data_7_sq_sq
_audit_creation_date               2021-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.01(C2 H4 Cl2), 0.01(C104 H78)'
_chemical_formula_sum              'C H0 Cl0'
_chemical_formula_weight           12.01
_chemical_melting_point            ?
_chemical_oxdiff_formula           C
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.6457(2)
_cell_length_b                     16.7294(4)
_cell_length_c                     22.7944(5)
_cell_angle_alpha                  88.152(2)
_cell_angle_beta                   76.205(2)
_cell_angle_gamma                  67.284(2)
_cell_volume                       4991.95(19)
_cell_formula_units_Z              278
_cell_measurement_reflns_used      24953
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        67.2240
_cell_measurement_theta_min        2.8660
_shelx_estimated_absorpt_T_max     0.985
_shelx_estimated_absorpt_T_min     0.952
_exptl_absorpt_coefficient_mu      0.501
_exptl_absorpt_correction_T_max    0.985
_exptl_absorpt_correction_T_min    0.965
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.111
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1669
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0421
_diffrn_reflns_av_unetI/netI       0.0414
_diffrn_reflns_Laue_measured_fraction_full  0.963
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              57520
_diffrn_reflns_point_group_measured_fraction_full  0.963
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          67.584
_diffrn_reflns_theta_max           67.584
_diffrn_reflns_theta_min           2.000
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.963
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     67.00  92.00   0.50    1.00    --   82.87 -77.00 150.00   50
  2  ω     24.00  54.00   0.50    1.00    --   82.87 -77.00 150.00   60
  3  ω     11.00  46.00   0.50    1.00    --   82.87 -57.00  90.00   70
  4  ω     11.00  56.00   0.50    1.00    --   82.87 -77.00  90.00   90
  5  ω     13.00  45.00   0.50    1.00    --   82.87 -38.00  30.00   64
  6  ω     19.00  68.00   0.50    1.00    --   82.87 -57.00  30.00   98
  7  ω     40.00  66.00   0.50    1.00    --   82.87 -57.00 -90.00   52
  8  ω     12.00  38.00   0.50    1.00    --   82.87 -38.00 -90.00   52
  9  ω     12.00  45.00   0.50    1.00    --   82.87 -38.00-120.00   66
 10  ω     11.00  45.00   0.50    1.00    --   82.87 -57.00-150.00   68
 11  ω     12.00  41.00   0.50    1.00    --   82.87 -38.00-150.00   58
 12  ω     12.00  37.00   0.50    1.00    --   82.87 -34.00-134.00   50
 13  ω     59.00  89.00   0.50    1.00    --   82.87   0.00  30.00   60
 14  ω     79.00 153.00   0.50    1.00    --   82.87  34.00  22.00  148
 15  ω     -6.00  66.00   0.50    0.50    --   -1.25  34.00  22.00  144
 16  ω    -95.00 -44.00   0.50    1.00    --  -85.37  77.00  90.00  102
 17  ω    -56.00 -14.00   0.50    1.00    --  -85.37  57.00  30.00   84
 18  ω    -66.00 -41.00   0.50    1.00    --  -85.37  77.00 -60.00   50
 19  ω   -102.00 -76.00   0.50    1.00    --  -85.37  77.00 -60.00   52
 20  ω   -107.00 -57.00   0.50    1.00    --  -85.37 125.00-120.00  100
 21  ω    -53.00 -14.00   0.50    1.00    --  -85.37 125.00-120.00   78
 22  ω   -149.00 -81.00   0.50    1.00    --  -85.37 -34.00-134.00  136
 23  ω   -151.00-102.00   0.50    1.00    --  -85.37 -19.00-180.00   98
 24  ω   -109.00 -18.00   0.50    1.00    --  -85.37 125.00  90.00  182
 25  ω   -106.00 -81.00   0.50    1.00    --  -85.37 -19.00 150.00   50
 26  ω   -148.00-116.00   0.50    1.00    --  -85.37 -19.00 150.00   64
 27  ω    -71.00   1.00   0.50    0.50    --   -1.25 -34.00-134.00  144
 28  ω    -18.00   7.00   0.50    0.50    --   -1.25 -99.00-150.00   50
 29  ω      2.00  29.00   0.50    0.50    --   -1.25 -99.00   0.00   54
 30  ω     -5.00  27.00   0.50    0.50    --   -1.25 -99.00  90.00   64
 31  ω    -10.00  20.00   0.50    0.50    --   -1.25 -99.00 -90.00   60
 32  ω    -10.00  15.00   0.50    0.50    --   -1.25 -99.00-180.00   50
 33  ω     13.00  39.00   0.50    1.00    --   82.87 -99.00   0.00   52
 34  ω     20.00 110.00   0.50    1.00    --   82.87-125.00   0.00  180
 35  ω     82.00 111.00   0.50    1.00    --   82.87-125.00  60.00   58
 36  ω     30.00  56.00   0.50    1.00    --   82.87-125.00  60.00   52
 37  ω     52.00  99.00   0.50    1.00    --   82.87 -99.00   0.00   94
 38  ω     39.00 111.00   0.50    1.00    --   82.87-125.00-150.00  144
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1156009000
_diffrn_orient_matrix_UB_12        -0.0553250000
_diffrn_orient_matrix_UB_13        -0.0171074000
_diffrn_orient_matrix_UB_21        0.0199402000
_diffrn_orient_matrix_UB_22        0.0743355000
_diffrn_orient_matrix_UB_23        0.0253609000
_diffrn_orient_matrix_UB_31        -0.0086005000
_diffrn_orient_matrix_UB_32        -0.0377394000
_diffrn_orient_matrix_UB_33        0.0626816000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  14829
_reflns_number_total               17355
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       61.08
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_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      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.520
_refine_diff_density_min           -0.600
_refine_diff_density_rms           0.132
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1021
_refine_ls_number_reflns           17355
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1601
_refine_ls_R_factor_gt             0.1500
_refine_ls_restrained_S_all        1.039
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0629P)²+66.3439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3343
_refine_ls_wR_factor_ref           0.3395
_refine_special_details            ?
