 
data_pv1007_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
'2(C17 H25 Cl2 N O7), H2 O'
_chemical_formula_sum
 'C17 H26 Cl2 N O7.50' 
_chemical_formula_weight          435.29

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'
 'N'  'N'   0.0061   0.0033
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    31.4309(9)
_cell_length_b                    12.0536(3)
_cell_length_c                    25.2006(8)
_cell_angle_alpha                 90
_cell_angle_beta                  118.833(4)
_cell_angle_gamma                 90
_cell_volume                      8363.8(5)
_cell_formula_units_Z             16
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used   7600
_cell_measurement_theta_min     2.3200
_cell_measurement_theta_max     31.2900
 
_exptl_crystal_description          plate
_exptl_crystal_colour               'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.383          
_exptl_crystal_F_000              3664
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     0.350
_shelx_estimated_absorpt_T_min    0.949
_shelx_estimated_absorpt_T_max    0.993
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_correction_T_min                   0.62729
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                      'Rotating Anode MicroMax-007HF DW 1.2 kW'
_diffrn_measurement_device_type     'AFC11 (Right): Eulerian 3 circle CCD'
_diffrn_measurement_method          'Profile data from ω-scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             20664
_diffrn_reflns_av_unetI/netI      0.0286
_diffrn_reflns_av_R_equivalents   0.0272
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          1.896
_diffrn_reflns_theta_max          25.348
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              7611
_reflns_number_gt                 6760
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0995P)²+34.3343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7611
_refine_ls_number_parameters      528
_refine_ls_number_restraints      454
_refine_ls_R_factor_all           0.0724
_refine_ls_R_factor_gt            0.0652
_refine_ls_wR_factor_ref          0.1817
_refine_ls_wR_factor_gt           0.1761
_refine_ls_goodness_of_fit_ref    1.058
_refine_ls_restrained_S_all       1.027
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_1 Cl 0.63994(4) -0.11559(7) 0.23963(4) 0.0321(2) Uani 1 1 d . . . . .
Cl2_1 Cl 0.68890(3) -0.09848(7) 0.37131(4) 0.0346(2) Uani 1 1 d . . . . .
O1_1 O 0.65293(7) 0.15814(18) 0.46893(9) 0.0201(5) Uani 1 1 d . . . . .
O2_1 O 0.58060(8) 0.15639(18) 0.50329(9) 0.0208(5) Uani 1 1 d . . . . .
O3_1 O 0.64263(9) 0.32897(18) 0.50542(10) 0.0266(5) Uani 1 1 d . . . . .
O4_1 O 0.65091(8) 0.06244(18) 0.57078(10) 0.0231(5) Uani 1 1 d . . . . .
O5_1 O 0.49094(9) -0.0723(2) 0.33484(11) 0.0311(6) Uani 1 1 d . . . . .
O6_1 O 0.59799(8) 0.10345(17) 0.24061(9) 0.0203(5) Uani 1 1 d . . . . .
O7_1 O 0.54829(9) 0.25012(19) 0.20411(11) 0.0276(5) Uani 1 1 d . . . . .
N1_1 N 0.60107(10) 0.2289(2) 0.30644(12) 0.0218(6) Uani 1 1 d . . . . .
H1_1 H 0.598668 0.294594 0.319991 0.026 Uiso 1 1 calc R U . . .
C1_1 C 0.60054(11) 0.0761(2) 0.37265(13) 0.0171(6) Uani 1 1 d . . . . .
H1A_1 H 0.617026 0.003713 0.389661 0.020 Uiso 1 1 calc R U . . .
C2_1 C 0.60254(11) 0.1458(2) 0.42475(13) 0.0178(6) Uani 1 1 d . . . . .
H2_1 H 0.587871 0.220409 0.409268 0.021 Uiso 1 1 calc R U . . .
C3_1 C 0.66043(12) 0.2199(3) 0.52167(14) 0.0217(6) Uani 1 1 d . . . . .
C4_1 C 0.63007(12) 0.1689(3) 0.54917(13) 0.0220(6) Uani 1 1 d . . . . .
C5_1 C 0.57612(11) 0.0893(2) 0.45365(13) 0.0181(6) Uani 1 1 d . . . . .
