#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302904.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_4302904
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         'C82 H96 Ca2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C82 H112 Ca2 N4 O4'
_chemical_formula_weight         1297.92
_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                100.6850(10)
_cell_angle_beta                 107.6900(10)
_cell_angle_gamma                103.7830(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5199(8)
_cell_length_b                   12.8966(9)
_cell_length_c                   14.4381(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1906.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30271
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9846
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0441
_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)+(0.0452P)²+0.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                6651
_reflns_number_total             9846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900265c_si_001_4.cif
_cod_data_source_block           Cpd4
_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_database_code               4302904
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 0.13187(3) 0.02381(2) 0.12083(2) 0.02413(9) Uani 1 1 d . . 1
N1 N 0.21342(11) 0.17921(10) 0.27219(10) 0.0261(3) Uani 1 1 d . A 1
N2 N 0.11504(12) -0.15653(10) 0.16331(9) 0.0251(3) Uani 1 1 d . B 1
O1 O 0.34080(10) 0.05906(9) 0.16305(8) 0.0322(3) Uani 1 1 d . A 1
O2 O -0.08336(9) -0.07231(9) 0.03190(8) 0.0289(2) Uani 1 1 d . . 1
C1 C 0.55800(15) 0.08066(15) 0.25206(14) 0.0371(4) Uani 1 1 d . A 1
H1A H 0.5439 0.0004 0.2342 0.056 Uiso 1 1 calc R A 1
H1B H 0.6222 0.1154 0.3206 0.056 Uiso 1 1 calc R A 1
H1C H 0.5887 0.1124 0.2040 0.056 Uiso 1 1 calc R A 1
C2 C 0.43374(14) 0.10188(12) 0.24796(12) 0.0276(3) Uani 1 1 d . A 1
C3 C 0.42911(14) 0.16717(13) 0.33341(12) 0.0299(3) Uani 1 1 d . A 1
H3 H 0.5022 0.1859 0.3936 0.036 Uiso 1 1 calc R A 1
C4 C 0.32885(15) 0.20998(12) 0.34295(12) 0.0287(3) Uani 1 1 d . A 1
C5 C 0.36640(17) 0.29690(16) 0.44202(13) 0.0420(4) Uani 1 1 d . A 1
H5A H 0.4308 0.3638 0.4448 0.063 Uiso 1 1 calc R A 1
H5B H 0.4023 0.2677 0.4985 0.063 Uiso 1 1 calc R A 1
H5C H 0.2904 0.3155 0.4469 0.063 Uiso 1 1 calc R A 1
C6 C 0.12867(14) 0.24148(12) 0.28467(11) 0.0274(3) Uani 1 1 d . A 1
