#------------------------------------------------------------------------------
#$Date: 2017-05-04 04:48:11 +0300 (Thu, 04 May 2017) $
#$Revision: 195949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/81/7228179.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_7228179
loop_
_publ_author_name
'Cai, Songliang'
'He, Zi-Hao'
'Wu, Wan-Hua'
'Liu, Fang-Xiu'
'Huang, Xiao-Ling'
'Zheng, Shengrun'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 A series of alkaline earth metal coordination polymers constructed from
 two newly designed imidazole-based dicarboxylate ligands containing
 pyridinylmethyl group
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00568G
_journal_year                    2017
_chemical_formula_moiety         'C22 H18 Ca2 N6 O10, H2 O'
_chemical_formula_sum            'C22 H20 Ca2 N6 O11'
_chemical_formula_weight         624.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.088(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.860(5)
_cell_length_b                   11.293(6)
_cell_length_c                   12.717(6)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.43
_cell_volume                     1252.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4636
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         1.803
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.555
_reflns_Friedel_fraction_max     0.555
_reflns_number_gt                3274
_reflns_number_total             3510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00568g2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1252.8(11)
_cod_database_code               7228179
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.1436(6) 0.1705(4) 1.0373(4) 0.0324(12) Uani 1 1 d . .
C2 C 0.1044(5) 0.1417(4) 1.1446(4) 0.0276(10) Uani 1 1 d . .
C3 C 0.0118(5) 0.0645(4) 1.1871(4) 0.0256(10) Uani 1 1 d . .
C4 C -0.0879(5) -0.0353(4) 1.1417(4) 0.0273(10) Uani 1 1 d . .
C5 C 0.1283(6) 0.1712(4) 1.3178(4) 0.0294(11) Uani 1 1 d . .
C6 C 0.1791(6) 0.2261(5) 1.4255(4) 0.0366(12) Uani 1 1 d . .
H6A H 0.2360 0.2977 1.4165 0.044 Uiso 1 1 calc R U
H6B H 0.0888 0.2491 1.4540 0.044 Uiso 1 1 calc R U
C7 C 0.2756(6) 0.1497(5) 1.5051(4) 0.0343(12) Uani 1 1 d . .
C8 C 0.3875(7) 0.0755(6) 1.4803(5) 0.0497(16) Uani 1 1 d . .
H8 H 0.4051 0.0696 1.4105 0.060 Uiso 1 1 calc R U
C9 C 0.2579(7) 0.1525(5) 1.6113(4) 0.0447(14) Uani 1 1 d . .
H9 H 0.1834 0.2007 1.6323 0.054 Uiso 1 1 calc R U
C10 C 0.4729(8) 0.0102(6) 1.5609(6) 0.0588(18) Uani 1 1 d . .
H10 H 0.5471 -0.0403 1.5427 0.071 Uiso 1 1 calc R U
C11 C 0.3504(8) 0.0842(6) 1.6856(5) 0.0537(17) Uani 1 1 d . .
H11 H 0.3365 0.0879 1.7563 0.064 Uiso 1 1 calc R U
C12 C 0.6097(5) 0.2735(4) 0.8815(4) 0.0281(11) Uani 1 1 d . .
C13 C 0.5752(5) 0.3291(4) 0.7713(4) 0.0246(10) Uani 1 1 d . .
C14 C 0.4933(5) 0.4235(4) 0.7252(4) 0.0228(10) Uani 1 1 d . .
C15 C 0.4017(5) 0.5192(4) 0.7658(4) 0.0250(10) Uani 1 1 d . .
C16 C 0.5987(5) 0.3428(4) 0.6026(4) 0.0240(10) Uani 1 1 d . .
C17 C 0.6628(6) 0.3217(4) 0.5035(4) 0.0293(11) Uani 1 1 d . .