H5_1 H 0.591570 0.015515 0.469671 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.52268(12) 0.0721(3) 0.41005(14) 0.0235(7) Uani 1 1 d . . . . .
H6A_1 H 0.506148 0.144706 0.396983 0.028 Uiso 1 1 calc R U . . .
H6AB_1 H 0.507379 0.030197 0.430217 0.028 Uiso 1 1 calc R U . . .
C7_1 C 0.51767(11) 0.0077(3) 0.35538(14) 0.0217(6) Uani 1 1 d . . . . .
C8_1 C 0.54687(11) 0.0523(3) 0.32659(14) 0.0208(6) Uani 1 1 d . . . . .
H8A_1 H 0.531556 0.121684 0.304654 0.025 Uiso 1 1 calc R U . . .
H8AB_1 H 0.545677 -0.002185 0.296506 0.025 Uiso 1 1 calc R U . . .
C9_1 C 0.71465(12) 0.2152(3) 0.56402(15) 0.0284(7) Uani 1 1 d . . . . .
H9A_1 H 0.722773 0.260544 0.599929 0.043 Uiso 1 1 calc R U . . .
H9B_1 H 0.731845 0.243788 0.543174 0.043 Uiso 1 1 calc R U . . .
H9C_1 H 0.724443 0.138185 0.576352 0.043 Uiso 1 1 calc R U . . .
C10_1 C 0.66711(14) 0.3971(3) 0.48206(18) 0.0357(8) Uani 1 1 d . . . . .
H10A_1 H 0.647943 0.464250 0.463961 0.054 Uiso 1 1 calc R U . . .
H10B_1 H 0.671003 0.355889 0.451156 0.054 Uiso 1 1 calc R U . . .
H10C_1 H 0.699140 0.417914 0.515064 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.62944(13) 0.2399(3) 0.59835(15) 0.0280(7) Uani 1 1 d . . . . .
H11A_1 H 0.662581 0.247538 0.631992 0.042 Uiso 1 1 calc R U . . .
H11B_1 H 0.608918 0.204694 0.612947 0.042 Uiso 1 1 calc R U . . .
H11C_1 H 0.616423 0.313418 0.581948 0.042 Uiso 1 1 calc R U . . .
C12_1 C 0.62544(14) -0.0063(3) 0.59248(16) 0.0305(8) Uani 1 1 d . . . . .
H12A_1 H 0.634599 -0.083971 0.592410 0.046 Uiso 1 1 calc R U . . .
H12B_1 H 0.590376 0.002181 0.566069 0.046 Uiso 1 1 calc R U . . .
H12C_1 H 0.633896 0.015902 0.633823 0.046 Uiso 1 1 calc R U . . .
C13_1 C 0.62892(11) 0.1368(2) 0.34539(14) 0.0189(6) Uani 1 1 d . . . . .
H13_1 H 0.660062 0.165915 0.379051 0.023 Uiso 1 1 calc R U . . .
C14_1 C 0.57960(11) 0.2015(2) 0.24757(14) 0.0198(6) Uani 1 1 d . . . . .
C15_1 C 0.63970(11) 0.0745(3) 0.29901(14) 0.0199(6) Uani 1 1 d . . . . .
C16_1 C 0.68477(13) 0.1189(3) 0.29893(17) 0.0290(7) Uani 1 1 d . . . . .
H16A_1 H 0.713699 0.093924 0.335576 0.044 Uiso 1 1 calc R U . . .
H16B_1 H 0.683769 0.200186 0.298078 0.044 Uiso 1 1 calc R U . . .
H16C_1 H 0.685987 0.091382 0.263100 0.044 Uiso 1 1 calc R U . . .
C17_1 C 0.63869(13) -0.0526(3) 0.30305(14) 0.0229(7) Uani 1 1 d . . . . .
H17_1 H 0.608084 -0.075121 0.303082 0.027 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.59233(3) 0.77019(8) 0.46292(5) 0.0385(2) Uani 1 1 d . . . . .
Cl2_2 Cl 0.49754(4) 0.76504(8) 0.45804(4) 0.0368(2) Uani 1 1 d . . . . .
