.7(5) . . ?
C01J O2A Si1A 113.2(5) . . ?
C01C O2B Si1B 111.4(5) . . ?
C02K N1B C01B 117.5(7) . . ?
O4B C00Y C012 126.7(7) . . ?
O4B C00Y C015 111.4(7) . . ?
C012 C00Y C015 121.9(7) . . ?
O3A C010 C018 113.1(7) . . ?
O3A C010 C01E 127.3(7) . . ?
C01E C010 C018 119.6(7) . . ?
C012 C011 Cl03 120.5(6) . . ?
C02C C011 Cl03 119.5(6) . . ?
C02C C011 C012 120.0(7) . . ?
C00Y C012 Cl01 118.1(6) . . ?
C00Y C012 C011 119.6(6) . . ?
C011 C012 Cl01 122.3(6) . . ?
C024 N1A C02Q 116.1(7) . . ?
O1A C014 C01J 110.7(6) . . ?
O1A C014 C02F 127.0(6) . . ?
C02F C014 C01J 122.3(6) . . ?
O3B C015 C00Y 114.0(6) . . ?
O3B C015 C01Z 126.5(7) . . ?
C00Y C015 C01Z 119.5(7) . . ?
C01H C016 P1B 118.6(6) . . ?
C02D C016 P1B 121.3(6) . . ?
C02D C016 C01H 119.9(7) . . ?
C01C C017 Cl07 121.2(7) . . ?
C01C C017 C02P 118.3(7) . . ?
C02P C017 Cl07 120.4(6) . . ?
O4A C018 C010 112.4(6) . . ?
C01W C018 O4A 127.1(7) . . ?
C01W C018 C010 120.5(7) . . ?
C01W C019 Cl0H 121.2(6) . . ?
C025 C019 Cl0H 119.9(6) . . ?
C025 C019 C01W 119.0(7) . . ?
N1B C01B P1B 115.2(6) . . ?
N1B C01B C01R 122.5(7) . . ?
C01R C01B P1B 122.3(6) . . ?
O2B C01C C01D 112.3(7) . . ?
C017 C01C O2B 125.3(7) . . ?
C017 C01C C01D 122.3(8) . . ?
O1B C01D C01C 113.5(7) . . ?
C021 C01D O1B 125.9(7) . . ?
C021 C01D C01C 120.6(7) . . ?
C010 C01E Cl02 118.2(6) . . ?
C010 C01E C025 120.1(7) . . ?
C025 C01E Cl02 121.7(6) . . ?
C023 C01F H01F 119.7 . . ?
C02M C01F H01F 119.7 . . ?
C02M C01F C023 120.6(8) . . ?
C01Q C01G H01G 119.4 . . ?
C01Q C01G C01V 121.1(8) . . ?
C01V C01G H01G 119.4 . . ?
C016 C01H H01H 120.1 . . ?
C02B C01H C016 119.8(7) . . ?
C02B C01H H01H 120.1 . . ?
C02I C01I P1A 119.8(6) . . ?
C02O C01I P1A 120.2(6) . . ?
C02O C01I C02I 119.8(8) . . ?
O2A C01J C014 113.8(6) . . ?
O2A C01J C01L 126.8(7) . . ?
C01L C01J C014 119.3(7) . . ?
C021 C01K Cl0I 120.1(6) . . ?
C02P C01K Cl0I 120.1(6) . . ?
C02P C01K C021 119.8(7) . . ?
C01J C01L Cl05 118.4(6) . . ?
C01J C01L C01N 119.8(7) . . ?
C01N C01L Cl05 121.7(6) . . ?
C01O C01M P1B 119.4(6) . . ?
C023 C01M P1B 120.2(6) . . ?
C023 C01M C01O 119.7(7) . . ?
C01L C01N Cl0D 119.9(6) . . ?
C01L C01N C01P 118.7(7) . . ?
C01P C01N Cl0D 121.3(6) . . ?
C01M C01O H01O 120.2 . . ?
C01X C01O C01M 119.5(8) . . ?
C01X C01O H01O 120.2 . . ?
C01N C01P Cl0C 119.0(6) . . ?
C02F C01P Cl0C 119.2(6) . . ?
C02F C01P C01N 121.7(7) . . ?
C01G C01Q H01Q 119.9 . . ?
C01G C01Q C020 120.2(8) . . ?
C020 C01Q H01Q 119.9 . . ?
C01B C01R H01R 120.6 . . ?
C02E C01R C01B 118.9(7) . . ?
C02E C01R H01R 120.6 . . ?
