#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104293.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_7104293
loop_
_publ_author_name
'Chisholm, Malcolm H'
'Gallucci, Judith C'
'Yaman, Gülşah'
'Young, Tanya'
_publ_section_title
;
 On the remarkable structural diversity and kinetic lability of TpC*CaX
 complexes (X = NSi2Me6, OC6H4-p-Me, TpC*) where TpC* =
 tris[3-(2-methoxy-1,1-dimethylethyl)pyrazolyl]hydroborate.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1828
_journal_page_last               1830
_journal_paper_doi               10.1039/b818375a
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H40 B1 N6 O3, C24 H40 B1 Mg1 N6 O3'
_chemical_formula_sum            'C48 H80 B2 Mg N12 O6'
_chemical_formula_weight         967.17
_chemical_name_common            'Chisholm 1571'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-10-02T11:19:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.536(1)
_cell_angle_beta                 115.884(1)
_cell_angle_gamma                99.546(1)
_cell_formula_units_Z            2
_cell_length_a                   14.3126(1)
_cell_length_b                   14.5131(2)
_cell_length_c                   14.9368(2)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     2679.34(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.756482E-1
_diffrn_orient_matrix_UB_12      0.161521E-1
_diffrn_orient_matrix_UB_13      0.114618E-1
_diffrn_orient_matrix_UB_21      0.242829E-1
_diffrn_orient_matrix_UB_22      -0.212255E-1
_diffrn_orient_matrix_UB_23      0.658637E-1
_diffrn_orient_matrix_UB_31      -0.11009E-1
_diffrn_orient_matrix_UB_32      -0.666463E-1
_diffrn_orient_matrix_UB_33      -0.37091E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47258
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9449
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1718P)²+3.3880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                6822
_reflns_number_total             9449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818375a.txt
_cod_data_source_block           Chisholm1571
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104293
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_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
C1A C 0.9368(3) 0.2992(3) 0.1989(3) 0.0432(9) Uani 1 1 d . . .
C1B C 0.9456(4) 0.9239(3) 0.2874(4) 0.0649(13) Uani 1 1 d . . .
C2A C 1.0356(3) 0.2764(3) 0.2464(3) 0.0489(10) Uani 1 1 d . . .
H2A H 1.049 0.2144 0.2419 0.059 Uiso 1 1 calc R . .
C2B C 0.8951(4) 0.9769(4) 0.3288(4) 0.0697(13) Uani 1 1 d . . .
H2B H 0.9281 1.0284 0.3877 0.084 Uiso 1 1 calc R . .
C3A C 1.1091(3) 0.3626(3) 0.3007(3) 0.0451(9) Uani 1 1 d . . .
H3A H 1.1841 0.3714 0.3415 0.054 Uiso 1 1 calc R . .
C3B C 0.7867(4) 0.9382(3) 0.2657(4) 0.0659(13) Uani 1 1 d . . .
H3B H 0.7301 0.9578 0.2737 0.079 Uiso 1 1 calc R . .
C4A C 0.8277(4) 0.2311(3) 0.1312(3) 0.0511(10) Uani 1 1 d . . .
C4B C 1.0649(4) 0.9332(4) 0.3261(5) 0.0861(19) Uani 1 1 d . . .
C5A C 0.8342(4) 0.1605(3) 0.0490(4) 0.0647(12) Uani 1 1 d . . .
H5A1 H 0.8613 0.1966 0.0105 0.097 Uiso 1 1 calc R . .
H5A2 H 0.7626 0.119 0.0022 0.097 Uiso 1 1 calc R . .
H5A3 H 0.8828 0.1211 0.0818 0.097 Uiso 1 1 calc R . .
C5B C 1.0896(6) 0.8434(6) 0.3679(6) 0.121(3) Uani 1 1 d . . .
H5B1 H 1.0683 0.8395 0.4216 0.181 Uiso 1 1 calc R . .
H5B2 H 1.1667 0.848 0.3963 0.181 Uiso 1 1 calc R . .
H5B3 H 1.0497 0.7858 0.3123 0.181 Uiso 1 1 calc R . .
C6A C 0.7941(4) 0.1748(4) 0.1966(4) 0.0716(14) Uani 1 1 d . . .
H6A1 H 0.8447 0.1358 0.226 0.107 Uiso 1 1 calc R . .
H6A2 H 0.7219 0.1328 0.1539 0.107 Uiso 1 1 calc R . .
H6A3 H 0.7943 0.2196 0.2517 0.107 Uiso 1 1 calc R . .
C6B C 1.1291(5) 1.0260(6) 0.4105(7) 0.145(4) Uani 1 1 d . . .
H6B1 H 1.1167 1.0819 0.3806 0.217 Uiso 1 1 calc R . .
H6B2 H 1.2057 1.0281 0.4413 0.217 Uiso 1 1 calc R . .
H6B3 H 1.1055 1.0271 0.4631 0.217 Uiso 1 1 calc R . .
C7A C 0.7478(3) 0.2858(3) 0.0729(3) 0.0551(11) Uani 1 1 d . . .
H7A1 H 0.7727 0.3163 0.029 0.066 Uiso 1 1 calc R . .
H7A2 H 0.6779 0.2394 0.0274 0.066 Uiso 1 1 calc R . .
C7B C 1.0909(5) 0.9380(5) 0.2365(6) 0.101(2) Uani 1 1 d . . .
H7B1 H 1.1673 0.9395 0.2589 0.121 Uiso 1 1 calc R . .
H7B2 H 1.0461 0.8813 0.1794 0.121 Uiso 1 1 calc R . .
C8A C 0.6392(5) 0.3246(4) 0.1503(7) 0.103(2) Uani 1 1 d . . .
H8A1 H 0.5739 0.3115 0.0849 0.154 Uiso 1 1 calc R . .
H8A2 H 0.6364 0.3736 0.2003 0.154 Uiso 1 1 calc R . .
H8A3 H 0.6448 0.2655 0.1752 0.154 Uiso 1 1 calc R . .
C8B C 1.0551(12) 1.0116(9) 0.1061(12) 0.186(6) Uani 1 1 d . . .
