#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/16/4511604.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_4511604
loop_
_publ_author_name
'Halevas, E.'
'Hatzidimitriou, A.'
'Bertmer, M.'
'Vangelis, A. A.'
'Antzara, A.'
'Mateescu, C.'
'Salifoglou, A.'
_publ_section_title
;
 Structure Lattice-Dimensionality and Spectroscopic Property Correlations
 in Novel Binary and Ternary Materials of Group 13 Elements with
 α-Hydroxycarboxylic Benzilic Acid and Phenanthroline
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4041
_journal_paper_doi               10.1021/cg500638z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C31 H27 B1 N2 O7'
_chemical_formula_sum            'C31 H27 B N2 O7'
_chemical_formula_weight         550.38
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                105.473(8)
_cell_angle_beta                 100.160(9)
_cell_angle_gamma                103.095(11)
_cell_formula_units_Z            2
_cell_length_a                   8.728(2)
_cell_length_b                   11.925(3)
_cell_length_c                   14.660(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1386.0(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41166
_diffrn_reflns_theta_full        25.272
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_min         1.489
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.223
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0012516
_refine_ls_shift/su_mean         0.0000173
_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: 
 4.75 6.32 1.99 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1305
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1210
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3718
_reflns_number_total             6249
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.92
_oxford_diffrn_Wilson_scale      19.90
_oxford_refine_ls_r_factor_ref   0.0616
_oxford_refine_ls_scale          0.3169(5)
_oxford_reflns_number_all        6227
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            cg500638z_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511601--4511607.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C31 H27 B1 N2 O7'
_cod_database_code               4511604
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT B    (    1 ,X'S,U'S)  UNTIL C    (   23 ) 
CONT C    (   24 ,X'S,U[ISO])  UNTIL C    (   25 ) 
CONT C    (   26 ,X'S,U'S) 
CONT C    (   27 ,X'S,U[ISO])  UNTIL C    (   28 ) 
CONT C    (   29 ,X'S,U'S) 
CONT C    (   30 ,X'S,U[ISO])  UNTIL N    (    2 ) 
CONT N    (    3 ,X'S,U'S) 
RIDE O   (   7,X'S) H   (  72,X'S) H   ( 382,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,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   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 351,X'S) 
RIDE C   (  25,X'S) H   ( 362,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   (  13,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 343,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE N   (   1,X'S) H   (  12,X'S) 
RIDE N   (   2,X'S) H   (  22,X'S) 
RIDE N   (   3,X'S) H   (  31,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.390000 , 0.05000 = C(29) TO N(1) 
DISTANCE 1.390000 , 0.05000 = C(29) TO N(2) 
DISTANCE 1.330000 , 0.05000 = C(30) TO N(2) 
DISTANCE 1.330000 , 0.05000 = C(31) TO N(1) 
DISTANCE 1.400000 , 0.05000 = C(30) TO C(31) 
DISTANCE 1.390000 , 0.05000 = C(32) TO N(3) 
DISTANCE 1.390000 , 0.05000 = C(34) TO N(3) 
DISTANCE 1.400000 , 0.05000 = C(33) TO C(34) 
DISTANCE 1.400000 , 0.05000 = C(36) TO C(26) 
DISTANCE 1.400000 , 0.05000 = C(23) TO C(24) 
DISTANCE 1.400000 , 0.05000 = C(24) TO C(25) 
DISTANCE 1.400000 , 0.05000 = C(25) TO C(26) 
DISTANCE 1.400000 , 0.05000 = C(26) TO C(27) 
DISTANCE 1.400000 , 0.05000 = C(27) TO C(28) 
DISTANCE 1.400000 , 0.05000 = C(28) TO C(23) 
ANGLE 120.000000 , 0.100000 = C(36) TO C(26) TO C(37) 
ANGLE 120.000000 , 0.100000 = C(25) TO C(26) TO C(27) 
ANGLE 120.000000 , 0.100000 = C(35) TO C(23) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(24) TO C(23) TO C(28) 
DISTANCE 1.400000 , 0.001000 = C(23) TO C(35) 
DISTANCE 1.400000 , 0.001000 = C(35) TO C(36) 
DISTANCE 1.400000 , 0.001000 = C(26) TO C(36) 
DISTANCE 1.400000 , 0.001000 = C(26) TO C(37) 
DISTANCE 1.400000 , 0.001000 = C(37) TO C(38) 
DISTANCE 1.400000 , 0.001000 = C(23) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(23) TO C(38) TO C(37) 
ANGLE 120.000000 , 0.100000 = C(26) TO C(37) TO C(38) 
ANGLE 120.000000 , 0.100000 = C(26) TO C(37) TO C(38) 
END                                                                             
;
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
B1 B 0.3618(5) 0.2519(4) 0.2684(3) 0.0488 1.0000 Uani .