C02R C01S C13B 119.5(8) . . ?
C02T C01S C13B 121.3(8) . . ?
C02T C01S C02R 119.1(8) . . ?
C022 C01T H01T 120.1 . . ?
C02B C01T H01T 120.1 . . ?
C02B C01T C022 119.8(8) . . ?
P1B C13B H13B 108.3 . . ?
O5B C13B P1B 105.1(5) . . ?
O5B C13B C01S 117.3(6) . . ?
O5B C13B H13B 108.3 . . ?
C01S C13B P1B 109.4(5) . . ?
C01S C13B H13B 108.3 . . ?
C01G C01V H01V 120.8 . . ?
C01G C01V C02A 118.5(8) . . ?
C02A C01V H01V 120.8 . . ?
C018 C01W Cl0A 119.4(6) . . ?
C018 C01W C019 121.0(7) . . ?
C019 C01W Cl0A 119.6(6) . . ?
C01O C01X H01X 119.9 . . ?
C01O C01X C02M 120.3(8) . . ?
C02M C01X H01X 119.9 . . ?
C024 C01Y H01Y 121.7 . . ?
C024 C01Y C026 116.6(8) . . ?
C026 C01Y H01Y 121.7 . . ?
C015 C01Z Cl0E 119.2(6) . . ?
C015 C01Z C02C 117.3(7) . . ?
C02C C01Z Cl0E 123.5(6) . . ?
C01Q C020 P1A 120.1(6) . . ?
C01Q C020 C02H 119.8(7) . . ?
C02H C020 P1A 119.8(6) . . ?
C01D C021 Cl09 119.5(6) . . ?
C01D C021 C01K 119.5(7) . . ?
C01K C021 Cl09 120.8(6) . . ?
C01T C022 H022 119.5 . . ?
C01T C022 C02D 120.9(8) . . ?
C02D C022 H022 119.5 . . ?
C01F C023 H023 120.1 . . ?
C01M C023 C01F 119.8(7) . . ?
C01M C023 H023 120.1 . . ?
N1A C024 P1A 113.4(6) . . ?
N1A C024 C01Y 125.2(8) . . ?
C01Y C024 P1A 121.4(6) . . ?
C019 C025 Cl0B 120.3(6) . . ?
C019 C025 C01E 119.9(7) . . ?
C01E C025 Cl0B 119.8(6) . . ?
C01Y C026 H026 119.7 . . ?
C02G C026 C01Y 120.5(8) . . ?
C02G C026 H026 119.7 . . ?
C02J C027 C13A 121.4(7) . . ?
C02J C027 C02N 118.3(8) . . ?
C02N C027 C13A 120.2(8) . . ?
C02E C028 H028 119.9 . . ?
C02K C028 H028 119.9 . . ?
C02K C028 C02E 120.2(8) . . ?
P1A C13A H13A 108.8 . . ?
O5A C13A P1A 105.7(5) . . ?
O5A C13A C027 114.4(6) . . ?
O5A C13A H13A 108.8 . . ?
C027 C13A P1A 110.1(5) . . ?
C027 C13A H13A 108.8 . . ?
C01V C02A H02A 119.5 . . ?
C02H C02A C01V 121.1(8) . . ?
C02H C02A H02A 119.5 . . ?
C01H C02B H02B 119.9 . . ?
C01T C02B C01H 120.2(7) . . ?
C01T C02B H02B 119.9 . . ?
C011 C02C Cl0F 121.8(6) . . ?
C011 C02C C01Z 121.7(7) . . ?
C01Z C02C Cl0F 116.5(6) . . ?
C016 C02D C022 119.4(8) . . ?
C016 C02D H02D 120.3 . . ?
C022 C02D H02D 120.3 . . ?
C01R C02E C028 118.0(8) . . ?
C01R C02E H02E 121.0 . . ?
C028 C02E H02E 121.0 . . ?
C014 C02F Cl08 118.8(6) . . ?
C014 C02F C01P 118.0(7) . . ?
C01P C02F Cl08 123.2(6) . . ?
C026 C02G H02G 121.3 . . ?
C026 C02G C02Q 117.4(8) . . ?
C02Q C02G H02G 121.3 . . ?
C020 C02H H02H 120.4 . . ?
C02A C02H C020 119.2(8) . . ?
C02A C02H H02H 120.4 . . ?
C01I C02I H02I 120.5 . . ?
C02W C02I C01I 118.9(9) . . ?
C02W C02I H02I 120.5 . . ?
C027 C02J H02J 119.6 . . ?
C02Z C02J C027 120.7(9) . . ?