H8B1 H 1.1194 0.9995 0.1037 0.278 Uiso 1 1 calc R . .
H8B2 H 1.043 1.0717 0.0853 0.278 Uiso 1 1 calc R . .
H8B3 H 0.993 0.9585 0.0596 0.278 Uiso 1 1 calc R . .
C9A C 0.9862(3) 0.6364(3) 0.1077(3) 0.0396(8) Uani 1 1 d . . .
C9B C 0.4997(4) 0.8528(3) 0.2057(4) 0.0667(13) Uani 1 1 d . . .
C10A C 1.0935(3) 0.6819(3) 0.1427(3) 0.0478(9) Uani 1 1 d . . .
H10A H 1.1221 0.7232 0.1116 0.057 Uiso 1 1 calc R . .
C10B C 0.4819(4) 0.9194(4) 0.1473(4) 0.0722(14) Uani 1 1 d . . .
H10B H 0.4421 0.9658 0.1464 0.087 Uiso 1 1 calc R . .
C11A C 1.1491(3) 0.6542(3) 0.2316(3) 0.0460(9) Uani 1 1 d . . .
H11A H 1.2247 0.6731 0.2737 0.055 Uiso 1 1 calc R . .
C11B C 0.5339(4) 0.9046(3) 0.0903(4) 0.0697(14) Uani 1 1 d . . .
H11B H 0.5379 0.9404 0.0426 0.084 Uiso 1 1 calc R . .
C12A C 0.8887(3) 0.6377(3) 0.0107(3) 0.0421(9) Uani 1 1 d . . .
C12B C 0.4688(4) 0.8370(4) 0.2904(4) 0.0697(14) Uani 1 1 d . . .
C13A C 0.8839(4) 0.5693(3) -0.0792(3) 0.0559(11) Uani 1 1 d . . .
H13A H 0.9478 0.5917 -0.087 0.084 Uiso 1 1 calc R . .
H13B H 0.8195 0.5676 -0.142 0.084 Uiso 1 1 calc R . .
H13C H 0.8812 0.5047 -0.0662 0.084 Uiso 1 1 calc R . .
C13B C 0.5581(6) 0.8979(7) 0.3939(6) 0.137(3) Uani 1 1 d . . .
H13D H 0.5412 0.8837 0.4483 0.206 Uiso 1 1 calc R . .
H13E H 0.564 0.9661 0.3937 0.206 Uiso 1 1 calc R . .
H13F H 0.6264 0.883 0.406 0.206 Uiso 1 1 calc R . .
C14A C 0.8954(4) 0.7405(3) -0.0078(3) 0.0572(11) Uani 1 1 d . . .
H14A H 0.896 0.7834 0.049 0.086 Uiso 1 1 calc R . .
H14B H 0.8331 0.7398 -0.0718 0.086 Uiso 1 1 calc R . .
H14C H 0.9612 0.7633 -0.0123 0.086 Uiso 1 1 calc R . .
C14B C 0.3630(6) 0.8655(6) 0.2657(7) 0.115(3) Uani 1 1 d . . .
H14D H 0.3395 0.8507 0.316 0.172 Uiso 1 1 calc R . .
H14E H 0.308 0.8296 0.1971 0.172 Uiso 1 1 calc R . .
H14F H 0.3739 0.9345 0.2684 0.172 Uiso 1 1 calc R . .
C15A C 0.7880(3) 0.6115(3) 0.0232(3) 0.0454(9) Uani 1 1 d . . .
H15A H 0.7982 0.6547 0.0855 0.054 Uiso 1 1 calc R . .
H15B H 0.7267 0.6224 -0.036 0.054 Uiso 1 1 calc R . .
C15B C 0.4562(6) 0.7323(5) 0.2978(5) 0.0856(17) Uani 1 1 d . . .
H15C H 0.4016 0.6912 0.2305 0.103 Uiso 1 1 calc R . .
H15D H 0.5251 0.7153 0.3138 0.103 Uiso 1 1 calc R . .
C16A C 0.6769(4) 0.4507(4) -0.0631(4) 0.0766(15) Uani 1 1 d . . .
H16A H 0.6214 0.4845 -0.0952 0.115 Uiso 1 1 calc R . .
H16B H 0.6456 0.3929 -0.0485 0.115 Uiso 1 1 calc R . .
H16C H 0.7059 0.4325 -0.1095 0.115 Uiso 1 1 calc R . .
C16B C 0.4259(6) 0.6177(5) 0.3846(5) 0.098(2) Uani 1 1 d . . .
H16D H 0.3725 0.572 0.3209 0.148 Uiso 1 1 calc R . .
H16E H 0.408 0.6087 0.4396 0.148 Uiso 1 1 calc R . .
H16F H 0.4971 0.6068 0.4025 0.148 Uiso 1 1 calc R . .
C17A C 0.9141(3) 0.6149(3) 0.4163(3) 0.0400(8) Uani 1 1 d . . .
C17B C 0.6257(4) 0.8020(3) -0.1630(4) 0.0585(11) Uani 1 1 d . . .
C18A C 1.0055(3) 0.6405(3) 0.5121(3) 0.0477(9) Uani 1 1 d . . .
H18A H 1.0117 0.6709 0.5754 0.057 Uiso 1 1 calc R . .
C18B C 0.6946(4) 0.8952(4) -0.1133(4) 0.0731(14) Uani 1 1 d . . .
H18B H 0.7199 0.9402 -0.1435 0.088 Uiso 1 1 calc R . .
C19A C 1.0835(3) 0.6126(3) 0.4953(3) 0.0451(9) Uani 1 1 d . . .
H19A H 1.1554 0.6207 0.5459 0.054 Uiso 1 1 calc R . .
C19B C 0.7173(4) 0.9071(3) -0.0129(4) 0.0673(13) Uani 1 1 d . . .
H19B H 0.7612 0.9631 0.0395 0.081 Uiso 1 1 calc R . .
C20A C 0.8056(3) 0.6360(3) 0.3862(3) 0.0470(9) Uani 1 1 d . . .