O1_2 O 0.37702(7) 0.52329(17) 0.33421(9) 0.0177(4) Uani 1 1 d . . . . .
O2_2 O 0.31621(7) 0.51356(17) 0.20898(9) 0.0198(5) Uani 1 1 d . . . . .
O3_2 O 0.34359(8) 0.34712(17) 0.30214(9) 0.0193(4) Uani 1 1 d . . . . .
O4_2 O 0.27801(8) 0.60254(18) 0.25697(11) 0.0243(5) Uani 1 1 d . . . . .
O5_2 O 0.42698(9) 0.7552(2) 0.19311(12) 0.0313(6) Uani 1 1 d . . . . .
O6_2 O 0.56086(8) 0.55923(17) 0.39364(10) 0.0213(5) Uani 1 1 d . . . . .
O7_2 O 0.56398(9) 0.41046(19) 0.34185(11) 0.0271(5) Uani 1 1 d . . . . .
N1_2 N 0.49947(9) 0.4410(2) 0.35999(11) 0.0187(5) Uani 1 1 d . . . . .
H1_2 H 0.484194 0.377066 0.348312 0.022 Uiso 1 1 calc R U . . .
C1_2 C 0.44268(11) 0.6015(2) 0.32329(13) 0.0167(6) Uani 1 1 d . . . . .
H1A_2 H 0.435526 0.672638 0.337853 0.020 Uiso 1 1 calc R U . . .
C2_2 C 0.39601(10) 0.5329(2) 0.29257(13) 0.0164(6) Uani 1 1 d . . . . .
H2_2 H 0.403493 0.457323 0.282836 0.020 Uiso 1 1 calc R U . . .
C3_2 C 0.33356(11) 0.4587(2) 0.31117(14) 0.0185(6) Uani 1 1 d . . . . .
C4_2 C 0.29484(11) 0.4989(2) 0.24693(14) 0.0195(6) Uani 1 1 d . . . . .
C5_2 C 0.35743(11) 0.5867(2) 0.23568(14) 0.0188(6) Uani 1 1 d . . . . .
H5_2 H 0.347443 0.658231 0.246526 0.023 Uiso 1 1 calc R U . . .
C6_2 C 0.37343(12) 0.6091(3) 0.18843(15) 0.0247(7) Uani 1 1 d . . . . .
H6A_2 H 0.378364 0.537999 0.172477 0.030 Uiso 1 1 calc R U . . .
H6AB_2 H 0.347963 0.651562 0.154226 0.030 Uiso 1 1 calc R U . . .
C7_2 C 0.42024(12) 0.6745(3) 0.21716(15) 0.0229(7) Uani 1 1 d . . . . .
C8_2 C 0.45961(11) 0.6288(3) 0.27637(14) 0.0194(6) Uani 1 1 d . . . . .
H8A_2 H 0.486344 0.683614 0.294379 0.023 Uiso 1 1 calc R U . . .
H8AB_2 H 0.472804 0.560508 0.267962 0.023 Uiso 1 1 calc R U . . .
C9_2 C 0.31615(12) 0.4688(3) 0.35794(15) 0.0251(7) Uani 1 1 d . . . . .
H9A_2 H 0.288320 0.419492 0.346795 0.038 Uiso 1 1 calc R U . . .
H9B_2 H 0.306437 0.545608 0.359164 0.038 Uiso 1 1 calc R U . . .
H9C_2 H 0.342512 0.447811 0.397921 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.37818(13) 0.2909(3) 0.35563(15) 0.0260(7) Uani 1 1 d . . . . .
H10A_2 H 0.386243 0.219106 0.344546 0.039 Uiso 1 1 calc R U . . .
H10B_2 H 0.364337 0.279205 0.382687 0.039 Uiso 1 1 calc R U . . .
H10C_2 H 0.407679 0.336024 0.376329 0.039 Uiso 1 1 calc R U . . .
C11_2 C 0.25351(11) 0.4168(3) 0.21475(15) 0.0243(7) Uani 1 1 d . . . . .
H11A_2 H 0.237024 0.405292 0.238852 0.036 Uiso 1 1 calc R U . . .