C7 C 0.02024(16) 0.19200(14) 0.30542(13) 0.0339(4) Uani 1 1 d . A 1
C8 C -0.06299(18) 0.25267(16) 0.31463(14) 0.0430(4) Uani 1 1 d . A 1
H8 H -0.1367 0.2201 0.3285 0.052 Uiso 1 1 calc R A 1
C9 C -0.04060(19) 0.35871(16) 0.30405(15) 0.0460(5) Uani 1 1 d . A 1
H9 H -0.0975 0.3993 0.3118 0.055 Uiso 1 1 calc R A 1
C10 C 0.06471(19) 0.40551(14) 0.28214(13) 0.0407(4) Uani 1 1 d . A 1
H10 H 0.0792 0.4785 0.2744 0.049 Uiso 1 1 calc R A 1
C11 C 0.15060(16) 0.34887(13) 0.27094(12) 0.0314(4) Uani 1 1 d . A 1
C12 C -0.00102(18) 0.07846(15) 0.32482(16) 0.0465(5) Uani 1 1 d . A 1
H12 H 0.0346 0.0341 0.2827 0.056 Uiso 1 1 calc R A 1
C13 C -0.1411(2) 0.01337(18) 0.2969(2) 0.0659(7) Uani 1 1 d . A 1
H13A H -0.1753 0.0496 0.3436 0.099 Uiso 1 1 calc R A 1
H13B H -0.1483 -0.0626 0.3016 0.099 Uiso 1 1 calc R A 1
H13C H -0.1900 0.0111 0.2275 0.099 Uiso 1 1 calc R A 1
C14 C 0.0740(2) 0.0913(2) 0.43524(19) 0.0652(6) Uani 1 1 d . A 1
H14A H 0.1648 0.1308 0.4518 0.098 Uiso 1 1 calc R A 1
H14B H 0.0652 0.0177 0.4466 0.098 Uiso 1 1 calc R A 1
H14C H 0.0403 0.1337 0.4785 0.098 Uiso 1 1 calc R A 1
C15 C 0.26165(17) 0.40332(13) 0.24201(14) 0.0379(4) Uani 1 1 d . A 1
H15 H 0.3175 0.3545 0.2439 0.045 Uiso 1 1 calc R A 1
C16 C 0.2114(2) 0.4132(2) 0.13448(17) 0.0638(6) Uani 1 1 d . A 1
H16A H 0.1622 0.3391 0.0876 0.096 Uiso 1 1 calc R A 1
H16B H 0.2838 0.4463 0.1159 0.096 Uiso 1 1 calc R A 1
H16C H 0.1558 0.4604 0.1308 0.096 Uiso 1 1 calc R A 1
C17 C 0.3434(2) 0.51749(17) 0.3151(2) 0.0692(7) Uani 1 1 d . A 1
H17A H 0.2926 0.5687 0.3099 0.104 Uiso 1 1 calc R A 1
H17B H 0.4187 0.5460 0.2979 0.104 Uiso 1 1 calc R A 1
H17C H 0.3716 0.5111 0.3845 0.104 Uiso 1 1 calc R A 1
C18 C -0.29601(16) -0.15367(19) 0.02615(17) 0.0545(6) Uani 1 1 d . B 1
H18A H -0.3037 -0.0793 0.0451 0.082 Uiso 1 1 calc R B 1
H18B H -0.3390 -0.2018 0.0590 0.082 Uiso 1 1 calc R B 1
H18C H -0.3363 -0.1850 -0.0475 0.082 Uiso 1 1 calc R B 1
C19 C -0.15604(14) -0.14595(13) 0.05977(12) 0.0316(4) Uani 1 1 d . B 1
C20 C -0.11611(15) -0.21676(13) 0.11135(13) 0.0331(4) Uani 1 1 d . B 1
H20 H -0.1805 -0.2637 0.1268 0.040 Uiso 1 1 calc R B 1
C21 C 0.00815(15) -0.23221(12) 0.14648(12) 0.0284(3) Uani 1 1 d . B 1
C22 C 0.00196(17) -0.34671(13) 0.16083(15) 0.0411(4) Uani 1 1 d . B 1
H22A H 0.0891 -0.3517 0.1858 0.062 Uiso 1 1 calc R B 1
H22B H -0.0484 -0.4033 0.0960 0.062 Uiso 1 1 calc R B 1
H22C H -0.0388 -0.3592 0.2100 0.062 Uiso 1 1 calc R B 1
