data_inn-dn-349-b_mo_autored
_audit_creation_date               2024-04-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number       '2018/3'
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C33 H31 Cl O6'
_chemical_formula_sum              'C33 H31 Cl O6'
_chemical_formula_weight           559.03
_chemical_melting_point            ?
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'
 'O' 'O' 0.0106 0.0060 '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                     13.1225(2)
_cell_length_b                     13.2221(3)
_cell_length_c                     18.2905(4)
_cell_angle_alpha                  69.591(2)
_cell_angle_beta                   74.765(2)
_cell_angle_gamma                  78.908(2)
_cell_volume                       2851.92(11)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      30321
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        31.2670
_cell_measurement_theta_min        2.0710
_shelx_estimated_absorpt_T_max     0.977
_shelx_estimated_absorpt_T_min     0.971
_exptl_absorpt_coefficient_mu      0.178
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82755
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.302
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1176
_exptl_crystal_size_max            0.165
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.13
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0510
_diffrn_reflns_av_unetI/netI       0.0343
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              44656
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.000
_diffrn_reflns_theta_max           25.000
_diffrn_reflns_theta_min           2.181
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50   16.00    --  -20.00   0.00  36.00  270
  2  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  258
  3  ω    -75.50  19.00   0.50   16.00    --  -20.00 -72.00-180.00  189
  4  ω    -34.50  19.00   0.50   16.00    --  -20.00 -72.00-108.00  107
  5  ω    -44.00 -14.00   0.50   16.00    --  -20.00 -72.00 108.00   60
  6  ω    -22.00   8.00   0.50   16.00    --  -20.00  72.00 -36.00   60
  7  ω    -59.00  70.00   0.50   16.00    --  -20.00  72.00-108.00  258
  8  ω    -92.50  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  223
  9  ω    -59.00  10.50   0.50   16.00    --  -20.00  72.00-180.00  139
 10  ω    -94.00 -55.50   0.50   16.00    --  -20.00   0.00 -36.00   77
;
_diffrn_measurement_device         'abstract diffractometer'
_diffrn_measurement_device_type   
 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0562286000
_diffrn_orient_matrix_UB_12        0.0103110000
_diffrn_orient_matrix_UB_13        0.0087765000
_diffrn_orient_matrix_UB_21        -0.0040004000
_diffrn_orient_matrix_UB_22        -0.0554361000
_diffrn_orient_matrix_UB_23        0.0068326000
_diffrn_orient_matrix_UB_31        0.0003162000
_diffrn_orient_matrix_UB_32        -0.0117429000
_diffrn_orient_matrix_UB_33        0.0408601000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8531
_reflns_number_total               10045
_reflns_odcompleteness_completeness  92.02
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       31.12
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max           1.277
_refine_diff_density_min           -0.718
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       731
_refine_ls_number_reflns           10045
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0569
_refine_ls_R_factor_gt             0.0466
_refine_ls_restrained_S_all        1.081
_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)+(0.0536P)²+2.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1112
_refine_ls_wR_factor_ref           0.1192
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C00P(H00P), C01B(H01B), C01E(H01E), C00N(H00N), C01F(H01F), C017(H017)
3.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C01T(H01A,H01D), C020(H02A,H02B), C023(H02C,H02D), C00F(H00C,
 H00D), C01U(H01L,H01Q), C019(H01T,H01U)
3.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00Q(H00Q), C00R(H00R), C01C(H01C), C01M(H01M), C01O(H01O),
 C01P(H01P), C01R(H01R), C01W(H01W), C01X(H01X), C011(H011), C016(H016),
 C021(H021), C024(H024), C00T(H00T), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01N(H01N), C01S(H01S), C01V(H01V), C01Y(H01Y),
 C01Z(H01Z), C012(H012), C013(H013), C015(H015)
3.d Idealised Me refined as rotating group:
 C026(H02E,H02F,H02G), C027(H02H,H02I,H02J), C025(H02M,H02N,H02O), C3(H3A,H3B,
 H3C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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 1.38748(4) 0.46735(5) 0.05151(3) 0.03247(14) Uani 1 1 d . . . . .
