#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103348.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_7103348
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Fujii, Yasunobu'
'Mihashi, Yuta'
_publ_section_title
;
 Diol-substituted boron complexes of dipyrrolyl diketones as anion
 receptors and covalently linked 'pivotal' dimers.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4285
_journal_page_last               4287
_journal_paper_doi               10.1039/b806361c
_journal_year                    2008
_chemical_formula_sum            'C28 H30 B N2 O4'
_chemical_formula_weight         469.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.271(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.944(4)
_cell_length_b                   23.283(5)
_cell_length_c                   24.446(4)
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.30
_cell_volume                     10152(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_sigmaI/netI    0.2518
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9959
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2888
_reflns_number_gt                5149
_reflns_number_total             17843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806361c.txt
_cod_data_source_block           61207maeda
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1124(3) 0.2237(2) 0.7246(2) 0.0376(8) Uani 1 1 d U . .
B2 B 0.6114(4) 0.1903(2) 0.7352(3) 0.0446(9) Uani 1 1 d U . .
C1 C 0.1727(3) 0.29298(18) 0.77320(19) 0.0348(8) Uani 1 1 d U . .
C2 C 0.0948(3) 0.30223(19) 0.7737(2) 0.0401(9) Uani 1 1 d U . .
C3 C 0.0657(3) 0.34722(19) 0.7991(2) 0.0467(10) Uani 1 1 d U . .
H3 H 0.0131 0.3521 0.7988 0.056 Uiso 1 1 calc R . .
C4 C 0.1164(3) 0.38614(19) 0.8257(2) 0.0447(10) Uani 1 1 d U . .
H4 H 0.0983 0.4185 0.8439 0.054 Uiso 1 1 calc R . .
C5 C 0.1935(3) 0.37809(19) 0.8257(2) 0.0423(10) Uani 1 1 d U . .
H5 H 0.2263 0.4053 0.8445 0.051 Uiso 1 1 calc R . .
C6 C 0.2245(3) 0.33270(17) 0.79985(19) 0.0334(8) Uani 1 1 d U . .
C7 C 0.3074(3) 0.32548(17) 0.8004(2) 0.0319(8) Uani 1 1 d U . .
C8 C 0.3536(3) 0.34100(18) 0.8474(2) 0.0368(9) Uani 1 1 d U . .
H8 H 0.3312 0.3550 0.8783 0.044 Uiso 1 1 calc R . .
C9 C 0.4325(3) 0.33679(17) 0.8511(2) 0.0369(9) Uani 1 1 d U . .
H9 H 0.4630 0.3452 0.8844 0.044 Uiso 1 1 calc R . .
C10 C 0.4640(3) 0.31976(18) 0.8036(2) 0.0367(9) Uani 1 1 d U . .
C11 C 0.4184(3) 0.30478(18) 0.7567(2) 0.0356(9) Uani 1 1 d U . .
H11 H 0.4400 0.2913 0.7253 0.043 Uiso 1 1 calc R . .
C12 C 0.3395(3) 0.30943(17) 0.75527(19) 0.0328(9) Uani 1 1 d U . .
H12 H 0.3086 0.3012 0.7221 0.039 Uiso 1 1 calc R . .
C13 C 0.5469(3) 0.31448(19) 0.8072(2) 0.0397(9) Uani 1 1 d U . .
C14 C 0.5959(3) 0.3566(2) 0.8338(2) 0.0469(10) Uani 1 1 d U . .
H14 H 0.5743 0.3889 0.8498 0.056 Uiso 1 1 calc R . .
C15 C 0.6725(3) 0.3528(2) 0.8375(2) 0.0482(11) Uani 1 1 d U . .
H15 H 0.7030 0.3817 0.8560 0.058 Uiso 1 1 calc R . .
C16 C 0.7055(3) 0.3054(2) 0.8135(2) 0.0467(10) Uani 1 1 d U . .
H16 H 0.7585 0.3015 0.8163 0.056 Uiso 1 1 calc R . .
C17 C 0.6614(3) 0.2663(2) 0.7869(2) 0.0436(9) Uani 1 1 d U . .
