#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:10:09 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/76/7157642.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_7157642
loop_
_publ_author_name
'Tanaka, Kenta'
'Asada, Yosuke'
'Hoshino, Yujiro'
'Honda, Kiyoshi'
_publ_section_title
;
 Visible-light-induced [4 + 2] cycloaddition of pentafulvenes by organic
 photoredox catalysis.
;
_journal_issue                   40
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8074
_journal_page_last               8078
_journal_paper_doi               10.1039/d0ob01151g
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C33 H24 Cl2 O4, C3.5 H4'
_chemical_formula_sum            'C36.5 H28 Cl2 O4'
_chemical_formula_weight         601.49
_chemical_name_systematic
(5aR*,8aS*,9R*)-8-(Bis(4-chlorophenyl)methylene)-9-(4-methoxyphenyl)-5a,8,8a,9-tetrahydrocyclopenta[b][1,3]dioxolo[4,5-g]chromene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   59.6625(8)
_cell_length_b                   17.3644(2)
_cell_length_c                   11.02420(10)
_cell_measurement_reflns_used    12230
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.7010
_cell_measurement_theta_min      4.7890
_cell_volume                     11421.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -25.00   0.50    1.21    --    0.00 -47.00  -6.00   50
  2  ω     19.00  44.00   0.50    1.21    --    0.00  47.00 142.00   50
  3  ω     38.00  63.00   0.50    4.86    --   91.80 -47.00  -6.00   50
  4  ω    153.00 179.00   0.50    4.86    --   91.80  47.00 142.00   52
  5  ω    -34.00  13.00   0.50    1.21    --    0.00 -19.00-150.00   94
  6  ω    -88.00 -58.00   0.50    1.21    --    0.00 -19.00-150.00   60
  7  ω     33.00  72.00   0.50    4.86    --   91.80 -82.00 -90.00   78
  8  ω      2.00 107.00   0.50    4.86    --   91.80 -15.00   0.00  210
  9  ω    104.00 180.00   0.50    4.86    --   91.80  61.00 120.00  152
 10  ω     10.00 103.00   0.50    4.86    --   91.80 -30.00-180.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0139548000
_diffrn_orient_matrix_UB_12      0.0193876000
_diffrn_orient_matrix_UB_13      -0.1134724000
_diffrn_orient_matrix_UB_21      0.0196486000
_diffrn_orient_matrix_UB_22      0.0478062000
_diffrn_orient_matrix_UB_23      -0.0505798000
_diffrn_orient_matrix_UB_31      0.0092676000
_diffrn_orient_matrix_UB_32      -0.0721778000
_diffrn_orient_matrix_UB_33      -0.0639932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10848
_diffrn_reflns_point_group_measured_fraction_full 0.813
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.369
_diffrn_reflns_theta_min         4.809
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0310
_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)+(0.0422P)²+12.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.523
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.562
_reflns_number_gt                4344
_reflns_number_total             4449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01151g2.cif
_cod_data_source_block           exp_590
_cod_depositor_comments
'Adding full bibliography for 7157642--7157643.cif.'
_cod_original_formula_sum        'C36.50 H28 Cl2 O4'
_cod_database_code               7157642
_shelx_shelxl_version_number     2017/1
_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   0.647
_shelx_estimated_absorpt_t_min   0.647
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Others
 Fixed Sof: H01F(0.5) H01G(0.5) H01H(0.5)
3.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00U(H00U), C010(H010)
3.b Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C015(H015)
3.d Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C018(H01F,H01G,H01H)
;
_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 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.38244(2) 0.47011(5) 0.11458(7) 0.03975(19) Uani 1 1 d . . . . .
Cl02 Cl 0.31623(2) 0.88522(4) 0.68500(8) 0.03944(19) Uani 1 1 d . . . . .
O003 O 0.31796(3) 0.34085(11) 0.83025(18) 0.0276(4) Uani 1 1 d . . . . .
O004 O 0.30075(4) 0.12044(11) 0.4882(2) 0.0364(5) Uani 1 1 d . . . . .
O005 O 0.24470(3) 0.58625(12) 0.5769(2) 0.0362(5) Uani 1 1 d . . . . .
O006 O 0.29693(4) 0.08662(11) 0.6906(2) 0.0367(5) Uani 1 1 d . . . . .
