#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302905.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_4302905
loop_
_publ_author_name
'Shih-Mao Ho'
'Ching-Sheng Hsiao'
'Amitabha Datta'
'Chen-Hsiung Hung'
'Ling-Chueh Chang'
'Ting-Yu Lee'
'Jui-Hsien Huang'
_publ_section_title
;
Monomeric, Dimeric, and Trimeric Calcium Compounds Containing Substituted
Pyrrolyl and Ketiminate Ligands: Synthesis and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8004
_journal_page_last               8011
_journal_paper_doi               10.1021/ic900265c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C60 H93 Ca3 N3 O6'
_chemical_formula_sum            'C60 H93 Ca3 N3 O6'
_chemical_formula_weight         1072.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.430(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8503(16)
_cell_length_b                   24.432(4)
_cell_length_c                   24.362(4)
_cell_measurement_temperature    150(2)
_cell_volume                     6306.9(17)
_computing_cell_refinement       'SAINT v6.280a (Bruker, 2004)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'SAINT v6.280a (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2049
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84698
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         13093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0566
_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)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                6164
_reflns_number_total             13093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900265c_si_001_5.cif
_cod_data_source_block           Cpd5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6307.1(16)
_cod_database_code               4302905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3852(3) 0.55232(15) 0.46937(15) 0.0427(10) Uani 1 1 d . . .
H1A H 1.3824 0.5152 0.4540 0.064 Uiso 1 1 calc R . .
H1B H 1.3995 0.5505 0.5104 0.064 Uiso 1 1 calc R . .
H1C H 1.4540 0.5728 0.4586 0.064 Uiso 1 1 calc R . .
C2 C 1.2606(3) 0.58102(13) 0.44617(15) 0.0308(8) Uani 1 1 d . . .
C3 C 1.1952(3) 0.60462(14) 0.48251(14) 0.0333(9) Uani 1 1 d . . .
H3 H 1.2348 0.6021 0.5212 0.040 Uiso 1 1 calc R . .
C4 C 1.0767(3) 0.63231(14) 0.47061(14) 0.0327(8) Uani 1 1 d . . .
C5 C 1.0361(4) 0.65524(16) 0.52145(14) 0.0467(10) Uani 1 1 d . . .
H5A H 1.0794 0.6901 0.5322 0.070 Uiso 1 1 calc R . .
H5B H 1.0578 0.6293 0.5527 0.070 Uiso 1 1 calc R . .
H5C H 0.9447 0.6613 0.5125 0.070 Uiso 1 1 calc R . .
C6 C 0.8847(3) 0.66410(14) 0.41184(13) 0.0321(8) Uani 1 1 d . . .
C7 C 0.8730(3) 0.72124(15) 0.40994(15) 0.0378(9) Uani 1 1 d . . .
C8 C 0.7514(4) 0.74376(17) 0.39571(16) 0.0524(11) Uani 1 1 d . . .
H8 H 0.7418 0.7824 0.3943 0.063 Uiso 1 1 calc R . .
C9 C 0.6458(4) 0.71105(19) 0.38369(17) 0.0559(12) Uani 1 1 d . . .
H9 H 0.5642 0.7270 0.3729 0.067 Uiso 1 1 calc R . .
C10 C 0.6593(4) 0.65502(18) 0.38739(16) 0.0487(11) Uani 1 1 d . . .
H10 H 0.5860 0.6327 0.3803 0.058 Uiso 1 1 calc R . .
C11 C 0.7769(3) 0.63039(15) 0.40115(14) 0.0363(9) Uani 1 1 d . . .
C12 C 0.9860(4) 0.75935(16) 0.42134(18) 0.0546(11) Uani 1 1 d . . .
H12 H 1.0632 0.7365 0.4345 0.066 Uiso 1 1 calc R . .
C13 C 0.9994(4) 0.78820(18) 0.3665(2) 0.0792(16) Uani 1 1 d . . .
H13A H 1.0025 0.7607 0.3376 0.119 Uiso 1 1 calc R . .
H13B H 1.0773 0.8098 0.3735 0.119 Uiso 1 1 calc R . .
H13C H 0.9269 0.8124 0.3536 0.119 Uiso 1 1 calc R . .