 O00B O 0.98340(12) 0.23113(12) 0.21945(9) 0.0299(3) Uani 1 1 d . . . . .
 O00C O 0.69655(11) 0.48984(11) 0.17338(9) 0.0266(3) Uani 1 1 d . . . . .
 O00D O 0.87133(12) 0.70986(12) 0.05043(8) 0.0296(3) Uani 1 1 d . . . . .
 O003 O 0.79600(11) 0.67306(11) 0.28859(8) 0.0206(3) Uani 1 1 d . . . . .
 O007 O 0.69620(10) 0.31654(11) 0.25277(8) 0.0221(3) Uani 1 1 d . . . . .
 O008 O 0.88043(11) 0.29464(12) 0.12879(8) 0.0256(3) Uani 1 1 d . . . . .
 C00I C 0.74153(15) 0.40789(16) 0.21095(11) 0.0186(4) Uani 1 1 d . . . . .
 C00J C 0.77417(17) 0.86318(16) 0.27026(12) 0.0223(4) Uani 1 1 d . . . . .
 C00K C 0.83073(15) 0.58693(16) 0.26078(12) 0.0187(4) Uani 1 1 d . . . . .
 C00L C 1.08280(15) 0.44341(16) 0.07152(11) 0.0186(4) Uani 1 1 d . . . . .
 H00L H 1.043264 0.420875 0.045788 0.022 Uiso 1 1 calc R . . . .
 C00P C 0.82965(16) 0.77613(16) 0.23315(12) 0.0221(4) Uani 1 1 d . . . . .
 H00P H 0.906555 0.773849 0.226487 0.027 Uiso 1 1 calc R . . . .
 C00Q C 0.73139(17) 0.26849(16) 0.41393(12) 0.0223(4) Uani 1 1 d . . . . .
 H00Q H 0.678784 0.325381 0.400195 0.027 Uiso 1 1 calc R . . . .
 C00R C 0.66544(17) 0.86910(17) 0.30187(13) 0.0266(5) Uani 1 1 d . . . . .
 H00R H 0.626016 0.818247 0.301050 0.032 Uiso 1 1 calc R . . . .
 C00S C 0.91484(15) 0.29496(16) 0.19152(12) 0.0204(4) Uani 1 1 d . . . . .
 C00W C 1.03027(15) 0.48242(15) 0.13520(11) 0.0173(4) Uani 1 1 d . . . . .
 C00Y C 0.81482(16) 0.48271(16) 0.32619(11) 0.0205(4) Uani 1 1 d . . . . .
 H00A H 0.739158 0.476811 0.344514 0.025 Uiso 1 1 calc R . . . .
 H00B H 0.841188 0.484419 0.370516 0.025 Uiso 1 1 calc R . . . .
 C01A C 0.85292(16) 0.69941(17) 0.12181(12) 0.0222(4) Uani 1 1 d . . . . .
 C01B C 0.86952(15) 0.38072(15) 0.30349(11) 0.0181(4) Uani 1 1 d . . . . .
 H01B H 0.945569 0.379681 0.299767 0.022 Uiso 1 1 calc R . . . .
 C01C C 0.83218(18) 0.94046(17) 0.27083(12) 0.0267(5) Uani 1 1 d . . . . .
 H01C H 0.904929 0.937093 0.249616 0.032 Uiso 1 1 calc R . . . .
 C01D C 1.24993(15) 0.47109(17) 0.08465(12) 0.0230(4) Uani 1 1 d . . . . .
 C01E C 0.90898(15) 0.49596(15) 0.15659(11) 0.0172(4) Uani 1 1 d . . . . .
 H01E H 0.885438 0.509835 0.107025 0.021 Uiso 1 1 calc R . . . .
 C01M C 1.09163(16) 0.51369(17) 0.17356(12) 0.0223(4) Uani 1 1 d . . . . .
 H01M H 1.058517 0.538457 0.216736 0.027 Uiso 1 1 calc R . . . .