C18 C 0.5847(3) 0.2696(2) 0.7831(2) 0.0420(9) Uani 1 1 d U . .
C19 C 0.1078(3) -0.03175(18) 0.73954(19) 0.0321(9) Uani 1 1 d U . .
H19 H 0.1128 -0.0709 0.7296 0.038 Uiso 1 1 calc R . .
C20 C 0.0846(3) -0.01436(19) 0.7881(2) 0.0363(9) Uani 1 1 d U . .
C21 C 0.0899(3) 0.04690(18) 0.7889(2) 0.0351(9) Uani 1 1 d U . .
C22 C 0.1135(3) 0.06209(18) 0.73640(19) 0.0306(8) Uani 1 1 d U . .
C23 C 0.1172(3) 0.11722(18) 0.71138(19) 0.0303(8) Uani 1 1 d U . .
C24 C 0.1265(3) 0.12444(18) 0.65594(19) 0.0323(9) Uani 1 1 d U . .
H24 H 0.1387 0.0927 0.6341 0.039 Uiso 1 1 calc R . .
C25 C 0.1173(3) 0.18104(19) 0.6326(2) 0.0382(9) Uani 1 1 d U . .
C26 C 0.1221(3) 0.1935(2) 0.5761(2) 0.0431(9) Uani 1 1 d U . .
C27 C 0.1225(3) 0.2459(2) 0.5484(2) 0.0520(10) Uani 1 1 d U . .
C28 C 0.1387(3) 0.2348(2) 0.4970(2) 0.0609(10) Uani 1 1 d U . .
C29 C 0.1478(3) 0.1759(2) 0.4938(2) 0.0589(11) Uani 1 1 d U . .
H29 H 0.1610 0.1560 0.4623 0.071 Uiso 1 1 calc R . .
C30 C 0.0607(3) -0.0514(2) 0.8338(2) 0.0439(11) Uani 1 1 d U . .
H30A H 0.0429 -0.0889 0.8183 0.053 Uiso 1 1 calc R . .
H30B H 0.0181 -0.0327 0.8493 0.053 Uiso 1 1 calc R . .
C31 C 0.1233(3) -0.0617(2) 0.8798(2) 0.0641(15) Uani 1 1 d U . .
H31A H 0.1423 -0.0247 0.8945 0.096 Uiso 1 1 calc R . .
H31B H 0.1640 -0.0830 0.8654 0.096 Uiso 1 1 calc R . .
H31C H 0.1039 -0.0840 0.9092 0.096 Uiso 1 1 calc R . .
C32 C 0.0773(3) 0.0849(2) 0.8345(2) 0.0424(11) Uani 1 1 d U . .
H32A H 0.0473 0.0645 0.8601 0.051 Uiso 1 1 calc R . .
H32B H 0.0483 0.1189 0.8200 0.051 Uiso 1 1 calc R . .
C33 C 0.1506(3) 0.1046(2) 0.8655(2) 0.0619(15) Uani 1 1 d U . .
H33A H 0.1772 0.0714 0.8828 0.093 Uiso 1 1 calc R . .
H33B H 0.1403 0.1323 0.8940 0.093 Uiso 1 1 calc R . .
H33C H 0.1816 0.1229 0.8399 0.093 Uiso 1 1 calc R . .
C34 C 0.1133(3) 0.3049(2) 0.5720(2) 0.0576(12) Uani 1 1 d U . .
H34A H 0.1414 0.3067 0.6091 0.069 Uiso 1 1 calc R . .
H34B H 0.1355 0.3335 0.5486 0.069 Uiso 1 1 calc R . .
C35 C 0.0357(3) 0.3205(2) 0.5762(3) 0.0641(15) Uani 1 1 d U . .
H35A H 0.0335 0.3599 0.5902 0.096 Uiso 1 1 calc R . .
H35B H 0.0142 0.2941 0.6015 0.096 Uiso 1 1 calc R . .
H35C H 0.0070 0.3181 0.5398 0.096 Uiso 1 1 calc R . .