H17A H 0.5878 0.3452 0.4421 0.035 Uiso 1 1 calc R U
H17B H 0.6823 0.2377 0.4971 0.035 Uiso 1 1 calc R U
C18 C 0.8084(6) 0.3887(4) 0.5031(4) 0.0304(11) Uani 1 1 d . .
C19 C 0.9140(7) 0.4038(7) 0.5943(5) 0.0598(19) Uani 1 1 d . .
H19 H 0.8951 0.3731 0.6585 0.072 Uiso 1 1 calc R U
C20 C 0.8455(7) 0.4348(6) 0.4115(5) 0.0518(17) Uani 1 1 d . .
H20 H 0.7772 0.4277 0.3474 0.062 Uiso 1 1 calc R U
C21 C 1.0462(8) 0.4630(7) 0.5916(5) 0.0617(19) Uani 1 1 d . .
H21 H 1.1141 0.4730 0.6555 0.074 Uiso 1 1 calc R U
C22 C 0.9828(7) 0.4914(6) 0.4138(5) 0.0538(17) Uani 1 1 d . .
H22 H 1.0058 0.5198 0.3498 0.065 Uiso 1 1 calc R U
Ca1 Ca 0.85193(10) 0.03180(8) 0.88145(7) 0.0272(2) Uani 1 1 d . .
Ca2 Ca 0.35408(10) 0.40897(8) 1.00772(7) 0.0270(2) Uani 1 1 d . .
N1 N 0.0279(5) 0.0842(3) 1.2957(3) 0.0287(9) Uani 1 1 d . .
N2 N 0.1767(5) 0.2073(3) 1.2290(3) 0.0290(9) Uani 1 1 d . .
H2 H 0.2424 0.2625 1.2257 0.035 Uiso 1 1 calc R U
N3 N 0.4571(6) 0.0141(5) 1.6616(5) 0.0551(14) Uani 1 1 d . .
N4 N 0.6391(4) 0.2794(3) 0.6919(3) 0.0277(9) Uani 1 1 d . .
H4 H 0.6961 0.2173 0.6982 0.033 Uiso 1 1 calc R U
N5 N 0.5087(4) 0.4303(3) 0.6184(3) 0.0261(9) Uani 1 1 d . .
N6 N 1.0853(5) 0.5081(4) 0.5027(4) 0.0422(11) Uani 1 1 d . .
O1 O 0.2636(4) 0.2269(3) 1.0400(3) 0.0434(10) Uani 1 1 d . .
O2 O 0.0563(5) 0.1414(4) 0.9546(3) 0.0501(10) Uani 1 1 d . .
O3 O -0.1138(4) -0.0536(3) 1.0441(3) 0.0353(9) Uani 1 1 d . .
O4 O -0.1410(4) -0.0967(3) 1.2082(3) 0.0362(9) Uani 1 1 d . .
O5 O 0.6847(5) 0.1807(3) 0.8879(3) 0.0466(10) Uani 1 1 d . .
O6 O 0.5616(4) 0.3219(3) 0.9571(3) 0.0382(9) Uani 1 1 d . .
O7 O 0.3767(4) 0.5193(3) 0.8584(3) 0.0397(10) Uani 1 1 d . .
O8 O 0.3557(4) 0.5981(3) 0.6979(3) 0.0358(9) Uani 1 1 d . .
O1W O 0.1895(7) 0.3084(5) 0.8312(4) 0.0830(16) Uani 1 1 d . .
H1WA H 0.0925 0.3136 0.8151 0.100 Uiso 1 1 d R U
H1WB H 0.2105 0.2436 0.8646 0.100 Uiso 1 1 d R U
O2W O 0.6657(5) -0.1062(4) 0.8049(3) 0.0514(11) Uani 1 1 d . .
H2WA H 0.5942 -0.0922 0.7525 0.062 Uiso 1 1 d R U
H2WB H 0.6634 -0.1796 0.8190 0.062 Uiso 1 1 d R U
O3W O 0.7503(8) 0.7173(5) 0.6596(4) 0.0975(19) Uani 1 1 d . .
