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#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/65/7006547.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_7006547
loop_
_publ_author_name
'Sarazin, Yann'
'Howard, Ruth H.'
'Hughes, David L.'
'Humphrey, Simon M.'
'Bochmann, Manfred'
_publ_section_title
;
 Titanium, zinc and alkaline-earth metal complexes supported by bulky
 O,N,N,O-multidentate ligands: syntheses, characterisation and activity
 in cyclic ester polymerisation.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              340
_journal_page_last               350
_journal_paper_doi               10.1039/b511851d
_journal_year                    2006
_chemical_formula_moiety         'C68 H108 Ca2 N4 O4, C4 H10 O'
_chemical_formula_structural
'[{Ca(N{CH2C6H2O-2,tBu2-3,5}2{CH2CH2NMe2})}2].Et2O'
_chemical_formula_sum            'C72 H118 Ca2 N4 O5'
_chemical_formula_weight         1199.86
_chemical_name_common            'Complex 1-Ca'
_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                104.7170(10)
_cell_angle_beta                 90.0640(10)
_cell_angle_gamma                105.4130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7184(2)
_cell_length_b                   14.4919(2)
_cell_length_c                   27.3095(5)
_cell_measurement_temperature    180(1)
_cell_volume                     3576.51(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31350
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
SORTAV (Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0515
_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)+(0.0445P)²+1.9043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                8912
_reflns_number_total             12430
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b511851d.txt
_cod_data_source_block           yanns4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006547
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 0.60134(5) 0.09673(3) 0.309007(17) 0.02881(13) Uani 1 1 d . B .
Ca2 Ca 0.52328(5) -0.06529(3) 0.188720(17) 0.02969(13) Uani 1 1 d . B .
N1 N 0.82422(19) 0.21474(14) 0.29121(7) 0.0288(4) Uani 1 1 d . B .
C1 C 0.9494(2) 0.18770(18) 0.30978(8) 0.0328(5) Uani 1 1 d . . .
H1A H 1.0364 0.2357 0.3056 0.039 Uiso 1 1 calc R . .
H1B H 0.9514 0.1234 0.2885 0.039 Uiso 1 1 calc R . .
C11 C 0.9499(2) 0.18337(18) 0.36432(8) 0.0315(5) Uani 1 1 d . A .
C12 C 0.8506(2) 0.10401(17) 0.37711(8) 0.0304(5) Uani 1 1 d . . .
O12 O 0.75530(17) 0.03898(12) 0.34139(6) 0.0361(4) Uani 1 1 d . . .
C13 C 0.8538(2) 0.09807(17) 0.42837(8) 0.0304(5) Uani 1 1 d . . .
C131 C 0.7469(2) 0.01360(18) 0.44437(9) 0.0342(6) Uani 1 1 d . . .
C132 C 0.5929(3) 0.0185(2) 0.43532(11) 0.0484(7) Uani 1 1 d . . .
H13A H 0.5834 0.0819 0.4541 0.073 Uiso 1 1 calc R . .
H13B H 0.5270 -0.0330 0.4464 0.073 Uiso 1 1 calc R . .
H13C H 0.5722 0.0098 0.3998 0.073 Uiso 1 1 calc R . .
C133 C 0.7600(3) -0.08787(19) 0.41397(9) 0.0417(6) Uani 1 1 d . . .
H13D H 0.6918 -0.1393 0.4244 0.063 Uiso 1 1 calc R . .
H13E H 0.8549 -0.0925 0.4201 0.063 Uiso 1 1 calc R . .
H13F H 0.7416 -0.0953 0.3784 0.063 Uiso 1 1 calc R . .
C134 C 0.7699(3) 0.0189(2) 0.50058(9) 0.0445(7) Uani 1 1 d . . .
H13G H 0.7619 0.0816 0.5210 0.067 Uiso 1 1 calc R . .
H13H H 0.8634 0.0123 0.5071 0.067 Uiso 1 1 calc R . .
H13I H 0.6987 -0.0339 0.5089 0.067 Uiso 1 1 calc R . .
C14 C 0.9536(2) 0.17251(19) 0.46315(9) 0.0365(6) Uani 1 1 d . . .
H14 H 0.9556 0.1687 0.4966 0.044 Uiso 1 1 calc R . .
C15 C 1.0509(2) 0.25247(19) 0.45154(9) 0.0362(6) Uani 1 1 d . A .
C151 C 1.1544(3) 0.3329(2) 0.49262(10) 0.0539(8) Uani 1 1 d . . .
C152 C 1.0909(9) 0.3650(6) 0.5376(3) 0.089(3) Uani 0.604(7) 1 d P A 1
H15A H 1.1617 0.4147 0.5617 0.133 Uiso 0.604(7) 1 calc PR A 1
H15B H 1.0515 0.3097 0.5514 0.133 Uiso 0.604(7) 1 calc PR A 1
H15C H 1.0159 0.3925 0.5304 0.133 Uiso 0.604(7) 1 calc PR A 1
C153 C 1.2732(6) 0.2794(5) 0.5050(2) 0.077(2) Uani 0.604(7) 1 d P A 1
H15D H 1.3200 0.2591 0.4748 0.115 Uiso 0.604(7) 1 calc PR A 1
H15E H 1.2269 0.2223 0.5165 0.115 Uiso 0.604(7) 1 calc PR A 1
H15F H 1.3429 0.3252 0.5309 0.115 Uiso 0.604(7) 1 calc PR A 1
C154 C 1.2432(7) 0.4172(4) 0.4719(2) 0.0631(19) Uani 0.604(7) 1 d P A 1
H15G H 1.2827 0.3898 0.4412 0.095 Uiso 0.604(7) 1 calc PR A 1
H15H H 1.3194 0.4587 0.4967 0.095 Uiso 0.604(7) 1 calc PR A 1
H15I H 1.1831 0.4560 0.4650 0.095 Uiso 0.604(7) 1 calc PR A 1
C155 C 1.0795(11) 0.4312(6) 0.5009(3) 0.081(4) Uani 0.396(7) 1 d P A 2
H15J H 0.9800 0.4093 0.5066 0.121 Uiso 0.396(7) 1 calc PR A 2
H15K H 1.0888 0.4553 0.4711 0.121 Uiso 0.396(7) 1 calc PR A 2
H15L H 1.1282 0.4835 0.5297 0.121 Uiso 0.396(7) 1 calc PR A 2
C156 C 1.1310(13) 0.3171(9) 0.5485(4) 0.072(3) Uani 0.396(7) 1 d P A 2
H15M H 1.0304 0.2983 0.5530 0.108 Uiso 0.396(7) 1 calc PR A 2
H15N H 1.1766 0.3779 0.5734 0.108 Uiso 0.396(7) 1 calc PR A 2
H15O H 1.1720 0.2658 0.5523 0.108 Uiso 0.396(7) 1 calc PR A 2
C157 C 1.2908(10) 0.3645(11) 0.4832(4) 0.101(6) Uani 0.396(7) 1 d P A 2
H15P H 1.3421 0.4148 0.5122 0.152 Uiso 0.396(7) 1 calc PR A 2
H15Q H 1.2962 0.3916 0.4544 0.152 Uiso 0.396(7) 1 calc PR A 2
H15R H 1.3326 0.3099 0.4761 0.152 Uiso 0.396(7) 1 calc PR A 2
C16 C 1.0480(2) 0.25465(18) 0.40098(9) 0.0340(6) Uani 1 1 d . . .
H16 H 1.1136 0.3054 0.3914 0.041 Uiso 1 1 calc R A .
C2 C 0.8317(2) 0.19975(18) 0.23507(8) 0.0303(5) Uani 1 1 d . . .
H2A H 0.8291 0.1310 0.2200 0.036 Uiso 1 1 calc R . .
H2B H 0.9236 0.2403 0.2290 0.036 Uiso 1 1 calc R . .
C21 C 0.7161(2) 0.22345(17) 0.20743(8) 0.0296(5) Uani 1 1 d . . .
C22 C 0.5725(2) 0.16842(16) 0.20537(8) 0.0282(5) Uani 1 1 d . . .
O22 O 0.53838(16) 0.09636(11) 0.22968(5) 0.0294(4) Uani 1 1 d . . .
C23 C 0.4668(2) 0.18898(17) 0.17726(8) 0.0313(5) Uani 1 1 d . . .
C231 C 0.3073(3) 0.13568(19) 0.17647(9) 0.0366(6) Uani 1 1 d . . .
C232 C 0.2560(3) 0.1585(2) 0.23022(9) 0.0471(7) Uani 1 1 d . . .
H23A H 0.2746 0.2289 0.2436 0.071 Uiso 1 1 calc R . .
H23B H 0.3061 0.1330 0.2517 0.071 Uiso 1 1 calc R . .
H23C H 0.1551 0.1277 0.2290 0.071 Uiso 1 1 calc R . .
C233 C 0.2759(3) 0.0227(2) 0.15565(10) 0.0459(7) Uani 1 1 d . . .
H23D H 0.1753 -0.0076 0.1559 0.069 Uiso 1 1 calc R . .
H23E H 0.3285 -0.0023 0.1766 0.069 Uiso 1 1 calc R . .
H23F H 0.3043 0.0073 0.1215 0.069 Uiso 1 1 calc R . .
C234 C 0.2136(3) 0.1695(2) 0.14336(11) 0.0536(8) Uani 1 1 d . . .
H23G H 0.2301 0.2401 0.1550 0.080 Uiso 1 1 calc R . .
H23H H 0.1147 0.1374 0.1456 0.080 Uiso 1 1 calc R . .