C14 C 0.9801(5) 0.80139(19) 0.4670(2) 0.1008(19) Uani 1 1 d . . .
H14A H 0.9096 0.8265 0.4537 0.151 Uiso 1 1 calc R . .
H14B H 1.0593 0.8221 0.4757 0.151 Uiso 1 1 calc R . .
H14C H 0.9677 0.7825 0.5009 0.151 Uiso 1 1 calc R . .
C15 C 0.7903(4) 0.56881(16) 0.40641(17) 0.0477(10) Uani 1 1 d . . .
H15 H 0.8713 0.5588 0.3956 0.057 Uiso 1 1 calc R . .
C16 C 0.8015(4) 0.55088(18) 0.46770(18) 0.0751(14) Uani 1 1 d . . .
H16A H 0.8759 0.5681 0.4914 0.113 Uiso 1 1 calc R . .
H16B H 0.8100 0.5110 0.4703 0.113 Uiso 1 1 calc R . .
H16C H 0.7257 0.5622 0.4805 0.113 Uiso 1 1 calc R . .
C17 C 0.6860(4) 0.53633(19) 0.3687(2) 0.0759(14) Uani 1 1 d . . .
H17A H 0.6071 0.5411 0.3816 0.114 Uiso 1 1 calc R . .
H17B H 0.7088 0.4975 0.3703 0.114 Uiso 1 1 calc R . .
H17C H 0.6749 0.5494 0.3299 0.114 Uiso 1 1 calc R . .
C18 C 1.2987(3) 0.71608(15) 0.38465(14) 0.0396(9) Uani 1 1 d . . .
H18A H 1.2319 0.7107 0.4055 0.059 Uiso 1 1 calc R . .
H18B H 1.3513 0.7473 0.4005 0.059 Uiso 1 1 calc R . .
H18C H 1.3510 0.6831 0.3875 0.059 Uiso 1 1 calc R . .
C19 C 1.2400(3) 0.72726(14) 0.32340(14) 0.0334(8) Uani 1 1 d . . .
C20 C 1.2858(3) 0.76954(15) 0.29636(14) 0.0400(9) Uani 1 1 d . . .
H20 H 1.3502 0.7909 0.3192 0.048 Uiso 1 1 calc R . .
C21 C 1.2505(3) 0.78595(15) 0.23917(15) 0.0389(9) Uani 1 1 d . . .
C22 C 1.3207(4) 0.83487(17) 0.22350(17) 0.0631(13) Uani 1 1 d . . .
H22A H 1.2995 0.8398 0.1826 0.095 Uiso 1 1 calc R . .
H22B H 1.4118 0.8289 0.2359 0.095 Uiso 1 1 calc R . .
H22C H 1.2965 0.8677 0.2418 0.095 Uiso 1 1 calc R . .
C23 C 1.1392(3) 0.77816(14) 0.14390(14) 0.0339(9) Uani 1 1 d . . .
C24 C 1.2006(4) 0.75123(17) 0.10679(15) 0.0488(10) Uani 1 1 d . . .
C25 C 1.1699(4) 0.76572(19) 0.05016(17) 0.0626(13) Uani 1 1 d . . .
H25 H 1.2119 0.7482 0.0246 0.075 Uiso 1 1 calc R . .
C26 C 1.0804(4) 0.80468(18) 0.03041(17) 0.0605(12) Uani 1 1 d . . .
H26 H 1.0607 0.8139 -0.0084 0.073 Uiso 1 1 calc R . .
C27 C 1.0196(4) 0.83011(16) 0.06710(16) 0.0508(11) Uani 1 1 d . . .
H27 H 0.9569 0.8568 0.0533 0.061 Uiso 1 1 calc R . .
C28 C 1.0476(3) 0.81767(15) 0.12453(15) 0.0426(10) Uani 1 1 d . . .
C29 C 1.3011(5) 0.7080(2) 0.12686(19) 0.0790(16) Uani 1 1 d . . .
H29 H 1.3014 0.7005 0.1672 0.095 Uiso 1 1 calc R . .
C30 C 1.4332(5) 0.7300(3) 0.1245(3) 0.137(3) Uani 1 1 d . . .
H30A H 1.4970 0.7023 0.1394 0.205 Uiso 1 1 calc R . .
