#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:10:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180469 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213829.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_7213829
loop_
_publ_author_name
'Chen, Yanmei'
'She, Shixiong'
'Gao, Qian'
'Gao, Dandan'
'Wang, Derong'
'Li, Yahong'
'Liu, Wei'
'Li, Wu'
_publ_section_title
;
 Synthesis, structures and properties of the first series of SrII--MII (M
 = Cu, Co, Ni and Zn) coordination polymers based on
 pyridine-2,5-dicarboxylic acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1091
_journal_paper_doi               10.1039/c3ce41975d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C14 H18 Co N2 O14 Sr), H2 O'
_chemical_formula_sum            'C28 H38 Co2 N4 O29 Sr2'
_chemical_formula_weight         1187.72
_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                112.8180(10)
_cell_angle_beta                 95.8900(10)
_cell_angle_gamma                103.9090(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3083(5)
_cell_length_b                   12.0765(9)
_cell_length_c                   13.4566(9)
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.853
_cell_measurement_theta_min      2.941
_cell_volume                     1036.85(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0150
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6379
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  0.4449
_exptl_absorpt_correction_T_min  0.3780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0281
_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)+(0.0270P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                3566
_reflns_number_total             4240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41975d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7213829
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
Sr1 Sr 0.30698(4) 0.25902(2) 0.573984(19) 0.02879(8) Uani 1 1 d D . .
Co1 Co 0.33170(5) 0.16819(3) 0.21187(3) 0.02127(9) Uani 1 1 d . . .
O1 O 0.4068(3) 0.36389(17) 0.29223(14) 0.0317(4) Uani 1 1 d . A .
O2 O 0.4554(3) 0.54027(17) 0.26765(16) 0.0426(6) Uani 1 1 d . . .
O3 O 0.2668(4) 0.15728(19) -0.29801(16) 0.0449(6) Uani 1 1 d . . .
O4 O 0.2050(3) -0.00921(17) -0.26027(14) 0.0307(4) Uani 1 1 d . A .
O5 O 0.3160(3) 0.14904(17) 0.35761(14) 0.0300(4) Uani 1 1 d . A .
O6 O 0.2805(4) 0.01776(19) 0.43611(16) 0.0435(6) Uani 1 1 d . A .
O7 O 0.1502(4) -0.45502(18) -0.09992(16) 0.0464(6) Uani 1 1 d . A .
O8 O 0.1184(3) -0.31445(18) -0.16304(15) 0.0369(5) Uani 1 1 d . A .
O9 O 0.222(2) 0.3912(11) 0.4727(8) 0.050(2) Uani 0.470(16) 1 d PDU A 1
H9A H 0.206(14) 0.461(4) 0.490(5) 0.074 Uiso 0.470(16) 1 d PD A 1
H9B H 0.193(13) 0.345(6) 0.4062(18) 0.074 Uiso 0.470(16) 1 d PD A 1
O9B O 0.3267(18) 0.4272(7) 0.4998(6) 0.048(2) Uani 0.530(16) 1 d PDU A 2
H9C H 0.397(8) 0.4978(18) 0.544(2) 0.072 Uiso 0.530(16) 1 d PD A 2
H9D H 0.341(10) 0.405(3) 0.436(2) 0.072 Uiso 0.530(16) 1 d PD A 2
O10 O 0.0976(5) 0.3912(3) 0.6812(2) 0.0690(8) Uani 1 1 d D A .
H10A H 0.135(5) 0.422(3) 0.7484(8) 0.083 Uiso 1 1 d D . .
H10B H 0.081(6) 0.440(3) 0.655(2) 0.083 Uiso 1 1 d D . .
