#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325979.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_4325979
loop_
_publ_author_name
'Mark J. Saly'
'Jing Li'
'Mary Jane Heeg'
'Charles H. Winter'
_publ_section_title
;
 Efficient Hydride and Pyrazolyl Redistribution upon Thermolysis of a
 Calcium Complex Containing Dihydrobis(pyrazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7385
_journal_page_last               7387
_journal_paper_doi               10.1021/ic2012815
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C26 H44 B4 Ca2 N12 O2'
_chemical_formula_weight         680.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.260(2)
_cell_angle_beta                 102.222(2)
_cell_angle_gamma                105.636(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1854(6)
_cell_length_b                   12.8190(6)
_cell_length_c                   13.8733(7)
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     1862.33(16)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21912
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       'flat rhomboid'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0965P)²+0.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                4890
_reflns_number_total             8988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012815_si_002_2.cif
_cod_data_source_block           xkar
_cod_database_code               4325979
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
Ca1 Ca 0.59677(6) 0.24068(5) 0.10818(5) 0.0425(2) Uani 1 1 d . . .
N1 N 0.7725(3) 0.2012(3) 0.0510(2) 0.0572(8) Uani 1 1 d . . .
N2 N 0.8936(3) 0.2672(3) 0.0836(2) 0.0550(8) Uani 1 1 d . . .
C1 C 0.7803(4) 0.1207(4) -0.0075(3) 0.0682(11) Uani 1 1 d . . .
H1 H 0.7104 0.0626 -0.0406 0.082 Uiso 1 1 calc R . .
C2 C 0.9049(5) 0.1332(4) -0.0134(4) 0.0807(13) Uani 1 1 d . . .
H2 H 0.9358 0.0871 -0.0497 0.097 Uiso 1 1 calc R . .
C3 C 0.9725(4) 0.2261(4) 0.0443(3) 0.0708(12) Uani 1 1 d . . .
H3 H 1.0612 0.2572 0.0551 0.085 Uiso 1 1 calc R . .
N3 N 0.7244(3) 0.4224(3) 0.0827(2) 0.0615(9) Uani 1 1 d . . .
N4 N 0.8543(3) 0.4503(3) 0.1073(2) 0.0553(8) Uani 1 1 d . . .
C4 C 0.6960(4) 0.5136(4) 0.0585(3) 0.0710(12) Uani 1 1 d . . .
H4 H 0.6122 0.5186 0.0382 0.085 Uiso 1 1 calc R . .
C5 C 0.8027(4) 0.5992(4) 0.0668(3) 0.0705(12) Uani 1 1 d . . .
H5 H 0.8070 0.6714 0.0541 0.085 Uiso 1 1 calc R . .
C6 C 0.9001(4) 0.5564(3) 0.0972(3) 0.0637(11) Uani 1 1 d . . .
H6 H 0.9871 0.5949 0.1095 0.076 Uiso 1 1 calc R . .
N5 N 0.7706(3) 0.2988(2) 0.2586(2) 0.0513(7) Uani 1 1 d . . .
N6 N 0.8917(3) 0.3454(2) 0.2526(2) 0.0493(7) Uani 1 1 d . . .
C7 C 0.7734(4) 0.2914(3) 0.3541(3) 0.0580(10) Uani 1 1 d . . .
H7 H 0.7017 0.2614 0.3798 0.070 Uiso 1 1 calc R . .
C8 C 0.8965(4) 0.3339(4) 0.4105(3) 0.0713(12) Uani 1 1 d . . .
H8 H 0.9243 0.3391 0.4798 0.086 Uiso 1 1 calc R . .
C9 C 0.9681(4) 0.3662(3) 0.3440(3) 0.0636(11) Uani 1 1 d . . .
H9 H 1.0569 0.3980 0.3593 0.076 Uiso 1 1 calc R . .
B1 B 0.9259(4) 0.3716(4) 0.1530(3) 0.0543(11) Uani 1 1 d . . .
O1 O 0.4794(2) 0.3255(2) 0.19301(19) 0.0596(7) Uani 1 1 d . B .
C10 C 0.3453(4) 0.2867(4) 0.1860(3) 0.0757(12) Uani 1 1 d D . .