_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.a Secondary CH2 refined with riding coordinates:
 C038(H03M,H03N), C03A(H03O,H03P), C03F(H03Q,H03R), C03H(H03S,H03T)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00O(H00O), C00T(H00T), C00Y(H00Y), C014(H014),
 C015(H015), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01O(H01O),
 C01P(H01P), C01W(H01W), C01X(H01X), C01Z(H01Z), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02D), C02F(H02K), C02K(H02U),
 C02M(H02V), C02N(H02W), C02R(H02), C02S(H0AA), C02T(H1AA), C02U(H2AA),
 C02V(H3AA), C02W(H4AA), C02X(H5AA), C02Y(H6AA), C02Z(H7AA), C030(H030),
 C031(H031), C032(H032), C034(H034), C035(H035), C039(H039), C8(H8)
2.c Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02B(H02E,H02F,H02G), C02D(H02H,H02I,H02J), C02G(H02L,
 H02M,H02N), C02H(H02O,H02P,H02Q), C02J(H02R,H02S,H02T), C02O(H02X,H02Y,H),
 C02Q(H02Z,HA,HB), C036(H03A,H03B,H03C), C03B(H03D,H03E,H03F), C03C(H03G,H03H,
 H03I), C03D(H03J,H03K,H03L)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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 -0.1283(2) 0.50326(18) 0.20406(13) 0.0704(7) Uani 1 1 d . . . . .
 Cl02 Cl 0.0249(2) 0.41302(17) 0.06580(14) 0.0772(8) Uani 1 1 d . . . . .
 Cl03 Cl 0.6684(2) 0.40745(19) 0.19244(15) 0.0800(8) Uani 1 1 d . . . . .
 Cl05 Cl 0.6646(3) 0.4065(2) 0.04663(17) 0.1037(12) Uani 1 1 d . . . . .
 C00C C -0.1045(5) 0.6999(4) 0.3413(3) 0.0248(14) Uani 1 1 d . . . . .
 H00C H -0.176149 0.730508 0.355889 0.030 Uiso 1 1 calc R . . . .
 C00D C 0.7798(5) 0.1183(5) 0.2014(3) 0.0273(14) Uani 1 1 d . . . . .
 C00E C 0.5555(5) 0.0628(4) 0.1426(3) 0.0245(14) Uani 1 1 d . . . . .
 C00F C 0.2881(5) 0.4508(4) 0.4969(3) 0.0263(14) Uani 1 1 d . . . . .
 C00G C 0.5985(5) 0.1577(4) 0.2005(3) 0.0235(13) Uani 1 1 d . . . . .
 C00H C 0.1101(5) 0.6064(4) 0.2986(3) 0.0238(14) Uani 1 1 d . . . . .
 H00H H 0.180964 0.572465 0.284065 0.029 Uiso 1 1 calc R . . . .
 C00I C 0.2943(5) 0.4531(4) 0.3907(3) 0.0215(13) Uani 1 1 d . . . . .
 C00J C 0.7324(5) 0.0336(4) 0.1369(3) 0.0226(13) Uani 1 1 d . . . . .
 C00K C 0.0505(5) 0.8216(4) 0.0091(3) 0.0256(14) Uani 1 1 d . . . . .
 C00L C 0.8834(5) 0.0690(4) 0.1752(3) 0.0273(14) Uani 1 1 d . . . . .
 C00M C 0.1097(5) 0.5406(4) 0.5375(3) 0.0269(14) Uani 1 1 d . . . . .
 C00N C -0.0742(5) 0.6580(4) 0.4465(3) 0.0276(14) Uani 1 1 d . . . . .
 C00O C 0.1580(5) 0.7821(4) 0.0988(3) 0.0263(14) Uani 1 1 d . . . . .
 H00O H 0.194950 0.768968 0.129355 0.032 Uiso 1 1 calc R . . . .
 C00P C 0.0397(5) 0.7156(4) 0.1598(3) 0.0254(14) Uani 1 1 d . . . . .
 C00Q C 0.0199(5) 0.7801(4) 0.0610(3) 0.0249(14) Uani 1 1 d . . . . .
 C00R C 0.4723(5) 0.2999(4) 0.2588(3) 0.0235(14) Uani 1 1 d . . . . .
 C00S C 0.7027(5) 0.1042(4) 0.1804(3) 0.0217(13) Uani 1 1 d . . . . .
 C00T C -0.2023(5) 0.7213(4) 0.1288(3) 0.0277(15) Uani 1 1 d . . . . .
 H00T H -0.228486 0.700218 0.165466 0.033 Uiso 1 1 calc R . . . .
 C00U C 0.7516(5) 0.1823(4) 0.2491(3) 0.0284(15) Uani 1 1 d . . . . .
 C00V C -0.1180(5) 0.7427(4) 0.1246(3) 0.0250(14) Uani 1 1 d . . . . .
 C00W C 0.0525(5) 0.6559(4) 0.2582(3) 0.0255(14) Uani 1 1 d . . . . .
 C00X C 0.0153(5) 0.6068(4) 0.4635(3) 0.0267(14) Uani 1 1 d . . . . .
 C00Y C 0.6585(5) 0.0130(4) 0.1185(3) 0.0244(14) Uani 1 1 d . . . . .
 H00Y H 0.678753 -0.034444 0.089867 0.029 Uiso 1 1 calc R . . . .
 C00Z C 0.1914(5) 0.5063(5) 0.4874(3) 0.0309(15) Uani 1 1 d . . . . .
 C010 C 0.0633(5) 0.6075(4) 0.3585(3) 0.0259(14) Uani 1 1 d . . . . .
 C011 C 0.3545(5) 0.4193(4) 0.4354(3) 0.0287(15) Uani 1 1 d . . . . .
 C012 C 0.4004(5) 0.3197(4) 0.2176(3) 0.0248(14) Uani 1 1 d . . . . .
 C013 C -0.0746(5) 0.7660(4) 0.0687(3) 0.0241(14) Uani 1 1 d . . . . .
 C014 C 0.5279(5) 0.1330(4) 0.1829(3) 0.0240(14) Uani 1 1 d . . . . .
