#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:26:27 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/32/7133221.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_7133221
loop_
_publ_author_name
'Zhou, Xiaocong'
'Wang, Jian'
'Ma, Dumei'
'Shen, Yirui'
'Zhao, Yufen'
'Wu, Ju'
_publ_section_title
;
 Electrochemical synthesis of phosphorylated azaspiro[4.5]di/trienones
 through dearomative spirocyclization.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7351
_journal_page_last               7354
_journal_paper_doi               10.1039/d4cc02638a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H35 N2 O4 P, C H Cl3'
_chemical_formula_sum            'C41 H35 Cl3 N0.5 O5 P'
_chemical_formula_weight         752.01
_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_date             2024-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-26 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.7810(10)
_cell_angle_beta                 98.9850(10)
_cell_angle_gamma                114.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7184(2)
_cell_length_b                   12.5450(2)
_cell_length_c                   14.6960(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      3.19
_cell_volume                     1853.15(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.730
_diffrn_reflns_theta_max         66.730
_diffrn_reflns_theta_min         3.190
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8948.
The λ/2 correction factor is Not present.
;
_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    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             781
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0378
_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)+(0.0481P)²+0.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             6548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02638a2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7133221--7133223.cif.'
_cod_original_cell_volume        1853.15(5)
_cod_original_formula_sum        'C41 H35 Cl3 N0.50 O5 P'
_cod_database_code               7133221
_shelx_shelxl_version_number     2018/3
_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   0.826
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N009, C00M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N009, C00R
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N008, C00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C01C, C018
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N009) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C00C) \\sim Ueq, Uanis(N008) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C00K(H00K), C015(H015)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00I(H00I), C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01J), C01B(H01K), C01C(H01L), C01D(H01M),
 C01E(H01N)
4.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.67838(4) 0.81276(4) 0.37654(3) 0.02904(12) Uani 1 1 d . . . . .
Cl02 Cl 0.87202(6) 1.12693(6) 0.67353(5) 0.06489(18) Uani 1 1 d . . . . .
Cl03 Cl 0.63474(6) 1.05320(7) 0.73156(5) 0.0690(2) Uani 1 1 d . . . . .
Cl04 Cl 0.77206(7) 0.90892(6) 0.73451(5) 0.06891(19) Uani 1 1 d . . . . .
O005 O 0.58377(11) 0.62724(12) 0.15225(8) 0.0311(3) Uani 1 1 d . . . . .
O006 O 0.65968(13) 0.88339(13) 0.46151(9) 0.0414(3) Uani 1 1 d . . . . .
O007 O 0.45128(15) 0.35415(14) 0.18745(9) 0.0424(3) Uani 1 1 d . . . . .
N008 N 0.37668(13) 0.52843(13) 0.16672(10) 0.0256(3) Uani 1 1 d . U . . .
N009 N 0.45454(14) 0.30753(14) 0.03085(10) 0.0305(3) Uani 1 1 d . U . . .
H009 H 0.428543 0.314442 -0.026175 0.037 Uiso 1 1 calc R U . . .
O00A O -0.05640(15) 0.37168(15) 0.29194(14) 0.0575(4) Uani 1 1 d . . . . .
C00B C 0.41657(16) 0.63479(15) 0.32770(11) 0.0243(3) Uani 1 1 d . . . . .
C00C C 0.50440(16) 0.61442(15) 0.19998(12) 0.0258(3) Uani 1 1 d . U . . .
C00D C 0.39552(16) 0.66281(16) 0.42464(12) 0.0278(4) Uani 1 1 d . . . . .
C00E C 0.30652(16) 0.52961(15) 0.24178(12) 0.0257(3) Uani 1 1 d . . . . .
C00F C 0.52661(16) 0.68296(16) 0.30120(12) 0.0258(3) Uani 1 1 d . . . . .
C00G C 0.73719(16) 0.90522(16) 0.29901(12) 0.0294(4) Uani 1 1 d . . . . .
C00H C 0.19713(18) 0.34405(17) 0.04093(12) 0.0314(4) Uani 1 1 d . . . . .
