#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000346.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_4000346
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034344a
_journal_year                    2004
_chemical_formula_sum            'C18 H37 Cl N2 O'
_chemical_formula_weight         332.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.188(3)
_cell_angle_beta                 92.688(4)
_cell_angle_gamma                108.799(3)
_cell_formula_units_Z            6
_cell_length_a                   7.2778(12)
_cell_length_b                   8.4129(14)
_cell_length_c                   52.322(8)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3028.8(8)
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            14852
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                4437
_reflns_number_total             10096
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000346
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34814(17) 0.69190(15) 0.46816(2) 0.0377(4) Uani 1 1 d . . .
Cl2 Cl 0.86709(17) 0.93792(15) 0.40465(2) 0.0372(4) Uani 1 1 d . . .
Cl3 Cl 1.6327(7) 1.8060(11) 0.96468(11) 0.108(2) Uani 0.606(11) 1 d P A 2
Cl3' Cl 1.6913(13) 1.9146(13) 0.96629(15) 0.084(3) Uani 0.394(11) 1 d P A 1
N1A N 0.6272(5) 0.8842(5) 0.59058(7) 0.0287(9) Uani 1 1 d . . .
C1A C 0.7179(8) 0.8931(7) 0.52386(10) 0.0474(15) Uani 1 1 d . . .
H1A1 H 0.7089 1.0044 0.5201 0.071 Uiso 1 1 calc R . .
H1A2 H 0.6245 0.8089 0.5126 0.071 Uiso 1 1 calc R . .
H1A3 H 0.8497 0.8924 0.5210 0.071 Uiso 1 1 calc R . .
C2A C 0.6672(6) 0.9628(6) 0.56832(10) 0.0327(12) Uani 1 1 d . . .
H2A H 0.6872 1.0788 0.5657 0.039 Uiso 1 1 calc R . .
N3A N 0.6744(5) 0.8536(5) 0.55047(7) 0.0307(10) Uani 1 1 d . . .
C4A C 0.6383(6) 0.6996(6) 0.56175(10) 0.0341(12) Uani 1 1 d . . .
H4A H 0.6332 0.5976 0.5534 0.041 Uiso 1 1 calc R . .
C5A C 0.6119(6) 0.7192(6) 0.58648(10) 0.0330(12) Uani 1 1 d . . .
H5A H 0.5870 0.6343 0.5990 0.040 Uiso 1 1 calc R . .
C6A C 0.6165(7) 0.9682(6) 0.61486(9) 0.0333(12) Uani 1 1 d . . .
H6A1 H 0.4785 0.9397 0.6191 0.040 Uiso 1 1 calc R . .
H6A2 H 0.6685 1.0913 0.6127 0.040 Uiso 1 1 calc R . .
C7A C 0.7290(7) 0.9192(6) 0.63712(9) 0.0347(12) Uani 1 1 d . . .
H7A1 H 0.6619 0.8011 0.6416 0.042 Uiso 1 1 calc R . .
H7A2 H 0.8608 0.9278 0.6319 0.042 Uiso 1 1 calc R . .
C8A C 0.7453(7) 1.0329(6) 0.66046(9) 0.0332(12) Uani 1 1 d . . .
H8A1 H 0.8131 1.1504 0.6557 0.040 Uiso 1 1 calc R . .
H8A2 H 0.6128 1.0259 0.6652 0.040 Uiso 1 1 calc R . .
C9A C 0.8505(7) 0.9917(6) 0.68325(9) 0.0359(12) Uani 1 1 d . . .
H9A1 H 0.9826 0.9972 0.6786 0.043 Uiso 1 1 calc R . .
H9A2 H 0.7816 0.8751 0.6883 0.043 Uiso 1 1 calc R . .
C10A C 0.8671(7) 1.1098(6) 0.70609(9) 0.0350(12) Uani 1 1 d . . .
H10A H 0.7345 1.1029 0.7108 0.042 Uiso 1 1 calc R . .
H10B H 0.9335 1.2263 0.7008 0.042 Uiso 1 1 calc R . .
C11A C 0.9767(7) 1.0735(6) 0.72978(9) 0.0356(12) Uani 1 1 d . . .
H11A H 0.9104 0.9573 0.7352 0.043 Uiso 1 1 calc R . .
