#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:49:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178669 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/80/4078011.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_4078011
loop_
_publ_author_name
'Michel, Olaf'
'Dietrich, H. Martin'
'Litlabø, Rannveig'
'Törnroos, Karl W.'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Tris(pyrazolyl)borate Complexes of the Alkaline-Earth Metals:
 Alkylaluminate Precursors and Schlenk-Type Rearrangements
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3119
_journal_paper_doi               10.1021/om300032c
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C60 H56 B2 Ca N12'
_chemical_formula_sum            'C60 H56 B2 Ca N12'
_chemical_formula_weight         1006.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6952(10)
_cell_length_b                   13.6002(7)
_cell_length_c                   20.7781(11)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.17
_cell_volume                     5236.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'TXS Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28902
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/1, G.M Sheldrick, University of 
Gẗtingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular prism'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_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)+(0.0345P)²+4.6510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                4119
_reflns_number_total             4800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300032c_si_001.cif
_cod_data_source_block           Compound8
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4078011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ca1 Ca 0.0000 0.15050(3) 0.2500 0.02753(11) Uani 1 2 d S
N1 N 0.07373(6) 0.03716(9) 0.19036(6) 0.0294(3) Uani 1 1 d .
C1 C 0.09745(8) -0.00199(12) 0.09048(8) 0.0361(4) Uani 1 1 d .
B1 B 0.06588(10) 0.18029(14) 0.10960(10) 0.0386(4) Uani 1 1 d .
H1B H 0.0859(9) 0.1917(12) 0.0634(8) 0.037(4) Uiso 1 1 d .
N2 N 0.07867(6) 0.07146(9) 0.12888(6) 0.0327(3) Uani 1 1 d .
C2 C 0.10590(8) -0.08558(12) 0.12775(8) 0.0346(3) Uani 1 1 d .
H2 H 0.1193 -0.1490 0.1143 0.041 Uiso 1 1 calc R
N3 N 0.10840(7) 0.24840(10) 0.15959(8) 0.0434(4) Uani 1 1 d .
C3 C 0.09090(7) -0.05886(10) 0.18947(7) 0.0276(3) Uani 1 1 d .
N4 N 0.08473(7) 0.27784(10) 0.21659(7) 0.0408(3) Uani 1 1 d .
C4 C 0.09176(7) -0.12261(10) 0.24675(7) 0.0266(3) Uani 1 1 d .
N5 N -0.01610(7) 0.20277(9) 0.09862(6) 0.0349(3) Uani 1 1 d .
C5 C 0.09078(7) -0.08520(11) 0.30890(7) 0.0306(3) Uani 1 1 d .
H5 H 0.0911 -0.0161 0.3155 0.037 Uiso 1 1 calc R
N6 N -0.06385(6) 0.16346(9) 0.13700(6) 0.0305(3) Uani 1 1 d .
C6 C 0.08941(9) -0.14751(12) 0.36116(8) 0.0378(4) Uani 1 1 d .
H6 H 0.0878 -0.1209 0.4032 0.045 Uiso 1 1 calc R
C7 C 0.09037(9) -0.24845(12) 0.35276(8) 0.0406(4) Uani 1 1 d .
H7 H 0.0894 -0.2911 0.3888 0.049 Uiso 1 1 calc R
C8 C 0.09280(9) -0.28658(12) 0.29169(8) 0.0390(4) Uani 1 1 d .
H8 H 0.0942 -0.3558 0.2857 0.047 Uiso 1 1 calc R
C9 C 0.09317(8) -0.22454(11) 0.23904(7) 0.0332(3) Uani 1 1 d .
H9 H 0.0944 -0.2516 0.1971 0.040 Uiso 1 1 calc R
C10 C 0.10549(11) 0.01251(14) 0.02049(8) 0.0501(5) Uani 1 1 d .
H10A H 0.1437 0.0607 0.0168 0.075 Uiso 1 1 calc R
H10B H 0.0599 0.0365 -0.0029 0.075 Uiso 1 1 calc R
H10C H 0.1182 -0.0502 0.0017 0.075 Uiso 1 1 calc R
C11 C 0.13739(9) 0.33623(12) 0.24650(11) 0.0496(5) Uani 1 1 d .