H30B H 1.4502 0.7634 0.1470 0.205 Uiso 1 1 calc R . .
H30C H 1.4362 0.7382 0.0854 0.205 Uiso 1 1 calc R . .
C31 C 1.2718(5) 0.6545(2) 0.0954(2) 0.0967(19) Uani 1 1 d . . .
H31A H 1.1874 0.6420 0.0979 0.145 Uiso 1 1 calc R . .
H31B H 1.3344 0.6269 0.1120 0.145 Uiso 1 1 calc R . .
H31C H 1.2747 0.6599 0.0558 0.145 Uiso 1 1 calc R . .
C32 C 0.9808(5) 0.8486(2) 0.16343(18) 0.0776(16) Uani 1 1 d . . .
H32 H 1.0087 0.8333 0.2022 0.093 Uiso 1 1 calc R . .
C33 C 1.0163(6) 0.9097(3) 0.1648(3) 0.148(3) Uani 1 1 d . . .
H33A H 1.1082 0.9136 0.1759 0.223 Uiso 1 1 calc R . .
H33B H 0.9768 0.9289 0.1919 0.223 Uiso 1 1 calc R . .
H33C H 0.9863 0.9257 0.1274 0.223 Uiso 1 1 calc R . .
C34 C 0.8383(5) 0.8436(2) 0.14606(19) 0.0861(17) Uani 1 1 d . . .
H34A H 0.8086 0.8616 0.1097 0.129 Uiso 1 1 calc R . .
H34B H 0.7996 0.8611 0.1744 0.129 Uiso 1 1 calc R . .
H34C H 0.8147 0.8048 0.1429 0.129 Uiso 1 1 calc R . .
C35 C 1.0325(3) 0.46948(15) 0.37674(14) 0.0455(10) Uani 1 1 d . . .
H35A H 1.1137 0.4887 0.3839 0.068 Uiso 1 1 calc R . .
H35B H 1.0467 0.4304 0.3848 0.068 Uiso 1 1 calc R . .
H35C H 0.9797 0.4846 0.4010 0.068 Uiso 1 1 calc R . .
C36 C 0.9667(3) 0.47692(15) 0.31577(14) 0.0321(8) Uani 1 1 d . . .
C37 C 0.9256(3) 0.43074(14) 0.28483(14) 0.0325(8) Uani 1 1 d . . .
H37 H 0.9377 0.3973 0.3052 0.039 Uiso 1 1 calc R . .
C38 C 0.8676(3) 0.42561(13) 0.22686(15) 0.0311(8) Uani 1 1 d . . .
C39 C 0.8312(4) 0.36775(14) 0.20767(15) 0.0449(10) Uani 1 1 d . . .
H39A H 0.7463 0.3678 0.1836 0.067 Uiso 1 1 calc R . .
H39B H 0.8322 0.3445 0.2405 0.067 Uiso 1 1 calc R . .
H39C H 0.8915 0.3535 0.1865 0.067 Uiso 1 1 calc R . .
C40 C 0.7882(3) 0.45564(13) 0.13396(14) 0.0357(9) Uani 1 1 d . . .
C41 C 0.8602(4) 0.44109(15) 0.09466(15) 0.0426(10) Uani 1 1 d . . .
C42 C 0.7991(4) 0.43438(16) 0.03874(16) 0.0518(11) Uani 1 1 d . . .
H42 H 0.8469 0.4247 0.0118 0.062 Uiso 1 1 calc R . .
C43 C 0.6707(4) 0.44153(16) 0.02168(16) 0.0549(12) Uani 1 1 d . . .
H43 H 0.6303 0.4362 -0.0166 0.066 Uiso 1 1 calc R . .
C44 C 0.6012(4) 0.45647(15) 0.06013(17) 0.0501(11) Uani 1 1 d . . .
H44 H 0.5128 0.4618 0.0478 0.060 Uiso 1 1 calc R . .
C45 C 0.6566(4) 0.46400(14) 0.11642(15) 0.0414(10) Uani 1 1 d . . .
C46 C 1.0038(4) 0.43368(16) 0.11233(16) 0.0500(11) Uani 1 1 d . . .
H46 H 1.0264 0.4321 0.1543 0.060 Uiso 1 1 calc R . .
