# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_cp16007_pl
_database_code_depnum_ccdc_archive 'CCDC 1589573'
_audit_update_record             
;
2018-07-31 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            'methyl stearate'
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H38 O2)'
_chemical_formula_sum            'C38 H76 O4'
_chemical_formula_weight         596.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   95.583(8)
_cell_length_b                   7.2918(5)
_cell_length_c                   5.5864(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.570(7)
_cell_angle_gamma                90
_cell_volume                     3889.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.5560
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)(compiled Oct  7 2014,17:20:27)Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       240
_diffrn_reflns_limit_l_min       -238
_diffrn_reflns_number            39061
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.393
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9887
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                3755
_reflns_number_total             7546
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 1011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.1543
_refine_ls_restrained_S_all      1.328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3999
_refine_ls_wR_factor_ref         0.4416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C15(H15A,H15B), C12(H12A,
 H12B), C8(H8A,H8B), C10(H10A,H10B), C5A(H5AA,H5AB), C13(H13A,H13B), C17(H17A,
 H17B), C9(H9A,H9B), C6(H6A,H6B), C3A(H3AA,H3AB), C7(H7A,H7B), C11(H11A,H11B),
 C4(H4A,H4B), C7A(H7AA,H7AB), C3(H3A,H3B), C8A(H8AA,H8AB), C6A(H6AA,H6AB),
 C5(H5A,H5B), C14A(H14C,H14D), C17A(H17C,H17D), C9A(H9AA,H9AB), C13A(H13C,H13D),
  C16A(H16C,H16D), C18A(H18C,H18D), C15A(H15C,H15D), C11A(H11C,H11D), C10A(H10C,
 H10D), C12A(H12C,H12D), C4A(H4AA,H4AB)
4.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1(H1A,H1B,H1C), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C14 C -0.67813(6) -0.2901(7) 0.9914(9) 0.0239(12) Uani 1 1 d . U . . .
H14A H -0.6775 -0.4220 1.0119 0.029 Uiso 1 1 calc R . . . .
H14B H -0.6826 -0.2666 0.8354 0.029 Uiso 1 1 calc R . . . .
C16 C -0.70210(7) -0.2919(8) 1.1725(10) 0.0319(14) Uani 1 1 d . U . . .
H16A H -0.7064 -0.2688 1.0147 0.038 Uiso 1 1 calc R . . . .
H16B H -0.7015 -0.4237 1.1941 0.038 Uiso 1 1 calc R . . . .
C18 C -0.72589(8) -0.2912(12) 1.3476(14) 0.047(2) Uani 1 1 d . U . . .
H18A H -0.7253 -0.4233 1.3653 0.056 Uiso 1 1 calc R . . . .
H18B H -0.7302 -0.2655 1.1909 0.056 Uiso 1 1 calc R . . . .
C15 C -0.68728(6) -0.2116(6) 1.1841(9) 0.0202(11) Uani 1 1 d . U . . .
H15A H -0.6879 -0.0796 1.1653 0.024 Uiso 1 1 calc R . . . .
H15B H -0.6829 -0.2368 1.3407 0.024 Uiso 1 1 calc R . . . .
C12 C -0.65437(6) -0.2903(6) 0.8039(9) 0.0205(12) Uani 1 1 d . U . . .
H12A H -0.6538 -0.4222 0.8243 0.025 Uiso 1 1 calc R . . . .
H12B H -0.6589 -0.2666 0.6477 0.025 Uiso 1 1 calc R . . . .
C8 C -0.60667(7) -0.2918(10) 0.4302(12) 0.0365(16) Uani 1 1 d . U . . .
H8A H -0.6060 -0.4234 0.4530 0.044 Uiso 1 1 calc R . . . .
H8B H -0.6112 -0.2697 0.2737 0.044 Uiso 1 1 calc R . . . .
C10 C -0.63054(6) -0.2888(7) 0.6175(9) 0.0226(12) Uani 1 1 d . U . . .
H10A H -0.6300 -0.4208 0.6369 0.027 Uiso 1 1 calc R . . . .
H10B H -0.6350 -0.2644 0.4615 0.027 Uiso 1 1 calc R . . . .
O1A O -0.47774(9) -0.2135(12) -0.8937(14) 0.085(2) Uani 1 1 d . U . . .
C5A C -0.43076(12) -0.2139(14) -1.2335(14) 0.065(2) Uani 1 1 d . U . . .
H5AA H -0.4352 -0.2464 -1.3873 0.078 Uiso 1 1 calc R . . . .
H5AB H -0.4303 -0.0811 -1.2261 0.078 Uiso 1 1 calc R . . . .
C13 C -0.66346(6) -0.2117(6) 0.9958(8) 0.0175(11) Uani 1 1 d . U . . .
H13A H -0.6590 -0.2351 1.1518 0.021 Uiso 1 1 calc R . . . .
H13B H -0.6641 -0.0799 0.9751 0.021 Uiso 1 1 calc R . . . .
C17 C -0.71137(7) -0.2126(8) 1.3599(9) 0.0307(14) Uani 1 1 d . U . . .
H17A H -0.7071 -0.2360 1.5177 0.037 Uiso 1 1 calc R . . . .
H17B H -0.7119 -0.0808 1.3386 0.037 Uiso 1 1 calc R . . . .
C9 C -0.61583(6) -0.2103(9) 0.6233(10) 0.0291(13) Uani 1 1 d . U . . .
H9A H -0.6114 -0.2332 0.7798 0.035 Uiso 1 1 calc R . . . .
H9B H -0.6164 -0.0785 0.6013 0.035 Uiso 1 1 calc R . . . .
C6 C -0.58264(7) -0.2912(10) 0.2480(11) 0.0355(15) Uani 1 1 d . U . . .
H6A H -0.5871 -0.2705 0.0905 0.043 Uiso 1 1 calc R . . . .
H6B H -0.5819 -0.4226 0.2721 0.043 Uiso 1 1 calc R . . . .
C3A C -0.45472(12) -0.2082(14) -1.0554(15) 0.066(2) Uani 1 1 d . U . . .
H3AA H -0.4543 -0.0753 -1.0579 0.080 Uiso 1 1 calc R . . . .
H3AB H -0.4590 -0.2476 -1.2076 0.080 Uiso 1 1 calc R . . . .
C7 C -0.59193(7) -0.2110(9) 0.4360(10) 0.0310(14) Uani 1 1 d . U . . .
H7A H -0.5926 -0.0795 0.4121 0.037 Uiso 1 1 calc R . . . .
H7B H -0.5875 -0.2318 0.5934 0.037 Uiso 1 1 calc R . . . .
C19 C -0.73514(11) -0.2147(16) 1.5391(18) 0.070(3) Uani 1 1 d . U . . .
H19A H -0.7448 -0.2347 1.4920 0.105 Uiso 1 1 calc GR . . . .
H19B H -0.7334 -0.0856 1.5573 0.105 Uiso 1 1 calc GR . . . .
H19C H -0.7330 -0.2757 1.6886 0.105 Uiso 1 1 calc GR . . . .
C11 C -0.63963(6) -0.2111(7) 0.8097(9) 0.0215(11) Uani 1 1 d . U . . .
H11A H -0.6402 -0.0791 0.7901 0.026 Uiso 1 1 calc R . . . .
H11B H -0.6351 -0.2353 0.9656 0.026 Uiso 1 1 calc R . . . .
C2 C -0.53516(7) -0.2550(12) -0.1199(13) 0.0407(15) Uani 1 1 d . U . . .
O2 O -0.53903(10) -0.3259(12) -0.3037(15) 0.081(2) Uani 1 1 d . U . . .
C4 C -0.55891(7) -0.2837(12) 0.0619(12) 0.0401(17) Uani 1 1 d . U . . .
H4A H -0.5632 -0.2539 -0.0942 0.048 Uiso 1 1 calc R . . . .
H4B H -0.5584 -0.4162 0.0752 0.048 Uiso 1 1 calc R . . . .
O1 O -0.52147(8) -0.2165(15) -0.0739(14) 0.097(3) Uani 1 1 d . U . . .
O2A O -0.46112(13) -0.3247(16) -0.6720(18) 0.118(4) Uani 1 1 d . U . . .
C7A C -0.40717(13) -0.2153(15) -1.4143(18) 0.072(3) Uani 1 1 d . U . . .
