#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221700.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_7221700
loop_
_publ_author_name
'Gong, Shuling'
'Guo, Rong'
'Wang, Wei'
'Yang, Weiping'
'Chen, Yuanyin'
_publ_section_title
;
 Exocyclic self-assembly behaviors of carboxylic acid and lariat ether
 macrocyclic hosts: regulation by pendent arm
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09521B
_journal_year                    2015
_chemical_formula_moiety         'C28 H42.80 N2 O4, C8 H5.20 O4'
_chemical_formula_sum            'C36 H48 N2 O8'
_chemical_formula_weight         636.76
_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
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.557(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.850(3)
_cell_length_b                   5.7811(5)
_cell_length_c                   20.098(2)
_cell_measurement_reflns_used    2126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.68
_cell_volume                     3417.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+2.9284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1980
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09521b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3417.4(6)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7221700
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46437(8) 0.0460(4) 0.52234(13) 0.0270(5) Uani 1 1 d . . .
C2 C 0.47474(9) 0.2016(4) 0.47865(15) 0.0390(7) Uani 1 1 d . . .
H2 H 0.4574 0.3394 0.4634 0.047 Uiso 1 1 calc R . .
C3 C 0.48944(9) -0.1566(4) 0.54312(16) 0.0408(7) Uani 1 1 d . . .
H3 H 0.4821 -0.2654 0.5724 0.049 Uiso 1 1 calc R . .
C4 C 0.42755(8) 0.0900(4) 0.54942(14) 0.0292(6) Uani 1 1 d . . .
C5 C 0.30353(8) 0.9588(4) 0.39035(12) 0.0233(5) Uani 1 1 d . . .
C6 C 0.27216(7) 1.1395(4) 0.36214(12) 0.0226(5) Uani 1 1 d . . .
C7 C 0.27704(8) 1.2897(4) 0.31234(13) 0.0288(6) Uani 1 1 d . . .
H7 H 0.2552 1.4083 0.2919 0.035 Uiso 1 1 calc R . .
C8 C 0.31403(9) 1.2669(4) 0.29218(14) 0.0352(6) Uani 1 1 d . . .
H8 H 0.3175 1.3710 0.2581 0.042 Uiso 1 1 calc R . .
C9 C 0.34561(9) 1.0946(4) 0.32128(14) 0.0344(6) Uani 1 1 d . . .
H9 H 0.3711 1.0822 0.3079 0.041 Uiso 1 1 calc R . .
C10 C 0.34036(8) 0.9383(4) 0.37030(13) 0.0288(6) Uani 1 1 d . . .
H10 H 0.3620 0.8182 0.3899 0.035 Uiso 1 1 calc R . .
C11 C 0.32903(7) 0.6513(4) 0.47757(12) 0.0241(5) Uani 1 1 d . . .
H11A H 0.3578 0.7308 0.5064 0.029 Uiso 1 1 calc R . .
H11B H 0.3349 0.5399 0.4447 0.029 Uiso 1 1 calc R . .
C12 C 0.30934(7) 0.5297(4) 0.52596(12) 0.0238(5) Uani 1 1 d . . .
H12A H 0.2986 0.6469 0.5517 0.029 Uiso 1 1 calc R . .
H12B H 0.2828 0.4360 0.4960 0.029 Uiso 1 1 calc R . .
C13 C 0.32274(8) 0.1604(4) 0.59134(13) 0.0248(5) Uani 1 1 d . . .
H13A H 0.3475 0.0468 0.6130 0.030 Uiso 1 1 calc R . .
H13B H 0.3027 0.0989 0.5437 0.030 Uiso 1 1 calc R . .
C14 C 0.29520(8) 0.1718(4) 0.63861(13) 0.0266(5) Uani 1 1 d . . .
H14A H 0.2804 0.0209 0.6382 0.032 Uiso 1 1 calc R . .
H14B H 0.3153 0.2083 0.6889 0.032 Uiso 1 1 calc R . .
C15 C 0.36947(8) 0.5051(4) 0.64646(12) 0.0260(5) Uani 1 1 d . . .
H15A H 0.3482 0.5614 0.6682 0.031 Uiso 1 1 calc R . .
H15B H 0.3837 0.6421 0.6340 0.031 Uiso 1 1 calc R . .
C16 C 0.40634(8) 0.3622(4) 0.70200(14) 0.0350(6) Uani 1 1 d . . .
H16C H 0.3919 0.2327 0.7175 0.042 Uiso 1 1 calc R . .
H16D H 0.4260 0.2947 0.6791 0.042 Uiso 1 1 calc R . .
C17 C 0.43542(12) 0.4962(6) 0.76719(18) 0.0677(10) Uani 1 1 d . . .
H17C H 0.4157 0.5780 0.7876 0.081 Uiso 1 1 calc R . .
H17D H 0.4530 0.6139 0.7530 0.081 Uiso 1 1 calc R . .
C18 C 0.46810(14) 0.3381(7) 0.8244(2) 0.0890(14) Uani 1 1 d . . .
H18D H 0.4508 0.2327 0.8424 0.134 Uiso 1 1 calc R . .
