#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305340.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_4305340
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Subramaniam Kuppuswamy'
'Sören Randoll'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai
Mumbai
Maharastra
400076
INDIA
;
_publ_contact_author_email       RMV@CHEM.IITB.AC.IN
_publ_contact_author_name        'Ramaswamy Murugavel'
_publ_section_title
;
Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to
Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate
Interaction in the Absence and Presence of 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6028
_journal_page_last               6039
_journal_paper_doi               10.1021/ic8003239
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H54 Ca1 N4 O9 P2'
_chemical_formula_sum            'C48 H54 Ca N4 O9 P2'
_chemical_formula_weight         932.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5565(3)
_cell_length_b                   16.4318(3)
_cell_length_c                   21.6158(4)
_cell_measurement_reflns_used    19121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5905
_cell_measurement_theta_min      2.9126
_cell_volume                     4728.63(16)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -56.00   -5.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346   45.0000  240.0000    0.0000    0.0000 51

  2 omega  -11.00   43.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346   75.0000  120.0000    0.0000    0.0000 54

  3 omega -101.00  -47.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346  -75.0000  120.0000    0.0000    0.0000 54

  4 omega  -60.00   -7.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346   75.0000  240.0000    0.0000    0.0000 53

  5 omega  -60.00   -8.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346   75.0000  120.0000    0.0000    0.0000 52

  6 omega    6.00   57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -45.0000  240.0000    0.0000    0.0000 51

  7 omega    8.00   54.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000    0.0000    0.0000    0.0000 46

  8 omega  -43.00    7.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -45.0000  240.0000    0.0000    0.0000 50

  9 omega  -35.00   -4.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  134.0000    1.0000    0.0000    0.0000 31

 10 omega  -43.00  -15.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000  240.0000    0.0000    0.0000 28

 11 omega   29.00   57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000  240.0000    0.0000    0.0000 28

 12 omega   48.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   75.0000    0.0000    0.0000    0.0000 43

 13 omega  -43.00   12.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000    0.0000    0.0000    0.0000 55

;
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_orient_matrix_UB_11      -0.0504261924
_diffrn_orient_matrix_UB_12      -0.0019966781
_diffrn_orient_matrix_UB_13      0.0045562021
_diffrn_orient_matrix_UB_21      -0.0100122578
_diffrn_orient_matrix_UB_22      -0.0315086728
_diffrn_orient_matrix_UB_23      -0.0227733229
_diffrn_orient_matrix_UB_31      0.0141149819
_diffrn_orient_matrix_UB_32      -0.0294082767
_diffrn_orient_matrix_UB_33      0.0240249096
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.31.5 
(release 28-08-2006 CrysAlis171 .NET) (compiled Aug 28 2006,13:05:05) 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+4.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6615
_reflns_number_total             8309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003239-file003_5.cif
_cod_data_source_block           newrm103a
_cod_database_code               4305340
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
Ca1 Ca 0.20229(3) 0.57648(3) 0.56408(2) 0.01546(11) Uani 1 1 d . . .
P1 P 0.08044(4) 0.39185(3) 0.47810(3) 0.01677(13) Uani 1 1 d . . .
P2 P 0.12365(4) 0.65542(4) 0.41034(3) 0.01761(14) Uani 1 1 d . . .
O1 O 0.02753(11) 0.60845(9) 0.55145(7) 0.0203(3) Uani 1 1 d . . .
O2 O 0.13504(11) 0.47183(9) 0.48564(7) 0.0169(3) Uani 1 1 d . . .
O3 O 0.10003(11) 0.34785(9) 0.54355(7) 0.0222(4) Uani 1 1 d . . .
O4 O 0.14408(11) 0.33984(9) 0.43561(7) 0.0220(4) Uani 1 1 d . . .
O5 O 0.19704(11) 0.64884(9) 0.47043(7) 0.0190(3) Uani 1 1 d . . .
O6 O 0.08522(12) 0.56799(10) 0.38825(7) 0.0256(4) Uani 1 1 d . . .
O7 O 0.03640(11) 0.71240(10) 0.40883(7) 0.0228(4) Uani 1 1 d . . .
O8 O 0.18357(12) 0.68295(9) 0.35643(7) 0.0214(4) Uani 1 1 d . . .
N1 N 0.34782(14) 0.46330(12) 0.59033(9) 0.0215(4) Uani 1 1 d . . .
N2 N 0.38564(14) 0.61915(12) 0.55640(9) 0.0206(4) Uani 1 1 d . . .
N3 N 0.29416(14) 0.61079(12) 0.68311(9) 0.0220(4) Uani 1 1 d . . .
N4 N 0.19535(14) 0.72526(12) 0.60384(9) 0.0222(4) Uani 1 1 d . . .
C1 C 0.10604(17) 0.27206(14) 0.39887(11) 0.0229(5) Uani 1 1 d . . .
C2 C 0.12871(19) 0.19450(15) 0.42329(12) 0.0303(6) Uani 1 1 d . . .
C3 C 0.0954(2) 0.12917(17) 0.38337(15) 0.0412(7) Uani 1 1 d . . .