H7AA H -0.4117 -0.2438 -1.5690 0.086 Uiso 1 1 calc R . . . .
H7AB H -0.4068 -0.0828 -1.4006 0.086 Uiso 1 1 calc R . . . .
C3 C -0.54407(8) -0.2037(11) 0.0824(12) 0.0429(17) Uani 1 1 d . U . . .
H3A H -0.5447 -0.0711 0.0899 0.052 Uiso 1 1 calc R . . . .
H3B H -0.5395 -0.2456 0.2313 0.052 Uiso 1 1 calc R . . . .
C8A C -0.39273(12) -0.2849(16) -1.4122(16) 0.069(3) Uani 1 1 d . U . . .
H8AA H -0.3883 -0.2562 -1.2575 0.083 Uiso 1 1 calc R . . . .
H8AB H -0.3931 -0.4175 -1.4253 0.083 Uiso 1 1 calc R . . . .
C2A C -0.46383(13) -0.2641(17) -0.8643(17) 0.071(3) Uani 1 1 d . U . . .
C6A C -0.41628(12) -0.2866(14) -1.2237(15) 0.066(2) Uani 1 1 d . U . . .
H6AA H -0.4167 -0.4192 -1.2364 0.079 Uiso 1 1 calc R . . . .
H6AB H -0.4119 -0.2571 -1.0684 0.079 Uiso 1 1 calc R . . . .
C5 C -0.56787(7) -0.2093(9) 0.2542(11) 0.0340(14) Uani 1 1 d . U . . .
H5A H -0.5686 -0.0773 0.2363 0.041 Uiso 1 1 calc R . . . .
H5B H -0.5633 -0.2342 0.4094 0.041 Uiso 1 1 calc R . . . .
C14A C -0.32161(13) -0.272(2) -1.9744(19) 0.096(4) Uani 1 1 d . U . . .
H14C H -0.3215 -0.4046 -1.9600 0.115 Uiso 1 1 calc R . . . .
H14D H -0.3174 -0.2245 -1.8258 0.115 Uiso 1 1 calc R . . . .
C17A C -0.28846(12) -0.229(2) -2.366(3) 0.113(5) Uani 1 1 d . U . . .
H17C H -0.2920 -0.2986 -2.5033 0.136 Uiso 1 1 calc R . . . .
H17D H -0.2894 -0.0998 -2.4073 0.136 Uiso 1 1 calc R . . . .
C9A C -0.38376(12) -0.2163(17) -1.5982(16) 0.074(3) Uani 1 1 d . U . . .
H9AA H -0.3833 -0.0838 -1.5839 0.089 Uiso 1 1 calc R . . . .
H9AB H -0.3883 -0.2437 -1.7525 0.089 Uiso 1 1 calc R . . . .
C13A C -0.33603(14) -0.218(2) -1.980(2) 0.111(5) Uani 1 1 d . U . . .
H13C H -0.3403 -0.2593 -2.1311 0.133 Uiso 1 1 calc R . . . .
H13D H -0.3362 -0.0848 -1.9825 0.133 Uiso 1 1 calc R . . . .
C1A C -0.48690(14) -0.258(3) -0.699(2) 0.107(5) Uani 1 1 d . U . . .
H1AA H -0.4965 -0.2377 -0.7507 0.160 Uiso 1 1 calc GR . . . .
H1AB H -0.4846 -0.1818 -0.5628 0.160 Uiso 1 1 calc GR . . . .
H1AC H -0.4857 -0.3846 -0.6546 0.160 Uiso 1 1 calc GR . . . .
C1 C -0.51244(11) -0.257(3) -0.263(2) 0.107(6) Uani 1 1 d . U . . .
H1A H -0.5179 -0.2697 -0.4110 0.161 Uiso 1 1 calc GR . . . .
H1B H -0.5075 -0.3696 -0.2286 0.161 Uiso 1 1 calc GR . . . .
H1C H -0.5058 -0.1594 -0.2780 0.161 Uiso 1 1 calc GR . . . .
C16A C -0.29795(13) -0.268(2) -2.154(2) 0.114(5) Uani 1 1 d . U . . .
H16C H -0.2972 -0.3980 -2.1194 0.137 Uiso 1 1 calc R . . . .
H16D H -0.2938 -0.2043 -2.0155 0.137 Uiso 1 1 calc R . . . .
C18A C -0.27395(11) -0.269(2) -2.331(2) 0.100(5) Uani 1 1 d . U . . .
H18C H -0.2732 -0.3986 -2.2957 0.120 Uiso 1 1 calc R . . . .
H18D H -0.2706 -0.2038 -2.1874 0.120 Uiso 1 1 calc R . . . .
C15A C -0.31199(14) -0.227(3) -2.161(2) 0.126(6) Uani 1 1 d . U . . .
H15C H -0.3159 -0.2819 -2.3076 0.151 Uiso 1 1 calc R . . . .
H15D H -0.3126 -0.0951 -2.1839 0.151 Uiso 1 1 calc R . . . .
C19A C -0.26444(14) -0.229(3) -2.513(3) 0.142(7) Uani 1 1 d . U . . .
H19D H -0.2692 -0.2371 -2.6671 0.213 Uiso 1 1 calc GR . . . .
H19E H -0.2569 -0.3156 -2.5041 0.213 Uiso 1 1 calc GR . . . .
H19F H -0.2608 -0.1072 -2.4900 0.213 Uiso 1 1 calc GR . . . .
C11A C -0.35998(14) -0.218(2) -1.790(2) 0.101(4) Uani 1 1 d . U . . .
H11C H -0.3643 -0.2512 -1.9441 0.121 Uiso 1 1 calc R . . . .
H11D H -0.3600 -0.0847 -1.7819 0.121 Uiso 1 1 calc R . . . .
C10A C -0.36903(13) -0.286(2) -1.602(2) 0.088(4) Uani 1 1 d . U . . .
H10C H -0.3644 -0.2582 -1.4482 0.105 Uiso 1 1 calc R . . . .
H10D H -0.3694 -0.4186 -1.6160 0.105 Uiso 1 1 calc R . . . .
C12A C -0.34527(13) -0.279(2) -1.788(2) 0.094(4) Uani 1 1 d . U . . .
H12C H -0.3453 -0.4116 -1.7887 0.113 Uiso 1 1 calc R . . . .
H12D H -0.3409 -0.2407 -1.6360 0.113 Uiso 1 1 calc R . . . .
C4A C -0.44012(12) -0.2808(14) -1.0357(15) 0.064(2) Uani 1 1 d . U . . .
H4AA H -0.4405 -0.4137 -1.0401 0.076 Uiso 1 1 calc R . . . .
H4AB H -0.4359 -0.2452 -0.8816 0.076 Uiso 1 1 calc R . . . .


_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
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.529(7) . ?
C14 C13 1.513(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.531(9) . ?
C16 C17 1.516(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.501(11) . ?
C18 C19 1.524(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(7) . ?
C12 C11 1.522(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.539(8) . ?
C8 C7 1.526(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.517(8) . ?
C10 C11 1.520(7) . ?
O1A C2A 1.382(15) . ?
O1A C1A 1.465(13) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.481(15) . ?
C5A C4A 1.532(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(9) . ?
C6 C5 1.532(9) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C2A 1.465(15) . ?
C3A C4A 1.492(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C2 O2 1.194(11) . ?
C2 O1 1.351(10) . ?
C2 C3 1.493(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.534(10) . ?
C4 C5 1.505(9) . ?
O1 C1 1.427(11) . ?
O2A C2A 1.180(14) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.470(16) . ?
C7A C6A 1.498(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.465(15) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C13A 1.433(18) . ?
C14A C15A 1.460(17) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C16A 1.553(17) . ?
C17A C18A 1.422(16) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.498(17) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C12A 1.486(18) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C15A 1.374(18) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.425(16) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C10A 1.476(17) . ?
C11A C12A 1.475(18) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C13 C14 C15 114.0(4) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C17 C16 C15 113.1(5) . . ?
H18A C18 H18B 107.8 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C19 113.1(7) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C14 C15 C16 112.6(4) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C11 C12 C13 113.6(4) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C7 C8 C9 113.0(5) . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.7(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C2A O1A C1A 117.1(9) . . ?
H5AA C5A H5AB 107.4 . . ?
C6A C5A H5AA 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
C6A C5A C4A 115.7(8) . . ?