 H014 H 0.457251 0.166098 0.199341 0.029 Uiso 1 1 calc R . . . .
 C015 C 0.8393(5) -0.0178(4) 0.1126(3) 0.0257(14) Uani 1 1 d . . . . .
 H015 H 0.860041 -0.065098 0.083769 0.031 Uiso 1 1 calc R . . . .
 C016 C 0.6419(5) 0.2306(4) 0.2778(3) 0.0245(14) Uani 1 1 d . . . . .
 C017 C -0.0465(5) 0.6588(4) 0.3801(3) 0.0279(15) Uani 1 1 d . . . . .
 C018 C -0.1162(5) 0.7299(5) 0.2355(3) 0.0290(15) Uani 1 1 d . . . . .
 C019 C 0.1884(5) 0.8248(4) 0.0498(3) 0.0273(14) Uani 1 1 d . . . . .
 C01A C -0.3346(5) 0.6951(5) 0.0876(4) 0.0324(16) Uani 1 1 d . . . . .
 C01B C 0.1017(5) 0.5713(4) 0.4116(3) 0.0285(15) Uani 1 1 d . . . . .
 C01C C -0.0040(5) 0.8378(4) -0.0373(3) 0.0283(15) Uani 1 1 d . . . . .
 H01C H 0.018156 0.863745 -0.072538 0.034 Uiso 1 1 calc R . . . .
 C01D C 0.3365(5) 0.4203(4) 0.3325(3) 0.0269(14) Uani 1 1 d . . . . .
 H01D H 0.298477 0.442576 0.303026 0.032 Uiso 1 1 calc R . . . .
 C01E C -0.2128(5) 0.7621(4) 0.0289(3) 0.0261(14) Uani 1 1 d . . . . .
 H01E H -0.246808 0.772108 -0.002882 0.031 Uiso 1 1 calc R . . . .
 C01F C 0.0148(5) 0.5944(4) 0.5241(3) 0.0273(14) Uani 1 1 d . . . . .
 C01G C 0.4318(5) 0.3426(4) 0.1592(3) 0.0265(14) Uani 1 1 d . . . . .
 H01G H 0.496761 0.345936 0.146363 0.032 Uiso 1 1 calc R . . . .
 C01H C -0.1243(5) 0.7812(4) 0.0216(3) 0.0282(15) Uani 1 1 d . . . . .
 C01I C 0.0752(5) 0.7572(4) 0.1054(3) 0.0269(14) Uani 1 1 d . . . . .
 C01J C 0.1921(5) 0.5150(5) 0.4250(3) 0.0284(15) Uani 1 1 d . . . . .
 C01K C 0.4362(5) 0.3534(4) 0.3141(3) 0.0256(14) Uani 1 1 d . . . . .
 C01L C -0.0740(5) 0.6307(5) 0.5704(3) 0.0295(15) Uani 1 1 d . . . . .
 C01M C 0.6049(5) 0.2759(4) 0.3349(3) 0.0256(14) Uani 1 1 d . . . . .
 C01N C 0.5684(5) 0.2318(4) 0.2450(3) 0.0263(14) Uani 1 1 d . . . . .
 C01O C 0.1356(5) 0.8428(4) 0.0045(3) 0.0248(14) Uani 1 1 d . . . . .
 H01O H 0.157582 0.869913 -0.030151 0.030 Uiso 1 1 calc R . . . .
 C01P C 0.3681(6) 0.3606(4) 0.1196(4) 0.0330(16) Uani 1 1 d . . . . .
 H01P H 0.389542 0.376473 0.079877 0.040 Uiso 1 1 calc R . . . .
 C01Q C -0.0672(5) 0.7301(5) 0.1751(3) 0.0303(15) Uani 1 1 d . . . . .
 C01R C 0.2777(5) 0.8534(4) 0.0448(3) 0.0293(15) Uani 1 1 d . . . . .
 C01S C 0.6708(5) 0.2648(5) 0.3785(3) 0.0324(16) Uani 1 1 d . . . . .
 C01T C -0.0572(5) 0.6967(4) 0.2784(3) 0.0297(15) Uani 1 1 d . . . . .
 C01V C 0.4717(5) 0.0402(4) 0.1263(3) 0.0274(14) Uani 1 1 d . . . . .
 C01W C 0.9581(5) 0.0898(5) 0.1930(3) 0.0304(15) Uani 1 1 d . . . . .
 H01W H 1.028272 0.057208 0.174949 0.037 Uiso 1 1 calc R . . . .
 C01X C 0.3066(5) 0.3142(4) 0.2359(3) 0.0281(15) Uani 1 1 d . . . . .
 H01X H 0.284853 0.298333 0.275567 0.034 Uiso 1 1 calc R . . . .
 C01Y C 0.2140(5) 0.6393(5) 0.1818(3) 0.0295(15) Uani 1 1 d . . . . .
 C01Z C 0.9113(5) 0.0020(4) 0.1312(3) 0.0276(15) Uani 1 1 d . . . . .
 H01Z H 0.981653 -0.030666 0.113706 0.033 Uiso 1 1 calc R . . . .
 C020 C 0.4990(5) 0.3317(4) 0.3558(3) 0.0291(15) Uani 1 1 d . . . . .
 C021 C 0.0996(5) 0.6722(4) 0.1992(3) 0.0277(15) Uani 1 1 d . . . . .
 C022 C 0.3998(5) 0.1167(4) 0.1004(4) 0.0327(16) Uani 1 1 d . . . . .
 H02A H 0.364676 0.165446 0.131091 0.049 Uiso 1 1 calc GR . . . .
 H02B H 0.349427 0.099915 0.088382 0.049 Uiso 1 1 calc GR . . . .
 H02C H 0.438990 0.134168 0.064929 0.049 Uiso 1 1 calc GR . . . .
 C023 C -0.2500(5) 0.7296(4) 0.0810(3) 0.0286(15) Uani 1 1 d . . . . .
 C024 C 0.2427(5) 0.3323(4) 0.1952(4) 0.0341(17) Uani 1 1 d . . . . .