C12 C 0.19446(9) 0.34125(14) 0.20938(13) 0.0644(7) Uani 1 1 d .
H12 H 0.2384 0.3764 0.2199 0.077 Uiso 1 1 calc R
C13 C 0.17493(9) 0.28603(13) 0.15529(12) 0.0589(6) Uani 1 1 d .
C14 C 0.21475(11) 0.26886(18) 0.09838(15) 0.0854(9) Uani 1 1 d .
H13A H 0.2241 0.1984 0.0943 0.128 Uiso 1 1 calc R
H13B H 0.2607 0.3046 0.1048 0.128 Uiso 1 1 calc R
H13C H 0.1856 0.2924 0.0587 0.128 Uiso 1 1 calc R
C15 C 0.13175(10) 0.38892(12) 0.30734(11) 0.0546(5) Uani 1 1 d .
C16 C 0.06586(11) 0.41214(12) 0.32831(10) 0.0539(5) Uani 1 1 d .
H16 H 0.0224 0.3893 0.3041 0.065 Uiso 1 1 calc R
C17 C 0.06264(13) 0.46762(13) 0.38351(11) 0.0656(6) Uani 1 1 d .
H17 H 0.0173 0.4833 0.3968 0.079 Uiso 1 1 calc R
C18 C 0.12639(17) 0.50057(15) 0.41967(12) 0.0811(9) Uani 1 1 d .
H18 H 0.1246 0.5392 0.4575 0.097 Uiso 1 1 calc R
C19 C 0.19184(16) 0.47690(18) 0.40026(14) 0.0870(10) Uani 1 1 d .
H19 H 0.2353 0.4984 0.4252 0.104 Uiso 1 1 calc R
C20 C 0.19486(12) 0.42235(16) 0.34502(13) 0.0722(7) Uani 1 1 d .
H20 H 0.2405 0.4070 0.3321 0.087 Uiso 1 1 calc R
C21 C -0.12978(8) 0.17958(11) 0.10462(7) 0.0301(3) Uani 1 1 d .
C22 C -0.12480(8) 0.23015(12) 0.04696(8) 0.0374(4) Uani 1 1 d .
H22 H -0.1636 0.2511 0.0158 0.045 Uiso 1 1 calc R
C23 C -0.05261(9) 0.24347(12) 0.04445(8) 0.0389(4) Uani 1 1 d .
C24 C -0.01603(10) 0.29156(16) -0.00715(10) 0.0564(5) Uani 1 1 d .
H24A H 0.0183 0.3409 0.0127 0.085 Uiso 1 1 calc R
H24B H -0.0522 0.3235 -0.0387 0.085 Uiso 1 1 calc R
H24C H 0.0098 0.2418 -0.0292 0.085 Uiso 1 1 calc R
C25 C -0.19675(7) 0.14172(10) 0.12648(7) 0.0297(3) Uani 1 1 d .
C26 C -0.20528(8) 0.13010(11) 0.19139(7) 0.0308(3) Uani 1 1 d .
H26 H -0.1665 0.1461 0.2240 0.037 Uiso 1 1 calc R
C27 C -0.26951(8) 0.09549(11) 0.20922(8) 0.0362(4) Uani 1 1 d .
H27 H -0.2747 0.0889 0.2539 0.043 Uiso 1 1 calc R
C28 C -0.32622(8) 0.07035(12) 0.16223(9) 0.0395(4) Uani 1 1 d .
H28 H -0.3704 0.0470 0.1745 0.047 Uiso 1 1 calc R
C29 C -0.31793(8) 0.07963(13) 0.09760(9) 0.0420(4) Uani 1 1 d .
H29 H -0.3563 0.0615 0.0652 0.050 Uiso 1 1 calc R
C30 C -0.25409(8) 0.11516(12) 0.07957(8) 0.0374(4) Uani 1 1 d .
H30 H -0.2492 0.1215 0.0348 0.045 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'
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
N6 Ca1 N6 171.90(6) 2 .
