#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205473.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_7205473
loop_
_publ_author_name
'Paton, Andrew S.'
'Morse, Graham E.'
'Lough, Alan J.'
'Bender, Timothy P.'
_publ_section_title
;
 Observations regarding the crystal structures of non-halogenated
 phenoxyboronsubphthalocyanines having para substituents on the phenoxy
 group
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              914
_journal_paper_doi               10.1039/c0ce00599a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C38 H33 B N6 O, 0.5(C6 H6)'
_chemical_formula_sum            'C41 H36 B N6 O'
_chemical_formula_weight         639.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.1900(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4530(4)
_cell_length_b                   11.9941(2)
_cell_length_c                   17.5406(4)
_cell_measurement_reflns_used    21335
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     3288.46(12)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21335
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0562
_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)+(0.0672P)²+1.1772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                4574
_reflns_number_total             7488
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CE00599A.TXT
_cod_data_source_block           k09104
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.76671(8) 0.17645(12) 0.34260(8) 0.0290(3) Uani 1 1 d . . .
N1 N 0.96610(10) 0.33413(14) 0.41908(10) 0.0286(4) Uani 1 1 d . . .
N2 N 0.84734(10) 0.33012(13) 0.29888(10) 0.0266(4) Uani 1 1 d . . .
N3 N 0.78410(11) 0.33845(13) 0.15715(10) 0.0278(4) Uani 1 1 d . . .
N4 N 0.81940(10) 0.16412(13) 0.22356(9) 0.0253(4) Uani 1 1 d . . .
N5 N 0.91278(10) 0.00906(14) 0.26963(10) 0.0282(4) Uani 1 1 d . . .
N6 N 0.91393(10) 0.16306(13) 0.35498(9) 0.0256(4) Uani 1 1 d . . .
C1 C 0.90809(13) 0.38642(17) 0.35775(12) 0.0283(5) Uani 1 1 d . . .
C2 C 0.90717(13) 0.50005(17) 0.32825(12) 0.0293(5) Uani 1 1 d . . .
C3 C 0.95155(14) 0.59530(18) 0.36306(14) 0.0360(5) Uani 1 1 d . . .
H3A H 0.9891 0.5947 0.4166 0.043 Uiso 1 1 calc R . .
C4 C 0.93890(16) 0.69110(19) 0.31664(15) 0.0433(6) Uani 1 1 d . . .
H4A H 0.9672 0.7578 0.3396 0.052 Uiso 1 1 calc R . .
C5 C 0.88574(16) 0.69225(19) 0.23719(15) 0.0414(6) Uani 1 1 d . . .
H5A H 0.8793 0.7592 0.2069 0.050 Uiso 1 1 calc R . .
C6 C 0.84236(14) 0.59761(17) 0.20180(14) 0.0343(5) Uani 1 1 d . . .
H6A H 0.8067 0.5983 0.1475 0.041 Uiso 1 1 calc R . .
C7 C 0.85227(13) 0.50134(16) 0.24784(12) 0.0288(5) Uani 1 1 d . . .
C8 C 0.81920(12) 0.38858(17) 0.22857(12) 0.0265(4) Uani 1 1 d . . .
C9 C 0.78923(12) 0.22644(17) 0.15524(12) 0.0268(4) Uani 1 1 d . . .
C10 C 0.78740(13) 0.15203(17) 0.08922(12) 0.0282(5) Uani 1 1 d . . .
C11 C 0.75574(14) 0.16460(18) 0.00638(12) 0.0322(5) Uani 1 1 d . . .
H11A H 0.7272 0.2310 -0.0169 0.039 Uiso 1 1 calc R . .
C12 C 0.76701(15) 0.07786(18) -0.04097(13) 0.0364(5) Uani 1 1 d . . .
H12A H 0.7442 0.0837 -0.0977 0.044 Uiso 1 1 calc R . .
C13 C 0.81130(14) -0.01827(19) -0.00712(13) 0.0373(5) Uani 1 1 d . . .
H13A H 0.8190 -0.0758 -0.0414 0.045 Uiso 1 1 calc R . .
C14 C 0.84426(13) -0.03206(18) 0.07494(13) 0.0326(5) Uani 1 1 d . . .