O11 O 0.674(3) 0.2905(16) 0.5448(17) 0.069(4) Uani 0.470(16) 1 d PDU A 1
H11A H 0.674(5) 0.218(2) 0.510(7) 0.104 Uiso 0.470(16) 1 d PD A 1
H11B H 0.684(6) 0.334(8) 0.510(7) 0.104 Uiso 0.470(16) 1 d PD A 1
O11B O 0.650(2) 0.2669(17) 0.5645(14) 0.072(3) Uani 0.530(16) 1 d PDU A 2
H11C H 0.680(4) 0.202(3) 0.552(7) 0.109 Uiso 0.530(16) 1 d PD A 2
H11D H 0.737(3) 0.333(3) 0.601(7) 0.109 Uiso 0.530(16) 1 d PD A 2
O12 O -0.0606(4) 0.1394(2) 0.48626(16) 0.0452(6) Uani 1 1 d D A .
H12A H -0.089(5) 0.103(3) 0.4186(8) 0.068 Uiso 1 1 d D . .
H12B H -0.106(5) 0.096(3) 0.517(2) 0.068 Uiso 1 1 d D . .
O13 O 0.0410(3) 0.1441(2) 0.17849(19) 0.0363(5) Uani 1 1 d D A .
H13C H -0.024(4) 0.099(3) 0.203(3) 0.055 Uiso 1 1 d D . .
H13D H -0.001(4) 0.200(2) 0.174(3) 0.055 Uiso 1 1 d D . .
O14 O 0.6153(3) 0.1716(3) 0.2241(3) 0.0628(8) Uani 1 1 d D A .
H14C H 0.655(5) 0.124(3) 0.243(4) 0.094 Uiso 1 1 d D . .
H14D H 0.693(4) 0.224(3) 0.213(4) 0.094 Uiso 1 1 d D . .
N1 N 0.3416(3) 0.22181(19) 0.07681(16) 0.0221(4) Uani 1 1 d . A .
N2 N 0.2598(3) -0.03272(19) 0.15745(16) 0.0235(5) Uani 1 1 d . A .
C1 C 0.3636(4) 0.3455(2) 0.1098(2) 0.0225(5) Uani 1 1 d . . .
C2 C 0.3451(4) 0.3973(2) 0.0360(2) 0.0304(6) Uani 1 1 d . A .
H2 H 0.3572 0.4827 0.0612 0.036 Uiso 1 1 calc R . .
C3 C 0.3084(4) 0.3212(3) -0.0760(2) 0.0300(6) Uani 1 1 d . . .
H3 H 0.2963 0.3549 -0.1270 0.036 Uiso 1 1 calc R A .
C4 C 0.2898(4) 0.1943(2) -0.1112(2) 0.0226(5) Uani 1 1 d . A .
C5 C 0.3053(4) 0.1493(2) -0.0313(2) 0.0242(5) Uani 1 1 d . . .
H5 H 0.2895 0.0637 -0.0545 0.029 Uiso 1 1 calc R A .
C6 C 0.4116(4) 0.4244(2) 0.2334(2) 0.0269(6) Uani 1 1 d . A .
C7 C 0.2520(4) 0.1081(2) -0.2329(2) 0.0256(6) Uani 1 1 d . . .
C8 C 0.2510(4) -0.0676(2) 0.2410(2) 0.0237(5) Uani 1 1 d . . .
C9 C 0.2108(5) -0.1914(3) 0.2246(2) 0.0337(7) Uani 1 1 d . A .
H9 H 0.2067 -0.2124 0.2841 0.040 Uiso 1 1 calc R . .
C10 C 0.1765(4) -0.2843(3) 0.1184(2) 0.0329(7) Uani 1 1 d . . .
H10 H 0.1495 -0.3686 0.1057 0.040 Uiso 1 1 calc R A .
C11 C 0.1828(4) -0.2508(2) 0.0314(2) 0.0234(5) Uani 1 1 d . A .
C12 C 0.2248(4) -0.1241(2) 0.0554(2) 0.0261(6) Uani 1 1 d . . .
H12 H 0.2291 -0.1011 -0.0030 0.031 Uiso 1 1 calc R A .
