#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007609.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_7007609
loop_
_publ_author_name
'Cox, Andrew R. F.'
'Gibson, Vernon C.'
'Marshall, Edward L.'
'White, Andrew J. P.'
'Yeldon, David'
_publ_section_title
;
 Coordination complexes bearing potentially tetradentate phenoxyamine
 ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5014
_journal_page_last               5023
_journal_paper_doi               10.1039/b607753f
_journal_year                    2006
_chemical_formula_sum            'C61 H108 Ca N6 O2'
_chemical_formula_weight         997.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.331(8)
_cell_angle_beta                 107.408(8)
_cell_angle_gamma                100.882(8)
_cell_formula_units_Z            1
_cell_length_a                   10.8234(10)
_cell_length_b                   12.9659(12)
_cell_length_c                   13.1370(11)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6590
_cell_measurement_theta_min      4.2931
_cell_volume                     1558.8(3)
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       ω
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16621
_diffrn_reflns_theta_full        32.73
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.99444
_exptl_absorpt_correction_T_min  0.98468
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.1754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3555
_refine_ls_wR_factor_ref         0.3674
_reflns_number_gt                8941
_reflns_number_total             10277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607753f.txt
_cod_data_source_block           Compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1558.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007609
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 0.5000 0.5000 0.0000 0.0159(2) Uani 1 2 d S . .
O1 O 0.3487(3) 0.4067(3) 0.0446(3) 0.0318(7) Uani 1 1 d . . .
C1 C 0.3403(4) 0.3589(4) 0.1176(4) 0.0274(8) Uani 1 1 d . . .
C2 C 0.2145(4) 0.2805(4) 0.0991(4) 0.0271(8) Uani 1 1 d . . .
C3 C 0.2151(5) 0.2322(4) 0.1791(4) 0.0299(8) Uani 1 1 d . . .
H3A H 0.1311 0.1804 0.1659 0.036 Uiso 1 1 calc R . .
C4 C 0.3310(5) 0.2549(4) 0.2770(4) 0.0316(9) Uani 1 1 d . B .
C5 C 0.4523(4) 0.3330(4) 0.2943(4) 0.0311(9) Uani 1 1 d . . .
H5A H 0.5330 0.3525 0.3613 0.037 Uiso 1 1 calc R . .
C6 C 0.4594(4) 0.3830(4) 0.2175(4) 0.0282(8) Uani 1 1 d . . .
C7 C 0.5923(4) 0.4740(4) 0.2500(4) 0.0300(8) Uani 1 1 d . . .
H7A H 0.5772 0.5503 0.2709 0.036 Uiso 1 1 calc R . .
H7B H 0.6610 0.4783 0.3221 0.036 Uiso 1 1 calc R . .
N8 N 0.6528(4) 0.4580(3) 0.1602(3) 0.0282(7) Uani 1 1 d D A .
C9 C 0.6528(5) 0.3380(4) 0.1050(4) 0.0370(10) Uani 1 1 d D . .
H9A H 0.5645 0.2834 0.0891 0.044 Uiso 0.842(6) 1 calc PR A 1
H9B H 0.7266 0.3261 0.1613 0.044 Uiso 0.842(6) 1 calc PR A 1
H9C H 0.6332 0.2998 0.1520 0.044 Uiso 0.158(6) 1 d PR A 2
H9D H 0.7440 0.3416 0.1103 0.044 Uiso 0.158(6) 1 d PR A 2
C10 C 0.6735(6) 0.3095(5) -0.0091(5) 0.0359(12) Uani 0.842(6) 1 d PD A 1
H10A H 0.7578 0.3682 0.0057 0.043 Uiso 0.842(6) 1 calc PR A 1
H10B H 0.6874 0.2328 -0.0344 0.043 Uiso 0.842(6) 1 calc PR A 1
N11 N 0.5565(4) 0.3064(3) -0.1074(3) 0.0318(8) Uani 1 1 d D . .