C00I C 0.25698(18) 0.41456(16) 0.27177(12) 0.0297(4) Uani 1 1 d . . . . .
H00I H 0.310372 0.375139 0.278395 0.036 Uiso 1 1 calc R U . . .
C00J C 0.20322(17) 0.56810(17) 0.21537(12) 0.0304(4) Uani 1 1 d . . . . .
H00J H 0.222099 0.631667 0.185609 0.036 Uiso 1 1 calc R U . . .
C00K C 0.34272(17) 0.42624(16) 0.08039(12) 0.0280(4) Uani 1 1 d . . . . .
H00K H 0.373540 0.463139 0.029169 0.034 Uiso 1 1 calc R U . . .
C00L C 0.08693(18) 0.51755(18) 0.23163(14) 0.0356(4) Uani 1 1 d . . . . .
H00L H 0.027283 0.548508 0.216141 0.043 Uiso 1 1 calc R U . . .
C00M C 0.42188(17) 0.35816(16) 0.10476(12) 0.0297(4) Uani 1 1 d . U . . .
C00N C 0.78753(17) 0.75061(18) 0.40675(13) 0.0344(4) Uani 1 1 d . . . . .
C00O C 0.14108(19) 0.36586(17) 0.28940(14) 0.0352(4) Uani 1 1 d . . . . .
H00O H 0.117738 0.297071 0.313388 0.042 Uiso 1 1 calc R U . . .
C00P C 0.70083(18) 0.99789(18) 0.29894(14) 0.0372(4) Uani 1 1 d . . . . .
H00P H 0.645302 1.007596 0.336987 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.8182(2) 0.8920(2) 0.24315(15) 0.0410(5) Uani 1 1 d . . . . .
H00Q H 0.843473 0.829011 0.242355 0.049 Uiso 1 1 calc R U . . .
C00R C 0.53201(19) 0.24039(18) 0.03929(14) 0.0352(4) Uani 1 1 d . U . . .
C00S C 0.04837(18) 0.41465(18) 0.27311(14) 0.0371(4) Uani 1 1 d . . . . .
C00T C 0.1368(2) 0.22730(18) 0.05026(15) 0.0400(4) Uani 1 1 d . . . . .
H00T H 0.187001 0.196116 0.082477 0.048 Uiso 1 1 calc R U . . .
C00U C 0.3184(2) 0.7166(2) 0.44664(15) 0.0440(5) Uani 1 1 d . . . . .
H00U H 0.275586 0.738441 0.398802 0.053 Uiso 1 1 calc R U . . .
C00V C 0.4582(2) 0.6330(2) 0.49624(14) 0.0439(5) Uani 1 1 d . . . . .
H00V H 0.512580 0.596590 0.481954 0.053 Uiso 1 1 calc R U . . .
C00W C 0.7448(2) 1.0754(2) 0.24411(16) 0.0457(5) Uani 1 1 d . . . . .
H00W H 0.719335 1.138120 0.244165 0.055 Uiso 1 1 calc R U . . .
C00X C 0.8257(2) 1.0621(2) 0.18926(16) 0.0471(5) Uani 1 1 d . . . . .
H00X H 0.856500 1.115998 0.151806 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.8880(2) 0.8182(2) 0.49163(15) 0.0472(5) Uani 1 1 d . . . . .
H00Y H 0.898713 0.894818 0.528774 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.8622(2) 0.9708(2) 0.18846(16) 0.0491(5) Uani 1 1 d . . . . .
H00Z H 0.917856 0.961772 0.150239 0.059 Uiso 1 1 calc R U . . .
C010 C 0.0029(2) 0.1556(2) 0.01257(17) 0.0489(5) Uani 1 1 d . . . . .
H010 H -0.037657 0.075506 0.019018 0.059 Uiso 1 1 calc R U . . .
C011 C 0.5528(2) 0.2046(2) -0.06001(15) 0.0469(5) Uani 1 1 d . . . . .
H01A H 0.468178 0.156821 -0.108362 0.070 Uiso 1 1 calc R U . . .