N6 Ca1 N1 78.69(4) 2 2
N6 Ca1 N1 106.45(4) . 2
N6 Ca1 N1 106.45(4) 2 .
N6 Ca1 N1 78.69(4) . .
N1 Ca1 N1 103.96(5) 2 .
N6 Ca1 N4 88.32(4) 2 .
N6 Ca1 N4 86.09(4) . .
N1 Ca1 N4 166.52(4) 2 .
N1 Ca1 N4 83.04(4) . .
N6 Ca1 N4 86.09(4) 2 2
N6 Ca1 N4 88.32(4) . 2
N1 Ca1 N4 83.04(4) 2 2
N1 Ca1 N4 166.52(4) . 2
N4 Ca1 N4 92.58(7) . 2
C3 N1 N2 105.74(12) . .
C3 N1 Ca1 138.81(9) . .
N2 N1 Ca1 111.11(8) . .
N2 C1 C2 107.35(13) . .
N2 C1 C10 122.92(15) . .
C2 C1 C10 129.72(15) . .
N3 B1 N2 110.79(14) . .
N3 B1 N5 113.24(14) . .
N2 B1 N5 110.09(13) . .
C1 N2 N1 110.60(12) . .
C1 N2 B1 126.73(13) . .
N1 N2 B1 122.65(13) . .
C1 C2 C3 106.28(14) . .
C13 N3 N4 110.36(16) . .
C13 N3 B1 125.46(17) . .
N4 N3 B1 124.15(12) . .
N1 C3 C2 110.02(13) . .
N1 C3 C4 122.56(13) . .
C2 C3 C4 127.41(13) . .
C11 N4 N3 105.61(14) . .
C11 N4 Ca1 136.69(13) . .
N3 N4 Ca1 108.91(9) . .
C5 C4 C9 118.21(13) . .
C5 C4 C3 122.40(13) . .
C9 C4 C3 119.39(13) . .
C23 N5 N6 110.17(12) . .
C23 N5 B1 125.63(13) . .
N6 N5 B1 122.74(12) . .
C6 C5 C4 120.66(14) . .
C21 N6 N5 105.56(12) . .
C21 N6 Ca1 140.96(10) . .
N5 N6 Ca1 107.78(9) . .
C5 C6 C7 120.51(15) . .
C8 C7 C6 119.49(15) . .
C7 C8 C9 120.24(15) . .
C8 C9 C4 120.87(14) . .
N4 C11 C12 109.73(19) . .
N4 C11 C15 123.50(17) . .
C12 C11 C15 126.71(17) . .
C13 C12 C11 106.73(16) . .
N3 C13 C12 107.54(19) . .
N3 C13 C14 123.3(2) . .
C12 C13 C14 129.16(18) . .
C16 C15 C20 117.7(2) . .
C16 C15 C11 123.06(15) . .
C20 C15 C11 119.2(2) . .
C17 C16 C15 121.33(18) . .
C16 C17 C18 119.6(3) . .
C19 C18 C17 119.7(3) . .
C20 C19 C18 120.5(2) . .
C19 C20 C15 121.1(3) . .
N6 C21 C22 110.49(13) . .
N6 C21 C25 123.20(13) . .
C22 C21 C25 126.19(13) . .
C23 C22 C21 106.01(13) . .
N5 C23 C22 107.76(13) . .
N5 C23 C24 123.09(15) . .
C22 C23 C24 129.14(15) . .
C26 C25 C30 118.17(14) . .
C26 C25 C21 123.28(13) . .
C30 C25 C21 118.55(14) . .
C27 C26 C25 120.91(14) . .
C26 C27 C28 120.33(15) . .
C29 C28 C27 119.33(15) . .
C28 C29 C30 120.52(15) . .
C29 C30 C25 120.71(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N6 2.4954(13) 2
Ca1 N6 2.4954(13) .
Ca1 N1 2.5027(12) 2
Ca1 N1 2.5027(12) .
Ca1 N4 2.5063(13) .
Ca1 N4 2.5064(13) 2
N1 C3 1.3455(18) .
N1 N2 1.3746(17) .