H3WA H 0.6611 0.7089 0.6801 0.117 Uiso 1 1 d R U
H3WB H 0.7824 0.7796 0.6931 0.117 Uiso 1 1 d R U
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
O1 C1 O2 124.7(5) . .
O1 C1 C2 114.9(5) . .
O2 C1 C2 120.4(4) . .
N2 C2 C3 105.3(4) . .
N2 C2 C1 116.5(4) . .
C3 C2 C1 138.2(5) . .
C2 C3 N1 109.2(4) . .
C2 C3 C4 133.2(4) . .
N1 C3 C4 117.4(4) . .
O3 C4 O4 124.1(4) . .
O3 C4 C3 120.6(4) . .
O4 C4 C3 115.3(4) . .
O3 C4 Ca1 158.1(3) . 2_455
O4 C4 Ca1 38.0(2) . 2_455
C3 C4 Ca1 78.8(3) . 2_455
N1 C5 N2 110.4(4) . .
N1 C5 C6 125.8(4) . .
N2 C5 C6 123.7(4) . .
C7 C6 C5 115.4(4) . .
C7 C6 H6A 108.4 . .
C5 C6 H6A 108.4 . .
C7 C6 H6B 108.4 . .
C5 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
C8 C7 C9 116.5(5) . .
C8 C7 C6 123.4(5) . .
C9 C7 C6 120.1(5) . .
C7 C8 C10 118.7(6) . .
C7 C8 H8 120.6 . .
C10 C8 H8 120.6 . .
C11 C9 C7 120.1(6) . .
C11 C9 H9 120.0 . .
C7 C9 H9 120.0 . .
N3 C10 C8 124.7(7) . .
N3 C10 H10 117.6 . .
C8 C10 H10 117.6 . .
N3 C11 C9 123.2(6) . .
N3 C11 H11 118.4 . .
C9 C11 H11 118.4 . .
O5 C12 O6 125.1(5) . .
O5 C12 C13 115.6(4) . .
O6 C12 C13 119.4(4) . .
N4 C13 C14 105.2(4) . .
N4 C13 C12 118.1(4) . .
C14 C13 C12 136.6(4) . .
C13 C14 N5 109.1(4) . .
C13 C14 C15 134.2(4) . .
N5 C14 C15 116.7(4) . .
O7 C15 O8 124.2(4) . .
O7 C15 C14 121.9(4) . .
O8 C15 C14 113.9(4) . .
N5 C16 N4 110.7(4) . .
N5 C16 C17 125.8(4) . .
N4 C16 C17 123.2(4) . .
C16 C17 C18 112.3(4) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C20 116.3(5) . .
C19 C18 C17 121.5(5) . .
C20 C18 C17 122.1(5) . .
C21 C19 C18 120.5(6) . .
C21 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C18 C20 C22 120.3(6) . .
C18 C20 H20 119.8 . .
C22 C20 H20 119.8 . .
N6 C21 C19 124.2(6) . .
N6 C21 H21 117.9 . .
C19 C21 H21 117.9 . .
N6 C22 C20 123.6(6) . .
N6 C22 H22 118.2 . .
C20 C22 H22 118.2 . .
O5 Ca1 O3 105.63(14) . 1_655
O5 Ca1 O2 93.49(17) . 1_655
O3 Ca1 O2 83.52(14) 1_655 1_655
O5 Ca1 O4 85.80(13) . 2_654
O3 Ca1 O4 168.35(14) 1_655 2_654
O2 Ca1 O4 93.70(14) 1_655 2_654
O5 Ca1 O2W 95.24(17) . .
O3 Ca1 O2W 93.92(14) 1_655 .
O2 Ca1 O2W 171.26(17) 1_655 .
O4 Ca1 O2W 87.13(15) 2_654 .