C21A C 0.8205(4) 0.7331(4) 0.4528(4) 0.0663(13) Uani 1 1 d . . .
H21A H 0.8537 0.7302 0.5249 0.099 Uiso 1 1 calc R . .
H21B H 0.7504 0.7472 0.4333 0.099 Uiso 1 1 calc R . .
H21C H 0.8668 0.7838 0.4425 0.099 Uiso 1 1 calc R . .
C22A C 0.7304(4) 0.5559(4) 0.3987(4) 0.0612(12) Uani 1 1 d . . .
H22A H 0.72 0.4948 0.3545 0.092 Uiso 1 1 calc R . .
H22B H 0.661 0.5713 0.3796 0.092 Uiso 1 1 calc R . .
H22C H 0.7622 0.5505 0.4701 0.092 Uiso 1 1 calc R . .
C23A C 0.7579(3) 0.6490(3) 0.2772(3) 0.0480(9) Uani 1 1 d . . .
H23A H 0.6941 0.6747 0.2625 0.058 Uiso 1 1 calc R . .
H23B H 0.8111 0.6967 0.2704 0.058 Uiso 1 1 calc R . .
C20B C 0.5785(4) 0.7539(4) -0.2705(4) 0.0695(14) Uani 1 1 d . A .
C24A C 0.6145(3) 0.5352(4) 0.1297(4) 0.0650(12) Uani 1 1 d . . .
H24A H 0.5715 0.5244 0.1653 0.098 Uiso 1 1 calc R . .
H24B H 0.5977 0.4767 0.0788 0.098 Uiso 1 1 calc R . .
H24C H 0.5978 0.5879 0.0953 0.098 Uiso 1 1 calc R . .
C21B C 0.5507(6) 0.6425(4) -0.2843(5) 0.0943(19) Uani 1 1 d . . .
H21D H 0.4906 0.6227 -0.27 0.141 Uiso 1 1 calc R . .
H21E H 0.6133 0.6235 -0.2368 0.141 Uiso 1 1 calc R . .
H21F H 0.5306 0.6114 -0.3546 0.141 Uiso 1 1 calc R . .
C22B C 0.6672(7) 0.7734(7) -0.3076(6) 0.120(3) Uani 1 1 d . . .
H22D H 0.639 0.7351 -0.3772 0.18 Uiso 1 1 calc R . .
H22E H 0.7314 0.7554 -0.2616 0.18 Uiso 1 1 calc R . .
H22F H 0.6857 0.8417 -0.3069 0.18 Uiso 1 1 calc R . .
C23B C 0.4963(7) 0.7899(6) -0.3368(7) 0.133(3) Uani 1 1 d D . .
H23C H 0.5238 0.8599 -0.3251 0.159 Uiso 0.684(13) 1 calc PR A 1
H23D H 0.478 0.7606 -0.408 0.159 Uiso 0.684(13) 1 calc PR A 1
H23E H 0.466 0.8189 -0.2953 0.159 Uiso 0.316(13) 1 calc PR A 2
H23F H 0.5322 0.8437 -0.3544 0.159 Uiso 0.316(13) 1 calc PR A 2
C24B C 0.3303(8) 0.8209(11) -0.3921(12) 0.130(6) Uani 0.684(13) 1 d PD A 1
H24D H 0.2664 0.8075 -0.3822 0.194 Uiso 0.684(13) 1 calc PR A 1
H24E H 0.3102 0.7958 -0.464 0.194 Uiso 0.684(13) 1 calc PR A 1
H24F H 0.361 0.8903 -0.3735 0.194 Uiso 0.684(13) 1 calc PR A 1
C24C C 0.3342(15) 0.7863(17) -0.4766(18) 0.099(8) Uani 0.316(13) 1 d PD A 2
H24G H 0.278 0.7398 -0.5382 0.148 Uiso 0.316(13) 1 calc PR A 2
H24H H 0.3652 0.8406 -0.4961 0.148 Uiso 0.316(13) 1 calc PR A 2
H24I H 0.3032 0.8093 -0.4337 0.148 Uiso 0.316(13) 1 calc PR A 2
B1A B 1.1010(3) 0.5411(3) 0.3357(3) 0.0387(9) Uani 1 1 d . . .
H1A H 1.1799 0.5559 0.3827 0.046 Uiso 1 1 calc R . .
B1B B 0.6714(4) 0.8036(4) 0.0981(4) 0.0526(12) Uani 1 1 d . . .
H1B H 0.6688 0.7342 0.0971 0.063 Uiso 1 1 calc R . .
Mg Mg 0.84558(9) 0.49641(8) 0.18582(8) 0.0365(3) Uani 1 1 d . . .
N1A N 1.0566(2) 0.4326(2) 0.2864(2) 0.0390(7) Uani 1 1 d . . .
N1B N 0.7756(3) 0.8677(2) 0.1906(3) 0.0560(9) Uani 1 1 d . . .
N2A N 0.9496(2) 0.3948(2) 0.2234(2) 0.0390(7) Uani 1 1 d . . .
N2B N 0.8741(3) 0.8573(3) 0.2057(3) 0.0604(10) Uani 1 1 d . . .
N3A N 1.0789(2) 0.5961(2) 0.2493(2) 0.0386(7) Uani 1 1 d . . .
N3B N 0.5779(3) 0.8306(3) 0.1138(3) 0.0627(10) Uani 1 1 d . . .
N4A N 0.9769(2) 0.5841(2) 0.1729(2) 0.0368(7) Uani 1 1 d . . .
N4B N 0.5569(3) 0.7978(3) 0.1861(3) 0.0577(9) Uani 1 1 d . . .
N5A N 1.0425(2) 0.5714(2) 0.3952(2) 0.0393(7) Uani 1 1 d . . .
N5B N 0.6671(3) 0.8262(2) -0.0009(3) 0.0556(9) Uani 1 1 d . . .
N6A N 0.9360(2) 0.5712(2) 0.3459(2) 0.0376(7) Uani 1 1 d . . .
N6B N 0.6121(3) 0.7601(3) -0.0926(3) 0.0556(9) Uani 1 1 d . . .