C36 C 0.1499(4) 0.2747(3) 0.4478(3) 0.0722(13) Uani 1 1 d U . .
H36A H 0.1820 0.3076 0.4610 0.087 Uiso 1 1 calc R . .
H36B H 0.1760 0.2533 0.4205 0.087 Uiso 1 1 calc R . .
C37 C 0.0794(4) 0.2959(3) 0.4217(3) 0.0841(19) Uani 1 1 d U . .
H37A H 0.0428 0.2646 0.4182 0.126 Uiso 1 1 calc R . .
H37B H 0.0863 0.3107 0.3850 0.126 Uiso 1 1 calc R . .
H37C H 0.0613 0.3268 0.4440 0.126 Uiso 1 1 calc R . .
C38 C 0.6092(3) -0.0652(2) 0.7306(2) 0.0484(10) Uani 1 1 d U . .
H38 H 0.6082 -0.1029 0.7155 0.058 Uiso 1 1 calc R . .
C39 C 0.5958(3) -0.0501(2) 0.7842(2) 0.0554(10) Uani 1 1 d U . .
C40 C 0.5980(3) 0.0111(2) 0.7880(2) 0.0465(9) Uani 1 1 d U . .
C41 C 0.6153(3) 0.0305(2) 0.7377(2) 0.0366(9) Uani 1 1 d U . .
C42 C 0.6206(3) 0.08871(19) 0.7156(2) 0.0354(9) Uani 1 1 d U . .
C43 C 0.6370(3) 0.10084(19) 0.6635(2) 0.0348(9) Uani 1 1 d U . .
H43 H 0.6558 0.0717 0.6415 0.042 Uiso 1 1 calc R . .
C44 C 0.6259(3) 0.1561(2) 0.6431(2) 0.0389(9) Uani 1 1 d U . .
C45 C 0.6337(3) 0.1729(2) 0.5903(2) 0.0446(9) Uani 1 1 d U . .
C46 C 0.6290(3) 0.2260(2) 0.5618(2) 0.0541(10) Uani 1 1 d U . .
C47 C 0.6410(3) 0.2168(2) 0.5095(2) 0.0540(10) Uani 1 1 d U . .
C48 C 0.6479(3) 0.1589(2) 0.4999(2) 0.0503(11) Uani 1 1 d U . .
H48 H 0.6524 0.1413 0.4653 0.060 Uiso 1 1 calc R . .
C49 C 0.5770(4) -0.0910(3) 0.8293(3) 0.0718(13) Uani 1 1 d U . .
H49A H 0.5515 -0.0688 0.8563 0.086 Uiso 1 1 calc R . .
H49B H 0.5408 -0.1198 0.8126 0.086 Uiso 1 1 calc R . .
C50 C 0.6410(4) -0.1221(4) 0.8594(3) 0.112(2) Uani 1 1 d U . .
H50A H 0.6220 -0.1515 0.8830 0.167 Uiso 1 1 calc R . .
H50B H 0.6725 -0.0949 0.8821 0.167 Uiso 1 1 calc R . .
H50C H 0.6707 -0.1405 0.8330 0.167 Uiso 1 1 calc R . .
C51 C 0.5920(3) 0.0453(2) 0.8402(2) 0.0532(12) Uani 1 1 d U . .
H51A H 0.5637 0.0810 0.8307 0.064 Uiso 1 1 calc R . .
H51B H 0.5634 0.0226 0.8650 0.064 Uiso 1 1 calc R . .
C52 C 0.6646(3) 0.0599(3) 0.8689(2) 0.0672(16) Uani 1 1 d U . .
H52A H 0.6986 0.0270 0.8681 0.101 Uiso 1 1 calc R . .
H52B H 0.6588 0.0697 0.9072 0.101 Uiso 1 1 calc R . .
H52C H 0.6855 0.0929 0.8509 0.101 Uiso 1 1 calc R . .
C53 C 0.6199(3) 0.2866(2) 0.5883(3) 0.0623(13) Uani 1 1 d U . .
H53A H 0.6490 0.2880 0.6251 0.075 Uiso 1 1 calc R . .
