#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:09:00 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565082.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_1565082
loop_
_publ_author_name
'Drapała, Jakub'
'Marek-Urban, Paulina H.'
'Klimkowski, Piotr'
'Urbanowicz, Karolina A.'
'Gontarczyk, Krzysztof'
'Woźniak, Krzysztof'
'Luliński, Sergiusz'
'Durka, Krzysztof'
_publ_section_title
;
 Design of solvatomorphic structures based on a polyboronated
 tetraphenyladamantane molecular tecton
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8169
_journal_page_last               8182
_journal_paper_doi               10.1039/D1CE01297E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C34 H34 B4 O8, 2(C3 H7.50 N O), 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H63 B4 N4 O12'
_chemical_formula_weight         907.24
_chemical_name_systematic
;
 tetrakis(4-dihydroxyborylphenyl)adamantane dimethylformamide tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.95(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.202(13)
_cell_length_b                   7.1631(2)
_cell_length_c                   25.857(5)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.8880
_cell_measurement_theta_min      3.2960
_cell_volume                     4941(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13019
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.853
_diffrn_reflns_theta_min         3.313
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH, DMF'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0759
_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)+(0.1326P)²+12.0176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3126
_reflns_number_total             4347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01297e3.cif
_cod_data_source_block           1-DMF
_cod_depositor_comments
'Adding full bibliography for 1565076--1565082.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565082
_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.
;
_shelxl_version_number           2013-4
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'
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 0.04369(11) 0.4743(4) 0.79385(13) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.06202(11) 0.5990(4) 0.75923(14) 0.0269(7) Uani 1 1 d . . . . .
H2A H 0.0748 0.5195 0.7378 0.032 Uiso 1 1 calc R U . . .
H2B H 0.0900 0.6784 0.7868 0.032 Uiso 1 1 calc R U . . .
C3 C 0.01930(11) 0.7241(4) 0.71537(13) 0.0258(7) Uani 1 1 d . . . . .
C4 C 0.0000 0.8462(6) 0.7500 0.0250(9) Uani 1 2 d S T P . .
H4A H -0.0275 0.9274 0.7225 0.030 Uiso 0.5 1 calc R U P . .
H4B H 0.0275 0.9274 0.7775 0.030 Uiso 0.5 1 calc R U P . .
C5 C 0.02408(11) 0.6000(4) 0.82689(13) 0.0261(7) Uani 1 1 d . . . . .
H5A H 0.0125 0.5211 0.8496 0.031 Uiso 1 1 calc R U . . .
H5B H 0.0517 0.6798 0.8548 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0000 0.3539(6) 0.7500 0.0263(9) Uani 1 2 d S T P . .
H6A H -0.0121 0.2726 0.7717 0.032 Uiso 0.5 1 calc R U P . .
H6B H 0.0121 0.2726 0.7283 0.032 Uiso 0.5 1 calc R U P . .
C7 C 0.08461(12) 0.3446(4) 0.83646(14) 0.0278(7) Uani 1 1 d . . . . .
C8 C 0.13405(13) 0.3533(5) 0.84610(16) 0.0366(8) Uani 1 1 d . . . . .
H8 H 0.1435 0.4472 0.8272 0.044 Uiso 1 1 calc R U . . .
C9 C 0.16927(13) 0.2278(5) 0.88254(17) 0.0412(9) Uani 1 1 d . . . . .
H9 H 0.2027 0.2372 0.8884 0.049 Uiso 1 1 calc R U . . .
C10 C 0.15736(13) 0.0857(5) 0.91149(16) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.10799(12) 0.0791(4) 0.90203(15) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.0985 -0.0151 0.9208 0.038 Uiso 1 1 calc R U . . .
C12 C 0.07252(12) 0.2063(4) 0.86607(14) 0.0294(7) Uani 1 1 d . . . . .
H12 H 0.0394 0.1999 0.8613 0.035 Uiso 1 1 calc R U . . .
C13 C 0.03862(12) 0.8536(4) 0.68361(14) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.07601(12) 0.9848(4) 0.71475(14) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.0901 0.9894 0.7562 0.035 Uiso 1 1 calc R U . . .
C15 C 0.09296(13) 1.1080(4) 0.68670(15) 0.0323(7) Uani 1 1 d . . . . .
