#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108466.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_7108466
loop_
_publ_author_name
'Fei-Yan Yi'
'Jian Zhang'
'Hai-Xia Zhang'
'Zhong-Ming Sun'
_publ_section_title
;
 Chiral transformations of achiral porous metal-organic frameworks via a
 stepwise approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10419
_journal_paper_doi               10.1039/c2cc35399g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C84 H79 Co3 N8 O27'
_chemical_formula_weight         1809.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.917(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.728(3)
_cell_length_b                   10.9381(13)
_cell_length_c                   34.326(4)
_cell_measurement_temperature    273(2)
_cell_volume                     9145.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            24568
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                5858
_reflns_number_total             9093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35399g.txt
_cod_data_source_block           2
_cod_original_cell_volume        9145.7(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co1 Co 0.2500 0.2500 0.5000 0.0376(2) Uani 1 2 d S
Co2 Co 0.18321(2) -0.04099(5) 0.502821(14) 0.04327(19) Uani 1 1 d .
N1 N 0.09492(18) -0.3513(4) 0.52635(14) 0.0866(14) Uani 1 1 d .
C31 C 0.1858(6) 0.0598(15) 0.7319(4) 0.207(5) Uiso 1 1 d .
N3 N 0.0437(5) -0.8274(12) 0.5737(4) 0.231(5) Uiso 1 1 d .
C43 C 0.079(2) 0.225(5) 0.8369(18) 0.60(3) Uiso 1 1 d .
C1 C 0.42619(15) 0.0514(4) 0.78453(10) 0.0450(9) Uani 1 1 d .
C2 C 0.46476(17) -0.0400(4) 0.76991(11) 0.0510(10) Uani 1 1 d .
H2A H 0.4858 -0.0839 0.7920 0.061 Uiso 1 1 calc R
H2B H 0.4441 -0.0986 0.7521 0.061 Uiso 1 1 calc R
C3 C 0.39019(16) 0.1137(4) 0.74957(10) 0.0506(10) Uani 1 1 d .
H3A H 0.3674 0.1758 0.7588 0.061 Uiso 1 1 calc R
H3B H 0.4127 0.1522 0.7326 0.061 Uiso 1 1 calc R
C4 C 0.39051(18) -0.0163(4) 0.81011(12) 0.0558(11) Uani 1 1 d .
H4A H 0.3702 -0.0817 0.7951 0.067 Uiso 1 1 calc R
H4B H 0.4132 -0.0510 0.8333 0.067 Uiso 1 1 calc R
C5 C 0.45859(17) 0.1517(4) 0.80951(11) 0.0515(10) Uani 1 1 d .
H5A H 0.4790 0.2006 0.7935 0.062 Uiso 1 1 calc R
H5B H 0.4340 0.2049 0.8209 0.062 Uiso 1 1 calc R
C6 C 0.33051(19) 0.0444(4) 0.69129(11) 0.0583(11) Uani 1 1 d .
C7 C 0.32816(19) 0.1538(4) 0.67316(12) 0.0599(11) Uani 1 1 d .
H7A H 0.3446 0.2217 0.6866 0.072 Uiso 1 1 calc R
C8 C 0.30098(18) 0.1652(4) 0.63414(11) 0.0558(11) Uani 1 1 d .
H8A H 0.3004 0.2406 0.6216 0.067 Uiso 1 1 calc R
C9 C 0.27519(17) 0.0672(4) 0.61399(11) 0.0488(10) Uani 1 1 d .
C10 C 0.2771(3) -0.0424(5) 0.63335(14) 0.092(2) Uani 1 1 d .
H10A H 0.2598 -0.1102 0.6204 0.110 Uiso 1 1 calc R
C11 C 0.3038(3) -0.0539(5) 0.67133(15) 0.108(3) Uani 1 1 d .
