#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/17/7221702.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_7221702
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 H42.86 N2 O6, C8 H5.14 O4'
_chemical_formula_sum            'C36 H48 N2 O10'
_chemical_formula_weight         668.76
_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
_audit_update_record
;
2015-02-11 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                103.242(3)
_cell_angle_beta                 95.682(3)
_cell_angle_gamma                100.938(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7584(5)
_cell_length_b                   10.5829(9)
_cell_length_c                   14.5837(13)
_cell_measurement_reflns_used    1435
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      3.09
_cell_volume                     839.90(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6796
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0509
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                1771
_reflns_number_total             2988
_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 'Triclinic' changed to 'triclinic'
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_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7221702
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
C1 C 0.5077(4) 0.3832(2) 0.93399(17) 0.0215(6) Uani 1 1 d . . .
C2 C 0.3123(4) 0.3912(2) 0.98224(19) 0.0306(6) Uani 1 1 d . . .
H2 H 0.1823 0.3164 0.9700 0.037 Uiso 1 1 calc R . .
C3 C 0.6939(4) 0.4927(2) 0.95207(19) 0.0286(6) Uani 1 1 d . . .
H3 H 0.8277 0.4885 0.9192 0.034 Uiso 1 1 calc R . .
C4 C 0.5107(4) 0.2532(2) 0.86501(18) 0.0238(6) Uani 1 1 d . . .
C5 C 1.3496(4) 0.3155(2) 0.60488(17) 0.0226(6) Uani 1 1 d . . .
C6 C 1.5106(4) 0.3070(2) 0.53909(18) 0.0236(6) Uani 1 1 d . . .
C7 C 1.7024(4) 0.4119(2) 0.54890(19) 0.0306(6) Uani 1 1 d . . .
H7 H 1.8107 0.4078 0.5038 0.037 Uiso 1 1 calc R . .
C8 C 1.7372(5) 0.5241(3) 0.6252(2) 0.0358(7) Uani 1 1 d . . .
H8 H 1.8698 0.5961 0.6318 0.043 Uiso 1 1 calc R . .
C9 C 1.5817(4) 0.5313(2) 0.6905(2) 0.0329(7) Uani 1 1 d . . .
H9 H 1.6074 0.6075 0.7426 0.039 Uiso 1 1 calc R . .
C10 C 1.3858(4) 0.4266(2) 0.68012(19) 0.0299(6) Uani 1 1 d . . .
H10 H 1.2769 0.4316 0.7250 0.036 Uiso 1 1 calc R . .
C11 C 1.0151(4) 0.1991(2) 0.66100(18) 0.0238(6) Uani 1 1 d . . .
H11A H 0.9340 0.2745 0.6730 0.029 Uiso 1 1 calc R . .
H11B H 1.1122 0.1996 0.7211 0.029 Uiso 1 1 calc R . .
C12 C 0.8342(4) 0.0678(2) 0.62217(18) 0.0247(6) Uani 1 1 d . . .
H12A H 0.7223 0.0746 0.5683 0.030 Uiso 1 1 calc R . .
H12B H 0.9184 -0.0036 0.5980 0.030 Uiso 1 1 calc R . .
C13 C 0.4415(4) -0.0333(2) 0.65948(19) 0.0259(6) Uani 1 1 d . . .
H13A H 0.3793 0.0185 0.6179 0.031 Uiso 1 1 calc R . .
H13B H 0.3498 -0.0272 0.7137 0.031 Uiso 1 1 calc R . .
C14 C 0.3881(4) -0.1772(2) 0.60366(18) 0.0258(6) Uani 1 1 d . . .
H14A H 0.4217 -0.2341 0.6463 0.031 Uiso 1 1 calc R . .
H14B H 0.2173 -0.2062 0.5753 0.031 Uiso 1 1 calc R . .
C15 C 0.8258(4) -0.0400(2) 0.75389(18) 0.0270(6) Uani 1 1 d . . .
H15A H 0.9956 0.0076 0.7711 0.032 Uiso 1 1 calc R . .
H15B H 0.8205 -0.1295 0.7130 0.032 Uiso 1 1 calc R . .
C16 C 0.7278(4) -0.0558(2) 0.84369(19) 0.0306(6) Uani 1 1 d . . .
H16A H 0.8508 -0.0755 0.8875 0.037 Uiso 1 1 calc R . .
H16B H 0.6865 0.0282 0.8761 0.037 Uiso 1 1 calc R . .
C17 C 0.3934(5) -0.1628(3) 0.8998(2) 0.0374(7) Uani 1 1 d . . .
H17A H 0.3308 -0.0810 0.9168 0.045 Uiso 1 1 calc R . .