C1 N2 1.353(2) .
C1 C2 1.373(2) .
C1 C10 1.495(2) .
B1 N3 1.533(3) .
B1 N2 1.544(2) .
B1 N5 1.550(2) .
C2 C3 1.397(2) .
N3 C13 1.359(2) .
N3 N4 1.377(2) .
C3 C4 1.471(2) .
N4 C11 1.351(2) .
C4 C5 1.390(2) .
C4 C9 1.396(2) .
N5 C23 1.355(2) .
N5 N6 1.3810(17) .
C5 C6 1.380(2) .
N6 C21 1.3418(19) .
C6 C7 1.384(2) .
C7 C8 1.377(2) .
C8 C9 1.382(2) .
C11 C12 1.398(3) .
C11 C15 1.469(3) .
C12 C13 1.361(3) .
C13 C14 1.497(3) .
C15 C16 1.396(3) .
C15 C20 1.403(3) .
C16 C17 1.381(3) .
C17 C18 1.396(3) .
C18 C19 1.376(4) .
C19 C20 1.374(4) .
C21 C22 1.395(2) .
C21 C25 1.480(2) .
C22 C23 1.370(2) .
C23 C24 1.496(2) .
C25 C26 1.388(2) .
C25 C30 1.398(2) .
C26 C27 1.385(2) .
C27 C28 1.386(2) .
C28 C29 1.378(2) .
C29 C30 1.384(2) .
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
N6 Ca1 N1 C3 69.91(15) 2
N6 Ca1 N1 C3 -116.54(15) .
N1 Ca1 N1 C3 -12.19(13) 2
N4 Ca1 N1 C3 156.08(15) .
N4 Ca1 N1 C3 -132.27(19) 2
N6 Ca1 N1 N2 -138.10(9) 2
N6 Ca1 N1 N2 35.44(9) .
N1 Ca1 N1 N2 139.79(10) 2
N4 Ca1 N1 N2 -51.94(9) .
N4 Ca1 N1 N2 19.7(2) 2
C2 C1 N2 N1 -0.81(17) .
C10 C1 N2 N1 178.69(14) .
C2 C1 N2 B1 177.65(14) .
C10 C1 N2 B1 -2.8(2) .
C3 N1 N2 C1 0.87(15) .
Ca1 N1 N2 C1 -160.38(10) .
C3 N1 N2 B1 -177.66(13) .
Ca1 N1 N2 B1 21.08(15) .
N3 B1 N2 C1 -129.97(16) .
N5 B1 N2 C1 103.99(17) .
N3 B1 N2 N1 48.31(18) .
N5 B1 N2 N1 -77.72(18) .
N2 C1 C2 C3 0.41(17) .
C10 C1 C2 C3 -179.04(16) .
N2 B1 N3 C13 94.56(18) .
N5 B1 N3 C13 -141.18(16) .
N2 B1 N3 N4 -83.52(17) .
N5 B1 N3 N4 40.7(2) .
N2 N1 C3 C2 -0.59(15) .
Ca1 N1 C3 C2 152.32(12) .
N2 N1 C3 C4 -179.86(12) .
Ca1 N1 C3 C4 -26.9(2) .
C1 C2 C3 N1 0.12(17) .
C1 C2 C3 C4 179.34(13) .
C13 N3 N4 C11 1.40(17) .
B1 N3 N4 C11 179.73(14) .
C13 N3 N4 Ca1 -152.02(11) .
B1 N3 N4 Ca1 26.31(16) .
N6 Ca1 N4 C11 -5.89(17) 2
N6 Ca1 N4 C11 168.26(17) .
N1 Ca1 N4 C11 9.5(3) 2
N1 Ca1 N4 C11 -112.68(17) .
N4 Ca1 N4 C11 80.12(17) 2
N6 Ca1 N4 N3 135.19(9) 2
N6 Ca1 N4 N3 -50.67(9) .
N1 Ca1 N4 N3 150.61(16) 2
N1 Ca1 N4 N3 28.40(9) .
N4 Ca1 N4 N3 -138.80(11) 2
N1 C3 C4 C5 -14.6(2) .
