#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003602.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_7003602
loop_
_publ_author_name
'Barrett, Anthony G. M.'
'Crimmin, Mark R.'
'Hill, Michael S.'
'Hitchcock, Peter B.'
'Procopiou, Panayiotis A.'
_publ_section_title
;
 Insertion reactions of β-diketiminate-stabilised calcium amides with
 1,3-dialkylcarbodiimides
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4474
_journal_page_last               4481
_journal_paper_doi               10.1039/b717383k
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H71 Ca N5 O2'
_chemical_formula_sum            'C43 H71 Ca N5 O2'
_chemical_formula_weight         730.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_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             2006-12-08T15:06:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.220(1)
_cell_angle_beta                 90.253(1)
_cell_angle_gamma                115.174(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6498(3)
_cell_length_b                   11.6365(3)
_cell_length_c                   19.3576(3)
_cell_measurement_reflns_used    20087
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     2143.06(9)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.364269E-1
_diffrn_orient_matrix_UB_12      -0.327963E-1
_diffrn_orient_matrix_UB_13      -0.420967E-1
_diffrn_orient_matrix_UB_21      -0.854449E-1
_diffrn_orient_matrix_UB_22      -0.834691E-1
_diffrn_orient_matrix_UB_23      -0.58445E-2
_diffrn_orient_matrix_UB_31      -0.468433E-1
_diffrn_orient_matrix_UB_32      0.347976E-1
_diffrn_orient_matrix_UB_33      -0.305386E-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  0.0491
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31745
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.8902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+2.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                7247
_reflns_number_total             8373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717383k.txt
_cod_data_source_block           (8)-dec706
_cod_database_code               7003602
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
Ca Ca 0.34677(5) 0.29818(5) 0.24645(3) 0.01954(14) Uani 1 1 d . . .
O1 O 0.57388(19) 0.46858(19) 0.31523(10) 0.0290(4) Uani 1 1 d . . .
O3 O 0.3676(2) 0.2098(2) 0.35202(10) 0.0356(5) Uani 1 1 d . . .
N1 N 0.2579(2) 0.45873(19) 0.25268(11) 0.0191(4) Uani 1 1 d . . .
N2 N 0.0993(2) 0.16775(19) 0.25246(11) 0.0207(4) Uani 1 1 d . . .
N3 N 0.3801(2) 0.2603(2) 0.12381(11) 0.0264(5) Uani 1 1 d . . .
N4 N 0.6170(3) 0.3474(2) 0.09199(13) 0.0309(5) Uani 1 1 d . . .
H4X H 0.587(4) 0.359(3) 0.053(2) 0.047(10) Uiso 1 1 d . . .
N5 N 0.5509(2) 0.2865(2) 0.20357(11) 0.0248(5) Uani 1 1 d . . .
C1 C 0.1467(3) 0.4293(2) 0.21060(13) 0.0205(5) Uani 1 1 d . . .
C2 C 0.0483(3) 0.3027(2) 0.18390(13) 0.0232(5) Uani 1 1 d . . .
H2 H -0.0077 0.2963 0.1439 0.028 Uiso 1 1 calc R . .
C3 C 0.0188(3) 0.1845(2) 0.20620(13) 0.0225(5) Uani 1 1 d . . .
C4 C 0.1154(3) 0.5338(3) 0.18681(15) 0.0296(6) Uani 1 1 d . . .
H4C H 0.131 0.5355 0.137 0.044 Uiso 1 1 calc R . .
H4B H 0.1767 0.6174 0.2141 0.044 Uiso 1 1 calc R . .
H4A H 0.0182 0.516 0.194 0.044 Uiso 1 1 calc R . .
C5 C -0.1142(3) 0.0726(3) 0.17253(16) 0.0325(6) Uani 1 1 d . . .
H5C H -0.1473 0.0068 0.203 0.049 Uiso 1 1 calc R . .
H5B H -0.0958 0.0356 0.1272 0.049 Uiso 1 1 calc R . .
H5A H -0.1853 0.1033 0.1657 0.049 Uiso 1 1 calc R . .
C6 C 0.3342(3) 0.5891(2) 0.28641(13) 0.0201(5) Uani 1 1 d . . .
C7 C 0.2999(3) 0.6243(2) 0.35408(14) 0.0237(5) Uani 1 1 d . . .