O1A O 0.7321(2) 0.35898(19) 0.1364(2) 0.0528(7) Uani 1 1 d . . .
O1B O 1.0694(5) 1.0191(4) 0.2068(7) 0.147(2) Uani 1 1 d . . .
O2A O 0.7616(2) 0.51251(19) 0.03059(18) 0.0455(6) Uani 1 1 d . . .
O2B O 0.4263(3) 0.7128(3) 0.3712(3) 0.0849(11) Uani 1 1 d . . .
O3A O 0.7271(2) 0.5599(2) 0.20274(19) 0.0482(7) Uani 1 1 d . . .
O3B O 0.4091(6) 0.7747(5) -0.3277(5) 0.097(3) Uani 0.684(13) 1 d PD A 1
O3C O 0.4158(13) 0.7415(10) -0.4210(10) 0.126(8) Uani 0.316(13) 1 d PD A 2
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 0 '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'
Mg Mg 0.0486 0.0363 '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 0.006 '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
N2A C1A C2A 110.3(3) . . ?
N2A C1A C4A 121.8(3) . . ?
C2A C1A C4A 127.8(4) . . ?
N2B C1B C2B 110.7(4) . . ?
N2B C1B C4B 120.7(4) . . ?
C2B C1B C4B 128.6(4) . . ?
C3A C2A C1A 105.3(3) . . ?
C3A C2A H2A 127.4 . . ?
C1A C2A H2A 127.4 . . ?
C3B C2B C1B 105.0(4) . . ?
C3B C2B H2B 127.5 . . ?
C1B C2B H2B 127.5 . . ?
N1A C3A C2A 108.2(4) . . ?
N1A C3A H3A 125.9 . . ?
C2A C3A H3A 125.9 . . ?
N1B C3B C2B 107.7(4) . . ?
N1B C3B H3B 126.2 . . ?
C2B C3B H3B 126.2 . . ?
C1A C4A C7A 110.2(3) . . ?
C1A C4A C6A 109.0(4) . . ?
C7A C4A C6A 113.7(4) . . ?
C1A C4A C5A 109.2(4) . . ?
C7A C4A C5A 105.4(4) . . ?
C6A C4A C5A 109.2(4) . . ?
C1B C4B C7B 109.0(5) . . ?
C1B C4B C6B 109.5(5) . . ?
C7B C4B C6B 109.3(7) . . ?
C1B C4B C5B 106.9(6) . . ?
C7B C4B C5B 110.8(5) . . ?
C6B C4B C5B 111.2(6) . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
O1A C7A C4A 114.7(4) . . ?
O1A C7A H7A1 108.6 . . ?
C4A C7A H7A1 108.6 . . ?
O1A C7A H7A2 108.6 . . ?
C4A C7A H7A2 108.6 . . ?
H7A1 C7A H7A2 107.6 . . ?
O1B C7B C4B 106.7(6) . . ?
O1B C7B H7B1 110.4 . . ?
C4B C7B H7B1 110.4 . . ?
O1B C7B H7B2 110.4 . . ?
C4B C7B H7B2 110.4 . . ?
H7B1 C7B H7B2 108.6 . . ?
O1A C8A H8A1 109.5 . . ?
O1A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O1A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O1B C8B H8B1 109.5 . . ?
O1B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O1B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N4A C9A C10A 110.0(3) . . ?
N4A C9A C12A 121.1(3) . . ?
C10A C9A C12A 128.9(3) . . ?
N4B C9B C10B 111.5(5) . . ?
N4B C9B C12B 118.1(5) . . ?
C10B C9B C12B 130.4(5) . . ?
C11A C10A C9A 105.4(3) . . ?
C11A C10A H10A 127.3 . . ?
C9A C10A H10A 127.3 . . ?
C9B C10B C11B 105.2(4) . . ?
C9B C10B H10B 127.4 . . ?
C11B C10B H10B 127.4 . . ?
N3A C11A C10A 108.5(3) . . ?
N3A C11A H11A 125.7 . . ?
C10A C11A H11A 125.7 . . ?
N3B C11B C10B 107.8(5) . . ?
N3B C11B H11B 126.1 . . ?
C10B C11B H11B 126.1 . . ?
C9A C12A C15A 109.7(3) . . ?
C9A C12A C13A 108.8(3) . . ?
C15A C12A C13A 112.6(3) . . ?
C9A C12A C14A 110.4(3) . . ?
C15A C12A C14A 105.4(3) . . ?
C13A C12A C14A 110.0(3) . . ?
C15B C12B C13B 107.4(6) . . ?
C15B C12B C14B 110.1(5) . . ?
C13B C12B C14B 110.3(6) . . ?
C15B C12B C9B 110.6(4) . . ?
C13B C12B C9B 109.6(5) . . ?
C14B C12B C9B 108.9(5) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O2A C15A C12A 113.5(3) . . ?
O2A C15A H15A 108.9 . . ?
C12A C15A H15A 108.9 . . ?
O2A C15A H15B 108.9 . . ?
C12A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
O2B C15B C12B 113.5(4) . . ?
O2B C15B H15C 108.9 . . ?
C12B C15B H15C 108.9 . . ?
O2B C15B H15D 108.9 . . ?
C12B C15B H15D 108.9 . . ?
H15C C15B H15D 107.7 . . ?
O2A C16A H16A 109.5 . . ?
O2A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O2A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O2B C16B H16D 109.5 . . ?
O2B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O2B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N6A C17A C18A 109.8(3) . . ?
N6A C17A C20A 120.7(3) . . ?
C18A C17A C20A 129.3(3) . . ?
N6B C17B C18B 108.6(4) . . ?
N6B C17B C20B 123.3(4) . . ?
C18B C17B C20B 128.1(4) . . ?
C19A C18A C17A 105.4(3) . . ?
C19A C18A H18A 127.3 . . ?
C17A C18A H18A 127.3 . . ?
C19B C18B C17B 105.9(4) . . ?
C19B C18B H18B 127 . . ?
C17B C18B H18B 127 . . ?
N5A C19A C18A 109.1(3) . . ?
N5A C19A H19A 125.4 . . ?
C18A C19A H19A 125.4 . . ?