C4A C5A H5AA 108.3 . . ?
C4A C5A H5AB 108.3 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 C16 113.0(5) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 C8 113.3(5) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C7 C6 C5 113.6(5) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H3AA C3A H3AB 107.4 . . ?
C2A C3A H3AA 108.4 . . ?
C2A C3A H3AB 108.4 . . ?
C2A C3A C4A 115.6(9) . . ?
C4A C3A H3AA 108.4 . . ?
C4A C3A H3AB 108.4 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 C8 113.8(5) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 C12 113.6(4) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C2 O1 120.9(8) . . ?
O2 C2 C3 126.5(8) . . ?
O1 C2 C3 112.6(7) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 C3 111.3(6) . . ?
C2 O1 C1 115.4(8) . . ?
H7AA C7A H7AB 107.3 . . ?
C8A C7A H7AA 108.1 . . ?
C8A C7A H7AB 108.1 . . ?
C8A C7A C6A 116.7(8) . . ?
C6A C7A H7AA 108.1 . . ?
C6A C7A H7AB 108.1 . . ?
C2 C3 C4 113.9(6) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C7A C8A H8AA 108.0 . . ?
C7A C8A H8AB 108.0 . . ?
H8AA C8A H8AB 107.3 . . ?
C9A C8A C7A 117.1(9) . . ?
C9A C8A H8AA 108.0 . . ?
C9A C8A H8AB 108.0 . . ?
O1A C2A C3A 116.0(9) . . ?
O2A C2A O1A 112.3(12) . . ?
O2A C2A C3A 130.9(12) . . ?
C5A C6A C7A 114.9(8) . . ?
C5A C6A H6AA 108.5 . . ?
C5A C6A H6AB 108.5 . . ?
C7A C6A H6AA 108.5 . . ?
C7A C6A H6AB 108.5 . . ?
H6AA C6A H6AB 107.5 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 C6 113.4(6) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
H14C C14A H14D 106.4 . . ?
C13A C14A H14C 106.3 . . ?
C13A C14A H14D 106.3 . . ?
C13A C14A C15A 124.0(13) . . ?
C15A C14A H14C 106.3 . . ?
C15A C14A H14D 106.3 . . ?
H17C C17A H17D 107.3 . . ?
C16A C17A H17C 108.0 . . ?
C16A C17A H17D 108.0 . . ?
C18A C17A H17C 108.0 . . ?
C18A C17A H17D 108.0 . . ?
C18A C17A C16A 117.1(13) . . ?
C8A C9A H9AA 107.7 . . ?
C8A C9A H9AB 107.7 . . ?
C8A C9A C10A 118.4(10) . . ?
H9AA C9A H9AB 107.1 . . ?
C10A C9A H9AA 107.7 . . ?
C10A C9A H9AB 107.7 . . ?
C14A C13A H13C 107.2 . . ?
C14A C13A H13D 107.2 . . ?
C14A C13A C12A 120.3(13) . . ?
H13C C13A H13D 106.9 . . ?
C12A C13A H13C 107.2 . . ?
C12A C13A H13D 107.2 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17A C16A H16C 106.7 . . ?
C17A C16A H16D 106.7 . . ?
H16C C16A H16D 106.6 . . ?
C15A C16A C17A 122.6(14) . . ?
C15A C16A H16C 106.7 . . ?
C15A C16A H16D 106.7 . . ?
C17A C18A H18C 107.2 . . ?
C17A C18A H18D 107.2 . . ?
C17A C18A C19A 120.6(13) . . ?
H18C C18A H18D 106.8 . . ?
C19A C18A H18C 107.2 . . ?
C19A C18A H18D 107.2 . . ?
C14A C15A H15C 106.1 . . ?
C14A C15A H15D 106.1 . . ?
C16A C15A C14A 125.0(14) . . ?
C16A C15A H15C 106.1 . . ?
C16A C15A H15D 106.1 . . ?
H15C C15A H15D 106.3 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H11C C11A H11D 107.1 . . ?
C10A C11A H11C 107.6 . . ?
C10A C11A H11D 107.6 . . ?
C12A C11A H11C 107.6 . . ?
C12A C11A H11D 107.6 . . ?
C12A C11A C10A 118.7(12) . . ?
C9A C10A H10C 107.7 . . ?
C9A C10A H10D 107.7 . . ?
C11A C10A C9A 118.5(11) . . ?
C11A C10A H10C 107.7 . . ?
C11A C10A H10D 107.7 . . ?
H10C C10A H10D 107.1 . . ?
C13A C12A H12C 107.3 . . ?
C13A C12A H12D 107.3 . . ?
C11A C12A C13A 120.1(12) . . ?
C11A C12A H12C 107.3 . . ?
C11A C12A H12D 107.3 . . ?
H12C C12A H12D 106.9 . . ?
C5A C4A H4AA 108.7 . . ?
C5A C4A H4AB 108.7 . . ?
C3A C4A C5A 114.1(8) . . ?
C3A C4A H4AA 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
H4AA C4A H4AB 107.6 . . ?

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
C15 C14 C13 C12 179.9(4) . . . . ?
C15 C16 C17 C18 179.9(6) . . . . ?
C13 C14 C15 C16 179.2(4) . . . . ?
C13 C12 C11 C10 -179.7(4) . . . . ?
C17 C16 C15 C14 -178.9(5) . . . . ?
C9 C8 C7 C6 179.4(6) . . . . ?
C9 C10 C11 C12 -179.9(5) . . . . ?
C7 C8 C9 C10 179.5(5) . . . . ?
C7 C6 C5 C4 -177.8(6) . . . . ?
C19 C18 C17 C16 178.8(7) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C11 C10 C9 C8 179.2(5) . . . . ?
O2 C2 O1 C1 3.2(17) . . . . ?
O2 C2 C3 C4 11.6(14) . . . . ?
O1 C2 C3 C4 -166.9(8) . . . . ?
C7A C8A C9A C10A -179.4(10) . . . . ?
C3 C2 O1 C1 -178.2(10) . . . . ?
C3 C4 C5 C6 -177.6(6) . . . . ?
C8A C7A C6A C5A -179.6(9) . . . . ?
C8A C9A C10A C11A 179.8(10) . . . . ?
C2A C3A C4A C5A -177.9(8) . . . . ?
C6A C5A C4A C3A -178.5(9) . . . . ?
C6A C7A C8A C9A 179.9(9) . . . . ?
C5 C6 C7 C8 179.9(6) . . . . ?
C5 C4 C3 C2 -173.2(6) . . . . ?
C14A C13A C12A C11A 178.1(12) . . . . ?
C17A C16A C15A C14A 175.5(14) . . . . ?
C13A C14A C15A C16A 175.9(14) . . . . ?
C1A O1A C2A C3A -176.5(10) . . . . ?
C1A O1A C2A O2A -5.8(18) . . . . ?
C16A C17A C18A C19A -177.2(15) . . . . ?
C18A C17A C16A C15A 176.8(14) . . . . ?
C15A C14A C13A C12A 176.6(13) . . . . ?
C10A C11A C12A C13A 177.7(12) . . . . ?
C12A C11A C10A C9A 177.0(11) . . . . ?
C4A C5A C6A C7A -178.3(8) . . . . ?
C4A C3A C2A O1A -173.5(9) . . . . ?
C4A C3A C2A O2A 18(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp15005
_database_code_depnum_ccdc_archive 'CCDC 1811172'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_audit_creation_date             2016-02-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            'methyl stearate'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H38 O2'
_chemical_formula_sum            'C19 H38 O2'
_chemical_formula_weight         298.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H42 N2 O4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   47.795(13)
_cell_length_b                   7.1126(17)
_cell_length_c                   5.5319(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.48(3)
_cell_angle_gamma                90
_cell_volume                     1880.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.5070
_cell_measurement_theta_min      4.2450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 
'The sample was crystallized in a capillary tube. The compound was melted by warming to 323 K and the temperature held for ten minutes. The sample was then cooled at a rate of 5 K/hour to 283 K to induce nucleation then at a rate of 360 K/hour to 120 K and data collected at 120 K'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1576
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10566
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.332
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         3.137
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.2747  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.2747  -99.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   38.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -26.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   19.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  5 omega  -26.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372   19.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega  -59.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.8372  -57.0000 -150.0000 20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0057932000
_diffrn_orient_matrix_UB_12      0.0693829000
_diffrn_orient_matrix_UB_13      -0.0767341000
_diffrn_orient_matrix_UB_21      -0.0136559000
_diffrn_orient_matrix_UB_22      0.0316550000
_diffrn_orient_matrix_UB_23      -0.0310476000
_diffrn_orient_matrix_UB_31      0.0003918000
_diffrn_orient_matrix_UB_32      0.0642538000
_diffrn_orient_matrix_UB_33      0.0979608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                824
_reflns_number_total             1723
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1963P)²+0.2252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3193
_refine_ls_wR_factor_ref         0.3802
_refine_special_details          
;
The sample was crystallized as follows:

1.	Mounted the capillary, shortened and sealed it with a blowtorch then aligned it in the X-ray beam as for a single crystal.