H3 H 0.1091 0.0752 0.3983 0.049 Uiso 1 1 calc R . .
C4 C 0.0435(2) 0.14089(18) 0.32310(14) 0.0442(8) Uani 1 1 d . . .
H4 H 0.0214 0.0953 0.2971 0.053 Uiso 1 1 calc R . .
C5 C 0.0232(2) 0.21869(17) 0.30022(13) 0.0361(7) Uani 1 1 d . . .
H5 H -0.0131 0.2261 0.2585 0.043 Uiso 1 1 calc R . .
C6 C 0.05501(18) 0.28644(16) 0.33726(12) 0.0270(6) Uani 1 1 d . . .
C7 C 0.1902(2) 0.18000(16) 0.48857(13) 0.0366(7) Uani 1 1 d . . .
H7 H 0.2075 0.2343 0.5085 0.044 Uiso 1 1 calc R . .
C8 C 0.2884(2) 0.13602(18) 0.48563(16) 0.0474(8) Uani 1 1 d . . .
H8A H 0.3264 0.1278 0.5284 0.071 Uiso 1 1 calc R . .
H8B H 0.3282 0.1689 0.4616 0.071 Uiso 1 1 calc R . .
H8C H 0.2736 0.0831 0.4650 0.071 Uiso 1 1 calc R . .
C9 C 0.1302(2) 0.1331(2) 0.53007(15) 0.0509(8) Uani 1 1 d . . .
H9A H 0.1719 0.1247 0.5718 0.076 Uiso 1 1 calc R . .
H9B H 0.1102 0.0802 0.5108 0.076 Uiso 1 1 calc R . .
H9C H 0.0702 0.1642 0.5342 0.076 Uiso 1 1 calc R . .
C10 C 0.0432(2) 0.37148(16) 0.31039(12) 0.0309(6) Uani 1 1 d . . .
H10 H 0.0344 0.4089 0.3454 0.037 Uiso 1 1 calc R . .
C11 C -0.0472(2) 0.3833(2) 0.25743(14) 0.0494(8) Uani 1 1 d . . .
H11A H -0.0492 0.4397 0.2427 0.074 Uiso 1 1 calc R . .
H11B H -0.1089 0.3710 0.2730 0.074 Uiso 1 1 calc R . .
H11C H -0.0417 0.3466 0.2225 0.074 Uiso 1 1 calc R . .
C12 C 0.1386(2) 0.3968(2) 0.28866(15) 0.0497(8) Uani 1 1 d . . .
H12A H 0.1305 0.4521 0.2713 0.075 Uiso 1 1 calc R . .
H12B H 0.1520 0.3591 0.2561 0.075 Uiso 1 1 calc R . .
H12C H 0.1949 0.3958 0.3245 0.075 Uiso 1 1 calc R . .
C13 C 0.15723(17) 0.74824(15) 0.31487(11) 0.0225(5) Uani 1 1 d . . .
C14 C 0.18197(18) 0.82697(15) 0.33603(11) 0.0264(6) Uani 1 1 d . . .
C15 C 0.1566(2) 0.88986(16) 0.29258(12) 0.0324(6) Uani 1 1 d . . .
H15 H 0.1715 0.9444 0.3056 0.039 Uiso 1 1 calc R . .
C16 C 0.1103(2) 0.87464(17) 0.23128(13) 0.0347(7) Uani 1 1 d . . .
H16 H 0.0925 0.9186 0.2028 0.042 Uiso 1 1 calc R . .
C17 C 0.0898(2) 0.79590(17) 0.21127(12) 0.0321(6) Uani 1 1 d . . .
H17 H 0.0585 0.7861 0.1688 0.039 Uiso 1 1 calc R . .
C18 C 0.11409(18) 0.73001(15) 0.25235(11) 0.0254(5) Uani 1 1 d . . .
C19 C 0.2380(2) 0.84448(16) 0.40202(12) 0.0365(7) Uani 1 1 d . . .
H19 H 0.2407 0.7930 0.4269 0.044 Uiso 1 1 calc R . .
C20 C 0.3453(3) 0.8709(3) 0.40147(18) 0.0749(12) Uani 1 1 d . . .
H20A H 0.3790 0.8292 0.3805 0.112 Uiso 1 1 calc R . .
H20B H 0.3815 0.8780 0.4449 0.112 Uiso 1 1 calc R . .
H20C H 0.3447 0.9225 0.3787 0.112 Uiso 1 1 calc R . .
C21 C 0.1856(3) 0.9074(2) 0.43413(17) 0.0761(12) Uani 1 1 d . . .
H21A H 0.2239 0.9171 0.4767 0.114 Uiso 1 1 calc R . .
H21B H 0.1181 0.8881 0.4368 0.114 Uiso 1 1 calc R . .
H21C H 0.1805 0.9582 0.4100 0.114 Uiso 1 1 calc R . .
C22 C 0.1022(2) 0.64223(16) 0.23062(12) 0.0317(6) Uani 1 1 d . . .
H22 H 0.0782 0.6100 0.2641 0.038 Uiso 1 1 calc R . .
C23 C 0.0267(2) 0.6307(2) 0.16893(13) 0.0456(8) Uani 1 1 d . . .