N5B C19B C18B 108.6(4) . . ?
N5B C19B H19B 125.7 . . ?
C18B C19B H19B 125.7 . . ?
C17A C20A C23A 109.6(3) . . ?
C17A C20A C22A 110.8(3) . . ?
C23A C20A C22A 111.4(4) . . ?
C17A C20A C21A 109.2(3) . . ?
C23A C20A C21A 105.4(3) . . ?
C22A C20A C21A 110.3(4) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O3A C23A C20A 112.4(3) . . ?
O3A C23A H23A 109.1 . . ?
C20A C23A H23A 109.1 . . ?
O3A C23A H23B 109.1 . . ?
C20A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C23B C20B C17B 114.5(6) . . ?
C23B C20B C21B 115.1(6) . . ?
C17B C20B C21B 110.6(4) . . ?
C23B C20B C22B 103.2(6) . . ?
C17B C20B C22B 108.8(5) . . ?
C21B C20B C22B 103.5(6) . . ?
O3A C24A H24A 109.5 . . ?
O3A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O3A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O3C C23B C20B 125.8(10) . . ?
O3B C23B C20B 115.2(8) . . ?
O3B C23B H23C 108.5 . . ?
C20B C23B H23C 108.5 . . ?
O3B C23B H23D 108.5 . . ?
C20B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
O3C C23B H23E 105.9 . . ?
C20B C23B H23E 105.9 . . ?
O3C C23B H23F 105.8 . . ?
C20B C23B H23F 105.9 . . ?
H23E C23B H23F 106.2 . . ?
O3B C24B H24D 109.5 . . ?
O3B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O3B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O3C C24C H24G 109.5 . . ?
O3C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
O3C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
N5A B1A N1A 109.4(3) . . ?
N5A B1A N3A 108.7(3) . . ?
N1A B1A N3A 108.3(3) . . ?
N5A B1A H1A 110.1 . . ?
N1A B1A H1A 110.1 . . ?
N3A B1A H1A 110.1 . . ?
N5B B1B N1B 109.2(4) . . ?
N5B B1B N3B 110.9(3) . . ?
N1B B1B N3B 105.4(4) . . ?
N5B B1B H1B 110.4 . . ?
N1B B1B H1B 110.4 . . ?
N3B B1B H1B 110.4 . . ?
O3A Mg O1A 87.45(11) . . ?
O3A Mg O2A 82.52(11) . . ?
O1A Mg O2A 86.95(11) . . ?
O3A Mg N6A 79.90(11) . . ?
O1A Mg N6A 121.79(12) . . ?
O2A Mg N6A 145.19(12) . . ?
O3A Mg N4A 120.18(12) . . ?
O1A Mg N4A 146.74(13) . . ?
O2A Mg N4A 79.49(11) . . ?
N6A Mg N4A 83.76(12) . . ?
O3A Mg N2A 150.53(12) . . ?
O1A Mg N2A 76.88(11) . . ?
O2A Mg N2A 120.71(12) . . ?
N6A Mg N2A 87.30(11) . . ?
N4A Mg N2A 84.19(11) . . ?
C3A N1A N2A 110.4(3) . . ?
C3A N1A B1A 128.8(3) . . ?
N2A N1A B1A 120.7(3) . . ?
C3B N1B N2B 109.9(4) . . ?
C3B N1B B1B 128.9(4) . . ?
N2B N1B B1B 121.2(3) . . ?
C1A N2A N1A 105.8(3) . . ?
C1A N2A Mg 136.8(3) . . ?
N1A N2A Mg 117.4(2) . . ?
C1B N2B N1B 106.6(4) . . ?
C11A N3A N4A 109.9(3) . . ?
C11A N3A B1A 129.0(3) . . ?
N4A N3A B1A 121.0(3) . . ?
C11B N3B N4B 109.8(4) . . ?
C11B N3B B1B 128.7(5) . . ?
N4B N3B B1B 118.3(3) . . ?
C9A N4A N3A 106.1(3) . . ?
C9A N4A Mg 136.3(2) . . ?
N3A N4A Mg 117.5(2) . . ?
C9B N4B N3B 105.7(4) . . ?
C19A N5A N6A 109.0(3) . . ?
C19A N5A B1A 129.1(3) . . ?
N6A N5A B1A 121.4(3) . . ?
C19B N5B N6B 109.7(4) . . ?
C19B N5B B1B 128.1(4) . . ?
N6B N5B B1B 122.1(3) . . ?
C17A N6A N5A 106.6(3) . . ?
C17A N6A Mg 136.4(2) . . ?
N5A N6A Mg 116.9(2) . . ?
C17B N6B N5B 107.1(3) . . ?
C7A O1A C8A 112.1(4) . . ?
C7A O1A Mg 114.5(2) . . ?
C8A O1A Mg 133.4(3) . . ?
C7B O1B C8B 109.1(7) . . ?
C16A O2A C15A 113.2(3) . . ?
C16A O2A Mg 134.3(3) . . ?
C15A O2A Mg 111.9(2) . . ?
C15B O2B C16B 112.7(5) . . ?
C24A O3A C23A 112.0(3) . . ?
C24A O3A Mg 125.1(3) . . ?
C23A O3A Mg 121.2(2) . . ?
C23B O3B C24B 112.7(8) . . ?
C23B O3C C24C 119.4(15) . . ?
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
C1A N2A 1.347(5) . ?
C1A C2A 1.397(6) . ?
C1A C4A 1.512(6) . ?
C1B N2B 1.320(6) . ?
C1B C2B 1.395(7) . ?
C1B C4B 1.520(7) . ?
C2A C3A 1.372(6) . ?
C2A H2A 0.95 . ?
C2B C3B 1.381(7) . ?
C2B H2B 0.95 . ?
C3A N1A 1.347(5) . ?
C3A H3A 0.95 . ?
C3B N1B 1.348(6) . ?
C3B H3B 0.95 . ?
C4A C7A 1.519(6) . ?
C4A C6A 1.530(6) . ?
C4A C5A 1.539(6) . ?
C4B C7B 1.543(10) . ?