C23 C 0.23442(14) -0.17960(11) 0.20244(12) 0.0262(3) Uani 1 1 d . B 1
C24 C 0.29573(15) -0.20988(12) 0.13623(12) 0.0301(3) Uani 1 1 d . B 1
C25 C 0.41342(16) -0.22737(14) 0.17615(14) 0.0369(4) Uani 1 1 d . B 1
H25 H 0.4553 -0.2490 0.1320 0.044 Uiso 1 1 calc R B 1
C26 C 0.47033(16) -0.21391(14) 0.27833(14) 0.0377(4) Uani 1 1 d . B 1
H26 H 0.5511 -0.2255 0.3042 0.045 Uiso 1 1 calc R B 1
C27 C 0.40973(16) -0.18366(13) 0.34268(13) 0.0348(4) Uani 1 1 d . B 1
H27 H 0.4495 -0.1746 0.4130 0.042 Uiso 1 1 calc R B 1
C28 C 0.29092(15) -0.16596(12) 0.30697(12) 0.0292(3) Uani 1 1 d . B 1
C29 C 0.23426(17) -0.23037(15) 0.02300(13) 0.0383(4) Uani 1 1 d . B 1
H29 H 0.1596 -0.2012 0.0102 0.046 Uiso 1 1 calc R B 1
C30 C 0.3245(2) -0.17097(17) -0.02290(15) 0.0511(5) Uani 1 1 d . B 1
H30A H 0.3617 -0.0920 0.0146 0.077 Uiso 1 1 calc R B 1
H30B H 0.2764 -0.1786 -0.0939 0.077 Uiso 1 1 calc R B 1
H30C H 0.3934 -0.2042 -0.0188 0.077 Uiso 1 1 calc R B 1
C31 C 0.1823(2) -0.35532(18) -0.02906(16) 0.0657(6) Uani 1 1 d . B 1
H31A H 0.2533 -0.3867 -0.0163 0.099 Uiso 1 1 calc R B 1
H31B H 0.1405 -0.3682 -0.1021 0.099 Uiso 1 1 calc R B 1
H31C H 0.1199 -0.3912 -0.0022 0.099 Uiso 1 1 calc R B 1
C32 C 0.22825(16) -0.13500(14) 0.38228(12) 0.0361(4) Uani 1 1 d . B 1
H32 H 0.1496 -0.1174 0.3461 0.043 Uiso 1 1 calc R B 1
C33 C 0.31736(18) -0.03337(14) 0.46948(13) 0.0407(4) Uani 1 1 d . B 1
H33A H 0.3938 -0.0500 0.5073 0.061 Uiso 1 1 calc R B 1
H33B H 0.2725 -0.0139 0.5146 0.061 Uiso 1 1 calc R B 1
H33C H 0.3431 0.0292 0.4427 0.061 Uiso 1 1 calc R B 1
C34 C 0.1877(2) -0.23211(16) 0.42639(15) 0.0517(5) Uani 1 1 d . B 1
H34A H 0.1270 -0.2972 0.3713 0.077 Uiso 1 1 calc R B 1
H34B H 0.1467 -0.2101 0.4738 0.077 Uiso 1 1 calc R B 1
H34C H 0.2637 -0.2507 0.4621 0.077 Uiso 1 1 calc R B 1
C35 C 0.6130(5) 0.4136(3) 0.2513(4) 0.125(6) Uani 0.429(5) 1 d PG C 1
H35 H 0.5752 0.3371 0.2441 0.150 Uiso 0.429(5) 1 calc PR C 1
C36 C 0.7043(5) 0.4822(4) 0.3436(4) 0.0624(19) Uani 0.429(5) 1 d PGD C 1
C37 C 0.7597(5) 0.5940(4) 0.3541(4) 0.084(3) Uani 0.429(5) 1 d PG C 1
H37 H 0.8221 0.6409 0.4172 0.101 Uiso 0.429(5) 1 calc PR C 1
C38 C 0.7239(7) 0.6373(3) 0.2723(5) 0.092(3) Uani 0.429(5) 1 d PG C 1
H38 H 0.7618 0.7137 0.2795 0.111 Uiso 0.429(5) 1 calc PR C 1
C39 C 0.6326(6) 0.5687(5) 0.1801(4) 0.080(3) Uani 0.429(5) 1 d PG C 1
H39 H 0.6081 0.5982 0.1242 0.096 Uiso 0.429(5) 1 calc PR C 1