C007 C 0.34513(4) 0.55804(15) 0.6017(3) 0.0218(5) Uani 1 1 d . . . . .
C008 C 0.30541(5) 0.18322(16) 0.5613(3) 0.0285(6) Uani 1 1 d . . . . .
C009 C 0.26356(5) 0.54121(15) 0.5736(3) 0.0288(6) Uani 1 1 d . . . . .
C00A C 0.33807(4) 0.63961(14) 0.6168(3) 0.0221(5) Uani 1 1 d . . . . .
C00B C 0.34459(4) 0.56194(15) 0.3748(3) 0.0251(6) Uani 1 1 d . . . . .
H00B H 0.331948 0.595070 0.379355 0.030 Uiso 1 1 calc R . . . .
C00C C 0.34174(4) 0.50647(15) 0.6921(3) 0.0230(5) Uani 1 1 d . . . . .
C00D C 0.35287(5) 0.54121(16) 0.2620(3) 0.0285(6) Uani 1 1 d . . . . .
H00D H 0.345768 0.558717 0.189924 0.034 Uiso 1 1 calc R . . . .
C00E C 0.31179(5) 0.25625(16) 0.5263(3) 0.0266(6) Uani 1 1 d . . . . .
H00E H 0.313231 0.269657 0.443119 0.032 Uiso 1 1 calc R . . . .
C00F C 0.28746(5) 0.45618(16) 0.6882(3) 0.0276(6) Uani 1 1 d . . . . .
H00F H 0.290901 0.431211 0.762569 0.033 Uiso 1 1 calc R . . . .
C00G C 0.35435(4) 0.53540(14) 0.4818(3) 0.0215(5) Uani 1 1 d . . . . .
C00H C 0.33678(5) 0.52421(16) 0.8184(3) 0.0263(6) Uani 1 1 d . . . . .
H00H H 0.335210 0.575016 0.849243 0.032 Uiso 1 1 calc R . . . .
C00I C 0.34495(5) 0.77694(15) 0.5994(3) 0.0269(6) Uani 1 1 d . . . . .
H00I H 0.354399 0.818475 0.576345 0.032 Uiso 1 1 calc R . . . .
C00J C 0.31441(4) 0.28773(16) 0.7391(3) 0.0256(6) Uani 1 1 d . . . . .
C00K C 0.31704(5) 0.65607(16) 0.6664(3) 0.0268(6) Uani 1 1 d . . . . .
H00K H 0.307310 0.615007 0.688063 0.032 Uiso 1 1 calc R . . . .
C00L C 0.27703(5) 0.53084(15) 0.4723(3) 0.0279(6) Uani 1 1 d . . . . .
H00L H 0.273606 0.556254 0.398242 0.033 Uiso 1 1 calc R . . . .
C00M C 0.37160(5) 0.49471(16) 0.2560(3) 0.0280(6) Uani 1 1 d . . . . .
C00N C 0.29571(5) 0.48243(15) 0.4807(3) 0.0259(6) Uani 1 1 d . . . . .
H00N H 0.304850 0.475177 0.411018 0.031 Uiso 1 1 calc R . . . .
C00O C 0.34078(4) 0.41886(14) 0.6795(3) 0.0227(5) Uani 1 1 d . . . . .
H00O H 0.355569 0.400047 0.648708 0.027 Uiso 1 1 calc R . . . .
C00P C 0.35148(5) 0.70154(15) 0.5801(3) 0.0242(6) Uani 1 1 d . . . . .
H00P H 0.365383 0.691516 0.541196 0.029 Uiso 1 1 calc R . . . .
C00Q C 0.33471(5) 0.46094(16) 0.8856(3) 0.0282(6) Uani 1 1 d . . . . .
H00Q H 0.331829 0.461247 0.970363 0.034 Uiso 1 1 calc R . . . .
C00R C 0.30135(4) 0.44463(15) 0.5874(3) 0.0235(5) Uani 1 1 d . . . . .
C00S C 0.31603(4) 0.30965(15) 0.6181(3) 0.0236(6) Uani 1 1 d . . . . .
C00T C 0.30325(4) 0.16289(15) 0.6817(3) 0.0292(6) Uani 1 1 d . . . . .