H14A H 0.8757 -0.0970 0.0974 0.039 Uiso 1 1 calc R . .
C15 C 0.82989(13) 0.05227(17) 0.12372(12) 0.0282(5) Uani 1 1 d . . .
C16 C 0.85460(13) 0.06511(16) 0.21062(12) 0.0276(5) Uani 1 1 d . . .
C17 C 0.94439(13) 0.06229(16) 0.34018(12) 0.0264(4) Uani 1 1 d . . .
C18 C 1.02329(13) 0.04496(16) 0.40628(12) 0.0266(4) Uani 1 1 d . . .
C19 C 1.08036(13) -0.04322(17) 0.42666(12) 0.0305(5) Uani 1 1 d . . .
H19A H 1.0708 -0.1092 0.3951 0.037 Uiso 1 1 calc R . .
C20 C 1.15116(14) -0.03340(19) 0.49360(13) 0.0348(5) Uani 1 1 d . . .
H20A H 1.1897 -0.0943 0.5093 0.042 Uiso 1 1 calc R . .
C21 C 1.16716(14) 0.06416(19) 0.53865(13) 0.0368(5) Uani 1 1 d . . .
H21A H 1.2164 0.0684 0.5847 0.044 Uiso 1 1 calc R . .
C22 C 1.11325(13) 0.15510(18) 0.51814(12) 0.0322(5) Uani 1 1 d . . .
H22A H 1.1259 0.2223 0.5482 0.039 Uiso 1 1 calc R . .
C23 C 1.03985(13) 0.14560(17) 0.45224(12) 0.0279(5) Uani 1 1 d . . .
C24 C 0.97093(12) 0.22242(17) 0.41431(11) 0.0263(4) Uani 1 1 d . . .
C25 C 0.67987(12) 0.19014(16) 0.31531(12) 0.0257(4) Uani 1 1 d . A .
C26 C 0.63288(13) 0.12548(17) 0.35180(13) 0.0313(5) Uani 1 1 d . . .
H26A H 0.6616 0.0747 0.3930 0.038 Uiso 1 1 calc R . .
C27 C 0.54479(13) 0.13380(17) 0.32913(13) 0.0332(5) Uani 1 1 d . A .
H27A H 0.5141 0.0878 0.3547 0.040 Uiso 1 1 calc R . .
C28 C 0.49979(13) 0.20780(19) 0.26982(13) 0.0343(5) Uani 1 1 d . . .
C29 C 0.54803(14) 0.2724(2) 0.23462(14) 0.0408(6) Uani 1 1 d . A .
H29A H 0.5195 0.3238 0.1939 0.049 Uiso 1 1 calc R . .
C30 C 0.63710(14) 0.26483(19) 0.25671(13) 0.0349(5) Uani 1 1 d . . .
H30A H 0.6681 0.3109 0.2315 0.042 Uiso 1 1 calc R A .
C31 C 0.40238(15) 0.2161(2) 0.24753(15) 0.0491(7) Uani 1 1 d D A 1
C32 C 0.3652(2) 0.0968(3) 0.2298(2) 0.0602(12) Uani 0.769(4) 1 d PD A 1
H32A H 0.3784 0.0665 0.1832 0.090 Uiso 0.769(4) 1 calc PR A 1
H32B H 0.3030 0.0994 0.2186 0.090 Uiso 0.769(4) 1 calc PR A 1
H32C H 0.3906 0.0491 0.2765 0.090 Uiso 0.769(4) 1 calc PR A 1
C33 C 0.3618(2) 0.2838(5) 0.1730(3) 0.0723(15) Uani 0.769(4) 1 d PD A 1
H33A H 0.3822 0.2570 0.1294 0.108 Uiso 0.769(4) 1 calc PR A 1
H33B H 0.3773 0.3625 0.1837 0.108 Uiso 0.769(4) 1 calc PR A 1
H33C H 0.2994 0.2760 0.1573 0.108 Uiso 0.769(4) 1 calc PR A 1
C34 C 0.3755(2) 0.2509(3) 0.3231(2) 0.0512(10) Uani 0.769(4) 1 d PD A 1
H34A H 0.3125 0.2441 0.3074 0.061 Uiso 0.769(4) 1 calc PR A 1
H34B H 0.3993 0.1937 0.3648 0.061 Uiso 0.769(4) 1 calc PR A 1
C35 C 0.3988(3) 0.3657(3) 0.3645(2) 0.0655(10) Uani 0.769(4) 1 d PD A 1