 H024 H 0.177932 0.328435 0.207886 0.041 Uiso 1 1 calc R . . . .
 C025 C -0.0661(5) 0.6117(5) 0.6311(3) 0.0340(16) Uani 1 1 d . . . . .
 H025 H -0.125536 0.634442 0.663457 0.041 Uiso 1 1 calc R . . . .
 C026 C 0.0253(6) 0.5615(5) 0.6436(3) 0.0338(16) Uani 1 1 d . . . . .
 H026 H 0.027703 0.550875 0.684522 0.041 Uiso 1 1 calc R . . . .
 C027 C 0.2725(5) 0.3551(5) 0.1385(4) 0.0360(17) Uani 1 1 d . . . . .
 H027 H 0.228826 0.367299 0.111688 0.043 Uiso 1 1 calc R . . . .
 C028 C -0.1646(6) 0.6943(4) 0.4914(3) 0.0326(16) Uani 1 1 d . . . . .
 H028 H -0.226551 0.727392 0.480423 0.039 Uiso 1 1 calc R . . . .
 C02A C -0.2906(5) 0.7342(5) 0.2888(3) 0.0346(17) Uani 1 1 d . . . . .
 H02D H -0.261079 0.674592 0.296394 0.041 Uiso 1 1 calc R . . . .
 C02B C 0.4126(5) 0.0131(5) 0.1833(3) 0.0354(17) Uani 1 1 d . . . . .
 H02E H 0.460163 -0.036281 0.199407 0.053 Uiso 1 1 calc GR . . . .
 H02F H 0.361073 -0.003696 0.172741 0.053 Uiso 1 1 calc GR . . . .
 H02G H 0.378963 0.061916 0.213934 0.053 Uiso 1 1 calc GR . . . .
 C02C C 0.1171(6) 0.5248(5) 0.5968(3) 0.0328(16) Uani 1 1 d . . . . .
 C02D C -0.3884(5) 0.7199(5) 0.0355(3) 0.0339(16) Uani 1 1 d . . . . .
 H02H H -0.411726 0.782793 0.031821 0.051 Uiso 1 1 calc GR . . . .
 H02I H -0.447226 0.703221 0.043949 0.051 Uiso 1 1 calc GR . . . .
 H02J H -0.340597 0.689602 -0.002409 0.051 Uiso 1 1 calc GR . . . .
 C02E C 0.9314(5) 0.1566(5) 0.2364(3) 0.0339(16) Uani 1 1 d . . . . .
 C02F C -0.2745(6) 0.8632(5) 0.2451(3) 0.0348(17) Uani 1 1 d . . . . .
 H02K H -0.233371 0.891545 0.223001 0.042 Uiso 1 1 calc R . . . .
 C02G C 0.2367(6) 0.9541(4) 0.0422(4) 0.0344(17) Uani 1 1 d . . . . .
 H02L H 0.204385 0.971077 0.008224 0.052 Uiso 1 1 calc GR . . . .
 H02M H 0.293550 0.973104 0.036549 0.052 Uiso 1 1 calc GR . . . .
 H02N H 0.186468 0.981493 0.080094 0.052 Uiso 1 1 calc GR . . . .
 C02H C -0.4155(6) 0.7297(5) 0.1476(3) 0.0382(18) Uani 1 1 d . . . . .
 H02O H -0.384374 0.707650 0.181459 0.057 Uiso 1 1 calc GR . . . .
 H02P H -0.471036 0.710153 0.149080 0.057 Uiso 1 1 calc GR . . . .
 H02Q H -0.442742 0.793292 0.150423 0.057 Uiso 1 1 calc GR . . . .
 C02J C 0.5173(5) -0.0366(4) 0.0778(4) 0.0335(16) Uani 1 1 d . . . . .
 H02R H 0.551143 -0.019652 0.039934 0.050 Uiso 1 1 calc GR . . . .
 H02S H 0.462531 -0.052140 0.070899 0.050 Uiso 1 1 calc GR . . . .
 H02T H 0.567180 -0.086692 0.091924 0.050 Uiso 1 1 calc GR . . . .
 C02K C 0.2986(5) 0.4353(5) 0.5555(3) 0.0320(16) Uani 1 1 d . . . . .
 H02U H 0.363306 0.399352 0.561934 0.038 Uiso 1 1 calc R . . . .
 C02L C -0.2301(5) 0.7755(5) 0.2567(3) 0.0315(16) Uani 1 1 d . . . . .
 C02M C 0.7149(6) 0.1825(5) 0.4003(4) 0.0418(19) Uani 1 1 d . . . . .
 H02V H 0.705252 0.134101 0.386303 0.050 Uiso 1 1 calc R . . . .
 C02N C 0.2667(5) 0.5885(5) 0.1294(4) 0.0373(18) Uani 1 1 d . . . . .
 H02W H 0.230515 0.573921 0.104805 0.045 Uiso 1 1 calc R . . . .
 C02O C 0.3243(6) 0.8303(5) 0.0998(4) 0.0364(17) Uani 1 1 d . . . . .
 H02X H 0.272997 0.861803 0.136363 0.055 Uiso 1 1 calc GR . . . .
 H02Y H 0.383134 0.846662 0.093808 0.055 Uiso 1 1 calc GR . . . .
 H H 0.346400 0.767658 0.104352 0.055 Uiso 1 1 calc GR . . . .
 C02Q C 0.3600(5) 0.8099(5) -0.0131(4) 0.0375(18) Uani 1 1 d . . . . .
 H02Z H 0.389440 0.746997 -0.009707 0.056 Uiso 1 1 calc GR . . . .
 HA H 0.413808 0.832592 -0.018799 0.056 Uiso 1 1 calc GR . . . .
 HB H 0.329369 0.822386 -0.047921 0.056 Uiso 1 1 calc GR . . . .
 C02R C 0.8278(5) 0.2039(5) 0.2629(3) 0.0317(16) Uani 1 1 d . . . . .
 H02 H 0.808739 0.251744 0.291004 0.038 Uiso 1 1 calc R . . . .