H11B_2 H 0.266508 0.346044 0.209769 0.036 Uiso 1 1 calc R U . . .
H11C_2 H 0.230334 0.446264 0.174868 0.036 Uiso 1 1 calc R U . . .
C12_2 C 0.24749(12) 0.6635(3) 0.20252(17) 0.0310(8) Uani 1 1 d . . . . .
H12A_2 H 0.226216 0.713221 0.209899 0.046 Uiso 1 1 calc R U . . .
H12B_2 H 0.227673 0.611506 0.169992 0.046 Uiso 1 1 calc R U . . .
H12C_2 H 0.267796 0.707285 0.190629 0.046 Uiso 1 1 calc R U . . .
C13_2 C 0.48129(11) 0.5365(2) 0.37878(13) 0.0172(6) Uani 1 1 d . . . . .
H13_2 H 0.466302 0.509931 0.403599 0.021 Uiso 1 1 calc R U . . .
C14_2 C 0.54236(11) 0.4630(2) 0.36277(14) 0.0202(6) Uani 1 1 d . . . . .
C15_2 C 0.53131(11) 0.5906(3) 0.42143(14) 0.0210(6) Uani 1 1 d . . . . .
C16_2 C 0.55418(13) 0.5375(3) 0.48442(15) 0.0314(8) Uani 1 1 d . . . . .
H16A_2 H 0.536543 0.561607 0.505558 0.047 Uiso 1 1 calc R U . . .
H16B_2 H 0.588247 0.560271 0.507659 0.047 Uiso 1 1 calc R U . . .
H16C_2 H 0.552372 0.456502 0.480347 0.047 Uiso 1 1 calc R U . . .
C17_2 C 0.53165(12) 0.7181(3) 0.42325(16) 0.0268(7) Uani 1 1 d . . . . .
H17_2 H 0.516037 0.746583 0.380729 0.032 Uiso 1 1 calc R U . . .
O1A O 0.30727(19) 0.1080(4) 0.4669(3) 0.0551(18) Uani 0.611(9) 1 d D . P A 1
H1O1 H 0.279(2) 0.137(6) 0.463(6) 0.083 Uiso 0.611(9) 1 d D U P A 1
H1O2 H 0.304(3) 0.0341(12) 0.466(5) 0.083 Uiso 0.611(9) 1 d D U P A 1
O1B O 0.2612(3) 0.0902(9) 0.4598(4) 0.057(3) Uani 0.389(9) 1 d D . P A 2
H2O1 H 0.253(5) 0.160(5) 0.464(6) 0.086 Uiso 0.389(9) 1 d D U P A 2
H2O2 H 0.239(4) 0.068(10) 0.422(3) 0.086 Uiso 0.389(9) 1 d D U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cl1_1 C17_1 1.787(3) . ?
Cl2_1 C17_1 1.771(3) . ?
O1_1 C2_1 1.438(4) . ?
O1_1 C3_1 1.440(4) . ?
O2_1 C4_1 1.429(4) . ?
O2_1 C5_1 1.438(3) . ?
O3_1 C3_1 1.410(4) . ?
O3_1 C10_1 1.432(4) . ?
O4_1 C4_1 1.424(4) . ?
O4_1 C12_1 1.431(4) . ?
O5_1 C7_1 1.219(4) . ?
O6_1 C14_1 1.364(4) . ?
O6_1 C15_1 1.465(4) . ?
O7_1 C14_1 1.213(4) . ?
N1_1 C14_1 1.341(4) . ?
N1_1 C13_1 1.461(4) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C2_1 1.534(4) . ?
C1_1 C8_1 1.545(4) . ?
C1_1 C13_1 1.547(4) . ?
C1_1 H1A_1 1.0000 . ?
C2_1 C5_1 1.506(4) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C9_1 1.514(5) . ?
C3_1 C4_1 1.551(4) . ?
C4_1 C11_1 1.514(4) . ?
C5_1 C6_1 1.514(4) . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.522(4) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6AB_1 0.9900 . ?
C7_1 C8_1 1.516(4) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C15_1 1.558(4) . ?
C13_1 H13_1 1.0000 . ?