2.	Heated to 323 K at 360 K/hour, held for 10 mins
3.	Cooled to 283 K at 5 K/hour, collected data.
4.	Cooled to 120 K at 360 K/hour, collected data.

Cooling of the sample produced a crystalline material which was not uniform across the whole capillary and which consisted of multiple, overlapping domains.  However, one domain was sufficiently domininant in the X-ray diffraction pattern that it was possible to index independently unit cell parameters which turned out to be consistent with those obtained by powder diffraction.  These were used to integrate the measured reflections. Attempts were made to use the twin integration features of CrysAlisPro to identify and integrate separatly different twin domains (or, indeed, entirely separate diffraction patterns).  Surprisingly, however, the best result was obtained when CrysAlisPro was used to first to harvest peaks using the "smart" peak search method, followed by unit cell determination and data integration as for a typical single crystal.

Lattice centring and space group determination were straightforward and the structure solved easily using ShelXT.  The symmetry imposed on the model by space group C2/c forces an effective whole molecule disorder as the molecule lies on an inversion centre at the midpoint of the C10-C10 bond.  This forces the ester group to "appear" at both ends of the molecule.  In space group Cc, which lacks inversion symmetry, the ester disorder is shown quite clearly in difference maps and so space group C2/c is correct.



The following checkCIF alerts highlight issues which are caused by the non-routine nature of this sample.  They do not represent experimental 
defects or flaws in the refinement strategy.  None are of great importance in this case as will be clear to any crystallographer.

#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text
 
084_ALERT_3_B High wR2 Value (i.e. > 0.25) ...................       0.38 Report
#===============================================================================
020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.158 Report
026_ALERT_3_C Ratio Observed / Unique Reflections (too) Low ..         48 %
082_ALERT_2_C High R1 Value ..................................       0.12 Report
241_ALERT_2_C High      Ueq as Compared to Neighbors for .....         C1 Check
340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00414 Ang.
906_ALERT_3_C Large K value in the Analysis of Variance ......     83.136 Check
906_ALERT_3_C Large K value in the Analysis of Variance ......     13.782 Check
906_ALERT_3_C Large K value in the Analysis of Variance ......      5.207 Check
906_ALERT_3_C Large K value in the Analysis of Variance ......      3.269 Check
906_ALERT_3_C Large K value in the Analysis of Variance ......      2.970 Check
911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5 Report
#===============================================================================
063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       1.00 mm
072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.20 Report
171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          2 Report
300_ALERT_4_G Atom Site Occupancy of *O1     is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *O2     is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *C2A    is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *C3     is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *C3A    is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1AA   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1AB   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1AC   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1BD   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1BE   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H1BF   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H2AA   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H2AB   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H3AA   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H3AB   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H4AA   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H4AB   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H4BC   is Constrained at        0.5 Check
300_ALERT_4_G Atom Site Occupancy of *H4BD   is Constrained at        0.5 Check
301_ALERT_3_G Main Residue  Disorder ............ Percentage =         20 Note
720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         14 Note
802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          3 Info
910_ALERT_3_G Missing # of FCF Reflection(s) Below Th(Min) ...          4 Report
#===============================================================================
;




_vrf_CRYSS02_cp15005             
;
PROBLEM: The value of _exptl_crystal_size_mid is > 0.8
RESPONSE: Please see the _refine_special_details section of the CIF
;



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Shared sites
{O2, C2A}
{C3, C3A}
3. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
4. Others
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1AC(0.5) H1BD(0.5) H1BE(0.5) H1BF(0.5)
 O1(0.5) O2(0.5) C3(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C3A(0.5) H3AA(0.5)
 H3AB(0.5) H4AA(0.5) H4AB(0.5) H4BC(0.5) H4BD(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
5.b Idealised Me refined as rotating group:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.47268(9) 0.2280(6) 1.0188(8) 0.0745(15) Uani 1 1 d . . . . .
H1AA H 0.4686 0.3030 1.1630 0.112 Uiso 0.5 1 calc GR . P A 1
H1AB H 0.4923 0.2457 0.9739 0.112 Uiso 0.5 1 calc GR . P A 1
H1AC H 0.4693 0.0949 1.0533 0.112 Uiso 0.5 1 calc GR . P A 1
H1BD H 0.4635 0.2540 1.1729 0.112 Uiso 0.5 1 calc GR . P B 2
H1BE H 0.4904 0.2967 1.0123 0.112 Uiso 0.5 1 calc GR . P B 2
H1BF H 0.4763 0.0928 1.0050 0.112 Uiso 0.5 1 calc GR . P B 2
O1 O 0.42034(10) 0.1634(7) 1.0152(9) 0.0611(15) Uani 0.5 1 d . . P C 1
O2 O 0.45428(6) 0.2894(4) 0.8165(6) 0.0570(11) Uani 0.5 1 d . . P C 1
C3 C 0.42601(7) 0.2265(4) 0.8336(6) 0.0424(10) Uani 0.5 1 d . . P C 1
C2A C 0.45428(6) 0.2894(4) 0.8165(6) 0.0570(11) Uani 0.5 1 d . . P C 2
H2AA H 0.4544 0.4285 0.8098 0.068 Uiso 0.5 1 calc R . P C 2
H2AB H 0.4622 0.2426 0.6631 0.068 Uiso 0.5 1 calc R . P C 2
C3A C 0.42601(7) 0.2265(4) 0.8336(6) 0.0424(10) Uani 0.5 1 d . . P C 2
H3AA H 0.4181 0.2714 0.9881 0.051 Uiso 0.5 1 calc R . P C 2
H3AB H 0.4258 0.0874 0.8364 0.051 Uiso 0.5 1 calc R . P C 2
C4 C 0.40769(7) 0.2937(4) 0.6292(6) 0.0369(10) Uani 1 1 d . . . . .
H4AA H 0.4167 0.2603 0.4745 0.044 Uiso 0.5 1 calc R . P C 1
H4AB H 0.4065 0.4325 0.6368 0.044 Uiso 0.5 1 calc R . P C 1
H4BC H 0.4167 0.2603 0.4745 0.044 Uiso 0.5 1 calc R . P C 2
H4BD H 0.4065 0.4325 0.6368 0.044 Uiso 0.5 1 calc R . P C 2
C5 C 0.37823(7) 0.2137(3) 0.6284(6) 0.0345(10) Uani 1 1 d . . . . .
H5A H 0.3793 0.0753 0.6125 0.041 Uiso 1 1 calc R . . . .
H5B H 0.3694 0.2423 0.7853 0.041 Uiso 1 1 calc R . . . .
C6 C 0.36001(6) 0.2911(3) 0.4262(6) 0.0324(10) Uani 1 1 d . . . . .
H6A H 0.3692 0.2656 0.2700 0.039 Uiso 1 1 calc R . . . .
H6B H 0.3587 0.4292 0.4449 0.039 Uiso 1 1 calc R . . . .
C7 C 0.33059(6) 0.2096(3) 0.4175(5) 0.0301(9) Uani 1 1 d . . . . .
H7A H 0.3319 0.0717 0.3957 0.036 Uiso 1 1 calc R . . . .
H7B H 0.3215 0.2331 0.5746 0.036 Uiso 1 1 calc R . . . .
C8 C 0.31226(6) 0.2903(3) 0.2168(5) 0.0311(10) Uani 1 1 d . . . . .
H8A H 0.3109 0.4280 0.2393 0.037 Uiso 1 1 calc R . . . .
H8B H 0.3215 0.2676 0.0599 0.037 Uiso 1 1 calc R . . . .