C8 C 0.3737(3) 0.7499(3) 0.38854(15) 0.0301(6) Uani 1 1 d . . .
H8 H 0.3482 0.7753 0.4331 0.036 Uiso 1 1 calc R . .
C9 C 0.4835(3) 0.8382(3) 0.35881(16) 0.0361(7) Uani 1 1 d . . .
H9 H 0.5334 0.9235 0.383 0.043 Uiso 1 1 calc R . .
C10 C 0.5207(3) 0.8021(3) 0.29375(16) 0.0336(7) Uani 1 1 d . . .
H10 H 0.5976 0.8629 0.2741 0.04 Uiso 1 1 calc R . .
C11 C 0.4477(3) 0.6784(3) 0.25648(14) 0.0267(6) Uani 1 1 d . . .
C12 C 0.1851(3) 0.5259(3) 0.38928(14) 0.0273(6) Uani 1 1 d . . .
H12 H 0.1748 0.4389 0.3673 0.033 Uiso 1 1 calc R . .
C13 C 0.0466(3) 0.5299(4) 0.37688(18) 0.0446(8) Uani 1 1 d . . .
H13C H 0.0546 0.6159 0.3953 0.067 Uiso 1 1 calc R . .
H13B H -0.0245 0.4662 0.4008 0.067 Uiso 1 1 calc R . .
H13A H 0.02 0.5102 0.3266 0.067 Uiso 1 1 calc R . .
C14 C 0.2202(4) 0.5403(3) 0.46743(16) 0.0405(7) Uani 1 1 d . . .
H14C H 0.1515 0.4663 0.486 0.061 Uiso 1 1 calc R . .
H14B H 0.2185 0.6195 0.4916 0.061 Uiso 1 1 calc R . .
H14A H 0.3131 0.5441 0.4749 0.061 Uiso 1 1 calc R . .
C15 C 0.4945(3) 0.6447(3) 0.18526(15) 0.0339(7) Uani 1 1 d . . .
H15 H 0.4357 0.5514 0.1677 0.041 Uiso 1 1 calc R . .
C16 C 0.6457(4) 0.6663(3) 0.18985(18) 0.0446(8) Uani 1 1 d . . .
H16C H 0.7058 0.7583 0.2035 0.067 Uiso 1 1 calc R . .
H16B H 0.6693 0.6357 0.1442 0.067 Uiso 1 1 calc R . .
H16A H 0.6594 0.6187 0.2248 0.067 Uiso 1 1 calc R . .
C17 C 0.4748(4) 0.7224(4) 0.13206(18) 0.0511(9) Uani 1 1 d . . .
H17C H 0.5034 0.6969 0.0866 0.077 Uiso 1 1 calc R . .
H17B H 0.5318 0.8144 0.1482 0.077 Uiso 1 1 calc R . .
H17A H 0.3767 0.7058 0.1274 0.077 Uiso 1 1 calc R . .
C18 C 0.0474(3) 0.0513(2) 0.28183(14) 0.0244(5) Uani 1 1 d . . .
C19 C -0.0180(3) 0.0480(3) 0.34516(15) 0.0279(6) Uani 1 1 d . . .
C20 C -0.0553(3) -0.0604(3) 0.37762(16) 0.0360(7) Uani 1 1 d . . .
H20 H -0.0999 -0.0638 0.4202 0.043 Uiso 1 1 calc R . .
C21 C -0.0288(4) -0.1633(3) 0.34906(17) 0.0393(7) Uani 1 1 d . . .
H21 H -0.0528 -0.2354 0.3725 0.047 Uiso 1 1 calc R . .
C22 C 0.0330(3) -0.1606(3) 0.28627(16) 0.0347(7) Uani 1 1 d . . .
H22 H 0.0501 -0.2317 0.2666 0.042 Uiso 1 1 calc R . .
C23 C 0.0708(3) -0.0547(2) 0.25115(15) 0.0268(6) Uani 1 1 d . . .
C24 C -0.0477(3) 0.1608(3) 0.37777(15) 0.0305(6) Uani 1 1 d . . .
H24 H 0.0291 0.241 0.3663 0.037 Uiso 1 1 calc R . .
C25 C -0.1829(3) 0.1533(3) 0.3470(2) 0.0457(8) Uani 1 1 d . . .
H25C H -0.2597 0.0715 0.3532 0.069 Uiso 1 1 calc R . .
