#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104292.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_7104292
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 Ca1 N6 O3'
_chemical_formula_sum            'C48 H80 B2 Ca N12 O6'
_chemical_formula_weight         982.94
_chemical_name_common            'Chisholm 1492a'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2008-09-30T17:41:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.840(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2546(2)
_cell_length_b                   16.7217(3)
_cell_length_c                   24.6146(5)
_cell_measurement_reflns_used    7697
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     5720.45(17)
_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, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.340732E-1
_diffrn_orient_matrix_UB_12      -0.503023E-1
_diffrn_orient_matrix_UB_13      -0.62267E-2
_diffrn_orient_matrix_UB_21      0.530064E-1
_diffrn_orient_matrix_UB_22      0.323423E-1
_diffrn_orient_matrix_UB_23      -0.96708E-2
_diffrn_orient_matrix_UB_31      0.347339E-1
_diffrn_orient_matrix_UB_32      -0.111E-4
_diffrn_orient_matrix_UB_33      0.400493E-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  0.085
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51480
_diffrn_reflns_theta_full        22.45
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+19.3301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                4516
_reflns_number_total             7420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818375a.txt
_cod_data_source_block           Chisholm1492a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.2995(5) 0.4960(4) 0.2292(3) 0.0458(17) Uani 1 1 d . . .
C2 C 0.2709(5) 0.5096(5) 0.2788(3) 0.059(2) Uani 1 1 d . . .
H2 H 0.2077 0.5136 0.2839 0.071 Uiso 1 1 calc R . .
C3 C 0.3533(6) 0.5160(4) 0.3183(3) 0.056(2) Uani 1 1 d . . .
H3 H 0.3573 0.5245 0.3565 0.067 Uiso 1 1 calc R . .
C4 C 0.2367(5) 0.4835(4) 0.1711(3) 0.0503(19) Uani 1 1 d . . .
C5 C 0.1504(5) 0.4330(5) 0.1750(3) 0.078(3) Uani 1 1 d . . .
H5A H 0.1137 0.4598 0.1985 0.118 Uiso 1 1 calc R . .
H5B H 0.1719 0.3814 0.191 0.118 Uiso 1 1 calc R . .
H5C H 0.1101 0.4254 0.1381 0.118 Uiso 1 1 calc R . .
C6 C 0.2024(6) 0.5666(5) 0.1468(3) 0.074(2) Uani 1 1 d . . .
H6A H 0.1686 0.5936 0.1716 0.112 Uiso 1 1 calc R . .
H6B H 0.1596 0.56 0.1105 0.112 Uiso 1 1 calc R . .
H6C H 0.2577 0.5982 0.1431 0.112 Uiso 1 1 calc R . .
C7 C 0.2895(5) 0.4397(4) 0.1343(3) 0.055(2) Uani 1 1 d . . .
H7A H 0.3189 0.392 0.1543 0.066 Uiso 1 1 calc R . .
H7B H 0.2425 0.4213 0.1014 0.066 Uiso 1 1 calc R . .
C8 C 0.3353(5) 0.5074(5) 0.0579(3) 0.065(2) Uani 1 1 d . . .
H8A H 0.3281 0.4602 0.0344 0.098 Uiso 1 1 calc R . .
H8B H 0.3843 0.542 0.0489 0.098 Uiso 1 1 calc R . .
H8C H 0.2745 0.5359 0.0517 0.098 Uiso 1 1 calc R . .
C9 C 0.6203(4) 0.6752(4) 0.2455(3) 0.0406(17) Uani 1 1 d . . .
C10 C 0.6596(5) 0.6997(4) 0.2996(3) 0.0520(19) Uani 1 1 d . . .
H10 H 0.6968 0.7458 0.3104 0.062 Uiso 1 1 calc R . .
C11 C 0.6337(5) 0.6439(4) 0.3339(3) 0.0497(19) Uani 1 1 d . . .
H11 H 0.6497 0.645 0.3731 0.06 Uiso 1 1 calc R . .
C12 C 0.6271(5) 0.7127(4) 0.1916(3) 0.0466(18) Uani 1 1 d . . .
C13 C 0.6227(6) 0.8037(4) 0.1975(4) 0.076(2) Uani 1 1 d . . .
H13A H 0.6274 0.8288 0.1626 0.113 Uiso 1 1 calc R . .
H13B H 0.6756 0.8214 0.2269 0.113 Uiso 1 1 calc R . .
H13C H 0.5622 0.8185 0.2065 0.113 Uiso 1 1 calc R . .
C14 C 0.7215(5) 0.6894(5) 0.1768(3) 0.065(2) Uani 1 1 d . . .
H14A H 0.7258 0.7146 0.1419 0.097 Uiso 1 1 calc R . .
H14B H 0.7241 0.6318 0.1729 0.097 Uiso 1 1 calc R . .
H14C H 0.7748 0.707 0.2061 0.097 Uiso 1 1 calc R . .
C15 C 0.5410(5) 0.6910(4) 0.1439(3) 0.0514(19) Uani 1 1 d . . .
H15A H 0.4814 0.6996 0.1567 0.062 Uiso 1 1 calc R . .
H15B H 0.5402 0.7271 0.1125 0.062 Uiso 1 1 calc R . .
C16 C 0.5646(5) 0.6053(4) 0.0703(3) 0.0539(19) Uani 1 1 d . . .
H16A H 0.5186 0.6375 0.0443 0.081 Uiso 1 1 calc R . .
H16B H 0.5605 0.5501 0.0578 0.081 Uiso 1 1 calc R . .
H16C H 0.6291 0.6254 0.0721 0.081 Uiso 1 1 calc R . .
C17 C 0.6469(4) 0.3466(4) 0.2611(3) 0.0417(17) Uani 1 1 d . . .
C18 C 0.6741(5) 0.3252(5) 0.3163(3) 0.059(2) Uani 1 1 d . . .
H18 H 0.7103 0.2802 0.3311 0.07 Uiso 1 1 calc R . .
C19 C 0.6373(5) 0.3834(5) 0.3455(3) 0.057(2) Uani 1 1 d . . .