C9 C 0.28295(6) 0.2086(3) 0.2060(5) 0.0299(10) Uani 1 1 d . . . . .
H9A H 0.2737 0.2309 0.3631 0.036 Uiso 1 1 calc R . . . .
H9B H 0.2843 0.0709 0.1827 0.036 Uiso 1 1 calc R . . . .
C10 C 0.26470(6) 0.2905(3) 0.0054(5) 0.0295(10) Uani 1 1 d . . . . .
H10A H 0.2634 0.4283 0.0285 0.035 Uiso 1 1 calc R . . . .
H10B H 0.2739 0.2679 -0.1516 0.035 Uiso 1 1 calc R . . . .


_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
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C1 O2 1.483(5) . ?
C1 C2A 1.483(5) . ?
O1 C3 1.135(5) . ?
O2 C3 1.427(4) . ?
C3 C4 1.502(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.427(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4 1.502(4) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.518(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(4) . ?
C10 C10 1.520(6) 7 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
O2 C1 H1AA 109.5 . . ?
O2 C1 H1AB 109.5 . . ?
O2 C1 H1AC 109.5 . . ?
C2A C1 H1BD 109.5 . . ?
C2A C1 H1BE 109.5 . . ?
C2A C1 H1BF 109.5 . . ?
C3 O2 C1 114.4(3) . . ?
O1 C3 O2 114.5(4) . . ?
O1 C3 C4 130.5(4) . . ?
O2 C3 C4 113.4(3) . . ?
C1 C2A H2AA 108.6 . . ?
C1 C2A H2AB 108.6 . . ?
H2AA C2A H2AB 107.6 . . ?
C3A C2A C1 114.4(3) . . ?
C3A C2A H2AA 108.6 . . ?
C3A C2A H2AB 108.6 . . ?
C2A C3A H3AA 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
C2A C3A C4 113.4(3) . . ?
H3AA C3A H3AB 107.7 . . ?
C4 C3A H3AA 108.9 . . ?
C4 C3A H3AB 108.9 . . ?
C3 C4 H4AA 108.6 . . ?
C3 C4 H4AB 108.6 . . ?
C3 C4 C5 114.7(3) . . ?
C3A C4 H4BC 108.6 . . ?
C3A C4 H4BD 108.6 . . ?
C3A C4 C5 114.7(3) . . ?
H4AA C4 H4AB 107.6 . . ?
H4BC C4 H4BD 107.6 . . ?
C5 C4 H4AA 108.6 . . ?
C5 C4 H4AB 108.6 . . ?
C5 C4 H4BC 108.6 . . ?
C5 C4 H4BD 108.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.2(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.2(2) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.2(2) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C8 C9 C10 113.9(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C10 C10 C9 114.1(3) 7 . ?
C10 C10 H10A 108.7 7 . ?
C10 C10 H10B 108.7 7 . ?
H10A C10 H10B 107.6 . . ?

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
C1 O2 C3 O1 11.5(5) . . . . ?
C1 O2 C3 C4 178.9(2) . . . . ?
C1 C2A C3A C4 178.9(2) . . . . ?
O1 C3 C4 C5 -20.9(6) . . . . ?
O2 C3 C4 C5 174.3(2) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C2A C3A C4 C5 174.3(2) . . . . ?
C3A C4 C5 C6 177.5(2) . . . . ?
C4 C5 C6 C7 178.54(19) . . . . ?
C5 C6 C7 C8 179.00(19) . . . . ?
C6 C7 C8 C9 179.60(19) . . . . ?
C7 C8 C9 C10 179.78(19) . . . . ?
C8 C9 C10 C10 -179.8(2) . . . 7 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-11-27
_olex2_date_sample_submission    2015-11-20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass capillary'
_olex2_submission_original_sample_id 'Methyl stearate'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_00000001
_database_code_depnum_ccdc_archive 'CCDC 1811171'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,-y,1/2+z
2 x,y,z
3 1/2+x,1/2-y,1/2+z
4 1/2+x,1/2+y,z
_cell_length_a                   49.02599
_cell_length_b                   7.21346
_cell_length_c                   5.55699
_cell_angle_alpha                90
_cell_angle_beta                 77.52781
_cell_angle_gamma                90
_cell_volume                     1918.84
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.47356 0.2565 1.85846
C2 C 0.23518 0.26483 1.34212
C3 C 0.03158 0.20007 0.6657
C4 C 0.40996 0.17686 1.55571
C5 C 0.38062 0.26756 1.64248
C6 C 0.18967 0.29429 1.19501
C7 C 0.12372 0.19285 0.93105
C8 C 0.21803 0.18928 1.15854
C9 C 0.31202 0.18676 1.3992
C10 C 0.16991 0.1865 1.064
C11 C 0.43038 0.2474 1.72473
C12 C 0.33132 0.28576 1.55003
C13 C 0.07809 0.20493 0.78711
C14 C 0.09545 0.29449 0.96104
C15 C 0.14297 0.30212 1.06682
C16 C 0.36239 0.2177 1.45467
C17 C 0.04878 0.28517 0.84133
C18 C 0.28508 0.30046 1.40957
C19 C 0.2655 0.19201 1.26607
O20 O 0.42091 0.30969 1.91909
O21 O 0.46066 0.21649 1.65079
H H 0.464747 0.16544 2.01188
H H 0.496003 0.233603 1.80372
H H 0.469555 0.400309 1.91473
H H 0.225836 0.217522 1.52771
H H 0.235249 0.415761 1.33769
H H 0.0303188 0.0504152 0.691492
H H 0.0106153 0.258685 0.706398
H H 0.0417049 0.231238 0.475645
H H 0.418559 0.215141 1.36483
H H 0.407954 0.0266986 1.57005
H H 0.382832 0.417484 1.65116
H H 0.370743 0.214995 1.82412
H H 0.193179 0.43283 1.11657
H H 0.180315 0.304641 1.39096
H H 0.133564 0.182842 0.736099
H H 0.120242 0.0541988 1.00918
H H 0.214093 0.04192 1.1918
H H 0.229806 0.209808 0.970562
H H 0.306495 0.0497289 1.47679
H H 0.32317 0.173057 1.20807
H H 0.164205 0.0554615 1.15887
H H 0.180509 0.159549 0.87397
H H 0.3244 0.251797 1.74462
H H 0.330263 0.435185 1.52562
H H 0.0769582 0.0556665 0.816963
H H 0.0881656 0.233552 0.596185
H H 0.0991474 0.440122 0.913345
H H 0.0839471 0.283084 1.15138
H H 0.132103 0.327196 1.25658
H H 0.148609 0.434101 0.974265
H H 0.36247 0.0679428 1.42976
H H 0.371123 0.284236 1.27902
H H 0.0385831 0.253998 1.0312
H H 0.0499693 0.434821 0.815356
H H 0.290404 0.435196 1.32385
H H 0.274286 0.319676 1.60083
H H 0.273099 0.211863 1.06868
H H 0.26584 0.0449381 1.30956

