#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:41:34 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127146.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_7127146
loop_
_publ_author_name
'Shintani, Ryo'
'Ohzono, Ayase'
'Shirota, Kentaro'
_publ_section_title
;
 Phosphinative cyclopropanation of allyl phosphates with lithium
 phosphides.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11851
_journal_page_last               11854
_journal_paper_doi               10.1039/d0cc04854b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C21 H30 Cl O P'
_chemical_formula_sum            'C21 H30 Cl O P'
_chemical_formula_weight         364.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                95.169(6)
_cell_angle_beta                 90.067(6)
_cell_angle_gamma                102.805(7)
_cell_formula_units_Z            4
_cell_length_a                   5.7668(15)
_cell_length_b                   11.743(3)
_cell_length_c                   28.998(7)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1906.7(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31173
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_min         3.197
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0623
_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)+(0.1131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6360
_reflns_number_total             8342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04854b2.cif
_cod_data_source_block           zn0609
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127146.cif.
;
_cod_database_code               7127146
_shelx_shelxl_version_number     2016/6
_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_min   0.918
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.48207(10) 0.62499(5) 0.09998(2) 0.01838(15) Uani 1 1 d . . . . .
P002 P 0.87264(11) 0.37901(5) 0.39858(2) 0.02266(16) Uani 1 1 d . . . . .
Cl03 Cl -0.54545(12) 0.04399(5) 0.18042(2) 0.03645(18) Uani 1 1 d . . . . .
Cl04 Cl 0.37797(14) 0.96268(6) 0.31711(3) 0.0427(2) Uani 1 1 d . . . . .
O005 O 0.6838(3) 0.57323(13) 0.08247(6) 0.0241(4) Uani 1 1 d . . . . .
O006 O 1.1212(3) 0.43195(14) 0.41580(6) 0.0293(4) Uani 1 1 d . . . . .
C007 C 0.0068(4) 0.30678(18) 0.11067(7) 0.0202(4) Uani 1 1 d . . . . .
C008 C 0.2188(4) 0.79209(19) 0.08302(8) 0.0247(5) Uani 1 1 d . . . . .
H1 H 0.222317 0.816913 0.116607 0.030 Uiso 1 1 calc R U . . .
H2 H 0.080526 0.725543 0.076360 0.030 Uiso 1 1 calc R U . . .
C009 C 0.2018(4) 0.52217(17) 0.09321(7) 0.0197(4) Uani 1 1 d . . . . .
H45 H 0.067987 0.545822 0.110693 0.024 Uiso 1 1 calc R U . . .
C00A C -0.1979(4) 0.33650(19) 0.12850(8) 0.0228(5) Uani 1 1 d . . . . .
H53 H -0.222157 0.413143 0.125975 0.027 Uiso 1 1 calc R U . . .
C00B C 0.4481(4) 0.75185(18) 0.07034(7) 0.0194(4) Uani 1 1 d . . . . .
H46 H 0.584794 0.818146 0.080450 0.023 Uiso 1 1 calc R U . . .
C00C C -0.3676(4) 0.25633(19) 0.14992(8) 0.0238(5) Uani 1 1 d . . . . .
H54 H -0.504632 0.278426 0.162663 0.029 Uiso 1 1 calc R U . . .
C00D C 0.5118(4) 0.67397(18) 0.16174(7) 0.0218(5) Uani 1 1 d . . . . .
H47 H 0.380661 0.714749 0.170130 0.026 Uiso 1 1 calc R U . . .
C00E C 0.4660(4) 0.72443(19) 0.01771(8) 0.0241(5) Uani 1 1 d . . . . .
H3 H 0.624628 0.708864 0.010676 0.029 Uiso 1 1 calc R U . . .
H4 H 0.344710 0.652873 0.007258 0.029 Uiso 1 1 calc R U . . .
C00F C 0.1324(4) 0.45096(18) 0.04727(8) 0.0234(5) Uani 1 1 d . . . . .
H5 H -0.036546 0.435070 0.037089 0.028 Uiso 1 1 calc R U . . .
H6 H 0.248093 0.462334 0.021975 0.028 Uiso 1 1 calc R U . . .
C00G C 0.0333(4) 0.19173(19) 0.11325(8) 0.0234(5) Uani 1 1 d . . . . .
H55 H 0.169683 0.169072 0.100480 0.028 Uiso 1 1 calc R U . . .