C40 C 0.5772(5) 0.4568(5) 0.1695(4) 0.084(3) Uani 0.429(5) 1 d PG C 1
H40 H 0.5148 0.4099 0.1064 0.101 Uiso 0.429(5) 1 calc PR C 1
C41 C 0.7450(9) 0.4399(7) 0.4376(5) 0.095(3) Uani 0.429(5) 1 d PD C 1
H41A H 0.8104 0.5009 0.4943 0.142 Uiso 0.429(5) 1 calc PR C 1
H41B H 0.7804 0.3796 0.4228 0.142 Uiso 0.429(5) 1 calc PR C 1
H41C H 0.6702 0.4124 0.4555 0.142 Uiso 0.429(5) 1 calc PR C 1
C47 C 0.6558(4) 0.5168(4) 0.2338(3) 0.091(2) Uani 0.571(5) 1 d PGD C 2
C44 C 0.6173(3) 0.4218(3) 0.2635(3) 0.060(2) Uani 0.571(5) 1 d PG C 2
H44 H 0.5480 0.3594 0.2171 0.073 Uiso 0.571(5) 1 calc PR C 2
C42 C 0.6802(4) 0.4181(3) 0.3610(3) 0.086(2) Uani 0.571(5) 1 d PG C 2
H42 H 0.6540 0.3532 0.3813 0.104 Uiso 0.571(5) 1 calc PR C 2
C43 C 0.7816(4) 0.5094(4) 0.4289(3) 0.096(2) Uani 0.571(5) 1 d PG C 2
H43 H 0.8246 0.5069 0.4956 0.116 Uiso 0.571(5) 1 calc PR C 2
C45 C 0.8201(4) 0.6044(3) 0.3992(4) 0.127(4) Uani 0.571(5) 1 d PG C 2
H45 H 0.8894 0.6668 0.4456 0.152 Uiso 0.571(5) 1 calc PR C 2
C46 C 0.7572(5) 0.6081(3) 0.3017(5) 0.121(4) Uani 0.571(5) 1 d PG C 2
H46 H 0.7835 0.6730 0.2814 0.145 Uiso 0.571(5) 1 calc PR C 2
C48 C 0.5794(10) 0.5108(10) 0.1240(4) 0.170(5) Uani 0.571(5) 1 d PD C 2
H48A H 0.6128 0.5812 0.1101 0.254 Uiso 0.571(5) 1 calc PR C 2
H48B H 0.4886 0.4974 0.1144 0.254 Uiso 0.571(5) 1 calc PR C 2
H48C H 0.5883 0.4500 0.0775 0.254 Uiso 0.571(5) 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 Ca1 O2 156.98(4) . . ?
O1 Ca1 O2 99.71(4) . 2 ?
O2 Ca1 O2 74.93(4) . 2 ?
O1 Ca1 N1 78.47(4) . . ?
O2 Ca1 N1 124.30(4) . . ?
O2 Ca1 N1 114.89(4) 2 . ?
O1 Ca1 N2 89.97(4) . . ?
O2 Ca1 N2 78.80(4) . . ?
O2 Ca1 N2 133.59(4) 2 . ?
N1 Ca1 N2 111.52(4) . . ?
O1 Ca1 Ca1 133.06(3) . 2 ?
O2 Ca1 Ca1 37.78(3) . 2 ?
O2 Ca1 Ca1 37.16(2) 2 2 ?
N1 Ca1 Ca1 128.28(3) . 2 ?
N2 Ca1 Ca1 108.41(3) . 2 ?
C4 N1 C6 118.14(13) . . ?
C4 N1 Ca1 124.97(10) . . ?
C6 N1 Ca1 116.90(9) . . ?
C21 N2 C23 118.90(12) . . ?
C21 N2 Ca1 124.96(10) . . ?
C23 N2 Ca1 115.96(9) . . ?
C2 O1 Ca1 132.09(10) . . ?
C19 O2 Ca1 125.60(9) . . ?
C19 O2 Ca1 129.02(9) . 2 ?
Ca1 O2 Ca1 105.07(4) . 2 ?
O1 C2 C3 125.13(14) . . ?
O1 C2 C1 115.93(14) . . ?
C3 C2 C1 118.92(14) . . ?
C2 C3 C4 128.38(14) . . ?
N1 C4 C3 124.08(14) . . ?
N1 C4 C5 121.91(14) . . ?
C3 C4 C5 114.01(14) . . ?
C7 C6 C11 120.54(14) . . ?
C7 C6 N1 119.26(13) . . ?
C11 C6 N1 120.11(14) . . ?
C8 C7 C6 118.49(15) . . ?
C8 C7 C12 120.52(15) . . ?
C6 C7 C12 120.85(14) . . ?
C9 C8 C7 121.41(17) . . ?