O5 Ca1 N1 153.48(14) . 2_654
O3 Ca1 N1 100.79(14) 1_655 2_654
O2 Ca1 N1 87.09(16) 1_655 2_654
O4 Ca1 N1 67.71(13) 2_654 2_654
O2W Ca1 N1 85.18(15) . 2_654
O5 Ca1 C4 104.31(13) . 2_654
O3 Ca1 C4 149.92(13) 1_655 2_654
O2 Ca1 C4 97.52(14) 1_655 2_654
O4 Ca1 C4 19.22(12) 2_654 2_654
O2W Ca1 C4 80.50(14) . 2_654
N1 Ca1 C4 49.50(12) 2_654 2_654
O1 Ca2 O6 89.35(14) . .
O1 Ca2 O7 136.19(14) . .
O6 Ca2 O7 79.02(13) . .
O1 Ca2 O8 74.30(13) . 2_565
O6 Ca2 O8 113.92(13) . 2_565
O7 Ca2 O8 148.70(13) . 2_565
O1 Ca2 N5 135.95(13) . 2_565
O6 Ca2 N5 94.67(14) . 2_565
O7 Ca2 N5 87.38(14) . 2_565
O8 Ca2 N5 64.02(12) 2_565 2_565
O1 Ca2 N6 88.79(15) . 2_465
O6 Ca2 N6 161.69(15) . 2_465
O7 Ca2 N6 89.81(14) . 2_465
O8 Ca2 N6 83.03(15) 2_565 2_465
N5 Ca2 N6 99.31(14) 2_565 2_465
O1 Ca2 O1W 67.26(15) . .
O6 Ca2 O1W 85.91(17) . .
O7 Ca2 O1W 69.86(15) . .
O8 Ca2 O1W 136.43(15) 2_565 .
N5 Ca2 O1W 156.74(14) 2_565 .
N6 Ca2 O1W 76.58(17) 2_465 .
O1 Ca2 H1WB 50.9 . .
O6 Ca2 H1WB 79.8 . .
O7 Ca2 H1WB 85.4 . .
O8 Ca2 H1WB 124.0 2_565 .
N5 Ca2 H1WB 171.6 2_565 .
N6 Ca2 H1WB 84.9 2_465 .
O1W Ca2 H1WB 17.9 . .
C5 N1 C3 106.3(4) . .
C5 N1 Ca1 139.8(3) . 2_455
C3 N1 Ca1 113.5(3) . 2_455
C5 N2 C2 108.8(4) . .
C5 N2 H2 125.6 . .
C2 N2 H2 125.6 . .
C11 N3 C10 116.9(6) . .
C16 N4 C13 109.0(4) . .
C16 N4 H4 125.5 . .
C13 N4 H4 125.5 . .
C16 N5 C14 106.0(4) . .
C16 N5 Ca2 137.5(3) . 2_564
C14 N5 Ca2 116.3(3) . 2_564
C22 N6 C21 115.0(5) . .
C22 N6 Ca2 124.6(4) . 2_664
C21 N6 Ca2 119.8(4) . 2_664
C1 O1 Ca2 142.4(4) . .
C1 O2 Ca1 146.6(3) . 1_455
C4 O3 Ca1 145.0(3) . 1_455
C4 O4 Ca1 122.8(3) . 2_455
C12 O5 Ca1 168.6(4) . .
C12 O6 Ca2 144.2(4) . .
C15 O7 Ca2 147.0(3) . .
C15 O8 Ca2 127.4(3) . 2_564
Ca2 O1W H1WA 123.1 . .
Ca2 O1W H1WB 84.7 . .
H1WA O1W H1WB 107.7 . .
Ca1 O2W H2WA 125.0 . .
Ca1 O2W H2WB 126.9 . .
H2WA O2W H2WB 107.7 . .
H3WA O3W H3WB 100.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.234(6) .
C1 O2 1.236(6) .
C1 C2 1.502(7) .
C2 N2 1.368(6) .
C2 C3 1.372(7) .
C3 N1 1.380(6) .
C3 C4 1.486(7) .