C47 C 1.0731(4) 0.48252(18) 0.09400(19) 0.0693(13) Uani 1 1 d . . .
H47A H 1.0546 0.4845 0.0529 0.104 Uiso 1 1 calc R . .
H47B H 1.1642 0.4781 0.1081 0.104 Uiso 1 1 calc R . .
H47C H 1.0449 0.5163 0.1093 0.104 Uiso 1 1 calc R . .
C48 C 1.0479(4) 0.38009(18) 0.09024(18) 0.0713(14) Uani 1 1 d . . .
H48A H 0.9986 0.3496 0.1003 0.107 Uiso 1 1 calc R . .
H48B H 1.1375 0.3744 0.1070 0.107 Uiso 1 1 calc R . .
H48C H 1.0359 0.3821 0.0493 0.107 Uiso 1 1 calc R . .
C49 C 0.5775(4) 0.48116(17) 0.15826(17) 0.0520(11) Uani 1 1 d . . .
H49 H 0.6366 0.4943 0.1931 0.062 Uiso 1 1 calc R . .
C50 C 0.4871(4) 0.52777(17) 0.13634(18) 0.0667(13) Uani 1 1 d . . .
H50A H 0.5327 0.5568 0.1213 0.100 Uiso 1 1 calc R . .
H50B H 0.4518 0.5424 0.1671 0.100 Uiso 1 1 calc R . .
H50C H 0.4186 0.5141 0.1065 0.100 Uiso 1 1 calc R . .
C51 C 0.5028(6) 0.4340(2) 0.1745(3) 0.122(2) Uani 1 1 d . . .
H51A H 0.4454 0.4197 0.1408 0.183 Uiso 1 1 calc R . .
H51B H 0.4537 0.4467 0.2014 0.183 Uiso 1 1 calc R . .
H51C H 0.5607 0.4050 0.1917 0.183 Uiso 1 1 calc R . .
C52 C 1.2322(3) 0.56585(15) 0.23509(15) 0.0413(10) Uani 1 1 d . . .
H52 H 1.2351 0.5652 0.1943 0.050 Uiso 1 1 calc R . .
C53 C 1.3460(3) 0.59735(18) 0.26649(16) 0.0552(11) Uani 1 1 d . . .
H53A H 1.3430 0.6348 0.2520 0.083 Uiso 1 1 calc R . .
H53B H 1.4233 0.5794 0.2612 0.083 Uiso 1 1 calc R . .
H53C H 1.3451 0.5982 0.3066 0.083 Uiso 1 1 calc R . .
C54 C 1.2337(4) 0.50728(16) 0.25566(18) 0.0624(13) Uani 1 1 d . . .
H54A H 1.2401 0.5071 0.2964 0.094 Uiso 1 1 calc R . .
H54B H 1.3063 0.4880 0.2469 0.094 Uiso 1 1 calc R . .
H54C H 1.1556 0.4889 0.2370 0.094 Uiso 1 1 calc R . .
C55 C 0.7864(3) 0.66757(15) 0.25594(15) 0.0362(9) Uani 1 1 d . . .
C56 C 0.7792(4) 0.72254(16) 0.22678(17) 0.0604(12) Uani 1 1 d . . .
H56A H 0.8499 0.7455 0.2455 0.091 Uiso 1 1 calc R . .
H56B H 0.6994 0.7405 0.2286 0.091 Uiso 1 1 calc R . .
H56C H 0.7836 0.7172 0.1874 0.091 Uiso 1 1 calc R . .
C57 C 0.6778(3) 0.63115(19) 0.22811(18) 0.0680(14) Uani 1 1 d . . .
H57A H 0.6840 0.5959 0.2477 0.102 Uiso 1 1 calc R . .
H57B H 0.6816 0.6252 0.1887 0.102 Uiso 1 1 calc R . .
H57C H 0.5977 0.6488 0.2299 0.102 Uiso 1 1 calc R . .
C58 C 0.8863(4) 0.62952(16) 0.07909(14) 0.0468(10) Uani 1 1 d . . .
H58 H 0.9535 0.6163 0.0599 0.056 Uiso 1 1 calc R . .
C59 C 0.8599(4) 0.68859(17) 0.06269(17) 0.0729(15) Uani 1 1 d . . .
