#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206185.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_7206185
loop_
_publ_author_name
'Li, Baiyan'
'Zhou, Xiaojing'
'Zhou, Qi'
'Li, Guanghua'
'Hua, Jia'
'Bi, Ye'
'Li, Yijin'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Design and construction of coordination polymers based on
 2,2′-dinitro-4,4′-biphenyldicarboxylate and
 imidazole-based ligands: The effect of ligand length and metal ions
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4592
_journal_paper_doi               10.1039/c1ce05061c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C39 H31 Cu2.50 N8 O18'
_chemical_formula_sum            'C39 H31 Cu2.5 N8 O18'
_chemical_formula_weight         1058.57
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.597(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6736(4)
_cell_length_b                   28.3206(8)
_cell_length_c                   13.2080(3)
_cell_measurement_reflns_used    7745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.44
_cell_volume                     4184.7(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24473
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5206
_reflns_number_total             7745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05061c.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C39 H31 Cu2.50 N8 O18'
_cod_database_code               7206185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78172(4) 0.020570(13) 2.03783(3) 0.02306(12) Uani 1 1 d . . .
Cu2 Cu 0.63657(4) -0.009724(14) 1.80027(3) 0.02499(12) Uani 1 1 d . . .
Cu3 Cu 0.5000 0.0000 2.0000 0.01971(15) Uani 1 2 d S . .
O1 O 0.6056(2) 0.05843(8) 1.80399(18) 0.0331(6) Uani 1 1 d . . .
O2 O 0.7556(2) 0.07791(8) 1.94719(19) 0.0286(6) Uani 1 1 d . . .
O3 O 0.5774(2) 0.46269(8) 1.7296(2) 0.0367(7) Uani 1 1 d . . .
O4 O 0.5781(2) 0.44321(8) 1.5653(2) 0.0343(7) Uani 1 1 d . . .
O5 O 0.3872(3) 0.17823(11) 1.5790(3) 0.0695(11) Uani 1 1 d . . .
O6 O 0.4154(3) 0.25164(10) 1.6146(2) 0.0582(9) Uani 1 1 d . . .
O7 O 0.5937(4) 0.33460(13) 1.9789(3) 0.0861(13) Uani 1 1 d . . .
O8 O 0.5307(3) 0.26673(11) 1.9152(3) 0.0627(10) Uani 1 1 d . . .
O9 O 0.9798(3) -0.05892(11) 2.1106(3) 0.0746(11) Uani 1 1 d . . .
O10 O 0.8057(2) -0.03486(8) 2.13259(18) 0.0290(6) Uani 1 1 d . . .
O11 O 0.7079(3) -0.39866(9) 2.4479(2) 0.0503(9) Uani 1 1 d . . .
O12 O 0.6676(2) -0.42256(8) 2.28127(18) 0.0287(6) Uani 1 1 d . . .
O13 O 1.1557(3) -0.18962(13) 2.3561(4) 0.0958(14) Uani 1 1 d . . .
O14 O 1.0645(3) -0.25472(10) 2.3123(3) 0.0742(11) Uani 1 1 d . . .
O15 O 0.9685(4) -0.26342(12) 2.5518(3) 0.0917(14) Uani 1 1 d . . .
O16 O 0.9053(4) -0.20114(11) 2.4653(2) 0.0796(13) Uani 1 1 d . . .
O17 O 0.8661(3) -0.00799(10) 1.9047(3) 0.0447(7) Uani 1 1 d D . .
O18 O 0.6398(2) -0.01347(7) 1.95016(17) 0.0193(5) Uani 1 1 d D . .
N1 N 0.4440(3) 0.21071(12) 1.6302(3) 0.0386(8) Uani 1 1 d . . .
N2 N 0.5721(3) 0.30555(13) 1.9082(3) 0.0452(9) Uani 1 1 d . . .
N3 N 1.0663(3) -0.21201(12) 2.3140(3) 0.0478(9) Uani 1 1 d . . .
N4 N 0.9117(3) -0.24350(11) 2.4725(3) 0.0414(9) Uani 1 1 d . . .
N5 N 0.6444(3) -0.00070(10) 1.6537(2) 0.0326(8) Uani 1 1 d . . .
N6 N 0.6569(3) -0.01942(11) 1.4954(2) 0.0378(8) Uani 1 1 d . . .
N7 N 1.1143(3) -0.06133(10) 1.8527(2) 0.0319(8) Uani 1 1 d . . .
N8 N 1.0749(3) -0.10210(12) 1.7049(3) 0.0469(9) Uani 1 1 d . . .
C1 C 0.6338(3) 0.23373(12) 1.7680(3) 0.0310(9) Uani 1 1 d . . .
C2 C 0.5529(3) 0.19906(12) 1.7166(3) 0.0276(8) Uani 1 1 d . . .
C3 C 0.5678(3) 0.15213(12) 1.7461(3) 0.0276(8) Uani 1 1 d . . .
H3 H 0.5131 0.1298 1.7098 0.080 Uiso 1 1 calc . . .