C36 C 0.3658(3) 0.3638(4) 0.4369(3) 0.0767(14) Uani 0.769(4) 1 d PD A 1
H36A H 0.3038 0.3514 0.4187 0.115 Uiso 0.769(4) 1 calc PR A 1
H36B H 0.3785 0.4352 0.4652 0.115 Uiso 0.769(4) 1 calc PR A 1
H36C H 0.3940 0.3035 0.4733 0.115 Uiso 0.769(4) 1 calc PR A 1
C37 C 0.3521(5) 0.4624(5) 0.3123(4) 0.165(4) Uani 0.769(4) 1 d PD A 1
H37A H 0.2907 0.4463 0.2924 0.248 Uiso 0.769(4) 1 calc PR A 1
H37B H 0.3740 0.4720 0.2668 0.248 Uiso 0.769(4) 1 calc PR A 1
H37C H 0.3617 0.5310 0.3443 0.248 Uiso 0.769(4) 1 calc PR A 1
C38 C 0.4954(4) 0.3890(7) 0.3942(6) 0.151(4) Uani 0.769(4) 1 d PD A 1
H38A H 0.5174 0.3908 0.3483 0.226 Uiso 0.769(4) 1 calc PR A 1
H38B H 0.5245 0.3300 0.4314 0.226 Uiso 0.769(4) 1 calc PR A 1
H38C H 0.5060 0.4611 0.4219 0.226 Uiso 0.769(4) 1 calc PR A 1
C31A C 0.40238(15) 0.2161(2) 0.24753(15) 0.0491(7) Uani 0.00 1 d PD A 2
C32A C 0.3551(8) 0.1290(9) 0.2795(8) 0.061(4) Uiso 0.231(4) 1 d PD A 2
H32D H 0.3707 0.0546 0.2657 0.092 Uiso 0.231(4) 1 calc PR A 2
H32E H 0.2933 0.1400 0.2556 0.092 Uiso 0.231(4) 1 calc PR A 2
H32F H 0.3706 0.1359 0.3380 0.092 Uiso 0.231(4) 1 calc PR A 2
C33A C 0.3708(10) 0.2220(13) 0.1557(3) 0.065(5) Uiso 0.231(4) 1 d PD A 2
H33D H 0.3794 0.1496 0.1335 0.097 Uiso 0.231(4) 1 calc PR A 2
H33E H 0.4031 0.2793 0.1376 0.097 Uiso 0.231(4) 1 calc PR A 2
H33F H 0.3098 0.2409 0.1373 0.097 Uiso 0.231(4) 1 calc PR A 2
C34A C 0.3828(7) 0.3411(5) 0.2684(6) 0.042(3) Uiso 0.231(4) 1 d PD A 2
H34C H 0.4136 0.3902 0.2413 0.050 Uiso 0.231(4) 1 calc PR A 2
H34D H 0.3210 0.3533 0.2410 0.050 Uiso 0.231(4) 1 calc PR A 2
C35A C 0.4013(7) 0.3880(8) 0.3547(6) 0.0655(10) Uani 0.231(4) 1 d PD A 2
C36A C 0.3394(8) 0.3324(11) 0.3930(10) 0.071(5) Uiso 0.231(4) 1 d PD A 2
H36D H 0.2803 0.3465 0.3597 0.106 Uiso 0.231(4) 1 calc PR A 2
H36E H 0.3485 0.3633 0.4468 0.106 Uiso 0.231(4) 1 calc PR A 2
H36F H 0.3499 0.2518 0.3971 0.106 Uiso 0.231(4) 1 calc PR A 2
C37A C 0.3873(7) 0.5144(8) 0.3576(8) 0.056(4) Uiso 0.231(4) 1 d PD A 2
H37D H 0.3297 0.5333 0.3229 0.083 Uiso 0.231(4) 1 calc PR A 2
H37E H 0.4297 0.5536 0.3388 0.083 Uiso 0.231(4) 1 calc PR A 2
H37F H 0.3936 0.5369 0.4128 0.083 Uiso 0.231(4) 1 calc PR A 2
C38A C 0.4923(6) 0.3643(11) 0.4105(8) 0.028(3) Uiso 0.231(4) 1 d PD A 2
H38D H 0.5036 0.2840 0.4115 0.042 Uiso 0.231(4) 1 calc PR A 2
H38E H 0.4976 0.3901 0.4648 0.042 Uiso 0.231(4) 1 calc PR A 2
H38F H 0.5338 0.4038 0.3906 0.042 Uiso 0.231(4) 1 calc PR A 2
B1 B 0.82961(15) 0.20850(19) 0.30551(13) 0.0262(5) Uani 1 1 d . . .