C00H C 0.8569(5) 0.32790(19) 0.33713(8) 0.0250(5) Uani 1 1 d . . . . .
H48 H 0.688749 0.286919 0.328941 0.030 Uiso 1 1 calc R U . . .
C00I C 0.1933(4) 0.39085(18) 0.08804(8) 0.0209(4) Uani 1 1 d . . . . .
H49 H 0.352480 0.370205 0.086662 0.025 Uiso 1 1 calc R U . . .
C00J C 0.6838(4) 0.69739(19) 0.38799(8) 0.0250(5) Uani 1 1 d . . . . .
C00K C 0.6824(4) 0.48081(18) 0.40478(8) 0.0228(5) Uani 1 1 d . . . . .
H50 H 0.529878 0.457264 0.386361 0.027 Uiso 1 1 calc R U . . .
C00L C 0.4632(5) 0.2121(2) 0.41732(8) 0.0296(5) Uani 1 1 d . . . . .
H7 H 0.384176 0.278202 0.424309 0.036 Uiso 1 1 calc R U . . .
H8 H 0.440850 0.186927 0.383797 0.036 Uiso 1 1 calc R U . . .
C00M C -0.1359(5) 0.11032(19) 0.13410(8) 0.0271(5) Uani 1 1 d . . . . .
H56 H -0.115474 0.032690 0.135732 0.032 Uiso 1 1 calc R U . . .
C00N C 0.4282(5) 0.8266(2) -0.00880(8) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.562292 0.894977 -0.001624 0.034 Uiso 1 1 calc R U . . .
H10 H 0.427055 0.803486 -0.042495 0.034 Uiso 1 1 calc R U . . .
C00O C 0.4514(5) 0.6692(2) 0.36963(8) 0.0272(5) Uani 1 1 d . . . . .
H57 H 0.355822 0.592963 0.372035 0.033 Uiso 1 1 calc R U . . .
C00P C -0.3346(4) 0.1435(2) 0.15249(8) 0.0257(5) Uani 1 1 d . . . . .
C00Q C 0.4947(5) 0.8623(2) 0.34541(8) 0.0289(5) Uani 1 1 d . . . . .
C00R C 0.7913(4) 0.61208(18) 0.41068(8) 0.0242(5) Uani 1 1 d . . . . .
H51 H 0.968914 0.632994 0.413144 0.029 Uiso 1 1 calc R U . . .
C00S C 0.8154(5) 0.8118(2) 0.38539(8) 0.0271(5) Uani 1 1 d . . . . .
H58 H 0.971873 0.833856 0.398439 0.033 Uiso 1 1 calc R U . . .
C00T C 0.1895(5) 0.8943(2) 0.05572(8) 0.0276(5) Uani 1 1 d . . . . .
H11 H 0.035872 0.915127 0.063287 0.033 Uiso 1 1 calc R U . . .
H12 H 0.318568 0.963749 0.064822 0.033 Uiso 1 1 calc R U . . .
C00U C 0.4893(5) 0.5700(2) 0.19112(8) 0.0268(5) Uani 1 1 d . . . . .
H13 H 0.330752 0.516859 0.185433 0.032 Uiso 1 1 calc R U . . .
H14 H 0.611155 0.525297 0.181829 0.032 Uiso 1 1 calc R U . . .
C00V C 0.6702(5) 0.55091(18) 0.45072(8) 0.0275(5) Uani 1 1 d . . . . .
H15 H 0.513908 0.566248 0.459959 0.033 Uiso 1 1 calc R U . . .
H16 H 0.771934 0.539199 0.476605 0.033 Uiso 1 1 calc R U . . .
C00W C 0.3581(5) 0.7500(2) 0.34803(8) 0.0287(5) Uani 1 1 d . . . . .
H59 H 0.201374 0.728645 0.335072 0.034 Uiso 1 1 calc R U . . .
C00X C 0.7299(5) 0.25353(19) 0.42899(8) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.807035 0.187334 0.418923 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.7229(5) 0.8939(2) 0.36420(9) 0.0311(6) Uani 1 1 d . . . . .
H60 H 0.815561 0.971096 0.362621 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.7583(5) 0.6982(2) 0.25285(8) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.770571 0.726358 0.286175 0.036 Uiso 1 1 calc R U . . .
H18 H 0.889725 0.658068 0.245749 0.036 Uiso 1 1 calc R U . . .
C010 C 1.0783(5) 0.3011(2) 0.24577(8) 0.0306(5) Uani 1 1 d . . . . .
