#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507169.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_4507169
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            'C62 H66 Co3 N4 O26'
_chemical_formula_weight         1459.98
_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                 115.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.568(2)
_cell_length_b                   11.2720(13)
_cell_length_c                   17.955(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3198.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15693
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0905P)²+0.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                3891
_reflns_number_total             5678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301146u_si_004.cif
_cod_data_source_block           xb5706_0m
_cod_original_cell_volume        3197.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4507169
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
O8 O 0.08630(19) 0.1169(3) 0.4859(2) 0.0339(8) Uani 1 1 d .
C21 C 0.1632(3) 0.1424(4) 0.5319(3) 0.0247(10) Uani 1 1 d .
C20 C 0.2113(3) 0.2001(4) 0.4892(3) 0.0292(11) Uani 1 1 d .
C19 C 0.1846(3) 0.1789(5) 0.4049(3) 0.0392(13) Uani 1 1 d .
H19 H 0.1365 0.1334 0.3758 0.047 Uiso 1 1 calc R
C17 C 0.2827(3) 0.2691(4) 0.5311(3) 0.0359(12) Uani 1 1 d .
H17 H 0.3008 0.2840 0.5872 0.043 Uiso 1 1 calc R
O4 O 0.1737(2) 0.8020(3) 0.6143(2) 0.0366(9) Uani 1 1 d .
O5 O 0.0744(2) 0.8657(3) 0.4920(2) 0.0346(8) Uani 1 1 d .
C14 C 0.1466(3) 0.8246(4) 0.5384(3) 0.0286(11) Uani 1 1 d .
C13 C 0.2044(3) 0.7986(4) 0.4990(3) 0.0306(12) Uani 1 1 d .
C10 C 0.1833(4) 0.8335(4) 0.4187(4) 0.0424(14) Uani 1 1 d .
H10 H 0.1317 0.8704 0.3875 0.051 Uiso 1 1 calc R
C12 C 0.2822(3) 0.7437(5) 0.5452(3) 0.0399(13) Uani 1 1 d .
H12 H 0.2968 0.7211 0.5996 0.048 Uiso 1 1 calc R
C11 C 0.3373(4) 0.7229(5) 0.5111(4) 0.0476(15) Uani 1 1 d .
H11 H 0.3884 0.6844 0.5416 0.057 Uiso 1 1 calc R
C9 C 0.2396(4) 0.8132(5) 0.3846(4) 0.0525(17) Uani 1 1 d .
H9 H 0.2257 0.8358 0.3303 0.063 Uiso 1 1 calc R
Co1 Co 0.62181(4) 0.67265(5) 0.19456(4) 0.0251(2) Uani 1 1 d .
Co2 Co 0.5000 0.5000 0.0000 0.0217(2) Uani 1 2 d S
O1W O 0.57968(19) 0.5015(2) 0.13180(19) 0.0247(7) Uani 1 1 d .
O3W O 0.6619(2) 0.8386(3) 0.2536(2) 0.0401(9) Uani 1 1 d D
H3WB H 0.6258 0.8650 0.2665 0.060 Uiso 1 1 calc RD
O1 O 0.5552(2) 0.6326(3) 0.2640(2) 0.0353(9) Uani 1 1 d .
O2W O 0.5147(2) 0.7744(3) 0.1172(2) 0.0377(8) Uani 1 1 d D
H2WB H 0.5028 0.8209 0.1456 0.057 Uiso 1 1 calc RD
O7 O 0.1994(2) 0.1203(3) 0.6071(2) 0.0407(9) Uani 1 1 d .
O2 O 0.5312(3) 0.4397(3) 0.2398(3) 0.0568(13) Uani 1 1 d .
O9 O 0.7271(2) 0.5914(3) 0.2839(2) 0.0451(10) Uani 1 1 d .
O6 O 0.3471(3) 0.3201(3) 0.3651(3) 0.0739(16) Uani 1 1 d .
N1 N 0.8597(3) 0.5724(4) 0.3862(3) 0.0411(11) Uani 1 1 d .