H11A H 0.3040 -0.1291 0.6840 0.130 Uiso 1 1 calc R
C12 C 0.24799(16) 0.0790(4) 0.57180(10) 0.0445(9) Uani 1 1 d .
C13 C 0.33002(18) 0.0503(4) 0.85399(12) 0.0598(12) Uani 1 1 d .
C14 C 0.3279(2) -0.0613(4) 0.87128(13) 0.0646(12) Uani 1 1 d .
H14A H 0.3429 -0.1295 0.8610 0.078 Uiso 1 1 calc R
C15 C 0.30304(18) -0.0722(4) 0.90436(12) 0.0577(11) Uani 1 1 d .
H15A H 0.3020 -0.1479 0.9165 0.069 Uiso 1 1 calc R
C16 C 0.27972(17) 0.0290(4) 0.91946(11) 0.0506(10) Uani 1 1 d .
C17 C 0.28299(19) 0.1400(4) 0.90139(14) 0.0648(12) Uani 1 1 d .
H17A H 0.2689 0.2091 0.9118 0.078 Uiso 1 1 calc R
C18 C 0.3068(2) 0.1513(5) 0.86812(15) 0.0738(14) Uani 1 1 d .
H18A H 0.3071 0.2263 0.8554 0.089 Uiso 1 1 calc R
C19 C 0.25179(17) 0.0181(4) 0.95442(11) 0.0494(10) Uani 1 1 d .
C20 C 0.52676(17) 0.1563(4) 0.86924(11) 0.0516(10) Uani 1 1 d .
C21 C 0.5647(2) 0.0897(5) 0.89412(14) 0.0717(14) Uani 1 1 d .
H21A H 0.5679 0.0061 0.8902 0.086 Uiso 1 1 calc R
C22 C 0.59853(19) 0.1465(5) 0.92521(13) 0.0660(13) Uani 1 1 d .
H22A H 0.6250 0.1010 0.9416 0.079 Uiso 1 1 calc R
C23 C 0.59339(16) 0.2684(4) 0.93212(11) 0.0490(10) Uani 1 1 d .
C24 C 0.55509(19) 0.3342(4) 0.90724(13) 0.0642(12) Uani 1 1 d .
H24A H 0.5512 0.4173 0.9118 0.077 Uiso 1 1 calc R
C25 C 0.5218(2) 0.2793(4) 0.87528(13) 0.0685(13) Uani 1 1 d .
H25A H 0.4965 0.3255 0.8582 0.082 Uiso 1 1 calc R
C26 C 0.63143(17) 0.3269(5) 0.96580(12) 0.0549(11) Uani 1 1 d .
C27 C 0.12609(19) -0.2845(5) 0.50746(13) 0.0629(12) Uani 1 1 d .
C28 C 0.1493(2) -0.3392(5) 0.47370(17) 0.0825(15) Uani 1 1 d .
H28A H 0.1714 -0.2793 0.4633 0.124 Uiso 1 1 calc R
H28B H 0.1198 -0.3645 0.4533 0.124 Uiso 1 1 calc R
H28C H 0.1716 -0.4087 0.4830 0.124 Uiso 1 1 calc R
C29 C 0.0817(3) -0.4795(6) 0.5155(2) 0.130(3) Uani 1 1 d .
H29A H 0.1005 -0.5033 0.4944 0.195 Uiso 1 1 calc R
H29B H 0.0428 -0.4877 0.5070 0.195 Uiso 1 1 calc R
H29C H 0.0932 -0.5310 0.5381 0.195 Uiso 1 1 calc R
C30 C 0.0710(3) -0.3004(7) 0.5576(2) 0.114(2) Uani 1 1 d .
H30A H 0.0822 -0.2166 0.5615 0.171 Uiso 1 1 calc R
H30B H 0.0830 -0.3458 0.5814 0.171 Uiso 1 1 calc R
H30C H 0.0317 -0.3045 0.5508 0.171 Uiso 1 1 calc R
N2 N 0.1744(13) -0.091(3) 0.7325(9) 0.504(16) Uiso 1 1 d .