H23A H 0.0227 0.5728 0.1577 0.068 Uiso 1 1 calc R . .
H23B H 0.0486 0.6619 0.1353 0.068 Uiso 1 1 calc R . .
H23C H -0.0396 0.6499 0.1743 0.068 Uiso 1 1 calc R . .
C24 C 0.2047(2) 0.60899(19) 0.22346(13) 0.0423(7) Uani 1 1 d . . .
H24A H 0.1976 0.5522 0.2094 0.063 Uiso 1 1 calc R . .
H24B H 0.2511 0.6119 0.2641 0.063 Uiso 1 1 calc R . .
H24C H 0.2312 0.6415 0.1923 0.063 Uiso 1 1 calc R . .
C25 C 0.33210(19) 0.38816(15) 0.60829(11) 0.0279(6) Uani 1 1 d . . .
H25 H 0.2648 0.3719 0.6081 0.033 Uiso 1 1 calc R . .
C26 C 0.4087(2) 0.33091(16) 0.62759(12) 0.0338(6) Uani 1 1 d . . .
H26 H 0.3935 0.2781 0.6411 0.041 Uiso 1 1 calc R . .
C27 C 0.5056(2) 0.35287(17) 0.62655(12) 0.0344(6) Uani 1 1 d . . .
H27 H 0.5588 0.3154 0.6398 0.041 Uiso 1 1 calc R . .
C28 C 0.52628(18) 0.43072(16) 0.60595(11) 0.0265(6) Uani 1 1 d . . .
C29 C 0.44450(17) 0.48493(15) 0.58911(10) 0.0206(5) Uani 1 1 d . . .
C30 C 0.62499(18) 0.45544(18) 0.59933(12) 0.0327(6) Uani 1 1 d . . .
H30 H 0.6795 0.4187 0.6108 0.039 Uiso 1 1 calc R . .
C31 C 0.64228(18) 0.52936(18) 0.57738(11) 0.0308(6) Uani 1 1 d . . .
H31 H 0.7080 0.5434 0.5719 0.037 Uiso 1 1 calc R . .
C32 C 0.56245(17) 0.58726(16) 0.56219(10) 0.0253(6) Uani 1 1 d . . .
C33 C 0.46388(17) 0.56598(15) 0.56901(10) 0.0202(5) Uani 1 1 d . . .
C34 C 0.57799(18) 0.66593(17) 0.54080(11) 0.0291(6) Uani 1 1 d . . .
H34 H 0.6430 0.6826 0.5356 0.035 Uiso 1 1 calc R . .
C35 C 0.49877(19) 0.71828(17) 0.52749(11) 0.0302(6) Uani 1 1 d . . .
H35 H 0.5078 0.7715 0.5124 0.036 Uiso 1 1 calc R . .
C36 C 0.40393(18) 0.69256(15) 0.53639(11) 0.0254(5) Uani 1 1 d . . .
H36 H 0.3497 0.7300 0.5275 0.030 Uiso 1 1 calc R . .
C37 C 0.34126(18) 0.55593(15) 0.72355(11) 0.0257(5) Uani 1 1 d . . .
H37 H 0.3366 0.5004 0.7112 0.031 Uiso 1 1 calc R . .
C38 C 0.39706(19) 0.57487(16) 0.78294(11) 0.0287(6) Uani 1 1 d . . .
H38 H 0.4299 0.5331 0.8096 0.034 Uiso 1 1 calc R . .
C39 C 0.40378(18) 0.65409(16) 0.80223(11) 0.0276(6) Uani 1 1 d . . .
H39 H 0.4420 0.6684 0.8422 0.033 Uiso 1 1 calc R . .
C40 C 0.35343(17) 0.71412(15) 0.76215(11) 0.0248(5) Uani 1 1 d . . .
C41 C 0.30005(16) 0.68936(14) 0.70271(11) 0.0204(5) Uani 1 1 d . . .
C42 C 0.35508(19) 0.79819(16) 0.78000(12) 0.0316(6) Uani 1 1 d . . .
H42 H 0.3923 0.8144 0.8198 0.038 Uiso 1 1 calc R . .
C43 C 0.3047(2) 0.85443(16) 0.74115(12) 0.0322(6) Uani 1 1 d . . .
H43 H 0.3059 0.9097 0.7542 0.039 Uiso 1 1 calc R . .
C44 C 0.24925(18) 0.83225(15) 0.68045(12) 0.0268(6) Uani 1 1 d . . .
C45 C 0.24709(16) 0.75040(14) 0.66056(11) 0.0211(5) Uani 1 1 d . . .
C46 C 0.19510(19) 0.88856(16) 0.63888(13) 0.0326(6) Uani 1 1 d . . .
H46 H 0.1960 0.9446 0.6498 0.039 Uiso 1 1 calc R . .
C47 C 0.14112(19) 0.86309(15) 0.58269(12) 0.0307(6) Uani 1 1 d . . .
H47 H 0.1026 0.9007 0.5547 0.037 Uiso 1 1 calc R . .
C48 C 0.14319(18) 0.78094(15) 0.56673(12) 0.0267(6) Uani 1 1 d . . .
