#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204657.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_7204657
loop_
_publ_author_name
'Howard M. Colquhoun'
'Mikhail G. Zolotukhin'
'Lionel G. Sestiaa'
'Fabio Aricó'
'Zhixue Zhu'
'Philip Hodge'
'Abderrazak Ben-Haida'
'David J. Williams'
_publ_section_title
;
 Microfabrication of high-performance aromatic polymers as nanotubes or
 fibrils by in situ ring-opening polymerisation of macrocyclic
 precursors
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1504
_journal_page_last               1506
_journal_paper_doi               10.1039/b303948j
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         'C80 H48 O12 . 2(CH2Cl2)'
_chemical_formula_sum            'C82 H52 Cl4 O12'
_chemical_formula_weight         1371.04
_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
_cell_angle_alpha                77.935(7)
_cell_angle_beta                 88.098(9)
_cell_angle_gamma                71.147(8)
_cell_formula_units_Z            1
_cell_length_a                   9.6992(9)
_cell_length_b                   12.5318(14)
_cell_length_c                   14.6417(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      10.80
_cell_volume                     1645.9(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5058
_diffrn_reflns_theta_max         61.98
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.4378
_exptl_absorpt_correction_type   'empirical (lamina 0 0 1)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plates
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+0.6570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1492
_refine_ls_wR_factor_obs         0.1347
_reflns_number_observed          3852
_reflns_number_total             4731
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303948j.txt
_cod_data_source_block           macrocycle_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.6570P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.6570P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204657
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O -0.3946(2) 1.2456(2) 0.7188(2) 0.0540(6) Uani 1 d . .
C2 C -0.3749(3) 1.1820(2) 0.8093(2) 0.0401(6) Uani 1 d . .
C3 C -0.4407(3) 1.2279(3) 0.8836(2) 0.0476(7) Uani 1 d . .
H3A H -0.5076 1.3020 0.8733 0.057 Uiso 1 calc R .
C4 C -0.4066(3) 1.1632(2) 0.9734(2) 0.0465(7) Uani 1 d . .
H4A H -0.4517 1.1938 1.0236 0.056 Uiso 1 calc R .
C5 C -0.3059(3) 1.0531(2) 0.9897(2) 0.0394(6) Uani 1 d . .
C6 C -0.2411(3) 1.0088(2) 0.9136(2) 0.0449(7) Uani 1 d . .
H6A H -0.1735 0.9350 0.9237 0.054 Uiso 1 calc R .
C7 C -0.2749(3) 1.0721(2) 0.8236(2) 0.0468(7) Uani 1 d . .
H7A H -0.2313 1.0413 0.7732 0.056 Uiso 1 calc R .
C8 C -0.2633(3) 0.9899(2) 1.0878(2) 0.0445(6) Uani 1 d . .
O8 O -0.3015(3) 1.0382(2) 1.1529(2) 0.0691(7) Uani 1 d . .
C9 C -0.1704(3) 0.8663(2) 1.1079(2) 0.0405(6) Uani 1 d . .
C10 C -0.0494(4) 0.8296(3) 1.1686(2) 0.0522(7) Uani 1 d . .
H10A H -0.0236 0.8829 1.1940 0.063 Uiso 1 calc R .
C11 C 0.0326(4) 0.7143(3) 1.1914(2) 0.0589(8) Uani 1 d . .
H11A H 0.1165 0.6908 1.2295 0.071 Uiso 1 calc R .
C12 C -0.0088(4) 0.6342(3) 1.1583(2) 0.0505(7) Uani 1 d . .
H12A H 0.0441 0.5562 1.1766 0.061 Uiso 1 calc R .
C13 C -0.1296(3) 0.6690(2) 1.0976(2) 0.0414(6) Uani 1 d . .
C14 C -0.2082(3) 0.7859(2) 1.0708(2) 0.0382(6) Uani 1 d . .
H14A H -0.2863 0.8102 1.0279 0.046 Uiso 1 calc R .
C15 C -0.1805(4) 0.5815(2) 1.0678(2) 0.0512(7) Uani 1 d . .
O15 O -0.1742(5) 0.4932(2) 1.1239(2) 0.1004(13) Uani 1 d . .
C16 C -0.2418(3) 0.6030(2) 0.9710(2) 0.0409(6) Uani 1 d . .
C17 C -0.3309(4) 0.5411(3) 0.9536(2) 0.0494(7) Uani 1 d . .
H17A H -0.3525 0.4887 1.0023 0.059 Uiso 1 calc R .
C18 C -0.3871(4) 0.5571(3) 0.8646(2) 0.0520(7) Uani 1 d . .
H18A H -0.4476 0.5166 0.8532 0.062 Uiso 1 calc R .