H23I H 0.2374 0.1521 0.1087 0.080 Uiso 1 1 calc R . .
C24 C 0.5126(3) 0.25908(18) 0.15001(8) 0.0356(6) Uani 1 1 d . . .
H24 H 0.4440 0.2718 0.1309 0.043 Uiso 1 1 calc R . .
C25 C 0.6552(3) 0.31155(17) 0.14970(9) 0.0344(6) Uani 1 1 d . . .
C251 C 0.6936(3) 0.38403(19) 0.11614(9) 0.0405(6) Uani 1 1 d . . .
C252 C 0.8537(3) 0.4336(2) 0.11994(11) 0.0549(8) Uani 1 1 d . . .
H25A H 0.8733 0.4782 0.0986 0.082 Uiso 1 1 calc R . .
H25B H 0.9037 0.3839 0.1092 0.082 Uiso 1 1 calc R . .
H25C H 0.8850 0.4700 0.1545 0.082 Uiso 1 1 calc R . .
C253 C 0.6470(3) 0.3269(2) 0.06019(9) 0.0510(7) Uani 1 1 d . . .
H25D H 0.6712 0.3719 0.0391 0.076 Uiso 1 1 calc R . .
H25E H 0.5454 0.2971 0.0566 0.076 Uiso 1 1 calc R . .
H25F H 0.6953 0.2760 0.0500 0.076 Uiso 1 1 calc R . .
C254 C 0.6149(4) 0.4644(2) 0.13219(11) 0.0566(8) Uani 1 1 d . . .
H25G H 0.6393 0.5098 0.1113 0.085 Uiso 1 1 calc R . .
H25H H 0.6426 0.4997 0.1671 0.085 Uiso 1 1 calc R . .
H25I H 0.5135 0.4340 0.1282 0.085 Uiso 1 1 calc R . .
C26 C 0.7548(3) 0.29387(17) 0.17976(8) 0.0335(6) Uani 1 1 d . . .
H26 H 0.8502 0.3300 0.1816 0.040 Uiso 1 1 calc R . .
C3 C 0.8296(3) 0.31894(18) 0.31651(9) 0.0366(6) Uani 1 1 d . . .
H3A H 0.8752 0.3607 0.2951 0.044 Uiso 0.567(6) 1 calc PR B 1
H3B H 0.8883 0.3397 0.3482 0.044 Uiso 0.567(6) 1 calc PR B 1
H3C H 0.9287 0.3584 0.3213 0.044 Uiso 0.433(6) 1 calc PR B 2
H3D H 0.7794 0.3438 0.2943 0.044 Uiso 0.433(6) 1 calc PR B 2
C31 C 0.6829(5) 0.3347(3) 0.32743(16) 0.0384(14) Uani 0.567(6) 1 d P B 1
H31A H 0.6939 0.4040 0.3443 0.046 Uiso 0.567(6) 1 calc PR B 1
H31B H 0.6261 0.3187 0.2956 0.046 Uiso 0.567(6) 1 calc PR B 1
N32 N 0.6052(2) 0.27111(16) 0.36044(8) 0.0459(6) Uani 1 1 d . . .
C33 C 0.4525(7) 0.2881(5) 0.3604(2) 0.0532(16) Uani 0.567(6) 1 d P B 1
H33A H 0.4140 0.2733 0.3260 0.080 Uiso 0.567(6) 1 calc PR B 1
H33B H 0.4592 0.3560 0.3773 0.080 Uiso 0.567(6) 1 calc PR B 1
H33C H 0.3909 0.2453 0.3778 0.080 Uiso 0.567(6) 1 calc PR B 1
C34 C 0.6617(8) 0.2964(5) 0.4097(2) 0.0531(17) Uani 0.567(6) 1 d P B 1
H34A H 0.6060 0.2516 0.4274 0.080 Uiso 0.567(6) 1 calc PR B 1
H34B H 0.6600 0.3630 0.4262 0.080 Uiso 0.567(6) 1 calc PR B 1
H34C H 0.7587 0.2923 0.4099 0.080 Uiso 0.567(6) 1 calc PR B 1
C31A C 0.7668(7) 0.3329(4) 0.3660(2) 0.0414(19) Uani 0.433(6) 1 d P B 2
H31C H 0.7740 0.4027 0.3801 0.050 Uiso 0.433(6) 1 calc PR B 2
H31D H 0.8200 0.3122 0.3893 0.050 Uiso 0.433(6) 1 calc PR B 2
C33A C 0.5185(10) 0.3097(6) 0.3403(4) 0.064(2) Uani 0.433(6) 1 d P B 2
H33D H 0.4221 0.2684 0.3379 0.096 Uiso 0.433(6) 1 calc PR B 2
H33E H 0.5460 0.3141 0.3071 0.096 Uiso 0.433(6) 1 calc PR B 2
H33F H 0.5241 0.3749 0.3614 0.096 Uiso 0.433(6) 1 calc PR B 2
C34A C 0.5802(12) 0.2739(7) 0.4173(3) 0.062(3) Uani 0.433(6) 1 d P B 2
H34D H 0.6462 0.2453 0.4302 0.093 Uiso 0.433(6) 1 calc PR B 2
H34E H 0.4839 0.2366 0.4198 0.093 Uiso 0.433(6) 1 calc PR B 2
H34F H 0.5951 0.3414 0.4368 0.093 Uiso 0.433(6) 1 calc PR B 2
N4 N 0.6230(2) -0.19856(14) 0.20390(7) 0.0300(4) Uani 1 1 d . B .
C4 C 0.7678(3) -0.1863(2) 0.18349(9) 0.0373(6) Uani 1 1 d . . .
H4A H 0.8029 -0.2415 0.1864 0.045 Uiso 1 1 calc R . .
H4B H 0.8325 -0.1261 0.2046 0.045 Uiso 1 1 calc R . .
C41 C 0.7732(2) -0.18094(18) 0.12884(9) 0.0338(6) Uani 1 1 d . . .
C42 C 0.7544(2) -0.09474(17) 0.11748(9) 0.0312(5) Uani 1 1 d . . .
O42 O 0.72587(17) -0.02458(12) 0.15440(6) 0.0365(4) Uani 1 1 d . . .
C43 C 0.7630(2) -0.08814(17) 0.06636(8) 0.0295(5) Uani 1 1 d . . .
C431 C 0.7464(2) 0.00412(17) 0.05210(8) 0.0306(5) Uani 1 1 d . . .
C432 C 0.5995(3) 0.0203(2) 0.06481(10) 0.0417(6) Uani 1 1 d . . .
H43A H 0.5913 0.0786 0.0558 0.063 Uiso 1 1 calc R . .
H43B H 0.5895 0.0286 0.1005 0.063 Uiso 1 1 calc R . .
H43C H 0.5256 -0.0363 0.0461 0.063 Uiso 1 1 calc R . .
C433 C 0.7604(3) -0.00344(19) -0.00469(9) 0.0397(6) Uani 1 1 d . . .
H43D H 0.7493 0.0558 -0.0118 0.060 Uiso 1 1 calc R . .
H43E H 0.6876 -0.0598 -0.0242 0.060 Uiso 1 1 calc R . .
H43F H 0.8530 -0.0111 -0.0136 0.060 Uiso 1 1 calc R . .
C434 C 0.8627(3) 0.09586(19) 0.08142(10) 0.0428(6) Uani 1 1 d . . .
H43G H 0.8513 0.1534 0.0725 0.064 Uiso 1 1 calc R . .
H43H H 0.9552 0.0874 0.0730 0.064 Uiso 1 1 calc R . .
H43I H 0.8545 0.1043 0.1172 0.064 Uiso 1 1 calc R . .
C44 C 0.7858(2) -0.16921(17) 0.02999(8) 0.0311(5) Uani 1 1 d . . .
H44 H 0.7901 -0.1654 -0.0035 0.037 Uiso 1 1 calc R . .
C45 C 0.8025(2) -0.25490(17) 0.04028(8) 0.0308(5) Uani 1 1 d . . .
C451 C 0.8222(3) -0.34309(18) -0.00087(9) 0.0366(6) Uani 1 1 d . . .
C452 C 0.8212(3) -0.3269(2) -0.05399(9) 0.0449(7) Uani 1 1 d . . .
H45A H 0.8344 -0.3842 -0.0783 0.067 Uiso 1 1 calc R . .
H45B H 0.8974 -0.2696 -0.0549 0.067 Uiso 1 1 calc R . .
H45C H 0.7313 -0.3167 -0.0622 0.067 Uiso 1 1 calc R . .
C453 C 0.9632(4) -0.3635(3) 0.01019(11) 0.0748(11) Uani 1 1 d . . .
H45D H 0.9659 -0.3736 0.0436 0.112 Uiso 1 1 calc R . .
H45E H 1.0413 -0.3079 0.0084 0.112 Uiso 1 1 calc R . .
H45F H 0.9715 -0.4219 -0.0144 0.112 Uiso 1 1 calc R . .
C454 C 0.6971(4) -0.4340(2) -0.00166(12) 0.0752(11) Uani 1 1 d . . .
H45G H 0.6937 -0.4465 0.0313 0.113 Uiso 1 1 calc R . .
H45H H 0.7102 -0.4907 -0.0264 0.113 Uiso 1 1 calc R . .
H45I H 0.6091 -0.4217 -0.0103 0.113 Uiso 1 1 calc R . .
C46 C 0.7989(2) -0.25750(18) 0.09096(9) 0.0348(6) Uani 1 1 d . . .
H46 H 0.8142 -0.3122 0.0997 0.042 Uiso 1 1 calc R . .