H15 H 0.1182 1.1964 0.7090 0.039 Uiso 1 1 calc R U . . .
C16 C 0.07294(13) 1.1034(5) 0.62494(15) 0.0342(8) Uani 1 1 d . . . . .
C20 C 0.13269(15) 0.5291(5) 0.49811(17) 0.0452(9) Uani 1 1 d . . . . .
H20 H 0.1670 0.5415 0.5077 0.054 Uiso 1 1 calc R U . . .
C21 C 0.06008(18) 0.6672(7) 0.4980(2) 0.0646(13) Uani 1 1 d . . . . .
H21A H 0.0522 0.7818 0.5127 0.097 Uiso 1 1 calc R U . . .
H21B H 0.0523 0.5586 0.5154 0.097 Uiso 1 1 calc R U . . .
H21C H 0.0400 0.6622 0.4553 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1431(2) 0.8148(7) 0.5504(2) 0.0807(17) Uani 1 1 d . . . . .
H22A H 0.1217 0.9049 0.5567 0.121 Uiso 1 1 calc R U . . .
H22B H 0.1605 0.8773 0.5315 0.121 Uiso 1 1 calc R U . . .
H22C H 0.1678 0.7637 0.5882 0.121 Uiso 1 1 calc R U . . .
C26 C 0.01878(13) 0.8496(5) 0.62281(14) 0.0322(7) Uani 1 1 d . . . . .
H26 H -0.0067 0.7623 0.6004 0.039 Uiso 1 1 calc R U . . .
C27 C 0.03612(13) 0.9725(5) 0.59501(15) 0.0350(8) Uani 1 1 d . . . . .
H27 H 0.0221 0.9666 0.5536 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2545(2) 0.4201(9) 0.3356(3) 0.0920(19) Uani 1 1 d . . . . .
H28A H 0.2768 0.3436 0.3691 0.138 Uiso 1 1 calc R U . . .
H28B H 0.2380 0.5137 0.3483 0.138 Uiso 1 1 calc R U . . .
H28C H 0.2741 0.4830 0.3193 0.138 Uiso 1 1 calc R U . . .
C29 C 0.2197(2) 0.1005(8) 0.3036(3) 0.0736(14) Uani 1 1 d . . . . .
H29A H 0.2482 0.0765 0.3421 0.110 Uiso 1 1 calc R U . . .
H29B H 0.2243 0.0315 0.2737 0.110 Uiso 1 1 calc R U . . .
H29C H 0.1887 0.0595 0.3034 0.110 Uiso 1 1 calc R U . . .
C30 C 0.18201(15) 0.3705(7) 0.24111(19) 0.0512(10) Uani 1 1 d . . . . .
H30 H 0.1585 0.2860 0.2136 0.061 Uiso 1 1 calc R U . . .
N1 N 0.11272(14) 0.6655(5) 0.51358(15) 0.0517(9) Uani 1 1 d . . . . .
N2 N 0.21669(13) 0.3010(5) 0.29080(16) 0.0556(9) Uani 1 1 d . . . . .
O1 O 0.18953(10) -0.2034(4) 0.97771(15) 0.0599(9) Uani 1 1 d D . . . .
O2 O 0.24489(11) -0.0329(5) 0.95685(17) 0.0744(11) Uani 1 1 d D . . . .
O3 O 0.12568(11) 1.3665(4) 0.61252(12) 0.0511(7) Uani 1 1 d D . . . .
O4 O 0.06800(11) 1.2013(4) 0.52997(12) 0.0516(7) Uani 1 1 d D . . . .
O5 O 0.11083(10) 0.3835(4) 0.47181(12) 0.0448(6) Uani 1 1 d . . . . .
O6 O 0.17781(12) 0.5353(5) 0.22779(14) 0.0654(9) Uani 1 1 d . . . . .
B1 B 0.19796(18) -0.0562(6) 0.9504(2) 0.0502(11) Uani 1 1 d . . . . .
B2 B 0.09035(16) 1.2324(6) 0.5895(2) 0.0402(9) Uani 1 1 d . . . . .
H1 H 0.1603(8) -0.236(6) 0.971(2) 0.060 Uiso 1 1 d D U . . .