C00U C 0.33744(5) 0.38931(15) 0.8118(3) 0.0255(6) Uani 1 1 d . . . . .
H00U H 0.351201 0.361228 0.838767 0.031 Uiso 1 1 calc R . . . .
C00V C 0.32430(5) 0.79063(15) 0.6530(3) 0.0278(6) Uani 1 1 d . . . . .
C00W C 0.26874(5) 0.50353(16) 0.6813(3) 0.0298(6) Uani 1 1 d . . . . .
H00W H 0.259436 0.510184 0.750419 0.036 Uiso 1 1 calc R . . . .
C00X C 0.31021(5) 0.73155(16) 0.6845(3) 0.0284(6) Uani 1 1 d . . . . .
H00X H 0.295900 0.742209 0.718401 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.38191(5) 0.46775(15) 0.3599(3) 0.0274(6) Uani 1 1 d . . . . .
H00Y H 0.394756 0.435599 0.354530 0.033 Uiso 1 1 calc R . . . .
C00Z C 0.37323(4) 0.48831(15) 0.4725(3) 0.0240(6) Uani 1 1 d . . . . .
H00Z H 0.380271 0.469990 0.544180 0.029 Uiso 1 1 calc R . . . .
C010 C 0.32209(4) 0.39260(15) 0.5905(3) 0.0235(5) Uani 1 1 d . . . . .
H010 H 0.328734 0.393370 0.507257 0.028 Uiso 1 1 calc R . . . .
C011 C 0.30782(5) 0.21292(16) 0.7751(3) 0.0294(6) Uani 1 1 d . . . . .
H011 H 0.306641 0.198300 0.857935 0.035 Uiso 1 1 calc R . . . .
C012 C 0.250000 0.250000 0.2830(5) 0.0488(13) Uani 1 2 d S T P . .
H012 H 0.250001 0.249998 0.196810 0.059 Uiso 1 2 calc RS T P . .
C013 C 0.25749(6) 0.3133(2) 0.3452(4) 0.0477(9) Uani 1 1 d . . . . .
H013 H 0.262657 0.357171 0.301908 0.057 Uiso 1 1 calc R . . . .
C014 C 0.250000 0.250000 0.5361(5) 0.0393(11) Uani 1 2 d S T P . .
C015 C 0.25756(5) 0.31359(19) 0.4698(4) 0.0424(8) Uani 1 1 d . . . . .
H015 H 0.262838 0.357802 0.511734 0.051 Uiso 1 1 calc R . . . .
C016 C 0.29019(6) 0.06713(17) 0.5683(4) 0.0392(8) Uani 1 1 d . . . . .
H01A H 0.294869 0.013896 0.548553 0.047 Uiso 1 1 calc R . . . .
H01B H 0.273691 0.070562 0.560358 0.047 Uiso 1 1 calc R . . . .
C017 C 0.24015(6) 0.6327(2) 0.4741(3) 0.0457(9) Uani 1 1 d . . . . .
H01C H 0.237449 0.599705 0.403510 0.069 Uiso 1 1 calc GR . . . .
H01D H 0.253008 0.666320 0.458039 0.069 Uiso 1 1 calc GR . . . .
H01E H 0.226837 0.664288 0.489684 0.069 Uiso 1 1 calc GR . . . .
C018 C 0.250000 0.250000 0.6715(6) 0.0695(19) Uani 1 2 d S T P . .
H01F H 0.264590 0.267840 0.701113 0.104 Uiso 0.5 1 calc GR . . A -1
H01G H 0.247202 0.197666 0.701113 0.104 Uiso 0.5 1 calc GR . . A -1
H01H H 0.238208 0.284494 0.701113 0.104 Uiso 0.5 1 calc GR . . A -1
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'
H H 0.0000 0.0000 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00J O003 C00U 114.1(2) . . ?
C008 O004 C016 103.9(3) . . ?
C009 O005 C017 117.4(3) . . ?
C00T O006 C016 103.6(2) . . ?
C00C C007 C00A 120.3(3) . . ?
C00C C007 C00G 122.4(2) . . ?
C00G C007 C00A 117.2(2) . . ?
C00E C008 O004 128.1(3) . . ?