H01B H 0.598966 0.154952 -0.059287 0.070 Uiso 1 1 calc R U . . .
H01C H 0.604516 0.278848 -0.076215 0.070 Uiso 1 1 calc R U . . .
C012 C 0.4569(2) 0.1256(2) 0.06775(17) 0.0504(5) Uani 1 1 d . . . . .
H01D H 0.438242 0.149408 0.129312 0.076 Uiso 1 1 calc R U . . .
H01E H 0.509274 0.082399 0.074507 0.076 Uiso 1 1 calc R U . . .
H01F H 0.374840 0.071470 0.017693 0.076 Uiso 1 1 calc R U . . .
C013 C 0.6636(2) 0.3231(2) 0.11348(16) 0.0490(5) Uani 1 1 d . . . . .
H01G H 0.708167 0.398626 0.096474 0.074 Uiso 1 1 calc R U . . .
H01H H 0.716976 0.280134 0.113951 0.074 Uiso 1 1 calc R U . . .
H01I H 0.650264 0.343587 0.177647 0.074 Uiso 1 1 calc R U . . .
C014 C 0.1212(2) 0.3867(2) -0.00612(16) 0.0506(6) Uani 1 1 d . . . . .
H014 H 0.161206 0.466264 -0.013650 0.061 Uiso 1 1 calc R U . . .
C015 C 0.7313(2) 1.0014(2) 0.67484(15) 0.0442(5) Uani 1 1 d . . . . .
H015 H 0.680407 0.951216 0.606695 0.053 Uiso 1 1 calc R U . . .
C016 C 0.7740(2) 0.6395(2) 0.35330(18) 0.0519(6) Uani 1 1 d . . . . .
H016 H 0.705671 0.593062 0.295397 0.062 Uiso 1 1 calc R U . . .
C017 C -0.0714(2) 0.1992(2) -0.03383(17) 0.0553(6) Uani 1 1 d . . . . .
H017 H -0.162763 0.149598 -0.059728 0.066 Uiso 1 1 calc R U . . .
C018 C 0.3034(2) 0.7390(3) 0.53998(18) 0.0608(6) Uani 1 1 d . U . . .
H018 H 0.249906 0.776104 0.555392 0.073 Uiso 1 1 calc R U . . .
C019 C 0.9721(2) 0.7729(3) 0.52147(18) 0.0605(7) Uani 1 1 d . . . . .
H019 H 1.040613 0.818620 0.579309 0.073 Uiso 1 1 calc R U . . .
C01A C 0.9568(2) 0.6619(3) 0.4677(2) 0.0603(7) Uani 1 1 d . . . . .
H01J H 1.014347 0.631085 0.489091 0.072 Uiso 1 1 calc R U . . .
C01B C 0.4417(3) 0.6558(3) 0.58790(16) 0.0594(7) Uani 1 1 d . . . . .
H01K H 0.484489 0.634847 0.636367 0.071 Uiso 1 1 calc R U . . .
C01C C 0.3644(3) 0.7084(3) 0.60913(17) 0.0631(7) Uani 1 1 d . U . . .
H01L H 0.353072 0.723734 0.672272 0.076 Uiso 1 1 calc R U . . .
C01D C -0.0121(2) 0.3154(3) -0.04239(19) 0.0658(7) Uani 1 1 d . . . . .
H01M H -0.062886 0.346925 -0.073390 0.079 Uiso 1 1 calc R U . . .
C01E C 0.8590(2) 0.5956(2) 0.3835(2) 0.0605(7) Uani 1 1 d . . . . .
H01N H 0.849847 0.519695 0.346060 0.073 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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O006 P001 C00F 112.03(8) . . ?
O006 P001 C00G 111.06(8) . . ?
O006 P001 C00N 113.80(9) . . ?
C00G P001 C00F 105.04(8) . . ?
C00N P001 C00F 105.89(9) . . ?
C00N P001 C00G 108.51(8) . . ?
C00C N008 C00E 112.07(13) . . ?
C00C N008 C00K 116.36(14) . . ?
C00K N008 C00E 127.65(13) . . ?