H53B H 0.6397 0.3165 0.5650 0.075 Uiso 1 1 calc R . .
C54 C 0.5404(4) 0.2977(3) 0.5934(3) 0.0809(18) Uani 1 1 d U . .
H54A H 0.5122 0.2983 0.5567 0.121 Uiso 1 1 calc R . .
H54B H 0.5353 0.3349 0.6114 0.121 Uiso 1 1 calc R . .
H54C H 0.5206 0.2673 0.6155 0.121 Uiso 1 1 calc R . .
C55 C 0.6420(4) 0.2627(2) 0.4636(2) 0.0655(13) Uani 1 1 d U . .
H55A H 0.5905 0.2777 0.4546 0.079 Uiso 1 1 calc R . .
H55B H 0.6740 0.2951 0.4780 0.079 Uiso 1 1 calc R . .
C56 C 0.6683(4) 0.2425(3) 0.4149(3) 0.0803(18) Uani 1 1 d U . .
H56A H 0.7114 0.2171 0.4242 0.120 Uiso 1 1 calc R . .
H56B H 0.6836 0.2752 0.3934 0.120 Uiso 1 1 calc R . .
H56C H 0.6283 0.2212 0.3931 0.120 Uiso 1 1 calc R . .
N1 N 0.1227(2) 0.01231(14) 0.70751(15) 0.0317(8) Uani 1 1 d U . .
H1 H 0.1360 0.0100 0.6740 0.038 Uiso 1 1 calc R . .
N2 N 0.1353(3) 0.15095(17) 0.54090(18) 0.0535(10) Uani 1 1 d U . .
H2 H 0.1355 0.1139 0.5478 0.064 Uiso 1 1 calc R . .
N3 N 0.6237(2) -0.01633(16) 0.70460(17) 0.0403(9) Uani 1 1 d U . .
H3A H 0.6368 -0.0145 0.6710 0.048 Uiso 1 1 calc R . .
N4 N 0.6470(2) 0.13170(17) 0.54868(16) 0.0449(9) Uani 1 1 d U . .
H4A H 0.6535 0.0946 0.5541 0.054 Uiso 1 1 calc R . .
O1 O 0.05648(18) 0.25699(12) 0.74579(13) 0.0419(8) Uani 1 1 d U . .
O2 O 0.18718(17) 0.24473(11) 0.74490(12) 0.0334(7) Uani 1 1 d U . .
O3 O 0.10509(18) 0.16188(12) 0.74281(12) 0.0377(7) Uani 1 1 d U . .
O4 O 0.10331(18) 0.22442(12) 0.66359(13) 0.0382(7) Uani 1 1 d U . .
O5 O 0.55029(18) 0.22338(13) 0.75556(13) 0.0440(8) Uani 1 1 d U . .
O6 O 0.68173(19) 0.21656(13) 0.76272(14) 0.0474(8) Uani 1 1 d U . .
O7 O 0.60408(18) 0.12956(13) 0.75069(13) 0.0419(8) Uani 1 1 d U . .
O8 O 0.60729(19) 0.19754(13) 0.67393(13) 0.0441(8) Uani 1 1 d U . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O1 B1 O2 110.8(4) . . ?
O1 B1 O4 111.0(4) . . ?
O2 B1 O4 109.5(4) . . ?
O1 B1 O3 109.0(4) . . ?
O2 B1 O3 108.9(4) . . ?
O4 B1 O3 107.5(4) . . ?
O5 B2 O7 109.0(4) . . ?
O5 B2 O6 104.9(4) . . ?
O7 B2 O6 111.8(5) . . ?
O5 B2 O8 108.8(4) . . ?
O7 B2 O8 111.6(4) . . ?
O6 B2 O8 110.5(4) . . ?
O2 C1 C2 112.0(4) . . ?
O2 C1 C6 128.3(4) . . ?
C2 C1 C6 119.7(4) . . ?
C3 C2 O1 127.9(5) . . ?
C3 C2 C1 123.6(5) . . ?
O1 C2 C1 108.4(4) . . ?
C2 C3 C4 116.9(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 123.5(5) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.6(4) . . ?