C10 C9 C8 119.53(16) . . ?
C9 C10 C11 121.83(16) . . ?
C10 C11 C6 118.15(15) . . ?
C10 C11 C15 119.16(15) . . ?
C6 C11 C15 122.67(14) . . ?
C13 C12 C7 114.10(16) . . ?
C13 C12 C14 110.05(17) . . ?
C7 C12 C14 109.55(17) . . ?
C11 C15 C16 110.13(16) . . ?
C11 C15 C17 112.24(16) . . ?
C16 C15 C17 109.96(17) . . ?
O2 C19 C20 125.43(14) . . ?
O2 C19 C18 115.68(14) . . ?
C20 C19 C18 118.83(14) . . ?
C19 C20 C21 130.45(15) . . ?
N2 C21 C20 123.70(13) . . ?
N2 C21 C22 122.99(14) . . ?
C20 C21 C22 113.30(13) . . ?
C24 C23 C28 120.92(14) . . ?
C24 C23 N2 119.31(13) . . ?
C28 C23 N2 119.68(13) . . ?
C25 C24 C23 118.43(15) . . ?
C25 C24 C29 119.50(15) . . ?
C23 C24 C29 121.97(14) . . ?
C26 C25 C24 121.39(16) . . ?
C27 C26 C25 119.72(15) . . ?
C26 C27 C28 121.53(16) . . ?
C27 C28 C23 118.01(15) . . ?
C27 C28 C32 118.62(14) . . ?
C23 C28 C32 123.36(14) . . ?
C24 C29 C30 113.25(15) . . ?
C24 C29 C31 109.82(15) . . ?
C30 C29 C31 110.65(16) . . ?
C28 C32 C33 111.75(14) . . ?
C28 C32 C34 111.39(14) . . ?
C33 C32 C34 108.56(14) . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C41 122.4(5) . . ?
C37 C36 C41 117.6(5) . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C44 C47 C46 120.0 . . ?
C44 C47 C48 115.3(5) . . ?
C46 C47 C48 124.7(5) . . ?
C47 C44 C42 120.0 . . ?
C44 C42 C43 120.0 . . ?
C45 C43 C42 120.0 . . ?
C43 C45 C46 120.0 . . ?
C45 C46 C47 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
Ca1 O1 2.2035(11) . ?
Ca1 O2 2.3115(10) . ?
Ca1 O2 2.3441(11) 2 ?
Ca1 N1 2.4303(13) . ?
Ca1 N2 2.4918(12) . ?
Ca1 Ca1 3.6954(6) 2 ?
N1 C4 1.3199(19) . ?
N1 C6 1.4344(18) . ?
N2 C21 1.2984(19) . ?
N2 C23 1.4436(18) . ?
O1 C2 1.2742(18) . ?
O2 C19 1.3162(18) . ?
O2 Ca1 2.3442(11) 2 ?
C1 C2 1.506(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.425(2) . ?
C4 C5 1.513(2) . ?
C6 C7 1.406(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.518(2) . ?
C8 C9 1.376(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.392(2) . ?
C11 C15 1.520(2) . ?
C12 C13 1.518(3) . ?
C12 C14 1.521(3) . ?
C15 C16 1.524(3) . ?
C15 C17 1.526(3) . ?
C18 C19 1.508(2) . ?
C19 C20 1.358(2) . ?
C20 C21 1.442(2) . ?
C21 C22 1.517(2) . ?
C23 C24 1.403(2) . ?
C23 C28 1.408(2) . ?
C24 C25 1.393(2) . ?
C24 C29 1.514(2) . ?
C25 C26 1.378(2) . ?
C26 C27 1.376(2) . ?
C27 C28 1.398(2) . ?
C28 C32 1.522(2) . ?
C29 C30 1.528(2) . ?
C29 C31 1.529(3) . ?
C32 C33 1.523(2) . ?
C32 C34 1.546(3) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.5395(10) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C47 C44 1.3900 . ?
C47 C46 1.3900 . ?
C47 C48 1.5394(10) . ?
C44 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C45 1.3900 . ?
C45 C46 1.3900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126936
