#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050064.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_7050064
loop_
_publ_author_name
'Graf, Ernest'
'Wais Hosseini, Mir'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: design of coordinating tectons based on
 diazamacrocycles bearing pyridine units and formation of 1D copper
 coordination networks
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              343
_journal_paper_doi               10.1039/b416145a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C37 H52 Cu2 N4 O14'
_chemical_formula_weight         903.91
_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
_cell_angle_alpha                108.692(2)
_cell_angle_beta                 93.096(2)
_cell_angle_gamma                107.264(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6452(2)
_cell_length_b                   11.4949(3)
_cell_length_c                   12.4095(3)
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      2.50
_cell_volume                     1100.27(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53993
_diffrn_reflns_theta_full        36.58
_diffrn_reflns_theta_max         36.58
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.859
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         9964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                7098
_reflns_number_total             9964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416145a.txt
_cod_data_source_block           e14n
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050064
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
C18 C 0.4285(6) 0.9433(6) 0.4942(4) 0.0882(17) Uani 1 1 d . . .
C19 C 0.7066(9) 1.0365(7) 0.4569(6) 0.064(2) Uani 0.50 1 d P . .
C20 C 0.7091(7) 0.9177(6) 0.3969(6) 0.0490(14) Uani 0.50 1 d P . .
C1 C 0.9039(3) 0.7939(2) 0.77835(17) 0.0283(4) Uani 1 1 d . . .
H1 H 0.9115 0.7276 0.8064 0.034 Uiso 1 1 calc R . .
C2 C 0.8642(3) 0.8976(2) 0.85084(17) 0.0296(4) Uani 1 1 d . . .
H2 H 0.8455 0.9016 0.9265 0.036 Uiso 1 1 calc R . .
C3 C 0.8525(3) 0.99388(19) 0.81140(16) 0.0249(4) Uani 1 1 d . . .
C4 C 0.8763(5) 0.9817(3) 0.7001(2) 0.0523(8) Uani 1 1 d . . .
H4 H 0.8669 1.0455 0.6693 0.063 Uiso 1 1 calc R . .
C5 C 0.9146(4) 0.8742(3) 0.6335(2) 0.0483(7) Uani 1 1 d . . .
H5 H 0.9291 0.8658 0.5564 0.058 Uiso 1 1 calc R . .
C6 C 0.8239(3) 1.11256(19) 0.89271(16) 0.0258(4) Uani 1 1 d . . .
C7 C 0.5299(3) 1.0243(2) 0.80342(18) 0.0312(4) Uani 1 1 d . . .
H7A H 0.5692 0.9643 0.7437 0.037 Uiso 1 1 calc R . .
H7B H 0.4823 1.0728 0.7657 0.037 Uiso 1 1 calc R . .
C8 C 0.3958(3) 0.9446(2) 0.84962(18) 0.0313(4) Uani 1 1 d . . .
H8A H 0.3622 1.0026 0.9149 0.038 Uiso 1 1 calc R . .
H8B H 0.2986 0.8930 0.7885 0.038 Uiso 1 1 calc R . .
C9 C 0.3345(3) 0.7560(2) 0.90355(18) 0.0337(5) Uani 1 1 d . . .
H9A H 0.3420 0.6717 0.8540 0.040 Uiso 1 1 calc R . .
H9B H 0.2251 0.7592 0.8795 0.040 Uiso 1 1 calc R . .
C10 C 0.3509(3) 0.7642(2) 1.02855(18) 0.0304(4) Uani 1 1 d . . .
H10A H 0.2686 0.6864 1.0344 0.036 Uiso 1 1 calc R . .
H10B H 0.4612 0.7625 1.0525 0.036 Uiso 1 1 calc R . .
C11 C 1.3054(2) 0.60342(19) 0.57576(16) 0.0237(3) Uani 1 1 d . . .
C12 C 1.4867(3) 0.6617(2) 0.6222(2) 0.0352(5) Uani 1 1 d . . .