H59A H 0.7928 0.7025 0.0801 0.109 Uiso 1 1 calc R . .
H59B H 0.8332 0.6913 0.0217 0.109 Uiso 1 1 calc R . .
H59C H 0.9367 0.7103 0.0756 0.109 Uiso 1 1 calc R . .
C60 C 0.7714(4) 0.59459(17) 0.05882(16) 0.0669(13) Uani 1 1 d . . .
H60A H 0.7928 0.5561 0.0672 0.100 Uiso 1 1 calc R . .
H60B H 0.7418 0.5993 0.0182 0.100 Uiso 1 1 calc R . .
H60C H 0.7046 0.6056 0.0779 0.100 Uiso 1 1 calc R . .
Ca1 Ca 1.06286(6) 0.61190(3) 0.32936(3) 0.02858(18) Uani 1 1 d . . .
Ca2 Ca 1.04782(6) 0.67727(3) 0.20724(3) 0.03044(18) Uani 1 1 d . . .
Ca3 Ca 0.91612(7) 0.56106(3) 0.20507(3) 0.03084(19) Uani 1 1 d . . .
N1 N 1.0066(2) 0.63794(10) 0.41955(11) 0.0285(7) Uani 1 1 d . . .
N2 N 1.1641(3) 0.76051(11) 0.20139(11) 0.0323(7) Uani 1 1 d . . .
N3 N 0.8480(3) 0.46649(11) 0.19118(11) 0.0327(7) Uani 1 1 d . . .
O1 O 1.2263(2) 0.58095(9) 0.39248(9) 0.0388(6) Uani 1 1 d . . .
O2 O 1.1487(2) 0.69475(9) 0.30050(9) 0.0340(6) Uani 1 1 d . . .
O3 O 0.9553(2) 0.52660(9) 0.29704(9) 0.0336(6) Uani 1 1 d . . .
O4 O 1.1180(2) 0.59197(9) 0.24062(8) 0.0324(6) Uani 1 1 d . . .
O5 O 0.90245(19) 0.64131(8) 0.25510(8) 0.0277(5) Uani 1 1 d . . .
O6 O 0.9325(2) 0.62359(9) 0.13727(9) 0.0394(6) Uani 1 1 d . . .
H205 H 0.779(3) 0.6747(13) 0.2960(14) 0.046(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C2 C3 125.6(3) . . ?
O1 C2 C1 114.8(3) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 129.4(3) . . ?
N1 C4 C3 123.6(3) . . ?
N1 C4 C5 121.6(3) . . ?
C3 C4 C5 114.8(3) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 N1 121.2(3) . . ?
C11 C6 N1 117.8(3) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C12 122.8(3) . . ?
C8 C7 C12 119.0(3) . . ?
C9 C8 C7 121.4(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 C11 121.8(4) . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C15 121.2(3) . . ?
C6 C11 C15 120.3(3) . . ?
C7 C12 C14 112.8(4) . . ?
C7 C12 C13 110.2(3) . . ?
C14 C12 C13 110.5(4) . . ?
C11 C15 C17 115.0(3) . . ?
C11 C15 C16 110.6(3) . . ?
C17 C15 C16 109.3(3) . . ?
O2 C19 C20 125.1(3) . . ?
O2 C19 C18 115.7(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 129.3(3) . . ?
N2 C21 C20 123.5(3) . . ?
N2 C21 C22 121.2(3) . . ?
C20 C21 C22 115.3(3) . . ?
C28 C23 C24 120.8(3) . . ?
C28 C23 N2 120.7(3) . . ?
C24 C23 N2 118.3(3) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C29 119.8(4) . . ?
C23 C24 C29 121.8(3) . . ?
C26 C25 C24 121.6(4) . . ?
C27 C26 C25 119.4(4) . . ?
C26 C27 C28 121.5(4) . . ?
C23 C28 C27 118.3(3) . . ?
C23 C28 C32 122.5(3) . . ?
C27 C28 C32 119.2(3) . . ?
C31 C29 C24 112.3(4) . . ?
C31 C29 C30 112.1(4) . . ?
C24 C29 C30 110.7(4) . . ?
C28 C32 C34 112.4(4) . . ?
C28 C32 C33 110.2(4) . . ?
C34 C32 C33 108.6(4) . . ?