C4B C6B 1.543(8) . ?
C4B C5B 1.545(10) . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C5B H5B1 0.98 . ?
C5B H5B2 0.98 . ?
C5B H5B3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C6B H6B1 0.98 . ?
C6B H6B2 0.98 . ?
C6B H6B3 0.98 . ?
C7A O1A 1.442(5) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C7B O1B 1.347(9) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C8A O1A 1.451(6) . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C8B O1B 1.413(14) . ?
C8B H8B1 0.98 . ?
C8B H8B2 0.98 . ?
C8B H8B3 0.98 . ?
C9A N4A 1.346(5) . ?
C9A C10A 1.393(6) . ?
C9A C12A 1.516(5) . ?
C9B N4B 1.326(6) . ?
C9B C10B 1.367(8) . ?
C9B C12B 1.542(8) . ?
C10A C11A 1.372(6) . ?
C10A H10A 0.95 . ?
C10B C11B 1.372(8) . ?
C10B H10B 0.95 . ?
C11A N3A 1.341(5) . ?
C11A H11A 0.95 . ?
C11B N3B 1.344(6) . ?
C11B H11B 0.95 . ?
C12A C15A 1.527(6) . ?
C12A C13A 1.530(6) . ?
C12A C14A 1.547(5) . ?
C12B C15B 1.524(8) . ?
C12B C13B 1.533(8) . ?
C12B C14B 1.537(8) . ?
C13A H13A 0.98 . ?
C13A H13B 0.98 . ?
C13A H13C 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C13B H13F 0.98 . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C15A O2A 1.455(5) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C15B O2B 1.386(7) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16A O2A 1.436(5) . ?
C16A H16A 0.98 . ?
C16A H16B 0.98 . ?
C16A H16C 0.98 . ?
C16B O2B 1.420(8) . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
C17A N6A 1.337(5) . ?
C17A C18A 1.401(5) . ?
C17A C20A 1.513(5) . ?
C17B N6B 1.350(6) . ?
C17B C18B 1.417(7) . ?
C17B C20B 1.458(7) . ?
C18A C19A 1.356(6) . ?
C18A H18A 0.95 . ?
C18B C19B 1.368(7) . ?
C18B H18B 0.95 . ?
C19A N5A 1.350(5) . ?
C19A H19A 0.95 . ?
C19B N5B 1.347(6) . ?
C19B H19B 0.95 . ?
C20A C23A 1.519(5) . ?
C20A C22A 1.537(6) . ?
C20A C21A 1.540(6) . ?
C21A H21A 0.98 . ?
C21A H21B 0.98 . ?
C21A H21C 0.98 . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C23A O3A 1.453(5) . ?
C23A H23A 0.99 . ?
C23A H23B 0.99 . ?
C20B C23B 1.400(9) . ?
C20B C21B 1.563(8) . ?
C20B C22B 1.593(9) . ?
C24A O3A 1.445(5) . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
C23B O3C 1.280(12) . ?
C23B O3B 1.300(10) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C23B H23E 0.99 . ?
C23B H23F 0.99 . ?
C24B O3B 1.456(11) . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?
C24C O3C 1.422(17) . ?
C24C H24G 0.98 . ?
C24C H24H 0.98 . ?
C24C H24I 0.98 . ?
B1A N5A 1.533(5) . ?
B1A N1A 1.543(5) . ?
B1A N3A 1.549(5) . ?
B1A H1A 1 . ?
B1B N5B 1.534(6) . ?
B1B N1B 1.550(6) . ?
B1B N3B 1.555(6) . ?
B1B H1B 1 . ?
Mg O3A 2.150(3) . ?
Mg O1A 2.157(3) . ?
Mg O2A 2.163(3) . ?
Mg N6A 2.173(3) . ?
Mg N4A 2.187(3) . ?
Mg N2A 2.219(3) . ?
N1A N2A 1.364(4) . ?
N1B N2B 1.366(5) . ?
N3A N4A 1.369(4) . ?
N3B N4B 1.363(6) . ?
N5A N6A 1.373(4) . ?
N5B N6B 1.371(5) . ?
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
N2A C1A C2A C3A -0.1(4) . . . . ?
C4A C1A C2A C3A -178.5(4) . . . . ?
N2B C1B C2B C3B -0.5(6) . . . . ?
C4B C1B C2B C3B -178.7(6) . . . . ?
C1A C2A C3A N1A 0.1(4) . . . . ?
C1B C2B C3B N1B -1.1(6) . . . . ?
N2A C1A C4A C7A 17.3(5) . . . . ?
C2A C1A C4A C7A -164.5(4) . . . . ?
N2A C1A C4A C6A -108.1(4) . . . . ?
C2A C1A C4A C6A 70.1(5) . . . . ?
N2A C1A C4A C5A 132.7(4) . . . . ?
C2A C1A C4A C5A -49.1(5) . . . . ?
N2B C1B C4B C7B 51.3(7) . . . . ?
C2B C1B C4B C7B -130.7(6) . . . . ?
N2B C1B C4B C6B 170.8(7) . . . . ?
C2B C1B C4B C6B -11.2(10) . . . . ?
N2B C1B C4B C5B -68.6(7) . . . . ?
C2B C1B C4B C5B 109.5(6) . . . . ?
C1A C4A C7A O1A -60.3(5) . . . . ?
C6A C4A C7A O1A 62.4(5) . . . . ?
C5A C4A C7A O1A -178.1(3) . . . . ?
C1B C4B C7B O1B 64.0(6) . . . . ?
C6B C4B C7B O1B -55.6(7) . . . . ?
C5B C4B C7B O1B -178.6(5) . . . . ?
N4A C9A C10A C11A 0.4(5) . . . . ?
C12A C9A C10A C11A -177.5(4) . . . . ?
N4B C9B C10B C11B -1.4(6) . . . . ?
C12B C9B C10B C11B 175.5(5) . . . . ?
C9A C10A C11A N3A -0.5(5) . . . . ?
C9B C10B C11B N3B 1.3(6) . . . . ?
N4A C9A C12A C15A 23.7(5) . . . . ?