C02Z C02J H02J 119.6 . . ?
N1B C02K C028 122.8(8) . . ?
N1B C02K H02K 118.6 . . ?
C028 C02K H02K 118.6 . . ?
C02N C02L H02L 120.8 . . ?
C02N C02L C02X 118.5(9) . . ?
C02X C02L H02L 120.8 . . ?
C01F C02M C01X 120.0(8) . . ?
C01F C02M H02M 120.0 . . ?
C01X C02M H02M 120.0 . . ?
C027 C02N H02N 119.6 . . ?
C02L C02N C027 120.9(8) . . ?
C02L C02N H02N 119.6 . . ?
C01I C02O H02O 121.2 . . ?
C02S C02O C01I 117.6(8) . . ?
C02S C02O H02O 121.2 . . ?
C017 C02P Cl0K 120.1(7) . . ?
C01K C02P Cl0K 120.6(7) . . ?
C01K C02P C017 119.3(7) . . ?
N1A C02Q C02G 124.0(8) . . ?
N1A C02Q H02Q 118.0 . . ?
C02G C02Q H02Q 118.0 . . ?
C01S C02R H02R 119.7 . . ?
C02V C02R C01S 120.6(10) . . ?
C02V C02R H02R 119.7 . . ?
C02O C02S H02S 118.1 . . ?
C02U C02S C02O 123.8(10) . . ?
C02U C02S H02S 118.1 . . ?
C01S C02T H02T 120.2 . . ?
C01S C02T C02Y 119.7(10) . . ?
C02Y C02T H02T 120.2 . . ?
C02S C02U H02U 120.9 . . ?
C02S C02U C02W 118.2(10) . . ?
C02W C02U H02U 120.9 . . ?
C02R C02V H02V 119.9 . . ?
C030 C02V C02R 120.2(12) . . ?
C030 C02V H02V 119.9 . . ?
C02I C02W C02U 121.6(9) . . ?
C02I C02W H02W 119.2 . . ?
C02U C02W H02W 119.2 . . ?
C02L C02X H02X 119.8 . . ?
C02Z C02X C02L 120.4(9) . . ?
C02Z C02X H02X 119.8 . . ?
C02T C02Y H02Y 120.5 . . ?
C030 C02Y C02T 119.0(11) . . ?
C030 C02Y H02Y 120.5 . . ?
C02J C02Z H02Z 119.4 . . ?
C02X C02Z C02J 121.2(10) . . ?
C02X C02Z H02Z 119.4 . . ?
C02V C030 C02Y 121.3(11) . . ?
C02V C030 H030 119.3 . . ?
C02Y C030 H030 119.3 . . ?
Cl0L C031 Cl0M 111.5(6) . . ?
Cl0L C031 H03A 109.3 . . ?
Cl0L C031 H03B 109.3 . . ?
Cl0M C031 H03A 109.3 . . ?
Cl0M C031 H03B 109.3 . . ?
H03A C031 H03B 108.0 . . ?
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
Cl01 C012 1.718(7) . ?
Cl02 C01E 1.732(8) . ?
Cl03 C011 1.713(7) . ?
P1B C016 1.792(8) . ?
P1B C01B 1.770(8) . ?
P1B C01M 1.789(8) . ?
P1B C13B 1.871(8) . ?
Cl05 C01L 1.715(8) . ?
P1A C01I 1.770(8) . ?
P1A C020 1.787(8) . ?
P1A C024 1.806(8) . ?
P1A C13A 1.849(8) . ?
Cl07 C017 1.728(8) . ?
Cl08 C02F 1.715(8) . ?
Cl09 C021 1.737(8) . ?
Cl0A C01W 1.727(8) . ?
Cl0B C025 1.734(8) . ?
Cl0C C01P 1.725(8) . ?
Cl0D C01N 1.705(8) . ?
Cl0E C01Z 1.701(7) . ?
Cl0F C02C 1.732(8) . ?
Si1B O4B 1.754(5) . ?
Si1B O3B 1.697(5) . ?
Si1B O5B 1.659(5) . ?
Si1B O1B 1.698(5) . ?
Si1B O2B 1.766(5) . ?
Cl0H C019 1.724(7) . ?
Cl0I C01K 1.727(8) . ?
Si1A O4A 1.701(5) . ?
Si1A O5A 1.655(5) . ?
Si1A O1A 1.756(5) . ?
Si1A O3A 1.756(5) . ?
Si1A O2A 1.705(5) . ?
Cl0K C02P 1.723(8) . ?