H12A H 1.5316 0.7438 0.6087 0.053 Uiso 1 1 calc R . .
H12B H 1.5421 0.6010 0.5830 0.053 Uiso 1 1 calc R . .
H12C H 1.5042 0.6783 0.7052 0.053 Uiso 1 1 calc R . .
C13 C 1.0312(3) 0.5832(2) 0.33271(17) 0.0271(4) Uani 1 1 d . . .
C14 C 1.0474(4) 0.6295(3) 0.2313(2) 0.0495(7) Uani 1 1 d . . .
H14A H 1.1477 0.7048 0.2494 0.074 Uiso 1 1 calc R . .
H14B H 0.9519 0.6545 0.2157 0.074 Uiso 1 1 calc R . .
H14C H 1.0530 0.5592 0.1632 0.074 Uiso 1 1 calc R . .
C15 C 0.6033(10) 0.6707(7) 0.3145(5) 0.0571(17) Uani 0.50 1 d P . .
C16 C 0.5798(9) 0.8077(7) 0.3863(6) 0.0549(17) Uani 0.50 1 d P . .
C17 C 0.4416(9) 0.8237(12) 0.4363(8) 0.093(4) Uani 0.50 1 d P . .
C21 C 0.3203(7) 0.3944(6) 0.0453(6) 0.1090(18) Uani 1 1 d . . .
H21A H 0.3416 0.3724 0.1135 0.163 Uiso 1 1 calc R . .
H21B H 0.2364 0.4368 0.0556 0.163 Uiso 1 1 calc R . .
H21C H 0.4218 0.4536 0.0353 0.163 Uiso 1 1 calc R . .
Cu1 Cu 0.97841(3) 0.60858(2) 0.562389(18) 0.01930(8) Uani 1 1 d . . .
N1 N 0.9318(2) 0.78304(17) 0.67206(14) 0.0232(3) Uani 1 1 d . . .
N2 N 0.6718(2) 1.11788(17) 0.89135(14) 0.0257(3) Uani 1 1 d . . .
O1 O 0.9435(2) 1.20026(16) 0.96039(14) 0.0346(3) Uani 1 1 d . . .
O2 O 0.45895(19) 0.85985(15) 0.88715(13) 0.0296(3) Uani 1 1 d . . .
O3 O 1.21748(18) 0.67364(15) 0.61036(13) 0.0287(3) Uani 1 1 d . . .
O4 O 1.25298(19) 0.48751(16) 0.50558(16) 0.0355(4) Uani 1 1 d . . .
O5 O 0.9565(2) 0.52655(17) 0.68164(14) 0.0350(4) Uani 1 1 d . . .
O6 O 1.0076(2) 0.65844(16) 0.42452(13) 0.0312(3) Uani 1 1 d . . .
O7 O 0.2623(4) 0.2757(4) -0.0565(3) 0.1057(12) Uani 1 1 d . . .
H7 H 0.1603 0.2412 -0.0629 0.159 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'
Cu Cu 0.3201 1.2651 '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
C17 C18 C19 125.2(6) . 2_676 ?
C17 C18 C18 116.0(6) . 2_676 ?
C19 C18 C18 118.9(7) 2_676 2_676 ?
C20 C19 C18 122.3(7) . 2_676 ?
C19 C20 C16 121.0(7) . . ?
N1 C1 C2 123.23(19) . . ?
C3 C2 C1 119.01(18) . . ?
C2 C3 C4 118.26(18) . . ?
C2 C3 C6 119.40(17) . . ?
C4 C3 C6 122.24(19) . . ?
C3 C4 C5 118.8(2) . . ?
N1 C5 C4 123.5(2) . . ?
O1 C6 N2 122.48(18) . . ?
O1 C6 C3 118.20(19) . . ?
N2 C6 C3 119.30(19) . . ?
N2 C7 C8 114.50(17) . . ?