C15_1 C16_1 1.515(4) . ?
C15_1 C17_1 1.536(4) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17_1 1.0000 . ?
Cl1_2 C17_2 1.787(3) . ?
Cl2_2 C17_2 1.773(3) . ?
O1_2 C3_2 1.430(3) . ?
O1_2 C2_2 1.440(3) . ?
O2_2 C4_2 1.420(4) . ?
O2_2 C5_2 1.438(4) . ?
O3_2 C3_2 1.424(3) . ?
O3_2 C10_2 1.430(4) . ?
O4_2 C4_2 1.426(4) . ?
O4_2 C12_2 1.440(4) . ?
O5_2 C7_2 1.218(4) . ?
O6_2 C14_2 1.361(4) . ?
O6_2 C15_2 1.457(4) . ?
O7_2 C14_2 1.219(4) . ?
N1_2 C14_2 1.342(4) . ?
N1_2 C13_2 1.462(4) . ?
N1_2 H1_2 0.8800 . ?
C1_2 C2_2 1.530(4) . ?
C1_2 C8_2 1.548(4) . ?
C1_2 C13_2 1.551(4) . ?
C1_2 H1A_2 1.0000 . ?
C2_2 C5_2 1.507(4) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C9_2 1.525(4) . ?
C3_2 C4_2 1.561(4) . ?
C4_2 C11_2 1.519(4) . ?
C5_2 C6_2 1.524(4) . ?
C5_2 H5_2 1.0000 . ?
C6_2 C7_2 1.511(5) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C7_2 C8_2 1.510(4) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C15_2 1.556(4) . ?
C13_2 H13_2 1.0000 . ?
C15_2 C16_2 1.532(5) . ?
C15_2 C17_2 1.537(4) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17_2 1.0000 . ?
O1A H1O1 0.899(10) . ?
O1A H1O2 0.897(10) . ?
O1B H2O1 0.901(10) . ?
O1B H2O2 0.899(10) . ?
 
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
C2_1 O1_1 C3_1 113.4(2) . . ?
C4_1 O2_1 C5_1 112.0(2) . . ?
C3_1 O3_1 C10_1 116.0(3) . . ?
C4_1 O4_1 C12_1 115.4(3) . . ?
C14_1 O6_1 C15_1 107.9(2) . . ?
C14_1 N1_1 C13_1 112.0(2) . . ?
C14_1 N1_1 H1_1 124.0 . . ?
C13_1 N1_1 H1_1 124.0 . . ?
C2_1 C1_1 C8_1 108.9(2) . . ?
C2_1 C1_1 C13_1 109.1(2) . . ?
C8_1 C1_1 C13_1 114.1(2) . . ?
C2_1 C1_1 H1A_1 108.2 . . ?
C8_1 C1_1 H1A_1 108.2 . . ?
C13_1 C1_1 H1A_1 108.2 . . ?
O1_1 C2_1 C5_1 109.3(2) . . ?
O1_1 C2_1 C1_1 107.1(2) . . ?
C5_1 C2_1 C1_1 111.2(2) . . ?
O1_1 C2_1 H2_1 109.7 . . ?
C5_1 C2_1 H2_1 109.7 . . ?
C1_1 C2_1 H2_1 109.7 . . ?
O3_1 C3_1 O1_1 110.4(2) . . ?
O3_1 C3_1 C9_1 113.2(3) . . ?
O1_1 C3_1 C9_1 105.0(3) . . ?
O3_1 C3_1 C4_1 104.8(3) . . ?
O1_1 C3_1 C4_1 110.2(2) . . ?
C9_1 C3_1 C4_1 113.3(3) . . ?
O4_1 C4_1 O2_1 109.5(2) . . ?
O4_1 C4_1 C11_1 112.4(3) . . ?
O2_1 C4_1 C11_1 106.5(3) . . ?
O4_1 C4_1 C3_1 105.0(2) . . ?
O2_1 C4_1 C3_1 110.1(2) . . ?
C11_1 C4_1 C3_1 113.3(3) . . ?
O2_1 C5_1 C2_1 108.7(2) . . ?
O2_1 C5_1 C6_1 108.5(2) . . ?