C13 C 0.2852(4) 0.0397(2) 0.3538(2) 0.0268(6) Uani 1 1 d . A .
C14 C 0.1468(4) -0.3492(2) -0.0866(2) 0.0263(6) Uani 1 1 d . . .
O15 O 0.111(2) 0.6022(11) 0.5863(9) 0.108(4) Uani 0.331(7) 1 d PU B 1
H15A H 0.0053 0.5524 0.5494 0.162 Uiso 0.331(7) 1 d PR B 1
H15B H 0.1971 0.6394 0.5656 0.162 Uiso 0.331(7) 1 d PR B 1
O15B O -0.030(3) 0.529(2) 0.6081(16) 0.085(5) Uani 0.169(7) 1 d PU B 2
H15C H -0.0793 0.5588 0.5710 0.128 Uiso 0.169(7) 1 d PR B 2
H15D H 0.0499 0.5945 0.6540 0.128 Uiso 0.169(7) 1 d PR B 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'
Co Co 0.3494 0.9721 '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'
Sr Sr -1.5307 3.2498 '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
O3 Sr1 O11B 98.3(4) 1_556 .
O3 Sr1 O9B 159.44(16) 1_556 .
O11B Sr1 O9B 91.3(4) . .
O3 Sr1 O2 89.82(7) 1_556 2_666
O11B Sr1 O2 68.9(4) . 2_666
O9B Sr1 O2 76.7(2) . 2_666
O3 Sr1 O9 155.0(2) 1_556 .
O11B Sr1 O9 105.1(4) . .
O9B Sr1 O9 16.67(17) . .
O2 Sr1 O9 90.6(3) 2_666 .
O3 Sr1 O10 84.94(9) 1_556 .
O11B Sr1 O10 142.1(4) . .
O9B Sr1 O10 76.4(2) . .
O2 Sr1 O10 73.47(8) 2_666 .
O9 Sr1 O10 71.29(19) . .
O3 Sr1 O12 85.78(7) 1_556 .
O11B Sr1 O12 147.8(4) . .
O9B Sr1 O12 95.7(3) . .
O2 Sr1 O12 143.32(8) 2_666 .
O9 Sr1 O12 79.0(3) . .
O10 Sr1 O12 69.87(8) . .
O3 Sr1 O11 107.7(4) 1_556 .
O11B Sr1 O11 9.5(7) . .
O9B Sr1 O11 82.0(4) . .
O2 Sr1 O11 68.5(4) 2_666 .
O9 Sr1 O11 95.6(4) . .
O10 Sr1 O11 139.6(4) . .
O12 Sr1 O11 146.9(4) . .
O3 Sr1 O5 127.45(6) 1_556 .
O11B Sr1 O5 72.8(4) . .
O9B Sr1 O5 72.76(15) . .
O2 Sr1 O5 129.67(6) 2_666 .
O9 Sr1 O5 69.14(19) . .
O10 Sr1 O5 133.44(8) . .
O12 Sr1 O5 79.36(6) . .
O11 Sr1 O5 68.4(4) . .
O3 Sr1 O6 79.61(6) 1_556 .
O11B Sr1 O6 76.2(4) . .
O9B Sr1 O6 120.51(16) . .
O2 Sr1 O6 141.49(8) 2_666 .
O9 Sr1 O6 114.1(2) . .
O10 Sr1 O6 140.79(8) . .
O12 Sr1 O6 73.21(8) . .
O11 Sr1 O6 79.6(4) . .
O5 Sr1 O6 47.85(5) . .
O3 Sr1 C13 103.21(7) 1_556 .
O11B Sr1 C13 74.4(4) . .
O9B Sr1 C13 96.85(16) . .
O2 Sr1 C13 142.44(8) 2_666 .
O9 Sr1 C13 91.5(2) . .
O10 Sr1 C13 141.80(8) . .
O12 Sr1 C13 73.56(7) . .