H10A H 0.3239 0.2150 0.2107 0.091 Uiso 1 1 calc R A 1
H10B H 0.2982 0.2802 0.1168 0.091 Uiso 1 1 calc R A 1
C11 C 0.3106(9) 0.3702(6) 0.2495(12) 0.106(4) Uiso 0.65(3) 1 d PD B 1
H11A H 0.2993 0.3440 0.3133 0.127 Uiso 0.65(3) 1 calc PR B 1
H11B H 0.2321 0.3855 0.2150 0.127 Uiso 0.65(3) 1 calc PR B 1
C11' C 0.3040(8) 0.3903(7) 0.2014(14) 0.070(6) Uiso 0.35(3) 1 d PD B 2
H11C H 0.2753 0.4169 0.1379 0.084 Uiso 0.35(3) 1 calc PR B 2
H11D H 0.2352 0.3766 0.2369 0.084 Uiso 0.35(3) 1 calc PR B 2
C12 C 0.4261(5) 0.4719(4) 0.2639(6) 0.142(3) Uani 1 1 d D . .
H12A H 0.4117 0.5212 0.2133 0.170 Uiso 1 1 calc R B 1
H12B H 0.4438 0.5113 0.3297 0.170 Uiso 1 1 calc R B 1
C13 C 0.5359(4) 0.4250(4) 0.2529(5) 0.1047(19) Uani 1 1 d D B .
H13A H 0.5957 0.4750 0.2216 0.126 Uiso 1 1 calc R . .
H13B H 0.5824 0.4134 0.3179 0.126 Uiso 1 1 calc R . .
B2 B 0.4203(5) 0.2251(5) -0.0685(3) 0.0603(12) Uani 1 1 d . . .
B3 B 0.5260(5) 0.0452(4) 0.1885(4) 0.0557(11) Uani 1 1 d . . .
Ca2 Ca 0.38299(7) 0.12911(6) -0.25962(5) 0.0458(2) Uani 1 1 d . . .
N7 N 0.5785(3) 0.2458(2) -0.2969(2) 0.0489(7) Uani 1 1 d . . .
N8 N 0.5743(3) 0.2812(2) -0.3887(2) 0.0478(7) Uani 1 1 d . . .
C14 C 0.6995(4) 0.2825(3) -0.2480(3) 0.0586(10) Uani 1 1 d . . .
H14 H 0.7300 0.2701 -0.1822 0.070 Uiso 1 1 calc R . .
C15 C 0.7753(4) 0.3413(3) -0.3053(3) 0.0667(11) Uani 1 1 d . . .
H15 H 0.8636 0.3754 -0.2877 0.080 Uiso 1 1 calc R . .
C16 C 0.6920(4) 0.3384(3) -0.3937(3) 0.0613(10) Uani 1 1 d . . .
H16 H 0.7138 0.3714 -0.4494 0.074 Uiso 1 1 calc R . .
N9 N 0.3553(3) 0.0643(2) -0.4332(2) 0.0528(7) Uani 1 1 d . . .
N10 N 0.3971(3) 0.1342(2) -0.49813(19) 0.0481(7) Uani 1 1 d . . .
C17 C 0.3174(4) -0.0340(3) -0.4832(3) 0.0622(10) Uani 1 1 d . . .
H17 H 0.2835 -0.0989 -0.4567 0.075 Uiso 1 1 calc R . .
C18 C 0.3338(4) -0.0289(4) -0.5782(3) 0.0700(12) Uani 1 1 d . . .
H18 H 0.3143 -0.0871 -0.6276 0.084 Uiso 1 1 calc R . .
C19 C 0.3841(4) 0.0778(4) -0.5851(3) 0.0600(10) Uani 1 1 d . . .
H19 H 0.4064 0.1079 -0.6418 0.072 Uiso 1 1 calc R . .
N11 N 0.3100(3) 0.2700(2) -0.3508(2) 0.0541(8) Uani 1 1 d . . .
N12 N 0.3525(3) 0.3025(2) -0.4326(2) 0.0514(7) Uani 1 1 d . . .
C20 C 0.2297(4) 0.3265(3) -0.3408(3) 0.0628(10) Uani 1 1 d . . .
H20 H 0.1861 0.3210 -0.2894 0.075 Uiso 1 1 calc R . .
C21 C 0.2173(4) 0.3943(4) -0.4145(3) 0.0717(12) Uani 1 1 d . . .