H18E H 0.4886 0.4317 0.8643 0.134 Uiso 1 1 calc R . .
H18F H 0.4860 0.2481 0.8033 0.134 Uiso 1 1 calc R . .
N1 N 0.34319(6) 0.3773(3) 0.57936(10) 0.0214(4) Uani 1 1 d D . .
H1' H 0.3631(16) 0.327(10) 0.564(3) 0.026 Uiso 0.40(4) 1 d PD A 2
O1 O 0.40572(6) 0.2861(3) 0.52747(10) 0.0352(5) Uani 1 1 d D . .
H1 H 0.3843(12) 0.304(8) 0.544(2) 0.042 Uiso 0.60(4) 1 d PD A 1
O2 O 0.41913(6) -0.0464(3) 0.58905(10) 0.0388(5) Uani 1 1 d . . .
O3 O 0.29456(5) 0.8154(3) 0.43782(8) 0.0271(4) Uani 1 1 d . . .
O4 O 0.26154(5) 0.3483(3) 0.61066(9) 0.0265(4) Uani 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'
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
C2 C1 C3 119.3(2) . .
C2 C1 C4 122.2(2) . .
C3 C1 C4 118.4(2) . .
C1 C2 C3 120.1(2) . 5_656
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 5_656 .
C1 C3 C2 120.6(2) . 5_656
C1 C3 H3 119.7 . .
C2 C3 H3 119.7 5_656 .
O2 C4 O1 123.7(2) . .
O2 C4 C1 121.9(2) . .
O1 C4 C1 114.4(2) . .
O3 C5 C10 125.1(2) . .
O3 C5 C6 115.06(19) . .
C10 C5 C6 119.8(2) . .
C7 C6 O4 125.2(2) . 7_566
C7 C6 C5 120.0(2) . .
O4 C6 C5 114.72(19) 7_566 .
C6 C7 C8 119.7(2) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C9 C8 C7 120.5(2) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 120.2(2) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C5 C10 C9 119.7(2) . .
C5 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
O3 C11 C12 104.25(17) . .
O3 C11 H11A 110.9 . .
C12 C11 H11A 110.9 . .
O3 C11 H11B 110.9 . .
C12 C11 H11B 110.9 . .
H11A C11 H11B 108.9 . .
N1 C12 C11 111.98(17) . .
N1 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
N1 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N1 C13 C14 117.48(19) . .
N1 C13 H13A 107.9 . .
C14 C13 H13A 107.9 . .
N1 C13 H13B 107.9 . .
C14 C13 H13B 107.9 . .
H13A C13 H13B 107.2 . .
O4 C14 C13 108.08(18) . .
O4 C14 H14A 110.1 . .
C13 C14 H14A 110.1 . .
O4 C14 H14B 110.1 . .
C13 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
N1 C15 C16 113.91(19) . .
N1 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N1 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 113.9(2) . .
C17 C16 H16C 108.8 . .
C15 C16 H16C 108.8 . .
C17 C16 H16D 108.8 . .
C15 C16 H16D 108.8 . .
H16C C16 H16D 107.7 . .
C16 C17 C18 111.3(3) . .
C16 C17 H17C 109.4 . .
C18 C17 H17C 109.4 . .
C16 C17 H17D 109.4 . .
C18 C17 H17D 109.4 . .
H17C C17 H17D 108.0 . .
C17 C18 H18D 109.5 . .
C17 C18 H18E 109.5 . .
H18D C18 H18E 109.5 . .
C17 C18 H18F 109.5 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
C13 N1 C15 113.93(18) . .
C13 N1 C12 112.27(17) . .
C15 N1 C12 111.22(17) . .
C13 N1 H1' 102(4) . .
C15 N1 H1' 105(4) . .
C12 N1 H1' 112(4) . .
C4 O1 H1 111(3) . .
C5 O3 C11 117.75(17) . .
C6 O4 C14 117.39(17) 7_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(3) .
C1 C3 1.388(3) .
C1 C4 1.492(3) .
C2 C3 1.394(3) 5_656
C2 H2 0.9500 .
C3 C2 1.394(3) 5_656
C3 H3 0.9500 .
C4 O2 1.221(3) .
C4 O1 1.315(3) .
C5 O3 1.374(3) .
C5 C10 1.384(3) .
C5 C6 1.406(3) .
C6 C7 1.378(3) .
C6 O4 1.381(3) 7_566
C7 C8 1.391(3) .
C7 H7 0.9500 .
C8 C9 1.376(4) .
C8 H8 0.9500 .
C9 C10 1.393(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 O3 1.439(3) .
C11 C12 1.517(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N1 1.484(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N1 1.475(3) .
C13 C14 1.522(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O4 1.430(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N1 1.483(3) .
C15 C16 1.517(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.498(4) .
C16 H16C 0.9900 .
C16 H16D 0.9900 .
C17 C18 1.525(5) .
C17 H17C 0.9900 .
C17 H17D 0.9900 .
C18 H18D 0.9800 .
C18 H18E 0.9800 .
C18 H18F 0.9800 .
N1 H1' 0.86(2) .
O1 H1 0.871(19) .
O4 C6 1.381(3) 7_566
