#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:16:58 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/60/1556018.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_1556018
loop_
_publ_author_name
'Infante, Rebeca'
'Martin-Alvarez, Jose M'
'Andrés, Celia'
'Nieto, Javier'
_publ_section_title
;
 Dimethylzinc-Mediated Addition of Phenylacetylene to α-Diketones
 Catalyzed by Chiral Perhydro-1,3-benzoxazines.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1516
_journal_page_last               1519
_journal_paper_doi               10.1021/acs.orglett.7b00252
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H17 Cl O3'
_chemical_formula_sum            'C23 H17 Cl O3'
_chemical_formula_weight         376.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.687(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5553(12)
_cell_length_b                   9.5675(3)
_cell_length_c                   22.2196(14)
_cell_measurement_reflns_used    4507
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.3610
_cell_measurement_theta_min      2.3890
_cell_volume                     3937.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  50.00   1.00   85.67    --    9.78 -99.00   0.00   70
  2  ω    -78.00  96.00   1.00   85.67    --    9.78   0.00  30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0049152000
_diffrn_orient_matrix_UB_12      -0.0201723000
_diffrn_orient_matrix_UB_13      -0.0284676000
_diffrn_orient_matrix_UB_21      0.0360828000
_diffrn_orient_matrix_UB_22      0.0247366000
_diffrn_orient_matrix_UB_23      0.0154697000
_diffrn_orient_matrix_UB_31      0.0118570000
_diffrn_orient_matrix_UB_32      -0.0669148000
_diffrn_orient_matrix_UB_33      0.0143014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13426
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.030
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+1.0868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.710
_reflns_number_gt                4664
_reflns_number_total             8208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b00252_si_001.cif
_cod_data_source_block           pclpome
_cod_database_code               1556018
_chemical_oxdiff_formula         'C23 H17 Cl O3'
_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.
;
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C22(H22), C23(H23), C25(H25), C26(H26), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C52(H52),
 C53(H53), C55(H55), C56(H56)
4.b Fitted hexagon refined as free rotating group:
 C35(C36,C37,C38,C39,C40)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C57(H57A,H57B,H57C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_shelx_shelxl_version_number     2014/7
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cl1 Cl 0.55155(15) 0.4165(3) 0.72073(10) 0.1270(8) Uani 1 1 d . . . . .
O1 O 0.6611(2) 0.7039(4) 1.0137(3) 0.0818(13) Uani 1 1 d . . . . .
H1 H 0.6301 0.7250 1.0260 0.123 Uiso 1 1 calc GR . . . .
O2 O 0.5869(2) 0.5745(4) 1.0633(2) 0.0766(12) Uani 1 1 d . . . . .
O3 O 0.5811(2) -0.0840(4) 1.0694(2) 0.0813(12) Uani 1 1 d . . . . .
C1 C 0.6671(3) 0.5564(6) 1.0129(3) 0.0599(14) Uani 1 1 d . . . . .
C2 C 0.6189(3) 0.4931(6) 1.0444(3) 0.0574(13) Uani 1 1 d . . . . .
C3 C 0.7419(3) 0.5161(6) 1.0559(3) 0.0663(15) Uani 1 1 d . . . . .
C4 C 0.8015(3) 0.4914(6) 1.0968(3) 0.0645(14) Uani 1 1 d . . . . .
C5 C 0.8723(3) 0.4691(6) 1.1502(3) 0.0623(14) Uani 1 1 d . . . . .
C6 C 0.8914(4) 0.3447(9) 1.1831(4) 0.097(2) Uani 1 1 d . . . . .
H6 H 0.8601 0.2689 1.1691 0.116 Uiso 1 1 calc R . . . .
C7 C 0.9590(5) 0.3319(9) 1.2385(4) 0.109(3) Uani 1 1 d . . . . .
H7 H 0.9720 0.2480 1.2619 0.130 Uiso 1 1 calc R . . . .
C8 C 1.0049(4) 0.4411(12) 1.2577(4) 0.106(3) Uani 1 1 d . . . . .
H8 H 1.0495 0.4318 1.2944 0.127 Uiso 1 1 calc R . . . .
C9 C 0.9872(4) 0.5649(10) 1.2243(4) 0.101(2) Uani 1 1 d . . . . .