H48 H 0.1054 0.7639 0.5273 0.032 Uiso 1 1 calc R . .
O9 O 0.13523(12) 0.47851(10) 0.63293(7) 0.0258(4) Uani 1 1 d . . .
H3A H 0.0357 0.3183 0.5587 0.103 Uiso 1 1 d . . .
H6A H 0.1046 0.5308 0.4186 0.070 Uiso 1 1 d . . .
H9A H 0.1157 0.4355 0.6080 0.079 Uiso 1 1 d . . .
H9B H 0.0794 0.4938 0.6421 0.093 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'
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'
P P 0.1023 0.0942 '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
O5 Ca1 O1 85.51(5) . . ?
O5 Ca1 O2 79.18(5) . . ?
O1 Ca1 O2 81.08(5) . . ?
O5 Ca1 O9 153.61(6) . . ?
O1 Ca1 O9 75.15(5) . . ?
O2 Ca1 O9 80.22(5) . . ?
O5 Ca1 N4 79.09(6) . . ?
O1 Ca1 N4 74.59(6) . . ?
O2 Ca1 N4 148.39(6) . . ?
O9 Ca1 N4 111.85(6) . . ?
O5 Ca1 N2 71.52(6) . . ?
O1 Ca1 N2 149.99(6) . . ?
O2 Ca1 N2 112.05(6) . . ?
O9 Ca1 N2 132.24(6) . . ?
N4 Ca1 N2 82.13(6) . . ?
O5 Ca1 N1 115.80(6) . . ?
O1 Ca1 N1 147.83(6) . . ?
O2 Ca1 N1 79.88(5) . . ?
O9 Ca1 N1 76.23(6) . . ?
N4 Ca1 N1 130.60(6) . . ?
N2 Ca1 N1 62.07(6) . . ?
O5 Ca1 N3 130.76(6) . . ?
O1 Ca1 N3 109.40(6) . . ?
O2 Ca1 N3 147.75(6) . . ?
O9 Ca1 N3 73.66(6) . . ?
N4 Ca1 N3 61.78(6) . . ?
N2 Ca1 N3 74.43(6) . . ?
N1 Ca1 N3 75.84(6) . . ?
O5 Ca1 P2 17.39(4) . . ?
O1 Ca1 P2 72.29(4) . . ?
O2 Ca1 P2 66.62(4) . . ?
O9 Ca1 P2 136.24(4) . . ?
N4 Ca1 P2 86.70(4) . . ?
N2 Ca1 P2 87.92(4) . . ?
N1 Ca1 P2 122.00(4) . . ?
N3 Ca1 P2 145.28(5) . . ?
O1 P1 O2 118.42(9) 3_566 . ?
O1 P1 O3 111.91(9) 3_566 . ?
O2 P1 O3 108.05(9) . . ?
O1 P1 O4 110.04(9) 3_566 . ?
O2 P1 O4 102.66(8) . . ?
O3 P1 O4 104.55(9) . . ?
O5 P2 O7 117.34(9) . . ?
O5 P2 O6 109.18(9) . . ?
O7 P2 O6 110.38(9) . . ?
O5 P2 O8 107.96(9) . . ?
O7 P2 O8 108.19(9) . . ?
O6 P2 O8 102.77(9) . . ?
O5 P2 Ca1 28.09(6) . . ?
O7 P2 Ca1 110.18(6) . . ?
O6 P2 Ca1 88.52(6) . . ?
O8 P2 Ca1 132.89(6) . . ?
P1 O1 Ca1 157.64(10) 3_566 . ?
P1 O2 Ca1 142.70(9) . . ?
P1 O3 H3A 117.61(12) . . ?
C1 O4 P1 124.07(14) . . ?
P2 O5 Ca1 134.52(9) . . ?
P2 O6 H6A 111.38(13) . . ?
C13 O8 P2 125.31(14) . . ?
C25 N1 C29 117.2(2) . . ?
C25 N1 Ca1 123.64(16) . . ?
C29 N1 Ca1 119.00(15) . . ?
C36 N2 C33 117.7(2) . . ?
C36 N2 Ca1 120.30(15) . . ?
C33 N2 Ca1 121.92(15) . . ?
C37 N3 C41 116.5(2) . . ?
C37 N3 Ca1 124.22(16) . . ?
C41 N3 Ca1 119.09(15) . . ?
C48 N4 C45 117.5(2) . . ?
C48 N4 Ca1 119.76(15) . . ?
C45 N4 Ca1 122.71(15) . . ?
C2 C1 C6 123.3(2) . . ?
C2 C1 O4 118.6(2) . . ?
C6 C1 O4 117.8(2) . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 C7 122.7(2) . . ?
C3 C2 C7 120.7(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 C10 121.3(2) . . ?
C1 C6 C10 121.3(2) . . ?
C2 C7 C8 111.5(2) . . ?
C2 C7 C9 111.5(2) . . ?
C8 C7 C9 110.5(2) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 109.8(2) . . ?
C6 C10 C11 114.7(2) . . ?
C12 C10 C11 110.2(2) . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 123.2(2) . . ?
C14 C13 O8 119.0(2) . . ?