C12 C 0.4436(6) 0.1952(5) -0.1548(5) 0.0389(13) Uani 0.842(6) 1 d PD A 1
H12A H 0.4058 0.1976 -0.0944 0.047 Uiso 0.842(6) 1 calc PR A 1
H12B H 0.4817 0.1304 -0.1692 0.047 Uiso 0.842(6) 1 calc PR A 1
C13 C 0.3268(7) 0.1705(6) -0.2697(6) 0.0501(16) Uani 0.842(6) 1 d PD A 1
H13A H 0.2564 0.0963 -0.2961 0.075 Uiso 0.842(6) 1 calc PR A 1
H13B H 0.3628 0.1663 -0.3307 0.075 Uiso 0.842(6) 1 calc PR A 1
H13C H 0.2866 0.2332 -0.2558 0.075 Uiso 0.842(6) 1 calc PR A 1
C14 C 0.6066(7) 0.3146(5) -0.2000(5) 0.0394(13) Uani 0.842(6) 1 d PD A 1
H14A H 0.6829 0.3889 -0.1631 0.047 Uiso 0.842(6) 1 calc PR A 1
H14B H 0.5315 0.3191 -0.2619 0.047 Uiso 0.842(6) 1 calc PR A 1
C15 C 0.6557(7) 0.2170(6) -0.2605(6) 0.0478(15) Uani 0.842(6) 1 d PD A 1
H15A H 0.6857 0.2327 -0.3187 0.072 Uiso 0.842(6) 1 calc PR A 1
H15B H 0.5806 0.1428 -0.3006 0.072 Uiso 0.842(6) 1 calc PR A 1
H15C H 0.7325 0.2128 -0.2012 0.072 Uiso 0.842(6) 1 calc PR A 1
C10' C 0.5594(18) 0.2635(14) -0.0169(11) 0.027(5) Uiso 0.158(6) 1 d PD A 2
H10C H 0.4656 0.2438 -0.0187 0.033 Uiso 0.158(6) 1 calc PR A 2
H10D H 0.5808 0.1900 -0.0411 0.033 Uiso 0.158(6) 1 calc PR A 2
C12' C 0.426(2) 0.2374(17) -0.2136(15) 0.036(6) Uiso 0.158(6) 1 d PD A 2
H12C H 0.4143 0.2790 -0.2646 0.043 Uiso 0.158(6) 1 calc PR A 2
H12D H 0.3489 0.2335 -0.1877 0.043 Uiso 0.158(6) 1 calc PR A 2
C13' C 0.418(3) 0.1133(17) -0.287(2) 0.043(7) Uiso 0.158(6) 1 d PD A 2
H13D H 0.3291 0.0740 -0.3552 0.065 Uiso 0.158(6) 1 calc PR A 2
H13E H 0.4265 0.0705 -0.2385 0.065 Uiso 0.158(6) 1 calc PR A 2
H13F H 0.4918 0.1161 -0.3156 0.065 Uiso 0.158(6) 1 calc PR A 2
C14' C 0.6839(19) 0.319(2) -0.127(2) 0.031(6) Uiso 0.158(6) 1 d PD A 2
H14C H 0.7022 0.2443 -0.1455 0.037 Uiso 0.158(6) 1 calc PR A 2
H14D H 0.7604 0.3781 -0.0525 0.037 Uiso 0.158(6) 1 calc PR A 2
C15' C 0.682(2) 0.356(2) -0.227(2) 0.029(5) Uiso 0.158(6) 1 d PD A 2
H15D H 0.7708 0.3658 -0.2327 0.043 Uiso 0.158(6) 1 calc PR A 2
H15E H 0.6621 0.4294 -0.2096 0.043 Uiso 0.158(6) 1 calc PR A 2
H15F H 0.6101 0.2955 -0.3018 0.043 Uiso 0.158(6) 1 calc PR A 2
C16 C 0.7915(4) 0.5450(4) 0.2143(4) 0.0351(10) Uani 1 1 d . . .
H16A H 0.7843 0.6231 0.2521 0.042 Uiso 1 1 calc R A .