H2 H 0.2666(13) -0.098(6) 0.9844(14) 0.060 Uiso 1 1 d D U . . .
H3 H 0.1398(16) 1.405(6) 0.6478(8) 0.060 Uiso 1 1 d D U . . .
H4X H 0.085(3) 1.259(11) 0.517(4) 0.060 Uiso 0.5 1 d D U P . .
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'
N N 0.0311 0.0180 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C7 C1 C5 110.4(2) . . ?
C7 C1 C6 108.4(3) . . ?
C5 C1 C6 108.5(2) . . ?
C7 C1 C2 112.5(2) . . ?
C5 C1 C2 108.7(2) . . ?
C6 C1 C2 108.3(2) . . ?
C1 C2 C3 111.1(2) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C13 C3 C5 112.5(2) . 2_556 ?
C13 C3 C2 110.5(2) . . ?
C5 C3 C2 109.1(2) 2_556 . ?
C13 C3 C4 108.1(2) . . ?
C5 C3 C4 108.2(2) 2_556 . ?
C2 C3 C4 108.3(2) . . ?
C3 C4 C3 111.2(3) . 2_556 ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 2_556 . ?
C3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 2_556 . ?
H4A C4 H4B 108.0 . . ?
C3 C5 C1 111.5(2) 2_556 . ?
C3 C5 H5A 109.3 2_556 . ?
C1 C5 H5A 109.3 . . ?
C3 C5 H5B 109.3 2_556 . ?
C1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C1 111.8(3) . 2_556 ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 2_556 . ?
C1 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 2_556 . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 C1 122.6(3) . . ?
C12 C7 C1 119.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 B1 123.3(3) . . ?
C9 C10 B1 119.9(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C26 C13 C14 117.9(3) . . ?
C26 C13 C3 121.6(3) . . ?
C14 C13 C3 120.6(3) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C27 C16 C15 116.9(3) . . ?
C27 C16 B2 118.6(3) . . ?
C15 C16 B2 124.4(3) . . ?
O5 C20 N1 126.1(4) . . ?
O5 C20 H20 117.0 . . ?
N1 C20 H20 117.0 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 C13 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C13 C26 H26 119.9 . . ?
C16 C27 C26 122.8(3) . . ?
C16 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 N2 124.8(5) . . ?
O6 C30 H30 117.6 . . ?
N2 C30 H30 117.6 . . ?
C20 N1 C22 121.1(4) . . ?
C20 N1 C21 121.7(4) . . ?
C22 N1 C21 117.0(4) . . ?
C30 N2 C28 121.4(4) . . ?
C30 N2 C29 121.8(4) . . ?
C28 N2 C29 116.8(4) . . ?
B1 O1 H1 123(3) . . ?
B1 O2 H2 113(3) . . ?
B2 O3 H3 127(3) . . ?
B2 O4 H4X 107(6) . . ?
O2 B1 O1 118.1(4) . . ?
O2 B1 C10 117.6(3) . . ?
O1 B1 C10 124.3(4) . . ?
O3 B2 O4 118.6(3) . . ?
O3 B2 C16 125.4(4) . . ?
O4 B2 C16 115.9(3) . . ?
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 C7 1.526(4) . ?
C1 C5 1.538(4) . ?
C1 C6 1.539(4) . ?
C1 C2 1.540(4) . ?
C2 C3 1.544(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C13 1.525(4) . ?
C3 C5 1.536(4) 2_556 ?
C3 C4 1.548(4) . ?
C4 C3 1.548(4) 2_556 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C3 1.536(4) 2_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C1 1.539(4) 2_556 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.395(5) . ?
C7 C12 1.401(4) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 B1 1.546(6) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C26 1.396(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(5) . ?
C15 H15 0.9500 . ?
C16 C27 1.381(5) . ?
C16 B2 1.556(5) . ?
C20 O5 1.251(5) . ?
C20 N1 1.306(5) . ?
C20 H20 0.9500 . ?
C21 N1 1.446(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.440(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N2 1.461(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.467(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.220(5) . ?
C30 N2 1.317(6) . ?
C30 H30 0.9500 . ?
O1 B1 1.359(5) . ?
O1 H1 0.850(10) . ?