H19 H 0.6443 0.3852 0.3843 0.068 Uiso 1 1 calc R . .
C20 C 0.6668(5) 0.3043(4) 0.2103(3) 0.0460(18) Uani 1 1 d . . .
C21 C 0.5863(6) 0.2431(5) 0.1906(4) 0.078(3) Uani 1 1 d . . .
H21A H 0.5843 0.206 0.2206 0.117 Uiso 1 1 calc R . .
H21B H 0.5986 0.214 0.1589 0.117 Uiso 1 1 calc R . .
H21C H 0.5251 0.2707 0.18 0.117 Uiso 1 1 calc R . .
C22 C 0.7652(6) 0.2624(5) 0.2261(3) 0.074(2) Uani 1 1 d . . .
H22A H 0.7648 0.224 0.2556 0.111 Uiso 1 1 calc R . .
H22B H 0.8151 0.3018 0.2389 0.111 Uiso 1 1 calc R . .
H22C H 0.7778 0.2349 0.1937 0.111 Uiso 1 1 calc R . .
C23 C 0.6748(5) 0.3630(4) 0.1649(3) 0.0439(17) Uani 1 1 d . . .
H23A H 0.7189 0.406 0.1811 0.053 Uiso 1 1 calc R . .
H23B H 0.7028 0.3356 0.1371 0.053 Uiso 1 1 calc R . .
C24 C 0.5515(6) 0.3741(5) 0.0808(3) 0.072(2) Uani 1 1 d . . .
H24A H 0.5988 0.3903 0.06 0.108 Uiso 1 1 calc R . .
H24B H 0.4902 0.3991 0.0647 0.108 Uiso 1 1 calc R . .
H24C H 0.5443 0.3164 0.079 0.108 Uiso 1 1 calc R . .
B1 B 0.5368(6) 0.5122(5) 0.3219(3) 0.048(2) Uani 1 1 d . . .
H1 H 0.5437 0.5157 0.3627 0.058 Uiso 1 1 calc R . .
Ca Ca 0.51345(9) 0.50067(8) 0.18032(5) 0.0383(4) Uani 1 1 d . . .
N1 N 0.4283(4) 0.5082(3) 0.2941(2) 0.0442(14) Uani 1 1 d . . .
N2 N 0.3953(4) 0.4960(3) 0.2381(2) 0.0428(13) Uani 1 1 d . . .
N3 N 0.5816(4) 0.5873(3) 0.3024(2) 0.0416(14) Uani 1 1 d . . .
N4 N 0.5732(4) 0.6053(3) 0.2472(2) 0.0406(14) Uani 1 1 d . . .
N5 N 0.5900(4) 0.4366(3) 0.3090(2) 0.0444(14) Uani 1 1 d . . .
N6 N 0.5949(4) 0.4145(3) 0.2559(2) 0.0401(13) Uani 1 1 d . . .
O1 O 0.3634(3) 0.4836(3) 0.11581(17) 0.0492(12) Uani 1 1 d . . .
O2 O 0.5430(3) 0.6098(3) 0.12502(17) 0.0459(12) Uani 1 1 d . . .
O3 O 0.5825(3) 0.3983(3) 0.13703(17) 0.0497(12) Uani 1 1 d . . .
C25 C 0.9266(5) 0.5409(4) 0.2468(3) 0.0497(19) Uani 1 1 d . . .
C26 C 0.9766(5) 0.5984(4) 0.2235(3) 0.056(2) Uani 1 1 d . . .
H26 H 1.0233 0.6342 0.2425 0.067 Uiso 1 1 calc R . .
C27 C 0.9434(5) 0.5915(4) 0.1667(3) 0.0543(19) Uani 1 1 d . . .
H27 H 0.9636 0.6221 0.1394 0.065 Uiso 1 1 calc R . .
C28 C 0.9319(5) 0.5183(4) 0.3069(3) 0.0532(19) Uani 1 1 d . . .
C29 C 0.8325(6) 0.5258(6) 0.3199(4) 0.086(3) Uani 1 1 d . . .
H29A H 0.8364 0.5121 0.3587 0.13 Uiso 1 1 calc R . .
H29B H 0.7882 0.4896 0.2962 0.13 Uiso 1 1 calc R . .
H29C H 0.8096 0.5803 0.3132 0.13 Uiso 1 1 calc R . .
C30 C 1.0024(7) 0.5736(6) 0.3460(3) 0.098(3) Uani 1 1 d . . .
H30A H 1.0657 0.569 0.3379 0.146 Uiso 1 1 calc R . .
H30B H 1.0057 0.5582 0.3843 0.146 Uiso 1 1 calc R . .
H30C H 0.9803 0.6285 0.3403 0.146 Uiso 1 1 calc R . .
C31 C 0.9624(6) 0.4326(5) 0.3156(3) 0.076(3) Uani 1 1 d . . .
H31A H 0.9645 0.4174 0.3543 0.091 Uiso 1 1 calc R . .
H31B H 0.915 0.3984 0.2913 0.091 Uiso 1 1 calc R . .
C32 C 1.0709(10) 0.3366(7) 0.2973(5) 0.151(6) Uani 1 1 d . . .
H32A H 1.0611 0.3074 0.3296 0.226 Uiso 1 1 calc R . .
H32B H 1.1367 0.3295 0.2936 0.226 Uiso 1 1 calc R . .
H32C H 1.0271 0.3165 0.2641 0.226 Uiso 1 1 calc R . .
C33 C 0.8383(5) 0.6689(4) 0.0099(3) 0.0432(17) Uani 1 1 d . . .
C34 C 0.9096(5) 0.6207(5) -0.0022(3) 0.0541(19) Uani 1 1 d . . .
H34 H 0.9513 0.6329 -0.0257 0.065 Uiso 1 1 calc R . .
C35 C 0.9073(5) 0.5515(4) 0.0272(3) 0.0523(19) Uani 1 1 d . . .
H35 H 0.948 0.5071 0.0277 0.063 Uiso 1 1 calc R . .