H19 H 1.064156 0.272375 0.212502 0.037 Uiso 1 1 calc R U . . .
H20 H 1.246307 0.340950 0.252751 0.037 Uiso 1 1 calc R U . . .
C011 C 0.7496(5) 0.7613(2) 0.17256(8) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.881120 0.723882 0.162413 0.037 Uiso 1 1 calc R U . . .
H22 H 0.757210 0.830208 0.154844 0.037 Uiso 1 1 calc R U . . .
C012 C 0.9274(5) 0.4312(2) 0.30712(8) 0.0298(5) Uani 1 1 d . . . . .
H23 H 0.817139 0.484462 0.312665 0.036 Uiso 1 1 calc R U . . .
H24 H 1.089954 0.476007 0.316169 0.036 Uiso 1 1 calc R U . . .
C013 C 0.1972(5) 0.8612(2) 0.00378(8) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.061974 0.795008 -0.005642 0.034 Uiso 1 1 calc R U . . .
H26 H 0.181187 0.928674 -0.013170 0.034 Uiso 1 1 calc R U . . .
C014 C 0.7765(5) 0.2826(2) 0.48160(8) 0.0325(6) Uani 1 1 d . . . . .
H27 H 0.949846 0.299631 0.488174 0.039 Uiso 1 1 calc R U . . .
H28 H 0.718189 0.353740 0.491943 0.039 Uiso 1 1 calc R U . . .
C015 C 1.0159(5) 0.2403(2) 0.32639(8) 0.0344(6) Uani 1 1 d . . . . .
H29 H 1.181859 0.278178 0.336047 0.041 Uiso 1 1 calc R U . . .
H30 H 0.963133 0.172107 0.344545 0.041 Uiso 1 1 calc R U . . .
C016 C 0.5214(5) 0.6117(2) 0.24277(8) 0.0310(6) Uani 1 1 d . . . . .
H31 H 0.390234 0.649637 0.252720 0.037 Uiso 1 1 calc R U . . .
H32 H 0.513501 0.543270 0.260777 0.037 Uiso 1 1 calc R U . . .
C017 C 0.3898(6) 0.1448(2) 0.49685(9) 0.0383(7) Uani 1 1 d . . . . .
H33 H 0.312985 0.210515 0.506328 0.046 Uiso 1 1 calc R U . . .
H34 H 0.316506 0.077625 0.514229 0.046 Uiso 1 1 calc R U . . .
C018 C 0.6529(6) 0.1815(2) 0.50872(9) 0.0394(7) Uani 1 1 d . . . . .
H35 H 0.727077 0.113719 0.501650 0.047 Uiso 1 1 calc R U . . .
H36 H 0.675054 0.205799 0.542317 0.047 Uiso 1 1 calc R U . . .
C019 C 0.3471(5) 0.1101(2) 0.44497(9) 0.0336(6) Uani 1 1 d . . . . .
H37 H 0.174038 0.088247 0.437978 0.040 Uiso 1 1 calc R U . . .
H38 H 0.414699 0.041162 0.435780 0.040 Uiso 1 1 calc R U . . .
C01A C 0.7830(5) 0.8023(2) 0.22422(9) 0.0339(6) Uani 1 1 d . . . . .
H39 H 0.942464 0.854491 0.229949 0.041 Uiso 1 1 calc R U . . .
H40 H 0.662585 0.847640 0.233758 0.041 Uiso 1 1 calc R U . . .
C01B C 1.0082(6) 0.1977(2) 0.27477(9) 0.0366(6) Uani 1 1 d . . . . .
H41 H 1.118711 0.144551 0.269028 0.044 Uiso 1 1 calc R U . . .
H42 H 0.845705 0.153039 0.265617 0.044 Uiso 1 1 calc R U . . .
C01C C 0.9201(5) 0.3884(2) 0.25571(8) 0.0328(6) Uani 1 1 d . . . . .
H43 H 0.754273 0.350590 0.245949 0.039 Uiso 1 1 calc R U . . .
H44 H 0.973856 0.456357 0.237454 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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
O005 P001 C009 112.39(10) . . ?
O005 P001 C00D 112.87(10) . . ?
C009 P001 C00D 105.30(10) . . ?
O005 P001 C00B 113.33(10) . . ?
C009 P001 C00B 105.95(10) . . ?
C00D P001 C00B 106.36(10) . . ?