C00E C008 C00T 122.0(3) . . ?
C00T C008 O004 109.9(3) . . ?
O005 C009 C00L 124.8(3) . . ?
O005 C009 C00W 115.4(3) . . ?
C00L C009 C00W 119.8(3) . . ?
C00K C00A C007 119.5(2) . . ?
C00K C00A C00P 118.0(2) . . ?
C00P C00A C007 122.5(2) . . ?
C00D C00B H00B 119.2 . . ?
C00D C00B C00G 121.7(2) . . ?
C00G C00B H00B 119.2 . . ?
C007 C00C C00H 126.4(3) . . ?
C007 C00C C00O 126.6(3) . . ?
C00H C00C C00O 106.9(2) . . ?
C00B C00D H00D 120.6 . . ?
C00M C00D C00B 118.9(3) . . ?
C00M C00D H00D 120.6 . . ?
C008 C00E H00E 121.4 . . ?
C008 C00E C00S 117.3(3) . . ?
C00S C00E H00E 121.4 . . ?
C00R C00F H00F 119.4 . . ?
C00W C00F H00F 119.4 . . ?
C00W C00F C00R 121.1(3) . . ?
C00B C00G C007 120.7(2) . . ?
C00B C00G C00Z 117.9(3) . . ?
C00Z C00G C007 121.3(3) . . ?
C00C C00H H00H 123.9 . . ?
C00Q C00H C00C 112.1(3) . . ?
C00Q C00H H00H 123.9 . . ?
C00P C00I H00I 120.7 . . ?
C00P C00I C00V 118.6(3) . . ?
C00V C00I H00I 120.7 . . ?
O003 C00J C00S 120.3(2) . . ?
O003 C00J C011 116.8(3) . . ?
C00S C00J C011 122.7(3) . . ?
C00A C00K H00K 119.6 . . ?
C00X C00K C00A 120.9(3) . . ?
C00X C00K H00K 119.6 . . ?
C009 C00L H00L 120.5 . . ?
C009 C00L C00N 119.1(3) . . ?
C00N C00L H00L 120.5 . . ?
C00D C00M Cl01 119.1(2) . . ?
C00D C00M C00Y 121.2(3) . . ?
C00Y C00M Cl01 119.6(2) . . ?
C00L C00N H00N 118.9 . . ?
C00R C00N C00L 122.2(3) . . ?
C00R C00N H00N 118.9 . . ?
C00C C00O H00O 108.8 . . ?
C00C C00O C00U 104.3(2) . . ?
C00C C00O C010 112.1(2) . . ?
C00U C00O H00O 108.8 . . ?
C010 C00O H00O 108.8 . . ?
C010 C00O C00U 113.7(2) . . ?
C00A C00P H00P 119.3 . . ?
C00I C00P C00A 121.5(3) . . ?
C00I C00P H00P 119.3 . . ?
C00H C00Q H00Q 124.0 . . ?
C00H C00Q C00U 111.9(3) . . ?
C00U C00Q H00Q 124.0 . . ?
C00F C00R C010 123.0(3) . . ?
C00N C00R C00F 117.5(2) . . ?
C00N C00R C010 119.6(3) . . ?
C00E C00S C010 121.9(3) . . ?
C00J C00S C00E 120.1(2) . . ?
C00J C00S C010 118.0(3) . . ?
C008 C00T O006 109.8(3) . . ?
C011 C00T O006 127.4(3) . . ?
C011 C00T C008 122.7(3) . . ?
O003 C00U C00O 115.2(2) . . ?
O003 C00U C00Q 108.6(2) . . ?
O003 C00U H00U 109.5 . . ?
C00O C00U H00U 109.5 . . ?
C00Q C00U C00O 104.4(2) . . ?
C00Q C00U H00U 109.5 . . ?
C00I C00V Cl02 119.5(2) . . ?
C00X C00V Cl02 118.9(2) . . ?
C00X C00V C00I 121.6(2) . . ?
C009 C00W H00W 119.9 . . ?
C00F C00W C009 120.3(3) . . ?
C00F C00W H00W 119.9 . . ?
C00K C00X H00X 120.3 . . ?
C00V C00X C00K 119.4(3) . . ?
C00V C00X H00X 120.3 . . ?
