#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104291.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_7104291
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         'C31 H47 B1 Ca1 N6 O4, C7 H8'
_chemical_formula_sum            'C38 H55 B Ca N6 O4'
_chemical_formula_weight         710.77
_chemical_name_common            'Chisholm 1547'
_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_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             2008-09-29T17:44:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.058(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.390(1)
_cell_length_b                   15.831(1)
_cell_length_c                   19.583(2)
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     3923.6(6)
_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    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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      -0.379508E-1
_diffrn_orient_matrix_UB_12      -0.248376E-1
_diffrn_orient_matrix_UB_13      0.315622E-1
_diffrn_orient_matrix_UB_21      0.689178E-1
_diffrn_orient_matrix_UB_22      -0.194571E-1
_diffrn_orient_matrix_UB_23      0.347848E-1
_diffrn_orient_matrix_UB_31      0.72793E-2
_diffrn_orient_matrix_UB_32      0.547216E-1
_diffrn_orient_matrix_UB_33      0.266941E-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  0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63707
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²+2.0633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                5512
_reflns_number_total             6918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818375a.txt
_cod_data_source_block           Chisholm1547
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104291
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
C1 C 0.04095(15) 0.32837(13) 0.11988(10) 0.0278(4) Uani 1 1 d . A .
C2 C 0.03502(16) 0.39908(13) 0.07563(11) 0.0338(5) Uani 1 1 d . . .
H2 H -0.0249 0.4337 0.0539 0.041 Uiso 1 1 calc R . .
C3 C 0.13385(16) 0.40756(12) 0.07045(10) 0.0300(5) Uani 1 1 d . . .
H3 H 0.1553 0.4501 0.0439 0.036 Uiso 1 1 calc R . .
C4 C -0.04699(15) 0.28813(13) 0.14161(10) 0.0320(5) Uani 1 1 d D . .
C5 C -0.0202(3) 0.3034(2) 0.22398(17) 0.0345(10) Uani 0.573(3) 1 d PD A 1
H1C5 H -0.0754 0.2783 0.2403 0.052 Uiso 0.573(3) 1 calc PR A 1
H2C5 H -0.0163 0.3642 0.2337 0.052 Uiso 0.573(3) 1 calc PR A 1
H3C5 H 0.048 0.2772 0.25 0.052 Uiso 0.573(3) 1 calc PR A 1
C6 C -0.1490(3) 0.3354(3) 0.1011(2) 0.0440(12) Uani 0.573(3) 1 d PD A 1
H1C6 H -0.1648 0.3279 0.049 0.066 Uiso 0.573(3) 1 calc PR A 1
H2C6 H -0.14 0.3957 0.113 0.066 Uiso 0.573(3) 1 calc PR A 1
H3C6 H -0.2073 0.3129 0.1155 0.066 Uiso 0.573(3) 1 calc PR A 1
C7 C -0.0554(3) 0.1986(2) 0.12115(18) 0.0311(9) Uani 0.573(3) 1 d PD A 1
H1C7 H -0.1226 0.1763 0.1246 0.037 Uiso 0.573(3) 1 calc PR A 1
H2C7 H -0.0589 0.1943 0.07 0.037 Uiso 0.573(3) 1 calc PR A 1
C5A C -0.1015(4) 0.3515(3) 0.1773(3) 0.0453(16) Uani 0.427(3) 1 d PD A 2
H4C5 H -0.1577 0.3228 0.1902 0.068 Uiso 0.427(3) 1 calc PR A 2
H5C5 H -0.1321 0.3975 0.1435 0.068 Uiso 0.427(3) 1 calc PR A 2
H6C5 H -0.0496 0.3746 0.221 0.068 Uiso 0.427(3) 1 calc PR A 2
C6A C -0.1357(4) 0.2507(3) 0.0736(2) 0.0388(14) Uani 0.427(3) 1 d PD A 2
H4C6 H -0.1055 0.2057 0.052 0.058 Uiso 0.427(3) 1 calc PR A 2
H5C6 H -0.1634 0.2956 0.0379 0.058 Uiso 0.427(3) 1 calc PR A 2
H6C6 H -0.1931 0.2276 0.0887 0.058 Uiso 0.427(3) 1 calc PR A 2
C7A C -0.0155(3) 0.2132(3) 0.1941(2) 0.0306(12) Uani 0.427(3) 1 d PD A 2
H3C7 H 0.0361 0.2324 0.2403 0.037 Uiso 0.427(3) 1 calc PR A 2
H4C7 H -0.0788 0.1919 0.2043 0.037 Uiso 0.427(3) 1 calc PR A 2
C8 C 0.00250(19) 0.07305(17) 0.19737(14) 0.0518(7) Uani 1 1 d . A .
H1C8 H -0.0264 0.0912 0.2349 0.078 Uiso 0.573(3) 1 calc PR A 1
H2C8 H 0.0653 0.0381 0.2191 0.078 Uiso 0.573(3) 1 calc PR A 1
H3C8 H -0.0507 0.0401 0.1608 0.078 Uiso 0.573(3) 1 calc PR A 1
H4C8 H 0.041 0.0236 0.1889 0.078 Uiso 0.427(3) 1 calc PR A 2
H5C8 H -0.0737 0.0631 0.1764 0.078 Uiso 0.427(3) 1 calc PR A 2
H6C8 H 0.0208 0.0827 0.2495 0.078 Uiso 0.427(3) 1 calc PR A 2
C9 C 0.28259(15) 0.10532(12) 0.04919(10) 0.0251(4) Uani 1 1 d . A .
