#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507168.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_4507168
loop_
_publ_author_name
'Huang, Wen-Huan'
'Yang, Guo-Ping'
'Chen, Jun'
'Chen, Xin'
'Zhang, Cui-Ping'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Solvent Influence on Sizes of Channels in Three New Co(II) Complexes,
 Exhibiting an Active Replaceable Coordinated Site
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              66
_journal_paper_doi               10.1021/cg301146u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C58 H66 Co3 N4 O26'
_chemical_formula_weight         1411.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 115.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.438
_cell_length_b                   11.119
_cell_length_c                   18.114
_cell_measurement_temperature    296(2)
_cell_volume                     3166.338
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15480
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+6.8270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                4680
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301146u_si_003.cif
_cod_data_source_block           xb5587_0m
_cod_original_cell_volume        3166.3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4507168
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
O7 O 0.07298(18) 0.6350(3) 0.48712(17) 0.0360(7) Uani 1 1 d .
O8 O 0.1693(2) 0.7081(3) 0.60660(19) 0.0421(8) Uani 1 1 d .
C5 C 0.1435(3) 0.6805(4) 0.5325(3) 0.0292(9) Uani 1 1 d .
C6 C 0.2046(3) 0.7054(4) 0.4955(3) 0.0321(9) Uani 1 1 d .
C8 C 0.2808(3) 0.7641(4) 0.5408(3) 0.0425(11) Uani 1 1 d .
H8 H 0.2929 0.7917 0.5932 0.051 Uiso 1 1 calc R
C7 C 0.1866(3) 0.6657(4) 0.4175(3) 0.0436(11) Uani 1 1 d .
H7 H 0.1354 0.6269 0.3866 0.052 Uiso 1 1 calc R
O5 O 0.08492(16) 1.3806(3) 0.48279(17) 0.0354(7) Uani 1 1 d .
C12 C 0.1629(2) 1.3573(4) 0.5265(2) 0.0278(8) Uani 1 1 d .
C11 C 0.2101(3) 1.3031(4) 0.4819(3) 0.0313(9) Uani 1 1 d .
C10 C 0.1815(3) 1.3248(4) 0.3987(3) 0.0412(11) Uani 1 1 d .
H10 H 0.1327 1.3706 0.3713 0.049 Uiso 1 1 calc R
C9 C 0.2241(3) 1.2794(5) 0.3563(3) 0.0486(12) Uani 1 1 d .
H9 H 0.2046 1.2952 0.3006 0.058 Uiso 1 1 calc R
C1 C 0.9583(5) 0.8890(8) 0.4120(5) 0.089(2) Uiso 1 1 d .
H1A H 0.9723 0.8178 0.3903 0.134 Uiso 1 1 calc R
H1B H 0.9750 0.8786 0.4695 0.134 Uiso 1 1 calc R
H1C H 0.9878 0.9566 0.4036 0.134 Uiso 1 1 calc R
C2 C 0.8270(5) 0.9932(7) 0.4152(5) 0.088(2) Uiso 1 1 d .
H2A H 0.7668 1.0002 0.3822 0.132 Uiso 1 1 calc R
H2B H 0.8526 1.0714 0.4236 0.132 Uiso 1 1 calc R
H2C H 0.8373 0.9584 0.4671 0.132 Uiso 1 1 calc R
C3 C 0.8099(6) 0.8883(8) 0.3116(5) 0.091(2) Uiso 1 1 d .
C4 C 0.8561(5) 0.8025(8) 0.2597(5) 0.095(2) Uiso 1 1 d .
H4A H 0.8417 0.8373 0.2069 0.143 Uiso 1 1 calc R
H4B H 0.8349 0.7216 0.2532 0.143 Uiso 1 1 calc R
H4C H 0.9168 0.8020 0.2908 0.143 Uiso 1 1 calc R
C13 C 0.5288(3) 0.9662(4) 0.2687(3) 0.0307(9) Uani 1 1 d .