C36 C 0.8082(5) 0.7517(4) -0.0076(3) 0.057(2) Uani 1 1 d . . .
C37 C 0.8421(6) 0.7755(5) -0.0603(3) 0.078(3) Uani 1 1 d . . .
H37A H 0.8227 0.8301 -0.0703 0.116 Uiso 1 1 calc R . .
H37B H 0.8135 0.7399 -0.0906 0.116 Uiso 1 1 calc R . .
H37C H 0.9117 0.7714 -0.0533 0.116 Uiso 1 1 calc R . .
C38 C 0.8514(9) 0.8105(6) 0.0389(4) 0.122(4) Uani 1 1 d . . .
H38A H 0.8327 0.8646 0.0269 0.182 Uiso 1 1 calc R . .
H38B H 0.921 0.8062 0.0473 0.182 Uiso 1 1 calc R . .
H38C H 0.828 0.798 0.072 0.182 Uiso 1 1 calc R . .
C39 C 0.6993(7) 0.7586(5) -0.0172(5) 0.103(4) Uani 1 1 d . . .
H39A H 0.6687 0.7294 -0.051 0.124 Uiso 1 1 calc R . .
H39B H 0.6774 0.7352 0.0143 0.124 Uiso 1 1 calc R . .
O6 O 0.6720(6) 0.8431(5) -0.0231(3) 0.130(3) Uani 1 1 d . . .
C40 C 0.5713(11) 0.8575(9) -0.0166(8) 0.202(8) Uani 1 1 d . . .
H40A H 0.5567 0.9142 -0.0206 0.303 Uiso 1 1 calc R . .
H40B H 0.5654 0.8398 0.0201 0.303 Uiso 1 1 calc R . .
H40C H 0.5266 0.8279 -0.0449 0.303 Uiso 1 1 calc R . .
C41 C 0.8216(5) 0.3025(4) 0.0506(3) 0.0471(18) Uani 1 1 d . A .
C42 C 0.8977(5) 0.2950(4) 0.0980(3) 0.0530(19) Uani 1 1 d . . .
H42 H 0.9344 0.2491 0.1101 0.064 Uiso 1 1 calc R . .
C43 C 0.9065(5) 0.3682(4) 0.1221(3) 0.0449(17) Uani 1 1 d . . .
H43 H 0.9512 0.3826 0.1547 0.054 Uiso 1 1 calc R . .
C44 C 0.7813(5) 0.2400(4) 0.0072(3) 0.064(2) Uani 1 1 d D . .
B2 B 0.8138(5) 0.5048(4) 0.1012(3) 0.0408(19) Uani 1 1 d . . .
H2A H 0.7448 0.5089 0.1018 0.049 Uiso 1 1 calc R . .
N7 N 0.8768(4) 0.5333(3) 0.1575(2) 0.0418(14) Uani 1 1 d . . .
N8 N 0.8648(4) 0.5020(3) 0.2064(2) 0.0449(14) Uani 1 1 d . . .
N9 N 0.8363(4) 0.5581(3) 0.0554(2) 0.0408(14) Uani 1 1 d . . .
N10 N 0.7934(4) 0.6307(3) 0.0448(2) 0.0427(14) Uani 1 1 d . . .
N11 N 0.8400(4) 0.4167(3) 0.0912(2) 0.0402(13) Uani 1 1 d . A .
N12 N 0.7877(4) 0.3760(3) 0.0468(2) 0.0456(14) Uani 1 1 d . . .
O4 O 1.0525(5) 0.4204(4) 0.3039(3) 0.108(2) Uani 1 1 d . . .
O5 O 0.7178(11) 0.1107(8) -0.0055(6) 0.116(5) Uiso 0.556(14) 1 d PD A 3
C45 C 0.6996(9) 0.2732(8) -0.0388(5) 0.067(5) Uiso 0.556(14) 1 d PD A 3
H45A H 0.6525 0.2996 -0.0221 0.1 Uiso 0.556(14) 1 calc PR A 3
H45B H 0.6691 0.2296 -0.0622 0.1 Uiso 0.556(14) 1 calc PR A 3
H45C H 0.7257 0.3112 -0.0613 0.1 Uiso 0.556(14) 1 calc PR A 3
C46 C 0.8580(11) 0.2008(13) -0.0175(8) 0.157(10) Uiso 0.556(14) 1 d PD A 3
H46A H 0.8284 0.1615 -0.0451 0.236 Uiso 0.556(14) 1 calc PR A 3
H46B H 0.9047 0.1746 0.0118 0.236 Uiso 0.556(14) 1 calc PR A 3
H46C H 0.8901 0.2411 -0.0352 0.236 Uiso 0.556(14) 1 calc PR A 3
C47 C 0.7366(13) 0.1751(8) 0.0391(5) 0.105(7) Uiso 0.556(14) 1 d PD A 3
H47A H 0.7819 0.1572 0.0728 0.127 Uiso 0.556(14) 1 calc PR A 3
H47B H 0.677 0.1936 0.0486 0.127 Uiso 0.556(14) 1 calc PR A 3
C48 C 0.721(3) 0.0301(14) 0.0215(14) 0.238(17) Uiso 0.556(14) 1 d PD A 3
H48A H 0.7104 -0.011 -0.007 0.356 Uiso 0.556(14) 1 calc PR A 3
H48B H 0.6717 0.0269 0.0428 0.356 Uiso 0.556(14) 1 calc PR A 3
H48C H 0.7838 0.0223 0.0461 0.356 Uiso 0.556(14) 1 calc PR A 3
O5A O 0.7846(14) 0.1061(10) -0.0197(6) 0.115(7) Uiso 0.444(14) 1 d PD A 4
C45A C 0.6745(7) 0.2525(11) -0.0179(8) 0.072(6) Uiso 0.444(14) 1 d PD A 4
H45D H 0.6646 0.3056 -0.034 0.108 Uiso 0.444(14) 1 calc PR A 4
H45E H 0.6384 0.247 0.011 0.108 Uiso 0.444(14) 1 calc PR A 4
H45F H 0.6526 0.2129 -0.0467 0.108 Uiso 0.444(14) 1 calc PR A 4
C46A C 0.8366(12) 0.2496(12) -0.0413(7) 0.088(7) Uiso 0.444(14) 1 d PD A 4
H46D H 0.8267 0.3032 -0.0565 0.133 Uiso 0.444(14) 1 calc PR A 4
H46E H 0.8123 0.2109 -0.0703 0.133 Uiso 0.444(14) 1 calc PR A 4
H46F H 0.9048 0.2406 -0.0267 0.133 Uiso 0.444(14) 1 calc PR A 4
C47A C 0.8023(14) 0.1575(7) 0.0311(6) 0.084(7) Uiso 0.444(14) 1 d PD A 4
H47C H 0.869 0.153 0.0521 0.101 Uiso 0.444(14) 1 calc PR A 4
H47D H 0.759 0.1434 0.0554 0.101 Uiso 0.444(14) 1 calc PR A 4
C48A C 0.822(5) 0.024(2) -0.002(3) 0.36(4) Uiso 0.444(14) 1 d PD A 4
H48D H 0.8095 -0.0115 -0.0338 0.539 Uiso 0.444(14) 1 calc PR A 4
H48E H 0.7895 0.0038 0.0261 0.539 Uiso 0.444(14) 1 calc PR A 4
H48F H 0.8905 0.0266 0.0137 0.539 Uiso 0.444(14) 1 calc PR A 4
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'
Ca Ca 0.2262 0.3064 '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
N2 C1 C2 110.1(6) . . ?