 C01O C 0.70446(19) 0.17536(18) 0.47741(12) 0.0280(5) Uani 1 1 d . . . . .
 H01O H 0.634628 0.171203 0.506114 0.034 Uiso 1 1 calc R . . . .
 C01P C 0.91205(18) 0.19031(17) 0.39276(13) 0.0270(5) Uani 1 1 d . . . . .
 H01P H 0.982513 0.194774 0.365543 0.032 Uiso 1 1 calc R . . . .
 C01Q C 0.86701(15) 0.59521(16) 0.18288(11) 0.0183(4) Uani 1 1 d . . . . .
 C01R C 0.61554(18) 0.95072(18) 0.33466(13) 0.0300(5) Uani 1 1 d . . . . .
 H01R H 0.542925 0.953948 0.356399 0.036 Uiso 1 1 calc R . . . .
 C01T C 0.80513(18) 0.79386(17) 0.15293(12) 0.0260(5) Uani 1 1 d . . . . .
 H01A H 0.728709 0.803454 0.157994 0.031 Uiso 1 1 calc R . . . .
 H01D H 0.832970 0.859680 0.114924 0.031 Uiso 1 1 calc R . . . .
 C01W C 0.78172(19) 1.02269(17) 0.30301(13) 0.0308(5) Uani 1 1 d . . . . .
 H01W H 0.820633 1.074538 0.302979 0.037 Uiso 1 1 calc R . . . .
 C01X C 0.6739(2) 1.02746(17) 0.33501(13) 0.0314(5) Uani 1 1 d . . . . .
 H01X H 0.640358 1.082243 0.356856 0.038 Uiso 1 1 calc R . . . .
 C010 C 0.83563(16) 0.27790(16) 0.37069(11) 0.0196(4) Uani 1 1 d . . . . .
 C011 C 1.20096(16) 0.50852(18) 0.14855(12) 0.0250(5) Uani 1 1 d . . . . .
 H011 H 1.241119 0.529991 0.174436 0.030 Uiso 1 1 calc R . . . .
 C014 C 0.85779(15) 0.39336(15) 0.21775(11) 0.0174(4) Uani 1 1 d . . . . .
 C016 C 1.19184(16) 0.43758(16) 0.04601(12) 0.0211(4) Uani 1 1 d . . . . .
 H016 H 1.225648 0.411560 0.003548 0.025 Uiso 1 1 calc R . . . .
 C020 C 0.58768(16) 0.31792(19) 0.24676(15) 0.0322(5) Uani 1 1 d . . . . .
 H02A H 0.549628 0.389365 0.243650 0.039 Uiso 1 1 calc R . . . .
 H02B H 0.551754 0.265732 0.294041 0.039 Uiso 1 1 calc R . . . .
 C021 C 0.7809(2) 0.08949(18) 0.49776(13) 0.0330(5) Uani 1 1 d . . . . .
 H021 H 0.763055 0.027279 0.540047 0.040 Uiso 1 1 calc R . . . .
 C023 C 0.9322(2) 0.20972(19) 0.09360(14) 0.0363(6) Uani 1 1 d . . . . .
 H02C H 0.917361 0.138760 0.131183 0.044 Uiso 1 1 calc R . . . .
 H02D H 1.008554 0.211921 0.078556 0.044 Uiso 1 1 calc R . . . .
 C024 C 0.8844(2) 0.09674(18) 0.45468(14) 0.0342(5) Uani 1 1 d . . . . .
 H024 H 0.936063 0.038349 0.467321 0.041 Uiso 1 1 calc R . . . .
 C026 C 0.5872(2) 0.2903(2) 0.17406(17) 0.0472(7) Uani 1 1 d . . . . .
 H02E H 0.619489 0.344193 0.127172 0.071 Uiso 1 1 calc GR . . . .
 H02F H 0.515249 0.288708 0.171839 0.071 Uiso 1 1 calc GR . . . .
 H02G H 0.626466 0.220430 0.176600 0.071 Uiso 1 1 calc GR . . . .
 C027 C 0.8871(2) 0.2321(3) 0.02070(17) 0.0541(8) Uani 1 1 d . . . . .