C7 C 0.3934(3) 0.6379(4) 0.3781(3) 0.0375(13) Uani 1 1 d .
C2 C 0.4699(3) 0.5351(4) 0.3166(3) 0.0278(11) Uani 1 1 d .
O3 O 0.3729(3) 0.7484(3) 0.3971(3) 0.0694(15) Uani 1 1 d .
C5 C 0.3586(3) 0.5346(5) 0.3894(3) 0.0409(14) Uani 1 1 d .
H5 H 0.3214 0.5347 0.4136 0.049 Uiso 1 1 calc R
C3 C 0.4365(3) 0.4292(4) 0.3279(3) 0.0347(12) Uani 1 1 d .
H3 H 0.4514 0.3580 0.3116 0.042 Uiso 1 1 calc R
C15 C 0.3010(4) 0.2916(4) 0.4090(4) 0.0445(15) Uani 1 1 d .
C1 C 0.5245(3) 0.5353(4) 0.2705(3) 0.0317(12) Uani 1 1 d .
C4 C 0.3809(3) 0.4299(4) 0.3636(3) 0.0381(13) Uani 1 1 d .
C6 C 0.4486(3) 0.6406(4) 0.3419(3) 0.0344(12) Uani 1 1 d .
H6 H 0.4710 0.7121 0.3347 0.041 Uiso 1 1 calc R
C8 C 0.3161(4) 0.7593(5) 0.4317(4) 0.0455(15) Uani 1 1 d .
C16 C 0.3278(3) 0.3163(4) 0.4913(4) 0.0427(14) Uani 1 1 d .
H16 H 0.3751 0.3635 0.5198 0.051 Uiso 1 1 calc R
C23 C 0.8497(3) 0.6789(5) 0.2726(4) 0.0477(15) Uani 1 1 d .
H23A H 0.8254 0.7574 0.2561 0.057 Uiso 1 1 calc R
H23B H 0.8468 0.6372 0.2242 0.057 Uiso 1 1 calc R
C22 C 0.8044(3) 0.6113(4) 0.3129(3) 0.0350(12) Uani 1 1 d .
O10 O 0.5081(3) -0.0689(4) 0.2328(3) 0.0844(16) Uani 1 1 d .
C18 C 0.2289(4) 0.2249(5) 0.3649(4) 0.0491(15) Uani 1 1 d .
H18 H 0.2108 0.2114 0.3086 0.059 Uiso 1 1 calc R
C25 C 0.9469(4) 0.5987(5) 0.4058(4) 0.0531(16) Uani 1 1 d .
H25A H 0.9769 0.5276 0.4035 0.064 Uiso 1 1 calc R
H25B H 0.9757 0.6336 0.4605 0.064 Uiso 1 1 calc R
C24 C 0.9410(4) 0.6868(5) 0.3393(4) 0.0577(17) Uani 1 1 d .
H24A H 0.9803 0.6658 0.3167 0.069 Uiso 1 1 calc R
H24B H 0.9538 0.7664 0.3618 0.069 Uiso 1 1 calc R
C27 C 0.4688(6) -0.0269(6) 0.2663(6) 0.074(2) Uani 1 1 d .
C26 C 0.8382(4) 0.4945(5) 0.4382(4) 0.0623(19) Uani 1 1 d .
H26A H 0.7779 0.4856 0.4150 0.093 Uiso 1 1 calc R
H26B H 0.8587 0.5279 0.4927 0.093 Uiso 1 1 calc R
H26C H 0.8639 0.4183 0.4414 0.093 Uiso 1 1 calc R
C30 C 0.4292(7) 0.0469(8) 0.3658(7) 0.117(4) Uani 1 1 d .
H30A H 0.4471 0.1245 0.3906 0.141 Uiso 1 1 calc R
H30B H 0.4183 -0.0044 0.4034 0.141 Uiso 1 1 calc R
C28 C 0.3755(6) 0.0163(9) 0.2150(7) 0.120(4) Uani 1 1 d .