C5 C6 C7 122.2(4) . . ?
C1 C6 C7 122.2(4) . . ?
C12 C7 C8 118.7(5) . . ?
C12 C7 C6 122.3(5) . . ?
C8 C7 C6 118.7(4) . . ?
C7 C8 C9 122.5(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C13 121.8(4) . . ?
C9 C10 C13 117.8(5) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C13 C14 113.6(5) . . ?
C18 C13 C10 124.1(4) . . ?
C14 C13 C10 122.2(4) . . ?
C15 C14 C13 123.3(5) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 O6 128.3(5) . . ?
C16 C17 C18 122.3(5) . . ?
O6 C17 C18 109.3(4) . . ?
C17 C18 O5 112.5(4) . . ?
C17 C18 C13 122.6(5) . . ?
O5 C18 C13 124.9(4) . . ?
N1 C19 C20 112.5(4) . . ?
N1 C19 H19 123.7 . . ?
C20 C19 H19 123.7 . . ?
C19 C20 C21 106.4(4) . . ?
C19 C20 C30 127.9(4) . . ?
C21 C20 C30 125.7(4) . . ?
C20 C21 C22 105.0(4) . . ?
C20 C21 C32 126.9(4) . . ?
C22 C21 C32 128.1(4) . . ?
N1 C22 C23 121.6(4) . . ?
N1 C22 C21 108.3(4) . . ?
C23 C22 C21 129.5(4) . . ?
O3 C23 C24 120.9(4) . . ?
O3 C23 C22 116.0(4) . . ?
C24 C23 C22 122.8(4) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
O4 C25 C26 116.2(4) . . ?
O4 C25 C24 120.0(4) . . ?
C26 C25 C24 123.7(4) . . ?
N2 C26 C27 108.7(5) . . ?
N2 C26 C25 120.2(4) . . ?
C27 C26 C25 130.8(5) . . ?
C28 C27 C26 107.4(5) . . ?
C28 C27 C34 125.3(5) . . ?
C26 C27 C34 127.1(5) . . ?
C27 C28 C29 106.5(5) . . ?
C27 C28 C36 131.9(5) . . ?
C29 C28 C36 121.6(5) . . ?
N2 C29 C28 110.5(5) . . ?
N2 C29 H29 124.7 . . ?
C28 C29 H29 124.7 . . ?
C20 C30 C31 113.0(4) . . ?
C20 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C20 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 C33 111.5(4) . . ?
C21 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C21 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 113.7(5) . . ?
C35 C34 H34A 108.8 . . ?
C27 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C27 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C28 111.5(6) . . ?
C37 C36 H36A 109.3 . . ?
C28 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C28 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 107.0(5) . . ?
N3 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
C38 C39 C40 107.7(5) . . ?
C38 C39 C49 126.5(5) . . ?
C40 C39 C49 125.8(5) . . ?
C41 C40 C39 106.1(5) . . ?
C41 C40 C51 128.6(5) . . ?
C39 C40 C51 125.0(5) . . ?
N3 C41 C40 108.4(4) . . ?
N3 C41 C42 120.1(4) . . ?
C40 C41 C42 131.4(5) . . ?
O7 C42 C43 122.4(4) . . ?
O7 C42 C41 113.2(4) . . ?
C43 C42 C41 124.2(4) . . ?
C42 C43 C44 119.3(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
O8 C44 C45 113.3(4) . . ?
O8 C44 C43 121.3(5) . . ?
C45 C44 C43 125.4(5) . . ?
C44 C45 C46 135.0(5) . . ?
C44 C45 N4 121.2(4) . . ?
C46 C45 N4 103.8(4) . . ?
C47 C46 C45 108.9(5) . . ?
C47 C46 C53 125.0(5) . . ?
C45 C46 C53 125.8(5) . . ?
C46 C47 C48 110.3(5) . . ?
C46 C47 C55 126.7(5) . . ?
C48 C47 C55 122.8(5) . . ?
N4 C48 C47 107.3(5) . . ?
N4 C48 H48 126.3 . . ?