O11 Sr1 C13 74.0(4) . .
O5 Sr1 C13 24.26(6) . .
O6 Sr1 C13 23.67(6) . .
O3 Sr1 H9B 158.0(19) 1_556 .
O11B Sr1 H9B 102.6(19) . .
O9B Sr1 H9B 27.3(13) . .
O2 Sr1 H9B 104.0(12) 2_666 .
O9 Sr1 H9B 15.4(7) . .
O10 Sr1 H9B 82.8(13) . .
O12 Sr1 H9B 72.9(18) . .
O11 Sr1 H9B 93.4(19) . .
O5 Sr1 H9B 54.6(9) . .
O6 Sr1 H9B 98.7(7) . .
C13 Sr1 H9B 76.3(8) . .
O13 Co1 O14 172.00(12) . .
O13 Co1 O5 91.25(8) . .
O14 Co1 O5 93.25(10) . .
O13 Co1 O1 94.03(8) . .
O14 Co1 O1 92.37(10) . .
O5 Co1 O1 92.54(7) . .
O13 Co1 N2 87.57(8) . .
O14 Co1 N2 86.95(10) . .
O5 Co1 N2 77.50(7) . .
O1 Co1 N2 169.95(7) . .
O13 Co1 N1 85.79(8) . .
O14 Co1 N1 90.92(9) . .
O5 Co1 N1 169.40(8) . .
O1 Co1 N1 77.55(7) . .
N2 Co1 N1 112.48(8) . .
C6 O1 Co1 117.93(16) . .
C6 O2 Sr1 139.35(19) . 2_666
C7 O3 Sr1 178.3(2) . 1_554
C13 O5 Co1 117.89(16) . .
C13 O5 Sr1 94.23(15) . .
Co1 O5 Sr1 147.67(8) . .
C13 O6 Sr1 94.05(16) . .
Sr1 O9 H9A 137(5) . .
Sr1 O9 H9B 107(5) . .
H9A O9 H9B 115(2) . .
Sr1 O9 H9D 102(2) . .
H9A O9 H9D 99(7) . .
H9B O9 H9D 69(7) . .
Sr1 O9B H9A 121(4) . .
Sr1 O9B H9B 92(3) . .
H9A O9B H9B 69(3) . .
Sr1 O9B H9C 113.6(19) . .
H9A O9B H9C 93(5) . .
H9B O9B H9C 154(4) . .
Sr1 O9B H9D 114.9(19) . .
H9A O9B H9D 97(6) . .
H9B O9B H9D 53(5) . .
H9C O9B H9D 115(2) . .
Sr1 O10 H10A 113.3(17) . .
Sr1 O10 H10B 110.1(16) . .
H10A O10 H10B 116.0(18) . .
Sr1 O11 H11A 103(2) . .
Sr1 O11 H11B 103(2) . .
H11A O11 H11B 115(2) . .
Sr1 O11 H11C 92.8(18) . .
H11A O11 H11C 36(7) . .
H11B O11 H11C 151(7) . .
Sr1 O11 H11D 105(4) . .
H11A O11 H11D 123(8) . .
H11B O11 H11D 105(8) . .
H11C O11 H11D 93(5) . .
Sr1 O11B H11A 120(4) . .
Sr1 O11B H11B 99.8(16) . .
H11A O11B H11B 79(3) . .
Sr1 O11B H11C 118(2) . .
H11A O11B H11C 48(9) . .
H11B O11B H11C 125(7) . .
Sr1 O11B H11D 119(2) . .
H11A O11B H11D 116(5) . .
H11B O11B H11D 69(8) . .
H11C O11B H11D 116(2) . .
Sr1 O12 H12A 115(3) . .
Sr1 O12 H12B 111(3) . .
H12A O12 H12B 114.8(19) . .
Co1 O13 H13C 115(2) . .
Co1 O13 H13D 122(2) . .
H13C O13 H13D 115.5(18) . .