C4 O3 1.240(6) .
C4 O4 1.247(6) .
C4 Ca1 3.186(5) 2_455
C5 N1 1.322(6) .
C5 N2 1.340(6) .
C5 C6 1.498(7) .
C6 C7 1.482(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.376(8) .
C7 C9 1.388(8) .
C8 C10 1.376(9) .
C8 H8 0.9300 .
C9 C11 1.374(8) .
C9 H9 0.9300 .
C10 N3 1.314(9) .
C10 H10 0.9300 .
C11 N3 1.309(9) .
C11 H11 0.9300 .
C12 O5 1.236(6) .
C12 O6 1.245(6) .
C12 C13 1.517(7) .
C13 N4 1.362(6) .
C13 C14 1.363(6) .
C14 N5 1.391(6) .
C14 C15 1.496(6) .
C15 O7 1.236(6) .
C15 O8 1.258(6) .
C16 N5 1.307(6) .
C16 N4 1.337(6) .
C16 C17 1.489(6) .
C17 C18 1.496(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.367(8) .
C18 C20 1.368(8) .
C19 C21 1.354(9) .
C19 H19 0.9300 .
C20 C22 1.370(9) .
C20 H20 0.9300 .
C21 N6 1.339(8) .
C21 H21 0.9300 .
C22 N6 1.334(7) .
C22 H22 0.9300 .
Ca1 O5 2.252(4) .
Ca1 O3 2.254(3) 1_655
Ca1 O2 2.255(4) 1_655
Ca1 O4 2.333(4) 2_654
Ca1 O2W 2.352(4) .
Ca1 N1 2.436(4) 2_654
Ca1 C4 3.186(5) 2_654
Ca2 O1 2.270(4) .
Ca2 O6 2.276(4) .
Ca2 O7 2.309(4) .
Ca2 O8 2.418(4) 2_565
Ca2 N5 2.546(4) 2_565
Ca2 N6 2.549(5) 2_465
Ca2 O1W 2.703(6) .
Ca2 H1WB 2.7580 .
N1 Ca1 2.436(4) 2_455
N2 H2 0.8600 .
N4 H4 0.8600 .
N5 Ca2 2.546(4) 2_564
N6 Ca2 2.549(5) 2_664
O2 Ca1 2.255(4) 1_455
O3 Ca1 2.254(3) 1_455
O4 Ca1 2.333(4) 2_455
O8 Ca2 2.418(4) 2_564
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3W H3WA 0.8797 .
O3W H3WB 0.8462 .
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_4
O1 C1 C2 N2 18.1(7) . .
O2 C1 C2 N2 -159.6(5) . .
O1 C1 C2 C3 -161.9(6) . .
O2 C1 C2 C3 20.4(9) . .
N2 C2 C3 N1 0.3(5) . .
C1 C2 C3 N1 -179.6(6) . .
N2 C2 C3 C4 -175.0(5) . .
C1 C2 C3 C4 5.1(10) . .
C2 C3 C4 O3 -9.0(9) . .
N1 C3 C4 O3 176.0(4) . .
C2 C3 C4 O4 171.0(5) . .
N1 C3 C4 O4 -4.0(7) . .
C2 C3 C4 Ca1 -178.1(6) . 2_455
N1 C3 C4 Ca1 6.9(4) . 2_455
N1 C5 C6 C7 69.9(7) . .
N2 C5 C6 C7 -112.1(5) . .
C5 C6 C7 C8 39.3(7) . .
C5 C6 C7 C9 -142.1(5) . .
C9 C7 C8 C10 0.0(8) . .
C6 C7 C8 C10 178.6(5) . .
C8 C7 C9 C11 0.5(8) . .
C6 C7 C9 C11 -178.2(5) . .
C7 C8 C10 N3 -0.8(10) . .
C7 C9 C11 N3 -0.3(9) . .
O5 C12 C13 N4 -5.5(7) . .
O6 C12 C13 N4 175.0(4) . .