 C02S C 0.6877(6) 0.3343(5) 0.3979(3) 0.0366(17) Uani 1 1 d . . . . .
 H0AA H 0.657600 0.389892 0.383462 0.044 Uiso 1 1 calc R . . . .
 C02T C 0.4552(5) 0.3634(4) 0.4175(3) 0.0279(15) Uani 1 1 d . . . . .
 H1AA H 0.495484 0.345908 0.446298 0.033 Uiso 1 1 calc R . . . .
 C02U C 0.2675(6) 0.6620(5) 0.2165(4) 0.0390(19) Uani 1 1 d . . . . .
 H2AA H 0.231494 0.699319 0.252191 0.047 Uiso 1 1 calc R . . . .
 C02V C -0.0865(5) 0.8172(5) -0.0326(3) 0.0308(15) Uani 1 1 d . . . . .
 H3AA H -0.119151 0.826470 -0.064994 0.037 Uiso 1 1 calc R . . . .
 C02W C -0.3788(6) 0.9081(6) 0.2663(4) 0.048(2) Uani 1 1 d . . . . .
 H4AA H -0.409163 0.967558 0.258465 0.057 Uiso 1 1 calc R . . . .
 C02X C 0.4239(6) 0.5795(5) 0.1484(4) 0.043(2) Uani 1 1 d . . . . .
 H5AA H 0.496408 0.557786 0.137530 0.052 Uiso 1 1 calc R . . . .
 C02Y C 0.2163(6) 0.4712(5) 0.6046(3) 0.0325(16) Uani 1 1 d . . . . .
 H6AA H 0.225744 0.460269 0.644355 0.039 Uiso 1 1 calc R . . . .
 C02Z C -0.4377(6) 0.8684(6) 0.2979(4) 0.046(2) Uani 1 1 d . . . . .
 H7AA H -0.509116 0.900510 0.312114 0.056 Uiso 1 1 calc R . . . .
 C030 C 0.3735(6) 0.6305(6) 0.1993(4) 0.043(2) Uani 1 1 d . . . . .
 H030 H 0.409971 0.645229 0.223548 0.052 Uiso 1 1 calc R . . . .
 C031 C -0.3965(6) 0.7819(7) 0.3099(4) 0.050(2) Uani 1 1 d . . . . .
 H031 H -0.439127 0.754939 0.332257 0.060 Uiso 1 1 calc R . . . .
 C032 C 0.7718(7) 0.1726(7) 0.4418(4) 0.058(3) Uani 1 1 d . . . . .
 H032 H 0.798698 0.117837 0.458221 0.070 Uiso 1 1 calc R . . . .
 C033 C 1.0117(6) 0.1839(6) 0.2534(4) 0.046(2) Uani 1 1 d . . . . .
 C034 C 0.3748(6) 0.5572(5) 0.1111(4) 0.046(2) Uani 1 1 d . . . . .
 H034 H 0.411869 0.522236 0.074567 0.055 Uiso 1 1 calc R . . . .
 C035 C 0.7478(7) 0.3234(6) 0.4381(4) 0.049(2) Uani 1 1 d . . . . .
 H035 H 0.759915 0.371241 0.450592 0.059 Uiso 1 1 calc R . . . .
 C036 C -0.2854(6) 0.5970(5) 0.0862(5) 0.054(3) Uani 1 1 d . . . . .
 H03A H -0.228920 0.575101 0.049952 0.081 Uiso 1 1 calc GR . . . .
 H03B H -0.336129 0.572680 0.085360 0.081 Uiso 1 1 calc GR . . . .
 H03C H -0.259179 0.579840 0.122385 0.081 Uiso 1 1 calc GR . . . .
 C038 C 0.0123(7) 0.5089(6) 0.0981(5) 0.057(2) Uani 1 1 d . . . . .
 H03M H 0.075699 0.519013 0.081972 0.069 Uiso 1 1 calc R . . . .
 H03N H -0.044465 0.557172 0.086714 0.069 Uiso 1 1 calc R . . . .
 C039 C 0.7908(8) 0.2429(7) 0.4604(5) 0.069(3) Uani 1 1 d . . . . .
 H039 H 0.832588 0.235276 0.487905 0.083 Uiso 1 1 calc R . . . .
 C03A C -0.0092(7) 0.5091(6) 0.1688(5) 0.060(3) Uani 1 1 d . . . . .
 H03O H -0.007559 0.562702 0.184700 0.072 Uiso 1 1 calc R . . . .
 H03P H 0.046067 0.459041 0.179798 0.072 Uiso 1 1 calc R . . . .
 C03B C 0.9871(9) 0.2801(8) 0.2397(6) 0.079(4) Uani 1 1 d . . . . .
 H03D H 1.003096 0.284759 0.195742 0.119 Uiso 1 1 calc GR . . . .
 H03E H 1.028074 0.302053 0.257620 0.119 Uiso 1 1 calc GR . . . .
 H03F H 0.914392 0.314461 0.256912 0.119 Uiso 1 1 calc GR . . . .
 C03C C 1.1165(7) 0.1344(9) 0.2172(5) 0.080(4) Uani 1 1 d . . . . .
 H03G H 1.134802 0.072278 0.222941 0.120 Uiso 1 1 calc GR . . . .
 H03H H 1.164313 0.153419 0.230373 0.120 Uiso 1 1 calc GR . . . .
 H03I H 1.120003 0.144457 0.174289 0.120 Uiso 1 1 calc GR . . . .
 C03D C 1.0029(9) 0.1787(10) 0.3201(5) 0.090(4) Uani 1 1 d . . . . .
 H03J H 0.933821 0.216497 0.342151 0.134 Uiso 1 1 calc GR . . . .
 H03K H 1.052648 0.197426 0.331083 0.134 Uiso 1 1 calc GR . . . .
 H03L H 1.016484 0.118613 0.330731 0.134 Uiso 1 1 calc GR . . . .
 C03F C 0.7557(12) 0.3285(8) 0.1333(6) 0.104(5) Uani 1 1 d . . . . .
 H03Q H 0.821691 0.298412 0.144238 0.125 Uiso 1 1 calc R . . . .