O006 P002 C00K 112.65(10) . . ?
O006 P002 C00X 112.83(11) . . ?
C00K P002 C00X 106.18(11) . . ?
O006 P002 C00H 112.86(11) . . ?
C00K P002 C00H 105.27(11) . . ?
C00X P002 C00H 106.45(10) . . ?
C00A C007 C00G 118.1(2) . . ?
C00A C007 C00I 122.7(2) . . ?
C00G C007 C00I 119.2(2) . . ?
C00B C008 C00T 111.46(19) . . ?
C00B C008 H1 109.3 . . ?
C00T C008 H1 109.3 . . ?
C00B C008 H2 109.3 . . ?
C00T C008 H2 109.3 . . ?
H1 C008 H2 108.0 . . ?
C00F C009 C00I 59.61(14) . . ?
C00F C009 P001 119.93(16) . . ?
C00I C009 P001 119.91(16) . . ?
C00F C009 H45 115.4 . . ?
C00I C009 H45 115.4 . . ?
P001 C009 H45 115.4 . . ?
C00C C00A C007 121.3(2) . . ?
C00C C00A H53 119.4 . . ?
C007 C00A H53 119.4 . . ?
C008 C00B C00E 111.92(18) . . ?
C008 C00B P001 112.83(15) . . ?
C00E C00B P001 109.54(14) . . ?
C008 C00B H46 107.4 . . ?
C00E C00B H46 107.4 . . ?
P001 C00B H46 107.4 . . ?
C00P C00C C00A 119.2(2) . . ?
C00P C00C H54 120.4 . . ?
C00A C00C H54 120.4 . . ?
C011 C00D C00U 110.10(19) . . ?
C011 C00D P001 110.67(16) . . ?
C00U C00D P001 111.28(14) . . ?
C011 C00D H47 108.2 . . ?
C00U C00D H47 108.2 . . ?
P001 C00D H47 108.2 . . ?
C00N C00E C00B 111.42(18) . . ?
C00N C00E H3 109.3 . . ?
C00B C00E H3 109.3 . . ?
C00N C00E H4 109.3 . . ?
C00B C00E H4 109.3 . . ?
H3 C00E H4 108.0 . . ?
C00I C00F C009 60.67(14) . . ?
C00I C00F H5 117.7 . . ?
C009 C00F H5 117.7 . . ?
C00I C00F H6 117.7 . . ?
C009 C00F H6 117.7 . . ?
H5 C00F H6 114.8 . . ?
C00M C00G C007 121.2(2) . . ?
C00M C00G H55 119.4 . . ?
C007 C00G H55 119.4 . . ?
C015 C00H C012 109.9(2) . . ?
C015 C00H P002 111.14(16) . . ?
C012 C00H P002 111.15(15) . . ?
C015 C00H H48 108.2 . . ?
C012 C00H H48 108.2 . . ?
P002 C00H H48 108.2 . . ?
C007 C00I C00F 120.88(19) . . ?
C007 C00I C009 121.23(19) . . ?
C00F C00I C009 59.72(14) . . ?
C007 C00I H49 114.7 . . ?
C00F C00I H49 114.7 . . ?
C009 C00I H49 114.7 . . ?
C00S C00J C00O 117.6(2) . . ?
C00S C00J C00R 119.6(2) . . ?
C00O C00J C00R 122.8(2) . . ?
C00V C00K C00R 59.67(14) . . ?
C00V C00K P002 120.27(18) . . ?
C00R C00K P002 119.64(18) . . ?
C00V C00K H50 115.3 . . ?
C00R C00K H50 115.3 . . ?
P002 C00K H50 115.3 . . ?
C019 C00L C00X 111.5(2) . . ?
C019 C00L H7 109.3 . . ?
C00X C00L H7 109.3 . . ?
C019 C00L H8 109.3 . . ?
C00X C00L H8 109.3 . . ?
H7 C00L H8 108.0 . . ?
C00P C00M C00G 119.2(2) . . ?
C00P C00M H56 120.4 . . ?
C00G C00M H56 120.4 . . ?
C013 C00N C00E 111.7(2) . . ?
C013 C00N H9 109.3 . . ?
C00E C00N H9 109.3 . . ?
C013 C00N H10 109.3 . . ?
C00E C00N H10 109.3 . . ?
H9 C00N H10 107.9 . . ?
C00W C00O C00J 121.4(2) . . ?
C00W C00O H57 119.3 . . ?