Cl0L C031 1.742(10) . ?
Cl0M C031 1.749(11) . ?
O4B C00Y 1.356(8) . ?
O4A C018 1.351(8) . ?
O3B C015 1.348(9) . ?
O5B C13B 1.404(8) . ?
O1B C01D 1.358(9) . ?
O5A C13A 1.405(9) . ?
O1A C014 1.370(8) . ?
O3A C010 1.322(8) . ?
O2A C01J 1.351(9) . ?
O2B C01C 1.365(9) . ?
N1B C01B 1.342(9) . ?
N1B C02K 1.331(10) . ?
C00Y C012 1.372(10) . ?
C00Y C015 1.393(10) . ?
C010 C018 1.395(10) . ?
C010 C01E 1.383(10) . ?
C011 C012 1.386(10) . ?
C011 C02C 1.360(10) . ?
N1A C024 1.333(10) . ?
N1A C02Q 1.349(11) . ?
C014 C01J 1.411(10) . ?
C014 C02F 1.374(10) . ?
C015 C01Z 1.399(10) . ?
C016 C01H 1.403(10) . ?
C016 C02D 1.381(10) . ?
C017 C01C 1.349(10) . ?
C017 C02P 1.414(11) . ?
C018 C01W 1.347(10) . ?
C019 C01W 1.402(10) . ?
C019 C025 1.388(10) . ?
C01B C01R 1.398(11) . ?
C01C C01D 1.375(10) . ?
C01D C021 1.346(10) . ?
C01E C025 1.394(11) . ?
C01F H01F 0.9500 . ?
C01F C023 1.380(10) . ?
C01F C02M 1.371(11) . ?
C01G H01G 0.9500 . ?
C01G C01Q 1.373(10) . ?
C01G C01V 1.378(11) . ?
C01H H01H 0.9500 . ?
C01H C02B 1.391(10) . ?
C01I C02I 1.419(11) . ?
C01I C02O 1.404(11) . ?
C01J C01L 1.376(10) . ?
C01K C021 1.400(11) . ?
C01K C02P 1.390(11) . ?
C01L C01N 1.411(11) . ?
C01M C01O 1.412(11) . ?
C01M C023 1.379(10) . ?
C01N C01P 1.415(11) . ?
C01O H01O 0.9500 . ?
C01O C01X 1.366(11) . ?
C01P C02F 1.382(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C020 1.393(11) . ?
C01R H01R 0.9500 . ?
C01R C02E 1.369(11) . ?
C01S C13B 1.478(11) . ?
C01S C02R 1.396(12) . ?
C01S C02T 1.372(11) . ?
C01T H01T 0.9500 . ?
C01T C022 1.384(11) . ?
C01T C02B 1.375(11) . ?
C13B H13B 1.0000 . ?
C01V H01V 0.9500 . ?
C01V C02A 1.410(12) . ?
C01X H01X 0.9500 . ?
C01X C02M 1.390(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.370(11) . ?
C01Y C026 1.410(11) . ?
C01Z C02C 1.434(11) . ?
C020 C02H 1.396(11) . ?
C022 H022 0.9500 . ?
C022 C02D 1.392(11) . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02G 1.359(12) . ?
C027 C13A 1.506(11) . ?
C027 C02J 1.392(11) . ?
C027 C02N 1.410(11) . ?
C028 H028 0.9500 . ?
C028 C02E 1.377(11) . ?
C028 C02K 1.366(11) . ?
C13A H13A 1.0000 . ?
C02A H02A 0.9500 . ?
C02A C02H 1.377(11) . ?
C02B H02B 0.9500 . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.396(12) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02W 1.379(12) . ?
C02J H02J 0.9500 . ?
C02J C02Z 1.370(12) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02N 1.389(11) . ?
C02L C02X 1.410(13) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02S 1.388(12) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02V 1.391(12) . ?
C02S H02S 0.9500 . ?
C02S C02U 1.355(13) . ?
C02T H02T 0.9500 . ?
C02T C02Y 1.429(15) . ?
C02U H02U 0.9500 . ?
C02U C02W 1.390(13) . ?
C02V H02V 0.9500 . ?
C02V C030 1.341(16) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C02Z 1.359(14) . ?
C02Y H02Y 0.9500 . ?
C02Y C030 1.379(17) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl02 C01E C025 Cl0B -1.9(10) . . . . ?
Cl02 C01E C025 C019 178.3(6) . . . . ?
Cl03 C011 C012 Cl01 2.0(9) . . . . ?
Cl03 C011 C012 C00Y -177.6(5) . . . . ?