H16B H 0.8220 0.5439 0.1502 0.042 Uiso 1 1 calc R . .
C17 C 0.9030(5) 0.5294(6) 0.3067(6) 0.0570(17) Uani 1 1 d D A .
H17A H 0.8700 0.5216 0.3671 0.068 Uiso 1 1 calc R . .
H17B H 0.9213 0.4570 0.2678 0.068 Uiso 1 1 calc R . .
N18 N 1.0299(4) 0.6281(4) 0.3642(4) 0.0497(11) Uani 1 1 d D . .
C19 C 1.1462(6) 0.6009(6) 0.4302(6) 0.0526(19) Uani 0.844(12) 1 d PDU A 1
H19A H 1.1189 0.5667 0.4800 0.063 Uiso 0.844(12) 1 calc PR A 1
H19B H 1.2241 0.6738 0.4832 0.063 Uiso 0.844(12) 1 calc PR A 1
C20 C 1.1908(10) 0.5174(9) 0.3485(11) 0.090(4) Uani 0.844(12) 1 d PD A 1
H20A H 1.2671 0.5008 0.3952 0.135 Uiso 0.844(12) 1 calc PR A 1
H20B H 1.2203 0.5521 0.3008 0.135 Uiso 0.844(12) 1 calc PR A 1
H20C H 1.1140 0.4449 0.2965 0.135 Uiso 0.844(12) 1 calc PR A 1
C21 C 1.0152(10) 0.7232(9) 0.4585(9) 0.098(4) Uani 0.844(12) 1 d PD A 1
H21A H 1.0352 0.7086 0.5299 0.118 Uiso 0.844(12) 1 calc PR A 1
H21B H 0.9194 0.7229 0.4315 0.118 Uiso 0.844(12) 1 calc PR A 1
C22 C 1.1094(14) 0.8402(9) 0.4897(13) 0.129(6) Uani 0.844(12) 1 d PDU A 1
H22A H 1.1022 0.8994 0.5565 0.194 Uiso 0.844(12) 1 calc PR A 1
H22B H 1.0837 0.8585 0.4215 0.194 Uiso 0.844(12) 1 calc PR A 1
H22C H 1.2039 0.8393 0.5116 0.194 Uiso 0.844(12) 1 calc PR A 1
C19' C 1.1473(19) 0.590(2) 0.352(3) 0.057(8) Uiso 0.156(12) 1 d PDU A 2
H19C H 1.2319 0.6585 0.3961 0.069 Uiso 0.156(12) 1 calc PR A 2
H19D H 1.1331 0.5575 0.2677 0.069 Uiso 0.156(12) 1 calc PR A 2
C20' C 1.166(3) 0.500(3) 0.398(3) 0.036(7) Uiso 0.156(12) 1 d PD A 2
H20D H 1.2462 0.4793 0.3898 0.054 Uiso 0.156(12) 1 calc PR A 2
H20E H 1.0842 0.4305 0.3518 0.054 Uiso 0.156(12) 1 calc PR A 2
H20F H 1.1793 0.5316 0.4811 0.054 Uiso 0.156(12) 1 calc PR A 2
C21' C 1.022(3) 0.7431(12) 0.400(4) 0.055(10) Uiso 0.156(12) 1 d PD A 2
H21C H 0.9998 0.7636 0.4703 0.066 Uiso 0.156(12) 1 calc PR A 2
H21D H 0.9466 0.7441 0.3355 0.066 Uiso 0.156(12) 1 calc PR A 2
C22' C 1.153(4) 0.835(2) 0.428(5) 0.074(12) Uiso 0.156(12) 1 d PDU A 2
H22D H 1.1510 0.9125 0.4740 0.111 Uiso 0.156(12) 1 calc PR A 2
H22E H 1.1601 0.8319 0.3544 0.111 Uiso 0.156(12) 1 calc PR A 2
H22F H 1.2322 0.8214 0.4743 0.111 Uiso 0.156(12) 1 calc PR A 2
C23 C 0.0810(4) 0.2534(4) -0.0052(4) 0.0322(9) Uani 1 1 d . . .