H28A H 0.3734 0.0812 0.1786 0.144 Uiso 1 1 calc R
H28B H 0.3402 -0.0479 0.1817 0.144 Uiso 1 1 calc R
C29 C 0.3483(8) 0.0543(12) 0.2742(9) 0.153(5) Uani 1 1 d .
H29A H 0.3028 0.0038 0.2725 0.184 Uiso 1 1 calc R
H29B H 0.3274 0.1351 0.2626 0.184 Uiso 1 1 calc R
N2 N 0.4870(6) -0.0034(5) 0.3400(5) 0.096(3) Uani 1 1 d .
C31 C 0.5713(5) -0.0305(8) 0.4050(6) 0.137(5) Uani 1 1 d .
H31A H 0.5662 -0.0704 0.4498 0.205 Uiso 1 1 calc R
H31B H 0.6025 0.0419 0.4249 0.205 Uiso 1 1 calc R
H31C H 0.6007 -0.0807 0.3830 0.205 Uiso 1 1 calc R
H3WA H 0.7174 0.8462 0.2938 0.205 Uiso 1 1 d RD
H2WA H 0.4664 0.7330 0.0853 0.205 Uiso 1 1 d RD
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
C21 O8 Co2 132.9(3) . 2_545
O7 C21 O8 123.7(4) . .
O7 C21 C20 120.3(4) . .
O8 C21 C20 116.0(4) . .
C17 C20 C19 118.7(4) . .
C17 C20 C21 122.6(5) . .
C19 C20 C21 118.6(4) . .
C18 C19 C20 120.4(5) . .
C16 C17 C20 121.4(5) . .
C14 O4 Co1 131.7(3) . 4_576
C14 O5 Co2 135.5(3) . 2
O4 C14 O5 125.8(4) . .
O4 C14 C13 117.3(4) . .
O5 C14 C13 116.9(4) . .
C10 C13 C12 119.5(4) . .
C10 C13 C14 120.7(5) . .
C12 C13 C14 119.7(5) . .
C13 C10 C9 119.7(5) . .
C11 C12 C13 120.6(5) . .
C8 C11 C12 119.3(5) . .
C8 C9 C10 119.5(5) . .
O4 Co1 O9 94.95(14) 4_675 .
O4 Co1 O1 171.95(14) 4_675 .
O9 Co1 O1 89.16(14) . .
O4 Co1 O3W 94.40(13) 4_675 .
O9 Co1 O3W 90.82(14) . .
O1 Co1 O3W 92.45(13) . .
O4 Co1 O2W 90.25(14) 4_675 .
O9 Co1 O2W 171.19(14) . .
O1 Co1 O2W 86.56(14) . .
O3W Co1 O2W 81.68(14) . .
O4 Co1 O1W 85.10(12) 4_675 .
O9 Co1 O1W 89.74(14) . .
O1 Co1 O1W 88.00(12) . .
O3W Co1 O1W 179.28(13) . .
O2W Co1 O1W 97.80(13) . .
O5 Co2 O5 180.0(2) 2_545 4_675
O5 Co2 O8 93.51(13) 2_545 4_665
O5 Co2 O8 86.49(13) 4_675 4_665
O5 Co2 O8 86.49(13) 2_545 2
O5 Co2 O8 93.51(13) 4_675 2
O8 Co2 O8 180.00(16) 4_665 2
O5 Co2 O1W 86.75(12) 2_545 3_665
O5 Co2 O1W 93.25(12) 4_675 3_665
O8 Co2 O1W 91.11(12) 4_665 3_665
O8 Co2 O1W 88.89(12) 2 3_665
O5 Co2 O1W 93.25(12) 2_545 .
O5 Co2 O1W 86.75(12) 4_675 .
O8 Co2 O1W 88.89(12) 4_665 .
O8 Co2 O1W 91.11(12) 2 .
O1W Co2 O1W 180.00(14) 3_665 .
Co2 O1W Co1 118.77(13) . .
C1 O1 Co1 128.3(3) . .
C22 O9 Co1 133.6(4) . .
C4 O6 C15 125.5(4) . .
C22 N1 C25 114.5(5) . .