H21 H 0.1657 0.4417 -0.4237 0.086 Uiso 1 1 calc R . .
C22 C 0.2976(4) 0.3765(3) -0.4709(3) 0.0648(11) Uani 1 1 d . . .
H22 H 0.3118 0.4110 -0.5277 0.078 Uiso 1 1 calc R . .
B4 B 0.4508(4) 0.2566(3) -0.4686(3) 0.0507(10) Uani 1 1 d . . .
O2 O 0.1616(3) 0.0424(3) -0.2799(2) 0.0777(9) Uani 1 1 d . . .
C23 C 0.1094(7) -0.0234(7) -0.2130(6) 0.106(3) Uiso 0.703(7) 1 d PD C 1
H23A H 0.1161 0.0208 -0.1518 0.127 Uiso 0.703(7) 1 calc PR C 1
H23B H 0.1556 -0.0778 -0.1964 0.127 Uiso 0.703(7) 1 calc PR C 1
C24 C -0.0316(7) -0.0803(9) -0.2621(6) 0.120(3) Uiso 0.703(7) 1 d PD C 1
H24A H -0.0880 -0.0447 -0.2371 0.144 Uiso 0.703(7) 1 calc PR C 1
H24B H -0.0549 -0.1573 -0.2504 0.144 Uiso 0.703(7) 1 calc PR C 1
C25 C -0.0387(7) -0.0674(6) -0.3728(5) 0.100(3) Uiso 0.703(7) 1 d PD C 1
H25A H -0.0222 -0.1293 -0.4060 0.120 Uiso 0.703(7) 1 calc PR C 1
H25B H -0.1224 -0.0610 -0.4064 0.120 Uiso 0.703(7) 1 calc PR C 1
C26 C 0.0672(6) 0.0385(5) -0.3713(5) 0.084(2) Uiso 0.703(7) 1 d PD C 1
H26A H 0.1042 0.0366 -0.4292 0.100 Uiso 0.703(7) 1 calc PR C 1
H26B H 0.0340 0.1019 -0.3708 0.100 Uiso 0.703(7) 1 calc PR C 1
C23' C 0.0894(15) 0.0666(17) -0.2081(16) 0.112(7) Uiso 0.297(7) 1 d PD C 2
H23C H 0.0898 0.1432 -0.2060 0.134 Uiso 0.297(7) 1 calc PR C 2
H23D H 0.1270 0.0517 -0.1415 0.134 Uiso 0.297(7) 1 calc PR C 2
C24' C -0.0475(14) -0.0086(13) -0.2454(13) 0.101(6) Uiso 0.297(7) 1 d PD C 2
H24C H -0.1030 0.0311 -0.2821 0.121 Uiso 0.297(7) 1 calc PR C 2
H24D H -0.0826 -0.0372 -0.1897 0.121 Uiso 0.297(7) 1 calc PR C 2
C25' C -0.0370(14) -0.1017(11) -0.3138(15) 0.074(5) Uiso 0.297(7) 1 d PD C 2
H25C H -0.0471 -0.1698 -0.2826 0.089 Uiso 0.297(7) 1 calc PR C 2
H25D H -0.0989 -0.1138 -0.3777 0.089 Uiso 0.297(7) 1 calc PR C 2
C26' C 0.1007(16) -0.053(2) -0.324(2) 0.142(10) Uiso 0.297(7) 1 d PD C 2
H26C H 0.1499 -0.1030 -0.3001 0.170 Uiso 0.297(7) 1 calc PR C 2
H26D H 0.0987 -0.0501 -0.3952 0.170 Uiso 0.297(7) 1 calc PR C 2
H1B1 H 1.026(4) 0.411(3) 0.166(3) 0.057(10) Uiso 1 1 d . . .
H1B2 H 0.324(5) 0.215(4) -0.124(4) 0.117(17) Uiso 1 1 d . . .
H2B2 H 0.441(5) 0.303(4) -0.019(4) 0.119(17) Uiso 1 1 d . . .
H3B2 H 0.492(5) 0.199(4) -0.079(3) 0.094(16) Uiso 1 1 d . . .
H4B2 H 0.392(6) 0.164(5) -0.019(4) 0.13(2) Uiso 1 1 d . . .