C5 C 0.6452(2) -0.18628(18) 0.25977(8) 0.0308(5) Uani 1 1 d . . .
H5A H 0.7076 -0.1204 0.2748 0.037 Uiso 1 1 calc R . .
H5B H 0.6951 -0.2335 0.2644 0.037 Uiso 1 1 calc R . .
C51 C 0.5123(2) -0.19976(17) 0.28890(8) 0.0292(5) Uani 1 1 d . . .
C52 C 0.4267(2) -0.13462(16) 0.29291(8) 0.0269(5) Uani 1 1 d . B .
O52 O 0.46142(15) -0.06160(11) 0.26911(5) 0.0293(4) Uani 1 1 d . . .
C53 C 0.3059(2) -0.14586(17) 0.32250(8) 0.0297(5) Uani 1 1 d . . .
C531 C 0.2023(2) -0.08122(18) 0.32535(9) 0.0331(5) Uani 1 1 d . B .
C532 C 0.1316(3) -0.0975(2) 0.27219(9) 0.0431(6) Uani 1 1 d . . .
H53A H 0.0674 -0.0567 0.2744 0.065 Uiso 1 1 calc R B .
H53B H 0.0793 -0.1660 0.2593 0.065 Uiso 1 1 calc R . .
H53C H 0.2042 -0.0799 0.2498 0.065 Uiso 1 1 calc R . .
C533 C 0.2785(3) 0.02989(19) 0.34608(10) 0.0454(7) Uani 1 1 d . . .
H53D H 0.2104 0.0676 0.3472 0.068 Uiso 1 1 calc R B .
H53E H 0.3519 0.0496 0.3243 0.068 Uiso 1 1 calc R . .
H53F H 0.3208 0.0419 0.3797 0.068 Uiso 1 1 calc R . .
C534 C 0.0805(3) -0.1059(2) 0.35936(10) 0.0480(7) Uani 1 1 d . . .
H53G H 0.0192 -0.0635 0.3598 0.072 Uiso 1 1 calc R B .
H53H H 0.1195 -0.0957 0.3932 0.072 Uiso 1 1 calc R . .
H53I H 0.0262 -0.1739 0.3464 0.072 Uiso 1 1 calc R . .
C54 C 0.2847(2) -0.21791(17) 0.34910(8) 0.0327(5) Uani 1 1 d . B .
H54 H 0.2079 -0.2241 0.3694 0.039 Uiso 1 1 calc R . .
C55 C 0.3712(3) -0.28156(17) 0.34732(9) 0.0337(6) Uani 1 1 d . . .
C551 C 0.3417(3) -0.35618(19) 0.38002(9) 0.0413(6) Uani 1 1 d . B .
C552 C 0.4461(3) -0.4195(2) 0.37151(12) 0.0620(9) Uani 1 1 d . . .
H55A H 0.5422 -0.3773 0.3793 0.093 Uiso 1 1 calc R B .
H55B H 0.4351 -0.4575 0.3367 0.093 Uiso 1 1 calc R . .
H55C H 0.4268 -0.4636 0.3931 0.093 Uiso 1 1 calc R . .
C553 C 0.1888(3) -0.4241(2) 0.36768(11) 0.0565(8) Uani 1 1 d . . .
H55D H 0.1223 -0.3846 0.3732 0.085 Uiso 1 1 calc R B .
H55E H 0.1705 -0.4683 0.3893 0.085 Uiso 1 1 calc R . .
H55F H 0.1777 -0.4621 0.3328 0.085 Uiso 1 1 calc R . .
C554 C 0.3572(3) -0.2991(2) 0.43620(10) 0.0526(7) Uani 1 1 d . . .
H55G H 0.2908 -0.2594 0.4422 0.079 Uiso 1 1 calc R B .
H55H H 0.4530 -0.2568 0.4449 0.079 Uiso 1 1 calc R . .
H55I H 0.3374 -0.3452 0.4567 0.079 Uiso 1 1 calc R . .
C56 C 0.4832(3) -0.27157(17) 0.31580(9) 0.0341(6) Uani 1 1 d . B .
H56 H 0.5408 -0.3145 0.3125 0.041 Uiso 1 1 calc R . .
C6 C 0.5248(3) -0.29686(18) 0.17915(10) 0.0430(6) Uani 1 1 d . . .
H6A H 0.4545 -0.3146 0.2028 0.052 Uiso 0.588(6) 1 calc PR C 1
H6B H 0.5796 -0.3452 0.1730 0.052 Uiso 0.588(6) 1 calc PR C 1
H6C H 0.5640 -0.3250 0.1480 0.052 Uiso 0.412(6) 1 calc PR C 2
H6D H 0.5216 -0.3401 0.2013 0.052 Uiso 0.412(6) 1 calc PR C 2
C61 C 0.4467(5) -0.3059(3) 0.13005(16) 0.0425(14) Uani 0.588(6) 1 d P B 1
H61A H 0.3801 -0.3715 0.1190 0.051 Uiso 0.588(6) 1 calc PR C 1
H61B H 0.5152 -0.2995 0.1045 0.051 Uiso 0.588(6) 1 calc PR C 1
N62 N 0.3658(2) -0.22957(16) 0.13364(8) 0.0417(5) Uani 1 1 d . . .
C63 C 0.3404(8) -0.2287(5) 0.0781(2) 0.0559(17) Uani 0.588(6) 1 d P B 1
H63A H 0.4308 -0.2076 0.0644 0.084 Uiso 0.588(6) 1 calc PR C 1
H63B H 0.2845 -0.1837 0.0768 0.084 Uiso 0.588(6) 1 calc PR C 1
H63C H 0.2901 -0.2943 0.0585 0.084 Uiso 0.588(6) 1 calc PR C 1
C64 C 0.2328(8) -0.2555(6) 0.1539(3) 0.0522(17) Uani 0.588(6) 1 d P B 1
H64A H 0.1857 -0.2044 0.1556 0.078 Uiso 0.588(6) 1 calc PR C 1
H64B H 0.2469 -0.2628 0.1873 0.078 Uiso 0.588(6) 1 calc PR C 1
H64C H 0.1748 -0.3171 0.1325 0.078 Uiso 0.588(6) 1 calc PR C 1
C61A C 0.3830(7) -0.2964(5) 0.1674(2) 0.041(2) Uani 0.412(6) 1 d P B 2
H61C H 0.3403 -0.2761 0.1990 0.049 Uiso 0.412(6) 1 calc PR C 2
H61D H 0.3288 -0.3639 0.1507 0.049 Uiso 0.412(6) 1 calc PR C 2
C63A C 0.4032(10) -0.2579(7) 0.0844(3) 0.050(2) Uani 0.412(6) 1 d P B 2
H63D H 0.5040 -0.2519 0.0846 0.076 Uiso 0.412(6) 1 calc PR C 2
H63E H 0.3807 -0.2158 0.0653 0.076 Uiso 0.412(6) 1 calc PR C 2
H63F H 0.3509 -0.3255 0.0690 0.076 Uiso 0.412(6) 1 calc PR C 2
C64A C 0.2038(11) -0.2337(9) 0.1354(4) 0.058(3) Uani 0.412(6) 1 d P B 2
H64D H 0.1822 -0.2116 0.1700 0.087 Uiso 0.412(6) 1 calc PR C 2
H64E H 0.1470 -0.3007 0.1211 0.087 Uiso 0.412(6) 1 calc PR C 2
H64F H 0.1826 -0.1915 0.1162 0.087 Uiso 0.412(6) 1 calc PR C 2
C71 C 0.2060(4) 0.4476(3) 0.21352(16) 0.1022(14) Uani 1 1 d . . .
H71A H 0.2958 0.4614 0.1985 0.153 Uiso 1 1 calc R . .
H71B H 0.1379 0.3937 0.1903 0.153 Uiso 1 1 calc R . .
H71C H 0.2188 0.4297 0.2444 0.153 Uiso 1 1 calc R . .
C72 C 0.1522(4) 0.5376(3) 0.22495(13) 0.0798(11) Uani 1 1 d . . .
H72A H 0.2205 0.5924 0.2484 0.096 Uiso 1 1 calc R . .
H72B H 0.1403 0.5567 0.1940 0.096 Uiso 1 1 calc R . .
O73 O 0.0192(2) 0.51550(14) 0.24676(7) 0.0591(5) Uani 1 1 d . . .
C74 C -0.0387(4) 0.5982(2) 0.26033(13) 0.0761(11) Uani 1 1 d . . .
H74A H -0.0594 0.6174 0.2302 0.091 Uiso 1 1 calc R . .
H74B H 0.0298 0.6542 0.2830 0.091 Uiso 1 1 calc R . .
C75 C -0.1726(5) 0.5697(3) 0.28602(16) 0.0932(12) Uani 1 1 d . . .
H75A H -0.2119 0.6253 0.2960 0.140 Uiso 1 1 calc R . .
H75B H -0.1515 0.5499 0.3155 0.140 Uiso 1 1 calc R . .
H75C H -0.2408 0.5154 0.2631 0.140 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'
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 0.2030 0.3060 '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
O12 Ca1 O22 134.13(6) . . ?
O12 Ca1 O52 92.05(6) . . ?
O22 Ca1 O52 72.56(5) . . ?
O12 Ca1 N1 82.74(6) . . ?
O22 Ca1 N1 80.37(6) . . ?
O52 Ca1 N1 136.32(6) . . ?
O12 Ca1 N32 112.01(7) . . ?
O22 Ca1 N32 102.84(7) . . ?
O52 Ca1 N32 146.39(7) . . ?