C18 C13 O8 117.7(2) . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 C19 122.3(2) . . ?
C15 C14 C19 120.7(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 116.9(2) . . ?
C17 C18 C22 122.7(2) . . ?
C13 C18 C22 120.2(2) . . ?
C21 C19 C14 111.8(3) . . ?
C21 C19 C20 110.2(3) . . ?
C14 C19 C20 111.0(2) . . ?
C21 C19 H19 107.9 . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 109.0(2) . . ?
C18 C22 C23 113.7(2) . . ?
C24 C22 C23 109.8(2) . . ?
C18 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 124.1(2) . . ?
N1 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 118.5(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C30 122.6(2) . . ?
C29 C28 C30 119.8(2) . . ?
N1 C29 C28 122.7(2) . . ?
N1 C29 C33 118.5(2) . . ?
C28 C29 C33 118.7(2) . . ?
C31 C30 C28 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C28 C30 H30 119.3 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C34 C32 C33 117.7(2) . . ?
C34 C32 C31 122.3(2) . . ?
C33 C32 C31 120.0(2) . . ?
N2 C33 C32 122.4(2) . . ?
N2 C33 C29 118.3(2) . . ?
C32 C33 C29 119.3(2) . . ?
C35 C34 C32 119.3(2) . . ?
C35 C34 H34 120.3 . . ?
C32 C34 H34 120.3 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N2 C36 C35 123.7(2) . . ?
N2 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N3 C37 C38 124.2(2) . . ?
N3 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C39 C38 C37 119.1(2) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 119.0(2) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 117.8(2) . . ?
C39 C40 C42 122.0(2) . . ?
C41 C40 C42 120.2(2) . . ?
N3 C41 C40 123.3(2) . . ?
N3 C41 C45 118.0(2) . . ?
C40 C41 C45 118.7(2) . . ?
C43 C42 C40 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C40 C42 H42 119.5 . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C46 C44 C45 117.2(2) . . ?
C46 C44 C43 122.8(2) . . ?
C45 C44 C43 120.0(2) . . ?
N4 C45 C44 122.9(2) . . ?
N4 C45 C41 117.8(2) . . ?
C44 C45 C41 119.2(2) . . ?
C47 C46 C44 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C44 C46 H46 120.0 . . ?
C46 C47 C48 119.1(2) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
N4 C48 C47 123.4(2) . . ?
N4 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
Ca1 O9 H9A 104.49(12) . . ?
Ca1 O9 H9B 112.84(13) . . ?
H9A O9 H9B 101.33(16) . . ?
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
Ca1 O5 2.3372(15) . ?
Ca1 O1 2.3914(15) . ?
Ca1 O2 2.4658(15) . ?
Ca1 O9 2.4786(16) . ?
Ca1 N4 2.5989(19) . ?
Ca1 N2 2.6179(19) . ?
Ca1 N1 2.6928(19) . ?
Ca1 N3 2.6980(19) . ?
Ca1 P2 3.5392(7) . ?
P1 O1 1.4825(16) 3_566 ?
P1 O2 1.5021(15) . ?
P1 O3 1.5661(16) . ?
P1 O4 1.6178(16) . ?
P2 O5 1.4835(16) . ?
P2 O7 1.5040(16) . ?
P2 O6 1.5716(17) . ?
P2 O8 1.6062(16) . ?
O1 P1 1.4825(16) 3_566 ?
O3 H3A 1.1015(15) . ?
O4 C1 1.408(3) . ?
O6 H6A 0.8986(15) . ?
O8 C13 1.402(3) . ?
N1 C25 1.324(3) . ?
N1 C29 1.363(3) . ?
N2 C36 1.321(3) . ?
N2 C33 1.361(3) . ?
N3 C37 1.332(3) . ?
N3 C41 1.356(3) . ?
N4 C48 1.329(3) . ?
N4 C45 1.357(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.398(4) . ?
C2 C7 1.516(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.510(4) . ?
C7 C8 1.527(4) . ?
C7 C9 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.515(4) . ?
C10 C11 1.523(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.512(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(4) . ?
C19 C21 1.497(4) . ?
C19 C20 1.521(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(4) . ?
C22 C23 1.532(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(3) . ?
C28 C30 1.431(4) . ?
C29 C33 1.440(3) . ?
C30 C31 1.341(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.432(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.402(4) . ?
C32 C33 1.416(3) . ?
C34 C35 1.364(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(3) . ?
C40 C42 1.433(4) . ?
C41 C45 1.451(3) . ?
C42 C43 1.345(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.431(3) . ?
C43 H43 0.9500 . ?
C44 C46 1.398(4) . ?
C44 C45 1.411(3) . ?
C46 C47 1.360(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O9 H9A 0.8983(16) . ?
O9 H9B 0.8550(16) . ?
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
O1 Ca1 P2 O5 138.12(14) . . . . ?
O2 Ca1 P2 O5 -134.13(14) . . . . ?
O9 Ca1 P2 O5 -178.14(14) . . . . ?
N4 Ca1 P2 O5 63.25(14) . . . . ?
N2 Ca1 P2 O5 -18.98(13) . . . . ?
N1 Ca1 P2 O5 -73.86(14) . . . . ?