Cl03 C011 C02C Cl0F -0.9(10) . . . . ?
Cl03 C011 C02C C01Z 177.5(6) . . . . ?
P1B C016 C01H C02B 175.5(6) . . . . ?
P1B C016 C02D C022 -176.1(6) . . . . ?
P1B C01B C01R C02E 179.5(6) . . . . ?
P1B C01M C01O C01X 169.6(6) . . . . ?
P1B C01M C023 C01F -169.6(6) . . . . ?
Cl05 C01L C01N Cl0D 1.1(10) . . . . ?
Cl05 C01L C01N C01P 177.9(6) . . . . ?
P1A C01I C02I C02W -177.6(6) . . . . ?
P1A C01I C02O C02S 175.6(7) . . . . ?
P1A C020 C02H C02A 176.0(6) . . . . ?
Cl07 C017 C01C O2B -3.1(11) . . . . ?
Cl07 C017 C01C C01D -179.6(6) . . . . ?
Cl07 C017 C02P Cl0K -1.5(10) . . . . ?
Cl07 C017 C02P C01K 177.3(6) . . . . ?
Cl0C C01P C02F Cl08 5.8(10) . . . . ?
Cl0C C01P C02F C014 -177.3(6) . . . . ?
Cl0D C01N C01P Cl0C -6.4(10) . . . . ?
Cl0D C01N C01P C02F 176.7(6) . . . . ?
Cl0E C01Z C02C Cl0F -2.9(9) . . . . ?
Cl0E C01Z C02C C011 178.7(6) . . . . ?
Si1B O4B C00Y C012 -172.5(6) . . . . ?
Si1B O4B C00Y C015 8.6(7) . . . . ?
Si1B O3B C015 C00Y -4.2(8) . . . . ?
Si1B O3B C015 C01Z 175.3(7) . . . . ?
Si1B O5B C13B P1B -171.0(3) . . . . ?
Si1B O5B C13B C01S -49.3(9) . . . . ?
Si1B O1B C01D C01C -3.8(8) . . . . ?
Si1B O1B C01D C021 175.9(6) . . . . ?
Si1B O2B C01C C017 -176.2(6) . . . . ?
Si1B O2B C01C C01D 0.6(7) . . . . ?
Cl0H C019 C01W Cl0A 1.0(10) . . . . ?
Cl0H C019 C01W C018 -179.6(6) . . . . ?
Cl0H C019 C025 Cl0B 0.9(10) . . . . ?
Cl0H C019 C025 C01E -179.4(6) . . . . ?
Cl0I C01K C021 Cl09 2.1(10) . . . . ?
Cl0I C01K C021 C01D 176.0(6) . . . . ?
Cl0I C01K C02P Cl0K 3.7(10) . . . . ?
Cl0I C01K C02P C017 -175.1(6) . . . . ?
Si1A O4A C018 C010 4.0(7) . . . . ?
Si1A O4A C018 C01W -176.7(7) . . . . ?
Si1A O5A C13A P1A 170.9(3) . . . . ?
Si1A O5A C13A C027 49.7(9) . . . . ?
Si1A O1A C014 C01J 0.2(7) . . . . ?
Si1A O1A C014 C02F -178.0(6) . . . . ?
Si1A O3A C010 C018 -7.9(7) . . . . ?
Si1A O3A C010 C01E 173.7(6) . . . . ?
Si1A O2A C01J C014 2.7(8) . . . . ?
Si1A O2A C01J C01L -176.1(6) . . . . ?
O4B Si1B O3B C015 7.6(5) . . . . ?
O4B Si1B O5B C13B 151.7(6) . . . . ?
O4B Si1B O1B C01D 179.4(5) . . . . ?
O4B C00Y C012 Cl01 1.0(10) . . . . ?
O4B C00Y C012 C011 -179.4(7) . . . . ?
O4B C00Y C015 O3B -3.0(9) . . . . ?
O4B C00Y C015 C01Z 177.4(7) . . . . ?
O4A Si1A O5A C13A 119.2(6) . . . . ?
O4A Si1A O1A C014 126.3(5) . . . . ?
O4A Si1A O3A C010 8.5(5) . . . . ?
O4A Si1A O2A C01J -89.1(5) . . . . ?
O4A C018 C01W Cl0A -1.0(11) . . . . ?
O4A C018 C01W C019 179.6(7) . . . . ?
O3B Si1B O4B C00Y -9.3(5) . . . . ?
O3B Si1B O5B C13B -119.0(6) . . . . ?
O3B Si1B O1B C01D 90.7(5) . . . . ?