N2 C1 C4 121.5(6) . . ?
C2 C1 C4 128.4(6) . . ?
C3 C2 C1 105.5(6) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
N1 C3 C2 108.9(7) . . ?
N1 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C7 C4 C5 107.0(6) . . ?
C7 C4 C1 111.5(6) . . ?
C5 C4 C1 109.5(6) . . ?
C7 C4 C6 111.4(6) . . ?
C5 C4 C6 109.5(6) . . ?
C1 C4 C6 108.0(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C4 116.4(6) . . ?
O1 C7 H7A 108.2 . . ?
C4 C7 H7A 108.2 . . ?
O1 C7 H7B 108.2 . . ?
C4 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C10 108.9(6) . . ?
N4 C9 C12 121.4(6) . . ?
C10 C9 C12 129.6(6) . . ?
C11 C10 C9 106.6(6) . . ?
C11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
N3 C11 C10 108.4(6) . . ?
N3 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C9 C12 C14 109.9(6) . . ?
C9 C12 C13 108.8(6) . . ?
C14 C12 C13 109.6(6) . . ?
C9 C12 C15 112.3(5) . . ?
C14 C12 C15 110.8(6) . . ?
C13 C12 C15 105.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C12 113.5(5) . . ?
O2 C15 H15A 108.9 . . ?
C12 C15 H15A 108.9 . . ?
O2 C15 H15B 108.9 . . ?
C12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 110.0(6) . . ?
N6 C17 C20 121.0(6) . . ?
C18 C17 C20 129.0(6) . . ?
C17 C18 C19 106.0(6) . . ?
C17 C18 H18 127 . . ?
C19 C18 H18 127 . . ?
N5 C19 C18 108.2(6) . . ?
N5 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
C23 C20 C17 111.4(5) . . ?
C23 C20 C21 112.0(6) . . ?
C17 C20 C21 107.9(6) . . ?
C23 C20 C22 105.5(6) . . ?
C17 C20 C22 109.4(6) . . ?
C21 C20 C22 110.6(6) . . ?
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 113.6(5) . . ?
O3 C23 H23A 108.9 . . ?
C20 C23 H23A 108.9 . . ?
O3 C23 H23B 108.9 . . ?
C20 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
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 . . ?
N3 B1 N5 110.4(6) . . ?
N3 B1 N1 110.0(5) . . ?
N5 B1 N1 111.2(6) . . ?
N3 B1 H1 108.4 . . ?
N5 B1 H1 108.4 . . ?
N1 B1 H1 108.4 . . ?
O3 Ca O2 98.91(16) . . ?
O3 Ca O1 90.86(15) . . ?
O2 Ca O1 87.54(15) . . ?
O3 Ca N4 135.72(17) . . ?
O2 Ca N4 75.74(17) . . ?
O1 Ca N4 131.88(17) . . ?
O3 Ca N6 74.78(17) . . ?
O2 Ca N6 141.21(16) . . ?
O1 Ca N6 130.09(17) . . ?
N4 Ca N6 82.70(18) . . ?
O3 Ca N2 131.01(18) . . ?
O2 Ca N2 126.51(17) . . ?
O1 Ca N2 75.56(17) . . ?
N4 Ca N2 79.10(18) . . ?
N6 Ca N2 78.99(18) . . ?
C3 N1 N2 109.3(5) . . ?
C3 N1 B1 128.1(6) . . ?
N2 N1 B1 122.5(5) . . ?
C1 N2 N1 106.1(5) . . ?
C1 N2 Ca 135.9(4) . . ?
N1 N2 Ca 117.1(4) . . ?
C11 N3 N4 109.6(5) . . ?
C11 N3 B1 127.8(6) . . ?
N4 N3 B1 122.7(5) . . ?
C9 N4 N3 106.6(5) . . ?
C9 N4 Ca 134.8(4) . . ?
N3 N4 Ca 117.0(4) . . ?
C19 N5 N6 109.6(6) . . ?
C19 N5 B1 127.3(6) . . ?
N6 N5 B1 123.2(5) . . ?
C17 N6 N5 106.2(5) . . ?
C17 N6 Ca 137.0(4) . . ?
N5 N6 Ca 116.8(4) . . ?
C7 O1 C8 112.9(5) . . ?
C7 O1 Ca 117.5(4) . . ?
C8 O1 Ca 129.4(4) . . ?
C15 O2 C16 111.9(5) . . ?
C15 O2 Ca 121.5(4) . . ?
C16 O2 Ca 126.6(4) . . ?