C00J C00O H57 119.3 . . ?
C00M C00P C00C 121.0(2) . . ?
C00M C00P Cl03 120.04(18) . . ?
C00C C00P Cl03 118.99(19) . . ?
C00Y C00Q C00W 120.5(2) . . ?
C00Y C00Q Cl04 120.21(19) . . ?
C00W C00Q Cl04 119.3(2) . . ?
C00J C00R C00V 120.5(2) . . ?
C00J C00R C00K 121.7(2) . . ?
C00V C00R C00K 59.76(14) . . ?
C00J C00R H51 114.7 . . ?
C00V C00R H51 114.7 . . ?
C00K C00R H51 114.7 . . ?
C00Y C00S C00J 121.6(2) . . ?
C00Y C00S H58 119.2 . . ?
C00J C00S H58 119.2 . . ?
C013 C00T C008 110.70(19) . . ?
C013 C00T H11 109.5 . . ?
C008 C00T H11 109.5 . . ?
C013 C00T H12 109.5 . . ?
C008 C00T H12 109.5 . . ?
H11 C00T H12 108.1 . . ?
C016 C00U C00D 111.08(18) . . ?
C016 C00U H13 109.4 . . ?
C00D C00U H13 109.4 . . ?
C016 C00U H14 109.4 . . ?
C00D C00U H14 109.4 . . ?
H13 C00U H14 108.0 . . ?
C00R C00V C00K 60.56(15) . . ?
C00R C00V H15 117.7 . . ?
C00K C00V H15 117.7 . . ?
C00R C00V H16 117.7 . . ?
C00K C00V H16 117.7 . . ?
H15 C00V H16 114.8 . . ?
C00O C00W C00Q 119.6(2) . . ?
C00O C00W H59 120.2 . . ?
C00Q C00W H59 120.2 . . ?
C00L C00X C014 111.6(2) . . ?
C00L C00X P002 112.90(16) . . ?
C014 C00X P002 109.68(15) . . ?
C00L C00X H52 107.5 . . ?
C014 C00X H52 107.5 . . ?
P002 C00X H52 107.5 . . ?
C00Q C00Y C00S 119.4(2) . . ?
C00Q C00Y H60 120.3 . . ?
C00S C00Y H60 120.3 . . ?
C01A C00Z C016 111.2(2) . . ?
C01A C00Z H17 109.4 . . ?
C016 C00Z H17 109.4 . . ?
C01A C00Z H18 109.4 . . ?
C016 C00Z H18 109.4 . . ?
H17 C00Z H18 108.0 . . ?
C01B C010 C01C 111.0(2) . . ?
C01B C010 H19 109.4 . . ?
C01C C010 H19 109.4 . . ?
C01B C010 H20 109.4 . . ?
C01C C010 H20 109.4 . . ?
H19 C010 H20 108.0 . . ?
C01A C011 C00D 112.1(2) . . ?
C01A C011 H21 109.2 . . ?
C00D C011 H21 109.2 . . ?
C01A C011 H22 109.2 . . ?
C00D C011 H22 109.2 . . ?
H21 C011 H22 107.9 . . ?
C01C C012 C00H 111.25(19) . . ?
C01C C012 H23 109.4 . . ?
C00H C012 H23 109.4 . . ?
C01C C012 H24 109.4 . . ?
C00H C012 H24 109.4 . . ?
H23 C012 H24 108.0 . . ?
C00N C013 C00T 110.8(2) . . ?
C00N C013 H25 109.5 . . ?
C00T C013 H25 109.5 . . ?
C00N C013 H26 109.5 . . ?
C00T C013 H26 109.5 . . ?
H25 C013 H26 108.1 . . ?
C018 C014 C00X 111.62(19) . . ?
C018 C014 H27 109.3 . . ?
C00X C014 H27 109.3 . . ?
C018 C014 H28 109.3 . . ?
C00X C014 H28 109.3 . . ?
H27 C014 H28 108.0 . . ?
C01B C015 C00H 112.0(2) . . ?
C01B C015 H29 109.2 . . ?
C00H C015 H29 109.2 . . ?
C01B C015 H30 109.2 . . ?
C00H C015 H30 109.2 . . ?
H29 C015 H30 107.9 . . ?
C00Z C016 C00U 111.3(2) . . ?
C00Z C016 H31 109.4 . . ?
C00U C016 H31 109.4 . . ?
C00Z C016 H32 109.4 . . ?