C14 C 0.4735(2) 0.9652(4) 0.3141(2) 0.0287(8) Uani 1 1 d .
C15 C 0.4553(3) 0.8596(4) 0.3429(3) 0.0334(9) Uani 1 1 d .
H15 H 0.4817 0.7882 0.3400 0.040 Uiso 1 1 calc R
C16 C 0.4357(3) 1.0717(4) 0.3204(3) 0.0360(10) Uani 1 1 d .
H16 H 0.4486 1.1433 0.3017 0.043 Uiso 1 1 calc R
C17 C 0.3784(3) 1.0709(4) 0.3547(3) 0.0391(10) Uani 1 1 d .
C18 C 0.3582(3) 0.9654(4) 0.3828(3) 0.0383(10) Uani 1 1 d .
H18 H 0.3194 0.9651 0.4054 0.046 Uiso 1 1 calc R
C19 C 0.3972(3) 0.8608(4) 0.3765(3) 0.0384(10) Uani 1 1 d .
C20 C 0.3200(3) 0.7401(4) 0.4309(3) 0.0455(12) Uani 1 1 d .
C21 C 0.2445(4) 0.6832(5) 0.3848(3) 0.0533(14) Uani 1 1 d .
H21 H 0.2323 0.6565 0.3322 0.064 Uiso 1 1 calc R
C22 C 0.3393(3) 0.7822(5) 0.5087(3) 0.0489(12) Uani 1 1 d .
H22 H 0.3903 0.8219 0.5389 0.059 Uiso 1 1 calc R
C23 C 0.2959(3) 1.2106(4) 0.3968(3) 0.0429(11) Uani 1 1 d .
C24 C 0.3259(3) 1.1864(4) 0.4795(3) 0.0440(11) Uani 1 1 d .
H24 H 0.3743 1.1395 0.5064 0.053 Uiso 1 1 calc R
C25 C 0.2824(3) 1.2337(4) 0.5217(3) 0.0366(10) Uani 1 1 d .
H25 H 0.3021 1.2184 0.5774 0.044 Uiso 1 1 calc R
C26 C 0.5812(6) 0.5298(9) 0.4003(5) 0.120(3) Uani 1 1 d .
H26A H 0.6052 0.5728 0.3693 0.180 Uiso 1 1 calc R
H26B H 0.6153 0.4602 0.4248 0.180 Uiso 1 1 calc R
H26C H 0.5800 0.5811 0.4424 0.180 Uiso 1 1 calc R
C27 C 0.4432(8) 0.4381(10) 0.3841(8) 0.151(5) Uani 1 1 d .
H27A H 0.3868 0.4205 0.3434 0.227 Uiso 1 1 calc R
H27B H 0.4402 0.4936 0.4233 0.227 Uiso 1 1 calc R
H27C H 0.4701 0.3651 0.4114 0.227 Uiso 1 1 calc R
C28 C 0.3754(6) 0.4746(11) 0.2121(8) 0.157(5) Uani 1 1 d .
H28A H 0.3663 0.3937 0.2251 0.236 Uiso 1 1 calc R
H28B H 0.3679 0.4781 0.1564 0.236 Uiso 1 1 calc R
H28C H 0.3353 0.5273 0.2189 0.236 Uiso 1 1 calc R
C29 C 0.4653(6) 0.5136(6) 0.2690(6) 0.093(2) Uani 1 1 d .
Co1 Co 0.62576(3) 0.82493(5) 0.19296(3) 0.02676(19) Uani 1 1 d .
Co2 Co 0.5000 1.0000 0.0000 0.0231(2) Uani 1 2 d S
N2 N 0.4927(6) 0.4913(6) 0.3448(5) 0.104(2) Uani 1 1 d .
N1 N 0.8668(6) 0.9100(9) 0.3701(6) 0.135(3) Uiso 1 1 d .
O6 O 0.3803(3) 0.7491(3) 0.3995(3) 0.0654(12) Uani 1 1 d .
O3 O 0.3379(3) 1.1796(3) 0.3495(3) 0.0692(13) Uani 1 1 d .
