#------------------------------------------------------------------------------
#$Date: 2020-05-25 08:48:16 +0300 (Mon, 25 May 2020) $
#$Revision: 252331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350112.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_4350112
loop_
_publ_author_name
'Stork, Jay R.'
'Brewer, Jeffrey J.'
'Fukuda, Takamitsu'
'Fitzgerald, Jeffrey P.'
'Yee, Gordon T.'
'Nazarenko, Alexander Y.'
'Kobayashi, Nagao'
'Durfee, William S.'
_publ_section_title
;
 Chloro and hydroxo forms of a boron(III) subtriazaporphyrin macrocycle.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6148
_journal_page_last               6151
_journal_paper_doi               10.1021/ic051093u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H31 B N6 O'
_chemical_formula_sum            'C24 H31 B N6 O'
_chemical_formula_weight         430.36
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.780(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.859(4)
_cell_length_b                   10.915(4)
_cell_length_c                   16.933(6)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2371.5(14)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.8028
_diffrn_measured_fraction_theta_max 1.8028
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22151
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5761
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0647
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                5761
_reflns_number_total             8427
_reflns_threshold_expression     F²>4.0σ(F²)
_cod_data_source_file            ic051093usi20050701_125800.cif
_cod_data_source_block           subTAP(OH)
_cod_depositor_comments
;

2020-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         860.72
_cod_original_formula_moiety         'C48 H62 B2 N12 O2 '
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2371(1)
_cod_original_formula_sum        'C48 H62 B2 N12 O2 '
_cod_database_code               4350112
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
O(1) O 0.4630(4) 0.1004(2) 0.4572(3) 0.0344(6) Uani 1.00 d
O(2) O -0.3120(4) 0.3493(2) 0.7412(4) 0.0395(7) Uani 1.00 d
N(1) N 0.3819(5) 0.2629(2) 0.5366(4) 0.0275(7) Uani 1.00 d
N(2) N 0.2856(5) 0.0862(2) 0.5009(4) 0.0299(7) Uani 1.00 d
N(3) N 0.4237(5) 0.0749(2) 0.5989(4) 0.0273(7) Uani 1.00 d
N(4) N 0.2154(5) 0.2840(3) 0.4689(4) 0.0341(7) Uani 1.00 d
N(5) N 0.2976(5) -0.0841(3) 0.5894(4) 0.0396(8) Uani 1.00 d