N1 Ca1 N32 72.32(6) . . ?
O12 Ca1 Ca2 101.25(4) . . ?
O22 Ca1 Ca2 40.68(4) . . ?
O52 Ca1 Ca2 40.38(4) . . ?
N1 Ca1 Ca2 98.06(4) . . ?
N32 Ca1 Ca2 143.38(6) . . ?
O42 Ca2 O52 134.39(6) . . ?
O42 Ca2 O22 92.73(6) . . ?
O52 Ca2 O22 72.71(5) . . ?
O42 Ca2 N4 82.46(6) . . ?
O52 Ca2 N4 80.13(6) . . ?
O22 Ca2 N4 136.43(6) . . ?
O42 Ca2 N62 109.52(6) . . ?
O52 Ca2 N62 105.19(6) . . ?
O22 Ca2 N62 146.34(6) . . ?
N4 Ca2 N62 73.28(7) . . ?
O42 Ca2 Ca1 101.33(4) . . ?
O52 Ca2 Ca1 41.44(4) . . ?
O22 Ca2 Ca1 39.79(4) . . ?
N4 Ca2 Ca1 98.59(4) . . ?
N62 Ca2 Ca1 146.41(5) . . ?
C3 N1 C1 110.80(18) . . ?
C3 N1 C2 110.71(17) . . ?
C1 N1 C2 106.83(16) . . ?
C3 N1 Ca1 111.34(13) . . ?
C1 N1 Ca1 107.34(13) . . ?
C2 N1 Ca1 109.67(13) . . ?
N1 C1 C11 115.23(18) . . ?
N1 C1 H1A 108.5 . . ?
C11 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C11 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C16 C11 C12 120.7(2) . . ?
C16 C11 C1 120.8(2) . . ?
C12 C11 C1 118.5(2) . . ?
O12 C12 C11 119.0(2) . . ?
O12 C12 C13 122.3(2) . . ?
C11 C12 C13 118.6(2) . . ?
C12 O12 Ca1 116.30(14) . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C131 121.7(2) . . ?
C12 C13 C131 120.7(2) . . ?
C134 C131 C133 107.0(2) . . ?
C134 C131 C13 112.7(2) . . ?
C133 C131 C13 110.99(18) . . ?
C134 C131 C132 107.3(2) . . ?
C133 C131 C132 108.7(2) . . ?
C13 C131 C132 109.9(2) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C13 C14 C15 124.7(2) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C16 C15 C14 116.3(2) . . ?
C16 C15 C151 122.4(2) . . ?
C14 C15 C151 121.3(2) . . ?
C157 C151 C152 127.1(5) . . ?
C157 C151 C15 119.1(5) . . ?
C152 C151 C15 113.9(4) . . ?
C157 C151 C154 44.2(7) . . ?
C152 C151 C154 114.2(5) . . ?
C15 C151 C154 112.2(3) . . ?
C157 C151 C156 114.5(7) . . ?
C152 C151 C156 37.4(5) . . ?
C15 C151 C156 113.0(4) . . ?
C154 C151 C156 134.3(5) . . ?
C157 C151 C153 58.6(8) . . ?
C152 C151 C153 108.5(5) . . ?
C15 C151 C153 104.0(3) . . ?
C154 C151 C153 102.8(4) . . ?
C156 C151 C153 72.9(5) . . ?
C157 C151 C155 108.2(8) . . ?
C152 C151 C155 59.2(5) . . ?
C15 C151 C155 102.1(3) . . ?
C154 C151 C155 67.2(5) . . ?
C156 C151 C155 96.4(6) . . ?
C153 C151 C155 153.9(4) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C151 C154 H15G 109.5 . . ?
C151 C154 H15H 109.5 . . ?
H15G C154 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
H15G C154 H15I 109.5 . . ?
H15H C154 H15I 109.5 . . ?
C151 C155 H15J 109.5 . . ?
C151 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C151 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
C151 C156 H15M 109.5 . . ?
C151 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C151 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C151 C157 H15P 109.5 . . ?
C151 C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C151 C157 H15R 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
C11 C16 C15 122.0(2) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N1 C2 C21 116.79(18) . . ?
N1 C2 H2A 108.1 . . ?
C21 C2 H2A 108.1 . . ?
N1 C2 H2B 108.1 . . ?
C21 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C26 C21 C22 119.9(2) . . ?
C26 C21 C2 119.3(2) . . ?
C22 C21 C2 120.5(2) . . ?
O22 C22 C21 119.19(19) . . ?
O22 C22 C23 121.3(2) . . ?
C21 C22 C23 119.5(2) . . ?
C22 O22 Ca1 130.73(13) . . ?
C22 O22 Ca2 121.35(12) . . ?
Ca1 O22 Ca2 99.53(6) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C231 120.7(2) . . ?
C22 C23 C231 121.6(2) . . ?
C234 C231 C23 112.3(2) . . ?
C234 C231 C232 106.6(2) . . ?
C23 C231 C232 110.2(2) . . ?
C234 C231 C233 106.6(2) . . ?
C23 C231 C233 112.23(19) . . ?
C232 C231 C233 108.7(2) . . ?
C231 C232 H23A 109.5 . . ?
C231 C232 H23B 109.5 . . ?
H23A C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C233 H23D 109.5 . . ?
C231 C233 H23E 109.5 . . ?
H23D C233 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
C231 C234 H23G 109.5 . . ?
C231 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C231 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C23 C24 C25 123.8(2) . . ?
C23 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C26 C25 C24 117.1(2) . . ?
C26 C25 C251 123.8(2) . . ?
C24 C25 C251 119.1(2) . . ?
C252 C251 C254 108.9(2) . . ?
C252 C251 C25 112.0(2) . . ?
C254 C251 C25 109.5(2) . . ?
C252 C251 C253 108.0(2) . . ?
C254 C251 C253 109.1(2) . . ?
C25 C251 C253 109.3(2) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C25 C26 C21 121.9(2) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C31A C3 N1 114.3(3) . . ?
C31A C3 C31 53.2(3) . . ?
N1 C3 C31 113.4(2) . . ?
C31A C3 H3A 136.8 . . ?
N1 C3 H3A 108.9 . . ?
C31 C3 H3A 108.9 . . ?
C31A C3 H3B 58.2 . . ?
N1 C3 H3B 108.9 . . ?
C31 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C31A C3 H3C 108.7 . . ?
N1 C3 H3C 108.7 . . ?
C31 C3 H3C 138.0 . . ?
H3A C3 H3C 55.0 . . ?
H3B C3 H3C 55.4 . . ?
C31A C3 H3D 108.7 . . ?
N1 C3 H3D 108.7 . . ?
C31 C3 H3D 58.5 . . ?
H3A C3 H3D 55.0 . . ?
H3B C3 H3D 142.2 . . ?
H3C C3 H3D 107.6 . . ?
N32 C31 C3 111.7(3) . . ?
N32 C31 H31A 109.3 . . ?
C3 C31 H31A 109.3 . . ?
N32 C31 H31B 109.3 . . ?
C3 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33A N32 C34 128.9(5) . . ?
C33A N32 C31 68.6(5) . . ?
C34 N32 C31 115.7(4) . . ?
C33A N32 C34A 112.7(6) . . ?
C34 N32 C34A 31.6(4) . . ?
C31 N32 C34A 141.5(4) . . ?
C33A N32 C33 34.6(4) . . ?
C34 N32 C33 109.0(4) . . ?
C31 N32 C33 102.8(3) . . ?
C34A N32 C33 82.8(4) . . ?
C33A N32 C31A 113.8(5) . . ?
C34 N32 C31A 68.6(4) . . ?
C31 N32 C31A 51.5(3) . . ?
C34A N32 C31A 99.9(5) . . ?
C33 N32 C31A 139.3(4) . . ?
C33A N32 Ca1 113.3(4) . . ?
C34 N32 Ca1 114.8(3) . . ?
C31 N32 Ca1 102.33(19) . . ?
C34A N32 Ca1 110.9(3) . . ?
C33 N32 Ca1 111.6(2) . . ?
C31A N32 Ca1 105.2(2) . . ?
N32 C33 H33A 109.5 . . ?
N32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N32 C34 H34A 109.5 . . ?
N32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C31A N32 110.9(4) . . ?
C3 C31A H31C 109.5 . . ?
N32 C31A H31C 109.5 . . ?
C3 C31A H31D 109.5 . . ?
N32 C31A H31D 109.5 . . ?
H31C C31A H31D 108.0 . . ?
N32 C33A H33D 109.5 . . ?
N32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
N32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N32 C34A H34D 109.5 . . ?
N32 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
N32 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C6 N4 C4 111.50(18) . . ?
C6 N4 C5 110.61(18) . . ?
C4 N4 C5 106.49(16) . . ?
C6 N4 Ca2 109.70(14) . . ?
C4 N4 Ca2 108.30(13) . . ?
C5 N4 Ca2 110.17(13) . . ?
N4 C4 C41 115.28(19) . . ?
N4 C4 H4A 108.5 . . ?
C41 C4 H4A 108.5 . . ?
N4 C4 H4B 108.5 . . ?
C41 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C46 C41 C42 120.8(2) . . ?
C46 C41 C4 120.9(2) . . ?
C42 C41 C4 118.3(2) . . ?
O42 C42 C41 119.0(2) . . ?
O42 C42 C43 122.5(2) . . ?
C41 C42 C43 118.6(2) . . ?
C42 O42 Ca2 116.48(14) . . ?
C44 C43 C42 117.5(2) . . ?
C44 C43 C431 121.7(2) . . ?