C10 C 0.33540(16) 0.13792(13) 0.00418(11) 0.0310(5) Uani 1 1 d . . .
H10 H 0.3558 0.1084 -0.0314 0.037 Uiso 1 1 calc R . .
C11 C 0.35161(15) 0.22161(13) 0.02231(10) 0.0270(4) Uani 1 1 d . . .
H11 H 0.3854 0.2613 0.0008 0.032 Uiso 1 1 calc R . .
C12 C 0.23793(15) 0.01720(12) 0.04793(10) 0.0305(5) Uani 1 1 d D . .
C13 C 0.3263(3) -0.04585(19) 0.06566(19) 0.0409(9) Uani 0.672(3) 1 d PD B 3
H13A H 0.2971 -0.1031 0.0621 0.061 Uiso 0.672(3) 1 calc PR B 3
H13B H 0.3739 -0.036 0.1149 0.061 Uiso 0.672(3) 1 calc PR B 3
H13C H 0.3655 -0.0397 0.0316 0.061 Uiso 0.672(3) 1 calc PR B 3
C14 C 0.1638(3) 0.0031(2) -0.03113(16) 0.0410(9) Uani 0.672(3) 1 d PD B 3
H14A H 0.205 0.0073 -0.0642 0.062 Uiso 0.672(3) 1 calc PR B 3
H14B H 0.1082 0.0462 -0.0436 0.062 Uiso 0.672(3) 1 calc PR B 3
H14C H 0.1317 -0.0531 -0.0353 0.062 Uiso 0.672(3) 1 calc PR B 3
C15 C 0.1676(2) 0.01278(19) 0.09478(14) 0.0308(8) Uani 0.672(3) 1 d PD A 3
H15A H 0.1144 0.0586 0.0808 0.037 Uiso 0.672(3) 1 calc PR B 3
H15B H 0.1295 -0.0418 0.0866 0.037 Uiso 0.672(3) 1 calc PR B 3
C16 C 0.2385(3) -0.0528(2) 0.2135(2) 0.0421(11) Uiso 0.672(3) 1 d PD A 3
H16A H 0.2767 -0.0406 0.2645 0.063 Uiso 0.672(3) 1 calc PR B 3
H16B H 0.277 -0.0957 0.196 0.063 Uiso 0.672(3) 1 calc PR B 3
H16C H 0.1677 -0.0738 0.2086 0.063 Uiso 0.672(3) 1 calc PR B 3
C13A C 0.2764(6) -0.0471(4) 0.0026(3) 0.0382(18) Uani 0.328(3) 1 d PD B 4
H13D H 0.3538 -0.0488 0.0199 0.057 Uiso 0.328(3) 1 calc PR B 4
H13E H 0.2512 -0.03 -0.0482 0.057 Uiso 0.328(3) 1 calc PR B 4
H13F H 0.2487 -0.1032 0.0075 0.057 Uiso 0.328(3) 1 calc PR B 4
C14A C 0.1182(4) 0.0148(4) 0.0249(3) 0.0345(17) Uani 0.328(3) 1 d PD B 4
H14D H 0.0885 0.0355 -0.0247 0.052 Uiso 0.328(3) 1 calc PR B 4
H14E H 0.094 0.0506 0.0572 0.052 Uiso 0.328(3) 1 calc PR B 4
H14F H 0.0948 -0.0435 0.0275 0.052 Uiso 0.328(3) 1 calc PR B 4
C15A C 0.2746(4) -0.0283(3) 0.1248(3) 0.0274(15) Uani 0.328(3) 1 d PD A 4
H15C H 0.2479 -0.0871 0.1202 0.033 Uiso 0.328(3) 1 calc PR B 4
H15D H 0.3526 -0.0297 0.1451 0.033 Uiso 0.328(3) 1 calc PR B 4
C16A C 0.2480(6) -0.0378(4) 0.2357(4) 0.0272(18) Uiso 0.328(3) 1 d PD A 4
H16D H 0.1948 -0.0828 0.2228 0.041 Uiso 0.328(3) 1 calc PR B 4
H16E H 0.242 -0.0064 0.2773 0.041 Uiso 0.328(3) 1 calc PR B 4
H16F H 0.3187 -0.0626 0.248 0.041 Uiso 0.328(3) 1 calc PR B 4
C17 C 0.46935(15) 0.27803(12) 0.29733(10) 0.0248(4) Uani 1 1 d . A .
C18 C 0.53160(15) 0.34233(12) 0.28300(11) 0.0291(5) Uani 1 1 d . . .
H18 H 0.5976 0.3626 0.3141 0.035 Uiso 1 1 calc R . .
C19 C 0.47722(15) 0.36985(12) 0.21470(10) 0.0273(4) Uani 1 1 d . . .
H19 H 0.4993 0.4132 0.1893 0.033 Uiso 1 1 calc R . .
C20 C 0.49473(17) 0.22679(13) 0.36643(11) 0.0328(5) Uani 1 1 d . . .
C21 C 0.6145(2) 0.2091(2) 0.39393(17) 0.0777(11) Uani 1 1 d . . .
H21A H 0.6346 0.1795 0.3564 0.117 Uiso 1 1 calc R . .
H21B H 0.6321 0.174 0.4375 0.117 Uiso 1 1 calc R . .
H21C H 0.6531 0.2627 0.4054 0.117 Uiso 1 1 calc R . .
C22 C 0.4665(3) 0.27845(17) 0.42341(14) 0.0875(12) Uani 1 1 d . . .
H22A H 0.5065 0.3315 0.432 0.131 Uiso 1 1 calc R . .