H11B H 1.1097 1.0808 0.7253 0.043 Uiso 1 1 calc R . .
C12A C 0.9900(7) 1.1937(6) 0.75203(9) 0.0335(12) Uani 1 1 d . . .
H12A H 1.0549 1.3098 0.7464 0.040 Uiso 1 1 calc R . .
H12B H 0.8567 1.1857 0.7565 0.040 Uiso 1 1 calc R . .
C13A C 1.0994(7) 1.1617(6) 0.77581(9) 0.0363(12) Uani 1 1 d . . .
H13A H 1.0338 1.0460 0.7815 0.044 Uiso 1 1 calc R . .
H13B H 1.2323 1.1687 0.7713 0.044 Uiso 1 1 calc R . .
C14A C 1.1137(7) 1.2828(6) 0.79787(9) 0.0373(13) Uani 1 1 d . . .
H14A H 1.1796 1.3985 0.7922 0.045 Uiso 1 1 calc R . .
H14B H 0.9808 1.2760 0.8024 0.045 Uiso 1 1 calc R . .
C15A C 1.2224(7) 1.2505(6) 0.82156(9) 0.0344(12) Uani 1 1 d . . .
H15A H 1.3553 1.2575 0.8170 0.041 Uiso 1 1 calc R . .
H15B H 1.1567 1.1345 0.8271 0.041 Uiso 1 1 calc R . .
C16A C 1.2381(7) 1.3713(6) 0.84414(10) 0.0397(13) Uani 1 1 d . . .
H16A H 1.3046 1.4874 0.8387 0.048 Uiso 1 1 calc R . .
H16B H 1.1055 1.3646 0.8487 0.048 Uiso 1 1 calc R . .
C17A C 1.3460(7) 1.3365(6) 0.86745(10) 0.0412(13) Uani 1 1 d . . .
H17A H 1.4780 1.3413 0.8629 0.049 Uiso 1 1 calc R . .
H17B H 1.2781 1.2215 0.8732 0.049 Uiso 1 1 calc R . .
C18A C 1.3627(8) 1.4597(7) 0.88925(10) 0.0503(15) Uani 1 1 d . . .
H18A H 1.2309 1.4539 0.8941 0.060 Uiso 1 1 calc R . .
H18B H 1.4293 1.5751 0.8835 0.060 Uiso 1 1 calc R . .
C19A C 1.4775(9) 1.4224(8) 0.91301(11) 0.0696(19) Uani 1 1 d . . .
H19A H 1.4056 1.3125 0.9197 0.104 Uiso 1 1 calc R . .
H19B H 1.4937 1.5094 0.9262 0.104 Uiso 1 1 calc R . .
H19C H 1.6055 1.4219 0.9081 0.104 Uiso 1 1 calc R . .
N1B N -0.0731(5) 0.4769(5) 0.41973(7) 0.0304(10) Uani 1 1 d . . .
C1B C -0.1788(7) 0.6049(6) 0.48094(9) 0.0390(13) Uani 1 1 d . . .
H1B1 H -0.0584 0.6943 0.4862 0.059 Uiso 1 1 calc R . .
H1B2 H -0.2169 0.5247 0.4948 0.059 Uiso 1 1 calc R . .
H1B3 H -0.2821 0.6538 0.4771 0.059 Uiso 1 1 calc R . .
C2B C -0.0995(6) 0.5902(6) 0.43567(9) 0.0294(11) Uani 1 1 d . . .
H2B H -0.0862 0.7033 0.4317 0.035 Uiso 1 1 calc R . .
N3B N -0.1476(5) 0.5184(5) 0.45823(7) 0.0286(9) Uani 1 1 d . . .
C4B C -0.1552(7) 0.3521(6) 0.45633(9) 0.0317(12) Uani 1 1 d . . .
H4B H -0.1875 0.2714 0.4694 0.038 Uiso 1 1 calc R . .
C5B C -0.1084(6) 0.3263(6) 0.43249(9) 0.0323(12) Uani 1 1 d . . .
H5B H -0.1009 0.2240 0.4256 0.039 Uiso 1 1 calc R . .
C6B C -0.0131(7) 0.5099(6) 0.39347(9) 0.0363(12) Uani 1 1 d . . .
