#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200937.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_7200937
loop_
_publ_author_name
'Baudron, Stéphane A.'
'Salazar-Mendoza, Domingo'
'Hosseini, Mir Wais'
_publ_section_title
;
 Combination of primary amide and dipyrrin for the elaboration of
 extended architectures built upon both coordination and hydrogen
 bonding
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1245
_journal_paper_doi               10.1039/b901167f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C42 H38 Cu2 N6 O6, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C48 H50 Cu2 N6 O9'
_chemical_formula_weight         982.05
_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                111.8430(10)
_cell_angle_beta                 102.397(2)
_cell_angle_gamma                104.374(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5360(8)
_cell_length_b                   13.8314(4)
_cell_length_c                   14.2718(4)
_cell_measurement_reflns_used    8214
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.51
_cell_volume                     2258.10(17)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36519
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+1.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                7866
_reflns_number_total             10304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901167f.txt
_cod_data_source_block           compound6
_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_cell_volume        2258.09(16)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7200937
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 0.2578(2) 0.3602(3) 0.6815(2) 0.0318(7) Uani 1 1 d . . .
H1 H 0.2666 0.4353 0.7060 0.038 Uiso 1 1 calc R . .
C2 C 0.1604(3) 0.2719(3) 0.6112(3) 0.0384(8) Uani 1 1 d . . .
H2 H 0.0952 0.2776 0.5814 0.046 Uiso 1 1 calc R . .
C3 C 0.1798(2) 0.1755(3) 0.5950(2) 0.0320(7) Uani 1 1 d . . .
H3 H 0.1301 0.1029 0.5523 0.038 Uiso 1 1 calc R . .
C4 C 0.2904(2) 0.2074(2) 0.6559(2) 0.0243(6) Uani 1 1 d . . .
C5 C 0.3492(2) 0.1369(2) 0.6581(2) 0.0230(6) Uani 1 1 d . . .
C6 C 0.4614(2) 0.1732(2) 0.7090(2) 0.0223(6) Uani 1 1 d . . .
C7 C 0.5273(2) 0.1081(2) 0.7068(2) 0.0265(6) Uani 1 1 d . . .
H7 H 0.5033 0.0304 0.6755 0.032 Uiso 1 1 calc R . .
C8 C 0.6335(2) 0.1804(3) 0.7594(2) 0.0291(6) Uani 1 1 d . . .
H8 H 0.6950 0.1616 0.7694 0.035 Uiso 1 1 calc R . .
C9 C 0.6300(2) 0.2879(2) 0.7949(2) 0.0273(6) Uani 1 1 d . . .
H9 H 0.6910 0.3531 0.8338 0.033 Uiso 1 1 calc R . .
C10 C 0.2887(2) 0.0141(2) 0.5981(2) 0.0237(6) Uani 1 1 d . . .
C11 C 0.3136(2) -0.0521(2) 0.5121(2) 0.0271(6) Uani 1 1 d . . .
H11 H 0.3681 -0.0191 0.4915 0.033 Uiso 1 1 calc R . .
C12 C 0.2578(2) -0.1663(2) 0.4574(2) 0.0285(6) Uani 1 1 d . . .
H12 H 0.2750 -0.2095 0.4001 0.034 Uiso 1 1 calc R . .
C13 C 0.1767(2) -0.2170(2) 0.4870(2) 0.0260(6) Uani 1 1 d . . .
C14 C 0.1501(2) -0.1521(2) 0.5711(2) 0.0279(6) Uani 1 1 d . . .
H14 H 0.0952 -0.1856 0.5910 0.033 Uiso 1 1 calc R . .
C15 C 0.2052(2) -0.0368(2) 0.6259(2) 0.0269(6) Uani 1 1 d . . .
H15 H 0.1861 0.0063 0.6815 0.032 Uiso 1 1 calc R . .
C16 C 0.1177(2) -0.3407(2) 0.4230(2) 0.0301(7) Uani 1 1 d . . .
C17 C 0.4197(3) 0.7067(3) 0.9664(3) 0.0490(9) Uani 1 1 d . . .
H17A H 0.4062 0.7297 0.9107 0.074 Uiso 1 1 calc R . .
H17B H 0.4599 0.7714 1.0343 0.074 Uiso 1 1 calc R . .