H22B H 0.4844 0.2462 0.4685 0.131 Uiso 1 1 calc R . .
H22C H 0.3907 0.2909 0.4063 0.131 Uiso 1 1 calc R . .
C23 C 0.43295(16) 0.14395(13) 0.35954(10) 0.0311(5) Uani 1 1 d . A .
H23A H 0.4784 0.103 0.3941 0.037 Uiso 1 1 calc R . .
H23B H 0.3709 0.1549 0.3751 0.037 Uiso 1 1 calc R . .
C24 C 0.4781(2) 0.07201(18) 0.26665(15) 0.0598(8) Uani 1 1 d . A .
H24A H 0.5189 0.1189 0.2565 0.09 Uiso 1 1 calc R . .
H24B H 0.4472 0.0387 0.2226 0.09 Uiso 1 1 calc R . .
H24C H 0.5247 0.036 0.3044 0.09 Uiso 1 1 calc R . .
C25 C 0.16324(14) 0.16072(13) 0.36778(10) 0.0276(4) Uani 1 1 d . A .
C26 C 0.12630(15) 0.22570(13) 0.40211(10) 0.0291(5) Uani 1 1 d . . .
H26 H 0.1199 0.2812 0.3828 0.035 Uiso 1 1 calc R . .
C27 C 0.09894(15) 0.21096(13) 0.46334(10) 0.0295(5) Uani 1 1 d . . .
H27 H 0.0749 0.2568 0.4851 0.035 Uiso 1 1 calc R . .
C28 C 0.10552(15) 0.13140(14) 0.49381(10) 0.0297(5) Uani 1 1 d . . .
C29 C 0.14050(18) 0.06683(14) 0.45985(12) 0.0381(5) Uani 1 1 d . . .
H29 H 0.1458 0.0114 0.4793 0.046 Uiso 1 1 calc R . .
C30 C 0.16802(17) 0.08021(14) 0.39879(11) 0.0364(5) Uani 1 1 d . . .
H30 H 0.1909 0.0337 0.3771 0.044 Uiso 1 1 calc R . .
C31 C 0.0790(2) 0.11548(17) 0.56191(12) 0.0476(6) Uani 1 1 d . . .
H31A H 0.0181 0.0775 0.5512 0.071 Uiso 1 1 calc R . .
H31B H 0.062 0.1692 0.5805 0.071 Uiso 1 1 calc R . .
H31C H 0.1398 0.0895 0.5983 0.071 Uiso 1 1 calc R . .
C32 C 0.7676(2) 0.1013(2) 0.26814(15) 0.0654(9) Uani 1 1 d . . .
C33 C 0.7085(2) 0.1607(2) 0.21929(17) 0.0696(9) Uani 1 1 d . . .
H33 H 0.7193 0.2191 0.2301 0.083 Uiso 1 1 calc R . .
C34 C 0.6344(3) 0.1357(3) 0.1553(2) 0.0900(12) Uani 1 1 d . . .
H34 H 0.5953 0.1773 0.1223 0.108 Uiso 1 1 calc R . .
C35 C 0.6166(3) 0.0525(4) 0.13875(19) 0.0960(13) Uani 1 1 d . . .
H35 H 0.5644 0.0357 0.095 0.115 Uiso 1 1 calc R . .
C36 C 0.6739(3) -0.0059(3) 0.1853(2) 0.0881(11) Uani 1 1 d . . .
H36 H 0.6622 -0.0641 0.1737 0.106 Uiso 1 1 calc R . .
C37 C 0.7480(3) 0.0168(2) 0.24856(18) 0.0729(9) Uani 1 1 d . . .
H37 H 0.7874 -0.0259 0.2801 0.087 Uiso 1 1 calc R . .
C38 C 0.8472(2) 0.1258(3) 0.33774(18) 0.1003(13) Uani 1 1 d . . .
H38A H 0.8268 0.1029 0.3777 0.15 Uiso 1 1 calc R . .
H38B H 0.8511 0.1876 0.3414 0.15 Uiso 1 1 calc R . .
H38C H 0.9164 0.1033 0.3401 0.15 Uiso 1 1 calc R . .
B B 0.30930(17) 0.32468(14) 0.11173(11) 0.0238(5) Uani 1 1 d . . .
H1B H 0.3325 0.3689 0.0836 0.029 Uiso 1 1 calc R . .
N1 N 0.19582(12) 0.34572(10) 0.10914(8) 0.0246(4) Uani 1 1 d . A .
N2 N 0.13913(12) 0.29612(10) 0.14060(8) 0.0255(4) Uani 1 1 d . . .
N3 N 0.31175(12) 0.23816(10) 0.07556(8) 0.0226(3) Uani 1 1 d . A .
N4 N 0.26920(12) 0.16596(10) 0.09326(8) 0.0246(4) Uani 1 1 d . . .
N5 N 0.38715(12) 0.32502(9) 0.18958(8) 0.0221(3) Uani 1 1 d . A .
N6 N 0.38103(12) 0.26789(9) 0.24053(8) 0.0229(3) Uani 1 1 d . . .
O1 O 0.03066(10) 0.14524(8) 0.16444(7) 0.0297(3) Uani 1 1 d D . .
O2 O 0.23010(11) 0.02111(9) 0.17282(7) 0.0343(3) Uani 1 1 d D . .
O3 O 0.39618(10) 0.10440(8) 0.29034(7) 0.0293(3) Uani 1 1 d . . .
O4 O 0.19086(11) 0.17417(10) 0.31042(7) 0.0384(4) Uani 1 1 d . . .