C00M C00Y H00Y 120.4 . . ?
C00M C00Y C00Z 119.1(2) . . ?
C00Z C00Y H00Y 120.4 . . ?
C00G C00Z H00Z 119.4 . . ?
C00Y C00Z C00G 121.1(3) . . ?
C00Y C00Z H00Z 119.4 . . ?
C00O C010 H010 106.9 . . ?
C00R C010 C00O 114.9(2) . . ?
C00R C010 H010 106.9 . . ?
C00S C010 C00O 108.9(2) . . ?
C00S C010 C00R 111.8(2) . . ?
C00S C010 H010 106.9 . . ?
C00J C011 H011 122.4 . . ?
C00T C011 C00J 115.1(3) . . ?
C00T C011 H011 122.4 . . ?
C013 C012 H012 120.0 14 . ?
C013 C012 H012 120.0 . . ?
C013 C012 C013 120.0(6) . 14 ?
C012 C013 H013 119.9 . . ?
C012 C013 C015 120.3(4) . . ?
C015 C013 H013 119.9 . . ?
C015 C014 C015 117.0(5) . 14 ?
C015 C014 C018 121.5(2) . . ?
C015 C014 C018 121.5(2) 14 . ?
C013 C015 C014 121.2(4) . . ?
C013 C015 H015 119.4 . . ?
C014 C015 H015 119.4 . . ?
O004 C016 O006 107.6(2) . . ?
O004 C016 H01A 110.2 . . ?
O004 C016 H01B 110.2 . . ?
O006 C016 H01A 110.2 . . ?
O006 C016 H01B 110.2 . . ?
H01A C016 H01B 108.5 . . ?
O005 C017 H01C 109.5 . . ?
O005 C017 H01D 109.5 . . ?
O005 C017 H01E 109.5 . . ?
H01C C017 H01D 109.5 . . ?
H01C C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C014 C018 H01F 109.5 . . ?
C014 C018 H01G 109.5 . . ?
C014 C018 H01H 109.5 . . ?
H01F C018 H01G 109.5 . . ?
H01F C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
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 C00M 1.741(3) . ?
Cl02 C00V 1.748(3) . ?
O003 C00J 1.381(4) . ?
O003 C00U 1.449(3) . ?
O004 C008 1.384(4) . ?
O004 C016 1.426(4) . ?
O005 C009 1.371(3) . ?
O005 C017 1.418(4) . ?
O006 C00T 1.380(3) . ?
O006 C016 1.446(5) . ?
C007 C00A 1.487(3) . ?
C007 C00C 1.355(4) . ?
C007 C00G 1.484(4) . ?
C008 C00E 1.379(4) . ?
C008 C00T 1.379(5) . ?
C009 C00L 1.388(4) . ?
C009 C00W 1.390(4) . ?
C00A C00K 1.398(4) . ?
C00A C00P 1.400(4) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.386(4) . ?
C00B C00G 1.394(4) . ?
C00C C00H 1.456(4) . ?
C00C C00O 1.529(4) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.381(4) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.396(4) . ?
C00F H00F 0.9500 . ?
C00F C00R 1.401(4) . ?
C00F C00W 1.389(4) . ?
C00G C00Z 1.396(4) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.331(4) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.382(4) . ?
C00I C00V 1.387(4) . ?
C00J C00S 1.390(4) . ?
C00J C011 1.414(4) . ?
C00K H00K 0.9500 . ?
C00K C00X 1.387(4) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.399(4) . ?
C00M C00Y 1.382(4) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.389(4) . ?
C00O H00O 1.0000 . ?
C00O C00U 1.559(4) . ?
C00O C010 1.554(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00U 1.495(4) . ?
C00R C010 1.533(4) . ?
C00S C010 1.516(4) . ?
C00T C011 1.375(5) . ?
C00U H00U 1.0000 . ?
C00V C00X 1.371(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.392(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 1.0000 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.370(5) 14 ?
C012 C013 1.370(5) . ?
C013 H013 0.9500 . ?
C013 C015 1.374(6) . ?
C014 C015 1.399(5) . ?
C014 C015 1.399(5) 14 ?
C014 C018 1.493(8) . ?
C015 H015 0.9500 . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
C017 H01C 0.9800 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