H17C H 0.3519 0.6669 0.9687 0.074 Uiso 1 1 calc R . .
C18 C 0.4843(3) 0.6319(3) 0.9439(3) 0.0360(7) Uani 1 1 d . . .
C19 C 0.5837(3) 0.6601(3) 1.0190(3) 0.0381(8) Uani 1 1 d . . .
H19 H 0.6076 0.7247 1.0834 0.046 Uiso 1 1 calc R . .
C20 C 0.6500(3) 0.5968(3) 1.0035(2) 0.0339(7) Uani 1 1 d . . .
C21 C 0.7615(3) 0.6405(3) 1.0855(3) 0.0471(9) Uani 1 1 d . . .
H21A H 0.7707 0.5839 1.1062 0.071 Uiso 1 1 calc R . .
H21B H 0.7693 0.7055 1.1474 0.071 Uiso 1 1 calc R . .
H21C H 0.8154 0.6600 1.0549 0.071 Uiso 1 1 calc R . .
C22 C 0.3907(2) 0.7543(3) 0.7197(2) 0.0341(7) Uani 1 1 d . . .
H22 H 0.3292 0.6971 0.6648 0.041 Uiso 1 1 calc R . .
C23 C 0.3952(3) 0.8628(3) 0.7807(3) 0.0387(8) Uani 1 1 d . . .
H23 H 0.3389 0.8896 0.7731 0.046 Uiso 1 1 calc R . .
C24 C 0.4980(2) 0.9213(3) 0.8531(3) 0.0341(7) Uani 1 1 d . . .
H24 H 0.5247 0.9953 0.9051 0.041 Uiso 1 1 calc R . .
C25 C 0.5567(2) 0.8478(2) 0.8344(2) 0.0265(6) Uani 1 1 d . . .
C26 C 0.6650(2) 0.8707(2) 0.8894(2) 0.0258(6) Uani 1 1 d . . .
C27 C 0.7171(2) 0.7927(2) 0.8715(2) 0.0264(6) Uani 1 1 d . . .
C28 C 0.8274(2) 0.8125(3) 0.9192(2) 0.0312(7) Uani 1 1 d . . .
H28 H 0.8807 0.8811 0.9691 0.037 Uiso 1 1 calc R . .
C29 C 0.8414(3) 0.7127(3) 0.8790(3) 0.0366(7) Uani 1 1 d . . .
H29 H 0.9056 0.6999 0.8965 0.044 Uiso 1 1 calc R . .
C30 C 0.7403(2) 0.6335(3) 0.8064(2) 0.0323(7) Uani 1 1 d . . .
H30 H 0.7271 0.5580 0.7675 0.039 Uiso 1 1 calc R . .
C31 C 0.7309(2) 0.9871(2) 0.9748(2) 0.0270(6) Uani 1 1 d . . .
C32 C 0.7411(2) 1.0772(2) 0.9510(2) 0.0313(7) Uani 1 1 d . . .
H32 H 0.7070 1.0646 0.8814 0.038 Uiso 1 1 calc R . .
C33 C 0.8011(2) 1.1846(2) 1.0293(2) 0.0315(7) Uani 1 1 d . . .
H33 H 0.8069 1.2438 1.0118 0.038 Uiso 1 1 calc R . .
C34 C 0.8529(2) 1.2062(2) 1.1338(2) 0.0265(6) Uani 1 1 d . . .
C35 C 0.8444(2) 1.1163(2) 1.1574(2) 0.0306(7) Uani 1 1 d . . .
H35 H 0.8796 1.1290 1.2267 0.037 Uiso 1 1 calc R . .
C36 C 0.7844(2) 1.0085(2) 1.0794(2) 0.0306(7) Uani 1 1 d . . .
H36 H 0.7796 0.9494 1.0967 0.037 Uiso 1 1 calc R . .
C37 C 0.9179(2) 1.3223(2) 1.2219(2) 0.0310(7) Uani 1 1 d . . .
C38 C 0.2231(3) 0.4106(3) 0.4338(3) 0.0473(9) Uani 1 1 d . . .
H38A H 0.1721 0.4031 0.4705 0.071 Uiso 1 1 calc R . .