Ca Ca 0.22815(3) 0.16834(2) 0.210337(19) 0.02143(11) Uani 1 1 d . A .
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'
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'
Ca Ca 0.2262 0.3064 '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
N2 C1 C2 110.03(18) . . ?
N2 C1 C4 121.89(17) . . ?
C2 C1 C4 128.04(17) . . ?
C3 C2 C1 105.28(17) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
N1 C3 C2 108.70(18) . . ?
N1 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C7 C4 C1 109.0(2) . . ?
C7 C4 C6 110.8(2) . . ?
C1 C4 C6 107.0(2) . . ?
C1 C4 C7A 116.4(2) . . ?
C1 C4 C5A 112.4(3) . . ?
C7A C4 C5A 105.4(3) . . ?
C7 C4 C5 113.9(2) . . ?
C1 C4 C5 106.80(19) . . ?
C6 C4 C5 109.0(3) . . ?
C1 C4 C6A 111.1(2) . . ?
C7A C4 C6A 103.9(3) . . ?
C5A C4 C6A 106.9(3) . . ?
C4 C5 H1C5 109.5 . . ?
C4 C5 H2C5 109.5 . . ?
C4 C5 H3C5 109.5 . . ?
C4 C6 H1C6 109.5 . . ?
C4 C6 H2C6 109.5 . . ?
C4 C6 H3C6 109.5 . . ?
O1 C7 C4 115.2(2) . . ?
O1 C7 H1C7 108.5 . . ?
C4 C7 H1C7 108.5 . . ?
O1 C7 H2C7 108.5 . . ?
C4 C7 H2C7 108.5 . . ?
H1C7 C7 H2C7 107.5 . . ?
C4 C5A H4C5 109.5 . . ?
C4 C5A H5C5 109.5 . . ?
H4C5 C5A H5C5 109.5 . . ?
C4 C5A H6C5 109.5 . . ?
H4C5 C5A H6C5 109.5 . . ?
H5C5 C5A H6C5 109.5 . . ?
C4 C6A H4C6 109.5 . . ?
C4 C6A H5C6 109.5 . . ?
H4C6 C6A H5C6 109.5 . . ?
C4 C6A H6C6 109.5 . . ?
H4C6 C6A H6C6 109.5 . . ?
H5C6 C6A H6C6 109.5 . . ?
O1 C7A C4 111.3(3) . . ?
O1 C7A H3C7 109.4 . . ?
C4 C7A H3C7 109.4 . . ?
O1 C7A H4C7 109.4 . . ?
C4 C7A H4C7 109.4 . . ?
H3C7 C7A H4C7 108 . . ?
O1 C8 H1C8 109.5 . . ?
O1 C8 H2C8 109.5 . . ?
O1 C8 H3C8 109.5 . . ?
O1 C8 H4C8 109.5 . . ?
O1 C8 H5C8 109.5 . . ?
H4C8 C8 H5C8 109.5 . . ?
O1 C8 H6C8 109.5 . . ?
H4C8 C8 H6C8 109.5 . . ?
H5C8 C8 H6C8 109.5 . . ?
N4 C9 C10 110.08(17) . . ?
N4 C9 C12 122.31(17) . . ?
C10 C9 C12 127.48(17) . . ?
C11 C10 C9 105.28(17) . . ?
C11 C10 H10 127.4 . . ?
C9 C10 H10 127.4 . . ?
N3 C11 C10 108.68(17) . . ?
N3 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C13 C12 C9 109.38(19) . . ?
C13 C12 C15 115.4(2) . . ?
C9 C12 C15 110.65(18) . . ?
C9 C12 C14A 113.7(3) . . ?
C9 C12 C13A 114.3(3) . . ?
C14A C12 C13A 109.3(4) . . ?
C13 C12 C14 109.4(2) . . ?
C9 C12 C14 105.56(18) . . ?
C15 C12 C14 106.0(2) . . ?
C9 C12 C15A 113.7(2) . . ?
C14A C12 C15A 103.8(3) . . ?
C13A C12 C15A 100.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
O2 C15 C12 111.4(2) . . ?
O2 C15 H15A 109.3 . . ?
C12 C15 H15A 109.3 . . ?
O2 C15 H15B 109.3 . . ?
C12 C15 H15B 109.3 . . ?
H15A C15 H15B 108 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
O2 C15A C12 107.2(3) . . ?
O2 C15A H15C 110.3 . . ?
C12 C15A H15C 110.3 . . ?
O2 C15A H15D 110.3 . . ?
C12 C15A H15D 110.3 . . ?
H15C C15A H15D 108.5 . . ?
O2 C16A H16D 109.5 . . ?
O2 C16A H16E 109.5 . . ?
O2 C16A H16F 109.5 . . ?
N6 C17 C18 109.98(16) . . ?
N6 C17 C20 123.70(17) . . ?
C18 C17 C20 126.31(17) . . ?
C19 C18 C17 105.40(17) . . ?
C19 C18 H18 127.3 . . ?
C17 C18 H18 127.3 . . ?
N5 C19 C18 108.45(17) . . ?
N5 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
C17 C20 C22 109.17(18) . . ?
C17 C20 C23 114.92(16) . . ?
C22 C20 C23 105.5(2) . . ?
C17 C20 C21 108.23(19) . . ?
C22 C20 C21 108.6(2) . . ?
C23 C20 C21 110.23(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C20 117.91(16) . . ?
O3 C23 H23A 107.8 . . ?
C20 C23 H23A 107.8 . . ?
