#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:43:48 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516544.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_4516544
loop_
_publ_author_name
'White, Nicholas G.'
'MacLachlan, Mark J.'
_publ_section_title
;
 Anion and Cation Effects on Anion-Templated Assembly of
 Tetrahydroxytriptycene
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5629
_journal_paper_doi               10.1021/acs.cgd.5b01342
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        synthesized
_chemical_formula_moiety         '0.5 (C22 H18 O4), C12 H28 N, Br'
_chemical_formula_sum            'C23 H37 Br N O2'
_chemical_formula_weight         439.45
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 110.784(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.710(4)
_cell_length_b                   8.607(2)
_cell_length_c                   18.326(6)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.38
_cell_volume                     2316.7(11)
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10567
_diffrn_reflns_theta_full        26.326
_diffrn_reflns_theta_max         26.326
_diffrn_reflns_theta_min         2.377
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             931.993
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.99
_refine_ls_abs_structure_details 'Flack (1983), 2139 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.083(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0008498
_refine_ls_shift/su_mean         0.0000313
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.80 6.68 3.25 0.878 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0763
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0763
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3901
_reflns_number_total             4661
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.72
_oxford_diffrn_Wilson_scale      49.82
_oxford_refine_ls_r_factor_ref   0.0397
_oxford_refine_ls_scale          0.14703(5)
_oxford_reflns_number_all        4640
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            cg5b01342_si_002.cif
_cod_data_source_block           TPA
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C23 H37.00 Br1 N1 O2'
_cod_database_code               4516544
_iucr_refine_instructions_details_constraints
;
#
# Punched on 18/03/15 at 16:04:56
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  83,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  51,X'S) H   ( 512,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 532,X'S) H   ( 533,X'S) H   ( 531,X'S) 
RIDE C   (  61,X'S) H   ( 612,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 633,X'S) H   ( 632,X'S) 
RIDE C   (  71,X'S) H   ( 712,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 722,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 732,X'S) H   ( 731,X'S) H   ( 733,X'S) 
RIDE C   (  81,X'S) H   ( 812,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 822,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 833,X'S) H   ( 831,X'S) H   ( 832,X'S) 
RIDE O   (   1,X'S) H   (  11,X'S) 
RIDE O   (   2,X'S) H   (  21,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 18/03/15 at 16:04:56
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C 0.6066(2) 0.8475(3) 0.69339(14) 0.0220 1.0000 Uani .
C2 C 0.68010(19) 0.8460(3) 0.66692(15) 0.0225 1.0000 Uani .
C3 C 0.67072(19) 0.7698(3) 0.59680(15) 0.0220 1.0000 Uani .
C4 C 0.58976(19) 0.6983(3) 0.55340(14) 0.0212 1.0000 Uani .
C5 C 0.51617(18) 0.6999(3) 0.58006(14) 0.0208 1.0000 Uani .
C6 C 0.52507(19) 0.7757(3) 0.64923(14) 0.0213 1.0000 Uani .
C7 C 0.4306(2) 0.6164(4) 0.52554(19) 0.0241 1.0000 Uani .
C8 C 0.3507(2) 0.6170(4) 0.55430(17) 0.0323 1.0000 Uani .
C9 C 0.46407(17) 0.4536(5) 0.51456(12) 0.0288 1.0000 Uani .
C10 C 0.4299(3) 0.3124(4) 0.5298(2) 0.0385 1.0000 Uani .
C11 C 0.4661(3) 0.1729(4) 0.5151(2) 0.0512 1.0000 Uani .
N50 N 0.62237(16) 0.4208(2) 0.82686(11) 0.0230 1.0000 Uani .
C51 C 0.65004(19) 0.4279(3) 0.75501(14) 0.0259 1.0000 Uani .
C52 C 0.6964(2) 0.2847(3) 0.73935(17) 0.0318 1.0000 Uani .
C53 C 0.7304(2) 0.3138(4) 0.67302(18) 0.0349 1.0000 Uani .
C61 C 0.5612(2) 0.2814(3) 0.82248(18) 0.0259 1.0000 Uani .
C62 C 0.4746(2) 0.2750(4) 0.7515(2) 0.0398 1.0000 Uani .
C63 C 0.4162(3) 0.1376(4) 0.7569(3) 0.0579 1.0000 Uani .