C19 C -0.3530(3) 0.6336(2) 0.7926(2) 0.0407(6) Uani 1 d . .
C20 C -0.2645(3) 0.6952(2) 0.8079(2) 0.0444(6) Uani 1 d . .
H20A H -0.2423 0.7467 0.7588 0.053 Uiso 1 calc R .
C21 C -0.2092(3) 0.6792(2) 0.8973(2) 0.0411(6) Uani 1 d . .
H21A H -0.1490 0.7202 0.9081 0.049 Uiso 1 calc R .
O22 O -0.4023(3) 0.6389(2) 0.70339(15) 0.0526(6) Uani 1 d . .
C23 C -0.4802(3) 0.7427(2) 0.6481(2) 0.0384(6) Uani 1 d . .
C24 C -0.4934(3) 0.7424(2) 0.5538(2) 0.0468(7) Uani 1 d . .
H24A H -0.4448 0.6765 0.5313 0.056 Uiso 1 calc R .
C25 C -0.5780(3) 0.8395(3) 0.4946(2) 0.0460(7) Uani 1 d . .
H25A H -0.5852 0.8398 0.4314 0.055 Uiso 1 calc R .
C26 C -0.6540(3) 0.9385(2) 0.5279(2) 0.0395(6) Uani 1 d . .
C27 C -0.6376(3) 0.9375(2) 0.6218(2) 0.0414(6) Uani 1 d . .
H27A H -0.6859 1.0034 0.6444 0.050 Uiso 1 calc R .
C28 C -0.5506(3) 0.8404(2) 0.6824(2) 0.0407(6) Uani 1 d . .
H28A H -0.5397 0.8409 0.7451 0.049 Uiso 1 calc R .
C29 C -0.7451(3) 1.0406(3) 0.4601(2) 0.0451(7) Uani 1 d . .
O29 O -0.7226(3) 1.0517(2) 0.37649(15) 0.0626(6) Uani 1 d . .
C30 C -0.8683(3) 1.1309(2) 0.4930(2) 0.0403(6) Uani 1 d . .
C31 C -0.9587(3) 1.1029(3) 0.5626(2) 0.0464(7) Uani 1 d . .
H31A H -0.9382 1.0270 0.5952 0.056 Uiso 1 calc R .
C32 C -1.0802(3) 1.1888(3) 0.5835(2) 0.0491(7) Uani 1 d . .
H32A H -1.1407 1.1703 0.6304 0.059 Uiso 1 calc R .
C33 C -1.1117(3) 1.3014(3) 0.5350(2) 0.0477(7) Uani 1 d . .
H33A H -1.1934 1.3583 0.5492 0.057 Uiso 1 calc R .
C34 C -1.0221(3) 1.3302(2) 0.4651(2) 0.0409(6) Uani 1 d . .
C35 C -0.8999(3) 1.2443(2) 0.4452(2) 0.0422(6) Uani 1 d . .
H35A H -0.8384 1.2632 0.3991 0.051 Uiso 1 calc R .
C36 C -1.0457(3) 1.4503(2) 0.4102(2) 0.0452(7) Uani 1 d . .
O36 O -0.9415(3) 1.4832(2) 0.3889(2) 0.0624(6) Uani 1 d . .
C37 C -1.1966(3) 1.5280(2) 0.3792(2) 0.0425(6) Uani 1 d . .
C38 C -1.3124(3) 1.4877(2) 0.3721(2) 0.0494(7) Uani 1 d . .
H38A H -1.2987 1.4091 0.3903 0.059 Uiso 1 calc R .
C39 C -1.4486(4) 1.5632(3) 0.3382(2) 0.0506(7) Uani 1 d . .
H39A H -1.5268 1.5364 0.3346 0.061 Uiso 1 calc R .
C40 C -1.4653(3) 1.6788(2) 0.3099(2) 0.0436(6) Uani 1 d . .
C41 C -1.3527(3) 1.7206(2) 0.3154(2) 0.0485(7) Uani 1 d . .
H41A H -1.3666 1.7990 0.2954 0.058 Uiso 1 calc R .
C42 C -1.2181(3) 1.6457(2) 0.3508(2) 0.0455(6) Uani 1 d . .
H42A H -1.1415 1.6738 0.3557 0.055 Uiso 1 calc R .
C44 C 0.1788(4) 0.7595(3) 0.8269(3) 0.0646(9) Uani 1 d D .
H44A H 0.2186 0.6795 0.8214 0.077 Uiso 1 d R .
H44B H 0.2551 0.7942 0.8127 0.077 Uiso 1 d R .
Cl1 Cl 0.12523(11) 0.76442(10) 0.94089(7) 0.0761(3) Uani 1 d D .