O3 C23 H23B 107.8 . . ?
C20 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 C30 122.19(18) . . ?
O4 C25 C26 122.26(19) . . ?
C30 C25 C26 115.55(17) . . ?
C27 C26 C25 121.73(19) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 121.97(19) . . ?
C26 C27 H27 119 . . ?
C28 C27 H27 119 . . ?
C29 C28 C27 116.71(18) . . ?
C29 C28 C31 121.1(2) . . ?
C27 C28 C31 122.19(19) . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 121.84(19) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 116.5(3) . . ?
C33 C32 C38 122.2(4) . . ?
C37 C32 C38 121.3(3) . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 B N5 111.93(15) . . ?
N1 B N3 110.15(15) . . ?
N5 B N3 110.33(15) . . ?
N1 B H1B 108.1 . . ?
N5 B H1B 108.1 . . ?
N3 B H1B 108.1 . . ?
C3 N1 N2 109.87(16) . . ?
C3 N1 B 126.60(16) . . ?
N2 N1 B 123.14(15) . . ?
C1 N2 N1 106.11(15) . . ?
C1 N2 Ca 135.54(13) . . ?
N1 N2 Ca 118.13(11) . . ?
C11 N3 N4 109.68(15) . . ?
C11 N3 B 126.97(16) . . ?
N4 N3 B 123.33(14) . . ?
C9 N4 N3 106.26(15) . . ?
C9 N4 Ca 135.14(12) . . ?
N3 N4 Ca 116.65(10) . . ?
C19 N5 N6 109.98(15) . . ?
C19 N5 B 126.83(16) . . ?
N6 N5 B 122.47(14) . . ?
C17 N6 N5 106.18(14) . . ?
C17 N6 Ca 134.75(12) . . ?
N5 N6 Ca 118.95(10) . . ?
C8 O1 C7A 101.7(2) . . ?
C8 O1 C7 116.98(19) . . ?
C8 O1 Ca 110.89(12) . . ?
C7A O1 Ca 106.44(19) . . ?
C7 O1 Ca 131.30(15) . . ?
C16 O2 C15A 86.9(3) . . ?
C16 O2 C15 115.1(2) . . ?
C15A O2 C15 60.8(2) . . ?
C15A O2 C16A 101.6(4) . . ?
C15 O2 C16A 132.3(3) . . ?
C16 O2 Ca 129.2(2) . . ?
C15A O2 Ca 137.4(2) . . ?
C15 O2 Ca 109.57(14) . . ?
C16A O2 Ca 111.1(3) . . ?
C24 O3 C23 113.92(16) . . ?
C24 O3 Ca 125.13(14) . . ?
C23 O3 Ca 112.26(11) . . ?
C25 O4 Ca 167.80(14) . . ?
O4 Ca O2 109.81(5) . . ?
O4 Ca N6 99.87(5) . . ?
O2 Ca N6 125.74(5) . . ?
O4 Ca O3 82.93(5) . . ?
O2 Ca O3 72.94(5) . . ?
N6 Ca O3 66.81(5) . . ?
O4 Ca N2 104.34(6) . . ?
O2 Ca N2 130.80(5) . . ?
N6 Ca N2 80.06(5) . . ?
O3 Ca N2 146.86(5) . . ?
O4 Ca O1 78.77(5) . . ?
O2 Ca O1 82.40(5) . . ?
N6 Ca O1 149.06(5) . . ?
O3 Ca O1 142.03(5) . . ?
N2 Ca O1 70.58(5) . . ?
O4 Ca N4 178.29(6) . . ?
O2 Ca N4 71.72(5) . . ?
N6 Ca N4 79.62(5) . . ?
O3 Ca N4 98.33(5) . . ?
N2 Ca N4 73.98(5) . . ?
O1 Ca N4 100.81(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.344(2) . ?
C1 C2 1.402(3) . ?
C1 C4 1.517(3) . ?
C2 C3 1.367(3) . ?
C2 H2 0.95 . ?
C3 N1 1.346(2) . ?
C3 H3 0.95 . ?
C4 C7 1.467(4) . ?
C4 C6 1.532(4) . ?
C4 C7A 1.536(4) . ?
C4 C5A 1.537(4) . ?
C4 C5 1.553(3) . ?
C4 C6A 1.582(4) . ?
C5 H1C5 0.98 . ?
C5 H2C5 0.98 . ?
C5 H3C5 0.98 . ?
C6 H1C6 0.98 . ?
C6 H2C6 0.98 . ?
C6 H3C6 0.98 . ?
C7 O1 1.457(3) . ?
C7 H1C7 0.99 . ?
C7 H2C7 0.99 . ?
C5A H4C5 0.98 . ?
C5A H5C5 0.98 . ?
C5A H6C5 0.98 . ?
C6A H4C6 0.98 . ?
C6A H5C6 0.98 . ?
C6A H6C6 0.98 . ?
C7A O1 1.454(4) . ?
C7A H3C7 0.99 . ?
C7A H4C7 0.99 . ?
C8 O1 1.422(3) . ?
C8 H1C8 0.98 . ?
C8 H2C8 0.98 . ?
C8 H3C8 0.98 . ?
C8 H4C8 0.98 . ?
C8 H5C8 0.98 . ?
C8 H6C8 0.98 . ?
C9 N4 1.341(2) . ?
C9 C10 1.397(3) . ?
C9 C12 1.515(3) . ?
C10 C11 1.370(3) . ?
C10 H10 0.95 . ?
C11 N3 1.343(2) . ?
C11 H11 0.95 . ?