N3 Ca1 P2 O5 39.42(15) . . . . ?
O5 Ca1 P2 O7 -110.52(15) . . . . ?
O1 Ca1 P2 O7 27.60(8) . . . . ?
O2 Ca1 P2 O7 115.35(8) . . . . ?
O9 Ca1 P2 O7 71.34(9) . . . . ?
N4 Ca1 P2 O7 -47.27(8) . . . . ?
N2 Ca1 P2 O7 -129.50(8) . . . . ?
N1 Ca1 P2 O7 175.62(9) . . . . ?
N3 Ca1 P2 O7 -71.11(11) . . . . ?
O5 Ca1 P2 O6 138.28(15) . . . . ?
O1 Ca1 P2 O6 -83.59(8) . . . . ?
O2 Ca1 P2 O6 4.15(7) . . . . ?
O9 Ca1 P2 O6 -39.86(9) . . . . ?
N4 Ca1 P2 O6 -158.47(8) . . . . ?
N2 Ca1 P2 O6 119.30(8) . . . . ?
N1 Ca1 P2 O6 64.43(8) . . . . ?
N3 Ca1 P2 O6 177.70(10) . . . . ?
O5 Ca1 P2 O8 32.16(15) . . . . ?
O1 Ca1 P2 O8 170.28(10) . . . . ?
O2 Ca1 P2 O8 -101.97(10) . . . . ?
O9 Ca1 P2 O8 -145.98(10) . . . . ?
N4 Ca1 P2 O8 95.41(10) . . . . ?
N2 Ca1 P2 O8 13.18(10) . . . . ?
N1 Ca1 P2 O8 -41.69(10) . . . . ?
N3 Ca1 P2 O8 71.58(12) . . . . ?
O5 Ca1 O1 P1 64.2(3) . . . 3_566 ?
O2 Ca1 O1 P1 -15.6(3) . . . 3_566 ?
O9 Ca1 O1 P1 -97.7(3) . . . 3_566 ?
N4 Ca1 O1 P1 144.1(3) . . . 3_566 ?
N2 Ca1 O1 P1 103.6(3) . . . 3_566 ?
N1 Ca1 O1 P1 -69.9(3) . . . 3_566 ?
N3 Ca1 O1 P1 -164.0(2) . . . 3_566 ?
P2 Ca1 O1 P1 52.6(2) . . . 3_566 ?
O1 P1 O2 Ca1 103.77(15) 3_566 . . . ?
O3 P1 O2 Ca1 -24.72(17) . . . . ?
O4 P1 O2 Ca1 -134.84(14) . . . . ?
O5 Ca1 O2 P1 -162.18(15) . . . . ?
O1 Ca1 O2 P1 -75.09(14) . . . . ?
O9 Ca1 O2 P1 1.25(14) . . . . ?
N4 Ca1 O2 P1 -114.88(15) . . . . ?
N2 Ca1 O2 P1 133.01(14) . . . . ?
N1 Ca1 O2 P1 78.86(15) . . . . ?
N3 Ca1 O2 P1 37.3(2) . . . . ?
P2 Ca1 O2 P1 -149.57(15) . . . . ?
O1 P1 O4 C1 -31.4(2) 3_566 . . . ?
O2 P1 O4 C1 -158.33(17) . . . . ?
O3 P1 O4 C1 88.95(18) . . . . ?
O7 P2 O5 Ca1 81.72(14) . . . . ?
O6 P2 O5 Ca1 -44.78(15) . . . . ?
O8 P2 O5 Ca1 -155.80(11) . . . . ?
O1 Ca1 O5 P2 -39.63(13) . . . . ?
O2 Ca1 O5 P2 42.12(12) . . . . ?
O9 Ca1 O5 P2 2.9(2) . . . . ?
N4 Ca1 O5 P2 -114.78(13) . . . . ?
N2 Ca1 O5 P2 159.96(14) . . . . ?
N1 Ca1 O5 P2 115.20(13) . . . . ?
N3 Ca1 O5 P2 -151.48(11) . . . . ?
O5 P2 O8 C13 -128.79(18) . . . . ?
O7 P2 O8 C13 -0.9(2) . . . . ?
O6 P2 O8 C13 115.90(18) . . . . ?
Ca1 P2 O8 C13 -144.07(15) . . . . ?
O5 Ca1 N1 C25 -132.59(17) . . . . ?
O1 Ca1 N1 C25 -5.4(2) . . . . ?
O2 Ca1 N1 C25 -59.93(18) . . . . ?
O9 Ca1 N1 C25 22.37(17) . . . . ?
N4 Ca1 N1 C25 129.50(17) . . . . ?
N2 Ca1 N1 C25 178.32(19) . . . . ?
N3 Ca1 N1 C25 98.67(18) . . . . ?
P2 Ca1 N1 C25 -114.00(17) . . . . ?
O5 Ca1 N1 C29 51.69(17) . . . . ?
O1 Ca1 N1 C29 178.93(13) . . . . ?
O2 Ca1 N1 C29 124.35(16) . . . . ?
O9 Ca1 N1 C29 -153.36(16) . . . . ?