 H02H H 0.900645 0.303363 -0.015144 0.081 Uiso 1 1 calc GR . . . .
 H02I H 0.811782 0.228066 0.036729 0.081 Uiso 1 1 calc GR . . . .
 H02J H 0.920067 0.179127 -0.005726 0.081 Uiso 1 1 calc GR . . . .
 Cl02 Cl 0.45542(4) 0.34125(5) 0.51526(3) 0.03473(15) Uani 1 1 d . . . . .
 O00A O 0.42217(11) 0.75167(12) 0.26319(9) 0.0256(3) Uani 1 1 d . . . . .
 O00E O 0.09846(11) 0.84340(13) 0.17902(9) 0.0294(3) Uani 1 1 d . . . . .
 O004 O -0.04001(10) 0.82246(11) 0.43655(8) 0.0203(3) Uani 1 1 d . . . . .
 O005 O 0.01473(11) 0.54120(11) 0.38016(9) 0.0253(3) Uani 1 1 d . . . . .
 O006 O 0.36618(11) 0.68272(11) 0.18624(8) 0.0234(3) Uani 1 1 d . . . . .
 O009 O 0.26588(11) 0.88420(11) 0.12033(8) 0.0243(3) Uani 1 1 d . . . . .
 C00F C 0.10626(15) 0.89815(16) 0.33902(12) 0.0210(4) Uani 1 1 d . . . . .
 H00C H 0.104475 0.935642 0.376512 0.025 Uiso 1 1 calc R . . . .
 H00D H 0.070088 0.947430 0.297960 0.025 Uiso 1 1 calc R . . . .
 C00G C 0.04651(15) 0.80157(16) 0.38192(11) 0.0190(4) Uani 1 1 d . . . . .
 C00H C -0.00157(15) 0.62453(16) 0.39852(12) 0.0196(4) Uani 1 1 d . . . . .
 C00M C 0.07244(15) 0.70690(16) 0.36558(11) 0.0189(4) Uani 1 1 d . . . . .
 C00N C 0.22276(15) 0.87206(16) 0.29996(12) 0.0190(4) Uani 1 1 d . . . . .
 H00N H 0.261827 0.840172 0.343093 0.023 Uiso 1 1 calc R . . . .
 C00O C 0.27191(16) 0.97531(16) 0.24487(11) 0.0203(4) Uani 1 1 d . . . . .
 C00T C 0.29217(16) 0.50170(16) 0.34534(12) 0.0207(4) Uani 1 1 d . . . . .
 H00T H 0.278387 0.490738 0.301477 0.025 Uiso 1 1 calc R . . . .
 C00U C 0.24710(15) 0.59632(15) 0.36386(11) 0.0179(4) Uani 1 1 d . . . . .
 C00V C 0.37692(16) 0.44013(17) 0.45557(12) 0.0233(4) Uani 1 1 d . . . . .
 C00X C -0.18374(15) 0.76593(16) 0.54610(12) 0.0211(4) Uani 1 1 d . . . . .
 C00Z C 0.35284(16) 0.74114(15) 0.23567(11) 0.0200(4) Uani 1 1 d . . . . .
 C01F C 0.17654(15) 0.68195(16) 0.31228(11) 0.0186(4) Uani 1 1 d . . . . .
 H01F H 0.160515 0.648645 0.276980 0.022 Uiso 1 1 calc R . . . .
 C01G C -0.36500(17) 0.84134(18) 0.64004(14) 0.0288(5) Uani 1 1 d . . . . .
 H01G H -0.425315 0.867151 0.671347 0.035 Uiso 1 1 calc R . . . .
 C01H C 0.37787(16) 0.98477(17) 0.23956(12) 0.0239(4) Uani 1 1 d . . . . .
 H01H H 0.416568 0.930274 0.272929 0.029 Uiso 1 1 calc R . . . .
 C01I C -0.26863(16) 0.82626(16) 0.51241(13) 0.0238(4) Uani 1 1 d . . . . .
 H01I H -0.264678 0.841578 0.458170 0.029 Uiso 1 1 calc R . . . .