C00U C016 H32 109.4 . . ?
H31 C016 H32 108.0 . . ?
C018 C017 C019 111.1(2) . . ?
C018 C017 H33 109.4 . . ?
C019 C017 H33 109.4 . . ?
C018 C017 H34 109.4 . . ?
C019 C017 H34 109.4 . . ?
H33 C017 H34 108.0 . . ?
C017 C018 C014 111.6(2) . . ?
C017 C018 H35 109.3 . . ?
C014 C018 H35 109.3 . . ?
C017 C018 H36 109.3 . . ?
C014 C018 H36 109.3 . . ?
H35 C018 H36 108.0 . . ?
C017 C019 C00L 110.3(2) . . ?
C017 C019 H37 109.6 . . ?
C00L C019 H37 109.6 . . ?
C017 C019 H38 109.6 . . ?
C00L C019 H38 109.6 . . ?
H37 C019 H38 108.1 . . ?
C00Z C01A C011 110.75(19) . . ?
C00Z C01A H39 109.5 . . ?
C011 C01A H39 109.5 . . ?
C00Z C01A H40 109.5 . . ?
C011 C01A H40 109.5 . . ?
H39 C01A H40 108.1 . . ?
C010 C01B C015 110.5(2) . . ?
C010 C01B H41 109.6 . . ?
C015 C01B H41 109.6 . . ?
C010 C01B H42 109.6 . . ?
C015 C01B H42 109.6 . . ?
H41 C01B H42 108.1 . . ?
C010 C01C C012 111.4(2) . . ?
C010 C01C H43 109.4 . . ?
C012 C01C H43 109.4 . . ?
C010 C01C H44 109.4 . . ?
C012 C01C H44 109.4 . . ?
H43 C01C H44 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O005 1.4965(17) . ?
P001 C009 1.789(2) . ?
P001 C00D 1.827(2) . ?
P001 C00B 1.832(2) . ?
P002 O006 1.4961(18) . ?
P002 C00K 1.791(2) . ?
P002 C00X 1.823(2) . ?
P002 C00H 1.824(2) . ?
Cl03 C00P 1.745(2) . ?
Cl04 C00Q 1.744(2) . ?
C007 C00A 1.391(3) . ?
C007 C00G 1.401(3) . ?
C007 C00I 1.487(3) . ?
C008 C00B 1.534(3) . ?
C008 C00T 1.535(3) . ?
C008 H1 0.9900 . ?
C008 H2 0.9900 . ?
C009 C00F 1.511(3) . ?
C009 C00I 1.526(3) . ?
C009 H45 1.0000 . ?
C00A C00C 1.388(3) . ?
C00A H53 0.9500 . ?
C00B C00E 1.540(3) . ?
C00B H46 1.0000 . ?
C00C C00P 1.388(3) . ?
C00C H54 0.9500 . ?
C00D C011 1.532(3) . ?
C00D C00U 1.534(3) . ?
C00D H47 1.0000 . ?
C00E C00N 1.536(3) . ?
C00E H3 0.9900 . ?
C00E H4 0.9900 . ?
C00F C00I 1.509(3) . ?
C00F H5 0.9900 . ?
C00F H6 0.9900 . ?
C00G C00M 1.387(3) . ?
C00G H55 0.9500 . ?
C00H C015 1.535(3) . ?
C00H C012 1.538(3) . ?
C00H H48 1.0000 . ?
C00I H49 1.0000 . ?
C00J C00S 1.397(3) . ?
C00J C00O 1.399(4) . ?
C00J C00R 1.488(3) . ?
C00K C00V 1.512(3) . ?
C00K C00R 1.524(3) . ?
C00K H50 1.0000 . ?
C00L C019 1.531(3) . ?
C00L C00X 1.534(4) . ?
C00L H7 0.9900 . ?
C00L H8 0.9900 . ?
C00M C00P 1.382(4) . ?
C00M H56 0.9500 . ?
C00N C013 1.512(4) . ?
C00N H9 0.9900 . ?
C00N H10 0.9900 . ?
C00O C00W 1.384(3) . ?
C00O H57 0.9500 . ?
C00Q C00Y 1.383(4) . ?
C00Q C00W 1.387(3) . ?
C00R C00V 1.511(3) . ?
C00R H51 1.0000 . ?
C00S C00Y 1.388(3) . ?
C00S H58 0.9500 . ?
C00T C013 1.524(3) . ?