H9 H 1.0190 0.6400 1.2382 0.121 Uiso 1 1 calc R . . . .
C10 C 0.9214(3) 0.5770(8) 1.1698(4) 0.0815(18) Uani 1 1 d . . . . .
H10 H 0.9098 0.6600 1.1457 0.098 Uiso 1 1 calc R . . . .
C11 C 0.6388(3) 0.5115(6) 0.9397(3) 0.0608(14) Uani 1 1 d . . . . .
C12 C 0.6835(3) 0.4577(8) 0.9136(4) 0.0796(19) Uani 1 1 d . . . . .
H12 H 0.7319 0.4407 0.9416 0.096 Uiso 1 1 calc R . . . .
C13 C 0.6569(4) 0.4290(9) 0.8459(4) 0.091(2) Uani 1 1 d . . . . .
H13 H 0.6874 0.3959 0.8282 0.109 Uiso 1 1 calc R . . . .
C14 C 0.5856(4) 0.4497(7) 0.8056(3) 0.0819(19) Uani 1 1 d . . . . .
C15 C 0.5393(4) 0.4975(7) 0.8300(3) 0.0788(17) Uani 1 1 d . . . . .
H15 H 0.4904 0.5080 0.8020 0.095 Uiso 1 1 calc R . . . .
C16 C 0.5668(3) 0.5306(6) 0.8979(3) 0.0694(16) Uani 1 1 d . . . . .
H16 H 0.5361 0.5659 0.9149 0.083 Uiso 1 1 calc R . . . .
C21 C 0.6118(3) 0.3396(5) 1.0509(3) 0.0517(12) Uani 1 1 d . . . . .
C22 C 0.6429(3) 0.2382(6) 1.0266(3) 0.0590(13) Uani 1 1 d . . . . .
H22 H 0.6711 0.2650 1.0053 0.071 Uiso 1 1 calc R . . . .
C23 C 0.6319(3) 0.0990(6) 1.0339(3) 0.0629(14) Uani 1 1 d . . . . .
H23 H 0.6535 0.0318 1.0182 0.076 Uiso 1 1 calc R . . . .
C24 C 0.5890(3) 0.0583(5) 1.0641(3) 0.0569(13) Uani 1 1 d . . . . .
C25 C 0.5578(3) 0.1565(5) 1.0888(3) 0.0545(13) Uani 1 1 d . . . . .
H25 H 0.5296 0.1291 1.1101 0.065 Uiso 1 1 calc R . . . .
C26 C 0.5691(3) 0.2958(6) 1.0813(3) 0.0564(13) Uani 1 1 d . . . . .
H26 H 0.5474 0.3625 1.0970 0.068 Uiso 1 1 calc R . . . .
C27 C 0.5349(4) -0.1292(7) 1.0986(4) 0.096(2) Uani 1 1 d . . . . .
H27A H 0.4865 -0.0983 1.0714 0.144 Uiso 1 1 calc GR . . . .
H27B H 0.5514 -0.0901 1.1425 0.144 Uiso 1 1 calc GR . . . .
H27C H 0.5358 -0.2293 1.1014 0.144 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.18350(14) 0.6121(4) 0.24140(12) 0.1531(11) Uani 1 1 d . . . . .
O4 O 0.3618(3) 0.2937(4) 0.5288(3) 0.0910(14) Uani 1 1 d . . . . .
H4 H 0.4038 0.2728 0.5383 0.136 Uiso 1 1 calc GR . . . .
O5 O 0.4816(2) 0.4215(4) 0.5661(2) 0.0717(11) Uani 1 1 d . . . . .
O6 O 0.4945(3) 1.0797(5) 0.5790(3) 0.1121(18) Uani 1 1 d . . . . .
C31 C 0.3550(3) 0.4412(6) 0.5277(3) 0.0720(17) Uani 1 1 d . . . . .
C32 C 0.4329(3) 0.5036(6) 0.5527(3) 0.0602(14) Uani 1 1 d . . . . .
C33 C 0.3262(3) 0.4844(7) 0.5751(4) 0.0788(18) Uani 1 1 d . . . . .
C34 C 0.3092(3) 0.5151(7) 0.6169(4) 0.0785(18) Uani 1 1 d . . . . .