C24 O3 C23 113.3(5) . . ?
C24 O3 Ca 125.5(4) . . ?
C23 O3 Ca 120.3(3) . . ?
N8 C25 C26 109.9(6) . . ?
N8 C25 C28 119.1(6) . . ?
C26 C25 C28 131.0(7) . . ?
C27 C26 C25 105.6(6) . . ?
C27 C26 H26 127.2 . . ?
C25 C26 H26 127.2 . . ?
N7 C27 C26 107.6(7) . . ?
N7 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
C31 C28 C25 109.2(6) . . ?
C31 C28 C29 107.6(7) . . ?
C25 C28 C29 109.8(6) . . ?
C31 C28 C30 110.9(7) . . ?
C25 C28 C30 110.2(6) . . ?
C29 C28 C30 109.2(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C28 111.2(7) . . ?
O4 C31 H31A 109.4 . . ?
C28 C31 H31A 109.4 . . ?
O4 C31 H31B 109.4 . . ?
C28 C31 H31B 109.4 . . ?
H31A C31 H31B 108 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C33 C34 109.7(6) . . ?
N10 C33 C36 118.8(6) . . ?
C34 C33 C36 131.4(7) . . ?
C35 C34 C33 105.9(6) . . ?
C35 C34 H34 127 . . ?
C33 C34 H34 127 . . ?
N9 C35 C34 108.1(6) . . ?
N9 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
C33 C36 C39 109.6(6) . . ?
C33 C36 C38 109.9(6) . . ?
C39 C36 C38 107.1(8) . . ?
C33 C36 C37 111.2(7) . . ?
C39 C36 C37 110.5(7) . . ?
C38 C36 C37 108.4(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 C36 109.2(7) . . ?
O6 C39 H39A 109.8 . . ?
C36 C39 H39A 109.8 . . ?
O6 C39 H39B 109.8 . . ?
C36 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 O6 C40 112.6(9) . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N12 C41 C42 110.2(6) . . ?
N12 C41 C44 121.2(6) . . ?
C42 C41 C44 128.6(6) . . ?
C43 C42 C41 105.1(6) . . ?
C43 C42 H42 127.4 . . ?
C41 C42 H42 127.4 . . ?
N11 C43 C42 108.3(6) . . ?
N11 C43 H43 125.9 . . ?
C42 C43 H43 125.9 . . ?
C47A C44 C41 110.3(7) . . ?
C41 C44 C46 112.9(10) . . ?
C47A C44 C45A 112.2(7) . . ?
C41 C44 C45A 112.4(8) . . ?
C41 C44 C45 112.3(7) . . ?
C46 C44 C45 110.8(7) . . ?
C41 C44 C47 105.0(7) . . ?
C46 C44 C47 108.2(7) . . ?
C45 C44 C47 107.2(7) . . ?
C47A C44 C46A 107.4(7) . . ?
C41 C44 C46A 106.8(9) . . ?
C45A C44 C46A 107.5(7) . . ?
N9 B2 N7 107.8(5) . . ?
N9 B2 N11 109.9(5) . . ?
N7 B2 N11 108.7(5) . . ?
N9 B2 H2A 110.1 . . ?
N7 B2 H2A 110.1 . . ?
N11 B2 H2A 110.1 . . ?
C27 N7 N8 110.8(5) . . ?
C27 N7 B2 128.4(6) . . ?
N8 N7 B2 120.7(5) . . ?
C25 N8 N7 106.1(5) . . ?
C35 N9 N10 109.3(5) . . ?
C35 N9 B2 129.5(6) . . ?
N10 N9 B2 120.3(5) . . ?
C33 N10 N9 106.9(5) . . ?
C43 N11 N12 110.0(5) . . ?
C43 N11 B2 130.4(5) . . ?
N12 N11 B2 119.5(5) . . ?
C41 N12 N11 106.4(5) . . ?
C31 O4 C32 111.4(9) . . ?
C48 O5 C47 109.6(17) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.4 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C44 99.1(9) . . ?
O5 C47 H47A 112 . . ?
C44 C47 H47A 112 . . ?
O5 C47 H47B 111.9 . . ?
C44 C47 H47B 111.9 . . ?
H47A C47 H47B 109.6 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47A O5A C48A 107(3) . . ?
C44 C45A H45D 109.4 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44 C46A H46F 109.4 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O5A C47A C44 102.7(10) . . ?
O5A C47A H47C 111.3 . . ?
C44 C47A H47C 111.3 . . ?
O5A C47A H47D 111.2 . . ?
C44 C47A H47D 111.2 . . ?
H47C C47A H47D 109.1 . . ?
O5A C48A H48D 109.5 . . ?
O5A C48A H48E 109.3 . . ?
H48D C48A H48E 109.5 . . ?
O5A C48A H48F 109.6 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
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 1.334(8) . ?
C1 C2 1.390(10) . ?
C1 C4 1.523(9) . ?
C2 C3 1.351(10) . ?
C2 H2 0.94 . ?
C3 N1 1.341(8) . ?
C3 H3 0.94 . ?
C4 C7 1.492(10) . ?
C4 C5 1.513(10) . ?
C4 C6 1.548(10) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C5 H5C 0.97 . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C6 H6C 0.97 . ?
C7 O1 1.439(8) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C8 O1 1.448(8) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C8 H8C 0.97 . ?
C9 N4 1.352(8) . ?
C9 C10 1.386(9) . ?
C9 C12 1.492(9) . ?
C10 C11 1.365(9) . ?
C10 H10 0.94 . ?
C11 N3 1.340(8) . ?
C11 H11 0.94 . ?
C12 C14 1.520(9) . ?
C12 C13 1.531(10) . ?
C12 C15 1.540(9) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C13 H13C 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C14 H14C 0.97 . ?
C15 O2 1.438(8) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C16 O2 1.449(8) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C16 H16C 0.97 . ?
C17 N6 1.345(8) . ?
C17 C18 1.375(9) . ?
C17 C20 1.517(9) . ?
C18 C19 1.380(10) . ?