Co1 O14 H14C 122(3) . .
Co1 O14 H14D 120(3) . .
H14C O14 H14D 118(2) . .
C5 N1 C1 117.9(2) . .
C5 N1 Co1 129.44(17) . .
C1 N1 Co1 112.07(16) . .
C12 N2 C8 117.4(2) . .
C12 N2 Co1 129.52(17) . .
C8 N2 Co1 113.07(16) . .
N1 C1 C2 122.2(2) . .
N1 C1 C6 115.7(2) . .
C2 C1 C6 122.0(2) . .
C1 C2 C3 119.3(2) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 119.1(2) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 117.8(2) . .
C3 C4 C7 120.8(2) . .
C5 C4 C7 121.5(2) . .
N1 C5 C4 123.7(2) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
O2 C6 O1 126.2(2) . .
O2 C6 C1 117.9(2) . .
O1 C6 C1 115.8(2) . .
O3 C7 O4 124.9(2) . .
O3 C7 C4 117.8(2) . .
O4 C7 C4 117.3(2) . .
N2 C8 C9 122.5(2) . .
N2 C8 C13 114.8(2) . .
C9 C8 C13 122.6(2) . .
C8 C9 C10 119.1(2) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 119.3(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 117.7(2) . .
C10 C11 C14 121.4(2) . .
C12 C11 C14 120.9(2) . .
N2 C12 C11 123.9(2) . .
N2 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
O6 C13 O5 123.5(2) . .
O6 C13 C8 120.0(2) . .
O5 C13 C8 116.6(2) . .
O6 C13 Sr1 62.29(14) . .
O5 C13 Sr1 61.52(13) . .
C8 C13 Sr1 173.19(19) . .
O7 C14 O8 125.5(2) . .
O7 C14 C11 117.3(2) . .
O8 C14 C11 117.2(2) . .
H15A O15 H15B 127.7 . .
H15A O15 H15C 28.2 . .
H15B O15 H15C 143.1 . .
H15A O15 H15D 82.9 . .
H15B O15 H15D 148.5 . .
H15C O15 H15D 61.1 . .
H15A O15B H15C 46.2 . .
H15A O15B H15D 89.9 . .
H15C O15B H15D 98.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O3 2.4768(18) 1_556
Sr1 O11B 2.508(15) .
Sr1 O9B 2.571(7) .
Sr1 O2 2.5775(19) 2_666
Sr1 O9 2.604(7) .
Sr1 O10 2.610(3) .
Sr1 O12 2.619(2) .
Sr1 O11 2.706(19) .
Sr1 O5 2.7071(17) .
Sr1 O6 2.726(2) .
Sr1 C13 3.072(3) .
Sr1 H9B 2.96(6) .
Co1 O13 2.051(2) .
Co1 O14 2.051(2) .
Co1 O5 2.0731(17) .
Co1 O1 2.0806(18) .
Co1 N2 2.151(2) .
Co1 N1 2.155(2) .
O1 C6 1.266(3) .
O2 C6 1.236(3) .
O2 Sr1 2.5775(19) 2_666
O3 C7 1.235(3) .
O3 Sr1 2.4768(18) 1_554
O4 C7 1.263(3) .
O5 C13 1.265(3) .
O6 C13 1.236(3) .
O7 C14 1.227(3) .
O8 C14 1.268(3) .
O9 H9A 0.822(10) .
O9 H9B 0.821(10) .
O9 H9D 1.05(5) .
O9B H9A 1.07(7) .
O9B H9B 1.36(5) .
O9B H9C 0.822(10) .
O9B H9D 0.823(10) .
O10 H10A 0.819(10) .
O10 H10B 0.816(10) .
O11 H11A 0.821(10) .
O11 H11B 0.824(10) .
O11 H11C 1.12(5) .
O11 H11D 0.76(8) .
O11B H11A 0.81(5) .
O11B H11B 1.29(3) .