 H03R H 0.728074 0.284562 0.127625 0.125 Uiso 1 1 calc R . . . .
 C03H C 0.7712(11) 0.3728(8) 0.0763(7) 0.103(5) Uani 1 1 d . . . . .
 H03S H 0.831002 0.332472 0.046163 0.123 Uiso 1 1 calc R . . . .
 H03T H 0.785937 0.423763 0.084509 0.123 Uiso 1 1 calc R . . . .
 C8 C -0.1650(6) 0.6824(5) 0.5520(3) 0.0357(17) Uani 1 1 d . . . . .
 H8 H -0.227094 0.709152 0.581966 0.043 Uiso 1 1 calc R . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C03A 1.776(11) . ?
 Cl02 C038 1.712(10) . ?
 Cl03 C03F 1.784(12) . ?
 Cl05 C03H 1.736(16) . ?
 C00C C017 1.359(9) . ?
 C00C C01T 1.429(10) . ?
 C00D C00L 1.404(10) . ?
 C00D C00S 1.425(9) . ?
 C00D C00U 1.421(9) . ?
 C00E C00Y 1.391(9) . ?
 C00E C014 1.383(9) . ?
 C00E C01V 1.539(9) . ?
 C00F C00Z 1.426(10) . ?
 C00F C011 1.481(10) . ?
 C00F C02K 1.384(10) . ?
 C00G C00S 1.406(9) . ?
 C00G C014 1.394(9) . ?
 C00G C01N 1.484(9) . ?
 C00H C00W 1.424(9) . ?
 C00H C010 1.371(10) . ?
 C00I C011 1.461(9) . ?
 C00I C01D 1.356(9) . ?
 C00I C01J 1.490(9) . ?
 C00J C00S 1.429(9) . ?
 C00J C00Y 1.407(9) . ?
 C00J C015 1.441(9) . ?
 C00K C00Q 1.420(9) . ?
 C00K C01C 1.431(9) . ?
 C00K C01O 1.402(9) . ?
 C00L C01W 1.413(9) . ?
 C00L C01Z 1.397(10) . ?
 C00M C00Z 1.388(10) . ?
 C00M C01F 1.434(9) . ?
 C00M C02C 1.391(10) . ?
 C00N C00X 1.399(9) . ?
 C00N C017 1.470(10) . ?
 C00N C028 1.394(10) . ?
 C00O C019 1.385(9) . ?
 C00O C01I 1.403(9) . ?
 C00P C01I 1.486(9) . ?
 C00P C01Q 1.443(9) . ?
 C00P C021 1.397(9) . ?
 C00Q C013 1.462(9) . ?
 C00Q C01I 1.397(10) . ?
 C00R C012 1.509(9) . ?
 C00R C01K 1.435(9) . ?
 C00R C01N 1.397(9) . ?
 C00T C00V 1.395(9) . ?
 C00T C023 1.404(9) . ?
 C00U C016 1.481(10) . ?
 C00U C02R 1.400(9) . ?
 C00V C013 1.397(9) . ?
 C00V C01Q 1.480(9) . ?
 C00W C01T 1.442(9) . ?
 C00W C021 1.427(10) . ?
 C00X C01B 1.450(10) . ?
 C00X C01F 1.389(10) . ?
 C00Z C01J 1.423(10) . ?
 C010 C017 1.466(10) . ?
 C010 C01B 1.470(9) . ?
 C011 C02T 1.374(9) . ?
 C012 C01G 1.393(10) . ?
 C012 C01X 1.376(9) . ?
 C013 C01H 1.400(9) . ?
 C015 C01Z 1.376(9) . ?
 C016 C01M 1.404(9) . ?
 C016 C01N 1.445(9) . ?
 C018 C01Q 1.394(10) . ?
 C018 C01T 1.417(10) . ?
 C018 C02L 1.502(9) . ?
 C019 C01O 1.390(9) . ?
 C019 C01R 1.537(9) . ?
 C01A C023 1.533(9) . ?
 C01A C02D 1.538(10) . ?
 C01A C02H 1.535(11) . ?
 C01A C036 1.513(10) . ?
 C01B C01J 1.395(9) . ?
 C01C C02V 1.358(10) . ?
 C01D C01K 1.427(9) . ?
 C01E C01H 1.422(9) . ?
 C01E C023 1.372(10) . ?
 C01F C01L 1.397(9) . ?
 C01G C01P 1.394(10) . ?
 C01H C02V 1.442(10) . ?
 C01K C020 1.421(9) . ?
 C01L C025 1.431(10) . ?
 C01L C8 1.434(10) . ?
 C01M C01S 1.505(9) . ?
 C01M C020 1.436(9) . ?
 C01P C027 1.402(10) . ?
 C01R C02G 1.560(9) . ?
 C01R C02O 1.536(10) . ?
 C01R C02Q 1.533(10) . ?
 C01S C02M 1.408(11) . ?
 C01S C02S 1.384(10) . ?
 C01V C022 1.518(9) . ?
 C01V C02B 1.540(10) . ?
 C01V C02J 1.549(9) . ?
 C01W C02E 1.389(10) . ?
 C01X C024 1.416(10) . ?
 C01Y C021 1.500(9) . ?
 C01Y C02N 1.367(11) . ?
 C01Y C02U 1.389(10) . ?
 C020 C02T 1.424(10) . ?
 C024 C027 1.354(11) . ?
 C025 C026 1.369(10) . ?
 C026 C02C 1.429(10) . ?
 C028 C8 1.389(10) . ?
 C02A C02L 1.390(10) . ?
 C02A C031 1.409(10) . ?
 C02C C02Y 1.433(10) . ?
 C02E C02R 1.400(10) . ?
 C02E C033 1.546(10) . ?
 C02F C02L 1.402(11) . ?
 C02F C02W 1.384(11) . ?
 C02K C02Y 1.382(10) . ?
 C02M C032 1.371(11) . ?
 C02N C034 1.419(10) . ?
 C02S C035 1.377(11) . ?
 C02U C030 1.390(11) . ?