N(6) N 0.4857(5) 0.2604(2) 0.6589(4) 0.0278(7) Uani 1.00 d
N(7) N -0.2493(5) 0.1731(3) 0.6625(4) 0.0308(7) Uani 1.00 d
N(8) N -0.2622(5) 0.3651(3) 0.6011(4) 0.0326(7) Uani 1.00 d
N(9) N -0.1327(5) 0.3308(3) 0.7044(4) 0.0356(8) Uani 1.00 d
N(10) N -0.3416(5) 0.1919(2) 0.5373(4) 0.0322(7) Uani 1.00 d
N(11) N -0.1170(5) 0.4996(3) 0.6160(4) 0.0420(8) Uani 1.00 d
N(12) N -0.0910(5) 0.1239(3) 0.7370(4) 0.0374(7) Uani 1.00 d
C(1) C 0.4337(5) 0.3222(3) 0.5995(4) 0.0283(8) Uani 1.00 d
C(2) C 0.3973(5) 0.4477(3) 0.5969(4) 0.0343(8) Uani 1.00 d
C(3) C 0.3173(5) 0.4551(3) 0.5392(4) 0.0365(9) Uani 1.00 d
C(4) C 0.3017(5) 0.3330(3) 0.5059(4) 0.0308(8) Uani 1.00 d
C(5) C 0.2055(5) 0.1612(3) 0.4731(4) 0.0330(8) Uani 1.00 d
C(6) C 0.1116(5) 0.0904(4) 0.4711(4) 0.0436(10) Uani 1.00 d
C(7) C 0.1347(5) -0.0214(4) 0.5070(4) 0.050(1) Uani 1.00 d
C(8) C 0.2470(5) -0.0186(3) 0.5310(4) 0.0382(9) Uani 1.00 d
C(9) C 0.3824(5) -0.0300(3) 0.6250(4) 0.0336(8) Uani 1.00 d
C(10) C 0.4248(5) -0.0480(3) 0.7066(4) 0.0374(9) Uani 1.00 d
C(11) C 0.4826(5) 0.0553(3) 0.7275(4) 0.0328(8) Uani 1.00 d
C(12) C 0.4736(5) 0.1374(3) 0.6605(4) 0.0272(7) Uani 1.00 d
C(13) C 0.4372(5) 0.5458(3) 0.6528(4) 0.049(1) Uani 1.00 d
C(14) C 0.5304(6) 0.6147(4) 0.6236(5) 0.074(2) Uani 1.00 d
C(15) C 0.2526(5) 0.5656(4) 0.5142(4) 0.049(1) Uani 1.00 d
C(16) C 0.2976(6) 0.6295(5) 0.4449(5) 0.089(2) Uani 1.00 d
C(17) C 0.0043(5) 0.1400(4) 0.4448(4) 0.057(1) Uani 1.00 d
C(18) C -0.0485(5) 0.2017(5) 0.5112(5) 0.070(2) Uani 1.00 d
C(19) C 0.0627(5) -0.1211(5) 0.5352(5) 0.093(2) Uani 1.00 d
C(20) C 0.0348(7) -0.2062(6) 0.4779(6) 0.115(3) Uani 1.00 d
C(21) C 0.3943(6) -0.1494(3) 0.7586(4) 0.059(1) Uani 1.00 d
C(22) C 0.2902(6) -0.1262(5) 0.7915(4) 0.076(2) Uani 1.00 d
C(23) C 0.5342(5) 0.0883(3) 0.8060(4) 0.0403(10) Uani 1.00 d
C(24) C 0.4702(5) 0.1747(4) 0.8534(4) 0.052(1) Uani 1.00 d
C(25) C -0.1801(5) 0.0894(3) 0.6964(4) 0.0348(9) Uani 1.00 d
C(26) C -0.2066(5) -0.0288(3) 0.6611(4) 0.0408(9) Uani 1.00 d
C(27) C -0.2793(5) -0.0083(3) 0.5996(4) 0.0359(9) Uani 1.00 d
C(28) C -0.3002(5) 0.1235(3) 0.5983(4) 0.0308(8) Uani 1.00 d
C(29) C -0.3152(5) 0.3110(3) 0.5376(4) 0.0318(8) Uani 1.00 d
C(30) C -0.3084(5) 0.3930(3) 0.4705(4) 0.0377(9) Uani 1.00 d
C(31) C -0.2401(5) 0.4851(3) 0.4935(4) 0.0438(10) Uani 1.00 d
C(32) C -0.2049(5) 0.4613(3) 0.5756(4) 0.0380(9) Uani 1.00 d
C(33) C -0.0795(5) 0.4276(3) 0.6759(4) 0.0388(9) Uani 1.00 d