Cl2 Cl 0.0271(2) 0.83419(15) 0.74709(10) 0.0798(4) Uani 0.83 d PD .
Cl2' Cl 0.0775(10) 0.7914(8) 0.7308(7) 0.090(3) Uiso 0.17 d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 O1 C40 117.5(2) . 2_386 ?
C3 C2 O1 122.4(2) . . ?
C3 C2 C7 120.8(3) . . ?
O1 C2 C7 116.5(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C8 119.0(3) . . ?
C6 C5 C8 122.3(3) . . ?
C7 C6 C5 121.4(3) . . ?
C6 C7 C2 118.9(3) . . ?
O8 C8 C5 120.9(3) . . ?
O8 C8 C9 118.8(3) . . ?
C5 C8 C9 120.2(2) . . ?
C14 C9 C10 119.4(3) . . ?
C14 C9 C8 120.6(3) . . ?
C10 C9 C8 119.9(3) . . ?
C11 C10 C9 120.2(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 C15 119.9(3) . . ?
C14 C13 C15 120.5(3) . . ?
C9 C14 C13 120.2(3) . . ?
O15 C15 C13 119.1(3) . . ?
O15 C15 C16 120.6(3) . . ?
C13 C15 C16 120.3(2) . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 C15 122.4(3) . . ?
C17 C16 C15 118.7(3) . . ?
C18 C17 C16 120.3(3) . . ?
C19 C18 C17 119.5(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 O22 121.6(3) . . ?
C18 C19 O22 116.9(3) . . ?
C19 C20 C21 118.9(3) . . ?
C20 C21 C16 121.1(3) . . ?
C23 O22 C19 120.5(2) . . ?
O22 C23 C28 123.6(2) . . ?
O22 C23 C24 115.4(2) . . ?
C28 C23 C24 120.8(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 120.9(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C29 123.2(2) . . ?
C25 C26 C29 118.2(2) . . ?
C28 C27 C26 121.2(2) . . ?
C23 C28 C27 118.9(2) . . ?
O29 C29 C26 120.5(3) . . ?
O29 C29 C30 119.0(3) . . ?
C26 C29 C30 120.5(2) . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 C29 118.0(3) . . ?
C31 C30 C29 122.1(3) . . ?
C30 C31 C32 119.6(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 120.3(3) . . ?
C33 C34 C35 119.1(3) . . ?
C33 C34 C36 124.0(3) . . ?
C35 C34 C36 116.9(3) . . ?
C30 C35 C34 121.0(3) . . ?
O36 C36 C37 120.2(3) . . ?
O36 C36 C34 119.8(3) . . ?
C37 C36 C34 119.9(3) . . ?
C38 C37 C42 119.1(3) . . ?
C38 C37 C36 123.1(3) . . ?
C42 C37 C36 117.6(3) . . ?
C37 C38 C39 120.7(3) . . ?
C40 C39 C38 118.4(3) . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 O1 120.3(3) . 2_386 ?
C39 C40 O1 117.6(3) . 2_386 ?
C40 C41 C42 119.5(3) . . ?
C41 C42 C37 120.2(3) . . ?
Cl2' C44 Cl1 129.2(4) . . ?
Cl1 C44 Cl2 110.1(2) . . ?
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 C2 1.381(3) . ?
O1 C40 1.400(3) 2_386 ?
C2 C3 1.378(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.389(4) . ?
C5 C8 1.488(4) . ?
C6 C7 1.378(4) . ?
C8 O8 1.218(4) . ?
C8 C9 1.491(4) . ?
C9 C14 1.387(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.381(5) . ?
C11 C12 1.372(5) . ?
C12 C13 1.388(4) . ?
C13 C14 1.393(4) . ?
C13 C15 1.484(4) . ?
C15 O15 1.218(4) . ?
C15 C16 1.492(4) . ?
C16 C21 1.385(4) . ?
C16 C17 1.394(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.376(4) . ?
C19 O22 1.388(3) . ?
C20 C21 1.381(4) . ?
O22 C23 1.373(3) . ?
C23 C28 1.382(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.366(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.387(4) . ?
C26 C29 1.483(4) . ?
C27 C28 1.384(4) . ?
C29 O29 1.224(4) . ?
C29 C30 1.501(4) . ?
C30 C35 1.386(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.390(4) . ?
C34 C36 1.500(4) . ?
C36 O36 1.218(4) . ?
C36 C37 1.494(4) . ?
C37 C38 1.388(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.388(4) . ?
C39 C40 1.378(4) . ?
C40 C41 1.367(5) . ?
C40 O1 1.400(3) 2_386 ?
C41 C42 1.380(4) . ?
C44 Cl2' 1.645(10) . ?
C44 Cl1 1.740(4) . ?
C44 Cl2 1.781(4) . ?