C00M N009 H009 118.1 . . ?
C00M N009 C00R 123.72(15) . . ?
C00R N009 H009 118.1 . . ?
C00D C00B C00E 120.94(14) . . ?
C00F C00B C00D 128.66(16) . . ?
C00F C00B C00E 110.17(14) . . ?
O005 C00C N008 124.06(15) . . ?
O005 C00C C00F 128.23(16) . . ?
N008 C00C C00F 107.69(14) . . ?
C00U C00D C00B 123.29(17) . . ?
C00U C00D C00V 119.17(17) . . ?
C00V C00D C00B 117.53(16) . . ?
N008 C00E C00B 100.91(13) . . ?
N008 C00E C00I 114.90(14) . . ?
N008 C00E C00J 111.04(13) . . ?
C00I C00E C00B 108.24(13) . . ?
C00I C00E C00J 112.98(14) . . ?
C00J C00E C00B 107.82(14) . . ?
C00B C00F P001 125.54(13) . . ?
C00B C00F C00C 109.10(15) . . ?
C00C C00F P001 125.35(12) . . ?
C00P C00G P001 116.60(14) . . ?
C00Q C00G P001 124.15(15) . . ?
C00Q C00G C00P 119.21(17) . . ?
C00T C00H C00K 122.47(17) . . ?
C014 C00H C00K 119.09(17) . . ?
C014 C00H C00T 118.44(18) . . ?
C00E C00I H00I 118.8 . . ?
C00O C00I C00E 122.44(17) . . ?
C00O C00I H00I 118.8 . . ?
C00E C00J H00J 118.4 . . ?
C00L C00J C00E 123.20(16) . . ?
C00L C00J H00J 118.4 . . ?
N008 C00K C00H 112.87(14) . . ?
N008 C00K H00K 107.1 . . ?
N008 C00K C00M 107.94(13) . . ?
C00H C00K H00K 107.1 . . ?
C00H C00K C00M 114.23(15) . . ?
C00M C00K H00K 107.1 . . ?
C00J C00L H00L 119.3 . . ?
C00J C00L C00S 121.49(17) . . ?
C00S C00L H00L 119.3 . . ?
O007 C00M N009 124.41(17) . . ?
O007 C00M C00K 120.33(16) . . ?
N009 C00M C00K 115.26(14) . . ?
C00Y C00N P001 116.57(17) . . ?
C016 C00N P001 124.01(15) . . ?
C016 C00N C00Y 119.37(19) . . ?
C00I C00O H00O 118.9 . . ?
C00I C00O C00S 122.27(17) . . ?
C00S C00O H00O 118.9 . . ?
C00G C00P H00P 119.8 . . ?
C00W C00P C00G 120.47(19) . . ?
C00W C00P H00P 119.8 . . ?
C00G C00Q H00Q 120.1 . . ?
C00Z C00Q C00G 119.8(2) . . ?
C00Z C00Q H00Q 120.1 . . ?
N009 C00R C011 106.35(15) . . ?
N009 C00R C012 109.79(16) . . ?
N009 C00R C013 110.38(16) . . ?
C011 C00R C012 110.18(17) . . ?
C011 C00R C013 109.58(17) . . ?
C013 C00R C012 110.48(17) . . ?
O00A C00S C00L 121.44(19) . . ?
O00A C00S C00O 121.96(19) . . ?
C00O C00S C00L 116.60(16) . . ?
C00H C00T H00T 119.9 . . ?
C00H C00T C010 120.1(2) . . ?
C010 C00T H00T 119.9 . . ?
C00D C00U H00U 120.3 . . ?
C00D C00U C018 119.4(2) . . ?
C018 C00U H00U 120.3 . . ?
C00D C00V H00V 119.8 . . ?
C01B C00V C00D 120.4(2) . . ?
C01B C00V H00V 119.8 . . ?
C00P C00W H00W 120.0 . . ?
C00X C00W C00P 120.0(2) . . ?
C00X C00W H00W 120.0 . . ?
C00W C00X H00X 119.9 . . ?
C00W C00X C00Z 120.2(2) . . ?