C42 C43 C431 120.8(2) . . ?
C43 C431 C434 109.91(19) . . ?
C43 C431 C432 110.72(19) . . ?
C434 C431 C432 108.75(19) . . ?
C43 C431 C433 112.45(19) . . ?
C434 C431 C433 107.34(19) . . ?
C432 C431 C433 107.52(19) . . ?
C431 C432 H43A 109.5 . . ?
C431 C432 H43B 109.5 . . ?
H43A C432 H43B 109.5 . . ?
C431 C432 H43C 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
C431 C433 H43D 109.5 . . ?
C431 C433 H43E 109.5 . . ?
H43D C433 H43E 109.5 . . ?
C431 C433 H43F 109.5 . . ?
H43D C433 H43F 109.5 . . ?
H43E C433 H43F 109.5 . . ?
C431 C434 H43G 109.5 . . ?
C431 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C431 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
C45 C44 C43 124.8(2) . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C44 C45 C46 116.3(2) . . ?
C44 C45 C451 123.0(2) . . ?
C46 C45 C451 120.6(2) . . ?
C453 C451 C452 108.3(2) . . ?
C453 C451 C45 110.0(2) . . ?
C452 C451 C45 112.9(2) . . ?
C453 C451 C454 110.0(3) . . ?
C452 C451 C454 106.9(2) . . ?
C45 C451 C454 108.5(2) . . ?
C451 C452 H45A 109.5 . . ?
C451 C452 H45B 109.5 . . ?
H45A C452 H45B 109.5 . . ?
C451 C452 H45C 109.5 . . ?
H45A C452 H45C 109.5 . . ?
H45B C452 H45C 109.5 . . ?
C451 C453 H45D 109.5 . . ?
C451 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C451 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C451 C454 H45G 109.5 . . ?
C451 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C451 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C41 C46 C45 122.0(2) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
N4 C5 C51 116.57(18) . . ?
N4 C5 H5A 108.1 . . ?
C51 C5 H5A 108.1 . . ?
N4 C5 H5B 108.1 . . ?
C51 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C56 C51 C52 119.9(2) . . ?
C56 C51 C5 119.3(2) . . ?
C52 C51 C5 120.5(2) . . ?
O52 C52 C51 119.23(19) . . ?
O52 C52 C53 121.2(2) . . ?
C51 C52 C53 119.5(2) . . ?
C52 O52 Ca2 130.66(13) . . ?
C52 O52 Ca1 122.50(13) . . ?
Ca2 O52 Ca1 98.18(6) . . ?
C54 C53 C52 117.4(2) . . ?
C54 C53 C531 120.8(2) . . ?
C52 C53 C531 121.8(2) . . ?
C534 C531 C53 112.9(2) . . ?
C534 C531 C533 106.8(2) . . ?
C53 C531 C533 112.05(19) . . ?
C534 C531 C532 106.5(2) . . ?
C53 C531 C532 110.10(19) . . ?
C533 C531 C532 108.2(2) . . ?
C531 C532 H53A 109.5 . . ?
C531 C532 H53B 109.5 . . ?
H53A C532 H53B 109.5 . . ?
C531 C532 H53C 109.5 . . ?
H53A C532 H53C 109.5 . . ?
H53B C532 H53C 109.5 . . ?
C531 C533 H53D 109.5 . . ?
C531 C533 H53E 109.5 . . ?
H53D C533 H53E 109.5 . . ?
C531 C533 H53F 109.5 . . ?
H53D C533 H53F 109.5 . . ?
H53E C533 H53F 109.5 . . ?
C531 C534 H53G 109.5 . . ?
C531 C534 H53H 109.5 . . ?
H53G C534 H53H 109.5 . . ?
C531 C534 H53I 109.5 . . ?
H53G C534 H53I 109.5 . . ?
H53H C534 H53I 109.5 . . ?
C53 C54 C55 124.3(2) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
C56 C55 C54 116.3(2) . . ?
C56 C55 C551 123.6(2) . . ?
C54 C55 C551 120.1(2) . . ?
C552 C551 C553 109.0(2) . . ?
C552 C551 C554 108.7(2) . . ?
C553 C551 C554 108.2(2) . . ?
C552 C551 C55 111.5(2) . . ?
C553 C551 C55 110.3(2) . . ?
C554 C551 C55 109.1(2) . . ?
C551 C552 H55A 109.5 . . ?
C551 C552 H55B 109.5 . . ?
H55A C552 H55B 109.5 . . ?
C551 C552 H55C 109.5 . . ?
H55A C552 H55C 109.5 . . ?
H55B C552 H55C 109.5 . . ?
C551 C553 H55D 109.5 . . ?
C551 C553 H55E 109.5 . . ?
H55D C553 H55E 109.5 . . ?
C551 C553 H55F 109.5 . . ?
H55D C553 H55F 109.5 . . ?
H55E C553 H55F 109.5 . . ?
C551 C554 H55G 109.5 . . ?
C551 C554 H55H 109.5 . . ?
H55G C554 H55H 109.5 . . ?
C551 C554 H55I 109.5 . . ?
H55G C554 H55I 109.5 . . ?
H55H C554 H55I 109.5 . . ?
C55 C56 C51 122.4(2) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
C61A C6 N4 115.0(3) . . ?
C61A C6 C61 48.1(3) . . ?
N4 C6 C61 116.5(3) . . ?
C61A C6 H6A 63.2 . . ?
N4 C6 H6A 108.2 . . ?
C61 C6 H6A 108.2 . . ?
C61A C6 H6B 136.6 . . ?
N4 C6 H6B 108.2 . . ?
C61 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C61A C6 H6C 108.5 . . ?
N4 C6 H6C 108.5 . . ?
C61 C6 H6C 62.6 . . ?
H6A C6 H6C 142.0 . . ?
H6B C6 H6C 51.1 . . ?
C61A C6 H6D 108.5 . . ?
N4 C6 H6D 108.5 . . ?
C61 C6 H6D 134.8 . . ?
H6A C6 H6D 50.5 . . ?
H6B C6 H6D 59.0 . . ?
H6C C6 H6D 107.5 . . ?
C6 C61 N62 113.4(3) . . ?
C6 C61 H61A 108.9 . . ?
N62 C61 H61A 108.9 . . ?
C6 C61 H61B 108.9 . . ?
N62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63A N62 C64 129.7(5) . . ?
C63A N62 C61 71.0(5) . . ?
C64 N62 C61 112.6(4) . . ?
C63A N62 C61A 115.2(5) . . ?
C64 N62 C61A 74.7(4) . . ?
C61 N62 C61A 46.1(3) . . ?
C63A N62 C63 34.0(4) . . ?
C64 N62 C63 108.7(4) . . ?
C61 N62 C63 104.0(3) . . ?
C61A N62 C63 143.1(4) . . ?
C63A N62 C64A 111.7(6) . . ?
C64 N62 C64A 28.7(4) . . ?
C61 N62 C64A 133.5(5) . . ?
C61A N62 C64A 102.9(5) . . ?
C63 N62 C64A 83.1(5) . . ?
C63A N62 Ca2 115.8(4) . . ?
C64 N62 Ca2 110.6(3) . . ?
C61 N62 Ca2 107.35(19) . . ?
C61A N62 Ca2 98.3(2) . . ?
C63 N62 Ca2 113.4(3) . . ?
C64A N62 Ca2 111.6(4) . . ?
N62 C63 H63A 109.5 . . ?
N62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N62 C64 H64A 109.5 . . ?
N62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C6 C61A N62 116.4(4) . . ?
C6 C61A H61C 108.2 . . ?
N62 C61A H61C 108.2 . . ?
C6 C61A H61D 108.2 . . ?
N62 C61A H61D 108.2 . . ?
H61C C61A H61D 107.3 . . ?
N62 C63A H63D 109.5 . . ?
N62 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
N62 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
N62 C64A H64D 109.5 . . ?
N62 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
N62 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O73 C72 C71 108.6(3) . . ?
O73 C72 H72A 110.0 . . ?
C71 C72 H72A 110.0 . . ?
O73 C72 H72B 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C72 O73 C74 112.7(3) . . ?
O73 C74 C75 108.6(3) . . ?
O73 C74 H74A 110.0 . . ?
C75 C74 H74A 110.0 . . ?
O73 C74 H74B 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
Ca1 O12 2.1817(16) . ?
Ca1 O22 2.2488(15) . ?
Ca1 O52 2.3170(16) . ?
Ca1 N1 2.5115(19) . ?
Ca1 N32 2.551(2) . ?
Ca1 Ca2 3.4653(6) . ?
Ca2 O42 2.1842(16) . ?
Ca2 O52 2.2682(15) . ?
Ca2 O22 2.2904(15) . ?
Ca2 N4 2.4981(19) . ?
Ca2 N62 2.552(2) . ?
N1 C3 1.479(3) . ?
N1 C1 1.498(3) . ?
N1 C2 1.498(3) . ?
C1 C11 1.507(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 C16 1.388(3) . ?
C11 C12 1.411(3) . ?
C12 O12 1.328(3) . ?
C12 C13 1.425(3) . ?
C13 C14 1.389(3) . ?
C13 C131 1.538(3) . ?
C131 C134 1.530(3) . ?
C131 C133 1.532(3) . ?
C131 C132 1.540(3) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
C133 H13F 0.9600 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 C151 1.529(4) . ?
C151 C157 1.331(9) . ?
C151 C152 1.404(7) . ?
C151 C154 1.532(6) . ?
C151 C156 1.606(10) . ?
C151 C153 1.630(6) . ?