C12 C13 1.499(3) . ?
C12 C15 1.516(3) . ?
C12 C14A 1.518(5) . ?
C12 C13A 1.545(5) . ?
C12 C14 1.558(3) . ?
C12 C15A 1.596(5) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 O2 1.489(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 O2 1.399(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C13A H13D 0.98 . ?
C13A H13E 0.98 . ?
C13A H13F 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?
C15A O2 1.488(4) . ?
C15A H15C 0.99 . ?
C15A H15D 0.99 . ?
C16A O2 1.500(5) . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C17 N6 1.343(2) . ?
C17 C18 1.401(3) . ?
C17 C20 1.518(3) . ?
C18 C19 1.369(3) . ?
C18 H18 0.95 . ?
C19 N5 1.346(2) . ?
C19 H19 0.95 . ?
C20 C22 1.527(3) . ?
C20 C23 1.533(3) . ?
C20 C21 1.542(3) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 O3 1.426(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 O3 1.419(3) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 O4 1.310(2) . ?
C25 C30 1.404(3) . ?
C25 C26 1.404(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.95 . ?
C27 C28 1.384(3) . ?
C27 H27 0.95 . ?
C28 C29 1.382(3) . ?
C28 C31 1.509(3) . ?
C29 C30 1.378(3) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.389(4) . ?
C32 C37 1.394(5) . ?
C32 C38 1.482(4) . ?
C33 C34 1.378(5) . ?
C33 H33 0.95 . ?
C34 C35 1.360(6) . ?
C34 H34 0.95 . ?
C35 C36 1.348(5) . ?
C35 H35 0.95 . ?
C36 C37 1.358(5) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
B N1 1.540(3) . ?
B N5 1.540(3) . ?
B N3 1.547(3) . ?
B H1B 1 . ?
N1 N2 1.370(2) . ?
N2 Ca 2.5129(16) . ?
N3 N4 1.371(2) . ?
N4 Ca 2.5264(16) . ?
N5 N6 1.369(2) . ?
N6 Ca 2.4966(15) . ?
O1 Ca 2.5263(13) . ?
O2 Ca 2.4465(14) . ?
O3 Ca 2.4979(13) . ?
O4 Ca 2.1768(14) . ?
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
N2 C1 C2 C3 0.3(2) . . . . ?
C4 C1 C2 C3 -177.61(19) . . . . ?
C1 C2 C3 N1 0.1(2) . . . . ?
N2 C1 C4 C7 -53.5(3) . . . . ?
C2 C1 C4 C7 124.1(2) . . . . ?
N2 C1 C4 C6 -173.4(2) . . . . ?
C2 C1 C4 C6 4.3(3) . . . . ?
N2 C1 C4 C7A 5.3(3) . . . . ?
C2 C1 C4 C7A -177.0(2) . . . . ?
N2 C1 C4 C5A 127.0(3) . . . . ?
C2 C1 C4 C5A -55.3(3) . . . . ?
N2 C1 C4 C5 70.0(3) . . . . ?
C2 C1 C4 C5 -112.4(2) . . . . ?
N2 C1 C4 C6A -113.3(3) . . . . ?
C2 C1 C4 C6A 64.4(3) . . . . ?
C1 C4 C7 O1 71.5(3) . . . . ?
C6 C4 C7 O1 -171.0(3) . . . . ?
C7A C4 C7 O1 -37.8(3) . . . . ?
C5A C4 C7 O1 -109.2(4) . . . . ?
C5 C4 C7 O1 -47.6(3) . . . . ?
C6A C4 C7 O1 174.6(4) . . . . ?
C7 C4 C7A O1 36.6(2) . . . . ?
C1 C4 C7A O1 -58.8(3) . . . . ?
C6 C4 C7A O1 119.4(4) . . . . ?
C5A C4 C7A O1 175.9(3) . . . . ?
C5 C4 C7A O1 -153.8(4) . . . . ?
C6A C4 C7A O1 63.7(4) . . . . ?
N4 C9 C10 C11 -1.0(2) . . . . ?
C12 C9 C10 C11 174.84(18) . . . . ?
C9 C10 C11 N3 0.5(2) . . . . ?
N4 C9 C12 C13 -121.0(2) . . . . ?
C10 C9 C12 C13 63.5(3) . . . . ?
N4 C9 C12 C15 7.1(3) . . . . ?
C10 C9 C12 C15 -168.3(2) . . . . ?
N4 C9 C12 C14A 62.6(3) . . . . ?
C10 C9 C12 C14A -112.8(3) . . . . ?
N4 C9 C12 C13A -170.8(3) . . . . ?
C10 C9 C12 C13A 13.7(4) . . . . ?
N4 C9 C12 C14 121.3(2) . . . . ?
C10 C9 C12 C14 -54.1(3) . . . . ?
N4 C9 C12 C15A -55.8(3) . . . . ?
C10 C9 C12 C15A 128.8(3) . . . . ?
C13 C12 C15 O2 55.9(3) . . . . ?
C9 C12 C15 O2 -68.9(2) . . . . ?
C14A C12 C15 O2 -173.2(4) . . . . ?
C13A C12 C15 O2 108.4(4) . . . . ?
C14 C12 C15 O2 177.1(2) . . . . ?
C15A C12 C15 O2 36.8(3) . . . . ?
C13 C12 C15A O2 164.1(4) . . . . ?
C9 C12 C15A O2 64.5(4) . . . . ?
C15 C12 C15A O2 -35.8(2) . . . . ?
C14A C12 C15A O2 -59.5(4) . . . . ?