C22 N1 C26 123.9(5) . .
C25 N1 C26 121.0(5) . .
C5 C7 O3 123.4(4) . .
C5 C7 C6 122.4(4) . .
O3 C7 C6 114.1(4) . .
C6 C2 C3 120.1(4) . .
C6 C2 C1 120.3(4) . .
C3 C2 C1 119.4(4) . .
C7 O3 C8 120.3(4) . .
C7 C5 C4 117.7(4) . .
C2 C3 C4 119.5(4) . .
C16 C15 C18 121.6(5) . .
C16 C15 O6 123.7(5) . .
C18 C15 O6 114.4(5) . .
O2 C1 O1 126.3(4) . .
O2 C1 C2 116.5(4) . .
O1 C1 C2 117.0(4) . .
O6 C4 C3 113.7(4) . .
O6 C4 C5 124.8(4) . .
C3 C4 C5 121.4(4) . .
C2 C6 C7 118.8(4) . .
C11 C8 C9 121.3(5) . .
C11 C8 O3 121.1(5) . .
C9 C8 O3 117.5(5) . .
C15 C16 C17 118.4(5) . .
C22 C23 C24 104.4(5) . .
O9 C22 N1 123.4(5) . .
O9 C22 C23 127.1(5) . .
N1 C22 C23 109.5(5) . .
C19 C18 C15 119.4(5) . .
N1 C25 C24 103.9(5) . .
C25 C24 C23 105.4(5) . .
O10 C27 N2 133.1(10) . .
O10 C27 C28 120.9(9) . .
N2 C27 C28 106.0(8) . .
N2 C30 C29 97.2(8) . .
C29 C28 C27 105.3(10) . .
C28 C29 C30 108.0(9) . .
C27 N2 C30 123.3(10) . .
C27 N2 C31 120.2(9) . .
C30 N2 C31 116.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 C21 1.271(5) .
O8 Co2 2.106(3) 2_545
C21 O7 1.242(6) .
C21 C20 1.514(6) .
C20 C17 1.385(7) .
C20 C19 1.395(7) .
C19 C18 1.371(7) .
C17 C16 1.384(7) .
O4 C14 1.258(6) .
O4 Co1 2.033(3) 4_576
O5 C14 1.262(6) .
O5 Co2 2.046(3) 2
C14 C13 1.498(6) .
C13 C10 1.381(7) .
C13 C12 1.395(7) .
C10 C9 1.391(7) .
C12 C11 1.373(7) .
C11 C8 1.370(8) .
C9 C8 1.377(8) .
Co1 O4 2.033(3) 4_675
Co1 O9 2.059(4) .
Co1 O1 2.097(3) .
Co1 O3W 2.113(3) .
Co1 O2W 2.121(3) .
Co1 O1W 2.193(3) .
Co2 O5 2.046(3) 2_545
Co2 O5 2.046(3) 4_675
Co2 O8 2.106(3) 4_665
Co2 O8 2.106(3) 2
Co2 O1W 2.160(3) 3_665
Co2 O1W 2.160(3) .
O1 C1 1.251(5) .
O2 C1 1.238(6) .
O9 C22 1.244(6) .
O6 C4 1.379(6) .
O6 C15 1.392(5) .
N1 C22 1.323(6) .
N1 C25 1.445(7) .
N1 C26 1.448(7) .
C7 C5 1.371(7) .
C7 O3 1.380(6) .
C7 C6 1.385(6) .
C2 C6 1.381(6) .
C2 C3 1.383(6) .
C2 C1 1.517(6) .
O3 C8 1.393(5) .
C5 C4 1.385(7) .
C3 C4 1.383(6) .
C15 C16 1.369(8) .
C15 C18 1.386(8) .
C23 C22 1.497(7) .
C23 C24 1.529(8) .
O10 C27 1.195(8) .
C25 C24 1.521(8) .
C27 N2 1.245(10) .
C27 C28 1.566(12) .
C30 N2 1.407(10) .
C30 C29 1.639(14) .
C28 C29 1.411(13) .
N2 C31 1.463(11) .