O1 O 0.4585(3) 0.3711(2) 0.2685(2) 0.0550 1.0000 Uani .
O2 O 0.4290(3) 0.5056(2) 0.1936(3) 0.0697 1.0000 Uani .
O3 O 0.2115(3) 0.2242(2) 0.19306(19) 0.0494 1.0000 Uani .
O4 O 0.3358(3) 0.2622(2) 0.36585(19) 0.0548 1.0000 Uani .
O5 O 0.3913(3) 0.1816(3) 0.48374(19) 0.0647 1.0000 Uani .
O6 O 0.4463(3) 0.1587(3) 0.2497(2) 0.0593 1.0000 Uani .
O7 O 0.6936(5) 0.6429(3) 0.3817(3) 0.0969 1.0000 Uani .
C1 C 0.2223(4) 0.3116(3) 0.1444(3) 0.0446 1.0000 Uani .
C2 C 0.3809(4) 0.4086(4) 0.2042(3) 0.0478 1.0000 Uani .
C3 C 0.2416(4) 0.2534(3) 0.0420(3) 0.0432 1.0000 Uani .
C4 C 0.3264(5) 0.3171(4) -0.0093(3) 0.0596 1.0000 Uani .
C5 C 0.3333(6) 0.2577(5) -0.1033(4) 0.0776 1.0000 Uani .
C6 C 0.2573(7) 0.1367(6) -0.1491(4) 0.0835 1.0000 Uani .
C7 C 0.1738(6) 0.0704(5) -0.0998(3) 0.0751 1.0000 Uani .
C8 C 0.1682(5) 0.1297(4) -0.0052(3) 0.0561 1.0000 Uani .
C9 C 0.0750(4) 0.3552(3) 0.1386(3) 0.0468 1.0000 Uani .
C10 C -0.0109(5) 0.3683(4) 0.0551(3) 0.0591 1.0000 Uani .
C11 C -0.1453(5) 0.4120(4) 0.0571(3) 0.0687 1.0000 Uani .
C12 C -0.2017(5) 0.4425(4) 0.1391(3) 0.0656 1.0000 Uani .
C13 C -0.1171(6) 0.4279(5) 0.2220(3) 0.0793 1.0000 Uani .
C14 C 0.0194(6) 0.3863(5) 0.2219(3) 0.0750 1.0000 Uani .
C15 C 0.4676(4) 0.1142(4) 0.3308(3) 0.0528 1.0000 Uani .
C16 C 0.3937(4) 0.1865(4) 0.4033(3) 0.0485 1.0000 Uani .
C17 C 0.6486(5) 0.1375(5) 0.3756(4) 0.0718 1.0000 Uani .
C18 C 0.7614(5) 0.1626(5) 0.3225(3) 0.0691 1.0000 Uani .
C19 C 0.9233(5) 0.1686(5) 0.3577(4) 0.0806 1.0000 Uani .
C20 C 0.9738(5) 0.1528(5) 0.4460(5) 0.0879 1.0000 Uani .
C21 C 0.8637(6) 0.1328(7) 0.5026(5) 0.1101 1.0000 Uani .