N4 Ca1 N1 C29 -46.22(18) . . . . ?
N2 Ca1 N1 C29 2.60(14) . . . . ?
N3 Ca1 N1 C29 -77.06(15) . . . . ?
P2 Ca1 N1 C29 70.28(16) . . . . ?
O5 Ca1 N2 C36 41.69(16) . . . . ?
O1 Ca1 N2 C36 -0.2(2) . . . . ?
O2 Ca1 N2 C36 111.26(17) . . . . ?
O9 Ca1 N2 C36 -151.84(15) . . . . ?
N4 Ca1 N2 C36 -39.38(17) . . . . ?
N1 Ca1 N2 C36 175.85(19) . . . . ?
N3 Ca1 N2 C36 -102.19(17) . . . . ?
P2 Ca1 N2 C36 47.57(16) . . . . ?
O5 Ca1 N2 C33 -134.35(17) . . . . ?
O1 Ca1 N2 C33 -176.29(14) . . . . ?
O2 Ca1 N2 C33 -64.77(17) . . . . ?
O9 Ca1 N2 C33 32.12(19) . . . . ?
N4 Ca1 N2 C33 144.58(17) . . . . ?
N1 Ca1 N2 C33 -0.19(15) . . . . ?
N3 Ca1 N2 C33 81.77(16) . . . . ?
P2 Ca1 N2 C33 -128.47(16) . . . . ?
O5 Ca1 N3 C37 -139.76(17) . . . . ?
O1 Ca1 N3 C37 119.06(18) . . . . ?
O2 Ca1 N3 C37 14.6(2) . . . . ?
O9 Ca1 N3 C37 51.80(18) . . . . ?
N4 Ca1 N3 C37 178.5(2) . . . . ?
N2 Ca1 N3 C37 -92.19(18) . . . . ?
N1 Ca1 N3 C37 -27.73(18) . . . . ?
P2 Ca1 N3 C37 -154.27(15) . . . . ?
O5 Ca1 N3 C41 35.25(19) . . . . ?
O1 Ca1 N3 C41 -65.93(17) . . . . ?
O2 Ca1 N3 C41 -170.41(14) . . . . ?
O9 Ca1 N3 C41 -133.20(17) . . . . ?
N4 Ca1 N3 C41 -6.51(15) . . . . ?
N2 Ca1 N3 C41 82.82(16) . . . . ?
N1 Ca1 N3 C41 147.28(17) . . . . ?
P2 Ca1 N3 C41 20.7(2) . . . . ?
O5 Ca1 N4 C48 34.23(17) . . . . ?
O1 Ca1 N4 C48 -54.07(17) . . . . ?
O2 Ca1 N4 C48 -13.1(2) . . . . ?
O9 Ca1 N4 C48 -120.68(17) . . . . ?
N2 Ca1 N4 C48 106.81(18) . . . . ?
N1 Ca1 N4 C48 148.98(16) . . . . ?
N3 Ca1 N4 C48 -176.69(19) . . . . ?
P2 Ca1 N4 C48 18.46(17) . . . . ?
O5 Ca1 N4 C45 -142.56(18) . . . . ?
O1 Ca1 N4 C45 129.14(18) . . . . ?
O2 Ca1 N4 C45 170.12(15) . . . . ?
O9 Ca1 N4 C45 62.53(18) . . . . ?
N2 Ca1 N4 C45 -69.98(17) . . . . ?
N1 Ca1 N4 C45 -27.8(2) . . . . ?
N3 Ca1 N4 C45 6.52(16) . . . . ?
P2 Ca1 N4 C45 -158.33(17) . . . . ?
P1 O4 C1 C2 -98.2(2) . . . . ?
P1 O4 C1 C6 87.6(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
O4 C1 C2 C3 -175.5(2) . . . . ?
C6 C1 C2 C7 175.7(2) . . . . ?
O4 C1 C2 C7 1.8(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 -177.1(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
C4 C5 C6 C10 173.2(3) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
O4 C1 C6 C5 176.2(2) . . . . ?
C2 C1 C6 C10 -172.5(2) . . . . ?
O4 C1 C6 C10 1.5(3) . . . . ?
C1 C2 C7 C8 -116.7(3) . . . . ?
C3 C2 C7 C8 60.5(3) . . . . ?
C1 C2 C7 C9 119.3(3) . . . . ?
C3 C2 C7 C9 -63.4(3) . . . . ?
C5 C6 C10 C12 -94.0(3) . . . . ?
C1 C6 C10 C12 80.5(3) . . . . ?
C5 C6 C10 C11 30.8(3) . . . . ?
C1 C6 C10 C11 -154.8(2) . . . . ?
P2 O8 C13 C14 79.2(3) . . . . ?
P2 O8 C13 C18 -105.7(2) . . . . ?
C18 C13 C14 C15 3.6(4) . . . . ?
O8 C13 C14 C15 178.4(2) . . . . ?
C18 C13 C14 C19 -173.7(2) . . . . ?
O8 C13 C14 C19 1.1(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C19 C14 C15 C16 176.5(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 1.9(4) . . . . ?
C16 C17 C18 C22 -173.8(2) . . . . ?
C14 C13 C18 C17 -4.1(4) . . . . ?