H38B H 0.2035 0.3413 0.3712 0.071 Uiso 1 1 calc R . .
H38C H 0.2223 0.4688 0.4127 0.071 Uiso 1 1 calc R . .
C39 C 0.3345(3) 0.4394(3) 0.5072(2) 0.0338(7) Uani 1 1 d . . .
C40 C 0.3884(3) 0.3647(3) 0.4847(2) 0.0359(7) Uani 1 1 d . . .
H40 H 0.3577 0.3016 0.4185 0.043 Uiso 1 1 calc R . .
C41 C 0.4851(3) 0.3783(3) 0.5550(2) 0.0332(7) Uani 1 1 d . . .
C42 C 0.5333(3) 0.2892(3) 0.5263(3) 0.0431(8) Uani 1 1 d . . .
H42A H 0.6087 0.3225 0.5372 0.065 Uiso 1 1 calc R . .
H42B H 0.4957 0.2357 0.4523 0.065 Uiso 1 1 calc R . .
H42C H 0.5265 0.2522 0.5710 0.065 Uiso 1 1 calc R . .
N1 N 0.33625(19) 0.3236(2) 0.70882(19) 0.0257(5) Uani 1 1 d . . .
N2 N 0.52833(18) 0.28587(19) 0.76628(17) 0.0230(5) Uani 1 1 d . . .
N3 N 0.0666(2) -0.3953(2) 0.4683(2) 0.0371(6) Uani 1 1 d . . .
H3A H 0.0313 -0.4662 0.4328 0.045 Uiso 1 1 calc R . .
H3B H 0.0687 -0.3599 0.5330 0.045 Uiso 1 1 calc R . .
N4 N 0.48679(19) 0.7438(2) 0.75116(19) 0.0271(5) Uani 1 1 d . . .
N5 N 0.66459(19) 0.67944(19) 0.79974(18) 0.0253(5) Uani 1 1 d . . .
N6 N 0.9490(2) 1.4012(2) 1.1910(2) 0.0440(7) Uani 1 1 d . . .
H6A H 0.9871 1.4690 1.2382 0.053 Uiso 1 1 calc R . .
H6B H 0.9311 1.3844 1.1237 0.053 Uiso 1 1 calc R . .
O1 O 0.44033(18) 0.54375(18) 0.85348(18) 0.0377(5) Uani 1 1 d . . .
O2 O 0.62441(16) 0.50191(17) 0.92388(16) 0.0330(5) Uani 1 1 d . . .
O3 O 0.1166(2) -0.38826(18) 0.33077(17) 0.0491(7) Uani 1 1 d . . .
O4 O 0.37310(17) 0.53446(17) 0.58910(17) 0.0345(5) Uani 1 1 d . . .
O5 O 0.53859(17) 0.46390(17) 0.64665(16) 0.0331(5) Uani 1 1 d . . .
O6 O 0.94178(19) 1.34272(18) 1.31758(16) 0.0416(6) Uani 1 1 d . . .
Cu1 Cu 0.48389(3) 0.41513(3) 0.81153(3) 0.02626(11) Uani 1 1 d . . .
Cu2 Cu 0.51557(3) 0.60465(3) 0.69748(3) 0.02675(11) Uani 1 1 d . . .
C43 C -0.0161(3) -0.0951(4) 0.2429(4) 0.0624(11) Uani 1 1 d . . .
H43A H -0.0354 -0.1322 0.1655 0.075 Uiso 1 1 calc R . .
H43B H -0.0768 -0.1275 0.2612 0.075 Uiso 1 1 calc R . .
C44 C 0.0801(4) -0.1129(4) 0.2936(4) 0.0628(11) Uani 1 1 d . . .
H44A H 0.0985 -0.0776 0.3710 0.075 Uiso 1 1 calc R . .
H44B H 0.0644 -0.1923 0.2695 0.075 Uiso 1 1 calc R . .
C45 C 0.1894(3) 0.0470(4) 0.2984(4) 0.0720(14) Uani 1 1 d . . .
H45A H 0.2477 0.0780 0.2766 0.086 Uiso 1 1 calc R . .
H45B H 0.2120 0.0861 0.3761 0.086 Uiso 1 1 calc R . .