C24 C 0.0962(5) 0.1953(5) -0.1225(4) 0.0446(12) Uani 1 1 d . . .
H24A H 0.1156 0.1230 -0.1286 0.067 Uiso 1 1 calc R . .
H24B H 0.1718 0.2481 -0.1250 0.067 Uiso 1 1 calc R . .
H24C H 0.0110 0.1776 -0.1886 0.067 Uiso 1 1 calc R . .
C25 C -0.0417(5) 0.1703(5) -0.0070(5) 0.0426(11) Uani 1 1 d . . .
H25A H -0.0243 0.0973 -0.0136 0.064 Uiso 1 1 calc R . .
H25B H -0.1242 0.1544 -0.0749 0.064 Uiso 1 1 calc R . .
H25C H -0.0551 0.2062 0.0662 0.064 Uiso 1 1 calc R . .
C26 C 0.0491(5) 0.3656(5) 0.0034(5) 0.0419(11) Uani 1 1 d . . .
H26A H -0.0360 0.3471 -0.0632 0.063 Uiso 1 1 calc R . .
H26B H 0.1244 0.4189 0.0011 0.063 Uiso 1 1 calc R . .
H26C H 0.0385 0.4024 0.0778 0.063 Uiso 1 1 calc R . .
C27 C 0.3255(5) 0.2031(4) 0.3644(4) 0.0364(10) Uani 1 1 d D . .
C28 C 0.1841(9) 0.1178(8) 0.3280(7) 0.071(3) Uani 0.752(10) 1 d PD B 1
H28A H 0.1581 0.0539 0.2502 0.106 Uiso 0.752(10) 1 calc PR B 1
H28B H 0.1164 0.1585 0.3240 0.106 Uiso 0.752(10) 1 calc PR B 1
H28C H 0.1875 0.0865 0.3864 0.106 Uiso 0.752(10) 1 calc PR B 1
C29 C 0.4280(11) 0.1364(10) 0.3767(10) 0.082(4) Uani 0.752(10) 1 d PD B 1
H29A H 0.4053 0.0726 0.2997 0.124 Uiso 0.752(10) 1 calc PR B 1
H29B H 0.4232 0.1045 0.4335 0.124 Uiso 0.752(10) 1 calc PR B 1
H29C H 0.5209 0.1894 0.4048 0.124 Uiso 0.752(10) 1 calc PR B 1
C30 C 0.3616(12) 0.2991(7) 0.4852(7) 0.077(4) Uani 0.752(10) 1 d PD B 1
H30A H 0.3575 0.2650 0.5405 0.115 Uiso 0.752(10) 1 calc PR B 1
H30B H 0.2962 0.3419 0.4797 0.115 Uiso 0.752(10) 1 calc PR B 1
H30C H 0.4544 0.3524 0.5136 0.115 Uiso 0.752(10) 1 calc PR B 1
C28' C 0.270(2) 0.0721(11) 0.2991(18) 0.051(6) Uiso 0.248(10) 1 d PD B 2
H28D H 0.2660 0.0388 0.3551 0.077 Uiso 0.248(10) 1 calc PR B 2
H28E H 0.3294 0.0441 0.2608 0.077 Uiso 0.248(10) 1 calc PR B 2
H28F H 0.1772 0.0482 0.2390 0.077 Uiso 0.248(10) 1 calc PR B 2
C29' C 0.4658(14) 0.2385(18) 0.4629(16) 0.051(6) Uiso 0.248(10) 1 d PD B 2
H29D H 0.5060 0.3235 0.5022 0.077 Uiso 0.248(10) 1 calc PR B 2
H29E H 0.5261 0.2049 0.4291 0.077 Uiso 0.248(10) 1 calc PR B 2
H29F H 0.4551 0.2097 0.5207 0.077 Uiso 0.248(10) 1 calc PR B 2
C30' C 0.2313(19) 0.2457(19) 0.423(2) 0.057(7) Uiso 0.248(10) 1 d PD B 2
H30D H 0.2673 0.3307 0.4659 0.085 Uiso 0.248(10) 1 calc PR B 2
H30E H 0.2265 0.2116 0.4780 0.085 Uiso 0.248(10) 1 calc PR B 2