O11B H11C 0.821(10) .
O11B H11D 0.821(10) .
O12 H12A 0.820(10) .
O12 H12B 0.823(10) .
O13 H13C 0.821(10) .
O13 H13D 0.823(10) .
O14 H14C 0.812(10) .
O14 H14D 0.813(10) .
N1 C5 1.333(3) .
N1 C1 1.346(3) .
N2 C12 1.337(3) .
N2 C8 1.347(3) .
C1 C2 1.374(3) .
C1 C6 1.513(3) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.384(4) .
C3 H3 0.9300 .
C4 C5 1.386(3) .
C4 C7 1.513(3) .
C5 H5 0.9300 .
C8 C9 1.375(4) .
C8 C13 1.512(3) .
C9 C10 1.383(4) .
C9 H9 0.9300 .
C10 C11 1.381(4) .
C10 H10 0.9300 .
C11 C12 1.382(3) .
C11 C14 1.517(3) .
C12 H12 0.9300 .
O15 H15A 0.8200 .
O15 H15B 0.8201 .
O15 H15C 1.3268 .
O15 H15D 1.0805 .
O15B H15A 0.9745 .
O15B H15C 0.8201 .
O15B H15D 0.8201 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O15 0.822(10) 2.03(4) 2.779(12) 152(8) .
O9 H9B O1 0.821(10) 2.33(8) 2.844(8) 121(8) .
O9B H9C O1 0.822(10) 2.250(19) 3.006(10) 153(2) 2_666
O9B H9D O1 0.823(10) 1.942(16) 2.761(7) 173(7) .
O10 H10A O7 0.819(10) 1.977(14) 2.730(3) 153(2) 1_566
O10 H10B O15 0.816(10) 2.45(2) 3.250(14) 167(4) .
O10 H10B O15B 0.816(10) 1.75(2) 2.539(17) 161(4) .
O11 H11A O12 0.821(10) 2.35(3) 2.94(2) 129(4) 1_655
O11 H11B O15 0.824(10) 2.27(3) 2.94(2) 139(3) 2_666
O11B H11C O12 0.821(10) 2.34(3) 2.949(16) 131(4) 1_655
O11B H11D O15B 0.821(10) 2.52(6) 3.25(3) 148(9) 1_655
O11B H11D O10 0.821(10) 2.55(3) 3.187(16) 135(3) 1_655
O12 H12A O4 0.820(10) 1.959(13) 2.769(3) 169(4) 2
O12 H12B O6 0.823(10) 1.971(15) 2.773(3) 164(4) 2_556
O13 H13C O4 0.821(10) 1.922(12) 2.736(3) 171(3) 2
O13 H13D O8 0.823(10) 1.838(11) 2.659(3) 175(3) 2
O14 H14C O4 0.812(10) 1.975(16) 2.767(3) 165(4) 2_655
O14 H14D O8 0.813(10) 1.893(15) 2.693(3) 167(5) 2_655
O15 H15A O15 0.82 1.95 2.64(2) 141.0 2_566
O15 H15A O9 0.82 1.98 2.514(17) 122.2 2_566
O15 H15B O11 0.82 2.17 2.94(2) 156.8 2_666
O15B H15C O9B 0.82 2.03 2.754(19) 147.0 2_566
O15B H15D O8 0.82 2.21 2.837(19) 132.9 1_566
C12 H12 O8 0.93 2.50 2.821(3) 100.2 .
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
O13 Co1 O1 C6 -80.0(2) .
O14 Co1 O1 C6 95.2(2) .
O5 Co1 O1 C6 -171.5(2) .
N2 Co1 O1 C6 -178.9(4) .
N1 Co1 O1 C6 4.7(2) .
O13 Co1 O5 C13 90.9(2) .
O14 Co1 O5 C13 -82.5(2) .
O1 Co1 O5 C13 -175.0(2) .
N2 Co1 O5 C13 3.7(2) .