C71 C 0.5730(2) 0.5722(3) 0.82854(18) 0.0297 1.0000 Uani .
C72 C 0.5372(3) 0.5937(4) 0.89376(19) 0.0426 1.0000 Uani .
C73 C 0.4793(3) 0.7423(4) 0.8770(2) 0.0479 1.0000 Uani .
C81 C 0.7057(2) 0.4019(3) 0.90140(15) 0.0300 1.0000 Uani .
C82 C 0.7773(3) 0.5244(6) 0.9138(3) 0.0740 1.0000 Uani .
C83 C 0.8549(3) 0.4956(7) 0.9908(2) 0.0738 1.0000 Uani .
Br1 Br 0.80652(2) 0.95513(8) 0.889634(14) 0.0437 1.0000 Uani .
O1 O 0.60864(14) 0.9208(2) 0.76066(10) 0.0293 1.0000 Uani .
O2 O 0.76120(13) 0.9182(2) 0.70456(10) 0.0292 1.0000 Uani .
H31 H 0.7202 0.7690 0.5790 0.0292 1.0000 Uiso R
H61 H 0.4763 0.7803 0.6668 0.0273 1.0000 Uiso R
H82 H 0.3670 0.5678 0.6042 0.0500 1.0000 Uiso R
H83 H 0.2996 0.5647 0.5177 0.0501 1.0000 Uiso R
H81 H 0.3331 0.7226 0.5597 0.0498 1.0000 Uiso R
H101 H 0.3829 0.3132 0.5502 0.0511 1.0000 Uiso R
H111 H 0.4442 0.0779 0.5254 0.0630 1.0000 Uiso R
H512 H 0.5950 0.4434 0.7098 0.0342 1.0000 Uiso R
H511 H 0.6899 0.5175 0.7595 0.0343 1.0000 Uiso R
H521 H 0.6534 0.1986 0.7258 0.0413 1.0000 Uiso R
H522 H 0.7469 0.2591 0.7865 0.0412 1.0000 Uiso R
H532 H 0.7511 0.2173 0.6577 0.0570 1.0000 Uiso R
H533 H 0.6839 0.3582 0.6289 0.0573 1.0000 Uiso R
H531 H 0.7811 0.3840 0.6906 0.0571 1.0000 Uiso R
H612 H 0.5962 0.1886 0.8232 0.0351 1.0000 Uiso R
H611 H 0.5438 0.2838 0.8681 0.0353 1.0000 Uiso R
H622 H 0.4907 0.2646 0.7044 0.0512 1.0000 Uiso R
H621 H 0.4410 0.3723 0.7474 0.0512 1.0000 Uiso R
H631 H 0.3634 0.1285 0.7102 0.0931 1.0000 Uiso R
H633 H 0.4509 0.0444 0.7658 0.0930 1.0000 Uiso R
H632 H 0.3954 0.1538 0.8008 0.0931 1.0000 Uiso R
H712 H 0.5210 0.5817 0.7802 0.0379 1.0000 Uiso R
H711 H 0.6159 0.6582 0.8317 0.0381 1.0000 Uiso R
H722 H 0.5006 0.5067 0.8955 0.0532 1.0000 Uiso R
H721 H 0.5885 0.6049 0.9431 0.0531 1.0000 Uiso R
H732 H 0.4567 0.7612 0.9188 0.0751 1.0000 Uiso R
H731 H 0.4281 0.7310 0.8290 0.0751 1.0000 Uiso R
H733 H 0.5147 0.8314 0.8728 0.0750 1.0000 Uiso R
H812 H 0.7348 0.3026 0.8988 0.0383 1.0000 Uiso R
H811 H 0.6848 0.4040 0.9453 0.0381 1.0000 Uiso R
H822 H 0.7985 0.5316 0.8705 0.1020 1.0000 Uiso R
H821 H 0.7482 0.6302 0.9164 0.1023 1.0000 Uiso R
H833 H 0.8932 0.5866 1.0061 0.1150 1.0000 Uiso R
H831 H 0.8894 0.4099 0.9843 0.1149 1.0000 Uiso R
H832 H 0.8306 0.4724 1.0316 0.1151 1.0000 Uiso R
H21 H 0.7737 0.9345 0.7516 0.0475 1.0000 Uiso R
H11 H 0.6619 0.9249 0.7931 0.0466 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C6 . 119.7(2) yes