O2 B1 1.357(5) . ?
O2 H2 0.847(10) . ?
O3 B2 1.349(5) . ?
O3 H3 0.852(10) . ?
O4 B2 1.379(5) . ?
O4 H4X 0.847(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 O2 0.95 2.43 3.345(5) 160.8 4_556
C21 H21B O4 0.98 2.60 3.420(6) 141.4 1_545
C22 H22A O4 0.98 2.56 3.459(7) 152.2 .
O1 H1 O5 0.850(10) 1.84(2) 2.645(4) 158(5) 6_556
O2 H2 O1 0.847(10) 1.88(2) 2.685(4) 159(5) 7_547
O3 H3 O6 0.852(10) 1.885(13) 2.731(5) 172(5) 6_576
O4 H4X O5 0.847(10) 1.90(2) 2.732(4) 167(9) 1_565
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
C7 C1 C2 C3 178.4(2) . . . . ?
C5 C1 C2 C3 -59.1(3) . . . . ?
C6 C1 C2 C3 58.6(3) . . . . ?
C1 C2 C3 C13 177.2(2) . . . . ?
C1 C2 C3 C5 -58.6(3) . . . 2_556 ?
C1 C2 C3 C4 58.9(3) . . . . ?
C13 C3 C4 C3 -178.8(3) . . . 2_556 ?
C5 C3 C4 C3 59.08(18) 2_556 . . 2_556 ?
C2 C3 C4 C3 -59.04(18) . . . 2_556 ?
C7 C1 C5 C3 -176.7(2) . . . 2_556 ?
C6 C1 C5 C3 -58.1(3) . . . 2_556 ?
C2 C1 C5 C3 59.5(3) . . . 2_556 ?
C7 C1 C6 C1 178.6(3) . . . 2_556 ?
C5 C1 C6 C1 58.71(18) . . . 2_556 ?
C2 C1 C6 C1 -59.07(18) . . . 2_556 ?
C5 C1 C7 C8 -115.9(3) . . . . ?
C6 C1 C7 C8 125.4(3) . . . . ?
C2 C1 C7 C8 5.6(4) . . . . ?
C5 C1 C7 C12 66.2(4) . . . . ?
C6 C1 C7 C12 -52.5(3) . . . . ?
C2 C1 C7 C12 -172.2(3) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C1 C7 C8 C9 -176.6(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C8 C9 C10 B1 177.9(4) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
B1 C10 C11 C12 -178.7(4) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
C1 C7 C12 C11 175.8(3) . . . . ?
C5 C3 C13 C26 -1.9(4) 2_556 . . . ?
C2 C3 C13 C26 120.3(3) . . . . ?
C4 C3 C13 C26 -121.3(3) . . . . ?
C5 C3 C13 C14 176.1(3) 2_556 . . . ?
C2 C3 C13 C14 -61.7(4) . . . . ?
C4 C3 C13 C14 56.7(3) . . . . ?
C26 C13 C14 C15 0.3(5) . . . . ?
C3 C13 C14 C15 -177.8(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C27 0.4(5) . . . . ?
C14 C15 C16 B2 -178.5(3) . . . . ?
C14 C13 C26 C27 0.1(5) . . . . ?
C3 C13 C26 C27 178.2(3) . . . . ?
C15 C16 C27 C26 0.0(5) . . . . ?
B2 C16 C27 C26 178.9(3) . . . . ?
C13 C26 C27 C16 -0.2(5) . . . . ?
O5 C20 N1 C22 171.7(4) . . . . ?
O5 C20 N1 C21 -4.0(6) . . . . ?
O6 C30 N2 C28 -0.3(7) . . . . ?
O6 C30 N2 C29 -179.4(4) . . . . ?
C11 C10 B1 O2 -179.0(4) . . . . ?
C9 C10 B1 O2 2.5(7) . . . . ?
C11 C10 B1 O1 1.9(7) . . . . ?
C9 C10 B1 O1 -176.6(4) . . . . ?
C27 C16 B2 O3 179.8(3) . . . . ?
C15 C16 B2 O3 -1.3(6) . . . . ?
C27 C16 B2 O4 -1.7(5) . . . . ?
C15 C16 B2 O4 177.2(3) . . . . ?