C22 C 0.7022(6) 0.1247(7) 0.4657(4) 0.1058 1.0000 Uani .
C23 C 0.3758(4) -0.0161(2) 0.2977(3) 0.0579 1.0000 Uani D
C24 C 0.2209(10) -0.0539(6) 0.2437(7) 0.061(2) 0.5000 Uiso D
C25 C 0.1269(10) -0.1760(8) 0.2023(8) 0.075(3) 0.5000 Uiso D
C26 C 0.1990(6) -0.2624(3) 0.2233(3) 0.0773 1.0000 Uani D
C27 C 0.3655(10) -0.2247(7) 0.2798(8) 0.065(2) 0.5000 Uiso D
C28 C 0.4534(8) -0.1006(6) 0.3180(7) 0.055(2) 0.5000 Uiso D
C29 C 0.000000(14) 0.500000(14) 0.500000(14) 0.0728 1.0000 Uani D
C30 C -0.154(2) 0.3885(15) 0.5521(12) 0.130(5) 0.5000 Uiso D
C31 C 0.2599(15) 0.5476(11) 0.4880(9) 0.095(3) 0.5000 Uiso D
C32 C 0.5553(17) 0.0690(14) 0.0119(11) 0.099(4) 0.5000 Uiso D
C33 C 0.5871(15) 0.1262(13) 0.0495(9) 0.085(3) 0.5000 Uiso D
C34 C 0.6138(11) 0.0801(8) -0.0431(7) 0.063(2) 0.5000 Uiso D
C35 C 0.2077(5) -0.0505(4) 0.2875(8) 0.085(3) 0.5000 Uiso D
C36 C 0.1194(5) -0.1737(4) 0.2503(10) 0.103(4) 0.5000 Uiso D
C37 C 0.3678(6) -0.2281(3) 0.2374(11) 0.114(5) 0.5000 Uiso D
C38 C 0.4563(5) -0.1050(4) 0.2752(11) 0.112(5) 0.5000 Uiso D
N1 N 0.1650(13) 0.4776(10) 0.5174(8) 0.105(3) 0.5000 Uiso D
N2 N -0.0110(14) 0.4238(10) 0.5491(8) 0.107(3) 0.5000 Uiso D
N3 N 0.4776(4) 0.0364(3) 0.0690(2) 0.0630 1.0000 Uani D
H12 H 0.1895 0.4245 0.5419 0.1362 0.5000 Uiso R
H13 H -0.0926 0.4654 0.5198 0.1208 0.5000 Uiso R
H22 H 0.0528 0.3774 0.5505 0.1320 0.5000 Uiso R
H31 H 0.4853 0.0780 0.1226 0.0768 1.0000 Uiso R
H41 H 0.3769 0.3971 0.0185 0.0716 1.0000 Uiso R
H51 H 0.3896 0.3003 -0.1351 0.0931 1.0000 Uiso R
H61 H 0.2617 0.1007 -0.2105 0.0991 1.0000 Uiso R
H71 H 0.1238 -0.0097 -0.1282 0.0903 1.0000 Uiso R
H72 H 0.6493 0.6815 0.4222 0.1453 1.0000 Uiso R
H81 H 0.1147 0.0861 0.0269 0.0672 1.0000 Uiso R
H101 H 0.0224 0.3489 -0.0012 0.0734 1.0000 Uiso R
H111 H -0.2006 0.4221 -0.0003 0.0836 1.0000 Uiso R
H121 H -0.2931 0.4728 0.1391 0.0799 1.0000 Uiso R
H131 H -0.1539 0.4453 0.2788 0.0952 1.0000 Uiso R
H141 H 0.0782 0.3799 0.2790 0.0880 1.0000 Uiso R
H181 H 0.7300 0.1772 0.2642 0.0819 1.0000 Uiso R
H191 H 0.9973 0.1845 0.3212 0.0976 1.0000 Uiso R
H201 H 1.0810 0.1547 0.4674 0.1038 1.0000 Uiso R
H211 H 0.8972 0.1232 0.5643 0.1316 1.0000 Uiso R
H221 H 0.6260 0.1104 0.5025 0.1256 1.0000 Uiso R