C32 C 0.2149(10) 0.171(3) 0.7502(7) 0.357(11) Uiso 1 1 d .
C35 C 0.0877(8) -0.0492(17) 0.7942(6) 0.270(7) Uiso 1 1 d .
C36 C 0.1300(9) -0.041(2) 0.6939(7) 0.327(10) Uiso 1 1 d .
C37 C 0.1048(7) -0.9008(17) 0.5800(5) 0.278(8) Uiso 1 1 d .
C38 C 0.0240(8) -0.868(2) 0.5317(7) 0.327(10) Uiso 1 1 d .
C39 C 0.0332(18) -0.743(4) 0.6097(13) 0.50(2) Uiso 1 1 d .
C40 C 0.0643(11) -0.803(2) 0.6327(8) 0.346(13) Uiso 1 1 d .
C41 C 0.1503(8) -0.0007(18) 0.8518(6) 0.278(8) Uiso 1 1 d .
O1 O 0.5000 0.0288(4) 0.7500 0.0633(11) Uani 1 2 d S
O2 O 0.35687(14) 0.0200(3) 0.72863(8) 0.0740(10) Uani 1 1 d .
O3 O 0.35405(14) 0.0718(3) 0.82132(9) 0.0754(10) Uani 1 1 d .
O4 O 0.49545(13) 0.0892(3) 0.84026(9) 0.0692(9) Uani 1 1 d .
O5 O 0.25248(12) 0.1784(3) 0.55529(7) 0.0554(7) Uani 1 1 d .
O6 O 0.22212(13) -0.0141(3) 0.55613(8) 0.0586(8) Uani 1 1 d .
O7 O 0.22474(13) 0.1095(3) 0.96315(9) 0.0653(8) Uani 1 1 d .
O8 O 0.25448(13) -0.0765(3) 0.97406(8) 0.0628(8) Uani 1 1 d .
O9 O 0.66505(12) 0.2594(3) 0.98750(9) 0.0632(8) Uani 1 1 d .
O10 O 0.62672(13) 0.4403(3) 0.97055(9) 0.0653(8) Uani 1 1 d .
O11 O 0.13540(13) -0.1743(3) 0.51755(9) 0.0651(8) Uani 1 1 d .
O12 O 0.1434(8) 0.1647(19) 0.6972(6) 0.433(9) Uiso 1 1 d .
O13 O -0.0100(9) -0.7316(17) 0.5683(6) 0.409(9) Uiso 1 1 d .
C42 C 0.2237(10) -0.025(2) 0.7625(7) 0.335(10) Uiso 1 1 d .
N5 N 0.1022(8) 0.0712(19) 0.8266(6) 0.311(7) Uiso 1 1 d .
C44 C 0.0471(16) 0.106(5) 0.7974(12) 0.56(2) Uiso 1 1 d .
O14 O 0.1092(17) 0.184(4) 0.8655(12) 0.64(2) 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
O5 Co1 O5 180.000(1) . 7_556
O5 Co1 O9 92.32(12) . 8_455
O5 Co1 O9 87.68(12) 7_556 8_455
O5 Co1 O9 87.68(12) . 2_656
O5 Co1 O9 92.32(12) 7_556 2_656
O9 Co1 O9 180.00(4) 8_455 2_656
O5 Co1 O8 92.98(11) . 6
O5 Co1 O8 87.02(11) 7_556 6
O9 Co1 O8 89.60(12) 8_455 6
O9 Co1 O8 90.40(12) 2_656 6
O5 Co1 O8 87.02(11) . 4_556
O5 Co1 O8 92.98(11) 7_556 4_556
O9 Co1 O8 90.40(12) 8_455 4_556
O9 Co1 O8 89.60(12) 2_656 4_556
O8 Co1 O8 180.00(14) 6 4_556
O6 Co2 O10 129.55(14) . 8_455
O6 Co2 O7 118.23(14) . 6
O10 Co2 O7 103.07(14) 8_455 6
O6 Co2 O11 95.23(12) . .