C00Z C00X H00X 119.9 . . ?
C00N C00Y H00Y 120.2 . . ?
C019 C00Y C00N 119.6(2) . . ?
C019 C00Y H00Y 120.2 . . ?
C00Q C00Z H00Z 119.8 . . ?
C00X C00Z C00Q 120.3(2) . . ?
C00X C00Z H00Z 119.8 . . ?
C00T C010 H010 119.6 . . ?
C017 C010 C00T 120.8(2) . . ?
C017 C010 H010 119.6 . . ?
C00R C011 H01A 109.5 . . ?
C00R C011 H01B 109.5 . . ?
C00R C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00R C012 H01D 109.5 . . ?
C00R C012 H01E 109.5 . . ?
C00R C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00R C013 H01G 109.5 . . ?
C00R C013 H01H 109.5 . . ?
C00R C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00H C014 H014 119.5 . . ?
C00H C014 C01D 121.1(2) . . ?
C01D C014 H014 119.5 . . ?
Cl02 C015 Cl03 109.93(13) . . ?
Cl02 C015 Cl04 110.68(12) . . ?
Cl02 C015 H015 108.7 . . ?
Cl03 C015 Cl04 110.14(12) . . ?
Cl03 C015 H015 108.7 . . ?
Cl04 C015 H015 108.7 . . ?
C00N C016 H016 119.7 . . ?
C01E C016 C00N 120.5(2) . . ?
C01E C016 H016 119.7 . . ?
C010 C017 H017 120.4 . . ?
C010 C017 C01D 119.2(2) . . ?
C01D C017 H017 120.4 . . ?
C00U C018 H018 119.6 . . ?
C01C C018 C00U 120.8(2) . . ?
C01C C018 H018 119.6 . . ?
C00Y C019 H019 119.8 . . ?
C01A C019 C00Y 120.3(2) . . ?
C01A C019 H019 119.8 . . ?
C019 C01A H01J 119.8 . . ?
C01E C01A C019 120.4(2) . . ?
C01E C01A H01J 119.8 . . ?
C00V C01B H01K 119.9 . . ?
C01C C01B C00V 120.2(2) . . ?
C01C C01B H01K 119.9 . . ?
C018 C01C H01L 120.0 . . ?
C01B C01C C018 120.1(2) . . ?
C01B C01C H01L 120.0 . . ?
C014 C01D H01M 119.8 . . ?
C017 C01D C014 120.3(2) . . ?
C017 C01D H01M 119.8 . . ?
C016 C01E H01N 120.1 . . ?
C01A C01E C016 119.8(3) . . ?
C01A C01E H01N 120.1 . . ?
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 O006 1.4790(13) . ?
P001 C00F 1.8135(17) . ?
P001 C00G 1.8001(18) . ?
P001 C00N 1.798(2) . ?
Cl02 C015 1.752(2) . ?
Cl03 C015 1.755(2) . ?
Cl04 C015 1.757(2) . ?
O005 C00C 1.228(2) . ?
O007 C00M 1.227(2) . ?
N008 C00C 1.364(2) . ?
N008 C00E 1.476(2) . ?
N008 C00K 1.472(2) . ?
N009 H009 0.8800 . ?
N009 C00M 1.334(2) . ?
N009 C00R 1.480(2) . ?
O00A C00S 1.222(2) . ?
C00B C00D 1.480(2) . ?
C00B C00E 1.549(2) . ?
C00B C00F 1.337(2) . ?
C00C C00F 1.480(2) . ?
C00D C00U 1.373(3) . ?
C00D C00V 1.391(3) . ?
C00E C00I 1.503(2) . ?
C00E C00J 1.504(2) . ?
C00G C00P 1.394(3) . ?
C00G C00Q 1.386(3) . ?
C00H C00K 1.516(2) . ?
C00H C00T 1.385(3) . ?
C00H C014 1.382(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.331(3) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.328(3) . ?
C00K H00K 1.0000 . ?
C00K C00M 1.548(2) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.472(3) . ?
C00N C00Y 1.394(3) . ?