O8 C13 C18 C17 -179.0(2) . . . . ?
C14 C13 C18 C22 171.7(2) . . . . ?
O8 C13 C18 C22 -3.2(3) . . . . ?
C13 C14 C19 C21 -128.6(3) . . . . ?
C15 C14 C19 C21 54.2(4) . . . . ?
C13 C14 C19 C20 107.9(3) . . . . ?
C15 C14 C19 C20 -69.3(3) . . . . ?
C17 C18 C22 C24 100.6(3) . . . . ?
C13 C18 C22 C24 -75.0(3) . . . . ?
C17 C18 C22 C23 -22.3(3) . . . . ?
C13 C18 C22 C23 162.2(2) . . . . ?
C29 N1 C25 C26 1.8(3) . . . . ?
Ca1 N1 C25 C26 -173.96(18) . . . . ?
N1 C25 C26 C27 -1.6(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C29 2.3(4) . . . . ?
C26 C27 C28 C30 -175.3(2) . . . . ?
C25 N1 C29 C28 0.1(3) . . . . ?
Ca1 N1 C29 C28 176.10(16) . . . . ?
C25 N1 C29 C33 179.2(2) . . . . ?
Ca1 N1 C29 C33 -4.8(3) . . . . ?
C27 C28 C29 N1 -2.2(3) . . . . ?
C30 C28 C29 N1 175.5(2) . . . . ?
C27 C28 C29 C33 178.7(2) . . . . ?
C30 C28 C29 C33 -3.6(3) . . . . ?
C27 C28 C30 C31 177.6(2) . . . . ?
C29 C28 C30 C31 0.0(4) . . . . ?
C28 C30 C31 C32 2.5(4) . . . . ?
C30 C31 C32 C34 178.2(2) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C36 N2 C33 C32 0.9(3) . . . . ?
Ca1 N2 C33 C32 176.99(15) . . . . ?
C36 N2 C33 C29 -178.2(2) . . . . ?
Ca1 N2 C33 C29 -2.1(3) . . . . ?
C34 C32 C33 N2 -0.9(3) . . . . ?
C31 C32 C33 N2 178.7(2) . . . . ?
C34 C32 C33 C29 178.2(2) . . . . ?
C31 C32 C33 C29 -2.2(3) . . . . ?
N1 C29 C33 N2 4.6(3) . . . . ?
C28 C29 C33 N2 -176.3(2) . . . . ?
N1 C29 C33 C32 -174.53(19) . . . . ?
C28 C29 C33 C32 4.6(3) . . . . ?
C33 C32 C34 C35 -0.1(3) . . . . ?
C31 C32 C34 C35 -179.6(2) . . . . ?
C32 C34 C35 C36 0.9(4) . . . . ?
C33 N2 C36 C35 0.1(3) . . . . ?
Ca1 N2 C36 C35 -176.13(18) . . . . ?
C34 C35 C36 N2 -1.0(4) . . . . ?
C41 N3 C37 C38 -1.6(3) . . . . ?
Ca1 N3 C37 C38 173.49(18) . . . . ?
N3 C37 C38 C39 0.9(4) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 -1.6(3) . . . . ?
C38 C39 C40 C42 178.4(2) . . . . ?
C37 N3 C41 C40 0.7(3) . . . . ?
Ca1 N3 C41 C40 -174.71(17) . . . . ?
C37 N3 C41 C45 -178.2(2) . . . . ?
Ca1 N3 C41 C45 6.4(3) . . . . ?
C39 C40 C41 N3 0.9(3) . . . . ?
C42 C40 C41 N3 -179.1(2) . . . . ?
C39 C40 C41 C45 179.8(2) . . . . ?
C42 C40 C41 C45 -0.2(3) . . . . ?
C39 C40 C42 C43 -178.8(2) . . . . ?
C41 C40 C42 C43 1.2(4) . . . . ?
C40 C42 C43 C44 -1.0(4) . . . . ?
C42 C43 C44 C46 179.4(3) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C48 N4 C45 C44 -1.5(3) . . . . ?
Ca1 N4 C45 C44 175.37(17) . . . . ?
C48 N4 C45 C41 176.9(2) . . . . ?
Ca1 N4 C45 C41 -6.2(3) . . . . ?
C46 C44 C45 N4 -0.1(4) . . . . ?
C43 C44 C45 N4 179.5(2) . . . . ?
C46 C44 C45 C41 -178.5(2) . . . . ?
C43 C44 C45 C41 1.1(4) . . . . ?
N3 C41 C45 N4 -0.4(3) . . . . ?
C40 C41 C45 N4 -179.4(2) . . . . ?
N3 C41 C45 C44 178.0(2) . . . . ?
C40 C41 C45 C44 -0.9(3) . . . . ?
C45 C44 C46 C47 1.8(4) . . . . ?
C43 C44 C46 C47 -177.8(3) . . . . ?
C44 C46 C47 C48 -1.8(4) . . . . ?
C45 N4 C48 C47 1.4(4) . . . . ?
Ca1 N4 C48 C47 -175.51(19) . . . . ?
C46 C47 C48 N4 0.2(4) . . . . ?