H261 H 0.1397 -0.3467 0.1977 0.1115 1.0000 Uiso R
H272 H 0.4185 -0.2811 0.2946 0.1081 0.5000 Uiso R
H281 H 0.5637 -0.0736 0.3545 0.1027 0.5000 Uiso R
H301 H -0.1948 0.3284 0.5784 0.1449 0.5000 Uiso R
H311 H 0.3643 0.5502 0.4920 0.1114 0.5000 Uiso R
H331 H 0.6357 0.2115 0.0926 0.0958 0.5000 Uiso R
H341 H 0.6791 0.1220 -0.0762 0.0776 0.5000 Uiso R
H343 H 0.6239 0.1459 0.0190 0.1443 0.5000 Uiso R
H351 H 0.1725 0.0049 0.2305 0.0851 0.5000 Uiso R
H352 H 0.1563 0.0063 0.3045 0.0995 0.5000 Uiso R
H361 H 0.0114 -0.1961 0.2439 0.1261 0.5000 Uiso R
H362 H 0.0215 -0.1977 0.1642 0.1051 0.5000 Uiso R
H371 H 0.4199 -0.2851 0.2232 0.1373 0.5000 Uiso R
H381 H 0.5649 -0.0829 0.2840 0.1315 0.5000 Uiso R
H382 H 0.6231 0.6141 0.3271 0.1455 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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
O1 . B1 O3 . 103.6(3) yes
O1 . B1 O4 . 109.4(3) yes
O3 . B1 O4 . 113.4(3) yes
O1 . B1 O6 . 112.8(3) yes
O3 . B1 O6 . 113.2(3) yes
O4 . B1 O6 . 104.5(3) yes
B1 . O1 C2 . 111.1(3) yes
B1 . O3 C1 . 110.8(3) yes
B1 . O4 C16 . 111.9(3) yes
B1 . O6 C15 . 109.8(3) yes
H72 . O7 H382 . 105.9 no
O3 . C1 C2 . 103.3(3) yes
O3 . C1 C3 . 108.1(3) yes
C2 . C1 C3 . 108.6(3) yes
O3 . C1 C9 . 110.6(3) yes
C2 . C1 C9 . 114.9(3) yes
C3 . C1 C9 . 110.9(3) yes
C1 . C2 O1 . 110.3(3) yes
C1 . C2 O2 . 125.4(3) yes
O1 . C2 O2 . 124.3(4) yes
C1 . C3 C4 . 124.1(3) yes
C1 . C3 C8 . 119.3(3) yes
C4 . C3 C8 . 116.6(3) yes
C3 . C4 C5 . 120.3(4) yes
C3 . C4 H41 . 119.8 no
C5 . C4 H41 . 119.9 no
C4 . C5 C6 . 122.1(4) yes
C4 . C5 H51 . 119.0 no
C6 . C5 H51 . 118.9 no
C5 . C6 C7 . 119.1(4) yes
C5 . C6 H61 . 120.4 no
C7 . C6 H61 . 120.5 no
C6 . C7 C8 . 118.8(5) yes
C6 . C7 H71 . 120.7 no
C8 . C7 H71 . 120.6 no
C7 . C8 C3 . 123.1(4) yes
C7 . C8 H81 . 118.5 no
C3 . C8 H81 . 118.3 no
C1 . C9 C10 . 124.5(3) yes
C1 . C9 C14 . 118.5(3) yes
C10 . C9 C14 . 116.9(3) yes
C9 . C10 C11 . 120.4(4) yes
C9 . C10 H101 . 119.3 no
C11 . C10 H101 . 120.2 no
C10 . C11 C12 . 123.1(4) yes
C10 . C11 H111 . 119.0 no
C12 . C11 H111 . 117.9 no
C11 . C12 C13 . 116.4(3) yes
C11 . C12 H121 . 121.8 no
C13 . C12 H121 . 121.8 no
C12 . C13 C14 . 121.4(4) yes