C(34) C 0.0292(5) 0.4114(4) 0.7039(4) 0.0461(10) Uani 1.00 d
C(35) C 0.0381(5) 0.2971(4) 0.7378(4) 0.0435(9) Uani 1.00 d
C(36) C -0.0661(5) 0.2432(3) 0.7340(4) 0.0346(8) Uani 1.00 d
C(37) C -0.1545(5) -0.1467(4) 0.6863(4) 0.062(1) Uani 1.00 d
C(38) C -0.2069(6) -0.2044(5) 0.7543(5) 0.096(2) Uani 1.00 d
C(39) C -0.3200(5) -0.0960(3) 0.5369(4) 0.045(1) Uani 1.00 d
C(40) C -0.2597(5) -0.0859(4) 0.4621(4) 0.049(1) Uani 1.00 d
C(41) C -0.3632(5) 0.3730(4) 0.3901(4) 0.046(1) Uani 1.00 d
C(42) C -0.4707(5) 0.4316(4) 0.3847(4) 0.058(1) Uani 1.00 d
C(43) C -0.1928(5) 0.5789(4) 0.4426(4) 0.060(1) Uani 1.00 d
C(44) C -0.0954(6) 0.5301(5) 0.4059(4) 0.078(2) Uani 1.00 d
C(45) C 0.1136(5) 0.5023(5) 0.6894(4) 0.072(2) Uani 1.00 d
C(46) C 0.1091(7) 0.6111(6) 0.7442(6) 0.138(3) Uani 1.00 d
C(47) C 0.1366(5) 0.2270(4) 0.7633(4) 0.052(1) Uani 1.00 d
C(48) C 0.1882(5) 0.1740(5) 0.6929(4) 0.064(1) Uani 1.00 d
B(1) B 0.3959(5) 0.1283(3) 0.5186(4) 0.0283(8) Uani 1.00 d
B(2) B -0.2467(5) 0.3075(4) 0.6819(4) 0.0331(9) Uani 1.00 d
H(1) H 0.4744 0.5010 0.7049 0.0535 Uiso 1.00 calc
H(2) H 0.3745 0.6065 0.6638 0.0535 Uiso 1.00 calc
H(3) H 0.5840 0.5602 0.6120 0.0901 Uiso 1.00 calc
H(4) H 0.5555 0.6719 0.6630 0.0901 Uiso 1.00 calc
H(5) H 0.5093 0.6604 0.5764 0.0901 Uiso 1.00 calc
H(6) H 0.2518 0.6205 0.5717 0.0535 Uiso 1.00 calc
H(7) H 0.1818 0.5345 0.4989 0.0535 Uiso 1.00 calc
H(8) H 0.3098 0.5703 0.4003 0.1321 Uiso 1.00 calc
H(9) H 0.3691 0.6614 0.4574 0.1321 Uiso 1.00 calc
H(10) H 0.2557 0.6955 0.4217 0.0535 Uiso 1.00 calc
H(11) H 0.0099 0.1960 0.3878 0.0535 Uiso 1.00 calc
H(12) H -0.0512 0.0437 0.4283 0.0535 Uiso 1.00 calc
H(13) H 0.0183 0.2575 0.5313 0.0535 Uiso 1.00 calc
H(14) H -0.1059 0.2494 0.4927 0.0812 Uiso 1.00 calc
H(15) H -0.0673 0.1458 0.5502 0.0812 Uiso 1.00 calc
H(16) H 0.0004 -0.0739 0.5329 0.1048 Uiso 1.00 calc
H(17) H 0.0550 -0.1675 0.5938 0.0535 Uiso 1.00 calc
H(18) H 0.0913 -0.2615 0.4709 0.1230 Uiso 1.00 calc
H(19) H 0.0192 -0.1655 0.4276 0.1230 Uiso 1.00 calc
H(20) H -0.0243 -0.2508 0.4909 0.1230 Uiso 1.00 calc
H(21) H 0.4489 -0.1436 0.8116 0.0535 Uiso 1.00 calc
H(22) H 0.4052 -0.2332 0.7350 0.0535 Uiso 1.00 calc
H(23) H 0.2961 -0.0561 0.8245 0.0899 Uiso 1.00 calc
H(24) H 0.2409 -0.1117 0.7485 0.0899 Uiso 1.00 calc
H(25) H 0.2726 -0.1979 0.8209 0.0535 Uiso 1.00 calc
H(26) H 0.6005 0.1377 0.7933 0.0535 Uiso 1.00 calc
H(27) H 0.5554 0.0163 0.8351 0.0475 Uiso 1.00 calc
H(28) H 0.5079 0.1944 0.9034 0.0535 Uiso 1.00 calc