H6B1 H 0.1241 0.5143 0.3927 0.044 Uiso 1 1 calc R . .
H6B2 H -0.0212 0.6209 0.3885 0.044 Uiso 1 1 calc R . .
C7B C -0.1384(7) 0.3763(6) 0.37448(9) 0.0344(12) Uani 1 1 d . . .
H7B1 H -0.1307 0.2654 0.3796 0.041 Uiso 1 1 calc R . .
H7B2 H -0.2754 0.3722 0.3753 0.041 Uiso 1 1 calc R . .
C8B C -0.0784(7) 0.4075(6) 0.34717(9) 0.0339(12) Uani 1 1 d . . .
H8B1 H 0.0514 0.3950 0.3458 0.041 Uiso 1 1 calc R . .
H8B2 H -0.0679 0.5244 0.3428 0.041 Uiso 1 1 calc R . .
C9B C -0.2213(7) 0.2878(6) 0.32814(9) 0.0338(12) Uani 1 1 d . . .
H9B1 H -0.2262 0.1717 0.3322 0.041 Uiso 1 1 calc R . .
H9B2 H -0.3522 0.2958 0.3305 0.041 Uiso 1 1 calc R . .
C10B C -0.1762(7) 0.3177(6) 0.30031(9) 0.0353(12) Uani 1 1 d . . .
H10C H -0.0498 0.3016 0.2975 0.042 Uiso 1 1 calc R . .
H10D H -0.1634 0.4357 0.2963 0.042 Uiso 1 1 calc R . .
C11B C -0.3315(7) 0.2012(6) 0.28193(9) 0.0316(12) Uani 1 1 d . . .
H11C H -0.3430 0.0835 0.2859 0.038 Uiso 1 1 calc R . .
H11D H -0.4580 0.2164 0.2850 0.038 Uiso 1 1 calc R . .
C12B C -0.2921(7) 0.2294(6) 0.25387(9) 0.0336(12) Uani 1 1 d . . .
H12C H -0.1690 0.2085 0.2505 0.040 Uiso 1 1 calc R . .
H12D H -0.2746 0.3483 0.2500 0.040 Uiso 1 1 calc R . .
C13B C -0.4537(7) 0.1173(6) 0.23593(9) 0.0338(12) Uani 1 1 d . . .
H13C H -0.4716 -0.0015 0.2400 0.041 Uiso 1 1 calc R . .
H13D H -0.5765 0.1387 0.2393 0.041 Uiso 1 1 calc R . .
C14B C -0.4167(7) 0.1426(6) 0.20772(9) 0.0336(12) Uani 1 1 d . . .
H14C H -0.3994 0.2613 0.2037 0.040 Uiso 1 1 calc R . .
H14D H -0.2938 0.1216 0.2043 0.040 Uiso 1 1 calc R . .
C15B C -0.5769(7) 0.0308(6) 0.19002(9) 0.0334(12) Uani 1 1 d . . .
H15C H -0.7000 0.0514 0.1935 0.040 Uiso 1 1 calc R . .
H15D H -0.5937 -0.0878 0.1940 0.040 Uiso 1 1 calc R . .
C16B C -0.5404(7) 0.0567(6) 0.16169(9) 0.0366(13) Uani 1 1 d . . .
H16C H -0.4178 0.0352 0.1582 0.044 Uiso 1 1 calc R . .
H16D H -0.5224 0.1756 0.1577 0.044 Uiso 1 1 calc R . .
C17B C -0.7026(7) -0.0550(6) 0.14369(9) 0.0377(13) Uani 1 1 d . . .
H17C H -0.7210 -0.1740 0.1476 0.045 Uiso 1 1 calc R . .
H17D H -0.8252 -0.0333 0.1470 0.045 Uiso 1 1 calc R . .
C18B C -0.6638(8) -0.0281(7) 0.11551(10) 0.0438(14) Uani 1 1 d . . .
H18C H -0.6467 0.0905 0.1115 0.053 Uiso 1 1 calc R . .
H18D H -0.5409 -0.0494 0.1121 0.053 Uiso 1 1 calc R . .
C19B C -0.8259(8) -0.1412(7) 0.09805(11) 0.0568(16) Uani 1 1 d . . .