H17B H 0.5009 -0.1671 0.9559 0.045 Uiso 1 1 calc R . .
C18 C 0.1909(5) -0.2828(3) 0.8716(2) 0.0481(8) Uani 1 1 d . . .
H18A H 0.0944 -0.2821 0.8126 0.072 Uiso 1 1 calc R . .
H18B H 0.0909 -0.2811 0.9223 0.072 Uiso 1 1 calc R . .
H18C H 0.2549 -0.3635 0.8616 0.072 Uiso 1 1 calc R . .
N1 N 0.6964(3) 0.0329(2) 0.69806(15) 0.0220(5) Uani 1 1 d D . .
H1A H 0.683(10) 0.105(3) 0.738(3) 0.026 Uiso 0.43(4) 1 d PD A 1
O1 O 0.3514(3) 0.15468(16) 0.85616(13) 0.0320(5) Uani 1 1 d . . .
O2 O 0.6936(3) 0.25600(17) 0.81966(14) 0.0333(5) Uani 1 1 d D . .
H2A H 0.688(9) 0.182(3) 0.780(3) 0.040 Uiso 0.57(4) 1 d PD A 2
O3 O 1.1610(3) 0.20690(15) 0.58776(12) 0.0273(4) Uani 1 1 d . . .
O4 O 0.5363(3) -0.18934(16) 0.52994(12) 0.0290(4) Uani 1 1 d . . .
O5 O 0.5209(3) -0.16082(16) 0.82145(12) 0.0344(5) 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
C3 C1 C2 119.1(2) . .
C3 C1 C4 122.2(2) . .
C2 C1 C4 118.7(2) . .
C3 C2 C1 120.4(2) 2_667 .
C3 C2 H2 119.8 2_667 .
C1 C2 H2 119.8 . .
C1 C3 C2 120.5(2) . 2_667
C1 C3 H3 119.7 . .
C2 C3 H3 119.7 2_667 .
O1 C4 O2 124.6(2) . .
O1 C4 C1 120.6(2) . .
O2 C4 C1 114.8(2) . .
C10 C5 O3 124.8(2) . .
C10 C5 C6 120.2(2) . .
O3 C5 C6 115.1(2) . .
O4 C6 C7 125.4(2) 2_756 .
O4 C6 C5 115.1(2) 2_756 .
C7 C6 C5 119.5(2) . .
C6 C7 C8 120.0(2) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 120.5(2) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.8(2) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C5 C10 C9 120.1(2) . .
C5 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
O3 C11 C12 104.38(19) . .
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 110.7(2) . .
N1 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N1 C13 C14 117.7(2) . .
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 108.42(18) . .
O4 C14 H14A 110.0 . .
C13 C14 H14A 110.0 . .
O4 C14 H14B 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
N1 C15 C16 114.52(19) . .
N1 C15 H15A 108.6 . .
C16 C15 H15A 108.6 . .
N1 C15 H15B 108.6 . .
C16 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
O5 C16 C15 110.1(2) . .
O5 C16 H16A 109.6 . .
C15 C16 H16A 109.6 . .
O5 C16 H16B 109.6 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 108.2 . .
O5 C17 C18 108.2(2) . .
O5 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O5 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 N1 C13 115.00(18) . .
C15 N1 C12 110.51(18) . .
C13 N1 C12 112.05(19) . .
C15 N1 H1A 107(4) . .
C13 N1 H1A 102(4) . .
C12 N1 H1A 110(4) . .
C4 O2 H2A 113(3) . .
C5 O3 C11 117.49(18) . .
C6 O4 C14 118.10(17) 2_756 .
C16 O5 C17 112.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.377(3) .
C1 C2 1.391(3) .
C1 C4 1.511(3) .
C2 C3 1.383(3) 2_667
C2 H2 0.9500 .
C3 C2 1.383(3) 2_667
C3 H3 0.9500 .
C4 O1 1.224(3) .
C4 O2 1.297(3) .
C5 C10 1.378(3) .
C5 O3 1.380(2) .
C5 C6 1.399(3) .
C6 O4 1.372(3) 2_756
C6 C7 1.380(3) .
C7 C8 1.396(4) .
C7 H7 0.9500 .
C8 C9 1.370(3) .
C8 H8 0.9500 .
C9 C10 1.393(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 O3 1.430(3) .
C11 C12 1.520(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N1 1.496(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N1 1.493(3) .
C13 C14 1.510(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O4 1.435(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N1 1.483(3) .
C15 C16 1.507(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O5 1.419(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O5 1.420(3) .
C17 C18 1.498(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N1 H1A 0.87(2) .
O2 H2A 0.85(2) .
O4 C6 1.372(3) 2_756