H25B H -0.1761 0.1588 0.297 0.069 Uiso 1 1 calc R . .
H25A H -0.2001 0.2248 0.371 0.069 Uiso 1 1 calc R . .
C26 C -0.0485(4) 0.1759(4) 0.45770(18) 0.0496(9) Uani 1 1 d . . .
H26C H 0.0368 0.1768 0.4775 0.074 Uiso 1 1 calc R . .
H26B H -0.1295 0.1037 0.4708 0.074 Uiso 1 1 calc R . .
H26A H -0.0535 0.2568 0.4759 0.074 Uiso 1 1 calc R . .
C27 C 0.1322(3) -0.0597(3) 0.18034(15) 0.0328(6) Uani 1 1 d . . .
H27 H 0.1407 0.0179 0.1606 0.039 Uiso 1 1 calc R . .
C28 C 0.2766(4) -0.0556(3) 0.18505(18) 0.0441(8) Uani 1 1 d . . .
H28C H 0.2739 -0.1256 0.2087 0.066 Uiso 1 1 calc R . .
H28B H 0.3417 0.0271 0.2117 0.066 Uiso 1 1 calc R . .
H28A H 0.3072 -0.0656 0.1378 0.066 Uiso 1 1 calc R . .
C29 C 0.0341(4) -0.1784(3) 0.12913(18) 0.0456(8) Uani 1 1 d . . .
H29C H 0.0299 -0.2563 0.1448 0.068 Uiso 1 1 calc R . .
H29B H 0.069 -0.1735 0.0824 0.068 Uiso 1 1 calc R . .
H29A H -0.0591 -0.1812 0.1275 0.068 Uiso 1 1 calc R . .
C30 C 0.6895(3) 0.3736(3) 0.23537(15) 0.0304(6) Uani 1 1 d . . .
H31B H 0.7314 0.4474 0.2098 0.036 Uiso 1 1 calc R . .
H31A H 0.75 0.3281 0.2328 0.036 Uiso 1 1 calc R . .
C31 C 0.6784(3) 0.4211(3) 0.31094(16) 0.0347(7) Uani 1 1 d . . .
H32B H 0.6536 0.3499 0.3384 0.042 Uiso 1 1 calc R . .
H32A H 0.7692 0.4906 0.3309 0.042 Uiso 1 1 calc R . .
C32 C 0.5994(3) 0.5629(3) 0.37561(16) 0.0397(7) Uani 1 1 d . . .
H33C H 0.6845 0.6398 0.3713 0.059 Uiso 1 1 calc R . .
H33B H 0.6106 0.5284 0.4173 0.059 Uiso 1 1 calc R . .
H33A H 0.5208 0.5856 0.3798 0.059 Uiso 1 1 calc R . .
C33 C 0.5149(3) 0.2955(3) 0.13897(13) 0.0237(5) Uani 1 1 d . . .
C34 C 0.3273(3) 0.2453(3) 0.05128(14) 0.0294(6) Uani 1 1 d . . .
H35 H 0.393 0.2281 0.0193 0.035 Uiso 1 1 calc R . .
C35 C 0.1855(3) 0.1309(3) 0.03691(15) 0.0387(7) Uani 1 1 d . . .
H37C H 0.1206 0.1447 0.0691 0.058 Uiso 1 1 calc R . .
H37B H 0.1938 0.0525 0.0439 0.058 Uiso 1 1 calc R . .
H37A H 0.1506 0.1216 -0.0115 0.058 Uiso 1 1 calc R . .
C36 C 0.3182(4) 0.3664(3) 0.03639(16) 0.0388(7) Uani 1 1 d . . .
H36C H 0.411 0.4385 0.0438 0.058 Uiso 1 1 calc R . .
H36B H 0.2556 0.3855 0.068 0.058 Uiso 1 1 calc R . .
H36A H 0.2822 0.3531 -0.0122 0.058 Uiso 1 1 calc R . .
C37 C 0.7193(3) 0.2961(3) 0.07652(15) 0.0361(7) Uani 1 1 d . . .
H38 H 0.7677 0.3001 0.1218 0.043 Uiso 1 1 calc R . .
C38 C 0.6520(4) 0.1568(4) 0.0407(2) 0.0581(10) Uani 1 1 d . . .
H39C H 0.6051 0.1508 -0.0043 0.087 Uiso 1 1 calc R . .