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_METHYL_STEARATE_2B_1_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1811173'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_pd_block_id                     
2017-01-24T13:46|METHYL_STEARATE_2B_1_phase1|hrpd||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2017-01-24T13:46|METHYL_STEARATE_2B_1_H_01|hrpd|hrpd
2017-01-24T13:46|METHYL_STEARATE_2B_1_H_02|hrpd|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/xiaojiao liu/biodiesel/ISIS/HRPD-20160312/Pulham/data anal'
_cell_length_a                   48.94627(27)
_cell_length_b                   7.19770(7)
_cell_length_c                   5.54715(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 77.4533(8)
_cell_angle_gamma                90.0
_cell_volume                     1907.596(28)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 +x+1/2,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.46603 0.26464 1.81242 1.0 Uiso 0.62068 4
C C2 0.22566 0.2799 1.28877 1.0 Uiso 0.01779 4
C C3 0.02444 0.22499 0.70452 1.0 Uiso 0.01994 4
C C4 0.39875 0.19945 1.56831 1.0 Uiso 0.02771 4
C C5 0.36871 0.29556 1.67188 1.0 Uiso 0.02858 4
C C6 0.17802 0.28349 1.19922 1.0 Uiso 0.00711 4
C C7 0.11184 0.23766 0.92038 1.0 Uiso 0.00937 4
C C8 0.20791 0.2008 1.11863 1.0 Uiso 0.01778 4
C C9 0.30259 0.21148 1.41611 1.0 Uiso 0.01812 4
C C10 0.15917 0.21416 1.03801 1.0 Uiso 0.00433 4
C C11 0.41412 0.26081 1.8052 1.0 Uiso 0.2261 4
C C12 0.31993 0.29356 1.5525 1.0 Uiso 0.02034 4
C C13 0.06856 0.22633 0.74667 1.0 Uiso 0.02379 4
C C14 0.08027 0.29486 0.99554 1.0 Uiso 0.00645 4
C C15 0.12944 0.29404 1.0903 1.0 Uiso 0.02201 4
C C16 0.3505 0.19413 1.5059 1.0 Uiso 0.02977 4
C C17 0.03627 0.29094 0.88655 1.0 Uiso 0.01915 4
C C18 0.27242 0.28519 1.40314 1.0 Uiso 0.0266 4
C C19 0.25628 0.21579 1.23607 1.0 Uiso 0.01626 4
O O20 0.41436 0.35116 2.00354 1.0 Uiso 0.26824 4
O O21 0.44313 0.21007 1.67925 1.0 Uiso 0.09993 4
D D22 0.47573 0.3571 1.8375 1.0 Uiso 0.11584 4
D D23 0.48639 0.20045 1.853 1.0 Uiso 0.04269 4
D D24 0.46505 0.2621 2.03481 1.0 Uiso 0.34078 4
D D25 0.21204 0.21983 1.50739 1.0 Uiso 0.04944 4
D D26 0.23219 0.43564 1.29059 1.0 Uiso 0.04159 4
D D27 0.02112 0.06464 0.64964 1.0 Uiso 0.0427 4
D D28 0.02925 0.21105 0.46516 1.0 Uiso 0.03309 4
D D29 0.00824 0.27525 0.65793 1.0 Uiso 0.05823 4
D D30 0.40912 0.27333 1.39266 1.0 Uiso 0.0408 4
D D31 0.39528 0.08014 1.56329 1.0 Uiso 0.03478 4
D D32 0.36886 0.42243 1.59961 1.0 Uiso 0.03605 4
D D33 0.35703 0.25073 1.8086 1.0 Uiso 0.04151 4
D D34 0.17941 0.43148 1.16382 1.0 Uiso 0.02584 4
D D35 0.16673 0.27242 1.34944 1.0 Uiso 0.04445 4
D D36 0.12155 0.18605 0.73293 1.0 Uiso 0.03743 4
D D37 0.11117 0.05762 0.93691 1.0 Uiso 0.03067 4
D D38 0.21711 0.22 0.93159 1.0 Uiso 0.05515 4
D D39 0.20492 0.05198 1.21535 1.0 Uiso 0.05396 4
D D40 0.29791 0.03807 1.3774 1.0 Uiso 0.03566 4
D D41 0.31145 0.21159 1.18643 1.0 Uiso 0.0263 4
D D42 0.15953 0.059 1.02392 1.0 Uiso 0.03929 4
D D43 0.16749 0.24439 0.82681 1.0 Uiso 0.03189 4
D D45 0.30944 0.22662 1.74212 1.0 Uiso 0.03385 4
D D46 0.3217 0.42092 1.58714 1.0 Uiso 0.04979 4
D D47 0.06347 0.07853 0.85456 1.0 Uiso 0.03523 4
D D48 0.07292 0.22802 0.53667 1.0 Uiso 0.04932 4
D D49 0.08389 0.44625 0.89045 1.0 Uiso 0.023 4
D D50 0.07615 0.26501 1.20474 1.0 Uiso 0.04893 4
D D51 0.13218 0.43887 1.07185 1.0 Uiso 0.06263 4
D D52 0.12077 0.24585 1.24934 1.0 Uiso 0.03514 4
D D53 0.35969 0.24757 1.29174 1.0 Uiso 0.03614 4
D D54 0.3506 0.04926 1.47746 1.0 Uiso 0.04866 4
D D55 0.02273 0.27477 1.04636 1.0 Uiso 0.06971 4
D D56 0.03938 0.43219 0.73315 1.0 Uiso 0.05827 4
D D57 0.26473 0.24081 1.61793 1.0 Uiso 0.03871 4
D D58 0.27368 0.43551 1.38956 1.0 Uiso 0.02668 4
D D59 0.26635 0.19517 1.06211 1.0 Uiso 0.04026 4
D D60 0.2526 0.06719 1.27894 1.0 Uiso 0.0475 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 76.0
O 8.0
D 152.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C19 D38 O2'
_chemical_formula_weight         336.74
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O21 1.521880(10) . 1_555 N
C1 D22 0.846170(10) . 1_555 N
C1 D23 1.163580(10) . 1_555 N
C1 D24 1.224200(20) . 1_555 N
C2 C8 1.525030(10) . 1_555 N
C2 C19 1.534180(10) . 1_555 N
C2 D25 1.323240(20) . 1_555 N
C2 D26 1.166320(10) . 1_555 N
C2 D39 2.016800(10) . 1_555 N
C2 D60 2.013510(10) . 1_555 N
C3 C13 2.221920(10) . 1_555 N
C3 C17 1.354340(10) . 1_555 N
C3 D27 1.213500(10) . 1_555 N
C3 D28 1.301040(20) . 1_555 N
C3 D29 0.956800(10) . 1_555 N
C3 D55 1.913630(30) . 1_555 N
C3 D56 1.683540(10) . 1_555 N
C4 C5 1.613250(10) . 1_555 N
C4 C11 1.708300(20) . 1_555 N
C4 D30 1.129200(10) . 1_555 N
C4 D31 0.876910(10) . 1_555 N
C5 C4 1.613250(10) . 1_555 N
C5 C16 1.591280(10) . 1_555 N
C5 D31 2.029310(10) . 1_555 N
C5 D32 0.996680(10) . 1_555 N
C5 D33 0.904390(10) . 1_555 N
C6 C8 1.552560(10) . 1_555 N
C6 C10 1.502830(10) . 1_555 N
C6 D34 1.082640(10) . 1_555 N
C6 D35 0.897950(10) . 1_555 N
C7 C14 1.565300(10) . 1_555 N
C7 C15 1.465920(10) . 1_555 N
C7 D36 1.109350(10) . 1_555 N
C7 D37 1.299080(10) . 1_555 N
C7 D49 2.061950(10) . 1_555 N
C7 D50 2.092890(20) . 1_555 N
C7 D51 2.039230(10) . 1_555 N
C7 D52 1.967620(20) . 1_555 N
C8 C2 1.525030(10) . 1_555 N
C8 C6 1.552560(10) . 1_555 N
C8 D38 1.046630(10) . 1_555 N
C8 D39 1.192700(10) . 1_555 N
C9 C12 1.385880(10) . 1_555 N