H19D H -0.8445 -0.2589 0.1020 0.085 Uiso 1 1 calc R . .
H19E H -0.7915 -0.1212 0.0802 0.085 Uiso 1 1 calc R . .
H19F H -0.9466 -0.1165 0.1006 0.085 Uiso 1 1 calc R . .
N1C N 1.0783(8) 1.6421(7) 0.96128(10) 0.0614(18) Uiso 0.606(11) 1 d PD A 2
C1C C 1.100(2) 1.2336(16) 0.9719(3) 0.098(5) Uiso 0.606(11) 1 d PD A 2
H1C1 H 1.1800 1.2229 0.9579 0.147 Uiso 0.606(11) 1 calc PR A 2
H1C2 H 0.9842 1.1335 0.9721 0.147 Uiso 0.606(11) 1 calc PR A 2
H1C3 H 1.1750 1.2446 0.9882 0.147 Uiso 0.606(11) 1 calc PR A 2
C2C C 1.157(2) 1.5355(17) 0.9629(2) 0.062(3) Uiso 0.606(11) 1 d P A 2
H2C H 1.2921 1.5593 0.9606 0.074 Uiso 0.606(11) 1 calc PR A 2
N3C N 1.0402(19) 1.3820(12) 0.96822(17) 0.048(3) Uiso 0.606(11) 1 d P A 2
C4C C 0.861(2) 1.410(2) 0.9682(3) 0.078(4) Uiso 0.606(11) 1 d P A 2
H4C H 0.7430 1.3240 0.9712 0.094 Uiso 0.606(11) 1 calc PR A 2
C5C C 0.871(2) 1.5584(17) 0.9639(2) 0.067(4) Uiso 0.606(11) 1 d P A 2
H5C H 0.7680 1.6053 0.9627 0.080 Uiso 0.606(11) 1 calc PR A 2
N1C' N 1.0783(8) 1.6421(7) 0.96128(10) 0.0614(18) Uiso 0.39 1 d PD A 1
C1C' C 1.278(4) 1.316(3) 0.9768(5) 0.129(10) Uiso 0.394(11) 1 d PD A 1
H1C4 H 1.4000 1.3918 0.9847 0.194 Uiso 0.394(11) 1 calc PR A 1
H1C5 H 1.3057 1.2630 0.9614 0.194 Uiso 0.394(11) 1 calc PR A 1
H1C6 H 1.2158 1.2296 0.9890 0.194 Uiso 0.394(11) 1 calc PR A 1
C2C' C 1.249(3) 1.583(2) 0.9659(3) 0.058(5) Uiso 0.394(11) 1 d P A 1
H2C' H 1.3847 1.6425 0.9661 0.070 Uiso 0.394(11) 1 calc PR A 1
N3C' N 1.151(3) 1.411(2) 0.9700(3) 0.069(5) Uiso 0.394(11) 1 d P A 1
C4C' C 0.937(4) 1.372(3) 0.9690(4) 0.078(7) Uiso 0.394(11) 1 d P A 1
H4C' H 0.8361 1.2687 0.9706 0.094 Uiso 0.394(11) 1 calc PR A 1
C5C' C 0.929(3) 1.521(3) 0.9652(4) 0.060(6) Uiso 0.394(11) 1 d P A 1
H5C' H 0.8070 1.5397 0.9653 0.072 Uiso 0.394(11) 1 calc PR A 1
C6C C 1.1303(9) 1.8169(8) 0.95436(11) 0.0589(17) Uani 1 1 d . . .
H6C1 H 1.2430 1.8837 0.9654 0.071 Uiso 1 1 calc R A 1
H6C2 H 1.0202 1.8583 0.9574 0.071 Uiso 1 1 calc R A 1
C7C C 1.1808(9) 1.8416(8) 0.92666(11) 0.0539(16) Uani 1 1 d . A .
H7C1 H 1.2975 1.8087 0.9240 0.065 Uiso 1 1 calc R . .
H7C2 H 1.2129 1.9622 0.9227 0.065 Uiso 1 1 calc R . .
C8C C 1.0167(8) 1.7401(7) 0.90844(10) 0.0469(14) Uani 1 1 d . . .
H8C1 H 0.8978 1.7675 0.9120 0.056 Uiso 1 1 calc R A .