H39B H 0.5838 0.1044 0.0705 0.087 Uiso 1 1 calc R . .
H39A H 0.7236 0.1255 0.0328 0.087 Uiso 1 1 calc R . .
C39 C 0.8266(4) 0.3828(4) 0.03273(19) 0.0524(10) Uani 1 1 d . . .
H40C H 0.8692 0.4711 0.0581 0.079 Uiso 1 1 calc R . .
H40B H 0.7811 0.3808 -0.0118 0.079 Uiso 1 1 calc R . .
H40A H 0.8986 0.3523 0.0237 0.079 Uiso 1 1 calc R . .
C40 C 0.3305(4) 0.2563(4) 0.41776(17) 0.0456(8) Uani 1 1 d . . .
H41B H 0.2375 0.2552 0.4123 0.055 Uiso 1 1 calc R . .
H41A H 0.3989 0.3457 0.4351 0.055 Uiso 1 1 calc R . .
C41 C 0.3292(6) 0.1710(4) 0.4675(2) 0.0642(12) Uani 1 1 d . . .
H42B H 0.2338 0.1043 0.4705 0.077 Uiso 1 1 calc R . .
H42A H 0.3668 0.2206 0.5148 0.077 Uiso 1 1 calc R . .
C42 C 0.4225(5) 0.1110(4) 0.43664(19) 0.0611(11) Uani 1 1 d . . .
H43B H 0.5213 0.166 0.4525 0.073 Uiso 1 1 calc R . .
H43A H 0.3955 0.0247 0.4496 0.073 Uiso 1 1 calc R . .
C43 C 0.3982(4) 0.1025(4) 0.36047(18) 0.0468(8) Uani 1 1 d . . .
H44B H 0.482 0.1087 0.3362 0.056 Uiso 1 1 calc R . .
H44A H 0.3191 0.02 0.341 0.056 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 0 '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
N5 Ca N3 56.59(7) . . ?
N5 Ca N1 133.68(8) . . ?
N3 Ca N1 102.65(8) . . ?
N5 Ca N2 141.92(8) . . ?
N3 Ca N2 103.26(8) . . ?
N1 Ca N2 78.69(7) . . ?
N5 Ca O3 92.08(7) . . ?
N3 Ca O3 137.06(8) . . ?
N1 Ca O3 120.17(7) . . ?
N2 Ca O3 83.39(7) . . ?
N5 Ca O1 66.59(7) . . ?
N3 Ca O1 111.10(7) . . ?
N1 Ca O1 89.38(7) . . ?
N2 Ca O1 145.35(7) . . ?
O3 Ca O1 74.70(7) . . ?
C32 O1 C31 111.8(2) . . ?
C32 O1 Ca 132.36(17) . . ?
C31 O1 Ca 109.48(16) . . ?
C40 O3 C43 108.8(2) . . ?
C40 O3 Ca 119.96(17) . . ?
C43 O3 Ca 130.89(18) . . ?
C1 N1 C6 118.9(2) . . ?
C1 N1 Ca 116.10(16) . . ?
C6 N1 Ca 123.51(15) . . ?
C3 N2 C18 119.6(2) . . ?
C3 N2 Ca 114.08(16) . . ?
C18 N2 Ca 122.19(16) . . ?
C33 N3 C34 120.3(2) . . ?
C33 N3 Ca 90.21(15) . . ?
C34 N3 Ca 147.43(17) . . ?
C33 N4 C37 120.6(2) . . ?
C33 N4 H4X 115(3) . . ?
C37 N4 H4X 109(2) . . ?
C33 N5 C30 119.1(2) . . ?
C33 N5 Ca 91.27(15) . . ?
C30 N5 Ca 122.02(17) . . ?
N1 C1 C2 124.8(2) . . ?
N1 C1 C4 120.9(2) . . ?
C2 C1 C4 114.2(2) . . ?
C3 C2 C1 131.3(2) . . ?
C3 C2 H2 114.4 . . ?
C1 C2 H2 114.4 . . ?
N2 C3 C2 124.2(2) . . ?
N2 C3 C5 120.7(2) . . ?
C2 C3 C5 115.1(2) . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5C C5 H5B 109.5 . . ?
C3 C5 H5A 109.5 . . ?
H5C C5 H5A 109.5 . . ?
H5B C5 H5A 109.5 . . ?
C11 C6 C7 119.9(2) . . ?