H30F H 0.1393 0.2221 0.3621 0.085 Uiso 0.248(10) 1 calc PR B 2
C40 C 0.249(4) -0.076(4) -0.162(3) 0.121(17) Uiso 0.269(15) 1 d PDU C -1
H40A H 0.2249 -0.1574 -0.2169 0.181 Uiso 0.269(15) 1 calc PR C -1
H40B H 0.2452 -0.0278 -0.2054 0.181 Uiso 0.269(15) 1 calc PR C -1
H40C H 0.1829 -0.0688 -0.1244 0.181 Uiso 0.269(15) 1 calc PR C -1
C41 C 0.3945(16) -0.0344(14) -0.0661(16) 0.052(6) Uiso 0.269(15) 1 d PGD C -1
C42 C 0.4250(18) 0.0434(14) 0.0491(17) 0.044(6) Uiso 0.269(15) 1 d PGD C -1
H42 H 0.3549 0.0675 0.0699 0.052 Uiso 0.269(15) 1 calc PR C -1
C43 C 0.5581(19) 0.0860(14) 0.1339(14) 0.041(5) Uiso 0.269(15) 1 d PG C -1
H43 H 0.5789 0.1392 0.2126 0.049 Uiso 0.269(15) 1 calc PR C -1
C44 C 0.6606(17) 0.0507(15) 0.1034(15) 0.063(8) Uiso 0.269(15) 1 d PG C -1
H44 H 0.7516 0.0797 0.1613 0.076 Uiso 0.269(15) 1 calc PR C -1
C45 C 0.6301(17) -0.0272(15) -0.0118(16) 0.040(4) Uiso 0.269(15) 1 d PG C -1
H45 H 0.7002 -0.0513 -0.0326 0.048 Uiso 0.269(15) 1 calc PR C -1
C46 C 0.4971(18) -0.0697(14) -0.0966(14) 0.045(7) Uiso 0.269(15) 1 d PGD C -1
H46 H 0.4762 -0.1229 -0.1753 0.054 Uiso 0.269(15) 1 calc PR C -1
C40' C 0.296(4) -0.051(4) -0.107(3) 0.076(12) Uiso 0.231(15) 1 d PDU C -2
H40D H 0.2381 -0.0996 -0.0851 0.114 Uiso 0.231(15) 1 calc PR C -2
H40E H 0.2877 -0.0960 -0.1874 0.114 Uiso 0.231(15) 1 calc PR C -2
H40F H 0.2659 0.0167 -0.1041 0.114 Uiso 0.231(15) 1 calc PR C -2
C41' C 0.4466(18) -0.0085(15) -0.0198(15) 0.041(5) Uiso 0.231(15) 1 d PGD C -2
C42' C 0.483(2) 0.0691(16) 0.0969(16) 0.043(8) Uiso 0.231(15) 1 d PGD C -2
H42' H 0.4165 0.0958 0.1213 0.051 Uiso 0.231(15) 1 calc PR C -2
C43' C 0.618(2) 0.1075(15) 0.1779(14) 0.052(7) Uiso 0.231(15) 1 d PG C -2
H43' H 0.6431 0.1605 0.2576 0.063 Uiso 0.231(15) 1 calc PR C -2
C44' C 0.7157(18) 0.0684(17) 0.1422(15) 0.046(7) Uiso 0.231(15) 1 d PGU C -2
H44' H 0.8077 0.0946 0.1975 0.055 Uiso 0.231(15) 1 calc PR C -2
C45' C 0.6789(19) -0.0092(15) 0.0255(16) 0.035(5) Uiso 0.231(15) 1 d PG C -2
H45' H 0.7458 -0.0360 0.0011 0.041 Uiso 0.231(15) 1 calc PR C -2
C46' C 0.544(2) -0.0477(13) -0.0555(13) 0.031(5) Uiso 0.231(15) 1 d PGD C -2
H46' H 0.5192 -0.1007 -0.1352 0.037 Uiso 0.231(15) 1 calc PR C -2
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'
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
O1 Ca O1 180.0 2_665 . ?