C151 C155 1.731(9) . ?
C152 H15A 0.9600 . ?
C152 H15B 0.9600 . ?
C152 H15C 0.9600 . ?
C153 H15D 0.9600 . ?
C153 H15E 0.9600 . ?
C153 H15F 0.9600 . ?
C154 H15G 0.9600 . ?
C154 H15H 0.9600 . ?
C154 H15I 0.9600 . ?
C155 H15J 0.9600 . ?
C155 H15K 0.9600 . ?
C155 H15L 0.9600 . ?
C156 H15M 0.9600 . ?
C156 H15N 0.9600 . ?
C156 H15O 0.9600 . ?
C157 H15P 0.9600 . ?
C157 H15Q 0.9600 . ?
C157 H15R 0.9600 . ?
C16 H16 0.9300 . ?
C2 C21 1.511(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 C26 1.394(3) . ?
C21 C22 1.404(3) . ?
C22 O22 1.345(3) . ?
C22 C23 1.418(3) . ?
C23 C24 1.389(3) . ?
C23 C231 1.535(3) . ?
C231 C234 1.532(3) . ?
C231 C232 1.535(3) . ?
C231 C233 1.536(4) . ?
C232 H23A 0.9600 . ?
C232 H23B 0.9600 . ?
C232 H23C 0.9600 . ?
C233 H23D 0.9600 . ?
C233 H23E 0.9600 . ?
C233 H23F 0.9600 . ?
C234 H23G 0.9600 . ?
C234 H23H 0.9600 . ?
C234 H23I 0.9600 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(3) . ?
C25 C251 1.537(3) . ?
C251 C252 1.522(4) . ?
C251 C254 1.532(4) . ?
C251 C253 1.543(3) . ?
C252 H25A 0.9600 . ?
C252 H25B 0.9600 . ?
C252 H25C 0.9600 . ?
C253 H25D 0.9600 . ?
C253 H25E 0.9600 . ?
C253 H25F 0.9600 . ?
C254 H25G 0.9600 . ?
C254 H25H 0.9600 . ?
C254 H25I 0.9600 . ?
C26 H26 0.9300 . ?
C3 C31A 1.473(6) . ?
C3 C31 1.521(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C31 N32 1.512(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N32 C33A 1.315(8) . ?
N32 C34 1.374(7) . ?
N32 C34A 1.563(8) . ?
N32 C33 1.567(6) . ?
N32 C31A 1.574(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
N4 C6 1.478(3) . ?
N4 C4 1.497(3) . ?
N4 C5 1.499(3) . ?
C4 C41 1.514(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C41 C46 1.389(3) . ?
C41 C42 1.417(3) . ?
C42 O42 1.325(3) . ?
C42 C43 1.425(3) . ?
C43 C44 1.401(3) . ?
C43 C431 1.531(3) . ?
C431 C434 1.531(3) . ?
C431 C432 1.533(3) . ?
C431 C433 1.536(3) . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
C433 H43D 0.9600 . ?
C433 H43E 0.9600 . ?
C433 H43F 0.9600 . ?
C434 H43G 0.9600 . ?
C434 H43H 0.9600 . ?
C434 H43I 0.9600 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(3) . ?
C45 C451 1.528(3) . ?
C451 C453 1.522(4) . ?
C451 C452 1.528(3) . ?
C451 C454 1.533(4) . ?
C452 H45A 0.9600 . ?
C452 H45B 0.9600 . ?
C452 H45C 0.9600 . ?
C453 H45D 0.9600 . ?
C453 H45E 0.9600 . ?
C453 H45F 0.9600 . ?
C454 H45G 0.9600 . ?
C454 H45H 0.9600 . ?
C454 H45I 0.9600 . ?
C46 H46 0.9300 . ?
C5 C51 1.512(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C51 C56 1.391(3) . ?
C51 C52 1.401(3) . ?
C52 O52 1.348(3) . ?
C52 C53 1.423(3) . ?
C53 C54 1.390(3) . ?
C53 C531 1.537(3) . ?
C531 C534 1.529(3) . ?
C531 C533 1.538(3) . ?
C531 C532 1.540(3) . ?
C532 H53A 0.9600 . ?
C532 H53B 0.9600 . ?
C532 H53C 0.9600 . ?
C533 H53D 0.9600 . ?
C533 H53E 0.9600 . ?
C533 H53F 0.9600 . ?
C534 H53G 0.9600 . ?
C534 H53H 0.9600 . ?
C534 H53I 0.9600 . ?
C54 C55 1.396(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(3) . ?
C55 C551 1.541(3) . ?
C551 C552 1.520(4) . ?
C551 C553 1.531(4) . ?
C551 C554 1.533(4) . ?
C552 H55A 0.9600 . ?
C552 H55B 0.9600 . ?
C552 H55C 0.9600 . ?
C553 H55D 0.9600 . ?
C553 H55E 0.9600 . ?
C553 H55F 0.9600 . ?
C554 H55G 0.9600 . ?
C554 H55H 0.9600 . ?
C554 H55I 0.9600 . ?
C56 H56 0.9300 . ?
C6 C61A 1.417(7) . ?
C6 C61 1.499(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C61 N62 1.503(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
N62 C63A 1.382(8) . ?
N62 C64 1.402(8) . ?
N62 C61A 1.534(7) . ?
N62 C63 1.540(6) . ?
N62 C64A 1.560(11) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C71 C72 1.492(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O73 1.417(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
O73 C74 1.423(4) . ?
C74 C75 1.490(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
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
O12 Ca1 Ca2 O42 -68.54(6) . . . . ?
O22 Ca1 Ca2 O42 80.52(7) . . . . ?
O52 Ca1 Ca2 O42 -148.31(7) . . . . ?
N1 Ca1 Ca2 O42 15.61(6) . . . . ?
N32 Ca1 Ca2 O42 86.72(10) . . . . ?
O12 Ca1 Ca2 O52 79.77(7) . . . . ?
O22 Ca1 Ca2 O52 -131.17(8) . . . . ?
N1 Ca1 Ca2 O52 163.92(7) . . . . ?
N32 Ca1 Ca2 O52 -124.97(10) . . . . ?
O12 Ca1 Ca2 O22 -149.05(7) . . . . ?
O52 Ca1 Ca2 O22 131.17(8) . . . . ?
N1 Ca1 Ca2 O22 -64.91(7) . . . . ?
N32 Ca1 Ca2 O22 6.21(10) . . . . ?
O12 Ca1 Ca2 N4 15.43(6) . . . . ?
O22 Ca1 Ca2 N4 164.49(7) . . . . ?
O52 Ca1 Ca2 N4 -64.34(7) . . . . ?
N1 Ca1 Ca2 N4 99.58(6) . . . . ?
N32 Ca1 Ca2 N4 170.69(10) . . . . ?
O12 Ca1 Ca2 N62 88.06(10) . . . . ?
O22 Ca1 Ca2 N62 -122.88(11) . . . . ?
O52 Ca1 Ca2 N62 8.29(11) . . . . ?
N1 Ca1 Ca2 N62 172.21(10) . . . . ?
N32 Ca1 Ca2 N62 -116.68(12) . . . . ?
O12 Ca1 N1 C3 -120.31(14) . . . . ?
O22 Ca1 N1 C3 102.51(14) . . . . ?
O52 Ca1 N1 C3 154.35(13) . . . . ?
N32 Ca1 N1 C3 -4.39(14) . . . . ?
Ca2 Ca1 N1 C3 139.29(13) . . . . ?
O12 Ca1 N1 C1 1.12(13) . . . . ?
O22 Ca1 N1 C1 -136.06(13) . . . . ?
O52 Ca1 N1 C1 -84.22(15) . . . . ?
N32 Ca1 N1 C1 117.04(14) . . . . ?
Ca2 Ca1 N1 C1 -99.28(12) . . . . ?
O12 Ca1 N1 C2 116.82(14) . . . . ?
O22 Ca1 N1 C2 -20.37(13) . . . . ?
O52 Ca1 N1 C2 31.48(17) . . . . ?
N32 Ca1 N1 C2 -127.26(15) . . . . ?
Ca2 Ca1 N1 C2 16.42(13) . . . . ?
C3 N1 C1 C11 67.9(2) . . . . ?
C2 N1 C1 C11 -171.47(19) . . . . ?
Ca1 N1 C1 C11 -53.9(2) . . . . ?
N1 C1 C11 C16 -109.5(2) . . . . ?
N1 C1 C11 C12 71.9(3) . . . . ?
C16 C11 C12 O12 177.8(2) . . . . ?
C1 C11 C12 O12 -3.5(3) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C1 C11 C12 C13 178.1(2) . . . . ?
C11 C12 O12 Ca1 -63.8(2) . . . . ?
C13 C12 O12 Ca1 114.5(2) . . . . ?
O22 Ca1 O12 C12 124.41(15) . . . . ?
O52 Ca1 O12 C12 -168.11(15) . . . . ?
N1 Ca1 O12 C12 55.43(15) . . . . ?
N32 Ca1 O12 C12 -12.13(16) . . . . ?
Ca2 Ca1 O12 C12 152.25(14) . . . . ?
O12 C12 C13 C14 -177.1(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
O12 C12 C13 C131 1.1(3) . . . . ?
C11 C12 C13 C131 179.4(2) . . . . ?
C14 C13 C131 C134 -3.2(3) . . . . ?
C12 C13 C131 C134 178.7(2) . . . . ?
C14 C13 C131 C133 -123.2(2) . . . . ?
C12 C13 C131 C133 58.7(3) . . . . ?