C11 C6 N1 122.0(2) . . ?
C7 C6 N1 118.0(2) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 C12 120.4(2) . . ?
C6 C7 C12 120.5(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C15 118.7(2) . . ?
C6 C11 C15 122.5(2) . . ?
C13 C12 C7 111.7(2) . . ?
C13 C12 C14 110.3(2) . . ?
C7 C12 C14 112.6(2) . . ?
C13 C12 H12 107.3 . . ?
C7 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C11 111.8(3) . . ?
C16 C15 C17 109.2(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 H15 108.1 . . ?
C11 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 N2 120.8(2) . . ?
C19 C18 N2 118.6(2) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C24 120.5(2) . . ?
C18 C19 C24 120.8(2) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.7(3) . . ?
C22 C23 C27 118.8(2) . . ?
C18 C23 C27 122.5(2) . . ?
C25 C24 C19 112.3(3) . . ?
C25 C24 C26 109.4(3) . . ?
C19 C24 C26 113.5(2) . . ?
C25 C24 H24 107.1 . . ?
C19 C24 H24 107.1 . . ?
C26 C24 H24 107.1 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C28 C27 C23 113.4(3) . . ?
C28 C27 C29 110.2(3) . . ?
C23 C27 C29 110.8(3) . . ?
C28 C27 H27 107.4 . . ?
C23 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28C 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
C27 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
N5 C30 C31 109.1(2) . . ?
N5 C30 H31B 109.9 . . ?
C31 C30 H31B 109.9 . . ?
N5 C30 H31A 109.9 . . ?
C31 C30 H31A 109.9 . . ?
H31B C30 H31A 108.3 . . ?
O1 C31 C30 109.7(2) . . ?
O1 C31 H32B 109.7 . . ?
C30 C31 H32B 109.7 . . ?
O1 C31 H32A 109.7 . . ?
C30 C31 H32A 109.7 . . ?
H32B C31 H32A 108.2 . . ?
O1 C32 H33C 109.5 . . ?
O1 C32 H33B 109.5 . . ?
H33C C32 H33B 109.5 . . ?
O1 C32 H33A 109.5 . . ?
H33C C32 H33A 109.5 . . ?
H33B C32 H33A 109.5 . . ?
N3 C33 N5 116.5(2) . . ?
N3 C33 N4 122.8(2) . . ?
N5 C33 N4 120.6(2) . . ?
N3 C34 C36 111.5(2) . . ?
N3 C34 C35 109.8(2) . . ?
C36 C34 C35 110.2(3) . . ?
N3 C34 H35 108.4 . . ?
C36 C34 H35 108.4 . . ?
C35 C34 H35 108.4 . . ?
C34 C35 H37C 109.5 . . ?
C34 C35 H37B 109.5 . . ?
H37C C35 H37B 109.5 . . ?
C34 C35 H37A 109.5 . . ?
H37C C35 H37A 109.5 . . ?
H37B C35 H37A 109.5 . . ?
C34 C36 H36C 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C34 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
N4 C37 C38 112.2(3) . . ?
N4 C37 C39 108.2(3) . . ?
C38 C37 C39 112.0(3) . . ?
N4 C37 H38 108.1 . . ?
C38 C37 H38 108.1 . . ?
C39 C37 H38 108.1 . . ?
C37 C38 H39C 109.5 . . ?
C37 C38 H39B 109.5 . . ?
H39C C38 H39B 109.5 . . ?
C37 C38 H39A 109.5 . . ?
H39C C38 H39A 109.5 . . ?
H39B C38 H39A 109.5 . . ?
C37 C39 H40C 109.5 . . ?
C37 C39 H40B 109.5 . . ?
H40C C39 H40B 109.5 . . ?
C37 C39 H40A 109.5 . . ?
H40C C39 H40A 109.5 . . ?
H40B C39 H40A 109.5 . . ?
O3 C40 C41 107.6(3) . . ?
O3 C40 H41B 110.2 . . ?
C41 C40 H41B 110.2 . . ?
O3 C40 H41A 110.2 . . ?
C41 C40 H41A 110.2 . . ?
H41B C40 H41A 108.5 . . ?
C40 C41 C42 103.6(3) . . ?
C40 C41 H42B 111 . . ?
C42 C41 H42B 111 . . ?
C40 C41 H42A 111 . . ?
C42 C41 H42A 111 . . ?