O10 Co2 O11 99.08(14) 8_455 .
O7 Co2 O11 107.24(13) 6 .
C27 N1 C30 120.7(5) . .
C27 N1 C29 121.9(6) . .
C30 N1 C29 117.4(5) . .
C32 C31 C42 90.6(15) . .
C32 C31 N2 150.2(19) . .
C42 C31 N2 59.8(13) . .
C32 C31 O12 86.7(13) . .
C42 C31 O12 177.3(17) . .
N2 C31 O12 122.8(16) . .
C38 N3 C39 147(2) . .
C38 N3 O13 87.7(13) . .
C39 N3 O13 59.5(15) . .
C38 N3 C37 96.7(13) . .
C39 N3 C37 116(2) . .
O13 N3 C37 169.6(14) . .
O14 C43 N5 70(4) . .
O14 C43 C44 116(5) . .
N5 C43 C44 49.7(18) . .
C2 C1 C3 110.3(3) . .
C2 C1 C5 110.9(3) . .
C3 C1 C5 107.4(3) . .
C2 C1 C4 109.0(3) . .
C3 C1 C4 110.5(3) . .
C5 C1 C4 108.8(3) . .
O1 C2 C1 106.5(3) . .
O2 C3 C1 106.4(3) . .
O3 C4 C1 106.4(3) . .
O4 C5 C1 105.9(3) . .
C7 C6 O2 125.8(4) . .
C7 C6 C11 119.0(4) . .
O2 C6 C11 115.2(4) . .
C6 C7 C8 119.9(4) . .
C9 C8 C7 121.3(4) . .
C10 C9 C8 117.8(4) . .
C10 C9 C12 121.2(4) . .
C8 C9 C12 121.0(4) . .
C11 C10 C9 121.1(4) . .
C10 C11 C6 121.0(5) . .
O5 C12 O6 125.9(3) . .
O5 C12 C9 117.2(3) . .
O6 C12 C9 116.8(4) . .
C14 C13 C18 121.2(4) . .
C14 C13 O3 124.2(4) . .
C18 C13 O3 114.6(4) . .
C13 C14 C15 119.3(4) . .
C14 C15 C16 120.5(4) . .
C17 C16 C15 118.4(4) . .
C17 C16 C19 120.5(4) . .
C15 C16 C19 121.1(4) . .
C16 C17 C18 121.4(4) . .
C13 C18 C17 119.1(4) . .
O8 C19 O7 121.0(4) . .
O8 C19 C16 121.3(4) . .
O7 C19 C16 117.7(4) . .
O4 C20 C21 114.3(4) . .
O4 C20 C25 125.8(4) . .
C21 C20 C25 119.9(4) . .
C20 C21 C22 120.1(4) . .
C23 C22 C21 120.7(4) . .
C22 C23 C24 118.8(4) . .
C22 C23 C26 119.1(4) . .
C24 C23 C26 122.1(4) . .
C23 C24 C25 121.2(4) . .
C20 C25 C24 119.2(4) . .
O9 C26 O10 124.7(4) . .
O9 C26 C23 117.9(4) . .
O10 C26 C23 117.4(4) . .
O11 C27 N1 119.4(5) . .
O11 C27 C28 121.0(4) . .
N1 C27 C28 119.6(5) . .
C42 N2 C36 133(3) . .
C42 N2 C31 57.3(14) . .
C36 N2 C31 75.9(18) . .
N5 C35 C44 50.2(13) . .
C40 C39 N3 91(3) . .
C40 C39 O13 150(4) . .
N3 C39 O13 62.6(19) . .
C2 O1 C2 115.7(4) . 2_656
C6 O2 C3 118.3(3) . .
C13 O3 C4 119.3(3) . .