C00T H11 0.9900 . ?
C00T H12 0.9900 . ?
C00U C016 1.531(3) . ?
C00U H13 0.9900 . ?
C00U H14 0.9900 . ?
C00V H15 0.9900 . ?
C00V H16 0.9900 . ?
C00W H59 0.9500 . ?
C00X C014 1.543(3) . ?
C00X H52 1.0000 . ?
C00Y H60 0.9500 . ?
C00Z C01A 1.520(3) . ?
C00Z C016 1.521(3) . ?
C00Z H17 0.9900 . ?
C00Z H18 0.9900 . ?
C010 C01B 1.521(3) . ?
C010 C01C 1.526(4) . ?
C010 H19 0.9900 . ?
C010 H20 0.9900 . ?
C011 C01A 1.530(3) . ?
C011 H21 0.9900 . ?
C011 H22 0.9900 . ?
C012 C01C 1.527(3) . ?
C012 H23 0.9900 . ?
C012 H24 0.9900 . ?
C013 H25 0.9900 . ?
C013 H26 0.9900 . ?
C014 C018 1.527(3) . ?
C014 H27 0.9900 . ?
C014 H28 0.9900 . ?
C015 C01B 1.533(3) . ?
C015 H29 0.9900 . ?
C015 H30 0.9900 . ?
C016 H31 0.9900 . ?
C016 H32 0.9900 . ?
C017 C018 1.513(4) . ?
C017 C019 1.528(3) . ?
C017 H33 0.9900 . ?
C017 H34 0.9900 . ?
C018 H35 0.9900 . ?
C018 H36 0.9900 . ?
C019 H37 0.9900 . ?
C019 H38 0.9900 . ?
C01A H39 0.9900 . ?
C01A H40 0.9900 . ?
C01B H41 0.9900 . ?
C01B H42 0.9900 . ?
C01C H43 0.9900 . ?
C01C H44 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 P001 C009 C00F -48.5(2) . . . . ?
C00D P001 C009 C00F -171.75(17) . . . . ?
C00B P001 C009 C00F 75.80(19) . . . . ?
O005 P001 C009 C00I 21.5(2) . . . . ?
C00D P001 C009 C00I -101.77(17) . . . . ?
C00B P001 C009 C00I 145.78(16) . . . . ?
C00G C007 C00A C00C 2.5(3) . . . . ?
C00I C007 C00A C00C -179.2(2) . . . . ?
C00T C008 C00B C00E -53.0(2) . . . . ?
C00T C008 C00B P001 -177.05(15) . . . . ?
O005 P001 C00B C008 170.93(15) . . . . ?
C009 P001 C00B C008 47.24(18) . . . . ?
C00D P001 C00B C008 -64.47(17) . . . . ?
O005 P001 C00B C00E 45.54(18) . . . . ?
C009 P001 C00B C00E -78.15(17) . . . . ?
C00D P001 C00B C00E 170.13(15) . . . . ?
C007 C00A C00C C00P -1.6(3) . . . . ?
O005 P001 C00D C011 55.76(19) . . . . ?
C009 P001 C00D C011 178.73(16) . . . . ?
C00B P001 C00D C011 -69.11(19) . . . . ?
O005 P001 C00D C00U -67.00(19) . . . . ?
C009 P001 C00D C00U 56.0(2) . . . . ?
C00B P001 C00D C00U 168.12(17) . . . . ?
C008 C00B C00E C00N 51.7(2) . . . . ?
P001 C00B C00E C00N 177.67(16) . . . . ?
P001 C009 C00F C00I 109.23(19) . . . . ?
C00A C007 C00G C00M -1.8(3) . . . . ?
C00I C007 C00G C00M 179.9(2) . . . . ?
O006 P002 C00H C015 55.91(19) . . . . ?
C00K P002 C00H C015 179.17(17) . . . . ?
C00X P002 C00H C015 -68.4(2) . . . . ?
O006 P002 C00H C012 -66.8(2) . . . . ?
C00K P002 C00H C012 56.5(2) . . . . ?
C00X P002 C00H C012 168.92(18) . . . . ?
C00A C007 C00I C00F -56.1(3) . . . . ?
C00G C007 C00I C00F 122.2(2) . . . . ?
C00A C007 C00I C009 15.0(3) . . . . ?
C00G C007 C00I C009 -166.8(2) . . . . ?
C009 C00F C00I C007 110.5(2) . . . . ?