O3 C36 C37 125.5(3) . . ?
O3 C36 C35 116.6(3) . . ?
C37 C36 C35 117.9(3) . . ?
C36 C37 C38 129.6(3) . . ?
N3 C38 C37 124.4(3) . . ?
N3 C38 C39 120.8(3) . . ?
C37 C38 C39 114.8(3) . . ?
C41 C40 C45 120.2(3) . . ?
C41 C40 N3 120.6(3) . . ?
C45 C40 N3 119.0(3) . . ?
C42 C41 C40 118.7(4) . . ?
C42 C41 C46 120.1(3) . . ?
C40 C41 C46 121.2(3) . . ?
C43 C42 C41 121.3(4) . . ?
C44 C43 C42 119.8(4) . . ?
C43 C44 C45 121.7(4) . . ?
C44 C45 C40 118.3(3) . . ?
C44 C45 C49 120.7(3) . . ?
C40 C45 C49 121.0(3) . . ?
C47 C46 C48 110.8(3) . . ?
C47 C46 C41 111.1(3) . . ?
C48 C46 C41 112.2(3) . . ?
C51 C49 C50 108.7(4) . . ?
C51 C49 C45 112.1(4) . . ?
C50 C49 C45 112.6(3) . . ?
O4 C52 C53 110.8(3) . . ?
O4 C52 C54 109.8(3) . . ?
C53 C52 C54 111.3(3) . . ?
O5 C55 C56 110.6(3) . . ?
O5 C55 C57 109.6(3) . . ?
C56 C55 C57 110.8(3) . . ?
O6 C58 C60 111.3(3) . . ?
O6 C58 C59 111.8(3) . . ?
C60 C58 C59 111.1(3) . . ?
O1 Ca1 O5 173.58(8) . . ?
O1 Ca1 O2 100.87(8) . . ?
O5 Ca1 O2 77.58(7) . . ?
O1 Ca1 O4 103.73(8) . . ?
O5 Ca1 O4 69.86(7) . . ?
O2 Ca1 O4 73.78(8) . . ?
O1 Ca1 O3 100.87(8) . . ?
O5 Ca1 O3 77.75(7) . . ?
O2 Ca1 O3 144.85(8) . . ?
O4 Ca1 O3 74.43(7) . . ?
O1 Ca1 N1 77.64(8) . . ?
O5 Ca1 N1 108.77(8) . . ?
O2 Ca1 N1 103.18(8) . . ?
O4 Ca1 N1 176.81(8) . . ?
O3 Ca1 N1 108.24(8) . . ?
O6 Ca2 O4 80.29(8) . . ?
O6 Ca2 O5 80.59(8) . . ?
O4 Ca2 O5 71.94(7) . . ?
O6 Ca2 O2 153.07(8) . . ?
O4 Ca2 O2 76.85(8) . . ?
O5 Ca2 O2 78.94(7) . . ?
O6 Ca2 N2 130.21(9) . . ?
O4 Ca2 N2 130.17(9) . . ?
O5 Ca2 N2 140.12(9) . . ?
O2 Ca2 N2 76.25(8) . . ?
O6 Ca3 O4 80.61(8) . . ?
O6 Ca3 O5 80.74(8) . . ?
O4 Ca3 O5 71.93(8) . . ?
O6 Ca3 O3 154.74(8) . . ?
O4 Ca3 O3 78.24(8) . . ?
O5 Ca3 O3 79.70(7) . . ?
O6 Ca3 N3 127.19(9) . . ?
O4 Ca3 N3 126.95(9) . . ?
O5 Ca3 N3 145.29(8) . . ?
O3 Ca3 N3 77.21(8) . . ?
C4 N1 C6 119.7(3) . . ?
C4 N1 Ca1 127.3(2) . . ?
C6 N1 Ca1 112.97(19) . . ?
C21 N2 C23 119.7(3) . . ?
C21 N2 Ca2 131.1(2) . . ?
C23 N2 Ca2 108.7(2) . . ?
C38 N3 C40 118.7(3) . . ?
C38 N3 Ca3 129.2(2) . . ?
C40 N3 Ca3 111.9(2) . . ?
C2 O1 Ca1 136.2(2) . . ?
C19 O2 Ca2 133.1(2) . . ?