C12 . C13 H131 . 118.8 no
C14 . C13 H131 . 119.8 no
C13 . C14 C9 . 121.7(4) yes
C13 . C14 H141 . 120.7 no
C9 . C14 H141 . 117.6 no
O6 . C15 C16 . 104.8(3) yes
O6 . C15 C17 . 110.3(3) yes
C16 . C15 C17 . 110.2(3) yes
O6 . C15 C23 . 108.6(3) yes
C16 . C15 C23 . 109.9(3) yes
C17 . C15 C23 . 112.7(3) yes
C15 . C16 O4 . 109.1(3) yes
C15 . C16 O5 . 127.1(3) yes
O4 . C16 O5 . 123.8(4) yes
C15 . C17 C18 . 120.2(4) yes
C15 . C17 C22 . 121.2(3) yes
C18 . C17 C22 . 118.4(4) yes
C17 . C18 C19 . 120.3(4) yes
C17 . C18 H181 . 120.1 no
C19 . C18 H181 . 119.6 no
C18 . C19 C20 . 120.5(4) yes
C18 . C19 H191 . 119.6 no
C20 . C19 H191 . 119.9 no
C19 . C20 C21 . 120.0(4) yes
C19 . C20 H201 . 119.4 no
C21 . C20 H201 . 120.6 no
C20 . C21 C22 . 118.8(5) yes
C20 . C21 H211 . 121.0 no
C22 . C21 H211 . 120.2 no
C21 . C22 C17 . 121.8(4) yes
C21 . C22 H221 . 119.9 no
C17 . C22 H221 . 118.2 no
C15 . C23 C24 . 120.0(4) yes
C15 . C23 C28 . 119.7(4) yes
C24 . C23 C28 . 120.16(14) yes
C15 . C23 C35 . 119.9(3) yes
C24 . C23 C35 . 27.9(5) yes
C28 . C23 C35 . 114.4(4) yes
C15 . C23 C38 . 120.1(3) yes
C24 . C23 C38 . 112.1(4) yes
C28 . C23 C38 . 25.6(6) yes
C35 . C23 C38 . 119.95(13) yes
C23 . C24 C25 . 124.7(6) yes
C23 . C24 H351 . 118.2 no
C25 . C24 H351 . 117.0 no
C24 . C25 C26 . 116.6(7) yes
C24 . C25 H362 . 121.5 no
C26 . C25 H362 . 121.8 no
C25 . C26 C27 . 119.78(14) yes
C25 . C26 C36 . 29.5(6) yes
C27 . C26 C36 . 112.2(5) yes
C25 . C26 C37 . 113.4(5) yes
C27 . C26 C37 . 25.0(7) yes
C36 . C26 C37 . 119.89(13) yes
C25 . C26 H261 . 120.0 no
C27 . C26 H261 . 120.2 no
C36 . C26 H261 . 120.7 no
C37 . C26 H261 . 119.4 no
C26 . C27 C28 . 120.5(6) yes
C26 . C27 H272 . 122.0 no
C28 . C27 H272 . 117.5 no
C27 . C28 C23 . 118.1(6) yes
C27 . C28 H281 . 122.1 no
C23 . C28 H281 . 119.8 no
N1 2_566 C29 H13 2_566 127.8 no
N1 2_566 C29 N2 2_566 74.9(6) yes
H13 2_566 C29 N2 2_566 52.9 no
N1 2_566 C29 N1 . 179.992 yes
H13 2_566 C29 N1 . 52.2 no
N2 2_566 C29 N1 . 105.1(6) yes
N1 2_566 C29 N2 . 105.1(6) yes
H13 2_566 C29 N2 . 127.1 no
N2 2_566 C29 N2 . 179.991 yes
N1 . C29 N2 . 74.9(6) yes
N1 2_566 C29 H13 . 52.2 no
H13 2_566 C29 H13 . 180.0 no
N2 2_566 C29 H13 . 127.1 no