C00F C009 C00I C007 -109.9(2) . . . . ?
P001 C009 C00I C007 140.81(18) . . . . ?
P001 C009 C00I C00F -109.26(19) . . . . ?
O006 P002 C00K C00V -50.4(2) . . . . ?
C00X P002 C00K C00V 73.6(2) . . . . ?
C00H P002 C00K C00V -173.80(17) . . . . ?
O006 P002 C00K C00R 19.7(2) . . . . ?
C00X P002 C00K C00R 143.65(17) . . . . ?
C00H P002 C00K C00R -103.71(18) . . . . ?
C007 C00G C00M C00P 0.2(3) . . . . ?
C00B C00E C00N C013 -54.1(3) . . . . ?
C00S C00J C00O C00W 2.5(3) . . . . ?
C00R C00J C00O C00W -178.9(2) . . . . ?
C00G C00M C00P C00C 0.6(3) . . . . ?
C00G C00M C00P Cl03 -178.09(17) . . . . ?
C00A C00C C00P C00M 0.0(3) . . . . ?
C00A C00C C00P Cl03 178.78(17) . . . . ?
C00S C00J C00R C00V 123.4(2) . . . . ?
C00O C00J C00R C00V -55.2(3) . . . . ?
C00S C00J C00R C00K -165.4(2) . . . . ?
C00O C00J C00R C00K 16.0(3) . . . . ?
C00V C00K C00R C00J -109.3(3) . . . . ?
P002 C00K C00R C00J 140.9(2) . . . . ?
P002 C00K C00R C00V -109.8(2) . . . . ?
C00O C00J C00S C00Y -1.9(3) . . . . ?
C00R C00J C00S C00Y 179.4(2) . . . . ?
C00B C008 C00T C013 55.9(3) . . . . ?
C011 C00D C00U C016 55.3(3) . . . . ?
P001 C00D C00U C016 178.38(17) . . . . ?
C00J C00R C00V C00K 111.3(2) . . . . ?
P002 C00K C00V C00R 108.8(2) . . . . ?
C00J C00O C00W C00Q -1.6(4) . . . . ?
C00Y C00Q C00W C00O 0.0(4) . . . . ?
Cl04 C00Q C00W C00O 178.70(18) . . . . ?
C019 C00L C00X C014 -53.5(3) . . . . ?
C019 C00L C00X P002 -177.58(16) . . . . ?
O006 P002 C00X C00L 170.28(16) . . . . ?
C00K P002 C00X C00L 46.41(19) . . . . ?
C00H P002 C00X C00L -65.4(2) . . . . ?
O006 P002 C00X C014 45.2(2) . . . . ?
C00K P002 C00X C014 -78.7(2) . . . . ?
C00H P002 C00X C014 169.52(18) . . . . ?
C00W C00Q C00Y C00S 0.6(4) . . . . ?
Cl04 C00Q C00Y C00S -178.09(19) . . . . ?
C00J C00S C00Y C00Q 0.4(4) . . . . ?
C00U C00D C011 C01A -55.3(3) . . . . ?
P001 C00D C011 C01A -178.79(18) . . . . ?
C015 C00H C012 C01C 55.2(3) . . . . ?
P002 C00H C012 C01C 178.65(18) . . . . ?
C00E C00N C013 C00T 57.4(2) . . . . ?
C008 C00T C013 C00N -58.1(3) . . . . ?
C00L C00X C014 C018 52.2(3) . . . . ?
P002 C00X C014 C018 178.0(2) . . . . ?
C012 C00H C015 C01B -55.7(3) . . . . ?
P002 C00H C015 C01B -179.14(18) . . . . ?
C01A C00Z C016 C00U 56.4(3) . . . . ?
C00D C00U C016 C00Z -56.4(3) . . . . ?
C019 C017 C018 C014 57.2(3) . . . . ?
C00X C014 C018 C017 -54.1(3) . . . . ?
C018 C017 C019 C00L -58.0(3) . . . . ?
C00X C00L C019 C017 56.2(3) . . . . ?
C016 C00Z C01A C011 -55.6(3) . . . . ?
C00D C011 C01A C00Z 55.6(3) . . . . ?
C01C C010 C01B C015 -56.1(3) . . . . ?
C00H C015 C01B C010 56.5(3) . . . . ?
C01B C010 C01C C012 56.6(3) . . . . ?
C00H C012 C01C C010 -56.3(3) . . . . ?