 C01J C 0.21526(17) 1.06148(17) 0.19671(13) 0.0260(5) Uani 1 1 d . . . . .
 H01J H 0.143545 1.058945 0.200918 0.031 Uiso 1 1 calc R . . . .
 C01K C -0.35922(17) 0.86379(17) 0.55918(13) 0.0272(5) Uani 1 1 d . . . . .
 H01K H -0.415894 0.903872 0.536384 0.033 Uiso 1 1 calc R . . . .
 C01L C 0.23491(15) 0.78418(15) 0.25720(11) 0.0184(4) Uani 1 1 d . . . . .
 C01N C -0.19108(17) 0.74300(18) 0.62736(13) 0.0263(5) Uani 1 1 d . . . . .
 H01N H -0.135044 0.702047 0.650584 0.032 Uiso 1 1 calc R . . . .
 C01S C -0.28165(17) 0.78091(19) 0.67408(13) 0.0304(5) Uani 1 1 d . . . . .
 H01S H -0.286001 0.765468 0.728388 0.036 Uiso 1 1 calc R . . . .
 C01U C 0.47500(17) 0.63482(18) 0.16382(13) 0.0279(5) Uani 1 1 d . . . . .
 H01L H 0.474054 0.572831 0.147336 0.034 Uiso 1 1 calc R . . . .
 H01Q H 0.508037 0.609484 0.209604 0.034 Uiso 1 1 calc R . . . .
 C01V C 0.42652(18) 1.07398(18) 0.18541(13) 0.0294(5) Uani 1 1 d . . . . .
 H01V H 0.497607 1.078204 0.182093 0.035 Uiso 1 1 calc R . . . .
 C01Y C 0.26373(19) 1.15082(18) 0.14272(13) 0.0321(5) Uani 1 1 d . . . . .
 H01Y H 0.224674 1.206986 0.110715 0.039 Uiso 1 1 calc R . . . .
 C01Z C 0.36963(19) 1.15674(18) 0.13629(13) 0.0321(5) Uani 1 1 d . . . . .
 H01Z H 0.402582 1.215908 0.099210 0.038 Uiso 1 1 calc R . . . .
 C012 C 0.26759(15) 0.60962(16) 0.43075(11) 0.0204(4) Uani 1 1 d . . . . .
 H012 H 0.236441 0.671209 0.445173 0.025 Uiso 1 1 calc R . . . .
 C013 C 0.35691(16) 0.42366(16) 0.39057(12) 0.0231(4) Uani 1 1 d . . . . .
 H013 H 0.386560 0.360905 0.377328 0.028 Uiso 1 1 calc R . . . .
 C015 C 0.33327(16) 0.53311(17) 0.47605(12) 0.0230(4) Uani 1 1 d . . . . .
 H015 H 0.347952 0.543893 0.519674 0.028 Uiso 1 1 calc R . . . .
 C017 C -0.08512(15) 0.72574(16) 0.49544(12) 0.0202(4) Uani 1 1 d . . . . .
 H017 H -0.034302 0.686177 0.529373 0.024 Uiso 1 1 calc R . . . .
 C018 C 0.19013(16) 0.83830(16) 0.18161(12) 0.0208(4) Uani 1 1 d . . . . .
 C019 C -0.10362(15) 0.65220(16) 0.45355(12) 0.0211(4) Uani 1 1 d . . . . .
 H01T H -0.157770 0.688244 0.422814 0.025 Uiso 1 1 calc R . . . .
 H01U H -0.128778 0.585972 0.492925 0.025 Uiso 1 1 calc R . . . .
 C022 C 0.23628(19) 0.9493(2) 0.04495(13) 0.0314(5) Uani 1 1 d . . . . .
 H02K H 0.203(2) 1.021(2) 0.0490(15) 0.038 Uiso 1 1 d R . . . .
 H02L H 0.183(2) 0.911(2) 0.0359(15) 0.038 Uiso 1 1 d R . . . .
 C025 C 0.53892(19) 0.7168(2) 0.09658(15) 0.0443(7) Uani 1 1 d . . . . .