C10A C9A C12A C15A -158.6(4) . . . . ?
N4A C9A C12A C13A -99.8(4) . . . . ?
C10A C9A C12A C13A 77.9(5) . . . . ?
N4A C9A C12A C14A 139.3(4) . . . . ?
C10A C9A C12A C14A -42.9(5) . . . . ?
N4B C9B C12B C15B -30.3(6) . . . . ?
C10B C9B C12B C15B 153.0(5) . . . . ?
N4B C9B C12B C13B 87.9(7) . . . . ?
C10B C9B C12B C13B -88.8(7) . . . . ?
N4B C9B C12B C14B -151.4(5) . . . . ?
C10B C9B C12B C14B 31.9(7) . . . . ?
C9A C12A C15A O2A -67.4(4) . . . . ?
C13A C12A C15A O2A 53.9(4) . . . . ?
C14A C12A C15A O2A 173.9(3) . . . . ?
C13B C12B C15B O2B 61.7(7) . . . . ?
C14B C12B C15B O2B -58.4(7) . . . . ?
C9B C12B C15B O2B -178.8(5) . . . . ?
N6A C17A C18A C19A 1.6(4) . . . . ?
C20A C17A C18A C19A -174.0(4) . . . . ?
N6B C17B C18B C19B -2.1(6) . . . . ?
C20B C17B C18B C19B -179.7(5) . . . . ?
C17A C18A C19A N5A -0.4(5) . . . . ?
C17B C18B C19B N5B 0.8(6) . . . . ?
N6A C17A C20A C23A -28.3(5) . . . . ?
C18A C17A C20A C23A 146.8(4) . . . . ?
N6A C17A C20A C22A 95.0(4) . . . . ?
C18A C17A C20A C22A -89.9(5) . . . . ?
N6A C17A C20A C21A -143.3(4) . . . . ?
C18A C17A C20A C21A 31.8(6) . . . . ?
C17A C20A C23A O3A 69.4(4) . . . . ?
C22A C20A C23A O3A -53.6(4) . . . . ?
C21A C20A C23A O3A -173.2(4) . . . . ?
N6B C17B C20B C23B 110.3(7) . . . . ?
C18B C17B C20B C23B -72.5(8) . . . . ?
N6B C17B C20B C21B -21.7(7) . . . . ?
C18B C17B C20B C21B 155.5(5) . . . . ?
N6B C17B C20B C22B -134.8(6) . . . . ?
C18B C17B C20B C22B 42.4(8) . . . . ?
C17B C20B C23B O3C -149.2(15) . . . . ?
C21B C20B C23B O3C -19.3(18) . . . . ?
C22B C20B C23B O3C 92.7(16) . . . . ?
C17B C20B C23B O3B -67.6(9) . . . . ?
C21B C20B C23B O3B 62.2(10) . . . . ?
C22B C20B C23B O3B 174.2(7) . . . . ?
C2A C3A N1A N2A -0.1(4) . . . . ?
C2A C3A N1A B1A 175.8(3) . . . . ?
N5A B1A N1A C3A -120.0(4) . . . . ?
N3A B1A N1A C3A 121.6(4) . . . . ?
N5A B1A N1A N2A 55.5(4) . . . . ?
N3A B1A N1A N2A -62.9(4) . . . . ?
C2B C3B N1B N2B 2.3(6) . . . . ?
C2B C3B N1B B1B -177.9(4) . . . . ?
N5B B1B N1B C3B 114.1(5) . . . . ?
N3B B1B N1B C3B -5.1(6) . . . . ?
N5B B1B N1B N2B -66.1(5) . . . . ?
N3B B1B N1B N2B 174.8(4) . . . . ?
C2A C1A N2A N1A 0.1(4) . . . . ?
C4A C1A N2A N1A 178.6(3) . . . . ?
C2A C1A N2A Mg 178.9(3) . . . . ?
C4A C1A N2A Mg -2.6(6) . . . . ?
C3A N1A N2A C1A 0.0(4) . . . . ?
B1A N1A N2A C1A -176.3(3) . . . . ?
C3A N1A N2A Mg -179.1(2) . . . . ?
B1A N1A N2A Mg 4.7(4) . . . . ?
O3A Mg N2A C1A 74.8(4) . . . . ?
O1A Mg N2A C1A 15.2(4) . . . . ?
O2A Mg N2A C1A -63.2(4) . . . . ?
N6A Mg N2A C1A 138.7(4) . . . . ?
N4A Mg N2A C1A -137.3(4) . . . . ?
O3A Mg N2A N1A -106.5(3) . . . . ?
O1A Mg N2A N1A -166.2(3) . . . . ?
O2A Mg N2A N1A 115.5(2) . . . . ?
N6A Mg N2A N1A -42.6(2) . . . . ?
N4A Mg N2A N1A 41.4(2) . . . . ?
C2B C1B N2B N1B 1.8(6) . . . . ?
C4B C1B N2B N1B -179.8(5) . . . . ?
C3B N1B N2B C1B -2.5(5) . . . . ?
B1B N1B N2B C1B 177.6(4) . . . . ?
C10A C11A N3A N4A 0.3(4) . . . . ?
C10A C11A N3A B1A 176.1(4) . . . . ?
N5A B1A N3A C11A 122.5(4) . . . . ?
N1A B1A N3A C11A -118.7(4) . . . . ?
N5A B1A N3A N4A -62.2(4) . . . . ?
N1A B1A N3A N4A 56.6(4) . . . . ?
C10B C11B N3B N4B -0.8(5) . . . . ?
C10B C11B N3B B1B -159.7(4) . . . . ?
N5B B1B N3B C11B -35.7(6) . . . . ?
N1B B1B N3B C11B 82.4(6) . . . . ?
N5B B1B N3B N4B 166.9(4) . . . . ?
N1B B1B N3B N4B -75.0(5) . . . . ?
C10A C9A N4A N3A -0.2(4) . . . . ?
C12A C9A N4A N3A 177.9(3) . . . . ?
C10A C9A N4A Mg 176.8(3) . . . . ?
C12A C9A N4A Mg -5.0(5) . . . . ?