C14 C13 C131 C132 116.5(2) . . . . ?
C12 C13 C131 C132 -61.6(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C131 C13 C14 C15 -178.3(2) . . . . ?
C13 C14 C15 C16 -1.7(4) . . . . ?
C13 C14 C15 C151 178.2(2) . . . . ?
C16 C15 C151 C157 -44.6(10) . . . . ?
C14 C15 C151 C157 135.5(9) . . . . ?
C16 C15 C151 C152 135.8(5) . . . . ?
C14 C15 C151 C152 -44.1(6) . . . . ?
C16 C15 C151 C154 4.2(5) . . . . ?
C14 C15 C151 C154 -175.7(4) . . . . ?
C16 C15 C151 C156 176.7(5) . . . . ?
C14 C15 C151 C156 -3.2(6) . . . . ?
C16 C15 C151 C153 -106.2(4) . . . . ?
C14 C15 C151 C153 73.9(4) . . . . ?
C16 C15 C151 C155 74.3(5) . . . . ?
C14 C15 C151 C155 -105.6(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C1 C11 C16 C15 -180.0(2) . . . . ?
C14 C15 C16 C11 2.4(3) . . . . ?
C151 C15 C16 C11 -177.5(2) . . . . ?
C3 N1 C2 C21 -58.7(2) . . . . ?
C1 N1 C2 C21 -179.40(19) . . . . ?
Ca1 N1 C2 C21 64.6(2) . . . . ?
N1 C2 C21 C26 122.1(2) . . . . ?
N1 C2 C21 C22 -64.2(3) . . . . ?
C26 C21 C22 O22 175.78(19) . . . . ?
C2 C21 C22 O22 2.1(3) . . . . ?
C26 C21 C22 C23 -3.4(3) . . . . ?
C2 C21 C22 C23 -177.11(19) . . . . ?
C21 C22 O22 Ca1 47.5(3) . . . . ?
C23 C22 O22 Ca1 -133.28(18) . . . . ?
C21 C22 O22 Ca2 -93.8(2) . . . . ?
C23 C22 O22 Ca2 85.4(2) . . . . ?
O12 Ca1 O22 C22 -102.58(18) . . . . ?
O52 Ca1 O22 C22 -177.96(18) . . . . ?
N1 Ca1 O22 C22 -32.65(17) . . . . ?
N32 Ca1 O22 C22 36.57(18) . . . . ?
Ca2 Ca1 O22 C22 -147.22(19) . . . . ?
O12 Ca1 O22 Ca2 44.64(10) . . . . ?
O52 Ca1 O22 Ca2 -30.74(5) . . . . ?
N1 Ca1 O22 Ca2 114.57(6) . . . . ?
N32 Ca1 O22 Ca2 -176.21(6) . . . . ?
O42 Ca2 O22 C22 46.80(16) . . . . ?
O52 Ca2 O22 C22 -177.26(16) . . . . ?
N4 Ca2 O22 C22 128.72(15) . . . . ?
N62 Ca2 O22 C22 -85.67(19) . . . . ?
Ca1 Ca2 O22 C22 151.29(18) . . . . ?
O42 Ca2 O22 Ca1 -104.49(6) . . . . ?
O52 Ca2 O22 Ca1 31.45(5) . . . . ?
N4 Ca2 O22 Ca1 -22.56(10) . . . . ?
N62 Ca2 O22 Ca1 123.05(11) . . . . ?
O22 C22 C23 C24 -174.98(19) . . . . ?
C21 C22 C23 C24 4.2(3) . . . . ?
O22 C22 C23 C231 4.7(3) . . . . ?
C21 C22 C23 C231 -176.1(2) . . . . ?
C24 C23 C231 C234 0.0(3) . . . . ?
C22 C23 C231 C234 -179.7(2) . . . . ?
C24 C23 C231 C232 -118.7(2) . . . . ?
C22 C23 C231 C232 61.7(3) . . . . ?
C24 C23 C231 C233 120.1(2) . . . . ?
C22 C23 C231 C233 -59.6(3) . . . . ?
C22 C23 C24 C25 -1.5(3) . . . . ?
C231 C23 C24 C25 178.8(2) . . . . ?
C23 C24 C25 C26 -2.1(3) . . . . ?
C23 C24 C25 C251 177.3(2) . . . . ?
C26 C25 C251 C252 0.1(3) . . . . ?
C24 C25 C251 C252 -179.2(2) . . . . ?
C26 C25 C251 C254 -120.8(3) . . . . ?
C24 C25 C251 C254 59.9(3) . . . . ?
C26 C25 C251 C253 119.7(3) . . . . ?
C24 C25 C251 C253 -59.6(3) . . . . ?
C24 C25 C26 C21 2.9(3) . . . . ?
C251 C25 C26 C21 -176.4(2) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C2 C21 C26 C25 173.5(2) . . . . ?
C1 N1 C3 C31A -85.0(3) . . . . ?
C2 N1 C3 C31A 156.7(3) . . . . ?
Ca1 N1 C3 C31A 34.4(3) . . . . ?
C1 N1 C3 C31 -143.6(2) . . . . ?
C2 N1 C3 C31 98.1(3) . . . . ?
Ca1 N1 C3 C31 -24.2(3) . . . . ?
C31A C3 C31 N32 -45.5(4) . . . . ?
N1 C3 C31 N32 58.2(4) . . . . ?
C3 C31 N32 C33A -167.1(5) . . . . ?
C3 C31 N32 C34 68.8(4) . . . . ?
C3 C31 N32 C34A 92.9(7) . . . . ?
C3 C31 N32 C33 -172.6(3) . . . . ?
C3 C31 N32 C31A 43.1(3) . . . . ?
C3 C31 N32 Ca1 -56.7(3) . . . . ?
O12 Ca1 N32 C33A 176.8(5) . . . . ?
O22 Ca1 N32 C33A 27.2(5) . . . . ?
O52 Ca1 N32 C33A -50.6(6) . . . . ?
N1 Ca1 N32 C33A 102.5(5) . . . . ?
Ca2 Ca1 N32 C33A 23.0(6) . . . . ?
O12 Ca1 N32 C34 -21.1(4) . . . . ?
O22 Ca1 N32 C34 -170.7(4) . . . . ?
O52 Ca1 N32 C34 111.5(4) . . . . ?
N1 Ca1 N32 C34 -95.4(4) . . . . ?
Ca2 Ca1 N32 C34 -174.9(3) . . . . ?
O12 Ca1 N32 C31 105.0(2) . . . . ?
O22 Ca1 N32 C31 -44.6(2) . . . . ?
O52 Ca1 N32 C31 -122.4(2) . . . . ?
N1 Ca1 N32 C31 30.7(2) . . . . ?
Ca2 Ca1 N32 C31 -48.8(2) . . . . ?
O12 Ca1 N32 C34A -55.3(5) . . . . ?
O22 Ca1 N32 C34A 155.1(4) . . . . ?
O52 Ca1 N32 C34A 77.4(5) . . . . ?
N1 Ca1 N32 C34A -129.5(5) . . . . ?
Ca2 Ca1 N32 C34A 151.0(4) . . . . ?
O12 Ca1 N32 C33 -145.8(3) . . . . ?
O22 Ca1 N32 C33 64.7(3) . . . . ?
O52 Ca1 N32 C33 -13.1(4) . . . . ?
N1 Ca1 N32 C33 140.0(3) . . . . ?
Ca2 Ca1 N32 C33 60.5(3) . . . . ?
O12 Ca1 N32 C31A 51.9(3) . . . . ?
O22 Ca1 N32 C31A -97.7(3) . . . . ?
O52 Ca1 N32 C31A -175.4(2) . . . . ?
N1 Ca1 N32 C31A -22.3(2) . . . . ?
Ca2 Ca1 N32 C31A -101.8(3) . . . . ?
N1 C3 C31A N32 -58.9(5) . . . . ?
C31 C3 C31A N32 43.0(3) . . . . ?
C33A N32 C31A C3 -75.3(6) . . . . ?
C34 N32 C31A C3 160.4(5) . . . . ?
C31 N32 C31A C3 -44.6(3) . . . . ?
C34A N32 C31A C3 164.3(5) . . . . ?
C33 N32 C31A C3 -105.1(6) . . . . ?
Ca1 N32 C31A C3 49.3(4) . . . . ?
O42 Ca2 N4 C6 -121.41(15) . . . . ?
O52 Ca2 N4 C6 100.93(15) . . . . ?
O22 Ca2 N4 C6 152.57(13) . . . . ?
N62 Ca2 N4 C6 -8.35(14) . . . . ?
Ca1 Ca2 N4 C6 138.19(14) . . . . ?
O42 Ca2 N4 C4 0.49(13) . . . . ?
O52 Ca2 N4 C4 -137.17(14) . . . . ?
O22 Ca2 N4 C4 -85.53(15) . . . . ?
N62 Ca2 N4 C4 113.55(14) . . . . ?
Ca1 Ca2 N4 C4 -99.91(13) . . . . ?
O42 Ca2 N4 C5 116.60(14) . . . . ?
O52 Ca2 N4 C5 -21.07(13) . . . . ?
O22 Ca2 N4 C5 30.58(17) . . . . ?
N62 Ca2 N4 C5 -130.34(15) . . . . ?
Ca1 Ca2 N4 C5 16.20(14) . . . . ?
C6 N4 C4 C41 67.9(3) . . . . ?
C5 N4 C4 C41 -171.4(2) . . . . ?
Ca2 N4 C4 C41 -52.9(2) . . . . ?
N4 C4 C41 C46 -110.7(3) . . . . ?