 H02M H 0.506788 0.741037 0.051010 0.066 Uiso 1 1 calc GR . . . .
 H02N H 0.610104 0.684006 0.082704 0.066 Uiso 1 1 calc GR . . . .
 H02O H 0.540601 0.777726 0.113172 0.066 Uiso 1 1 calc GR . . . .
 C3 C 0.3348(3) 0.9569(3) -0.0173(2) 0.0824(11) Uani 1 1 d . U . . .
 H3A H 0.380771 0.998504 -0.009146 0.124 Uiso 1 1 calc GR . . . .
 H3B H 0.317713 0.991735 -0.068866 0.124 Uiso 1 1 calc GR . . . .
 H3C H 0.369984 0.885254 -0.014276 0.124 Uiso 1 1 calc GR . . . .


_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 C01D 1.743(2) . ?
 O00B C00S 1.196(2) . ?
 O00C C00I 1.201(2) . ?
 O00D C01A 1.226(2) . ?
 O003 C00K 1.359(2) . ?
 O003 C00P 1.454(2) . ?
 O007 C00I 1.338(2) . ?
 O007 C020 1.453(2) . ?
 O008 C00S 1.340(2) . ?
 O008 C023 1.455(2) . ?
 C00I C014 1.533(3) . ?
 C00J C00P 1.509(3) . ?
 C00J C00R 1.390(3) . ?
 C00J C01C 1.391(3) . ?
 C00K C00Y 1.484(3) . ?
 C00K C01Q 1.350(3) . ?
 C00L C00W 1.399(3) . ?
 C00L C016 1.379(3) . ?
 C00P C01T 1.514(3) . ?
 C00Q C01O 1.394(3) . ?
 C00Q C010 1.393(3) . ?
 C00R C01R 1.388(3) . ?
 C00S C014 1.535(3) . ?
 C00W C01E 1.526(3) . ?
 C00W C01M 1.392(3) . ?
 C00Y C01B 1.539(3) . ?
 C01A C01Q 1.455(3) . ?
 C01A C01T 1.511(3) . ?
 C01B C010 1.529(3) . ?
 C01B C014 1.564(3) . ?
 C01C C01W 1.390(3) . ?
 C01D C011 1.382(3) . ?
 C01D C016 1.381(3) . ?
 C01E C01Q 1.510(3) . ?
 C01E C014 1.562(3) . ?
 C01M C011 1.383(3) . ?
 C01O C021 1.377(3) . ?
 C01P C010 1.396(3) . ?
 C01P C024 1.387(3) . ?
 C01R C01X 1.387(3) . ?
 C01W C01X 1.380(3) . ?
 C020 C026 1.498(4) . ?
 C021 C024 1.382(3) . ?
 C023 C027 1.513(4) . ?
 Cl02 C00V 1.743(2) . ?
 O00A C00Z 1.199(2) . ?
 O00E C018 1.204(2) . ?
 O004 C00G 1.356(2) . ?
 O004 C017 1.463(2) . ?
 O005 C00H 1.226(2) . ?
 O006 C00Z 1.340(2) . ?
 O006 C01U 1.461(2) . ?
 O009 C018 1.336(2) . ?
 O009 C022 1.455(3) . ?
 C00F C00G 1.491(3) . ?
 C00F C00N 1.537(3) . ?
 C00G C00M 1.347(3) . ?
 C00H C00M 1.461(3) . ?
 C00H C019 1.517(3) . ?
 C00M C01F 1.509(3) . ?
 C00N C00O 1.527(3) . ?
 C00N C01L 1.576(3) . ?
 C00O C01H 1.395(3) . ?
 C00O C01J 1.395(3) . ?
 C00T C00U 1.391(3) . ?
 C00T C013 1.381(3) . ?
 C00U C01F 1.530(3) . ?
 C00U C012 1.393(3) . ?
 C00V C013 1.377(3) . ?
 C00V C015 1.385(3) . ?
 C00X C01I 1.390(3) . ?
 C00X C01N 1.390(3) . ?