H8C2 H 0.9907 1.6193 0.9118 0.056 Uiso 1 1 calc R . .
C9C C 1.0575(7) 1.7706(6) 0.88030(10) 0.0405(13) Uani 1 1 d . A .
H9C1 H 1.0759 1.8900 0.8767 0.049 Uiso 1 1 calc R . .
H9C2 H 1.1804 1.7495 0.8769 0.049 Uiso 1 1 calc R . .
C10C C 0.8984(7) 1.6621(7) 0.86233(9) 0.0389(13) Uani 1 1 d . . .
H10E H 0.7758 1.6837 0.8658 0.047 Uiso 1 1 calc R A .
H10F H 0.8797 1.5429 0.8661 0.047 Uiso 1 1 calc R . .
C11C C 0.9345(7) 1.6888(6) 0.83423(9) 0.0369(13) Uani 1 1 d . A .
H11E H 1.0583 1.6695 0.8308 0.044 Uiso 1 1 calc R . .
H11F H 0.9500 1.8073 0.8303 0.044 Uiso 1 1 calc R . .
C12C C 0.7743(7) 1.5755(6) 0.81630(9) 0.0351(12) Uani 1 1 d . . .
H12E H 0.7578 1.4571 0.8204 0.042 Uiso 1 1 calc R A .
H12F H 0.6508 1.5957 0.8196 0.042 Uiso 1 1 calc R . .
C13C C 0.8108(7) 1.6004(6) 0.78813(9) 0.0339(12) Uani 1 1 d . A .
H13E H 0.8240 1.7180 0.7839 0.041 Uiso 1 1 calc R . .
H13F H 0.9355 1.5824 0.7848 0.041 Uiso 1 1 calc R . .
C14C C 0.6525(7) 1.4844(6) 0.77081(9) 0.0369(13) Uani 1 1 d . . .
H14E H 0.5276 1.5016 0.7743 0.044 Uiso 1 1 calc R A .
H14F H 0.6404 1.3668 0.7750 0.044 Uiso 1 1 calc R . .
C15C C 0.6879(7) 1.5105(6) 0.74234(9) 0.0340(12) Uani 1 1 d . A .
H15E H 0.7017 1.6285 0.7383 0.041 Uiso 1 1 calc R . .
H15F H 0.8123 1.4924 0.7389 0.041 Uiso 1 1 calc R . .
C16C C 0.5299(7) 1.3966(6) 0.72474(9) 0.0354(12) Uani 1 1 d . . .
H16E H 0.4051 1.4136 0.7283 0.043 Uiso 1 1 calc R A .
H16F H 0.5172 1.2785 0.7286 0.043 Uiso 1 1 calc R . .
C17C C 0.5647(7) 1.4245(6) 0.69654(9) 0.0335(12) Uani 1 1 d . A .
H17E H 0.6900 1.4084 0.6930 0.040 Uiso 1 1 calc R . .
H17F H 0.5762 1.5423 0.6926 0.040 Uiso 1 1 calc R . .
C18C C 0.4058(7) 1.3083(7) 0.67888(10) 0.0419(13) Uani 1 1 d . . .
H18E H 0.3964 1.1906 0.6825 0.050 Uiso 1 1 calc R A .
H18F H 0.2799 1.3225 0.6827 0.050 Uiso 1 1 calc R . .
C19C C 0.4405(8) 1.3405(7) 0.65073(10) 0.0477(15) Uani 1 1 d . A .
H19G H 0.4505 1.4570 0.6470 0.072 Uiso 1 1 calc R . .
H19H H 0.3319 1.2643 0.6404 0.072 Uiso 1 1 calc R . .
H19I H 0.5615 1.3209 0.6466 0.072 Uiso 1 1 calc R . .
O1W O 0.7662(5) 0.9709(4) 0.46322(6) 0.0470(10) Uani 1 1 d . . .
O2W O 0.4475(5) 0.6704(4) 0.41032(6) 0.0414(9) Uani 1 1 d . . .
O3W O 1.477(3) 1.192(3) 0.9760(4) 0.218(8) Uiso 0.50 1 d P . .
O3W' O 1.527(2) 2.0996(19) 0.9881(3) 0.155(5) Uiso 0.50 1 d P . .