C46 C 0.0922(4) 0.0640(4) 0.2509(5) 0.0938(19) Uani 1 1 d . . .
H46A H 0.1076 0.1434 0.2760 0.113 Uiso 1 1 calc R . .
H46B H 0.0733 0.0299 0.1735 0.113 Uiso 1 1 calc R . .
O7 O 0.0040(2) 0.0182(3) 0.2771(3) 0.0757(10) Uani 1 1 d . . .
O8 O 0.1697(2) -0.0668(3) 0.2660(2) 0.0679(8) Uani 1 1 d . . .
C47 C -0.0522(3) 0.3993(3) -0.0920(2) 0.0390(8) Uani 1 1 d . . .
H47A H -0.1124 0.3284 -0.1347 0.047 Uiso 1 1 calc R . .
H47B H -0.0047 0.4058 -0.1332 0.047 Uiso 1 1 calc R . .
C48 C 0.0939(3) 0.5086(3) 0.0692(3) 0.0414(8) Uani 1 1 d . . .
H48A H 0.1442 0.5172 0.0311 0.050 Uiso 1 1 calc R . .
H48B H 0.1329 0.5114 0.1363 0.050 Uiso 1 1 calc R . .
O9 O 0.00587(18) 0.40159(19) 0.00510(18) 0.0433(6) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 '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
N1 C1 C2 111.7(3) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 124.0(2) . . ?
N1 C4 C3 108.4(2) . . ?
C5 C4 C3 127.4(3) . . ?
C6 C5 C4 125.1(3) . . ?
C6 C5 C10 117.1(2) . . ?
C4 C5 C10 117.7(2) . . ?
N2 C6 C5 123.2(2) . . ?
N2 C6 C7 108.3(2) . . ?
C5 C6 C7 128.3(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.0(2) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
N2 C9 C8 112.0(3) . . ?
N2 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 C5 120.5(2) . . ?
C11 C10 C5 120.7(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C16 118.0(3) . . ?
C14 C13 C16 122.5(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O3 C16 N3 122.0(3) . . ?
O3 C16 C13 119.7(3) . . ?
N3 C16 C13 118.2(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C19 124.7(3) . . ?
O1 C18 C17 115.4(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C20 123.6(3) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
O2 C20 C19 125.3(3) . . ?
O2 C20 C21 115.2(3) . . ?
C19 C20 C21 119.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 111.2(3) . . ?
N4 C22 H22 124.4 . . ?
C23 C22 H22 124.4 . . ?
C24 C23 C22 106.9(3) . . ?
C24 C23 H23 126.6 . . ?
C22 C23 H23 126.6 . . ?
C23 C24 C25 107.2(3) . . ?
C23 C24 H24 126.4 . . ?
C25 C24 H24 126.4 . . ?
N4 C25 C26 123.7(3) . . ?
N4 C25 C24 108.4(2) . . ?
C26 C25 C24 127.8(3) . . ?
C25 C26 C27 125.3(3) . . ?
C25 C26 C31 117.6(3) . . ?
C27 C26 C31 117.1(2) . . ?
N5 C27 C26 123.8(3) . . ?
N5 C27 C28 108.5(3) . . ?
C26 C27 C28 127.7(3) . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 H28 126.3 . . ?
C27 C28 H28 126.3 . . ?
C28 C29 C30 106.3(3) . . ?
C28 C29 H29 126.8 . . ?
C30 C29 H29 126.8 . . ?
N5 C30 C29 111.8(3) . . ?
N5 C30 H30 124.1 . . ?
C29 C30 H30 124.1 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 C26 120.4(2) . . ?
C36 C31 C26 121.3(3) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C37 122.7(3) . . ?
C35 C34 C37 119.0(3) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O6 C37 N6 122.2(3) . . ?
O6 C37 C34 121.5(3) . . ?
N6 C37 C34 116.2(3) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 C40 124.3(3) . . ?
O4 C39 C38 115.2(3) . . ?
C40 C39 C38 120.5(3) . . ?
C41 C40 C39 124.1(3) . . ?
C41 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
O5 C41 C40 124.4(3) . . ?
O5 C41 C42 115.5(3) . . ?
C40 C41 C42 120.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C4 106.3(2) . . ?
C1 N1 Cu1 126.7(2) . . ?