 C00X C017 1.505(3) . ?
 C00Z C01L 1.540(3) . ?
 C01F C01L 1.572(3) . ?
 C01G C01K 1.387(3) . ?
 C01G C01S 1.377(3) . ?
 C01H C01V 1.387(3) . ?
 C01I C01K 1.388(3) . ?
 C01J C01Y 1.386(3) . ?
 C01L C018 1.531(3) . ?
 C01N C01S 1.389(3) . ?
 C01U C025 1.507(3) . ?
 C01V C01Z 1.384(3) . ?
 C01Y C01Z 1.379(3) . ?
 C012 C015 1.381(3) . ?
 C017 C019 1.516(3) . ?
 C022 C3 1.474(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
 C00K O003 C00P 114.91(14) . . ?
 C00I O007 C020 115.99(15) . . ?
 C00S O008 C023 116.01(17) . . ?
 O00C C00I O007 124.17(18) . . ?
 O00C C00I C014 125.00(18) . . ?
 O007 C00I C014 110.82(16) . . ?
 C00R C00J C00P 120.99(18) . . ?
 C00R C00J C01C 119.48(19) . . ?
 C01C C00J C00P 119.51(19) . . ?
 O003 C00K C00Y 111.26(16) . . ?
 C01Q C00K O003 124.32(18) . . ?
 C01Q C00K C00Y 124.21(17) . . ?
 C016 C00L C00W 121.55(18) . . ?
 O003 C00P C00J 107.35(15) . . ?
 O003 C00P C01T 109.55(16) . . ?
 C00J C00P C01T 113.37(17) . . ?
 C010 C00Q C01O 121.2(2) . . ?
 C01R C00R C00J 120.2(2) . . ?
 O00B C00S O008 124.62(18) . . ?
 O00B C00S C014 125.89(18) . . ?
 O008 C00S C014 109.39(16) . . ?
 C00L C00W C01E 119.39(17) . . ?
 C01M C00W C00L 117.98(17) . . ?
 C01M C00W C01E 122.51(17) . . ?
 C00K C00Y C01B 114.89(16) . . ?
 O00D C01A C01Q 123.11(18) . . ?
 O00D C01A C01T 121.59(18) . . ?
 C01Q C01A C01T 115.12(17) . . ?
 C00Y C01B C014 109.73(15) . . ?
 C010 C01B C00Y 110.68(15) . . ?
 C010 C01B C014 117.72(15) . . ?
 C01W C01C C00J 120.2(2) . . ?
 C011 C01D Cl01 119.40(16) . . ?
 C016 C01D Cl01 119.34(15) . . ?
 C016 C01D C011 121.26(18) . . ?
 C00W C01E C014 114.90(15) . . ?
 C01Q C01E C00W 111.12(15) . . ?
 C01Q C01E C014 111.40(15) . . ?
 C011 C01M C00W 121.11(18) . . ?
 C021 C01O C00Q 120.2(2) . . ?
 C024 C01P C010 121.0(2) . . ?
 C00K C01Q C01A 119.88(17) . . ?
 C00K C01Q C01E 121.41(18) . . ?
 C01A C01Q C01E 118.20(17) . . ?
 C01X C01R C00R 120.0(2) . . ?
 C01A C01T C00P 111.68(17) . . ?
 C01X C01W C01C 120.0(2) . . ?
 C01W C01X C01R 120.1(2) . . ?
 C00Q C010 C01B 122.86(18) . . ?
 C00Q C010 C01P 117.61(19) . . ?
 C01P C010 C01B 119.48(18) . . ?
 C01D C011 C01M 119.27(19) . . ?
 C00I C014 C00S 108.10(15) . . ?
 C00I C014 C01B 112.80(15) . . ?
 C00I C014 C01E 107.14(15) . . ?
 C00S C014 C01B 111.43(16) . . ?
 C00S C014 C01E 107.54(15) . . ?
 C01E C014 C01B 109.62(15) . . ?
 C00L C016 C01D 118.82(18) . . ?
 O007 C020 C026 110.21(19) . . ?
 C01O C021 C024 119.3(2) . . ?