O3B Si1B O2B C01C -128.1(5) . . . . ?
O3B C015 C01Z Cl0E 3.9(11) . . . . ?
O3B C015 C01Z C02C -178.1(7) . . . . ?
O5B Si1B O4B C00Y 106.3(5) . . . . ?
O5B Si1B O3B C015 -81.1(5) . . . . ?
O5B Si1B O1B C01D -92.8(5) . . . . ?
O5B Si1B O2B C01C 116.3(5) . . . . ?
O1B Si1B O4B C00Y -135.2(5) . . . . ?
O1B Si1B O3B C015 95.5(5) . . . . ?
O1B Si1B O5B C13B 64.2(6) . . . . ?
O1B Si1B O2B C01C -2.2(5) . . . . ?
O1B C01D C021 Cl09 -3.4(11) . . . . ?
O1B C01D C021 C01K -177.4(7) . . . . ?
O5A Si1A O4A C018 82.4(5) . . . . ?
O5A Si1A O1A C014 -117.8(5) . . . . ?
O5A Si1A O3A C010 -107.5(5) . . . . ?
O5A Si1A O2A C01J 94.0(5) . . . . ?
O1A Si1A O4A C018 177.4(5) . . . . ?
O1A Si1A O5A C13A 29.1(6) . . . . ?
O1A Si1A O2A C01J -2.2(5) . . . . ?
O1A C014 C01J O2A -1.8(9) . . . . ?
O1A C014 C01J C01L 177.1(6) . . . . ?
O1A C014 C02F Cl08 -2.1(11) . . . . ?
O1A C014 C02F C01P -179.2(7) . . . . ?
O3A Si1A O4A C018 -6.9(5) . . . . ?
O3A Si1A O5A C13A -151.8(6) . . . . ?
O3A Si1A O2A C01J -177.1(5) . . . . ?
O3A C010 C018 O4A 2.7(9) . . . . ?
O3A C010 C018 C01W -176.7(7) . . . . ?
O3A C010 C01E Cl02 -1.7(10) . . . . ?
O3A C010 C01E C025 177.4(7) . . . . ?
O2A Si1A O4A C018 -94.6(5) . . . . ?
O2A Si1A O5A C13A -63.7(7) . . . . ?
O2A Si1A O1A C014 1.1(5) . . . . ?
O2A Si1A O3A C010 133.6(5) . . . . ?
O2A C01J C01L Cl05 3.1(11) . . . . ?
O2A C01J C01L C01N -177.3(7) . . . . ?
O2B Si1B O3B C015 -176.6(5) . . . . ?
O2B Si1B O5B C13B -28.2(6) . . . . ?
O2B Si1B O1B C01D 3.3(5) . . . . ?
O2B C01C C01D O1B 2.0(9) . . . . ?
O2B C01C C01D C021 -177.7(7) . . . . ?
N1B C01B C01R C02E -2.4(12) . . . . ?
C00Y C015 C01Z Cl0E -176.6(6) . . . . ?
C00Y C015 C01Z C02C 1.4(11) . . . . ?
C010 C018 C01W Cl0A 178.2(6) . . . . ?
C010 C018 C01W C019 -1.2(12) . . . . ?
C010 C01E C025 Cl0B 178.9(6) . . . . ?
C010 C01E C025 C019 -0.8(12) . . . . ?
C012 C00Y C015 O3B 178.0(6) . . . . ?
C012 C00Y C015 C01Z -1.5(11) . . . . ?
C012 C011 C02C Cl0F 178.7(6) . . . . ?
C012 C011 C02C C01Z -2.9(12) . . . . ?
C014 C01J C01L Cl05 -175.7(5) . . . . ?
C014 C01J C01L C01N 4.0(11) . . . . ?
C015 C00Y C012 Cl01 179.8(6) . . . . ?
C015 C00Y C012 C011 -0.6(11) . . . . ?
C015 C01Z C02C Cl0F 179.2(6) . . . . ?
C015 C01Z C02C C011 0.8(11) . . . . ?
C016 P1B C01B N1B -171.9(5) . . . . ?
C016 P1B C01B C01R 6.2(8) . . . . ?
C016 P1B C01M C01O 37.5(7) . . . . ?
C016 P1B C01M C023 -151.6(6) . . . . ?
C016 P1B C13B O5B 51.1(6) . . . . ?
C016 P1B C13B C01S -75.7(6) . . . . ?
C016 C01H C02B C01T 1.3(12) . . . . ?
C017 C01C C01D O1B 178.9(7) . . . . ?