N1 . C29 H13 . 127.8 no
N2 . C29 H13 . 52.9 no
C31 2_566 C30 N2 . 114.0(14) yes
C31 2_566 C30 H301 . 120.6 no
N2 . C30 H301 . 125.4 no
C30 2_566 C31 N1 . 102.2(12) yes
C30 2_566 C31 H311 . 133.7 no
N1 . C31 H311 . 124.1 no
N3 2_655 C32 N3 . 105.4(11) yes
N3 2_655 C32 H343 . 124.9 no
N3 . C32 H343 . 129.6 no
C34 . C33 N3 . 110.1(11) yes
C34 . C33 H331 . 124.3 no
N3 . C33 H331 . 125.6 no
C33 . C34 N3 2_655 100.1(9) yes
C33 . C34 H341 . 128.2 no
N3 2_655 C34 H341 . 131.7 no
C23 . C35 C36 . 119.8(2) yes
C23 . C35 H352 . 120.2 no
C36 . C35 H352 . 120.0 no
C26 . C36 C35 . 120.1(2) yes
C26 . C36 H361 . 119.9 no
C35 . C36 H361 . 120.0 no
C26 . C37 C38 . 120.00(9) yes
C26 . C37 H371 . 120.1 no
C38 . C37 H371 . 119.9 no
C23 . C38 C37 . 120.08(10) yes
C23 . C38 H381 . 119.9 no
C37 . C38 H381 . 120.0 no
C29 . N1 C31 . 109.2(9) yes
C29 . N1 H12 . 125.7 no
C31 . N1 H12 . 125.1 no
C29 . N2 C30 . 108.9(12) yes
C29 . N2 H22 . 122.5 no
C30 . N2 H22 . 121.1 no
C32 2_655 N3 C33 . 105.1(10) yes
C32 2_655 N3 C34 2_655 44.6(6) yes
C33 . N3 C34 2_655 149.7(8) yes
C32 2_655 N3 C32 . 74.6(11) yes
C33 . N3 C32 . 30.6(7) yes
C34 2_655 N3 C32 . 119.2(8) yes
C32 2_655 N3 H31 . 160.0 no
C33 . N3 H31 . 93.6 no
C34 2_655 N3 H31 . 116.4 no
C32 . N3 H31 . 124.1 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
B1 O1 . 1.479(5) yes
B1 O3 . 1.465(5) yes
B1 O4 . 1.464(5) yes
B1 O6 . 1.461(4) yes
O1 C2 . 1.298(4) yes
O2 C2 . 1.200(4) yes
O3 C1 . 1.407(4) yes
O4 C16 . 1.321(4) yes
O5 C16 . 1.199(4) yes
O6 C15 . 1.427(4) yes
O7 H72 . 0.854 no
O7 H382 . 0.848 no
C1 C2 . 1.526(5) yes
C1 C3 . 1.534(5) yes
C1 C9 . 1.490(4) yes
C3 C4 . 1.392(5) yes
C3 C8 . 1.391(5) yes
C4 C5 . 1.390(6) yes
C4 H41 . 0.900 no
C5 C6 . 1.366(7) yes
C5 H51 . 0.900 no
C6 C7 . 1.382(7) yes
C6 H61 . 0.900 no
C7 C8 . 1.393(6) yes
C7 H71 . 0.900 no
C8 H81 . 0.900 no
C9 C10 . 1.384(5) yes
C9 C14 . 1.384(5) yes
C10 C11 . 1.389(5) yes
C10 H101 . 0.913 no
C11 C12 . 1.370(6) yes
C11 H111 . 0.946 no
C12 C13 . 1.382(6) yes
C12 H121 . 0.947 no
C13 C14 . 1.390(5) yes
C13 H131 . 0.933 no
C14 H141 . 0.932 no
C15 C16 . 1.515(5) yes
C15 C17 . 1.530(5) yes
C15 C23 . 1.479(5) yes
C17 C18 . 1.388(5) yes