O5 C12 C13 C14 175.8(5) . .
O6 C12 C13 C14 -3.7(9) . .
N4 C13 C14 N5 -0.1(5) . .
C12 C13 C14 N5 178.7(5) . .
N4 C13 C14 C15 -176.8(5) . .
C12 C13 C14 C15 2.1(10) . .
C13 C14 C15 O7 -6.1(8) . .
N5 C14 C15 O7 177.5(4) . .
C13 C14 C15 O8 173.2(5) . .
N5 C14 C15 O8 -3.3(6) . .
N5 C16 C17 C18 85.9(6) . .
N4 C16 C17 C18 -87.3(6) . .
C16 C17 C18 C19 37.2(7) . .
C16 C17 C18 C20 -145.1(5) . .
C20 C18 C19 C21 0.9(10) . .
C17 C18 C19 C21 178.8(6) . .
C19 C18 C20 C22 0.6(9) . .
C17 C18 C20 C22 -177.3(6) . .
C18 C19 C21 N6 -1.5(12) . .
C18 C20 C22 N6 -1.8(11) . .
N2 C5 N1 C3 -0.2(5) . .
C6 C5 N1 C3 178.0(5) . .
N2 C5 N1 Ca1 -172.0(4) . 2_455
C6 C5 N1 Ca1 6.3(8) . 2_455
C2 C3 N1 C5 -0.1(5) . .
C4 C3 N1 C5 176.0(4) . .
C2 C3 N1 Ca1 174.1(3) . 2_455
C4 C3 N1 Ca1 -9.7(5) . 2_455
N1 C5 N2 C2 0.4(6) . .
C6 C5 N2 C2 -177.9(5) . .
C3 C2 N2 C5 -0.4(6) . .
C1 C2 N2 C5 179.5(4) . .
C9 C11 N3 C10 -0.5(10) . .
C8 C10 N3 C11 1.1(10) . .
N5 C16 N4 C13 -1.4(5) . .
C17 C16 N4 C13 172.7(4) . .
C14 C13 N4 C16 0.9(5) . .
C12 C13 N4 C16 -178.2(4) . .
N4 C16 N5 C14 1.2(5) . .
C17 C16 N5 C14 -172.7(4) . .
N4 C16 N5 Ca2 -174.7(3) . 2_564
C17 C16 N5 Ca2 11.4(7) . 2_564
C13 C14 N5 C16 -0.7(5) . .
C15 C14 N5 C16 176.6(4) . .
C13 C14 N5 Ca2 176.2(3) . 2_564
C15 C14 N5 Ca2 -6.4(5) . 2_564
C20 C22 N6 C21 1.3(10) . .
C20 C22 N6 Ca2 172.5(5) . 2_664
C19 C21 N6 C22 0.3(11) . .
C19 C21 N6 Ca2 -171.3(6) . 2_664
O2 C1 O1 Ca2 69.5(8) . .
C2 C1 O1 Ca2 -108.2(6) . .
O1 C1 O2 Ca1 169.4(5) . 1_455
C2 C1 O2 Ca1 -13.1(10) . 1_455
O4 C4 O3 Ca1 146.2(4) . 1_455
C3 C4 O3 Ca1 -33.9(9) . 1_455
Ca1 C4 O3 Ca1 116.2(8) 2_455 1_455
O3 C4 O4 Ca1 -162.4(4) . 2_455
C3 C4 O4 Ca1 17.7(6) . 2_455
O6 C12 O5 Ca1 -132.7(17) . .
C13 C12 O5 Ca1 48(2) . .
O5 C12 O6 Ca2 -134.2(5) . .
C13 C12 O6 Ca2 45.3(8) . .
O8 C15 O7 Ca2 155.8(5) . .
C14 C15 O7 Ca2 -25.1(9) . .
O7 C15 O8 Ca2 -167.4(4) . 2_564
C14 C15 O8 Ca2 13.3(6) . 2_564