O2 O 0.5316(3) 1.0614(3) 0.2347(2) 0.0573(10) Uani 1 1 d .
O1 O 0.5643(2) 0.8690(3) 0.2663(2) 0.0406(7) Uani 1 1 d .
O10 O 0.5107(3) 0.5630(5) 0.2399(3) 0.0903(16) Uani 1 1 d .
O3W O 0.6642(2) 0.6591(3) 0.2543(2) 0.0415(8) Uani 1 1 d .
H3WB H 0.7068 0.6692 0.2974 0.062 Uiso 1 1 calc R
O9 O 0.7360(2) 0.9056(4) 0.2728(2) 0.0588(10) Uani 1 1 d .
O1W O 0.58271(16) 0.9973(2) 0.12931(16) 0.0270(6) Uani 1 1 d .
O2W O 0.5161(2) 0.7217(3) 0.1218(2) 0.0420(8) Uani 1 1 d .
H2WA H 0.4777 0.7666 0.0922 0.063 Uiso 1 1 calc R
O4 O 0.20050(19) 1.3787(3) 0.60062(18) 0.0441(8) Uani 1 1 d .
H2WB H 0.495(4) 0.683(5) 0.151(4) 0.059(17) Uiso 1 1 d .
H3WA H 0.629(5) 0.623(8) 0.252(5) 0.10(3) 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'
Co Co 0.3494 0.9721 '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
C5 O7 Co2 134.7(3) . 2_545
C5 O8 Co1 133.9(3) . 4_576
O7 C5 O8 126.7(4) . .
O7 C5 C6 117.5(4) . .
O8 C5 C6 115.8(4) . .
C7 C6 C8 119.4(4) . .
C7 C6 C5 120.3(4) . .
C8 C6 C5 120.2(4) . .
C6 C8 C22 120.6(4) . .
C6 C7 C21 120.5(5) . .
C12 O5 Co2 131.9(2) . 2
O4 C12 O5 124.0(3) . .
O4 C12 C11 120.3(3) . .
O5 C12 C11 115.8(3) . .
C25 C11 C10 118.8(4) . .
C25 C11 C12 122.0(4) . .
C10 C11 C12 119.3(4) . .
C9 C10 C11 121.0(4) . .
C23 C9 C10 119.4(4) . .
N1 C3 O9 144.7(10) . .
N1 C3 C4 101.4(8) . .
O9 C3 C4 113.7(7) . .
O2 C13 O1 126.4(4) . .
O2 C13 C14 116.7(4) . .
O1 C13 C14 116.9(4) . .
C15 C14 C16 120.1(3) . .
C15 C14 C13 121.2(4) . .
C16 C14 C13 118.5(4) . .
C14 C15 C19 119.3(4) . .
C14 C16 C17 119.6(4) . .
O3 C17 C18 124.2(4) . .
O3 C17 C16 114.2(4) . .
C18 C17 C16 121.2(4) . .
C19 C18 C17 118.1(4) . .
C18 C19 O6 123.8(4) . .
C18 C19 C15 121.7(4) . .
O6 C19 C15 114.4(4) . .
C21 C20 C22 121.6(4) . .
C21 C20 O6 118.5(5) . .
C22 C20 O6 119.8(5) . .
C20 C21 C7 119.3(5) . .
C20 C22 C8 118.7(5) . .
C9 C23 C24 121.1(4) . .
C9 C23 O3 114.2(4) . .
C24 C23 O3 124.4(4) . .
C23 C24 C25 118.7(4) . .
C11 C25 C24 121.0(4) . .
O10 C29 N2 122.1(9) . .
O10 C29 C28 119.6(9) . .
N2 C29 C28 118.2(9) . .
O9 Co1 O8 94.21(15) . 4_675
O9 Co1 O1 91.78(15) . .
O8 Co1 O1 171.12(13) 4_675 .
O9 Co1 O3W 91.39(15) . .
O8 Co1 O3W 96.16(14) 4_675 .
