#------------------------------------------------------------------------------
#$Date: 2021-04-20 02:50:33 +0300 (Tue, 20 Apr 2021) $
#$Revision: 264321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561943.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_1561943
loop_
_publ_author_name
'Liu, Dongming'
'Song, Bo'
'Wang, Jia'
'Li, Baoxi'
'Wang, Bingnan'
'Li, Mingzhao'
'Qin, Anjun'
'Tang, Ben Zhong'
_publ_section_title
;
 CO2-Involved and Isocyanide-Based Three-Component Polymerization toward
 Functional Heterocyclic Polymers with Self-Assembly and Sensing
 Properties
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.1c00312
_journal_year                    2021
_chemical_formula_moiety         'C38 H36 N4 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C46 H52 N4 O6'
_chemical_formula_weight         756.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.9260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6002(5)
_cell_length_b                   13.9128(3)
_cell_length_c                   15.8199(6)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.66
_cell_volume                     4078.3(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17189
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         2.657
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1520 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.9439.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.044
_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     256
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+3.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             4487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma1c00312_si_003.cif
_cod_data_source_block           191204_ldm353
_cod_database_code               1561943
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33930(6) 0.46335(9) 0.35742(8) 0.0391(3) Uani 1 1 d . . . . .
O2 O 0.21975(6) 0.71669(8) 0.37875(8) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.25748(6) 0.56749(9) 0.36022(8) 0.0257(3) Uani 1 1 d . . . . .
N2 N 0.28763(6) 0.62935(8) 0.51506(8) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.279864 0.671803 0.549831 0.030 Uiso 1 1 calc R . . . .
C1 C 0.31708(8) 0.50456(10) 0.40413(10) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.25346(7) 0.64212(10) 0.41608(10) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.33382(7) 0.55398(9) 0.56473(10) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.34940(7) 0.49001(10) 0.51099(10) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.39458(7) 0.41177(10) 0.55805(10) 0.0237(3) Uani 1 1 d . . . . .
H5 H 0.404234 0.367323 0.520662 0.028 Uiso 1 1 calc R . . . .
C6 C 0.42571(7) 0.39791(9) 0.65897(10) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.41074(7) 0.46536(10) 0.71226(10) 0.0241(3) Uani 1 1 d . . . . .
H7 H 0.432278 0.457650 0.781442 0.029 Uiso 1 1 calc R . . . .
C8 C 0.36545(7) 0.54256(10) 0.66641(10) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.355936 0.587395 0.703631 0.029 Uiso 1 1 calc R . . . .
C9 C 0.46818(7) 0.30917(9) 0.70662(10) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.43349(7) 0.21818(10) 0.65260(10) 0.0261(3) Uani 1 1 d . . . . .
C11 C 0.47193(9) 0.14890(11) 0.63499(11) 0.0349(4) Uani 1 1 d . . . . .
H11 H 0.521089 0.160028 0.655505 0.042 Uiso 1 1 calc R . . . .
C12 C 0.43898(12) 0.06352(12) 0.58761(13) 0.0470(5) Uani 1 1 d . . . . .
H12 H 0.465807 0.016532 0.576246 0.056 Uiso 1 1 calc R . . . .
C13 C 0.36768(12) 0.04665(13) 0.55704(13) 0.0507(5) Uani 1 1 d . . . . .
H13 H 0.345711 -0.012522 0.526285 0.061 Uiso 1 1 calc R . . . .
C14 C 0.32830(10) 0.11593(14) 0.57123(13) 0.0469(5) Uani 1 1 d . . . . .
H14 H 0.278764 0.105060 0.548633 0.056 Uiso 1 1 calc R . . . .
C15 C 0.36071(8) 0.20166(12) 0.61846(11) 0.0346(3) Uani 1 1 d . . . . .
H15 H 0.333098 0.249250 0.627504 0.041 Uiso 1 1 calc R . . . .
C16 C 0.20779(8) 0.57055(11) 0.24840(10) 0.0322(3) Uani 1 1 d . . . . .
C17 C 0.19983(10) 0.46900(12) 0.20603(12) 0.0409(4) Uani 1 1 d . . . . .
H17A H 0.244644 0.450699 0.208777 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.159866 0.468033 0.137425 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.189910 0.423424 0.244854 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.13161(9) 0.59996(16) 0.22238(13) 0.0494(5) Uani 1 1 d . . . . .
H18A H 0.116131 0.559579 0.258932 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.098193 0.591600 0.151482 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.131785 0.667497 0.240092 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.23922(11) 0.63988(13) 0.20592(13) 0.0460(4) Uani 1 1 d . . . . .