C00N C016 1.384(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.464(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.377(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Z 1.386(3) . ?
C00R C011 1.525(3) . ?
C00R C012 1.527(3) . ?
C00R C013 1.527(3) . ?
C00T H00T 0.9500 . ?
C00T C010 1.390(3) . ?
C00U H00U 0.9500 . ?
C00U C018 1.397(3) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.380(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.375(3) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.378(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.384(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C017 1.372(4) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H014 0.9500 . ?
C014 C01D 1.382(3) . ?
C015 H015 1.0000 . ?
C016 H016 0.9500 . ?
C016 C01E 1.383(3) . ?
C017 H017 0.9500 . ?
C017 C01D 1.373(4) . ?
C018 H018 0.9500 . ?
C018 C01C 1.361(4) . ?
C019 H019 0.9500 . ?
C019 C01A 1.376(4) . ?
C01A H01J 0.9500 . ?
C01A C01E 1.373(4) . ?
C01B H01K 0.9500 . ?
C01B C01C 1.361(4) . ?
C01C H01L 0.9500 . ?
C01D H01M 0.9500 . ?
C01E H01N 0.9500 . ?
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
P001 C00G C00P C00W 177.94(16) . . . . ?
P001 C00G C00Q C00Z -177.59(16) . . . . ?
P001 C00N C00Y C019 177.11(17) . . . . ?
P001 C00N C016 C01E -177.33(19) . . . . ?
O005 C00C C00F P001 5.0(3) . . . . ?
O005 C00C C00F C00B -175.77(17) . . . . ?
O006 P001 C00F C00B -16.29(18) . . . . ?
O006 P001 C00F C00C 162.87(14) . . . . ?
O006 P001 C00G C00P -29.14(16) . . . . ?
O006 P001 C00G C00Q 148.73(16) . . . . ?
O006 P001 C00N C00Y -31.46(18) . . . . ?
O006 P001 C00N C016 145.92(18) . . . . ?
N008 C00C C00F P001 -176.59(12) . . . . ?
N008 C00C C00F C00B 2.69(19) . . . . ?
N008 C00E C00I C00O -140.09(17) . . . . ?
N008 C00E C00J C00L 140.95(18) . . . . ?
N008 C00K C00M O007 31.0(2) . . . . ?
N008 C00K C00M N009 -148.47(15) . . . . ?
C00B C00D C00U C018 179.6(2) . . . . ?
C00B C00D C00V C01B -179.5(2) . . . . ?
C00B C00E C00I C00O 108.04(19) . . . . ?
C00B C00E C00J C00L -109.39(19) . . . . ?
C00C N008 C00E C00B 0.62(17) . . . . ?
C00C N008 C00E C00I -115.54(16) . . . . ?
C00C N008 C00E C00J 114.70(16) . . . . ?
C00C N008 C00K C00H -172.70(14) . . . . ?
C00C N008 C00K C00M 60.09(18) . . . . ?
C00D C00B C00E N008 -173.90(14) . . . . ?
C00D C00B C00E C00I -52.9(2) . . . . ?
C00D C00B C00E C00J 69.62(19) . . . . ?
C00D C00B C00F P001 -8.5(3) . . . . ?
C00D C00B C00F C00C 172.21(16) . . . . ?
C00D C00U C018 C01C 0.1(4) . . . . ?
C00D C00V C01B C01C -0.3(4) . . . . ?
C00E N008 C00C O005 176.58(15) . . . . ?
C00E N008 C00C C00F -1.96(18) . . . . ?
C00E N008 C00K C00H 31.6(2) . . . . ?
C00E N008 C00K C00M -95.66(18) . . . . ?
C00E C00B C00D C00U -71.6(2) . . . . ?
C00E C00B C00D C00V 108.7(2) . . . . ?
C00E C00B C00F P001 176.97(12) . . . . ?
C00E C00B C00F C00C -2.31(19) . . . . ?
C00E C00I C00O C00S 5.3(3) . . . . ?
C00E C00J C00L C00S -3.0(3) . . . . ?
C00F P001 C00G C00P 92.16(15) . . . . ?