C1S C 0.5707(3) -0.0567(4) 0.4999(3) 0.0909(12) Uani 1 1 d . . .
H1S H 0.6203 -0.0971 0.4994 0.109 Uiso 1 1 calc R . .
C2S C 0.5792(3) 0.0440(5) 0.5341(2) 0.0899(13) Uani 1 1 d . . .
H2S H 0.6344 0.0750 0.5582 0.108 Uiso 1 1 calc R . .
C3S C 0.5075(4) 0.1018(3) 0.5341(2) 0.0929(14) Uani 1 1 d . . .
H3S H 0.5128 0.1737 0.5579 0.111 Uiso 1 1 calc R . .
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
C25 O1 B1 129.14(16) . . ?
C24 N1 C1 116.99(17) . . ?
C8 N2 C1 112.88(16) . . ?
C8 N2 B1 123.33(16) . . ?
C1 N2 B1 122.34(16) . . ?
C8 N3 C9 117.16(17) . . ?
C9 N4 C16 112.64(16) . . ?
C9 N4 B1 123.37(16) . . ?
C16 N4 B1 122.83(16) . . ?
C17 N5 C16 116.57(17) . . ?
C24 N6 C17 113.69(16) . . ?
C24 N6 B1 123.13(16) . . ?
C17 N6 B1 122.92(16) . . ?
N1 C1 N2 122.68(18) . . ?
N1 C1 C2 130.14(18) . . ?
N2 C1 C2 105.62(17) . . ?
C3 C2 C7 120.8(2) . . ?
C3 C2 C1 131.9(2) . . ?
C7 C2 C1 107.24(17) . . ?
C4 C3 C2 117.5(2) . . ?
C3 C4 C5 121.8(2) . . ?
C6 C5 C4 121.0(2) . . ?
C5 C6 C7 118.1(2) . . ?
C6 C7 C2 120.66(19) . . ?
C6 C7 C8 132.0(2) . . ?
C2 C7 C8 107.24(17) . . ?
N3 C8 N2 122.42(18) . . ?
N3 C8 C7 130.60(18) . . ?
N2 C8 C7 105.65(17) . . ?
N3 C9 N4 122.12(18) . . ?
N3 C9 C10 130.21(18) . . ?
N4 C9 C10 105.90(17) . . ?
C11 C10 C15 120.66(19) . . ?
C11 C10 C9 132.32(19) . . ?
C15 C10 C9 106.99(17) . . ?
C12 C11 C10 118.1(2) . . ?
C11 C12 C13 121.2(2) . . ?
C14 C13 C12 121.7(2) . . ?
C13 C14 C15 117.8(2) . . ?
C14 C15 C10 120.35(19) . . ?
C14 C15 C16 132.38(19) . . ?
C10 C15 C16 107.18(17) . . ?
N5 C16 N4 122.67(18) . . ?
N5 C16 C15 130.45(18) . . ?
N4 C16 C15 105.68(16) . . ?
N5 C17 N6 122.44(17) . . ?
N5 C17 C18 130.97(18) . . ?
N6 C17 C18 105.27(16) . . ?
C19 C18 C23 120.31(18) . . ?
C19 C18 C17 132.58(19) . . ?
C23 C18 C17 107.05(17) . . ?
C20 C19 C18 118.7(2) . . ?
C19 C20 C21 121.1(2) . . ?