H1B3 H 0.611(5) 0.052(4) 0.235(4) 0.094(15) Uiso 1 1 d . . .
H2B3 H 0.496(4) 0.108(4) 0.209(3) 0.079(13) Uiso 1 1 d . . .
H3B3 H 0.464(4) -0.022(3) 0.202(3) 0.063(11) Uiso 1 1 d . . .
H4B3 H 0.515(5) 0.038(4) 0.103(4) 0.122(18) Uiso 1 1 d . . .
H1B4 H 0.475(3) 0.298(3) -0.531(3) 0.055(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O1 Ca1 N1 161.79(10) .
O1 Ca1 N5 86.27(10) .
N1 Ca1 N5 78.64(10) .
O1 Ca1 N3 89.01(10) .
N1 Ca1 N3 77.27(11) .
N5 Ca1 N3 74.72(10) .
O1 Ca1 B2 90.68(13) .
N1 Ca1 B2 101.69(14) .
N5 Ca1 B2 166.81(14) .
N3 Ca1 B2 92.41(14) .
O1 Ca1 B3 93.94(13) .
N1 Ca1 B3 95.16(14) .
N5 Ca1 B3 86.17(13) .
N3 Ca1 B3 160.44(13) .
B2 Ca1 B3 106.87(16) .
C1 N1 N2 106.0(3) .
C1 N1 Ca1 133.3(3) .
N2 N1 Ca1 120.6(2) .
C3 N2 N1 109.1(3) .
C3 N2 B1 128.3(3) .
N1 N2 B1 122.6(3) .
N1 C1 C2 110.9(4) .
C3 C2 C1 104.8(4) .
N2 C3 C2 109.2(4) .
C4 N3 N4 105.1(3) .
C4 N3 Ca1 133.7(3) .
N4 N3 Ca1 120.7(2) .
C6 N4 N3 108.9(3) .
C6 N4 B1 129.0(3) .
N3 N4 B1 121.5(3) .
N3 C4 C5 112.1(4) .
C6 C5 C4 104.2(4) .
N4 C6 C5 109.7(4) .
C7 N5 N6 106.5(3) .
C7 N5 Ca1 132.5(3) .
N6 N5 Ca1 121.0(2) .
C9 N6 N5 109.3(3) .
C9 N6 B1 128.9(3) .
N5 N6 B1 121.7(3) .
N5 C7 C8 110.5(4) .
C9 C8 C7 104.8(4) .
N6 C9 C8 108.9(4) .
N4 B1 N2 111.3(3) .
N4 B1 N6 108.8(3) .
N2 B1 N6 110.5(3) .
C13 O1 C10 112.4(3) .
C13 O1 Ca1 122.3(2) .
C10 O1 Ca1 125.2(2) .
O1 C10 C11 106.9(4) .
O1 C10 C11' 104.6(5) .
C11 C10 C11' 27.1(6) .
C10 C11 C12 103.5(4) .
C12 C11' C10 103.6(4) .
C13 C12 C11' 105.6(5) .
C13 C12 C11 103.5(5) .
C11' C12 C11 27.1(6) .
O1 C13 C12 106.3(4) .
Ca1 B2 Ca2 135.0(2) .
Ca1 B3 Ca2 142.7(2) 2_655
O2 Ca2 N9 86.81(11) .
O2 Ca2 N7 158.06(10) .
N9 Ca2 N7 79.03(10) .
O2 Ca2 N11 84.27(11) .
N9 Ca2 N11 76.57(10) .
N7 Ca2 N11 76.23(10) .
O2 Ca2 B2 95.69(15) .
N9 Ca2 B2 173.89(14) .
N7 Ca2 B2 96.91(15) .
N11 Ca2 B2 98.10(13) .
O2 Ca2 B3 97.77(13) 2_655
N9 Ca2 B3 93.23(13) 2_655
N7 Ca2 B3 99.67(13) 2_655
N11 Ca2 B3 169.50(13) 2_655
B2 Ca2 B3 91.96(15) 2_655
C14 N7 N8 105.8(3) .
C14 N7 Ca2 134.7(3) .
N8 N7 Ca2 119.5(2) .
C16 N8 N7 109.1(3) .
C16 N8 B4 128.3(3) .
N7 N8 B4 122.5(3) .