O1 Co1 O3W 90.24(13) . .
O9 Co1 O2W 172.23(15) . .
O8 Co1 O2W 88.46(14) 4_675 .
O1 Co1 O2W 86.45(14) . .
O3W Co1 O2W 81.06(14) . .
O9 Co1 O1W 89.49(13) . .
O8 Co1 O1W 84.87(11) 4_675 .
O1 Co1 O1W 88.63(11) . .
O3W Co1 O1W 178.59(13) . .
O2W Co1 O1W 98.02(11) . .
O7 Co2 O7 180.00(16) 4_675 2
O7 Co2 O5 93.80(12) 4_675 2_545
O7 Co2 O5 86.20(12) 2 2_545
O7 Co2 O5 86.20(12) 4_675 4_685
O7 Co2 O5 93.80(12) 2 4_685
O5 Co2 O5 180.00(15) 2_545 4_685
O7 Co2 O1W 87.54(11) 4_675 .
O7 Co2 O1W 92.46(11) 2 .
O5 Co2 O1W 90.76(10) 2_545 .
O5 Co2 O1W 89.24(10) 4_685 .
O7 Co2 O1W 92.46(11) 4_675 3_675
O7 Co2 O1W 87.54(11) 2 3_675
O5 Co2 O1W 89.24(10) 2_545 3_675
O5 Co2 O1W 90.76(10) 4_685 3_675
O1W Co2 O1W 180.0 . 3_675
C29 N2 C27 125.6(10) . .
C29 N2 C26 117.9(8) . .
C27 N2 C26 116.4(9) . .
C3 N1 C1 141.2(11) . .
C3 N1 C2 101.9(9) . .
C1 N1 C2 116.9(8) . .
C19 O6 C20 118.8(4) . .
C17 O3 C23 124.4(4) . .
C13 O1 Co1 128.3(3) . .
C3 O9 Co1 142.6(5) . .
Co2 O1W Co1 119.92(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C5 1.252(5) .
O7 Co2 2.045(3) 2_545
O8 C5 1.254(5) .
O8 Co1 2.046(3) 4_576
C5 C6 1.510(5) .
C6 C7 1.381(6) .
C6 C8 1.387(6) .
C8 C22 1.391(6) .
C7 C21 1.388(6) .
O5 C12 1.270(5) .
O5 Co2 2.110(3) 2
C12 O4 1.236(5) .
C12 C11 1.506(5) .
C11 C25 1.384(6) .
C11 C10 1.388(6) .
C10 C9 1.377(6) .
C9 C23 1.376(7) .
C1 N1 1.459(11) .
C2 N1 1.579(11) .
C3 N1 1.121(11) .
C3 O9 1.187(9) .
C3 C4 1.760(11) .
C13 O2 1.237(5) .
C13 O1 1.255(5) .
C13 C14 1.513(5) .
C14 C15 1.377(6) .
C14 C16 1.385(6) .
C15 C19 1.389(5) .
C16 C17 1.386(5) .
C17 O3 1.382(5) .
C17 C18 1.384(6) .
C18 C19 1.377(6) .
C19 O6 1.383(6) .
C20 C21 1.371(8) .
C20 C22 1.381(7) .
C20 O6 1.400(5) .
C23 C24 1.383(7) .
C23 O3 1.391(5) .
C24 C25 1.393(6) .
C26 N2 1.495(11) .
C27 N2 1.461(10) .
C28 C29 1.520(12) .
C29 O10 1.251(9) .
C29 N2 1.268(11) .
Co1 O9 2.045(3) .
Co1 O8 2.046(3) 4_675
Co1 O1 2.094(3) .
Co1 O3W 2.107(3) .
Co1 O2W 2.122(3) .
Co1 O1W 2.195(3) .
Co2 O7 2.045(3) 4_675
Co2 O7 2.045(3) 2
Co2 O5 2.110(3) 2_545
Co2 O5 2.110(3) 4_685
Co2 O1W 2.155(3) .
Co2 O1W 2.155(3) 3_675