C19 O2 Ca1 134.4(2) . . ?
Ca2 O2 Ca1 90.04(8) . . ?
C36 O3 Ca3 131.2(2) . . ?
C36 O3 Ca1 133.3(2) . . ?
Ca3 O3 Ca1 88.70(8) . . ?
C52 O4 Ca3 126.4(2) . . ?
C52 O4 Ca2 126.80(19) . . ?
Ca3 O4 Ca2 87.06(8) . . ?
C52 O4 Ca1 124.25(19) . . ?
Ca3 O4 Ca1 90.23(7) . . ?
Ca2 O4 Ca1 90.39(8) . . ?
C55 O5 Ca2 122.47(19) . . ?
C55 O5 Ca3 123.03(19) . . ?
Ca2 O5 Ca3 85.94(7) . . ?
C55 O5 Ca1 130.09(19) . . ?
Ca2 O5 Ca1 91.82(8) . . ?
Ca3 O5 Ca1 91.46(8) . . ?
C58 O6 Ca3 137.0(2) . . ?
C58 O6 Ca2 135.1(2) . . ?
Ca3 O6 Ca2 87.71(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.520(4) . ?
C2 O1 1.281(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.426(4) . ?
C4 N1 1.318(4) . ?
C4 C5 1.509(4) . ?
C6 C7 1.402(5) . ?
C6 C11 1.408(5) . ?
C6 N1 1.444(4) . ?
C7 C8 1.403(5) . ?
C7 C12 1.516(5) . ?
C8 C9 1.376(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.385(5) . ?
C11 C15 1.514(5) . ?
C12 C14 1.525(6) . ?
C12 C13 1.545(5) . ?
C15 C17 1.518(5) . ?
C15 C16 1.536(5) . ?
C18 C19 1.516(4) . ?
C19 O2 1.298(4) . ?
C19 C20 1.374(5) . ?
C20 C21 1.421(5) . ?
C21 N2 1.319(4) . ?
C21 C22 1.510(5) . ?
C23 C28 1.393(5) . ?
C23 C24 1.398(5) . ?
C23 N2 1.434(4) . ?
C24 C25 1.394(5) . ?
C24 C29 1.521(5) . ?
C25 C26 1.371(5) . ?
C26 C27 1.369(5) . ?
C27 C28 1.400(5) . ?
C28 C32 1.513(5) . ?
C29 C31 1.515(7) . ?
C29 C30 1.543(7) . ?
C32 C34 1.517(6) . ?
C32 C33 1.542(7) . ?
C35 C36 1.514(4) . ?
C36 O3 1.293(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.423(4) . ?
C38 N3 1.311(4) . ?
C38 C39 1.515(4) . ?
C40 C41 1.405(5) . ?
C40 C45 1.415(5) . ?
C40 N3 1.430(4) . ?
C41 C42 1.390(5) . ?
C41 C46 1.535(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.373(5) . ?
C44 C45 1.386(5) . ?
C45 C49 1.526(5) . ?
C46 C47 1.527(5) . ?
C46 C48 1.531(5) . ?
C49 C51 1.509(6) . ?
C49 C50 1.523(5) . ?
C52 O4 1.426(4) . ?
C52 C53 1.515(5) . ?
C52 C54 1.515(5) . ?
C55 O5 1.418(4) . ?
C55 C56 1.514(5) . ?
C55 C57 1.515(5) . ?
C58 O6 1.405(4) . ?
C58 C60 1.504(5) . ?
C58 C59 1.508(5) . ?
Ca1 O1 2.215(2) . ?
Ca1 O5 2.337(2) . ?
Ca1 O2 2.396(2) . ?
Ca1 O4 2.414(2) . ?
Ca1 O3 2.435(2) . ?
Ca1 N1 2.487(3) . ?
Ca2 O6 2.296(2) . ?
Ca2 O4 2.306(2) . ?
Ca2 O5 2.326(2) . ?
Ca2 O2 2.339(2) . ?
Ca2 N2 2.414(3) . ?
Ca3 O6 2.285(2) . ?
Ca3 O4 2.303(2) . ?
Ca3 O5 2.330(2) . ?
Ca3 O3 2.345(2) . ?
Ca3 N3 2.427(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336785