O1 Ca N8 101.66(11) 2_665 . ?
O1 Ca N8 78.34(11) . . ?
O1 Ca N8 78.34(11) 2_665 2_665 ?
O1 Ca N8 101.66(11) . 2_665 ?
N8 Ca N8 180.0 . 2_665 ?
O1 Ca N11 87.03(11) 2_665 . ?
O1 Ca N11 92.97(11) . . ?
N8 Ca N11 71.97(11) . . ?
N8 Ca N11 108.03(11) 2_665 . ?
O1 Ca N11 92.97(11) 2_665 2_665 ?
O1 Ca N11 87.03(11) . 2_665 ?
N8 Ca N11 108.03(11) . 2_665 ?
N8 Ca N11 71.97(11) 2_665 2_665 ?
N11 Ca N11 180.00(18) . 2_665 ?
C1 O1 Ca 141.2(3) . . ?
O1 C1 C6 120.1(4) . . ?
O1 C1 C2 122.3(4) . . ?
C6 C1 C2 117.6(4) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C23 121.1(4) . . ?
C1 C2 C23 120.2(4) . . ?
C4 C3 C2 124.3(4) . . ?
C3 C4 C5 116.1(4) . . ?
C3 C4 C27 122.4(4) . . ?
C5 C4 C27 121.4(4) . . ?
C6 C5 C4 122.6(4) . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 118.2(4) . . ?
C1 C6 C7 120.6(4) . . ?
N8 C7 C6 117.7(4) . . ?
C9 N8 C16 112.5(4) . . ?
C9 N8 C7 112.1(3) . . ?
C16 N8 C7 109.5(3) . . ?
C9 N8 Ca 108.1(3) . . ?
C16 N8 Ca 108.2(3) . . ?
C7 N8 Ca 106.2(2) . . ?
C10' C9 N8 119.1(8) . . ?
C10' C9 C10 48.7(7) . . ?
N8 C9 C10 113.1(4) . . ?
N11 C10 C9 113.8(4) . . ?
C14' N11 C10' 112.1(10) . . ?
C14' N11 C12 126.0(12) . . ?
C10' N11 C12 68.1(6) . . ?
C14' N11 C12' 117.1(15) . . ?
C10' N11 C12' 109.5(10) . . ?
C12 N11 C12' 42.8(9) . . ?
C14' N11 C10 66.7(8) . . ?
C10' N11 C10 48.6(7) . . ?
C12 N11 C10 108.1(4) . . ?
C12' N11 C10 148.8(9) . . ?
C14' N11 C14 41.2(8) . . ?
C10' N11 C14 149.0(9) . . ?
C12 N11 C14 111.5(4) . . ?
C12' N11 C14 81.2(11) . . ?
C10 N11 C14 107.9(4) . . ?
C14' N11 Ca 118.8(11) . . ?
C10' N11 Ca 95.4(7) . . ?
C12 N11 Ca 114.8(3) . . ?
C12' N11 Ca 101.3(9) . . ?
C10 N11 Ca 102.7(3) . . ?
C14 N11 Ca 111.2(3) . . ?
N11 C12 C13 113.7(5) . . ?
N11 C14 C15 117.5(5) . . ?
C9 C10' N11 119.0(10) . . ?
N11 C12' C13' 114.5(14) . . ?
N11 C14' C15' 113.8(14) . . ?
N8 C16 C17 116.6(4) . . ?
N18 C17 C16 111.4(5) . . ?
C21' N18 C17 118.9(11) . . ?
C21' N18 C19' 128.0(15) . . ?
C17 N18 C19' 111.5(11) . . ?
C21' N18 C19 122.4(16) . . ?
C17 N18 C19 111.3(5) . . ?
C19' N18 C19 39.1(13) . . ?
C21' N18 C21 36.6(18) . . ?