C11A N3A N4A C9A -0.1(4) . . . . ?
B1A N3A N4A C9A -176.2(3) . . . . ?
C11A N3A N4A Mg -177.8(2) . . . . ?
B1A N3A N4A Mg 6.1(4) . . . . ?
O3A Mg N4A C9A -61.2(4) . . . . ?
O1A Mg N4A C9A 81.3(4) . . . . ?
O2A Mg N4A C9A 13.7(3) . . . . ?
N6A Mg N4A C9A -135.6(4) . . . . ?
N2A Mg N4A C9A 136.4(4) . . . . ?
O3A Mg N4A N3A 115.7(2) . . . . ?
O1A Mg N4A N3A -101.9(3) . . . . ?
O2A Mg N4A N3A -169.5(2) . . . . ?
N6A Mg N4A N3A 41.2(2) . . . . ?
N2A Mg N4A N3A -46.7(2) . . . . ?
C10B C9B N4B N3B 0.9(5) . . . . ?
C12B C9B N4B N3B -176.4(4) . . . . ?
C11B N3B N4B C9B 0.0(5) . . . . ?
B1B N3B N4B C9B 161.4(4) . . . . ?
C18A C19A N5A N6A -0.8(4) . . . . ?
C18A C19A N5A B1A 170.7(4) . . . . ?
N1A B1A N5A C19A 121.4(4) . . . . ?
N3A B1A N5A C19A -120.5(4) . . . . ?
N1A B1A N5A N6A -68.0(4) . . . . ?
N3A B1A N5A N6A 50.1(4) . . . . ?
C18B C19B N5B N6B 0.8(6) . . . . ?
C18B C19B N5B B1B 177.6(4) . . . . ?
N1B B1B N5B C19B -22.9(6) . . . . ?
N3B B1B N5B C19B 92.8(5) . . . . ?
N1B B1B N5B N6B 153.5(4) . . . . ?
N3B B1B N5B N6B -90.7(5) . . . . ?
C18A C17A N6A N5A -2.1(4) . . . . ?
C20A C17A N6A N5A 173.9(3) . . . . ?
C18A C17A N6A Mg 172.7(3) . . . . ?
C20A C17A N6A Mg -11.3(5) . . . . ?
C19A N5A N6A C17A 1.8(4) . . . . ?
B1A N5A N6A C17A -170.5(3) . . . . ?
C19A N5A N6A Mg -174.2(2) . . . . ?
B1A N5A N6A Mg 13.5(4) . . . . ?
O3A Mg N6A C17A 12.0(3) . . . . ?
O1A Mg N6A C17A -68.6(4) . . . . ?
O2A Mg N6A C17A 72.8(4) . . . . ?
N4A Mg N6A C17A 134.2(4) . . . . ?
N2A Mg N6A C17A -141.3(4) . . . . ?
O3A Mg N6A N5A -173.6(2) . . . . ?
O1A Mg N6A N5A 105.8(2) . . . . ?
O2A Mg N6A N5A -112.8(3) . . . . ?
N4A Mg N6A N5A -51.4(2) . . . . ?
N2A Mg N6A N5A 33.0(2) . . . . ?
C18B C17B N6B N5B 2.6(5) . . . . ?
C20B C17B N6B N5B -179.7(4) . . . . ?
C19B N5B N6B C17B -2.1(5) . . . . ?
B1B N5B N6B C17B -179.1(4) . . . . ?
C4A C7A O1A C8A -96.0(5) . . . . ?
C4A C7A O1A Mg 86.1(4) . . . . ?
O3A Mg O1A C7A 155.7(3) . . . . ?
O2A Mg O1A C7A 73.0(3) . . . . ?
N6A Mg O1A C7A -127.9(3) . . . . ?
N4A Mg O1A C7A 7.5(4) . . . . ?
N2A Mg O1A C7A -49.5(3) . . . . ?
O3A Mg O1A C8A -21.6(5) . . . . ?
O2A Mg O1A C8A -104.2(5) . . . . ?
N6A Mg O1A C8A 54.9(6) . . . . ?
N4A Mg O1A C8A -169.8(5) . . . . ?
N2A Mg O1A C8A 133.3(6) . . . . ?
C4B C7B O1B C8B -159.7(8) . . . . ?
C12A C15A O2A C16A -101.3(4) . . . . ?
C12A C15A O2A Mg 85.9(3) . . . . ?
O3A Mg O2A C16A -94.6(4) . . . . ?
O1A Mg O2A C16A -6.8(4) . . . . ?
N6A Mg O2A C16A -154.7(4) . . . . ?
N4A Mg O2A C16A 142.7(5) . . . . ?
N2A Mg O2A C16A 66.0(5) . . . . ?
O3A Mg O2A C15A 76.1(2) . . . . ?
O1A Mg O2A C15A 163.9(2) . . . . ?
N6A Mg O2A C15A 16.0(3) . . . . ?
N4A Mg O2A C15A -46.6(2) . . . . ?
N2A Mg O2A C15A -123.3(2) . . . . ?
C12B C15B O2B C16B -173.8(5) . . . . ?
C20A C23A O3A C24A 121.6(4) . . . . ?
C20A C23A O3A Mg -72.4(4) . . . . ?
O1A Mg O3A C24A -44.5(3) . . . . ?
O2A Mg O3A C24A 42.7(3) . . . . ?
N6A Mg O3A C24A -167.5(3) . . . . ?
N4A Mg O3A C24A 115.9(3) . . . . ?
N2A Mg O3A C24A -101.8(4) . . . . ?
O1A Mg O3A C23A 151.3(3) . . . . ?
O2A Mg O3A C23A -121.4(3) . . . . ?
N6A Mg O3A C23A 28.4(3) . . . . ?
N4A Mg O3A C23A -48.2(3) . . . . ?
N2A Mg O3A C23A 94.0(3) . . . . ?
O3C C23B O3B C24B -64.2(12) . . . . ?
C20B C23B O3B C24B 174.9(9) . . . . ?
O3B C23B O3C C24C 68(2) . . . . ?
C20B C23B O3C C24C 175.1(16) . . . . ?