N1 Co1 O5 C13 164.5(4) .
O13 Co1 O5 Sr1 -81.99(18) .
O14 Co1 O5 Sr1 104.62(19) .
O1 Co1 O5 Sr1 12.10(18) .
N2 Co1 O5 Sr1 -169.23(19) .
N1 Co1 O5 Sr1 -8.4(6) .
O3 Sr1 O5 C13 2.7(2) 1_556
O11B Sr1 O5 C13 90.1(4) .
O9B Sr1 O5 C13 -173.0(3) .
O2 Sr1 O5 C13 131.76(16) 2_666
O9 Sr1 O5 C13 -155.7(4) .
O10 Sr1 O5 C13 -122.20(18) .
O12 Sr1 O5 C13 -73.51(17) .
O11 Sr1 O5 C13 99.0(4) .
O6 Sr1 O5 C13 3.41(16) .
O3 Sr1 O5 Co1 176.41(16) 1_556
O11B Sr1 O5 Co1 -96.2(5) .
O9B Sr1 O5 Co1 0.7(3) .
O2 Sr1 O5 Co1 -54.5(2) 2_666
O9 Sr1 O5 Co1 18.0(4) .
O10 Sr1 O5 Co1 51.5(2) .
O12 Sr1 O5 Co1 100.20(18) .
O11 Sr1 O5 Co1 -87.3(4) .
O6 Sr1 O5 Co1 177.1(2) .
C13 Sr1 O5 Co1 173.7(3) .
O3 Sr1 O6 C13 175.94(19) 1_556
O11B Sr1 O6 C13 -82.7(4) .
O9B Sr1 O6 C13 0.5(4) .
O2 Sr1 O6 C13 -107.69(19) 2_666
O9 Sr1 O6 C13 17.9(4) .
O10 Sr1 O6 C13 107.5(2) .
O12 Sr1 O6 C13 87.25(18) .
O11 Sr1 O6 C13 -73.7(5) .
O5 Sr1 O6 C13 -3.49(16) .
O13 Co1 N1 C5 -83.7(2) .
O14 Co1 N1 C5 89.0(2) .
O5 Co1 N1 C5 -157.7(4) .
O1 Co1 N1 C5 -178.7(2) .
N2 Co1 N1 C5 2.0(3) .
O13 Co1 N1 C1 86.91(18) .
O14 Co1 N1 C1 -100.39(19) .
O5 Co1 N1 C1 12.9(5) .
O1 Co1 N1 C1 -8.16(17) .
N2 Co1 N1 C1 172.53(17) .
O13 Co1 N2 C12 85.5(2) .
O14 Co1 N2 C12 -88.7(2) .
O5 Co1 N2 C12 177.3(2) .
O1 Co1 N2 C12 -175.1(4) .
N1 Co1 N2 C12 1.0(3) .
O13 Co1 N2 C8 -94.89(18) .
O14 Co1 N2 C8 90.9(2) .
O5 Co1 N2 C8 -3.07(18) .
O1 Co1 N2 C8 4.5(6) .
N1 Co1 N2 C8 -179.31(17) .
C5 N1 C1 C2 1.6(4) .
Co1 N1 C1 C2 -170.2(2) .
C5 N1 C1 C6 -177.9(2) .
Co1 N1 C1 C6 10.4(3) .
N1 C1 C2 C3 -1.9(4) .
C6 C1 C2 C3 177.5(3) .
C1 C2 C3 C4 0.4(4) .
C2 C3 C4 C5 1.3(4) .
C2 C3 C4 C7 -179.3(3) .
C1 N1 C5 C4 0.3(4) .
Co1 N1 C5 C4 170.38(19) .
C3 C4 C5 N1 -1.7(4) .
C7 C4 C5 N1 178.9(2) .
Sr1 O2 C6 O1 37.0(5) 2_666
Sr1 O2 C6 C1 -141.3(2) 2_666
Co1 O1 C6 O2 -179.1(2) .