O2 C8 C7 108.00(18) . . ?
O2 C9 C10 111.80(18) . . ?
N2 C10 C9 113.48(18) 2_677 . ?
O3 C11 O4 125.00(19) . . ?
O3 C11 C12 117.63(18) . . ?
O4 C11 C12 117.36(18) . . ?
O5 C13 O6 125.54(19) 2_766 . ?
O5 C13 C14 117.2(2) 2_766 . ?
O6 C13 C14 117.3(2) . . ?
C20 C16 C17 118.3(8) . . ?
C20 C16 C15 115.3(7) . . ?
C17 C16 C15 126.4(7) . . ?
C18 C17 C16 123.3(7) . . ?
O4 Cu1 O3 168.58(6) 2_766 . ?
O4 Cu1 O6 88.46(8) 2_766 . ?
O3 Cu1 O6 89.89(7) . . ?
O4 Cu1 O5 90.43(8) 2_766 . ?
O3 Cu1 O5 88.96(8) . . ?
O6 Cu1 O5 168.61(6) . . ?
O4 Cu1 N1 94.60(6) 2_766 . ?
O3 Cu1 N1 96.82(6) . . ?
O6 Cu1 N1 97.52(6) . . ?
O5 Cu1 N1 93.87(7) . . ?
O4 Cu1 Cu1 83.50(5) 2_766 2_766 ?
O3 Cu1 Cu1 85.11(4) . 2_766 ?
O6 Cu1 Cu1 85.50(5) . 2_766 ?
O5 Cu1 Cu1 83.10(5) . 2_766 ?
N1 Cu1 Cu1 176.40(5) . 2_766 ?
C5 N1 C1 117.21(17) . . ?
C5 N1 Cu1 122.77(14) . . ?
C1 N1 Cu1 119.71(13) . . ?
C6 N2 C7 124.20(17) . . ?
C6 N2 C10 117.69(18) . 2_677 ?
C7 N2 C10 117.36(18) . 2_677 ?
C8 O2 C9 113.52(18) . . ?
C11 O3 Cu1 122.19(13) . . ?
C11 O4 Cu1 124.17(13) . 2_766 ?
C13 O5 Cu1 124.23(14) 2_766 . ?
C13 O6 Cu1 121.60(14) . . ?
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
C18 C17 1.374(14) . ?
C18 C19 1.391(10) 2_676 ?
C18 C18 1.467(12) 2_676 ?
C19 C20 1.337(11) . ?
C19 C18 1.391(10) 2_676 ?
C20 C16 1.380(8) . ?
C1 N1 1.327(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.377(3) . ?
C3 C6 1.511(3) . ?
C4 C5 1.391(3) . ?
C5 N1 1.325(3) . ?
C6 O1 1.239(3) . ?
C6 N2 1.335(3) . ?
C7 N2 1.474(3) . ?
C7 C8 1.514(3) . ?
C8 O2 1.429(3) . ?
C9 O2 1.429(3) . ?
C9 C10 1.520(3) . ?
C10 N2 1.477(2) 2_677 ?
C11 O3 1.261(2) . ?
C11 O4 1.263(2) . ?
C11 C12 1.506(3) . ?
C13 O5 1.254(3) 2_766 ?
C13 O6 1.260(2) . ?
C13 C14 1.514(3) . ?
C15 C16 1.621(11) . ?
C16 C17 1.408(13) . ?
C21 O7 1.460(7) . ?
Cu1 O4 1.9602(16) 2_766 ?
Cu1 O3 1.9621(15) . ?
Cu1 O6 1.9770(16) . ?
Cu1 O5 1.9833(16) . ?
Cu1 N1 2.1970(16) . ?
Cu1 Cu1 2.6279(4) 2_766 ?
N2 C10 1.477(2) 2_677 ?
O4 Cu1 1.9602(16) 2_766 ?
O5 C13 1.254(3) 2_766 ?