 O008 C023 C027 106.0(2) . . ?
 C021 C024 C01P 120.6(2) . . ?
 C00G O004 C017 114.54(14) . . ?
 C00Z O006 C01U 115.04(16) . . ?
 C018 O009 C022 118.47(17) . . ?
 C00G C00F C00N 114.66(16) . . ?
 O004 C00G C00F 111.75(16) . . ?
 C00M C00G O004 124.14(18) . . ?
 C00M C00G C00F 124.03(17) . . ?
 O005 C00H C00M 122.67(18) . . ?
 O005 C00H C019 121.94(18) . . ?
 C00M C00H C019 115.29(16) . . ?
 C00G C00M C00H 120.40(17) . . ?
 C00G C00M C01F 122.22(18) . . ?
 C00H C00M C01F 117.37(16) . . ?
 C00F C00N C01L 111.57(15) . . ?
 C00O C00N C00F 111.21(16) . . ?
 C00O C00N C01L 112.88(15) . . ?
 C01H C00O C00N 120.19(18) . . ?
 C01J C00O C00N 122.27(18) . . ?
 C01J C00O C01H 117.51(19) . . ?
 C013 C00T C00U 121.55(18) . . ?
 C00T C00U C01F 120.47(17) . . ?
 C00T C00U C012 117.95(18) . . ?
 C012 C00U C01F 121.58(17) . . ?
 C013 C00V Cl02 119.95(16) . . ?
 C013 C00V C015 121.13(19) . . ?
 C015 C00V Cl02 118.90(16) . . ?
 C01I C00X C017 120.57(18) . . ?
 C01N C00X C01I 119.14(19) . . ?
 C01N C00X C017 120.29(19) . . ?
 O00A C00Z O006 124.31(18) . . ?
 O00A C00Z C01L 125.17(18) . . ?
 O006 C00Z C01L 110.34(16) . . ?
 C00M C01F C00U 108.71(16) . . ?
 C00M C01F C01L 114.61(16) . . ?
 C00U C01F C01L 112.25(15) . . ?
 C01S C01G C01K 120.2(2) . . ?
 C01V C01H C00O 121.2(2) . . ?
 C01K C01I C00X 120.5(2) . . ?
 C01Y C01J C00O 121.3(2) . . ?
 C01G C01K C01I 119.8(2) . . ?
 C00Z C01L C00N 110.07(15) . . ?
 C00Z C01L C01F 105.74(15) . . ?
 C01F C01L C00N 112.55(15) . . ?
 C018 C01L C00N 107.79(15) . . ?
 C018 C01L C00Z 110.36(15) . . ?
 C018 C01L C01F 110.34(16) . . ?
 C01S C01N C00X 120.4(2) . . ?
 C01G C01S C01N 120.1(2) . . ?
 O006 C01U C025 110.64(17) . . ?
 C01Z C01V C01H 120.2(2) . . ?
 C01Z C01Y C01J 120.2(2) . . ?
 C01Y C01Z C01V 119.5(2) . . ?
 C015 C012 C00U 121.28(18) . . ?
 C00V C013 C00T 119.03(18) . . ?
 C012 C015 C00V 119.05(18) . . ?
 O004 C017 C00X 106.31(15) . . ?
 O004 C017 C019 110.01(15) . . ?
 C00X C017 C019 114.60(16) . . ?
 O00E C018 O009 125.04(19) . . ?
 O00E C018 C01L 124.62(18) . . ?
 O009 C018 C01L 110.23(16) . . ?
 C017 C019 C00H 110.41(16) . . ?
 O009 C022 C3 106.7(2) . . ?

_smtbx_masks_special_details       ?
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 0.000 0.000 0.000 30.4 1.4 ?
 2 0.325 0.700 0.041 8.8 1.0 ?
 3 0.428 0.428 0.668 16.5 1.6 ?
 4 0.572 0.572 0.332 16.5 1.6 ?
 5 0.675 0.300 0.959 8.8 1.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.412
_oxdiff_exptl_absorpt_empirical_full_min  0.851