C35 C 0.2920(3) 0.5499(6) 0.6723(2) 0.0850(19) Uani 1 1 d . U . . .
C36 C 0.3139(3) 0.6764(6) 0.7059(3) 0.142(4) Uani 1 1 d G U . . .
H36 H 0.3390 0.7407 0.6926 0.170 Uiso 1 1 calc R . . . .
C37 C 0.2982(4) 0.7068(6) 0.7594(3) 0.148(4) Uani 1 1 d G U . . .
H37 H 0.3129 0.7915 0.7818 0.178 Uiso 1 1 calc R . . . .
C38 C 0.2606(4) 0.6108(8) 0.7793(2) 0.124(3) Uani 1 1 d G U . . .
H38 H 0.2502 0.6312 0.8151 0.149 Uiso 1 1 calc R . . . .
C39 C 0.2387(4) 0.4843(7) 0.7457(3) 0.174(5) Uani 1 1 d G U . . .
H39 H 0.2136 0.4201 0.7590 0.209 Uiso 1 1 calc R . . . .
C40 C 0.2544(4) 0.4539(5) 0.6922(3) 0.146(4) Uani 1 1 d G U . . .
H40 H 0.2398 0.3693 0.6698 0.176 Uiso 1 1 calc R . . . .
C41 C 0.3097(3) 0.4874(7) 0.4564(3) 0.0682(16) Uani 1 1 d . . . . .
C42 C 0.2459(3) 0.5626(8) 0.4360(4) 0.0834(19) Uani 1 1 d . . . . .
H42 H 0.2294 0.5877 0.4674 0.100 Uiso 1 1 calc R . . . .
C43 C 0.2064(4) 0.6011(9) 0.3701(4) 0.097(2) Uani 1 1 d . . . . .
H43 H 0.1633 0.6499 0.3566 0.117 Uiso 1 1 calc R . . . .
C44 C 0.2331(4) 0.5649(10) 0.3254(4) 0.102(2) Uani 1 1 d . . . . .
C45 C 0.2961(4) 0.4925(11) 0.3430(4) 0.110(3) Uani 1 1 d . . . . .
H45 H 0.3126 0.4691 0.3114 0.132 Uiso 1 1 calc R . . . .
C46 C 0.3338(3) 0.4556(8) 0.4082(4) 0.088(2) Uani 1 1 d . . . . .
H46 H 0.3771 0.4076 0.4211 0.106 Uiso 1 1 calc R . . . .
C51 C 0.4457(3) 0.6573(6) 0.5593(3) 0.0585(13) Uani 1 1 d . . . . .
C52 C 0.5169(3) 0.7011(6) 0.5848(3) 0.0612(14) Uani 1 1 d . . . . .
H52 H 0.5533 0.6343 0.5977 0.073 Uiso 1 1 calc R . . . .
C53 C 0.5351(3) 0.8389(6) 0.5916(3) 0.0727(17) Uani 1 1 d . . . . .
H53 H 0.5833 0.8655 0.6086 0.087 Uiso 1 1 calc R . . . .
C54 C 0.4821(4) 0.9377(6) 0.5733(4) 0.0775(18) Uani 1 1 d . . . . .
C55 C 0.4113(4) 0.8985(7) 0.5488(4) 0.085(2) Uani 1 1 d . . . . .
H55 H 0.3755 0.9663 0.5373 0.102 Uiso 1 1 calc R . . . .
C56 C 0.3925(3) 0.7578(6) 0.5410(3) 0.0741(17) Uani 1 1 d . . . . .
H56 H 0.3442 0.7316 0.5236 0.089 Uiso 1 1 calc R . . . .
C57 C 0.5676(5) 1.1241(8) 0.6060(7) 0.159(5) Uani 1 1 d . . . . .
H57A H 0.5885 1.0963 0.5767 0.239 Uiso 1 1 calc GR . . . .
H57B H 0.5940 1.0820 0.6490 0.239 Uiso 1 1 calc GR . . . .
H57C H 0.5697 1.2240 0.6105 0.239 Uiso 1 1 calc GR . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 2 0.0971
0 0 1 0.0400
0 0 -1 0.0220
1 5 -5 0.1119
-1 -5 5 0.1139
5 0 -2 0.0971
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
C1 O1 H1 109.5 . .
C24 O3 C27 117.5(4) . .