C017 C01C C01D C021 -0.9(12) . . . . ?
C018 C010 C01E Cl02 179.9(6) . . . . ?
C018 C010 C01E C025 -0.9(11) . . . . ?
C01B P1B C016 C01H -94.3(7) . . . . ?
C01B P1B C016 C02D 80.7(7) . . . . ?
C01B P1B C01M C01O 159.4(6) . . . . ?
C01B P1B C01M C023 -29.7(8) . . . . ?
C01B P1B C13B O5B -68.8(5) . . . . ?
C01B P1B C13B C01S 164.5(5) . . . . ?
C01B N1B C02K C028 -3.1(12) . . . . ?
C01B C01R C02E C028 0.3(12) . . . . ?
C01C C017 C02P Cl0K 177.2(6) . . . . ?
C01C C017 C02P C01K -4.0(12) . . . . ?
C01C C01D C021 Cl09 176.2(6) . . . . ?
C01C C01D C021 C01K 2.2(12) . . . . ?
C01E C010 C018 O4A -178.7(6) . . . . ?
C01E C010 C018 C01W 1.9(11) . . . . ?
C01G C01Q C020 P1A -175.8(6) . . . . ?
C01G C01Q C020 C02H -2.4(12) . . . . ?
C01G C01V C02A C02H -2.7(12) . . . . ?
C01H C016 C02D C022 -1.2(12) . . . . ?
C01I P1A C020 C01Q -29.0(7) . . . . ?
C01I P1A C020 C02H 157.6(6) . . . . ?
C01I P1A C024 N1A -66.3(7) . . . . ?
C01I P1A C024 C01Y 112.4(7) . . . . ?
C01I P1A C13A O5A -174.6(5) . . . . ?
C01I P1A C13A C027 -50.6(6) . . . . ?
C01I C02I C02W C02U 2.7(13) . . . . ?
C01I C02O C02S C02U 1.2(14) . . . . ?
C01J C014 C02F Cl08 179.9(6) . . . . ?
C01J C014 C02F C01P 2.8(11) . . . . ?
C01J C01L C01N Cl0D -178.6(6) . . . . ?
C01J C01L C01N C01P -1.8(12) . . . . ?
C01L C01N C01P Cl0C 176.8(6) . . . . ?
C01L C01N C01P C02F 0.0(12) . . . . ?
C01M P1B C016 C01H 29.0(7) . . . . ?
C01M P1B C016 C02D -156.0(6) . . . . ?
C01M P1B C01B N1B 64.6(6) . . . . ?
C01M P1B C01B C01R -117.3(7) . . . . ?
C01M P1B C13B O5B 173.0(5) . . . . ?
C01M P1B C13B C01S 46.2(6) . . . . ?
C01M C01O C01X C02M 0.8(12) . . . . ?
C01N C01P C02F Cl08 -177.4(6) . . . . ?
C01N C01P C02F C014 -0.5(12) . . . . ?
C01O C01M C023 C01F 1.3(12) . . . . ?
C01O C01X C02M C01F -0.1(12) . . . . ?
C01Q C01G C01V C02A 2.9(12) . . . . ?
C01Q C020 C02H C02A 2.5(12) . . . . ?
C01S C02R C02V C030 1.9(13) . . . . ?
C01S C02T C02Y C030 -1.5(14) . . . . ?
C01T C022 C02D C016 0.4(12) . . . . ?
C13B P1B C016 C01H 146.9(6) . . . . ?
C13B P1B C016 C02D -38.1(8) . . . . ?
C13B P1B C01B N1B -49.2(6) . . . . ?
C13B P1B C01B C01R 128.9(6) . . . . ?
C13B P1B C01M C01O -85.4(7) . . . . ?
C13B P1B C01M C023 85.5(7) . . . . ?
C13B C01S C02R C02V -177.4(8) . . . . ?
C13B C01S C02T C02Y 177.1(8) . . . . ?
C01V C01G C01Q C020 -0.4(12) . . . . ?
C01V C02A C02H C020 0.0(12) . . . . ?
C01W C019 C025 Cl0B -178.2(6) . . . . ?
C01W C019 C025 C01E 1.5(12) . . . . ?
C01Y C026 C02G C02Q 0.1(13) . . . . ?
C020 P1A C01I C02I -34.0(7) . . . . ?
C020 P1A C01I C02O 151.1(6) . . . . ?
C020 P1A C024 N1A 171.5(6) . . . . ?
C020 P1A C024 C01Y -9.8(8) . . . . ?