C9 C18 1.585530(10) . 1_555 N
C9 D40 1.295340(10) . 1_555 N
C9 D41 1.253490(20) . 1_555 N
C9 D45 1.912640(20) . 1_555 N
C9 D57 1.957230(20) . 1_555 N
C10 C6 1.502830(10) . 1_555 N
C10 C15 1.532560(10) . 1_555 N
C10 D34 2.053260(10) . 1_555 N
C10 D35 1.890630(20) . 1_555 N
C10 D42 1.119330(10) . 1_555 N
C10 D43 1.174060(20) . 1_555 N
C10 D51 2.071020(10) . 1_555 N
C10 D52 2.000410(20) . 1_555 N
C11 C4 1.708300(20) . 1_555 N
C11 O20 1.280230(10) . 1_555 N
C11 O21 1.485410(10) . 1_555 N
C12 C9 1.385880(10) . 1_555 N
C12 C16 1.627660(10) . 1_555 N
C12 D45 1.169320(10) . 1_555 N
C12 D46 0.944460(10) . 1_555 N
C13 C3 2.221920(10) . 1_555 N
C13 C14 1.679840(20) . 1_555 N
C13 C17 1.668240(10) . 1_555 N
C13 D47 1.219490(10) . 1_555 N
C13 D48 1.137860(20) . 1_555 N
C13 D49 1.991110(10) . 1_555 N
C13 D56 2.070660(10) . 1_555 N
C14 C7 1.565300(10) . 1_555 N
C14 C13 1.679840(20) . 1_555 N
C14 D47 1.998030(10) . 1_555 N
C14 D49 1.230300(10) . 1_555 N
C14 D50 1.154030(20) . 1_555 N
C15 C7 1.465920(10) . 1_555 N
C15 C10 1.532560(10) . 1_555 N
C15 D51 1.053170(10) . 1_555 N
C15 D52 0.957110(10) . 1_555 N
C16 C5 1.591280(10) . 1_555 N
C16 C12 1.627660(10) . 1_555 N
C16 D32 1.995200(10) . 1_555 N
C16 D33 1.822280(20) . 1_555 N
C16 D53 1.236660(20) . 1_555 N
C16 D54 1.054450(10) . 1_555 N
C17 C3 1.354340(10) . 1_555 N
C17 C13 1.668240(10) . 1_555 N
C17 D29 2.063800(20) . 1_555 N
C17 D47 2.009560(10) . 1_555 N
C17 D55 0.991660(10) . 1_555 N
C17 D56 1.313240(10) . 1_555 N
C18 C9 1.585530(10) . 1_555 N
C18 C19 1.431990(10) . 1_555 N
C18 D41 2.092230(20) . 1_555 N
C18 D57 1.211800(20) . 1_555 N
C18 D58 1.085440(10) . 1_555 N
C18 D59 2.081130(20) . 1_555 N
C18 D60 2.041590(10) . 1_555 N
C19 C2 1.534180(10) . 1_555 N
C19 C18 1.431990(10) . 1_555 N
C19 D26 1.957130(10) . 1_555 N
C19 D58 2.065510(10) . 1_555 N
C19 D59 0.994730(10) . 1_555 N
C19 D60 1.101970(10) . 1_555 N
O20 C11 1.280230(10) . 1_555 N
O21 C1 1.521880(10) . 1_555 N
O21 C11 1.485410(10) . 1_555 N
D22 C1 0.846170(10) . 1_555 N
D22 D23 1.253130(10) . 1_555 N
D22 D24 1.300090(10) . 1_555 N
D23 C1 1.163580(10) . 1_555 N
D23 D22 1.253130(10) . 1_555 N
D23 D24 1.359200(10) . 1_555 N
D24 C1 1.224200(20) . 1_555 N
D24 D22 1.300090(10) . 1_555 N
D24 D23 1.359200(10) . 1_555 N
D25 C2 1.323240(20) . 1_555 N
D26 C2 1.166320(10) . 1_555 N
D26 C19 1.957130(10) . 1_555 N
D27 C3 1.213500(10) . 1_555 N
D27 D28 1.462560(10) . 1_555 N
D27 D29 1.638690(10) . 1_555 N
D28 C3 1.301040(20) . 1_555 N
D28 D27 1.462560(10) . 1_555 N
D28 D29 1.391630(10) . 1_555 N
D29 C3 0.956800(10) . 1_555 N
D29 C17 2.063800(20) . 1_555 N
D29 D27 1.638690(10) . 1_555 N
D29 D28 1.391630(10) . 1_555 N
D30 C4 1.129200(10) . 1_555 N
D30 D31 1.734800(10) . 1_555 N
D31 C4 0.876910(10) . 1_555 N
D31 C5 2.029310(10) . 1_555 N
D31 D30 1.734800(10) . 1_555 N
D32 C5 0.996680(10) . 1_555 N
D32 C16 1.995200(10) . 1_555 N
D32 D33 1.707240(10) . 1_555 N
D33 C5 0.904390(10) . 1_555 N
D33 C16 1.822280(20) . 1_555 N
D33 D32 1.707240(10) . 1_555 N
D34 C6 1.082640(10) . 1_555 N
D34 C10 2.053260(10) . 1_555 N
D34 D35 1.574440(10) . 1_555 N
D35 C6 0.897950(10) . 1_555 N
D35 C10 1.890630(20) . 1_555 N
D35 D34 1.574440(10) . 1_555 N
D36 C7 1.109350(10) . 1_555 N
D36 D37 1.464050(10) . 1_555 N
D37 C7 1.299080(10) . 1_555 N
D37 D36 1.464050(10) . 1_555 N
D38 C8 1.046630(10) . 1_555 N
D39 C2 2.016800(10) . 1_555 N
D39 C8 1.192700(10) . 1_555 N
D40 C9 1.295340(10) . 1_555 N
D40 D41 1.678160(10) . 1_555 N
D41 C9 1.253490(20) . 1_555 N
D41 C18 2.092230(20) . 1_555 N
D41 D40 1.678160(10) . 1_555 N
D42 C10 1.119330(10) . 1_555 N
D42 D43 1.715440(10) . 1_555 N
D43 C10 1.174060(20) . 1_555 N
D43 D42 1.715440(10) . 1_555 N
D45 C9 1.912640(20) . 1_555 N
D45 C12 1.169320(10) . 1_555 N
D45 D46 1.682460(10) . 1_555 N
D46 C12 0.944460(10) . 1_555 N
D46 D45 1.682460(10) . 1_555 N
D47 C13 1.219490(10) . 1_555 N
D47 C14 1.998030(10) . 1_555 N
D47 C17 2.009560(10) . 1_555 N
D48 C13 1.137860(20) . 1_555 N
D48 D50 1.832910(20) . 1_554 N
D49 C7 2.061950(10) . 1_555 N
D49 C13 1.991110(10) . 1_555 N
D49 C14 1.230300(10) . 1_555 N
D50 C7 2.092890(20) . 1_555 N
D50 C14 1.154030(20) . 1_555 N
D50 D48 1.832910(20) . 1_556 N
D51 C7 2.039230(10) . 1_555 N
D51 C10 2.071020(10) . 1_555 N
D51 C15 1.053170(10) . 1_555 N
D51 D52 1.724070(10) . 1_555 N
D52 C7 1.967620(20) . 1_555 N
D52 C10 2.000410(20) . 1_555 N
D52 C15 0.957110(10) . 1_555 N
D52 D51 1.724070(10) . 1_555 N
D53 C16 1.236660(20) . 1_555 N
D53 D54 1.759910(10) . 1_555 N
D54 C16 1.054450(10) . 1_555 N
D54 D53 1.759910(10) . 1_555 N
D55 C3 1.913630(30) . 1_555 N
D55 C17 0.991660(10) . 1_555 N
D56 C3 1.683540(10) . 1_555 N
D56 C13 2.070660(10) . 1_555 N
D56 C17 1.313240(10) . 1_555 N
D57 C9 1.957230(20) . 1_555 N
D57 C18 1.211800(20) . 1_555 N
D57 D58 1.876000(20) . 1_555 N
D58 C18 1.085440(10) . 1_555 N
D58 C19 2.065510(10) . 1_555 N
D58 D57 1.876000(20) . 1_555 N
D59 C18 2.081130(20) . 1_555 N
D59 C19 0.994730(10) . 1_555 N
D59 D60 1.548030(10) . 1_555 N
D60 C2 2.013510(10) . 1_555 N
D60 C18 2.041590(10) . 1_555 N
D60 C19 1.101970(10) . 1_555 N
D60 D59 1.548030(10) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 C1 D22 141.36780(20) 1_555 . 1_555 N
O21 C1 D23 138.0081(4) 1_555 . 1_555 N