C20 O4 C5 119.1(3) . .
C12 O5 Co1 140.3(3) . .
C12 O6 Co2 130.8(3) . .
C19 O7 Co2 102.7(3) . 6_556
C19 O8 Co1 170.7(3) . 4_546
C26 O9 Co1 134.1(3) . 2_656
C26 O10 Co2 123.6(3) . 8_556
C27 O11 Co2 135.6(3) . .
C39 O13 N3 57.9(17) . .
C31 C42 N2 62.8(15) . .
C41 N5 C44 163(3) . .
C41 N5 C35 91.5(15) . .
C44 N5 C35 74(2) . .
C41 N5 O14 88(2) . .
C44 N5 O14 105(3) . .
C35 N5 O14 169.8(19) . .
C41 N5 C43 126(3) . .
C44 N5 C43 69(2) . .
C35 N5 C43 142(3) . .
O14 N5 C43 39(2) . .
N5 C44 C43 61(2) . .
N5 C44 C35 56.2(17) . .
C43 C44 C35 117(3) . .
C43 O14 N5 72(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.044(3) .
Co1 O5 2.044(3) 7_556
Co1 O9 2.073(3) 8_455
Co1 O9 2.073(3) 2_656
Co1 O8 2.108(3) 6
Co1 O8 2.108(3) 4_556
Co2 O6 1.938(3) .
Co2 O10 1.964(3) 8_455
Co2 O7 1.988(3) 6
Co2 O11 1.996(3) .
N1 C27 1.312(6) .
N1 C30 1.423(8) .
N1 C29 1.473(8) .
C31 C32 1.50(3) .
C31 C42 1.58(2) .
C31 N2 1.67(3) .
C31 O12 1.85(2) .
N3 C38 1.51(2) .
N3 C39 1.60(4) .
N3 O13 1.68(2) .
N3 C37 1.692(18) .
C43 O14 1.21(7) .
C43 N5 1.83(6) .
C43 C44 1.95(6) .
C1 C2 1.525(5) .
C1 C3 1.526(5) .
C1 C5 1.531(5) .
C1 C4 1.537(5) .
C2 O1 1.413(4) .
C3 O2 1.429(5) .
C4 O3 1.417(5) .
C5 O4 1.443(5) .
C6 C7 1.345(6) .
C6 O2 1.361(5) .
C6 C11 1.381(6) .
C7 C8 1.397(5) .
C8 C9 1.372(5) .
C9 C10 1.368(6) .
C9 C12 1.493(5) .
C10 C11 1.362(7) .
C12 O5 1.241(5) .
C12 O6 1.271(5) .
C13 C14 1.363(6) .
C13 C18 1.372(6) .
C13 O3 1.377(5) .
C14 C15 1.386(6) .
C15 C16 1.389(6) .
C16 C17 1.372(6) .
C16 C19 1.489(5) .
C17 C18 1.377(6) .
C19 O8 1.230(5) .
C19 O7 1.267(5) .
C20 O4 1.365(5) .
C20 C21 1.366(6) .
C20 C25 1.370(6) .
C21 C22 1.384(6) .
C22 C23 1.364(6) .
C23 C24 1.366(6) .
C23 C26 1.502(6) .
C24 C25 1.389(6) .
C26 O9 1.256(5) .
C26 O10 1.259(5) .
C27 O11 1.264(6) .
C27 C28 1.503(7) .
N2 C42 1.62(3) .
N2 C36 1.66(3) .
C35 N5 1.72(2) .
C35 C44 1.98(5) .
C39 C40 1.20(4) .
C39 O13 1.63(4) .
C41 N5 1.56(2) .
O1 C2 1.413(4) 2_656
O7 Co2 1.988(3) 6_556
O8 Co1 2.108(3) 4_546
O9 Co1 2.073(3) 2_656
O10 Co2 1.964(3) 8_556
N5 C44 1.59(4) .
N5 O14 1.81(4) .