C020 P1A C13A O5A -52.4(6) . . . . ?
C020 P1A C13A C027 71.6(6) . . . . ?
C021 C01K C02P Cl0K -175.7(6) . . . . ?
C021 C01K C02P C017 5.4(12) . . . . ?
C022 C01T C02B C01H -2.1(12) . . . . ?
C023 C01F C02M C01X 0.0(11) . . . . ?
C023 C01M C01O C01X -1.3(12) . . . . ?
C024 P1A C01I C02I -154.8(6) . . . . ?
C024 P1A C01I C02O 30.2(8) . . . . ?
C024 P1A C020 C01Q 92.6(7) . . . . ?
C024 P1A C020 C02H -80.9(7) . . . . ?
C024 P1A C13A O5A 68.1(6) . . . . ?
C024 P1A C13A C027 -167.9(5) . . . . ?
C024 N1A C02Q C02G -2.0(13) . . . . ?
C024 C01Y C026 C02G -2.6(13) . . . . ?
C025 C019 C01W Cl0A -180.0(6) . . . . ?
C025 C019 C01W C018 -0.6(12) . . . . ?
C026 C01Y C024 P1A -175.6(6) . . . . ?
C026 C01Y C024 N1A 3.0(13) . . . . ?
C026 C02G C02Q N1A 2.3(14) . . . . ?
C027 C02J C02Z C02X -0.5(13) . . . . ?
C13A P1A C01I C02I 89.9(7) . . . . ?
C13A P1A C01I C02O -85.0(7) . . . . ?
C13A P1A C020 C01Q -148.0(6) . . . . ?
C13A P1A C020 C02H 38.6(8) . . . . ?
C13A P1A C024 N1A 48.0(7) . . . . ?
C13A P1A C024 C01Y -133.3(7) . . . . ?
C13A C027 C02J C02Z -176.8(8) . . . . ?
C13A C027 C02N C02L 176.6(7) . . . . ?
C02B C01T C022 C02D 1.3(12) . . . . ?
C02C C011 C012 Cl01 -177.6(6) . . . . ?
C02C C011 C012 C00Y 2.8(11) . . . . ?
C02D C016 C01H C02B 0.4(12) . . . . ?
C02E C028 C02K N1B 1.1(13) . . . . ?
C02F C014 C01J O2A 176.4(7) . . . . ?
C02F C014 C01J C01L -4.7(11) . . . . ?
C02I C01I C02O C02S 0.7(12) . . . . ?
C02J C027 C13A P1A 103.1(8) . . . . ?
C02J C027 C13A O5A -138.1(7) . . . . ?
C02J C027 C02N C02L -0.6(12) . . . . ?
C02K N1B C01B P1B -178.1(6) . . . . ?
C02K N1B C01B C01R 3.7(11) . . . . ?
C02K C028 C02E C01R 0.3(12) . . . . ?
C02L C02X C02Z C02J 0.9(15) . . . . ?
C02M C01F C023 C01M -0.6(12) . . . . ?
C02N C027 C13A P1A -74.0(8) . . . . ?
C02N C027 C13A O5A 44.8(10) . . . . ?
C02N C027 C02J C02Z 0.3(12) . . . . ?
C02N C02L C02X C02Z -1.1(14) . . . . ?
C02O C01I C02I C02W -2.6(11) . . . . ?
C02O C02S C02U C02W -1.2(15) . . . . ?
C02P C017 C01C O2B 178.2(7) . . . . ?
C02P C017 C01C C01D 1.7(12) . . . . ?
C02P C01K C021 Cl09 -178.5(6) . . . . ?
C02P C01K C021 C01D -4.6(12) . . . . ?
C02Q N1A C024 P1A 177.9(6) . . . . ?
C02Q N1A C024 C01Y -0.8(12) . . . . ?
C02R C01S C13B P1B 75.2(8) . . . . ?
C02R C01S C13B O5B -44.3(10) . . . . ?
C02R C01S C02T C02Y 0.5(12) . . . . ?
C02R C02V C030 C02Y -2.9(15) . . . . ?
C02S C02U C02W C02I -0.9(14) . . . . ?
C02T C01S C13B P1B -101.4(8) . . . . ?
C02T C01S C13B O5B 139.1(7) . . . . ?
C02T C01S C02R C02V -0.7(12) . . . . ?
C02T C02Y C030 C02V 2.7(15) . . . . ?
C02X C02L C02N C027 1.0(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.430 0.135 0.803 181.2 44.2 '1 DCM'
2 0.570 0.865 0.197 181.2 44.6 '1 DCM'