C2 C3 C4 C5 166.27(14) .
N1 C3 C4 C9 165.01(13) .
C2 C3 C4 C9 -14.1(2) .
N3 B1 N5 C23 109.17(18) .
N2 B1 N5 C23 -126.20(16) .
N3 B1 N5 N6 -86.01(17) .
N2 B1 N5 N6 38.6(2) .
C9 C4 C5 C6 -1.6(2) .
C3 C4 C5 C6 178.01(13) .
C23 N5 N6 C21 1.02(17) .
B1 N5 N6 C21 -165.88(15) .
C23 N5 N6 Ca1 -158.36(11) .
B1 N5 N6 Ca1 34.73(17) .
N6 Ca1 N6 C21 -80.06(15) 2
N1 Ca1 N6 C21 48.47(16) 2
N1 Ca1 N6 C21 149.86(16) .
N4 Ca1 N6 C21 -126.47(16) .
N4 Ca1 N6 C21 -33.76(16) 2
N6 Ca1 N6 N5 67.37(8) 2
N1 Ca1 N6 N5 -164.11(8) 2
N1 Ca1 N6 N5 -62.72(9) .
N4 Ca1 N6 N5 20.95(9) .
N4 Ca1 N6 N5 113.66(9) 2
C4 C5 C6 C7 1.2(2) .
C5 C6 C7 C8 0.1(3) .
C6 C7 C8 C9 -1.0(3) .
C7 C8 C9 C4 0.6(2) .
C5 C4 C9 C8 0.7(2) .
C3 C4 C9 C8 -178.92(14) .
N3 N4 C11 C12 -1.54(17) .
Ca1 N4 C11 C12 140.35(15) .
N3 N4 C11 C15 175.77(14) .
Ca1 N4 C11 C15 -42.3(2) .
N4 C11 C12 C13 1.2(2) .
C15 C11 C12 C13 -176.06(16) .
N4 N3 C13 C12 -0.7(2) .
B1 N3 C13 C12 -179.01(15) .
N4 N3 C13 C14 -178.85(18) .
B1 N3 C13 C14 2.8(3) .
C11 C12 C13 N3 -0.3(2) .
C11 C12 C13 C14 177.7(2) .
N4 C11 C15 C16 -22.8(3) .
C12 C11 C15 C16 154.03(18) .
N4 C11 C15 C20 160.54(16) .
C12 C11 C15 C20 -22.6(3) .
C20 C15 C16 C17 1.2(3) .
C11 C15 C16 C17 -175.49(17) .
C15 C16 C17 C18 -0.7(3) .
C16 C17 C18 C19 -0.5(3) .
C17 C18 C19 C20 1.0(3) .
C18 C19 C20 C15 -0.4(3) .
C16 C15 C20 C19 -0.7(3) .
C11 C15 C20 C19 176.16(17) .
N5 N6 C21 C22 -1.18(17) .
Ca1 N6 C21 C22 146.67(13) .
N5 N6 C21 C25 174.97(13) .
Ca1 N6 C21 C25 -37.2(2) .
N6 C21 C22 C23 0.91(18) .
C25 C21 C22 C23 -175.10(15) .
N6 N5 C23 C22 -0.48(18) .
B1 N5 C23 C22 165.96(15) .
N6 N5 C23 C24 -179.55(16) .
B1 N5 C23 C24 -13.1(3) .
C21 C22 C23 N5 -0.24(19) .
C21 C22 C23 C24 178.75(18) .
N6 C21 C25 C26 32.4(2) .
C22 C21 C25 C26 -152.02(15) .
N6 C21 C25 C30 -146.76(15) .
C22 C21 C25 C30 28.8(2) .
C30 C25 C26 C27 -1.6(2) .
C21 C25 C26 C27 179.18(13) .
C25 C26 C27 C28 1.0(2) .
C26 C27 C28 C29 0.4(2) .
C27 C28 C29 C30 -1.0(2) .
C28 C29 C30 C25 0.4(2) .
C26 C25 C30 C29 0.9(2) .
C21 C25 C30 C29 -179.82(14) .