C22 C21 C20 121.6(2) . . ?
C21 C22 C23 118.2(2) . . ?
C22 C23 C18 120.05(19) . . ?
C22 C23 C24 132.85(19) . . ?
C18 C23 C24 107.06(17) . . ?
N1 C24 N6 121.80(17) . . ?
N1 C24 C23 131.01(18) . . ?
N6 C24 C23 105.73(17) . . ?
O1 C25 C30 124.95(18) . . ?
O1 C25 C26 116.36(17) . . ?
C30 C25 C26 118.66(19) . . ?
C27 C26 C25 120.88(19) . . ?
C26 C27 C28 121.8(2) . . ?
C29 C28 C27 116.4(2) . . ?
C29 C28 C31 123.37(19) . . ?
C27 C28 C31 120.21(19) . . ?
C28 C29 C30 122.5(2) . . ?
C25 C30 C29 119.7(2) . . ?
C33 C31 C28 113.7(2) . . ?
C33 C31 C32 106.4(3) . . ?
C28 C31 C32 107.9(2) . . ?
C33 C31 C34 115.0(3) . . ?
C28 C31 C34 110.4(2) . . ?
C32 C31 C34 102.5(2) . . ?
C35 C34 C31 122.4(3) . . ?
C37 C35 C36 105.4(3) . . ?
C37 C35 C38 109.8(5) . . ?
C36 C35 C38 108.6(5) . . ?
C37 C35 C34 113.0(4) . . ?
C36 C35 C34 106.0(3) . . ?
C38 C35 C34 113.5(4) . . ?
C36A C35A C37A 106.7(6) . . ?
C36A C35A C38A 106.8(6) . . ?
C37A C35A C38A 106.7(6) . . ?
C36A C35A C34A 108.3(11) . . ?
C37A C35A C34A 113.8(9) . . ?
C38A C35A C34A 114.1(10) . . ?
O1 B1 N6 108.04(16) . . ?
O1 B1 N4 117.43(17) . . ?
N6 B1 N4 103.58(16) . . ?
O1 B1 N2 118.73(18) . . ?
N6 B1 N2 103.45(16) . . ?
N4 B1 N2 103.80(16) . . ?
C2S C1S C3S 120.7(4) . 3_656 ?
C1S C2S C3S 119.3(4) . . ?
C1S C3S C2S 120.0(4) 3_656 . ?
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
O1 C25 1.368(2) . ?
O1 B1 1.436(3) . ?
N1 C24 1.346(3) . ?
N1 C1 1.349(3) . ?
N2 C8 1.368(2) . ?
N2 C1 1.370(2) . ?
N2 B1 1.499(3) . ?
N3 C8 1.346(3) . ?
N3 C9 1.347(3) . ?
N4 C9 1.367(2) . ?
N4 C16 1.371(3) . ?
N4 B1 1.492(3) . ?
N5 C17 1.344(3) . ?
N5 C16 1.350(2) . ?
N6 C24 1.364(2) . ?
N6 C17 1.364(2) . ?
N6 B1 1.491(3) . ?
C1 C2 1.456(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.418(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.458(3) . ?
C9 C10 1.455(3) . ?
C10 C11 1.390(3) . ?
C10 C15 1.422(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.458(3) . ?
C17 C18 1.460(3) . ?
C18 C19 1.385(3) . ?
C18 C23 1.430(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.451(3) . ?
C25 C30 1.379(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.385(3) . ?
C28 C31 1.530(3) . ?
C29 C30 1.397(3) . ?
C31 C33 1.507(3) . ?
C31 C32 1.550(3) . ?
C31 C34 1.578(4) . ?
C34 C35 1.547(5) . ?
C35 C37 1.528(4) . ?
C35 C36 1.530(4) . ?
C35 C38 1.536(4) . ?
C34A C35A 1.554(6) . ?
C35A C36A 1.537(5) . ?
C35A C37A 1.537(5) . ?
C35A C38A 1.538(5) . ?
C1S C2S 1.337(6) . ?
C1S C3S 1.352(6) 3_656 ?
C2S C3S 1.369(6) . ?
C3S C1S 1.352(6) 3_656 ?