H(29) H 0.3975 0.1454 0.8698 0.0535 Uiso 1.00 calc
H(30) H 0.4248 0.2281 0.8255 0.0535 Uiso 1.00 calc
H(31) H 0.5379 0.1407 0.4683 0.0535 Uiso 1.00 calc
H(32) H -0.0768 -0.1310 0.7090 0.0535 Uiso 1.00 calc
H(33) H -0.1732 -0.2061 0.6322 0.0535 Uiso 1.00 calc
H(34) H -0.2767 -0.2202 0.7245 0.0535 Uiso 1.00 calc
H(35) H -0.2128 -0.1470 0.7974 0.1113 Uiso 1.00 calc
H(36) H -0.1736 -0.2759 0.7748 0.1113 Uiso 1.00 calc
H(37) H -0.3103 -0.1766 0.5567 0.0535 Uiso 1.00 calc
H(38) H -0.4054 -0.0785 0.5223 0.0535 Uiso 1.00 calc
H(39) H -0.1723 -0.0907 0.4767 0.0535 Uiso 1.00 calc
H(40) H -0.2899 0.0091 0.4478 0.0535 Uiso 1.00 calc
H(41) H -0.2745 -0.1432 0.4137 0.0535 Uiso 1.00 calc
H(42) H -0.3038 0.3992 0.3518 0.0535 Uiso 1.00 calc
H(43) H -0.3695 0.2784 0.3885 0.0535 Uiso 1.00 calc
H(44) H -0.5160 0.4002 0.4294 0.0535 Uiso 1.00 calc
H(45) H -0.5106 0.4139 0.3301 0.0535 Uiso 1.00 calc
H(46) H -0.4516 0.5280 0.3878 0.0535 Uiso 1.00 calc
H(47) H -0.1522 0.6471 0.4810 0.0535 Uiso 1.00 calc
H(48) H -0.2405 0.6144 0.4034 0.0723 Uiso 1.00 calc
H(49) H -0.1092 0.4620 0.3504 0.0535 Uiso 1.00 calc
H(50) H -0.0456 0.4990 0.4532 0.0535 Uiso 1.00 calc
H(51) H -0.0490 0.5766 0.3715 0.0535 Uiso 1.00 calc
H(52) H 0.1018 0.5336 0.6348 0.0863 Uiso 1.00 calc
H(53) H 0.1801 0.4622 0.6912 0.0863 Uiso 1.00 calc
H(54) H 0.1504 0.6756 0.7232 0.1697 Uiso 1.00 calc
H(55) H 0.0486 0.6555 0.7729 0.0535 Uiso 1.00 calc
H(56) H 0.1567 0.5825 0.7925 0.1697 Uiso 1.00 calc
H(57) H 0.1887 0.2994 0.7947 0.0535 Uiso 1.00 calc
H(58) H 0.1045 0.1576 0.8026 0.0535 Uiso 1.00 calc
H(59) H 0.1938 0.2337 0.6512 0.0781 Uiso 1.00 calc
H(60) H 0.2678 0.1422 0.7113 0.0535 Uiso 1.00 calc
H(61) H 0.1497 0.1056 0.6703 0.0781 Uiso 1.00 calc
H(62) H -0.3876 0.3583 0.7233 0.0535 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) B(1) 1.427(4) yes
O(2) B(2) 1.425(5) yes
N(1) C(1) 1.379(4) yes
N(1) C(4) 1.360(4) yes
N(1) B(1) 1.514(5) yes
N(2) C(5) 1.374(4) yes
N(2) C(8) 1.359(4) yes
N(2) B(1) 1.503(5) yes
N(3) C(9) 1.349(4) yes
N(3) C(12) 1.370(4) yes
N(3) B(1) 1.500(5) yes
N(4) C(4) 1.349(4) yes
N(4) C(5) 1.348(5) yes
N(5) C(8) 1.353(5) yes
N(5) C(9) 1.347(4) yes
N(6) C(1) 1.352(4) yes
N(6) C(12) 1.352(4) yes
N(7) C(25) 1.374(5) yes
N(7) C(28) 1.345(4) yes
N(7) B(2) 1.503(5) yes
N(8) C(29) 1.369(4) yes
N(8) C(32) 1.368(5) yes
N(8) B(2) 1.508(5) yes
N(9) C(33) 1.363(5) yes
N(9) C(36) 1.358(5) yes
N(9) B(2) 1.512(5) yes
N(10) C(28) 1.354(4) yes