 C02W C02Z 1.350(12) . ?
 C02X C030 1.337(12) . ?
 C02X C034 1.378(12) . ?
 C02Z C031 1.383(12) . ?
 C032 C039 1.407(14) . ?
 C033 C03B 1.546(15) . ?
 C033 C03C 1.477(12) . ?
 C033 C03D 1.498(14) . ?
 C035 C039 1.386(14) . ?
 C038 C03A 1.566(14) . ?
 C03F C03H 1.490(18) . ?

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
 C017 C00C C01T 119.6(6) . . ?
 C00L C00D C00S 120.2(6) . . ?
 C00L C00D C00U 120.0(6) . . ?
 C00U C00D C00S 119.8(6) . . ?
 C00Y C00E C01V 121.3(6) . . ?
 C014 C00E C00Y 119.3(6) . . ?
 C014 C00E C01V 119.4(6) . . ?
 C00Z C00F C011 104.8(6) . . ?
 C02K C00F C00Z 119.4(6) . . ?
 C02K C00F C011 135.7(6) . . ?
 C00S C00G C01N 118.5(6) . . ?
 C014 C00G C00S 118.3(6) . . ?
 C014 C00G C01N 122.9(6) . . ?
 C010 C00H C00W 120.0(6) . . ?
 C011 C00I C01J 106.3(5) . . ?
 C01D C00I C011 118.3(6) . . ?
 C01D C00I C01J 135.2(6) . . ?
 C00S C00J C015 119.3(6) . . ?
 C00Y C00J C00S 120.8(6) . . ?
 C00Y C00J C015 119.9(6) . . ?
 C00Q C00K C01C 119.2(6) . . ?
 C01O C00K C00Q 118.4(6) . . ?
 C01O C00K C01C 122.4(6) . . ?
 C00D C00L C01W 118.9(6) . . ?
 C01Z C00L C00D 120.1(6) . . ?
 C01Z C00L C01W 121.0(6) . . ?
 C00Z C00M C01F 115.0(6) . . ?
 C00Z C00M C02C 123.6(6) . . ?
 C02C C00M C01F 121.4(6) . . ?
 C00X C00N C017 106.5(6) . . ?
 C028 C00N C00X 118.7(7) . . ?
 C028 C00N C017 134.7(7) . . ?
 C019 C00O C01I 122.9(6) . . ?
 C01Q C00P C01I 116.1(6) . . ?
 C021 C00P C01I 124.4(6) . . ?
 C021 C00P C01Q 119.1(6) . . ?
 C00K C00Q C013 118.2(6) . . ?
 C01I C00Q C00K 121.4(6) . . ?
 C01I C00Q C013 120.3(6) . . ?
 C01K C00R C012 116.7(6) . . ?
 C01N C00R C012 122.3(6) . . ?
 C01N C00R C01K 121.1(6) . . ?
 C00D C00S C00J 118.8(6) . . ?
 C00G C00S C00D 122.5(6) . . ?
 C00G C00S C00J 118.7(6) . . ?
 C00V C00T C023 122.7(7) . . ?
 C00D C00U C016 118.9(6) . . ?
 C02R C00U C00D 118.7(6) . . ?
 C02R C00U C016 122.1(6) . . ?
 C00T C00V C013 117.9(6) . . ?
 C00T C00V C01Q 121.3(6) . . ?
 C013 C00V C01Q 120.3(6) . . ?
 C00H C00W C01T 119.5(6) . . ?
 C00H C00W C021 122.4(6) . . ?
 C021 C00W C01T 117.9(6) . . ?
 C00N C00X C01B 112.1(6) . . ?
 C01F C00X C00N 120.6(6) . . ?
 C01F C00X C01B 127.3(6) . . ?
 C00E C00Y C00J 119.3(6) . . ?
 C00M C00Z C00F 118.4(6) . . ?
 C00M C00Z C01J 128.5(7) . . ?
 C01J C00Z C00F 112.9(6) . . ?
 C00H C010 C017 119.4(6) . . ?
 C00H C010 C01B 133.1(6) . . ?
 C017 C010 C01B 107.3(6) . . ?
 C00I C011 C00F 109.3(6) . . ?
 C02T C011 C00F 130.0(6) . . ?
 C02T C011 C00I 120.6(6) . . ?
 C01G C012 C00R 118.5(6) . . ?
 C01X C012 C00R 121.9(6) . . ?
 C01X C012 C01G 119.7(6) . . ?
 C00V C013 C00Q 119.3(6) . . ?
 C00V C013 C01H 120.5(6) . . ?
 C01H C013 C00Q 120.0(6) . . ?
 C00E C014 C00G 123.2(6) . . ?
 C01Z C015 C00J 119.7(6) . . ?
 C01M C016 C00U 124.0(6) . . ?
 C01M C016 C01N 117.9(6) . . ?
 C01N C016 C00U 118.2(6) . . ?
 C00C C017 C00N 130.3(6) . . ?
 C00C C017 C010 121.4(6) . . ?
 C010 C017 C00N 108.2(6) . . ?
 C01Q C018 C01T 119.5(6) . . ?
 C01Q C018 C02L 120.2(6) . . ?
 C01T C018 C02L 119.7(6) . . ?
 C00O C019 C01O 118.7(6) . . ?
 C00O C019 C01R 121.6(6) . . ?
 C01O C019 C01R 119.7(6) . . ?
 C023 C01A C02D 112.0(6) . . ?
 C023 C01A C02H 111.4(6) . . ?
 C02H C01A C02D 108.3(6) . . ?
 C036 C01A C023 107.6(6) . . ?
 C036 C01A C02D 108.3(6) . . ?
 C036 C01A C02H 109.2(7) . . ?
 C00X C01B C010 105.7(6) . . ?
 C01J C01B C00X 115.1(6) . . ?
 C01J C01B C010 139.2(7) . . ?
 C02V C01C C00K 122.2(6) . . ?
 C00I C01D C01K 122.1(6) . . ?
 C023 C01E C01H 121.3(6) . . ?
 C00X C01F C00M 117.1(6) . . ?