C17 N18 C21 107.8(6) . . ?
C19' N18 C21 133.6(15) . . ?
C19 N18 C21 103.3(6) . . ?
N18 C19 C20 111.7(6) . . ?
N18 C21 C22 112.1(9) . . ?
N18 C19' C20' 112.6(15) . . ?
N18 C21' C22' 114.2(18) . . ?
C26 C23 C25 107.9(4) . . ?
C26 C23 C24 109.3(4) . . ?
C25 C23 C24 107.8(4) . . ?
C26 C23 C2 110.3(4) . . ?
C25 C23 C2 111.8(4) . . ?
C24 C23 C2 109.7(4) . . ?
C28' C27 C30 139.9(10) . . ?
C28' C27 C30' 109.0(10) . . ?
C30 C27 C30' 50.6(9) . . ?
C28' C27 C4 109.4(10) . . ?
C30 C27 C4 110.1(5) . . ?
C30' C27 C4 109.3(10) . . ?
C28' C27 C29' 108.8(9) . . ?
C30 C27 C29' 60.4(9) . . ?
C30' C27 C29' 107.4(9) . . ?
C4 C27 C29' 112.9(10) . . ?
C28' C27 C28 49.3(8) . . ?
C30 C27 C28 107.4(6) . . ?
C30' C27 C28 61.3(9) . . ?
C4 C27 C28 113.2(4) . . ?
C29' C27 C28 133.6(10) . . ?
C28' C27 C29 62.5(9) . . ?
C30 C27 C29 108.1(6) . . ?
C30' C27 C29 139.3(11) . . ?
C4 C27 C29 110.9(5) . . ?
C29' C27 C29 50.0(9) . . ?
C28 C27 C29 106.9(6) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C40 119.9(8) . . ?
C46 C41 C40 120.0(8) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' C40' 118.6(7) . . ?
C46' C41' C40' 121.4(7) . . ?
C41' C42' C43' 120.0 . . ?
C42' C43' C44' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C41' 120.0 . . ?
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 O1 2.192(3) 2_665 ?
Ca O1 2.192(3) . ?
Ca N8 2.552(4) . ?
Ca N8 2.552(4) 2_665 ?
Ca N11 2.702(4) . ?
Ca N11 2.702(4) 2_665 ?
O1 C1 1.325(5) . ?
C1 C6 1.425(6) . ?
C1 C2 1.433(6) . ?
C2 C3 1.397(6) . ?
C2 C23 1.542(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.401(6) . ?
C4 C27 1.528(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.512(6) . ?
C7 N8 1.485(6) . ?
N8 C9 1.471(6) . ?
N8 C16 1.482(5) . ?
C9 C10' 1.452(13) . ?
C9 C10 1.511(7) . ?
C10 N11 1.497(6) . ?
N11 C14' 1.465(14) . ?
N11 C10' 1.473(14) . ?
N11 C12 1.488(6) . ?
N11 C12' 1.489(14) . ?
N11 C14 1.499(6) . ?
C12 C13 1.532(8) . ?
C14 C15 1.525(8) . ?
C12' C13' 1.531(16) . ?
C14' C15' 1.540(16) . ?
C16 C17 1.535(7) . ?
C17 N18 1.463(7) . ?
N18 C21' 1.427(15) . ?
N18 C19' 1.478(15) . ?
N18 C19 1.479(7) . ?
N18 C21 1.487(9) . ?
C19 C20 1.503(11) . ?
C21 C22 1.498(14) . ?
C19' C20' 1.505(18) . ?
C21' C22' 1.518(19) . ?
C23 C26 1.531(7) . ?
C23 C25 1.532(6) . ?
C23 C24 1.536(7) . ?
C27 C28' 1.509(12) . ?
C27 C30 1.514(8) . ?
C27 C30' 1.523(13) . ?
C27 C29' 1.530(12) . ?
C27 C28 1.533(8) . ?
C27 C29 1.536(9) . ?
C40 C41 1.55(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C40' C41' 1.54(4) . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?