C2_1 C5_1 C6_1 112.9(2) . . ?
O2_1 C5_1 H5_1 108.9 . . ?
C2_1 C5_1 H5_1 108.9 . . ?
C6_1 C5_1 H5_1 108.9 . . ?
C5_1 C6_1 C7_1 108.7(3) . . ?
C5_1 C6_1 H6A_1 109.9 . . ?
C7_1 C6_1 H6A_1 109.9 . . ?
C5_1 C6_1 H6AB_1 109.9 . . ?
C7_1 C6_1 H6AB_1 109.9 . . ?
H6A_1 C6_1 H6AB_1 108.3 . . ?
O5_1 C7_1 C8_1 122.0(3) . . ?
O5_1 C7_1 C6_1 122.5(3) . . ?
C8_1 C7_1 C6_1 115.5(3) . . ?
C7_1 C8_1 C1_1 113.6(2) . . ?
C7_1 C8_1 H8A_1 108.9 . . ?
C1_1 C8_1 H8A_1 108.9 . . ?
C7_1 C8_1 H8AB_1 108.9 . . ?
C1_1 C8_1 H8AB_1 108.9 . . ?
H8A_1 C8_1 H8AB_1 107.7 . . ?
C3_1 C9_1 H9A_1 109.5 . . ?
C3_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C3_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
O3_1 C10_1 H10A_1 109.5 . . ?
O3_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
O3_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C4_1 C11_1 H11A_1 109.5 . . ?
C4_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C4_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
O4_1 C12_1 H12A_1 109.5 . . ?
O4_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
O4_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
N1_1 C13_1 C1_1 111.8(2) . . ?
N1_1 C13_1 C15_1 98.0(2) . . ?
C1_1 C13_1 C15_1 119.1(2) . . ?
N1_1 C13_1 H13_1 109.1 . . ?
C1_1 C13_1 H13_1 109.1 . . ?
C15_1 C13_1 H13_1 109.1 . . ?
O7_1 C14_1 N1_1 129.5(3) . . ?
O7_1 C14_1 O6_1 120.8(3) . . ?
N1_1 C14_1 O6_1 109.7(3) . . ?
O6_1 C15_1 C16_1 107.4(2) . . ?
O6_1 C15_1 C17_1 105.5(2) . . ?
C16_1 C15_1 C17_1 113.7(3) . . ?
O6_1 C15_1 C13_1 103.0(2) . . ?
C16_1 C15_1 C13_1 111.8(3) . . ?
C17_1 C15_1 C13_1 114.3(2) . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 Cl2_1 109.8(2) . . ?
C15_1 C17_1 Cl1_1 110.7(2) . . ?
Cl2_1 C17_1 Cl1_1 110.01(17) . . ?
C15_1 C17_1 H17_1 108.7 . . ?
Cl2_1 C17_1 H17_1 108.7 . . ?
Cl1_1 C17_1 H17_1 108.7 . . ?
C3_2 O1_2 C2_2 113.5(2) . . ?
C4_2 O2_2 C5_2 111.9(2) . . ?
C3_2 O3_2 C10_2 115.0(2) . . ?
C4_2 O4_2 C12_2 114.3(2) . . ?
C14_2 O6_2 C15_2 107.5(2) . . ?
C14_2 N1_2 C13_2 111.5(2) . . ?
C14_2 N1_2 H1_2 124.2 . . ?
C13_2 N1_2 H1_2 124.2 . . ?
C2_2 C1_2 C8_2 109.1(2) . . ?
C2_2 C1_2 C13_2 109.0(2) . . ?
C8_2 C1_2 C13_2 112.9(2) . . ?
C2_2 C1_2 H1A_2 108.6 . . ?
C8_2 C1_2 H1A_2 108.6 . . ?
C13_2 C1_2 H1A_2 108.6 . . ?
O1_2 C2_2 C5_2 107.5(2) . . ?
O1_2 C2_2 C1_2 107.9(2) . . ?
C5_2 C2_2 C1_2 112.6(2) . . ?
O1_2 C2_2 H2_2 109.6 . . ?
C5_2 C2_2 H2_2 109.6 . . ?