O1 C1 C2 107.7(4) . .
O1 C1 C3 109.1(5) . .
O1 C1 C11 107.3(5) . .
C3 C1 C2 107.2(5) . .
C3 C1 C11 115.2(5) . .
C11 C1 C2 110.1(4) . .
O2 C2 C1 116.9(5) . .
O2 C2 C21 120.8(5) . .
C21 C2 C1 122.3(5) . .
C4 C3 C1 172.1(6) . .
C3 C4 C5 175.1(6) . .
C6 C5 C4 121.6(6) . .
C6 C5 C10 119.0(6) . .
C10 C5 C4 119.4(6) . .
C5 C6 H6 120.3 . .
C5 C6 C7 119.5(8) . .
C7 C6 H6 120.3 . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(8) . .
C8 C7 H7 120.0 . .
C7 C8 H8 119.4 . .
C7 C8 C9 121.2(8) . .
C9 C8 H8 119.4 . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.8(8) . .
C10 C9 H9 120.6 . .
C5 C10 H10 119.3 . .
C9 C10 C5 121.5(7) . .
C9 C10 H10 119.3 . .
C12 C11 C1 122.3(5) . .
C16 C11 C1 118.9(5) . .
C16 C11 C12 118.8(6) . .
C11 C12 H12 119.8 . .
C11 C12 C13 120.5(6) . .
C13 C12 H12 119.8 . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.4(6) . .
C14 C13 H13 120.3 . .
C13 C14 Cl1 120.1(6) . .
C13 C14 C15 121.8(6) . .
C15 C14 Cl1 118.2(6) . .
C14 C15 H15 120.7 . .
C14 C15 C16 118.7(6) . .
C16 C15 H15 120.7 . .
C11 C16 C15 120.8(6) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C22 C21 C2 124.7(5) . .
C26 C21 C2 117.1(5) . .
C26 C21 C22 118.1(5) . .
C21 C22 H22 119.8 . .
C23 C22 C21 120.3(5) . .
C23 C22 H22 119.8 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.3(5) . .
C24 C23 H23 119.8 . .
C23 C24 O3 116.3(4) . .
C23 C24 C25 120.6(5) . .
C25 C24 O3 123.1(5) . .
C24 C25 H25 120.7 . .
C26 C25 C24 118.6(5) . .
C26 C25 H25 120.7 . .
C21 C26 H26 119.0 . .
C25 C26 C21 122.0(5) . .
C25 C26 H26 119.0 . .
O3 C27 H27A 109.5 . .
O3 C27 H27B 109.5 . .
O3 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C31 O4 H4 109.5 . .
C54 O6 C57 117.0(6) . .
O4 C31 C32 107.1(5) . .
O4 C31 C33 109.6(5) . .
O4 C31 C41 108.6(5) . .
C33 C31 C32 107.8(5) . .
C33 C31 C41 114.3(5) . .
C41 C31 C32 109.2(4) . .
O5 C32 C31 116.8(5) . .
O5 C32 C51 121.8(5) . .
C51 C32 C31 121.4(5) . .
C34 C33 C31 174.1(7) . .
C33 C34 C35 176.5(7) . .
C36 C35 C34 120.7(4) . .
C36 C35 C40 120.0 . .
C40 C35 C34 119.3(4) . .
C35 C36 H36 120.0 . .
C35 C36 C37 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 H38 120.0 . .
C37 C38 C39 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 H39 120.0 . .
C38 C39 C40 120.0 . .
C40 C39 H39 120.0 . .
C35 C40 H40 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C42 C41 C31 123.9(5) . .
C42 C41 C46 117.5(6) . .
C46 C41 C31 118.6(5) . .
C41 C42 H42 119.3 . .
C43 C42 C41 121.5(6) . .
C43 C42 H42 119.3 . .
C42 C43 H43 121.1 . .
C44 C43 C42 117.7(7) . .
C44 C43 H43 121.1 . .
C43 C44 Cl2 118.4(7) . .
C45 C44 Cl2 118.4(7) . .
C45 C44 C43 123.2(7) . .
C44 C45 H45 121.1 . .
C46 C45 C44 117.8(7) . .
C46 C45 H45 121.1 . .
C41 C46 H46 118.8 . .
C45 C46 C41 122.3(6) . .