C13A C12 C15A O2 -172.7(4) . . . . ?
C14 C12 C15A O2 -111.1(4) . . . . ?
N6 C17 C18 C19 -0.6(2) . . . . ?
C20 C17 C18 C19 -179.93(19) . . . . ?
C17 C18 C19 N5 0.3(2) . . . . ?
N6 C17 C20 C22 -99.2(3) . . . . ?
C18 C17 C20 C22 80.0(3) . . . . ?
N6 C17 C20 C23 19.0(3) . . . . ?
C18 C17 C20 C23 -161.71(19) . . . . ?
N6 C17 C20 C21 142.7(2) . . . . ?
C18 C17 C20 C21 -38.0(3) . . . . ?
C17 C20 C23 O3 26.6(3) . . . . ?
C22 C20 C23 O3 146.9(2) . . . . ?
C21 C20 C23 O3 -96.1(2) . . . . ?
O4 C25 C26 C27 -178.96(18) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 C31 178.04(19) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C31 C28 C29 C30 -178.1(2) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
O4 C25 C30 C29 178.89(19) . . . . ?
C26 C25 C30 C29 -1.5(3) . . . . ?
C37 C32 C33 C34 0.3(4) . . . . ?
C38 C32 C33 C34 -179.5(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C33 C32 C37 C36 -0.9(4) . . . . ?
C38 C32 C37 C36 178.9(3) . . . . ?
C2 C3 N1 N2 -0.4(2) . . . . ?
C2 C3 N1 B 172.58(17) . . . . ?
N5 B N1 C3 124.87(19) . . . . ?
N3 B N1 C3 -112.0(2) . . . . ?
N5 B N1 N2 -63.1(2) . . . . ?
N3 B N1 N2 60.1(2) . . . . ?
C2 C1 N2 N1 -0.5(2) . . . . ?
C4 C1 N2 N1 177.55(16) . . . . ?
C2 C1 N2 Ca -174.80(14) . . . . ?
C4 C1 N2 Ca 3.3(3) . . . . ?
C3 N1 N2 C1 0.5(2) . . . . ?
B N1 N2 C1 -172.71(16) . . . . ?
C3 N1 N2 Ca 176.01(12) . . . . ?
B N1 N2 Ca 2.8(2) . . . . ?
C10 C11 N3 N4 0.1(2) . . . . ?
C10 C11 N3 B -178.23(17) . . . . ?
N1 B N3 C11 126.60(19) . . . . ?
N5 B N3 C11 -109.3(2) . . . . ?
N1 B N3 N4 -51.6(2) . . . . ?
N5 B N3 N4 72.5(2) . . . . ?
C10 C9 N4 N3 1.1(2) . . . . ?
C12 C9 N4 N3 -175.01(15) . . . . ?
C10 C9 N4 Ca -161.70(13) . . . . ?
C12 C9 N4 Ca 22.2(3) . . . . ?
C11 N3 N4 C9 -0.8(2) . . . . ?
B N3 N4 C9 177.65(16) . . . . ?
C11 N3 N4 Ca 165.74(12) . . . . ?
B N3 N4 Ca -15.8(2) . . . . ?
C18 C19 N5 N6 0.0(2) . . . . ?
C18 C19 N5 B -170.35(17) . . . . ?
N1 B N5 C19 -125.45(19) . . . . ?
N3 B N5 C19 111.5(2) . . . . ?
N1 B N5 N6 65.3(2) . . . . ?
N3 B N5 N6 -57.7(2) . . . . ?
C18 C17 N6 N5 0.6(2) . . . . ?
C20 C17 N6 N5 179.95(17) . . . . ?
C18 C17 N6 Ca 176.43(13) . . . . ?
C20 C17 N6 Ca -4.2(3) . . . . ?
C19 N5 N6 C17 -0.4(2) . . . . ?
B N5 N6 C17 170.48(16) . . . . ?
C19 N5 N6 Ca -176.99(11) . . . . ?
B N5 N6 Ca -6.1(2) . . . . ?
C4 C7A O1 C8 -150.6(3) . . . . ?
C4 C7A O1 C7 -35.9(2) . . . . ?
C4 C7A O1 Ca 93.2(3) . . . . ?
C4 C7 O1 C8 125.4(3) . . . . ?
C4 C7 O1 C7A 39.2(3) . . . . ?
C4 C7 O1 Ca -43.1(4) . . . . ?
C12 C15A O2 C16 156.4(4) . . . . ?
C12 C15A O2 C15 35.3(2) . . . . ?
C12 C15A O2 C16A 167.5(4) . . . . ?
C12 C15A O2 Ca -52.4(5) . . . . ?
C12 C15 O2 C16 -109.3(3) . . . . ?
C12 C15 O2 C15A -38.6(3) . . . . ?
C12 C15 O2 C16A -117.3(4) . . . . ?
C12 C15 O2 Ca 95.6(2) . . . . ?
C20 C23 O3 C24 67.9(2) . . . . ?
C20 C23 O3 Ca -81.63(18) . . . . ?
C30 C25 O4 Ca 25.6(7) . . . . ?
C26 C25 O4 Ca -154.0(5) . . . . ?
C25 O4 Ca O2 -11.5(6) . . . . ?
C25 O4 Ca N6 -145.4(6) . . . . ?
C25 O4 Ca O3 -80.5(6) . . . . ?
C25 O4 Ca N2 132.5(6) . . . . ?
C25 O4 Ca O1 66.1(6) . . . . ?
C16 O2 Ca O4 -18.3(3) . . . . ?