N4 C4 C41 C42 70.7(3) . . . . ?
C46 C41 C42 O42 178.0(2) . . . . ?
C4 C41 C42 O42 -3.3(3) . . . . ?
C46 C41 C42 C43 -0.2(3) . . . . ?
C4 C41 C42 C43 178.4(2) . . . . ?
C41 C42 O42 Ca2 -64.2(2) . . . . ?
C43 C42 O42 Ca2 114.0(2) . . . . ?
O52 Ca2 O42 C42 124.30(15) . . . . ?
O22 Ca2 O42 C42 -167.39(16) . . . . ?
N4 Ca2 O42 C42 56.11(16) . . . . ?
N62 Ca2 O42 C42 -13.11(17) . . . . ?
Ca1 Ca2 O42 C42 153.41(15) . . . . ?
O42 C42 C43 C44 -176.5(2) . . . . ?
C41 C42 C43 C44 1.7(3) . . . . ?
O42 C42 C43 C431 3.0(3) . . . . ?
C41 C42 C43 C431 -178.8(2) . . . . ?
C44 C43 C431 C434 -120.6(2) . . . . ?
C42 C43 C431 C434 60.0(3) . . . . ?
C44 C43 C431 C432 119.3(2) . . . . ?
C42 C43 C431 C432 -60.2(3) . . . . ?
C44 C43 C431 C433 -1.0(3) . . . . ?
C42 C43 C431 C433 179.5(2) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C431 C43 C44 C45 179.7(2) . . . . ?
C43 C44 C45 C46 -1.4(3) . . . . ?
C43 C44 C45 C451 177.9(2) . . . . ?
C44 C45 C451 C453 121.1(3) . . . . ?
C46 C45 C451 C453 -59.6(3) . . . . ?
C44 C45 C451 C452 -0.1(3) . . . . ?
C46 C45 C451 C452 179.2(2) . . . . ?
C44 C45 C451 C454 -118.5(3) . . . . ?
C46 C45 C451 C454 60.8(3) . . . . ?
C42 C41 C46 C45 -2.3(4) . . . . ?
C4 C41 C46 C45 179.1(2) . . . . ?
C44 C45 C46 C41 3.0(3) . . . . ?
C451 C45 C46 C41 -176.3(2) . . . . ?
C6 N4 C5 C51 -56.2(3) . . . . ?
C4 N4 C5 C51 -177.5(2) . . . . ?
Ca2 N4 C5 C51 65.2(2) . . . . ?
N4 C5 C51 C56 122.0(2) . . . . ?
N4 C5 C51 C52 -64.1(3) . . . . ?
C56 C51 C52 O52 176.0(2) . . . . ?
C5 C51 C52 O52 2.1(3) . . . . ?
C56 C51 C52 C53 -3.2(3) . . . . ?
C5 C51 C52 C53 -177.0(2) . . . . ?
C51 C52 O52 Ca2 46.8(3) . . . . ?
C53 C52 O52 Ca2 -134.01(17) . . . . ?
C51 C52 O52 Ca1 -93.5(2) . . . . ?
C53 C52 O52 Ca1 85.7(2) . . . . ?
O42 Ca2 O52 C52 -100.90(18) . . . . ?
O22 Ca2 O52 C52 -177.32(18) . . . . ?
N4 Ca2 O52 C52 -31.80(17) . . . . ?
N62 Ca2 O52 C52 37.73(18) . . . . ?
Ca1 Ca2 O52 C52 -147.02(19) . . . . ?
O42 Ca2 O52 Ca1 46.12(10) . . . . ?
O22 Ca2 O52 Ca1 -30.30(5) . . . . ?
N4 Ca2 O52 Ca1 115.22(6) . . . . ?
N62 Ca2 O52 Ca1 -175.26(6) . . . . ?
O12 Ca1 O52 C52 45.66(15) . . . . ?
O22 Ca1 O52 C52 -178.37(16) . . . . ?
N1 Ca1 O52 C52 127.28(15) . . . . ?
N32 Ca1 O52 C52 -91.34(19) . . . . ?
Ca2 Ca1 O52 C52 150.68(18) . . . . ?
O12 Ca1 O52 Ca2 -105.03(6) . . . . ?
O22 Ca1 O52 Ca2 30.95(5) . . . . ?
N1 Ca1 O52 Ca2 -23.40(10) . . . . ?
N32 Ca1 O52 Ca2 117.97(11) . . . . ?
O52 C52 C53 C54 -174.80(19) . . . . ?
C51 C52 C53 C54 4.4(3) . . . . ?
O52 C52 C53 C531 5.1(3) . . . . ?
C51 C52 C53 C531 -175.8(2) . . . . ?
C54 C53 C531 C534 -0.1(3) . . . . ?
C52 C53 C531 C534 -179.9(2) . . . . ?
C54 C53 C531 C533 120.6(2) . . . . ?
C52 C53 C531 C533 -59.3(3) . . . . ?
C54 C53 C531 C532 -118.9(2) . . . . ?
C52 C53 C531 C532 61.2(3) . . . . ?
C52 C53 C54 C55 -2.2(3) . . . . ?
C531 C53 C54 C55 178.0(2) . . . . ?
C53 C54 C55 C56 -1.3(4) . . . . ?
C53 C54 C55 C551 177.6(2) . . . . ?
C56 C55 C551 C552 -2.4(4) . . . . ?
C54 C55 C551 C552 178.8(2) . . . . ?
C56 C55 C551 C553 -123.8(3) . . . . ?
C54 C55 C551 C553 57.5(3) . . . . ?
C56 C55 C551 C554 117.6(3) . . . . ?
C54 C55 C551 C554 -61.2(3) . . . . ?
C54 C55 C56 C51 2.6(3) . . . . ?
C551 C55 C56 C51 -176.2(2) . . . . ?
C52 C51 C56 C55 -0.4(3) . . . . ?
C5 C51 C56 C55 173.5(2) . . . . ?
C4 N4 C6 C61A -139.1(3) . . . . ?
C5 N4 C6 C61A 102.6(4) . . . . ?
Ca2 N4 C6 C61A -19.2(4) . . . . ?
C4 N4 C6 C61 -85.4(3) . . . . ?
C5 N4 C6 C61 156.3(3) . . . . ?
Ca2 N4 C6 C61 34.6(3) . . . . ?
C61A C6 C61 N62 47.0(4) . . . . ?
N4 C6 C61 N62 -53.8(4) . . . . ?
C6 C61 N62 C63A 152.5(5) . . . . ?
C6 C61 N62 C64 -81.5(5) . . . . ?
C6 C61 N62 C61A -44.3(4) . . . . ?
C6 C61 N62 C63 161.0(4) . . . . ?
C6 C61 N62 C64A -105.3(7) . . . . ?
C6 C61 N62 Ca2 40.5(4) . . . . ?
O42 Ca2 N62 C63A -17.8(5) . . . . ?
O52 Ca2 N62 C63A -167.8(5) . . . . ?
O22 Ca2 N62 C63A 110.7(5) . . . . ?
N4 Ca2 N62 C63A -93.3(5) . . . . ?
Ca1 Ca2 N62 C63A -173.4(5) . . . . ?
O42 Ca2 N62 C64 -177.8(3) . . . . ?
O52 Ca2 N62 C64 32.3(3) . . . . ?
O22 Ca2 N62 C64 -49.2(4) . . . . ?
N4 Ca2 N62 C64 106.8(3) . . . . ?
Ca1 Ca2 N62 C64 26.6(4) . . . . ?
O42 Ca2 N62 C61 59.0(2) . . . . ?
O52 Ca2 N62 C61 -91.0(2) . . . . ?
O22 Ca2 N62 C61 -172.5(2) . . . . ?
N4 Ca2 N62 C61 -16.5(2) . . . . ?
Ca1 Ca2 N62 C61 -96.6(2) . . . . ?
O42 Ca2 N62 C61A 105.5(3) . . . . ?
O52 Ca2 N62 C61A -44.5(3) . . . . ?
O22 Ca2 N62 C61A -126.0(3) . . . . ?
N4 Ca2 N62 C61A 30.1(3) . . . . ?
Ca1 Ca2 N62 C61A -50.1(3) . . . . ?
O42 Ca2 N62 C63 -55.3(3) . . . . ?
O52 Ca2 N62 C63 154.8(3) . . . . ?
O22 Ca2 N62 C63 73.3(4) . . . . ?
N4 Ca2 N62 C63 -130.7(3) . . . . ?
Ca1 Ca2 N62 C63 149.1(3) . . . . ?
O42 Ca2 N62 C64A -147.0(5) . . . . ?
O52 Ca2 N62 C64A 63.1(5) . . . . ?
O22 Ca2 N62 C64A -18.5(5) . . . . ?
N4 Ca2 N62 C64A 137.6(5) . . . . ?
Ca1 Ca2 N62 C64A 57.4(5) . . . . ?
N4 C6 C61A N62 56.7(5) . . . . ?
C61 C6 C61A N62 -47.3(4) . . . . ?
C63A N62 C61A C6 66.7(6) . . . . ?
C64 N62 C61A C6 -166.2(6) . . . . ?
C61 N62 C61A C6 49.2(4) . . . . ?
C63 N62 C61A C6 92.8(7) . . . . ?
C64A N62 C61A C6 -171.5(6) . . . . ?
Ca2 N62 C61A C6 -57.0(4) . . . . ?
C71 C72 O73 C74 178.3(3) . . . . ?
C72 O73 C74 C75 -176.1(3) . . . . ?
loop_
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1 PubChem 168347313