C2 . C1 O1 . 123.7(2) yes
C6 . C1 O1 . 116.6(2) yes
C1 . C2 C3 . 119.3(2) yes
C1 . C2 O2 . 123.8(2) yes
C3 . C2 O2 . 116.9(2) yes
C2 . C3 C4 . 120.7(3) yes
C2 . C3 H31 . 119.2 no
C4 . C3 H31 . 120.0 no
C7 3_656 C4 C3 . 126.0(2) yes
C7 3_656 C4 C5 . 114.1(2) yes
C3 . C4 C5 . 119.9(2) yes
C4 . C5 C6 . 119.5(2) yes
C4 . C5 C7 . 114.0(2) yes
C6 . C5 C7 . 126.5(3) yes
C1 . C6 C5 . 120.8(3) yes
C1 . C6 H61 . 118.7 no
C5 . C6 H61 . 120.5 no
C5 . C7 C4 3_656 103.8(2) yes
C5 . C7 C8 . 114.2(3) yes
C4 3_656 C7 C8 . 113.7(3) yes
C5 . C7 C9 . 104.5(2) yes
C4 3_656 C7 C9 . 105.2(2) yes
C8 . C7 C9 . 114.3(3) yes
C7 . C8 H82 . 110.8 no
C7 . C8 H83 . 110.2 no
H82 . C8 H83 . 109.6 no
C7 . C8 H81 . 109.9 no
H82 . C8 H81 . 107.9 no
H83 . C8 H81 . 108.4 no
C7 . C9 C9 3_656 114.04(16) yes
C7 . C9 C10 . 126.4(3) yes
C9 3_656 C9 C10 . 119.5(2) yes
C9 . C10 C11 . 119.9(4) yes
C9 . C10 H101 . 119.1 no
C11 . C10 H101 . 121.0 no
C10 . C11 C11 3_656 120.6(2) yes
C10 . C11 H111 . 120.7 no
C11 3_656 C11 H111 . 118.7 no
C51 . N50 C61 . 110.7(2) yes
C51 . N50 C71 . 106.60(19) yes
C61 . N50 C71 . 111.1(2) yes
C51 . N50 C81 . 111.0(2) yes
C61 . N50 C81 . 106.8(2) yes
C71 . N50 C81 . 110.7(2) yes
N50 . C51 C52 . 115.8(2) yes
N50 . C51 H512 . 107.6 no
C52 . C51 H512 . 107.0 no
N50 . C51 H511 . 109.2 no
C52 . C51 H511 . 108.7 no
H512 . C51 H511 . 108.2 no
C51 . C52 C53 . 110.4(2) yes
C51 . C52 H521 . 109.4 no
C53 . C52 H521 . 109.4 no
C51 . C52 H522 . 108.3 no
C53 . C52 H522 . 110.1 no
H521 . C52 H522 . 109.2 no
C52 . C53 H532 . 109.9 no
C52 . C53 H533 . 111.4 no
H532 . C53 H533 . 109.3 no
C52 . C53 H531 . 108.9 no
H532 . C53 H531 . 108.2 no
H533 . C53 H531 . 109.1 no
N50 . C61 C62 . 115.6(2) yes
N50 . C61 H612 . 107.7 no
C62 . C61 H612 . 108.3 no
N50 . C61 H611 . 107.7 no
C62 . C61 H611 . 107.5 no
H612 . C61 H611 . 109.9 no
C61 . C62 C63 . 110.5(3) yes
C61 . C62 H622 . 108.9 no
C63 . C62 H622 . 109.5 no
C61 . C62 H621 . 109.3 no
C63 . C62 H621 . 110.5 no
H622 . C62 H621 . 108.1 no
C62 . C63 H631 . 110.9 no
C62 . C63 H633 . 110.2 no
H631 . C63 H633 . 110.2 no
C62 . C63 H632 . 109.2 no
H631 . C63 H632 . 107.9 no
H633 . C63 H632 . 108.4 no
N50 . C71 C72 . 117.3(2) yes
N50 . C71 H712 . 108.8 no
C72 . C71 H712 . 106.5 no
N50 . C71 H711 . 107.5 no
C72 . C71 H711 . 107.5 no
H712 . C71 H711 . 109.0 no
C71 . C72 C73 . 107.8(3) yes
C71 . C72 H722 . 109.4 no