C17 C22 . 1.382(7) yes
C18 C19 . 1.395(6) yes
C18 H181 . 0.924 no
C19 C20 . 1.369(7) yes
C19 H191 . 0.927 no
C20 C21 . 1.397(7) yes
C20 H201 . 0.926 no
C21 C22 . 1.389(7) yes
C21 H211 . 0.945 no
C22 H221 . 0.941 no
C23 C24 . 1.346(9) yes
C23 C28 . 1.401(9) yes
C23 C35 . 1.4006(14) yes
C23 C38 . 1.3999(14) yes
C24 C25 . 1.404(10) yes
C24 H351 . 0.941 no
C25 C26 . 1.396(11) yes
C25 H362 . 0.928 no
C26 C27 . 1.442(10) yes
C26 C36 . 1.4018(14) yes
C26 C37 . 1.3983(14) yes
C26 H261 . 0.956 no
C27 C28 . 1.408(10) yes
C27 H272 . 0.947 no
C28 H281 . 0.950 no
C29 N1 2_566 1.513(11) yes
C29 H13 2_566 0.950 no
C29 N2 2_566 1.299(11) yes
C29 N1 . 1.513(11) yes
C29 N2 . 1.299(11) yes
C29 H13 . 0.950 no
C30 C31 2_566 1.466(18) yes
C30 N2 . 1.235(16) yes
C30 H301 . 0.933 no
C31 N1 . 1.253(14) yes
C31 H311 . 0.896 no
C32 N3 2_655 1.411(16) yes
C32 N3 . 1.252(14) yes
C32 H343 . 0.943 no
C33 C34 . 1.404(16) yes
C33 N3 . 1.393(13) yes
C33 H331 . 0.990 no
C34 N3 2_655 1.349(9) yes
C34 H341 . 0.953 no
C35 C36 . 1.4007(14) yes
C35 H352 . 0.900 no
C36 H361 . 0.900 no
C37 C38 . 1.3999(14) yes
C37 H371 . 0.900 no
C38 H381 . 0.900 no
N1 H12 . 0.857 no
N2 H22 . 0.871 no
N3 H31 . 0.792 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H12 O7 2_666 159.4(3) 0.857 1.841 2.660(9) yes
C29 . H13 C30 . 146.0(8) 0.950 1.204 2.062(9) yes
C29 . H13 C31 2_566 145.2(5) 0.950 1.414 2.260(9) yes
N1 2_566 H13 C30 . 124.2(9) 1.195 1.204 2.121(9) yes
N1 2_566 H13 N1 . 121.4(4) 1.195 2.226 3.026(9) yes
N2 . H13 C31 2_566 133.6(8) 1.050 1.414 2.269(9) yes
N2 . H13 N1 2_566 169.7(8) 1.050 1.195 2.236(9) yes
N2 . H22 O7 2_666 148.0(3) 0.871 2.354 3.127(9) yes
N2 . H22 C20 1_455 124.2(3) 0.871 2.569 3.143(9) yes
N3 . H31 O6 . 165.52(14) 0.792 1.981 2.755(9) yes
C4 . H41 O2 . 123.79(11) 0.900 2.453 3.047(9) yes
O7 . H72 O5 2_666 159.98(14) 0.854 1.982 2.800(9) yes
C13 . H131 N2 2_566 127.7(3) 0.933 2.545 3.202(9) yes
C22 . H221 O5 . 120.65(14) 0.941 2.389 2.981(9) yes
C28 . H281 C22 . 125.9(2) 0.950 2.379 3.035(9) yes
C27 . H371 O2 1_545 130.8(9) 1.187 2.438 3.337(9) yes
C37 . H371 O2 1_545 150.64(17) 0.900 2.438 3.253(9) yes
O7 . H382 O2 . 168.50(12) 0.848 2.205 3.041(9) yes