C4 N1 Cu1 126.78(18) . . ?
C9 N2 C6 106.2(2) . . ?
C9 N2 Cu1 125.97(19) . . ?
C6 N2 Cu1 127.47(18) . . ?
C16 N3 H3A 120.0 . . ?
C16 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C22 N4 C25 106.3(2) . . ?
C22 N4 Cu2 125.6(2) . . ?
C25 N4 Cu2 127.87(19) . . ?
C30 N5 C27 105.8(2) . . ?
C30 N5 Cu2 126.2(2) . . ?
C27 N5 Cu2 127.62(19) . . ?
C37 N6 H6A 120.0 . . ?
C37 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C18 O1 Cu1 126.2(2) . . ?
C20 O2 Cu1 126.2(2) . . ?
C39 O4 Cu2 127.6(2) . . ?
C41 O5 Cu2 126.3(2) . . ?
O1 Cu1 O2 90.93(9) . . ?
O1 Cu1 N2 178.64(9) . . ?
O2 Cu1 N2 89.40(9) . . ?
O1 Cu1 N1 88.94(10) . . ?
O2 Cu1 N1 174.04(9) . . ?
N2 Cu1 N1 90.87(10) . . ?
O4 Cu2 O5 90.38(9) . . ?
O4 Cu2 N5 175.50(9) . . ?
O5 Cu2 N5 89.94(9) . . ?
O4 Cu2 N4 88.52(9) . . ?
O5 Cu2 N4 177.23(9) . . ?
N5 Cu2 N4 91.35(10) . . ?
O7 C43 C44 110.8(3) . . ?
O7 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
O8 C44 C43 110.0(3) . . ?
O8 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
O8 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O8 C45 C46 110.9(4) . . ?
O8 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O8 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
O7 C46 C45 112.2(4) . . ?
O7 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
O7 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C43 O7 C46 108.8(4) . . ?
C45 O8 C44 109.0(3) . . ?
O9 C47 C48 110.8(3) . 2_565 ?
O9 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 2_565 . ?
O9 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 2_565 . ?
H47A C47 H47B 108.1 . . ?
O9 C48 C47 110.8(3) . 2_565 ?
O9 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 2_565 . ?
O9 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 2_565 . ?
H48A C48 H48B 108.1 . . ?
C47 O9 C48 109.0(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
C1 N1 1.331(4) . ?
C1 C2 1.399(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.393(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.400(4) . ?
C5 C10 1.489(4) . ?
C6 N2 1.397(3) . ?
C6 C7 1.415(4) . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.338(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.391(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 C16 1.498(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O3 1.228(3) . ?
C16 N3 1.328(4) . ?
C17 C18 1.504(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.282(4) . ?
C18 C19 1.387(5) . ?
C19 C20 1.397(5) . ?
C19 H19 0.9300 . ?
C20 O2 1.276(3) . ?
C20 C21 1.508(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.344(4) . ?
C22 C23 1.405(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(4) . ?
C24 H24 0.9300 . ?
C25 N4 1.395(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.406(4) . ?
C26 C31 1.494(4) . ?
C27 N5 1.395(4) . ?
C27 C28 1.410(4) . ?
C28 C29 1.364(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9300 . ?
C30 N5 1.337(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.392(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(4) . ?
C34 C37 1.502(4) . ?
C35 C36 1.377(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O6 1.236(3) . ?
C37 N6 1.332(4) . ?
C38 C39 1.498(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O4 1.273(4) . ?
C39 C40 1.390(5) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9300 . ?
C41 O5 1.286(4) . ?
C41 C42 1.501(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Cu1 1.962(2) . ?
N2 Cu1 1.954(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 Cu2 1.962(2) . ?
N5 Cu2 1.961(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
O1 Cu1 1.937(2) . ?
O2 Cu1 1.938(2) . ?
O4 Cu2 1.930(2) . ?
O5 Cu2 1.939(2) . ?
C43 O7 1.390(5) . ?
C43 C44 1.473(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O8 1.428(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O8 1.401(5) . ?
C45 C46 1.460(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O7 1.400(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O9 1.423(4) . ?
C47 C48 1.475(5) 2_565 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O9 1.447(4) . ?
C48 C47 1.475(5) 2_565 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