C1_2 C2_2 H2_2 109.6 . . ?
O3_2 C3_2 O1_2 109.7(2) . . ?
O3_2 C3_2 C9_2 112.9(3) . . ?
O1_2 C3_2 C9_2 105.7(2) . . ?
O3_2 C3_2 C4_2 104.4(2) . . ?
O1_2 C3_2 C4_2 111.5(2) . . ?
C9_2 C3_2 C4_2 112.7(3) . . ?
O2_2 C4_2 O4_2 110.3(2) . . ?
O2_2 C4_2 C11_2 106.4(2) . . ?
O4_2 C4_2 C11_2 111.7(2) . . ?
O2_2 C4_2 C3_2 110.6(2) . . ?
O4_2 C4_2 C3_2 105.0(2) . . ?
C11_2 C4_2 C3_2 113.0(3) . . ?
O2_2 C5_2 C2_2 108.2(2) . . ?
O2_2 C5_2 C6_2 107.8(2) . . ?
C2_2 C5_2 C6_2 113.7(2) . . ?
O2_2 C5_2 H5_2 109.0 . . ?
C2_2 C5_2 H5_2 109.0 . . ?
C6_2 C5_2 H5_2 109.0 . . ?
C7_2 C6_2 C5_2 109.3(3) . . ?
C7_2 C6_2 H6A_2 109.8 . . ?
C5_2 C6_2 H6A_2 109.8 . . ?
C7_2 C6_2 H6AB_2 109.8 . . ?
C5_2 C6_2 H6AB_2 109.8 . . ?
H6A_2 C6_2 H6AB_2 108.3 . . ?
O5_2 C7_2 C8_2 121.8(3) . . ?
O5_2 C7_2 C6_2 122.8(3) . . ?
C8_2 C7_2 C6_2 115.3(3) . . ?
C7_2 C8_2 C1_2 114.4(2) . . ?
C7_2 C8_2 H8A_2 108.7 . . ?
C1_2 C8_2 H8A_2 108.7 . . ?
C7_2 C8_2 H8AB_2 108.7 . . ?
C1_2 C8_2 H8AB_2 108.7 . . ?
H8A_2 C8_2 H8AB_2 107.6 . . ?
C3_2 C9_2 H9A_2 109.5 . . ?
C3_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C3_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
O3_2 C10_2 H10A_2 109.5 . . ?
O3_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
O3_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C4_2 C11_2 H11A_2 109.5 . . ?
C4_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C4_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
O4_2 C12_2 H12A_2 109.5 . . ?
O4_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
O4_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
N1_2 C13_2 C1_2 111.3(2) . . ?
N1_2 C13_2 C15_2 97.5(2) . . ?
C1_2 C13_2 C15_2 120.1(2) . . ?
N1_2 C13_2 H13_2 109.0 . . ?
C1_2 C13_2 H13_2 109.0 . . ?
C15_2 C13_2 H13_2 109.0 . . ?
O7_2 C14_2 N1_2 129.1(3) . . ?
O7_2 C14_2 O6_2 121.1(3) . . ?
N1_2 C14_2 O6_2 109.9(3) . . ?
O6_2 C15_2 C16_2 107.5(3) . . ?
O6_2 C15_2 C17_2 106.1(2) . . ?
C16_2 C15_2 C17_2 113.2(3) . . ?
O6_2 C15_2 C13_2 103.0(2) . . ?
C16_2 C15_2 C13_2 110.7(3) . . ?
C17_2 C15_2 C13_2 115.5(3) . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 Cl2_2 109.7(2) . . ?
C15_2 C17_2 Cl1_2 111.0(2) . . ?
Cl2_2 C17_2 Cl1_2 110.36(17) . . ?
C15_2 C17_2 H17_2 108.6 . . ?
Cl2_2 C17_2 H17_2 108.6 . . ?
Cl1_2 C17_2 H17_2 108.6 . . ?
H1O1 O1A H1O2 106(2) . . ?
H2O1 O1B H2O2 106(2) . . ?
 
_refine_diff_density_max    1.780
_refine_diff_density_min   -0.697
_refine_diff_density_rms    0.088