C73 . C72 H722 . 109.9 no
C71 . C72 H721 . 109.2 no
C73 . C72 H721 . 109.7 no
H722 . C72 H721 . 110.8 no
C72 . C73 H732 . 109.9 no
C72 . C73 H731 . 110.0 no
H732 . C73 H731 . 108.5 no
C72 . C73 H733 . 111.1 no
H732 . C73 H733 . 108.3 no
H731 . C73 H733 . 109.0 no
N50 . C81 C82 . 114.8(3) yes
N50 . C81 H812 . 108.4 no
C82 . C81 H812 . 106.5 no
N50 . C81 H811 . 107.7 no
C82 . C81 H811 . 108.5 no
H812 . C81 H811 . 111.0 no
C81 . C82 C83 . 109.7(4) yes
C81 . C82 H822 . 112.3 no
C83 . C82 H822 . 112.0 no
C81 . C82 H821 . 108.0 no
C83 . C82 H821 . 108.9 no
H822 . C82 H821 . 105.6 no
C82 . C83 H833 . 110.4 no
C82 . C83 H831 . 108.4 no
H833 . C83 H831 . 110.1 no
C82 . C83 H832 . 109.9 no
H833 . C83 H832 . 108.5 no
H831 . C83 H832 . 109.6 no
C1 . O1 H11 . 110.7 no
C2 . O2 H21 . 116.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.402(4) yes
C1 C6 . 1.394(4) yes
C1 O1 . 1.375(3) yes
C2 C3 . 1.403(4) yes
C2 O2 . 1.364(3) yes
C3 C4 . 1.382(4) yes
C3 H31 . 0.943 no
C4 C7 3_656 1.538(4) yes
C4 C5 . 1.406(4) yes
C5 C6 . 1.388(4) yes
C5 C7 . 1.539(4) yes
C6 H61 . 0.932 no
C7 C8 . 1.524(5) yes
C7 C9 . 1.535(5) yes
C8 H82 . 0.957 no
C8 H83 . 0.957 no
C8 H81 . 0.966 no
C9 C9 3_656 1.409(5) yes
C9 C10 . 1.396(5) yes
C10 C11 . 1.395(6) yes
C10 H101 . 0.939 no
C11 C11 3_656 1.365(9) yes
C11 H111 . 0.932 no
N50 C51 . 1.527(3) yes
N50 C61 . 1.521(3) yes
N50 C71 . 1.522(3) yes
N50 C81 . 1.529(3) yes
C51 C52 . 1.510(4) yes
C51 H512 . 0.972 no
C51 H511 . 0.979 no
C52 C53 . 1.512(4) yes
C52 H521 . 0.974 no
C52 H522 . 0.968 no
C53 H532 . 0.969 no
C53 H533 . 0.957 no
C53 H531 . 0.960 no
C61 C62 . 1.514(4) yes
C61 H612 . 0.967 no
C61 H611 . 0.967 no
C62 C63 . 1.521(5) yes
C62 H622 . 0.986 no
C62 H621 . 0.978 no
C63 H631 . 0.960 no
C63 H633 . 0.951 no
C63 H632 . 0.980 no
C71 C72 . 1.502(5) yes
C71 H712 . 0.973 no
C71 H711 . 0.988 no
C72 C73 . 1.536(4) yes
C72 H722 . 0.952 no
C72 H721 . 0.979 no
C73 H732 . 0.966 no
C73 H731 . 0.963 no
C73 H733 . 0.966 no
C81 C82 . 1.498(5) yes
C81 H812 . 0.978 no
C81 H811 . 0.972 no
C82 C83 . 1.523(6) yes
C82 H822 . 0.965 no
C82 H821 . 1.027 no
C83 H833 . 0.966 no
C83 H831 . 0.948 no
C83 H832 . 0.973 no
O1 H11 . 0.838 no
O2 H21 . 0.826 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C71 H711 O1 135.69(9) 0.988 2.591 3.370(5) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
2 2 1 x
1 -1 4 x
1 -3 3 x
-19 -1 6 x
-17 -3 3 x