Co1 O1 C6 C1 -0.7(3) .
N1 C1 C6 O2 171.7(3) .
C2 C1 C6 O2 -7.8(4) .
N1 C1 C6 O1 -6.9(4) .
C2 C1 C6 O1 173.7(3) .
Sr1 O3 C7 O4 -117(6) 1_554
Sr1 O3 C7 C4 64(7) 1_554
C3 C4 C7 O3 10.6(4) .
C5 C4 C7 O3 -170.1(3) .
C3 C4 C7 O4 -168.6(3) .
C5 C4 C7 O4 10.8(4) .
C12 N2 C8 C9 0.9(4) .
Co1 N2 C8 C9 -178.8(2) .
C12 N2 C8 C13 -178.0(2) .
Co1 N2 C8 C13 2.3(3) .
N2 C8 C9 C10 -0.5(5) .
C13 C8 C9 C10 178.4(3) .
C8 C9 C10 C11 -0.2(5) .
C9 C10 C11 C12 0.4(4) .
C9 C10 C11 C14 179.8(3) .
C8 N2 C12 C11 -0.7(4) .
Co1 N2 C12 C11 178.9(2) .
C10 C11 C12 N2 0.1(4) .
C14 C11 C12 N2 -179.4(2) .
Sr1 O6 C13 O5 6.7(3) .
Sr1 O6 C13 C8 -172.7(2) .
Co1 O5 C13 O6 177.1(2) .
Sr1 O5 C13 O6 -6.7(3) .
Co1 O5 C13 C8 -3.6(3) .
Sr1 O5 C13 C8 172.6(2) .
Co1 O5 C13 Sr1 -176.20(18) .
N2 C8 C13 O6 -179.9(3) .
C9 C8 C13 O6 1.1(4) .
N2 C8 C13 O5 0.7(4) .
C9 C8 C13 O5 -178.2(3) .
N2 C8 C13 Sr1 72.6(15) .
C9 C8 C13 Sr1 -106.3(14) .
O3 Sr1 C13 O6 -4.11(19) 1_556
O11B Sr1 C13 O6 91.0(4) .
O9B Sr1 C13 O6 -179.5(3) .
O2 Sr1 C13 O6 103.35(19) 2_666
O9 Sr1 C13 O6 -163.7(4) .
O10 Sr1 C13 O6 -102.8(2) .
O12 Sr1 C13 O6 -85.59(18) .
O11 Sr1 C13 O6 100.8(5) .
O5 Sr1 C13 O6 173.7(3) .
O3 Sr1 C13 O5 -177.80(16) 1_556
O11B Sr1 C13 O5 -82.7(4) .
O9B Sr1 C13 O5 6.8(3) .
O2 Sr1 C13 O5 -70.3(2) 2_666
O9 Sr1 C13 O5 22.6(3) .
O10 Sr1 C13 O5 83.5(2) .
O12 Sr1 C13 O5 100.72(17) .
O11 Sr1 C13 O5 -72.8(4) .
O6 Sr1 C13 O5 -173.7(3) .
O3 Sr1 C13 C8 106.9(15) 1_556
O11B Sr1 C13 C8 -158.0(15) .
O9B Sr1 C13 C8 -68.5(15) .
O2 Sr1 C13 C8 -145.7(14) 2_666
O9 Sr1 C13 C8 -52.7(15) .
O10 Sr1 C13 C8 8.2(15) .
O12 Sr1 C13 C8 25.4(15) .
O11 Sr1 C13 C8 -148.2(15) .
O5 Sr1 C13 C8 -75.3(15) .
O6 Sr1 C13 C8 111.0(15) .
C10 C11 C14 O7 -14.2(4) .
C12 C11 C14 O7 165.2(3) .
C10 C11 C14 O8 166.8(3) .
C12 C11 C14 O8 -13.8(4) .