C18 H18 0.94 . ?
C19 N5 1.336(8) . ?
C19 H19 0.94 . ?
C20 C23 1.511(9) . ?
C20 C21 1.534(10) . ?
C20 C22 1.539(9) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C21 H21C 0.97 . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C22 H22C 0.97 . ?
C23 O3 1.466(7) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C24 O3 1.416(8) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C24 H24C 0.97 . ?
B1 N3 1.534(9) . ?
B1 N5 1.543(10) . ?
B1 N1 1.547(9) . ?
B1 H1 0.99 . ?
Ca O3 2.346(4) . ?
Ca O2 2.369(4) . ?
Ca O1 2.380(4) . ?
Ca N4 2.423(5) . ?
Ca N6 2.434(5) . ?
Ca N2 2.436(5) . ?
N1 N2 1.369(7) . ?
N3 N4 1.370(7) . ?
N5 N6 1.376(7) . ?
C25 N8 1.342(8) . ?
C25 C26 1.394(10) . ?
C25 C28 1.512(10) . ?
C26 C27 1.376(10) . ?
C26 H26 0.94 . ?
C27 N7 1.342(8) . ?
C27 H27 0.94 . ?
C28 C31 1.500(11) . ?
C28 C29 1.526(10) . ?
C28 C30 1.536(10) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C29 H29C 0.97 . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C30 H30C 0.97 . ?
C31 O4 1.392(9) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C32 O4 1.441(12) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C32 H32C 0.97 . ?
C33 N10 1.343(8) . ?
C33 C34 1.382(9) . ?
C33 C36 1.483(9) . ?
C34 C35 1.369(9) . ?
C34 H34 0.94 . ?
C35 N9 1.353(8) . ?
C35 H35 0.94 . ?
C36 C39 1.523(11) . ?
C36 C38 1.531(12) . ?
C36 C37 1.534(10) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C37 H37C 0.97 . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
C38 H38C 0.97 . ?
C39 O6 1.464(10) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
O6 C40 1.499(14) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C40 H40C 0.97 . ?
C41 N12 1.317(8) . ?
C41 C42 1.410(9) . ?
C41 C44 1.513(9) . ?
C42 C43 1.354(9) . ?
C42 H42 0.94 . ?
C43 N11 1.347(8) . ?
C43 H43 0.94 . ?
C44 C47A 1.504(8) . ?
C44 C46 1.516(9) . ?
C44 C45A 1.524(8) . ?
C44 C45 1.536(8) . ?
C44 C47 1.556(8) . ?
C44 C46A 1.578(8) . ?
B2 N9 1.524(9) . ?
B2 N7 1.552(9) . ?
B2 N11 1.552(9) . ?
B2 H2A 0.99 . ?
N7 N8 1.357(7) . ?
N9 N10 1.359(7) . ?
N11 N12 1.363(7) . ?
O5 C48 1.498(10) . ?
O5 C47 1.517(9) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C45 H45C 0.97 . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C46 H46C 0.97 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C48 H48C 0.97 . ?
O5A C47A 1.492(10) . ?
O5A C48A 1.503(10) . ?
C45A H45D 0.97 . ?
C45A H45E 0.97 . ?
C45A H45F 0.97 . ?
C46A H46D 0.97 . ?
C46A H46E 0.97 . ?
C46A H46F 0.97 . ?
C47A H47C 0.98 . ?
C47A H47D 0.98 . ?
C48A H48D 0.97 . ?
C48A H48E 0.97 . ?
C48A H48F 0.97 . ?
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 -1.4(8) . . . . ?
C4 C1 C2 C3 179.5(7) . . . . ?
C1 C2 C3 N1 1.1(8) . . . . ?
N2 C1 C4 C7 23.7(9) . . . . ?
C2 C1 C4 C7 -157.3(7) . . . . ?
N2 C1 C4 C5 141.8(7) . . . . ?
C2 C1 C4 C5 -39.1(10) . . . . ?
N2 C1 C4 C6 -99.0(7) . . . . ?
C2 C1 C4 C6 80.1(9) . . . . ?
C5 C4 C7 O1 168.1(6) . . . . ?
C1 C4 C7 O1 -72.2(7) . . . . ?
C6 C4 C7 O1 48.5(8) . . . . ?
N4 C9 C10 C11 -1.0(7) . . . . ?
C12 C9 C10 C11 -178.9(6) . . . . ?
C9 C10 C11 N3 0.5(7) . . . . ?
N4 C9 C12 C14 -95.7(7) . . . . ?
C10 C9 C12 C14 81.9(8) . . . . ?
N4 C9 C12 C13 144.3(6) . . . . ?
C10 C9 C12 C13 -38.1(9) . . . . ?
N4 C9 C12 C15 28.2(8) . . . . ?
C10 C9 C12 C15 -154.2(6) . . . . ?
C9 C12 C15 O2 -72.8(7) . . . . ?
C14 C12 C15 O2 50.6(8) . . . . ?
C13 C12 C15 O2 169.0(6) . . . . ?
N6 C17 C18 C19 -0.5(8) . . . . ?
C20 C17 C18 C19 -179.6(6) . . . . ?
C17 C18 C19 N5 0.3(8) . . . . ?
N6 C17 C20 C23 32.2(8) . . . . ?
C18 C17 C20 C23 -148.9(7) . . . . ?
N6 C17 C20 C21 -91.2(7) . . . . ?
C18 C17 C20 C21 87.8(8) . . . . ?
N6 C17 C20 C22 148.5(6) . . . . ?
C18 C17 C20 C22 -32.6(9) . . . . ?
C17 C20 C23 O3 -72.2(7) . . . . ?
C21 C20 C23 O3 48.8(8) . . . . ?
C22 C20 C23 O3 169.2(5) . . . . ?
C2 C3 N1 N2 -0.5(8) . . . . ?
C2 C3 N1 B1 179.2(7) . . . . ?
N3 B1 N1 C3 -112.0(7) . . . . ?
N5 B1 N1 C3 125.3(7) . . . . ?