H19A H 0.243560 0.703897 0.234303 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.207351 0.643127 0.134206 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.287020 0.617296 0.221887 0.069 Uiso 1 1 calc GR . . . .
O3 O 0.39762(8) 0.70106(11) 0.45028(12) 0.0609(4) Uani 1 1 d . . . . .
C20 C 0.40542(11) 0.78701(14) 0.50332(18) 0.0563(5) Uani 1 1 d . . . . .
H20A H 0.358002 0.808914 0.491517 0.068 Uiso 1 1 calc R . . . .
H20B H 0.426464 0.838578 0.482708 0.068 Uiso 1 1 calc R . . . .
C21 C 0.45472(13) 0.76299(18) 0.60968(18) 0.0668(6) Uani 1 1 d . . . . .
H21A H 0.427015 0.745024 0.641359 0.080 Uiso 1 1 calc R . . . .
H21B H 0.486726 0.817801 0.645822 0.080 Uiso 1 1 calc R . . . .
C22 C 0.49737(13) 0.6789(2) 0.6066(2) 0.0900(10) Uani 1 1 d . . . . .
H22A H 0.490904 0.621863 0.638625 0.108 Uiso 1 1 calc R . . . .
H22B H 0.549411 0.694695 0.639998 0.108 Uiso 1 1 calc R . . . .
C23 C 0.46622(13) 0.66090(19) 0.4961(2) 0.0737(8) Uani 1 1 d . . . . .
H23A H 0.496245 0.692299 0.473376 0.088 Uiso 1 1 calc R . . . .
H23B H 0.463659 0.591182 0.482148 0.088 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C1 N1 C16 120.56(11) . . ?
C2 N1 C1 119.24(11) . . ?
C2 N1 C16 118.53(11) . . ?
C2 N2 H2 117.9 . . ?
C2 N2 C3 124.17(11) . . ?
C3 N2 H2 117.9 . . ?
O1 C1 N1 122.73(13) . . ?
O1 C1 C4 122.10(13) . . ?
N1 C1 C4 115.14(11) . . ?
O2 C2 N1 122.54(13) . . ?
O2 C2 N2 120.08(13) . . ?
N2 C2 N1 117.37(12) . . ?
N2 C3 C4 118.08(12) . . ?
N2 C3 C8 121.64(12) . . ?
C4 C3 C8 120.27(12) . . ?
C3 C4 C1 119.59(12) . . ?
C3 C4 C5 119.84(12) . . ?
C5 C4 C1 120.56(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.92(12) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 118.12(12) . . ?
C5 C6 C9 120.26(12) . . ?
C7 C6 C9 121.40(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.56(12) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.25(12) . . ?
C7 C8 H8 120.4 . . ?
C6 C9 C10 114.50(11) . . ?
C9 C9 C6 123.55(7) 2_656 . ?
C9 C9 C10 121.91(7) 2_656 . ?
C11 C10 C9 121.73(13) . . ?
C11 C10 C15 118.60(14) . . ?
C15 C10 C9 119.67(13) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.50(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.37(18) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.76(16) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.33(17) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.38(16) . . ?
C14 C15 H15 119.8 . . ?
N1 C16 C17 109.54(12) . . ?
N1 C16 C18 109.70(12) . . ?
C18 C16 C17 105.34(14) . . ?
C19 C16 N1 108.78(13) . . ?
C19 C16 C17 111.48(14) . . ?
C19 C16 C18 111.95(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 O3 C20 105.04(18) . . ?
O3 C20 H20A 110.5 . . ?
O3 C20 H20B 110.5 . . ?
O3 C20 C21 106.04(18) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
C20 C21 C22 103.4(2) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.27(19) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
O3 C23 C22 104.71(19) . . ?
O3 C23 H23A 110.8 . . ?
O3 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2124(17) . ?
O2 C2 1.2301(17) . ?
N1 C1 1.4097(18) . ?
N1 C2 1.3948(18) . ?
N1 C16 1.5269(18) . ?
N2 H2 0.8800 . ?
N2 C2 1.3567(18) . ?
N2 C3 1.3808(17) . ?
C1 C4 1.4741(19) . ?
C3 C4 1.3865(18) . ?
C3 C8 1.3963(19) . ?
C4 C5 1.3945(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3910(19) . ?
C6 C7 1.4056(19) . ?
C6 C9 1.4911(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3810(19) . ?
C8 H8 0.9500 . ?
C9 C9 1.354(3) 2_656 ?
C9 C10 1.4954(18) . ?
C10 C11 1.391(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.535(2) . ?
C16 C18 1.532(2) . ?
C16 C19 1.520(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O3 C20 1.420(3) . ?
O3 C23 1.389(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.495(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