N(10) C(29) 1.344(4) yes
N(11) C(32) 1.348(5) yes
N(11) C(33) 1.347(5) yes
N(12) C(25) 1.350(4) yes
N(12) C(36) 1.342(5) yes
C(1) C(2) 1.448(5) yes
C(2) C(3) 1.373(5) yes
C(2) C(13) 1.497(5) yes
C(3) C(4) 1.455(5) yes
C(3) C(15) 1.510(5) yes
C(5) C(6) 1.433(5) yes
C(6) C(7) 1.387(6) yes
C(6) C(17) 1.521(6) yes
C(7) C(8) 1.473(5) yes
C(7) C(19) 1.526(6) yes
C(9) C(10) 1.464(5) yes
C(10) C(11) 1.383(5) yes
C(10) C(21) 1.484(5) yes
C(11) C(12) 1.445(5) yes
C(11) C(23) 1.490(5) yes
C(13) C(14) 1.525(6) yes
C(15) C(16) 1.512(6) yes
C(17) C(18) 1.509(7) yes
C(19) C(20) 1.374(9) yes
C(21) C(22) 1.505(8) yes
C(23) C(24) 1.515(5) yes
C(25) C(26) 1.453(5) yes
C(26) C(27) 1.371(5) yes
C(26) C(37) 1.499(6) yes
C(27) C(28) 1.464(5) yes
C(27) C(39) 1.497(5) yes
C(29) C(30) 1.453(5) yes
C(30) C(31) 1.374(6) yes
C(30) C(41) 1.508(5) yes
C(31) C(32) 1.457(5) yes
C(31) C(43) 1.494(6) yes
C(33) C(34) 1.457(5) yes
C(34) C(35) 1.376(6) yes
C(34) C(45) 1.503(6) yes
C(35) C(36) 1.461(5) yes
C(35) C(47) 1.518(6) yes
C(37) C(38) 1.510(7) yes
C(39) C(40) 1.533(6) yes
C(41) C(42) 1.521(6) yes
C(43) C(44) 1.530(7) yes
C(45) C(46) 1.511(8) yes
C(47) C(48) 1.517(6) yes
O(1) H(31) 1.064 no
O(2) H(62) 1.004 no
C(13) H(1) 1.091 no
C(13) H(2) 1.069 no
C(14) H(3) 0.942 no
C(14) H(4) 0.954 no
C(14) H(5) 0.966 no
C(15) H(6) 1.143 no
C(15) H(7) 0.990 no
C(16) H(8) 1.014 no
C(16) H(9) 0.993 no
C(16) H(10) 0.967 no
C(17) H(11) 1.148 no
C(17) H(12) 1.291 no
C(18) H(13) 1.088 no
C(18) H(14) 0.940 no
C(18) H(15) 0.943 no
C(19) H(16) 0.951 no
C(19) H(17) 1.124 no
C(20) H(18) 0.958 no
C(20) H(19) 0.970 no
C(20) H(20) 0.941 no
C(21) H(21) 1.103 no
C(21) H(22) 1.012 no
C(22) H(23) 0.947 no
C(22) H(24) 0.947 no
C(22) H(25) 0.962 no
C(23) H(26) 1.044 no
C(23) H(27) 0.958 no
C(24) H(28) 0.972 no
C(24) H(29) 1.043 no
C(24) H(30) 0.932 no
C(37) H(32) 1.062 no
C(37) H(33) 1.134 no
C(38) H(34) 1.015 no
C(38) H(35) 0.968 no
C(38) H(36) 0.945 no
C(39) H(37) 0.946 no
C(39) H(38) 1.126 no
C(40) H(39) 1.135 no
C(40) H(40) 1.128 no
C(40) H(41) 1.039 no
C(41) H(42) 1.073 no
C(41) H(43) 1.035 no
C(42) H(44) 1.042 no
C(42) H(45) 1.045 no
C(42) H(46) 1.081 no
C(43) H(47) 1.098 no
C(43) H(48) 0.955 no
C(44) H(49) 1.204 no
C(44) H(50) 1.047 no
C(44) H(51) 0.999 no
C(45) H(52) 0.987 no
C(45) H(53) 0.959 no
C(46) H(54) 0.965 no
C(46) H(55) 1.061 no
C(46) H(56) 1.037 no
C(47) H(57) 1.144 no
C(47) H(58) 1.106 no
C(48) H(59) 0.967 no
C(48) H(60) 1.106 no
C(48) H(61) 0.962 no