N3 B1 N1 N2 67.6(8) . . . . ?
N5 B1 N1 N2 -55.1(8) . . . . ?
C2 C1 N2 N1 1.1(7) . . . . ?
C4 C1 N2 N1 -179.7(6) . . . . ?
C2 C1 N2 Ca -167.3(5) . . . . ?
C4 C1 N2 Ca 12.0(10) . . . . ?
C3 N1 N2 C1 -0.4(7) . . . . ?
B1 N1 N2 C1 180.0(6) . . . . ?
C3 N1 N2 Ca 170.5(4) . . . . ?
B1 N1 N2 Ca -9.1(7) . . . . ?
O3 Ca N2 C1 -86.8(6) . . . . ?
O2 Ca N2 C1 67.2(7) . . . . ?
O1 Ca N2 C1 -8.6(6) . . . . ?
N4 Ca N2 C1 130.1(6) . . . . ?
N6 Ca N2 C1 -145.3(6) . . . . ?
O3 Ca N2 N1 105.8(4) . . . . ?
O2 Ca N2 N1 -100.2(4) . . . . ?
O1 Ca N2 N1 -176.0(4) . . . . ?
N4 Ca N2 N1 -37.3(4) . . . . ?
N6 Ca N2 N1 47.3(4) . . . . ?
C10 C11 N3 N4 0.2(7) . . . . ?
C10 C11 N3 B1 179.7(6) . . . . ?
N5 B1 N3 C11 -109.8(7) . . . . ?
N1 B1 N3 C11 127.1(7) . . . . ?
N5 B1 N3 N4 69.7(7) . . . . ?
N1 B1 N3 N4 -53.4(8) . . . . ?
C10 C9 N4 N3 1.1(6) . . . . ?
C12 C9 N4 N3 179.2(5) . . . . ?
C10 C9 N4 Ca -163.5(4) . . . . ?
C12 C9 N4 Ca 14.6(9) . . . . ?
C11 N3 N4 C9 -0.8(6) . . . . ?
B1 N3 N4 C9 179.6(5) . . . . ?
C11 N3 N4 Ca 167.0(4) . . . . ?
B1 N3 N4 Ca -12.6(7) . . . . ?
O3 Ca N4 C9 72.4(6) . . . . ?
O2 Ca N4 C9 -15.8(5) . . . . ?
O1 Ca N4 C9 -89.1(6) . . . . ?
N6 Ca N4 C9 131.7(6) . . . . ?
N2 Ca N4 C9 -148.2(6) . . . . ?
O3 Ca N4 N3 -91.0(4) . . . . ?
O2 Ca N4 N3 -179.2(4) . . . . ?
O1 Ca N4 N3 107.5(4) . . . . ?
N6 Ca N4 N3 -31.7(4) . . . . ?
N2 Ca N4 N3 48.4(4) . . . . ?
C18 C19 N5 N6 0.0(8) . . . . ?
C18 C19 N5 B1 -179.9(6) . . . . ?
N3 B1 N5 C19 119.0(7) . . . . ?
N1 B1 N5 C19 -118.6(7) . . . . ?
N3 B1 N5 N6 -60.9(8) . . . . ?
N1 B1 N5 N6 61.5(8) . . . . ?
C18 C17 N6 N5 0.5(7) . . . . ?
C20 C17 N6 N5 179.6(5) . . . . ?
C18 C17 N6 Ca -179.4(5) . . . . ?
C20 C17 N6 Ca -0.2(9) . . . . ?
C19 N5 N6 C17 -0.3(7) . . . . ?
B1 N5 N6 C17 179.6(6) . . . . ?
C19 N5 N6 Ca 179.6(4) . . . . ?
B1 N5 N6 Ca -0.5(7) . . . . ?
O3 Ca N6 C17 -0.6(6) . . . . ?
O2 Ca N6 C17 -85.9(6) . . . . ?
O1 Ca N6 C17 77.3(6) . . . . ?
N4 Ca N6 C17 -142.1(6) . . . . ?
N2 Ca N6 C17 137.6(6) . . . . ?
O3 Ca N6 N5 179.5(4) . . . . ?
O2 Ca N6 N5 94.2(4) . . . . ?
O1 Ca N6 N5 -102.5(4) . . . . ?
N4 Ca N6 N5 38.0(4) . . . . ?
N2 Ca N6 N5 -42.3(4) . . . . ?
C4 C7 O1 C8 -105.6(7) . . . . ?
C4 C7 O1 Ca 77.6(6) . . . . ?
O3 Ca O1 C7 101.4(4) . . . . ?
O2 Ca O1 C7 -159.7(4) . . . . ?
N4 Ca O1 C7 -91.4(5) . . . . ?
N6 Ca O1 C7 30.7(5) . . . . ?
N2 Ca O1 C7 -31.0(4) . . . . ?
O3 Ca O1 C8 -74.7(5) . . . . ?
O2 Ca O1 C8 24.2(5) . . . . ?
N4 Ca O1 C8 92.5(6) . . . . ?
N6 Ca O1 C8 -145.4(5) . . . . ?
N2 Ca O1 C8 152.9(6) . . . . ?
C12 C15 O2 C16 -108.7(6) . . . . ?
C12 C15 O2 Ca 71.3(6) . . . . ?
O3 Ca O2 C15 -160.9(4) . . . . ?
O1 Ca O2 C15 108.6(4) . . . . ?
N4 Ca O2 C15 -25.8(4) . . . . ?
N6 Ca O2 C15 -84.1(5) . . . . ?
N2 Ca O2 C15 38.7(5) . . . . ?
O3 Ca O2 C16 19.1(5) . . . . ?
O1 Ca O2 C16 -71.4(4) . . . . ?
N4 Ca O2 C16 154.2(5) . . . . ?
N6 Ca O2 C16 95.9(5) . . . . ?
N2 Ca O2 C16 -141.4(4) . . . . ?
C20 C23 O3 C24 -112.5(7) . . . . ?
C20 C23 O3 Ca 77.4(6) . . . . ?
O2 Ca O3 C24 -62.1(6) . . . . ?