C45 C46 H46 118.8 . .
C52 C51 C32 116.7(5) . .
C56 C51 C32 125.1(5) . .
C56 C51 C52 118.2(5) . .
C51 C52 H52 119.0 . .
C53 C52 C51 122.0(5) . .
C53 C52 H52 119.0 . .
C52 C53 H53 120.3 . .
C52 C53 C54 119.5(6) . .
C54 C53 H53 120.3 . .
C53 C54 O6 124.3(6) . .
C53 C54 C55 120.2(6) . .
C55 C54 O6 115.5(6) . .
C54 C55 H55 119.8 . .
C54 C55 C56 120.5(6) . .
C56 C55 H55 119.8 . .
C51 C56 C55 119.7(6) . .
C51 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
O6 C57 H57A 109.5 . .
O6 C57 H57B 109.5 . .
O6 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C14 1.733(7) .
O1 H1 0.8200 .
O1 C1 1.418(7) .
O2 C2 1.207(6) .
O3 C24 1.382(7) .
O3 C27 1.430(7) .
C1 C2 1.563(7) .
C1 C3 1.466(9) .
C1 C11 1.532(8) .
C2 C21 1.488(7) .
C3 C4 1.190(8) .
C4 C5 1.441(9) .
C5 C6 1.362(10) .
C5 C10 1.375(9) .
C6 H6 0.9300 .
C6 C7 1.405(11) .
C7 H7 0.9300 .
C7 C8 1.348(12) .
C8 H8 0.9300 .
C8 C9 1.360(12) .
C9 H9 0.9300 .
C9 C10 1.375(10) .
C10 H10 0.9300 .
C11 C12 1.383(8) .
C11 C16 1.377(8) .
C12 H12 0.9300 .
C12 C13 1.387(10) .
C13 H13 0.9300 .
C13 C14 1.360(10) .
C14 C15 1.361(10) .
C15 H15 0.9300 .
C15 C16 1.399(9) .
C16 H16 0.9300 .
C21 C22 1.392(7) .
C21 C26 1.384(7) .
C22 H22 0.9300 .
C22 C23 1.372(8) .
C23 H23 0.9300 .
C23 C24 1.377(7) .
C24 C25 1.379(7) .
C25 H25 0.9300 .
C25 C26 1.375(8) .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
Cl2 C44 1.755(8) .
O4 H4 0.8200 .
O4 C31 1.418(7) .
O5 C32 1.204(6) .
O6 C54 1.378(8) .
O6 C57 1.421(10) .
C31 C32 1.568(8) .
C31 C33 1.472(9) .
C31 C41 1.514(9) .
C32 C51 1.490(8) .
C33 C34 1.163(9) .
C34 C35 1.460(8) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 H36 0.9300 .
C36 C37 1.3900 .
C37 H37 0.9300 .
C37 C38 1.3900 .
C38 H38 0.9300 .
C38 C39 1.3900 .
C39 H39 0.9300 .
C39 C40 1.3900 .
C40 H40 0.9300 .
C41 C42 1.388(8) .
C41 C46 1.393(9) .
C42 H42 0.9300 .
C42 C43 1.381(10) .
C43 H43 0.9300 .
C43 C44 1.370(11) .
C44 C45 1.367(11) .
C45 H45 0.9300 .
C45 C46 1.362(10) .
C46 H46 0.9300 .
C51 C52 1.384(8) .
C51 C56 1.379(8) .
C52 H52 0.9300 .
C52 C53 1.361(8) .
C53 H53 0.9300 .
C53 C54 1.366(9) .
C54 C55 1.366(9) .
C55 H55 0.9300 .
C55 C56 1.390(9) .
C56 H56 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-06T16:00:00+02:00
;
 Changed the values of multiple data items from '..' to '.'.
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0000 -0.0000 2.0000 -0.0815 -0.1495 -0.0307
-0.0000 0.0000 1.0000 -0.0285 0.0155 0.0143
0.0000 -0.0000 -1.0000 0.0285 -0.0155 -0.0143
1.0000 5.0000 -5.0000 0.0464 0.0824 -0.3942
-1.0000 -5.0000 5.0000 -0.0464 -0.0824 0.3942
5.0000 0.0000 -2.0000 0.0815 0.1495 0.0307