H42B C41 H42A 109 . . ?
C43 C42 C41 103.1(3) . . ?
C43 C42 H43B 111.1 . . ?
C41 C42 H43B 111.1 . . ?
C43 C42 H43A 111.1 . . ?
C41 C42 H43A 111.1 . . ?
H43B C42 H43A 109.1 . . ?
O3 C43 C42 105.9(3) . . ?
O3 C43 H44B 110.6 . . ?
C42 C43 H44B 110.6 . . ?
O3 C43 H44A 110.6 . . ?
C42 C43 H44A 110.6 . . ?
H44B C43 H44A 108.7 . . ?
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
Ca N5 2.380(2) . ?
Ca N3 2.408(2) . ?
Ca N1 2.417(2) . ?
Ca N2 2.432(2) . ?
Ca O3 2.464(2) . ?
Ca O1 2.5867(19) . ?
O1 C32 1.422(3) . ?
O1 C31 1.436(3) . ?
O3 C40 1.434(4) . ?
O3 C43 1.449(4) . ?
N1 C1 1.323(3) . ?
N1 C6 1.432(3) . ?
N2 C3 1.327(3) . ?
N2 C18 1.432(3) . ?
N3 C33 1.332(3) . ?
N3 C34 1.469(3) . ?
N4 C33 1.408(3) . ?
N4 C37 1.462(4) . ?
N4 H4X 0.87(4) . ?
N5 C33 1.338(3) . ?
N5 C30 1.459(3) . ?
C1 C2 1.414(4) . ?
C1 C4 1.519(3) . ?
C2 C3 1.407(4) . ?
C2 H2 0.95 . ?
C3 C5 1.519(4) . ?
C4 H4C 0.98 . ?
C4 H4B 0.98 . ?
C4 H4A 0.98 . ?
C5 H5C 0.98 . ?
C5 H5B 0.98 . ?
C5 H5A 0.98 . ?
C6 C11 1.410(4) . ?
C6 C7 1.413(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.519(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.95 . ?
C9 C10 1.383(4) . ?
C9 H9 0.95 . ?
C10 C11 1.394(4) . ?
C10 H10 0.95 . ?
C11 C15 1.523(4) . ?
C12 C13 1.515(4) . ?
C12 C14 1.525(4) . ?
C12 H12 1 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C16 1.521(5) . ?
C15 C17 1.533(5) . ?
C15 H15 1 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 H17C 0.98 . ?
C17 H17B 0.98 . ?
C17 H17A 0.98 . ?
C18 C23 1.410(4) . ?
C18 C19 1.410(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.530(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.95 . ?
C21 C22 1.382(4) . ?
C21 H21 0.95 . ?
C22 C23 1.401(4) . ?
C22 H22 0.95 . ?
C23 C27 1.526(4) . ?
C24 C25 1.519(5) . ?
C24 C26 1.532(4) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 C28 1.519(5) . ?
C27 C29 1.534(4) . ?
C27 H27 1 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 H29C 0.98 . ?
C29 H29B 0.98 . ?
C29 H29A 0.98 . ?
C30 C31 1.512(4) . ?
C30 H31B 0.99 . ?
C30 H31A 0.99 . ?
C31 H32B 0.99 . ?
C31 H32A 0.99 . ?
C32 H33C 0.98 . ?
C32 H33B 0.98 . ?
C32 H33A 0.98 . ?
C34 C36 1.520(4) . ?
C34 C35 1.520(4) . ?
C34 H35 1 . ?
C35 H37C 0.98 . ?
C35 H37B 0.98 . ?
C35 H37A 0.98 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 C38 1.518(5) . ?
C37 C39 1.521(5) . ?
C37 H38 1 . ?
C38 H39C 0.98 . ?
C38 H39B 0.98 . ?
C38 H39A 0.98 . ?
C39 H40C 0.98 . ?
C39 H40B 0.98 . ?
C39 H40A 0.98 . ?
C40 C41 1.475(5) . ?
C40 H41B 0.99 . ?
C40 H41A 0.99 . ?
C41 C42 1.519(5) . ?
C41 H42B 0.99 . ?
C41 H42A 0.99 . ?
C42 C43 1.478(5) . ?
C42 H43B 0.99 . ?
C42 H43A 0.99 . ?
C43 H44B 0.99 . ?
C43 H44A 0.99 . ?