O1 Ca O3 C24 25.5(6) . . . . ?
N4 Ca O3 C24 -140.8(5) . . . . ?
N6 Ca O3 C24 157.1(6) . . . . ?
N2 Ca O3 C24 97.0(6) . . . . ?
O2 Ca O3 C23 106.7(4) . . . . ?
O1 Ca O3 C23 -165.7(4) . . . . ?
N4 Ca O3 C23 28.0(5) . . . . ?
N6 Ca O3 C23 -34.1(4) . . . . ?
N2 Ca O3 C23 -94.2(4) . . . . ?
N8 C25 C26 C27 -1.0(8) . . . . ?
C28 C25 C26 C27 179.1(7) . . . . ?
C25 C26 C27 N7 0.4(8) . . . . ?
N8 C25 C28 C31 61.4(8) . . . . ?
C26 C25 C28 C31 -118.8(8) . . . . ?
N8 C25 C28 C29 -56.3(9) . . . . ?
C26 C25 C28 C29 123.6(8) . . . . ?
N8 C25 C28 C30 -176.6(7) . . . . ?
C26 C25 C28 C30 3.3(11) . . . . ?
C25 C28 C31 O4 60.3(8) . . . . ?
C29 C28 C31 O4 179.3(7) . . . . ?
C30 C28 C31 O4 -61.3(9) . . . . ?
N10 C33 C34 C35 -0.5(8) . . . . ?
C36 C33 C34 C35 177.5(7) . . . . ?
C33 C34 C35 N9 0.5(8) . . . . ?
N10 C33 C36 C39 -39.2(9) . . . . ?
C34 C33 C36 C39 143.0(8) . . . . ?
N10 C33 C36 C38 78.3(9) . . . . ?
C34 C33 C36 C38 -99.6(10) . . . . ?
N10 C33 C36 C37 -161.7(6) . . . . ?
C34 C33 C36 C37 20.5(11) . . . . ?
C33 C36 C39 O6 168.4(7) . . . . ?
C38 C36 C39 O6 49.3(10) . . . . ?
C37 C36 C39 O6 -68.7(10) . . . . ?
C36 C39 O6 C40 -163.8(10) . . . . ?
N12 C41 C42 C43 0.4(8) . . . . ?
C44 C41 C42 C43 178.6(7) . . . . ?
C41 C42 C43 N11 -0.1(8) . . . . ?
N12 C41 C44 C47A -158.0(10) . . . . ?
C42 C41 C44 C47A 24.0(12) . . . . ?
N12 C41 C44 C46 125.8(10) . . . . ?
C42 C41 C44 C46 -52.3(12) . . . . ?
N12 C41 C44 C45A -32.0(11) . . . . ?
C42 C41 C44 C45A 150.0(10) . . . . ?
N12 C41 C44 C45 -0.4(11) . . . . ?
C42 C41 C44 C45 -178.4(9) . . . . ?
N12 C41 C44 C47 -116.5(9) . . . . ?
C42 C41 C44 C47 65.4(11) . . . . ?
N12 C41 C44 C46A 85.7(10) . . . . ?
C42 C41 C44 C46A -92.4(10) . . . . ?
C26 C27 N7 N8 0.4(7) . . . . ?
C26 C27 N7 B2 176.7(6) . . . . ?
N9 B2 N7 C27 -2.8(9) . . . . ?
N11 B2 N7 C27 116.3(7) . . . . ?
N9 B2 N7 N8 173.2(5) . . . . ?
N11 B2 N7 N8 -67.7(7) . . . . ?
C26 C25 N8 N7 1.3(7) . . . . ?
C28 C25 N8 N7 -178.9(5) . . . . ?
C27 N7 N8 C25 -1.0(7) . . . . ?
B2 N7 N8 C25 -177.6(5) . . . . ?
C34 C35 N9 N10 -0.4(7) . . . . ?
C34 C35 N9 B2 -169.0(6) . . . . ?
N7 B2 N9 C35 85.3(8) . . . . ?
N11 B2 N9 C35 -33.0(9) . . . . ?
N7 B2 N9 N10 -82.3(6) . . . . ?
N11 B2 N9 N10 159.4(5) . . . . ?
C34 C33 N10 N9 0.3(7) . . . . ?
C36 C33 N10 N9 -178.0(5) . . . . ?
C35 N9 N10 C33 0.0(7) . . . . ?
B2 N9 N10 C33 169.9(5) . . . . ?
C42 C43 N11 N12 -0.2(7) . . . . ?
C42 C43 N11 B2 176.0(6) . . . . ?
N9 B2 N11 C43 115.7(7) . . . . ?
N7 B2 N11 C43 -2.0(9) . . . . ?
N9 B2 N11 N12 -68.4(7) . . . . ?
N7 B2 N11 N12 173.8(5) . . . . ?
C42 C41 N12 N11 -0.5(8) . . . . ?
C44 C41 N12 N11 -178.9(6) . . . . ?
C43 N11 N12 C41 0.4(7) . . . . ?
B2 N11 N12 C41 -176.2(6) . . . . ?
C28 C31 O4 C32 -164.2(8) . . . . ?
C48 O5 C47 C44 152.0(19) . . . . ?
C47A C44 C47 O5 -65.7(13) . . . . ?
C41 C44 C47 O5 -169.4(9) . . . . ?
C46 C44 C47 O5 -48.6(13) . . . . ?
C45A C44 C47 O5 80.1(11) . . . . ?
C45 C44 C47 O5 71.0(11) . . . . ?
C46A C44 C47 O5 -24.8(17) . . . . ?
C48A O5A C47A C44 169(3) . . . . ?
C41 C44 C47A O5A -164.1(11) . . . . ?
C46 C44 C47A O5A -56.3(13) . . . . ?
C45A C44 C47A O5A 69.8(14) . . . . ?
C45 C44 C47A O5A 44.3(15) . . . . ?
C47 C44 C47A O5A 106.5(16) . . . . ?
C46A C44 C47A O5A -48.1(14) . . . . ?