C15A O2 Ca O4 -159.9(3) . . . . ?
C15 O2 Ca O4 132.32(14) . . . . ?
C16A O2 Ca O4 -22.2(3) . . . . ?
C16 O2 Ca N6 100.7(2) . . . . ?
C15A O2 Ca N6 -41.0(3) . . . . ?
C15 O2 Ca N6 -108.76(14) . . . . ?
C16A O2 Ca N6 96.7(3) . . . . ?
C16 O2 Ca O3 57.4(2) . . . . ?
C15A O2 Ca O3 -84.2(3) . . . . ?
C15 O2 Ca O3 -152.01(14) . . . . ?
C16A O2 Ca O3 53.5(3) . . . . ?
C16 O2 Ca N2 -149.4(2) . . . . ?
C15A O2 Ca N2 68.9(3) . . . . ?
C15 O2 Ca N2 1.13(16) . . . . ?
C16A O2 Ca N2 -153.4(3) . . . . ?
C16 O2 Ca O1 -93.4(2) . . . . ?
C15A O2 Ca O1 125.0(3) . . . . ?
C15 O2 Ca O1 57.20(14) . . . . ?
C16A O2 Ca O1 -97.3(3) . . . . ?
C16 O2 Ca N4 162.5(3) . . . . ?
C15A O2 Ca N4 20.9(3) . . . . ?
C15 O2 Ca N4 -46.88(14) . . . . ?
C16A O2 Ca N4 158.6(3) . . . . ?
C17 N6 Ca O4 47.50(18) . . . . ?
N5 N6 Ca O4 -137.08(12) . . . . ?
C17 N6 Ca O2 -75.80(18) . . . . ?
N5 N6 Ca O2 99.62(12) . . . . ?
C17 N6 Ca O3 -30.35(16) . . . . ?
N5 N6 Ca O3 145.07(13) . . . . ?
C17 N6 Ca N2 150.49(18) . . . . ?
N5 N6 Ca N2 -34.09(12) . . . . ?
C17 N6 Ca O1 132.09(16) . . . . ?
N5 N6 Ca O1 -52.49(17) . . . . ?
C17 N6 Ca N4 -134.16(18) . . . . ?
N5 N6 Ca N4 41.26(12) . . . . ?
C24 O3 Ca O4 175.95(18) . . . . ?
C23 O3 Ca O4 -38.60(12) . . . . ?
C24 O3 Ca O2 62.67(17) . . . . ?
C23 O3 Ca O2 -151.88(12) . . . . ?
C24 O3 Ca N6 -80.10(17) . . . . ?
C23 O3 Ca N6 65.35(12) . . . . ?
C24 O3 Ca N2 -78.59(19) . . . . ?
C23 O3 Ca N2 66.86(15) . . . . ?
C24 O3 Ca O1 114.50(18) . . . . ?
C23 O3 Ca O1 -100.05(13) . . . . ?
C24 O3 Ca N4 -5.21(18) . . . . ?
C23 O3 Ca N4 140.23(12) . . . . ?
C1 N2 Ca O4 -52.78(18) . . . . ?
N1 N2 Ca O4 133.43(12) . . . . ?
C1 N2 Ca O2 80.26(19) . . . . ?
N1 N2 Ca O2 -93.53(13) . . . . ?
C1 N2 Ca N6 -150.53(18) . . . . ?
N1 N2 Ca N6 35.68(12) . . . . ?
C1 N2 Ca O3 -151.94(16) . . . . ?
N1 N2 Ca O3 34.27(17) . . . . ?
C1 N2 Ca O1 19.56(17) . . . . ?
N1 N2 Ca O1 -154.22(13) . . . . ?
C1 N2 Ca N4 127.51(18) . . . . ?
N1 N2 Ca N4 -46.28(12) . . . . ?
C8 O1 Ca O4 -58.60(15) . . . . ?
C7A O1 Ca O4 51.24(19) . . . . ?
C7 O1 Ca O4 110.5(2) . . . . ?
C8 O1 Ca O2 53.43(15) . . . . ?
C7A O1 Ca O2 163.27(19) . . . . ?
C7 O1 Ca O2 -137.5(2) . . . . ?
C8 O1 Ca N6 -149.10(15) . . . . ?
C7A O1 Ca N6 -39.3(2) . . . . ?
C7 O1 Ca N6 20.0(3) . . . . ?
C8 O1 Ca O3 4.12(18) . . . . ?
C7A O1 Ca O3 113.96(19) . . . . ?
C7 O1 Ca O3 173.2(2) . . . . ?
C8 O1 Ca N2 -168.34(15) . . . . ?
C7A O1 Ca N2 -58.49(19) . . . . ?
C7 O1 Ca N2 0.7(2) . . . . ?
C8 O1 Ca N4 123.09(15) . . . . ?
C7A O1 Ca N4 -127.07(19) . . . . ?
C7 O1 Ca N4 -67.8(2) . . . . ?
C9 N4 Ca O2 -1.75(17) . . . . ?
N3 N4 Ca O2 -163.26(13) . . . . ?
C9 N4 Ca N6 131.56(18) . . . . ?
N3 N4 Ca N6 -29.95(12) . . . . ?
C9 N4 Ca O3 67.11(17) . . . . ?
N3 N4 Ca O3 -94.40(12) . . . . ?
C9 N4 Ca N2 -145.91(18) . . . . ?
N3 N4 Ca N2 52.58(12) . . . . ?
C9 N4 Ca O1 -79.93(17) . . . . ?
N3 N4 Ca O1 118.56(12) . . . . ?