 C00X C01F C01L 122.3(6) . . ?
 C01L C01F C00M 120.7(6) . . ?
 C01P C01G C012 120.3(7) . . ?
 C013 C01H C01E 118.8(6) . . ?
 C013 C01H C02V 119.8(6) . . ?
 C01E C01H C02V 121.3(6) . . ?
 C00O C01I C00P 122.5(6) . . ?
 C00Q C01I C00O 117.4(6) . . ?
 C00Q C01I C00P 119.9(6) . . ?
 C00Z C01J C00I 106.1(6) . . ?
 C01B C01J C00I 137.0(6) . . ?
 C01B C01J C00Z 116.7(6) . . ?
 C01D C01K C00R 123.7(6) . . ?
 C020 C01K C00R 117.8(6) . . ?
 C020 C01K C01D 118.1(6) . . ?
 C01F C01L C025 117.4(6) . . ?
 C01F C01L C8 116.2(7) . . ?
 C025 C01L C8 126.4(6) . . ?
 C016 C01M C01S 122.6(6) . . ?
 C016 C01M C020 120.6(6) . . ?
 C020 C01M C01S 116.6(6) . . ?
 C00R C01N C00G 124.1(6) . . ?
 C00R C01N C016 118.5(6) . . ?
 C016 C01N C00G 117.4(6) . . ?
 C019 C01O C00K 121.2(6) . . ?
 C01G C01P C027 119.8(7) . . ?
 C00P C01Q C00V 117.3(6) . . ?
 C018 C01Q C00P 119.0(6) . . ?
 C018 C01Q C00V 123.7(6) . . ?
 C019 C01R C02G 108.4(5) . . ?
 C019 C01R C02O 112.1(6) . . ?
 C02O C01R C02G 107.6(6) . . ?
 C02Q C01R C019 109.1(6) . . ?
 C02Q C01R C02G 110.0(6) . . ?
 C02Q C01R C02O 109.6(6) . . ?
 C02M C01S C01M 119.2(6) . . ?
 C02S C01S C01M 121.1(7) . . ?
 C02S C01S C02M 119.7(7) . . ?
 C00C C01T C00W 119.1(6) . . ?
 C018 C01T C00C 121.2(6) . . ?
 C018 C01T C00W 119.7(6) . . ?
 C00E C01V C02B 109.2(6) . . ?
 C00E C01V C02J 111.7(5) . . ?
 C022 C01V C00E 110.9(5) . . ?
 C022 C01V C02B 110.6(6) . . ?
 C022 C01V C02J 106.8(6) . . ?
 C02B C01V C02J 107.6(6) . . ?
 C02E C01W C00L 121.6(7) . . ?
 C012 C01X C024 119.6(7) . . ?
 C02N C01Y C021 119.3(6) . . ?
 C02N C01Y C02U 119.1(7) . . ?
 C02U C01Y C021 121.6(7) . . ?
 C015 C01Z C00L 121.6(6) . . ?
 C01K C020 C01M 118.9(6) . . ?
 C01K C020 C02T 119.6(6) . . ?
 C02T C020 C01M 121.5(6) . . ?
 C00P C021 C00W 120.0(6) . . ?
 C00P C021 C01Y 122.5(6) . . ?
 C00W C021 C01Y 117.5(6) . . ?
 C00T C023 C01A 118.6(6) . . ?
 C01E C023 C00T 117.9(6) . . ?
 C01E C023 C01A 123.3(6) . . ?
 C027 C024 C01X 120.9(7) . . ?
 C026 C025 C01L 121.5(7) . . ?
 C025 C026 C02C 121.8(7) . . ?
 C024 C027 C01P 119.7(7) . . ?
 C8 C028 C00N 120.6(7) . . ?
 C02L C02A C031 119.1(7) . . ?
 C00M C02C C026 117.2(7) . . ?
 C00M C02C C02Y 116.2(6) . . ?
 C026 C02C C02Y 126.6(7) . . ?
 C01W C02E C02R 118.8(7) . . ?
 C01W C02E C033 122.1(6) . . ?
 C02R C02E C033 119.0(7) . . ?
 C02W C02F C02L 119.4(7) . . ?
 C00F C02K C02Y 121.0(6) . . ?
 C02A C02L C018 121.9(7) . . ?
 C02A C02L C02F 120.1(7) . . ?
 C02F C02L C018 117.9(6) . . ?
 C032 C02M C01S 119.5(8) . . ?
 C01Y C02N C034 120.7(8) . . ?
 C02E C02R C00U 121.5(7) . . ?
 C035 C02S C01S 120.5(8) . . ?
 C011 C02T C020 119.8(6) . . ?
 C01Y C02U C030 120.3(8) . . ?
 C01C C02V C01H 119.9(6) . . ?
 C02Z C02W C02F 120.7(8) . . ?
 C030 C02X C034 122.5(7) . . ?
 C02K C02Y C02C 121.3(6) . . ?
 C02W C02Z C031 121.4(7) . . ?
 C02X C030 C02U 119.7(8) . . ?
 C02Z C031 C02A 119.3(8) . . ?
 C02M C032 C039 120.5(9) . . ?
 C02E C033 C03B 108.3(7) . . ?
 C03C C033 C02E 112.9(7) . . ?
 C03C C033 C03B 106.3(9) . . ?
 C03C C033 C03D 112.5(9) . . ?
 C03D C033 C02E 109.5(8) . . ?
 C03D C033 C03B 107.1(9) . . ?
 C02X C034 C02N 117.6(8) . . ?
 C02S C035 C039 120.3(8) . . ?
 C03A C038 Cl02 112.1(7) . . ?
 C035 C039 C032 119.3(8) . . ?
 C038 C03A Cl01 113.8(6) . . ?
 C03H C03F Cl03 109.0(9) . . ?
 C03F C03H Cl05 111.6(11) . . ?
 C028 C8 C01L 121.5(7) . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 -0.028 -0.006 0.500 1323 436 ' '

_platon_squeeze_void_probe_radius  1.20
_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  1.532
_oxdiff_exptl_absorpt_empirical_full_min  0.725