N7 C14 C15 111.8(4) .
C16 C15 C14 103.9(4) .
N8 C16 C15 109.4(4) .
C17 N9 N10 105.2(3) .
C17 N9 Ca2 133.7(3) .
N10 N9 Ca2 120.7(2) .
C19 N10 N9 109.4(3) .
C19 N10 B4 128.8(3) .
N9 N10 B4 121.7(3) .
N9 C17 C18 111.5(4) .
C19 C18 C17 104.9(4) .
N10 C19 C18 109.0(4) .
C20 N11 N12 105.3(3) .
C20 N11 Ca2 134.3(3) .
N12 N11 Ca2 120.4(2) .
C22 N12 N11 109.7(3) .
C22 N12 B4 128.7(3) .
N11 N12 B4 121.5(3) .
N11 C20 C21 112.1(4) .
C22 C21 C20 103.8(4) .
N12 C22 C21 109.1(4) .
N8 B4 N10 110.4(3) .
N8 B4 N12 110.6(3) .
N10 B4 N12 110.7(3) .
C26' O2 C23 70.8(11) .
C26' O2 C26 63.9(12) .
C23 O2 C26 111.9(4) .
C26' O2 C23' 107.1(11) .
C23 O2 C23' 50.8(8) .
C26 O2 C23' 98.7(8) .
C26' O2 Ca2 126.0(8) .
C23 O2 Ca2 124.3(3) .
C26 O2 Ca2 123.1(3) .
C23' O2 Ca2 122.0(6) .
O2 C23 C24 107.9(6) .
C23 C24 C25 103.2(6) .
C26 C25 C24 103.2(6) .
O2 C26 C25 104.2(5) .
O2 C23' C24' 105.8(14) .
C23' C24' C25' 105.7(14) .
C26' C25' C24' 99.2(14) .
O2 C26' C25' 117.5(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.369(2) .
Ca1 N1 2.432(3) .
Ca1 N5 2.464(3) .
Ca1 N3 2.465(3) .
Ca1 B2 2.765(5) .
Ca1 B3 2.770(5) .
N1 C1 1.320(5) .
N1 N2 1.360(4) .
N2 C3 1.336(5) .
N2 B1 1.529(6) .
C1 C2 1.380(6) .
C2 C3 1.346(6) .
N3 C4 1.328(5) .
N3 N4 1.362(4) .
N4 C6 1.341(5) .
N4 B1 1.527(5) .
C4 C5 1.367(6) .
C5 C6 1.347(6) .
N5 C7 1.326(4) .
N5 N6 1.347(4) .
N6 C9 1.342(4) .
N6 B1 1.537(5) .
C7 C8 1.383(5) .
C8 C9 1.352(6) .
O1 C13 1.406(5) .
O1 C10 1.427(5) .
C10 C11 1.5389(10) .
C10 C11' 1.5401(10) .
C11 C12 1.5399(10) .
C11' C12 1.5384(10) .
C12 C13 1.5373(10) .
B2 Ca2 2.778(5) .
B3 Ca2 2.825(5) 2_655
Ca2 O2 2.376(3) .
Ca2 N9 2.444(3) .
Ca2 N7 2.462(3) .
Ca2 N11 2.464(3) .
Ca2 B3 2.825(5) 2_655
N7 C14 1.325(5) .
N7 N8 1.366(4) .
N8 C16 1.341(5) .
N8 B4 1.525(5) .
C14 C15 1.382(5) .
C15 C16 1.366(6) .
N9 C17 1.329(5) .
N9 N10 1.359(4) .
N10 C19 1.342(4) .
N10 B4 1.526(5) .
C17 C18 1.370(6) .
C18 C19 1.347(6) .
N11 C20 1.321(5) .
N11 N12 1.358(4) .
N12 C22 1.333(4) .
N12 B4 1.538(5) .
C20 C21 1.376(6) .
C21 C22 1.365(6) .
O2 C26' 1.28(3) .
O2 C23 1.393(9) .
O2 C26 1.458(7) .
O2 C23' 1.48(2) .
C23 C24 1.5392(10) .
C24 C25 1.5396(10) .
C25 C26 1.5390(10) .
C23' C24' 1.5397(10) .
C24' C25' 1.5400(10) .
C25' C26' 1.5397(10) .