O21 C1 D24 127.8233(6) 1_555 . 1_555 N
D22 C1 D23 75.3034(6) 1_555 . 1_555 N
D22 C1 D24 75.3369(5) 1_555 . 1_555 N
D23 C1 D24 69.3403(7) 1_555 . 1_555 N
C8 C2 C19 115.7131(6) 1_555 . 1_555 N
C8 C2 D25 101.7580(8) 1_555 . 1_555 N
C8 C2 D26 123.93570(20) 1_555 . 1_555 N
C19 C2 D25 110.6864(7) 1_555 . 1_555 N
C19 C2 D26 91.8631(4) 1_555 . 1_555 N
D25 C2 D26 112.99560(30) 1_555 . 1_555 N
C17 C3 D27 128.5043 1_555 . 1_555 N
C17 C3 D28 140.9024(5) 1_555 . 1_555 N
C17 C3 D29 125.6250(5) 1_555 . 1_555 N
C17 C3 D56 49.79100(30) 1_555 . 1_555 N
D27 C3 D28 71.03480(20) 1_555 . 1_555 N
D27 C3 D29 97.3546(4) 1_555 . 1_555 N
D27 C3 D56 161.93190(20) 1_555 . 1_555 N
D28 C3 D29 74.3519(7) 1_555 . 1_555 N
D28 C3 D56 100.2882(4) 1_555 . 1_555 N
D29 C3 D56 95.3272(5) 1_555 . 1_555 N
C5 C4 C11 97.7535(7) 1_555 . 1_555 N
C5 C4 D30 108.0346(7) 1_555 . 1_555 N
C5 C4 D31 105.2991(4) 1_555 . 1_555 N
C11 C4 D30 110.5637(8) 1_555 . 1_555 N
C11 C4 D31 113.45870(20) 1_555 . 1_555 N
D30 C4 D31 119.1775(4) 1_555 . 1_555 N
C4 C5 C16 100.3080(6) 1_555 . 1_555 N
C4 C5 D32 108.8657(5) 1_555 . 1_555 N
C4 C5 D33 120.4638(6) 1_555 . 1_555 N
C16 C5 D32 98.2520(6) 1_555 . 1_555 N
C16 C5 D33 89.4147(8) 1_555 . 1_555 N
D32 C5 D33 127.73800(20) 1_555 . 1_555 N
C8 C6 C10 111.3066(6) 1_555 . 1_555 N
C8 C6 D34 107.8674(4) 1_555 . 1_555 N
C8 C6 D35 125.8006(6) 1_555 . 1_555 N
C10 C6 D34 103.9646(4) 1_555 . 1_555 N
C10 C6 D35 100.8847(8) 1_555 . 1_555 N
D34 C6 D35 104.91570(10) 1_555 . 1_555 N
C14 C7 C15 116.1078(6) 1_555 . 1_555 N
C14 C7 D36 122.3573(7) 1_555 . 1_555 N
C14 C7 D37 103.60860(20) 1_555 . 1_555 N
C15 C7 D36 120.2048(7) 1_555 . 1_555 N
C15 C7 D37 103.89050(30) 1_555 . 1_555 N
D36 C7 D37 74.4054(4) 1_555 . 1_555 N
C2 C8 C6 107.8489(6) 1_555 . 1_555 N
C2 C8 D38 112.5806(7) 1_555 . 1_555 N
C2 C8 D39 95.0349(6) 1_555 . 1_555 N
C6 C8 D38 114.2299(7) 1_555 . 1_555 N
C6 C8 D39 101.4645(5) 1_555 . 1_555 N
D38 C8 D39 123.29030(30) 1_555 . 1_555 N
C12 C9 C18 124.6839(5) 1_555 . 1_555 N
C12 C9 D40 130.73930(10) 1_555 . 1_555 N
C12 C9 D41 115.9142(7) 1_555 . 1_555 N
C18 C9 D40 96.5944(4) 1_555 . 1_555 N
C18 C9 D41 94.2169(8) 1_555 . 1_555 N
D40 C9 D41 82.33860(20) 1_555 . 1_555 N
C6 C10 C15 116.3101(5) 1_555 . 1_555 N
C6 C10 D42 111.74160(20) 1_555 . 1_555 N
C6 C10 D43 114.0556(7) 1_555 . 1_555 N
C15 C10 D42 112.79610(20) 1_555 . 1_555 N
C15 C10 D43 103.2036(7) 1_555 . 1_555 N
D42 C10 D43 96.80450(20) 1_555 . 1_555 N
C4 C11 O20 151.64630(30) 1_555 . 1_555 N
C4 C11 O21 96.3473(7) 1_555 . 1_555 N
O20 C11 O21 110.0688(6) 1_555 . 1_555 N
C9 C12 C16 112.1240(5) 1_555 . 1_555 N
C9 C12 D45 96.5589(8) 1_555 . 1_555 N
C9 C12 D46 128.23830(10) 1_555 . 1_555 N
C16 C12 D45 99.8106(7) 1_555 . 1_555 N
C16 C12 D46 109.71320(30) 1_555 . 1_555 N
D45 C12 D46 104.9919(5) 1_555 . 1_555 N
C14 C13 C17 89.6497(7) 1_555 . 1_555 N
C14 C13 D47 85.5641(7) 1_555 . 1_555 N
C14 C13 D48 144.7502(5) 1_555 . 1_555 N
C17 C13 D47 86.7335(6) 1_555 . 1_555 N
C17 C13 D48 114.9134(7) 1_555 . 1_555 N
D47 C13 D48 118.9875(4) 1_555 . 1_555 N
C7 C14 C13 101.3743(7) 1_555 . 1_555 N
C7 C14 D49 94.2860(5) 1_555 . 1_555 N
C7 C14 D50 99.5314(8) 1_555 . 1_555 N
C13 C14 D49 84.8506(6) 1_555 . 1_555 N
C13 C14 D50 139.0650(5) 1_555 . 1_555 N
D49 C14 D50 128.10539(20) 1_555 . 1_555 N
C7 C15 C10 116.1775(6) 1_555 . 1_555 N
C7 C15 D51 106.95400(30) 1_555 . 1_555 N
C7 C15 D52 106.7047(8) 1_555 . 1_555 N
C10 C15 D51 104.92200(30) 1_555 . 1_555 N
C10 C15 D52 104.5469(7) 1_555 . 1_555 N
D51 C15 D52 118.02450(20) 1_555 . 1_555 N
C5 C16 C12 108.5161(5) 1_555 . 1_555 N
C5 C16 D53 106.2950(8) 1_555 . 1_555 N
C5 C16 D54 123.71470(20) 1_555 . 1_555 N
C12 C16 D53 98.3790(7) 1_555 . 1_555 N
C12 C16 D54 115.66390(30) 1_555 . 1_555 N
D53 C16 D54 100.0720(4) 1_555 . 1_555 N
C3 C17 C13 94.0570(7) 1_555 . 1_555 N
C3 C17 D55 108.3211(8) 1_555 . 1_555 N
C3 C17 D56 78.2477(8) 1_555 . 1_555 N
C13 C17 D55 139.8802(5) 1_555 . 1_555 N
C13 C17 D56 87.1223(7) 1_555 . 1_555 N
D55 C17 D56 129.1199(4) 1_555 . 1_555 N
C9 C18 C19 124.2599(5) 1_555 . 1_555 N
C9 C18 D57 87.7385(8) 1_555 . 1_555 N
C9 C18 D58 107.29720(20) 1_555 . 1_555 N
C19 C18 D57 116.5678(7) 1_555 . 1_555 N
C19 C18 D58 109.49760(30) 1_555 . 1_555 N
D57 C18 D58 109.37470(20) 1_555 . 1_555 N
C2 C19 C18 115.1590(6) 1_555 . 1_555 N
C2 C19 D59 119.1612(7) 1_555 . 1_555 N
C2 C19 D60 98.2665(4) 1_555 . 1_555 N
C18 C19 D59 116.9469(7) 1_555 . 1_555 N
C18 C19 D60 106.6289(4) 1_555 . 1_555 N
D59 C19 D60 95.0394(4) 1_555 . 1_555 N
C1 O21 C11 115.9645(6) 1_555 . 1_555 N
C1 D22 D23 63.9170(6) 1_555 . 1_555 N
C1 D22 D24 65.6383(7) 1_555 . 1_555 N
D23 D22 D24 64.2978(5) 1_555 . 1_555 N
C1 D23 D22 40.7796 1_555 . 1_555 N
C1 D23 D24 57.4319(7) 1_555 . 1_555 N
D22 D23 D24 59.5272(4) 1_555 . 1_555 N
C1 D24 D22 39.0248(5) 1_555 . 1_555 N
C1 D24 D23 53.2278(6) 1_555 . 1_555 N
D22 D24 D23 56.1750(7) 1_555 . 1_555 N
C3 D27 D28 57.2750(7) 1_555 . 1_555 N
C3 D28 D27 51.6901(6) 1_555 . 1_555 N
C3 D28 D29 41.4568(5) 1_555 . 1_555 N
D27 D28 D29 70.0276(8) 1_555 . 1_555 N
C3 D29 D28 64.1913(7) 1_555 . 1_555 N
C7 D36 D37 58.7222(8) 1_555 . 1_555 N
C7 D37 D36 46.8725(4) 1_555 . 1_555 N
C3 D56 C17 51.9614(6) 1_555 . 1_555 N
C19 D59 D60 45.1618(6) 1_555 . 1_555 N
C19 D60 D59 39.79880(20) 1_555 . 1_555 N