C47 C48 H48 126.3 . . ?
C50 C49 C39 116.4(6) . . ?
C50 C49 H49A 108.2 . . ?
C39 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C39 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C40 112.9(5) . . ?
C52 C51 H51A 109.0 . . ?
C40 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C40 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C46 109.9(5) . . ?
C54 C53 H53A 109.7 . . ?
C46 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C46 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C47 114.4(5) . . ?
C56 C55 H55A 108.7 . . ?
C47 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C47 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C19 N1 C22 107.6(4) . . ?
C19 N1 H1 126.2 . . ?
C22 N1 H1 126.2 . . ?
C29 N2 C26 106.9(4) . . ?
C29 N2 H2 126.6 . . ?
C26 N2 H2 126.6 . . ?
C38 N3 C41 110.7(4) . . ?
C38 N3 H3A 124.6 . . ?
C41 N3 H3A 124.6 . . ?
C48 N4 C45 109.3(4) . . ?
C48 N4 H4A 125.3 . . ?
C45 N4 H4A 125.3 . . ?
C2 O1 B1 105.1(4) . . ?
C1 O2 B1 103.2(4) . . ?
C23 O3 B1 123.4(4) . . ?
C25 O4 B1 124.7(4) . . ?
C18 O5 B2 105.3(4) . . ?
C17 O6 B2 106.8(4) . . ?
C42 O7 B2 119.1(4) . . ?
C44 O8 B2 120.8(4) . . ?
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
B1 O1 1.410(6) . ?
B1 O2 1.462(6) . ?
B1 O4 1.483(6) . ?
B1 O3 1.517(6) . ?
B2 O5 1.471(6) . ?
B2 O7 1.473(6) . ?
B2 O6 1.495(7) . ?
B2 O8 1.501(7) . ?
C1 O2 1.359(5) . ?
C1 C2 1.415(6) . ?
C1 C6 1.419(6) . ?
C2 C3 1.351(6) . ?
C2 O1 1.395(5) . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.496(6) . ?
C7 C12 1.351(6) . ?
C7 C8 1.389(6) . ?
C8 C9 1.412(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 C13 1.487(7) . ?
C11 C12 1.418(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.410(6) . ?
C13 C14 1.424(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.328(6) . ?
C16 H16 0.9500 . ?
C17 O6 1.368(5) . ?
C17 C18 1.371(7) . ?
C18 O5 1.379(5) . ?
C19 N1 1.336(5) . ?
C19 C20 1.362(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.430(6) . ?
C20 C30 1.510(6) . ?
C21 C22 1.439(6) . ?
C21 C32 1.460(6) . ?
C22 N1 1.377(5) . ?
C22 C23 1.427(6) . ?
C23 O3 1.325(5) . ?
C23 C24 1.394(6) . ?
C24 C25 1.438(6) . ?
C24 H24 0.9500 . ?
C25 O4 1.303(5) . ?
C25 C26 1.422(6) . ?
C26 N2 1.350(6) . ?
C26 C27 1.396(7) . ?
C27 C28 1.344(7) . ?
C27 C34 1.507(7) . ?
C28 C29 1.384(7) . ?
C28 C36 1.552(8) . ?
C29 N2 1.330(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.519(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.516(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.453(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.440(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N3 1.343(6) . ?
C38 C39 1.403(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.430(7) . ?
C39 C49 1.521(8) . ?
C40 C41 1.377(6) . ?
C40 C51 1.516(7) . ?
C41 N3 1.375(6) . ?
C41 C42 1.466(6) . ?
C42 O7 1.336(5) . ?
C42 C43 1.368(6) . ?
C43 C44 1.387(6) . ?
C43 H43 0.9500 . ?
C44 O8 1.291(5) . ?
C44 C45 1.369(6) . ?
C45 C46 1.417(7) . ?
C45 N4 1.439(6) . ?
C46 C47 1.336(7) . ?
C46 C53 1.567(7) . ?
C47 C48 1.377(7) . ?
C47 C55 1.550(7) . ?
C48 N4 1.352(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.483(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.451(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.468(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.410(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