C00F P001 C00G C00Q -89.97(17) . . . . ?
C00F P001 C00N C00Y -154.95(15) . . . . ?
C00F P001 C00N C016 22.4(2) . . . . ?
C00F C00B C00D C00U 114.4(2) . . . . ?
C00F C00B C00D C00V -65.3(3) . . . . ?
C00F C00B C00E N008 1.12(17) . . . . ?
C00F C00B C00E C00I 122.11(15) . . . . ?
C00F C00B C00E C00J -115.37(16) . . . . ?
C00G P001 C00F C00B -136.96(15) . . . . ?
C00G P001 C00F C00C 42.20(16) . . . . ?
C00G P001 C00N C00Y 92.73(16) . . . . ?
C00G P001 C00N C016 -89.89(19) . . . . ?
C00G C00P C00W C00X -0.3(3) . . . . ?
C00G C00Q C00Z C00X -0.1(3) . . . . ?
C00H C00K C00M O007 -95.4(2) . . . . ?
C00H C00K C00M N009 85.11(18) . . . . ?
C00H C00T C010 C017 -0.3(3) . . . . ?
C00H C014 C01D C017 -1.2(4) . . . . ?
C00I C00E C00J C00L 10.2(2) . . . . ?
C00I C00O C00S O00A -177.9(2) . . . . ?
C00I C00O C00S C00L 2.8(3) . . . . ?
C00J C00E C00I C00O -11.3(2) . . . . ?
C00J C00L C00S O00A 176.8(2) . . . . ?
C00J C00L C00S C00O -3.9(3) . . . . ?
C00K N008 C00C O005 17.1(2) . . . . ?
C00K N008 C00C C00F -161.41(13) . . . . ?
C00K N008 C00E C00B 157.21(15) . . . . ?
C00K N008 C00E C00I 41.1(2) . . . . ?
C00K N008 C00E C00J -88.71(19) . . . . ?
C00K C00H C00T C010 -179.89(17) . . . . ?
C00K C00H C014 C01D -179.3(2) . . . . ?
C00M N009 C00R C011 -176.97(17) . . . . ?
C00M N009 C00R C012 63.8(2) . . . . ?
C00M N009 C00R C013 -58.2(2) . . . . ?
C00N P001 C00F C00B 108.31(16) . . . . ?
C00N P001 C00F C00C -72.53(16) . . . . ?
C00N P001 C00G C00P -154.95(14) . . . . ?
C00N P001 C00G C00Q 22.92(19) . . . . ?
C00N C00Y C019 C01A 0.1(3) . . . . ?
C00N C016 C01E C01A 0.8(4) . . . . ?
C00P C00G C00Q C00Z 0.2(3) . . . . ?
C00P C00W C00X C00Z 0.4(3) . . . . ?
C00Q C00G C00P C00W 0.0(3) . . . . ?
C00R N009 C00M O007 -0.5(3) . . . . ?
C00R N009 C00M C00K 178.89(15) . . . . ?
C00T C00H C00K N008 -107.16(19) . . . . ?
C00T C00H C00K C00M 16.7(2) . . . . ?
C00T C00H C014 C01D 0.6(3) . . . . ?
C00T C010 C017 C01D -0.3(4) . . . . ?
C00U C00D C00V C01B 0.8(3) . . . . ?
C00U C018 C01C C01B 0.3(4) . . . . ?
C00V C00D C00U C018 -0.7(3) . . . . ?
C00V C01B C01C C018 -0.2(4) . . . . ?
C00W C00X C00Z C00Q -0.2(3) . . . . ?
C00Y C00N C016 C01E 0.0(3) . . . . ?
C00Y C019 C01A C01E 0.7(4) . . . . ?
C010 C017 C01D C014 1.1(4) . . . . ?
C014 C00H C00K N008 72.8(2) . . . . ?
C014 C00H C00K C00M -163.41(18) . . . . ?
C014 C00H C00T C010 0.2(3) . . . . ?
C016 C00N C00Y C019 -0.4(3) . . . . ?
C019 C01A C01E C016 -1.1(4) . . . . ?