C4 C 0.6635(3) 0.13832(11) 1.8291(3) 0.0258(8) Uani 1 1 d . . .
C5 C 0.7467(4) 0.17186(13) 1.8803(3) 0.0356(10) Uani 1 1 d . . .
H5 H 0.8124 0.1629 1.9354 0.080 Uiso 1 1 calc . . .
C6 C 0.7316(4) 0.21842(13) 1.8492(3) 0.0415(11) Uani 1 1 d . . .
H6 H 0.7888 0.2404 1.8835 0.080 Uiso 1 1 calc . . .
C7 C 0.6760(3) 0.08699(12) 1.8634(3) 0.0246(8) Uani 1 1 d . . .
C8 C 0.6225(3) 0.28537(12) 1.7417(3) 0.0296(9) Uani 1 1 d . . .
C9 C 0.5969(3) 0.31919(12) 1.8086(3) 0.0276(8) Uani 1 1 d . . .
C10 C 0.5883(3) 0.36687(12) 1.7843(3) 0.0273(8) Uani 1 1 d . . .
H10 H 0.5704 0.3885 1.8305 0.080 Uiso 1 1 calc . . .
C11 C 0.6066(3) 0.38210(11) 1.6908(3) 0.0254(8) Uani 1 1 d . . .
C12 C 0.6380(4) 0.34948(13) 1.6250(3) 0.0352(10) Uani 1 1 d . . .
H12 H 0.6526 0.3596 1.5629 0.080 Uiso 1 1 calc . . .
C13 C 0.6476(4) 0.30192(13) 1.6509(3) 0.0375(10) Uani 1 1 d . . .
H13 H 0.6712 0.2807 1.6070 0.080 Uiso 1 1 calc . . .
C14 C 0.5867(3) 0.43386(12) 1.6625(3) 0.0260(8) Uani 1 1 d . . .
C15 C 0.8444(3) -0.20583(11) 2.2484(3) 0.0254(8) Uani 1 1 d . . .
C16 C 0.9565(3) -0.18568(12) 2.2619(3) 0.0285(8) Uani 1 1 d . . .
C17 C 0.9711(3) -0.14046(12) 2.2270(3) 0.0294(9) Uani 1 1 d . . .
H17 H 1.0474 -0.1287 2.2344 0.080 Uiso 1 1 calc . . .
C18 C 0.8714(3) -0.11292(12) 2.1812(3) 0.0249(8) Uani 1 1 d . . .
C19 C 0.7589(3) -0.13144(12) 2.1698(3) 0.0280(8) Uani 1 1 d . . .
H19 H 0.6916 -0.1130 2.1409 0.080 Uiso 1 1 calc . . .
C20 C 0.7457(3) -0.17750(12) 2.2014(3) 0.0292(9) Uani 1 1 d . . .
H20 H 0.6692 -0.1897 2.1908 0.080 Uiso 1 1 calc . . .
C21 C 0.8885(4) -0.06475(12) 2.1389(3) 0.0328(9) Uani 1 1 d . . .
C22 C 0.8185(3) -0.25496(11) 2.2793(3) 0.0260(8) Uani 1 1 d . . .
C23 C 0.8464(3) -0.27258(12) 2.3823(3) 0.0262(8) Uani 1 1 d . . .
C24 C 0.8103(3) -0.31634(12) 2.4062(3) 0.0276(8) Uani 1 1 d . . .
H24 H 0.8292 -0.3264 2.4760 0.080 Uiso 1 1 calc . . .
C25 C 0.7452(3) -0.34556(11) 2.3252(3) 0.0242(8) Uani 1 1 d . . .
C26 C 0.7204(3) -0.32975(12) 2.2215(3) 0.0279(8) Uani 1 1 d . . .
H26 H 0.6800 -0.3494 2.1665 0.080 Uiso 1 1 calc . . .
C27 C 0.7552(3) -0.28513(12) 2.1993(3) 0.0313(9) Uani 1 1 d . . .
H27 H 0.7359 -0.2750 2.1294 0.080 Uiso 1 1 calc . . .
C28 C 0.7048(3) -0.39273(11) 2.3553(3) 0.0247(8) Uani 1 1 d . . .
C29 C 0.6438(4) -0.03529(13) 1.5865(3) 0.0404(11) Uani 1 1 d . . .
H29 H 0.6352 -0.0670 1.6009 0.080 Uiso 1 1 calc . . .
C30 C 0.6591(5) 0.03967(14) 1.6010(3) 0.0488(12) Uani 1 1 d . . .
H30 H 0.6631 0.0701 1.6282 0.080 Uiso 1 1 calc . . .
C31 C 0.6670(4) 0.02847(15) 1.5038(3) 0.0490(12) Uani 1 1 d . . .
H31 H 0.6772 0.0493 1.4526 0.080 Uiso 1 1 calc . . .
C32 C 0.6721(5) -0.04884(15) 1.4080(3) 0.0488(12) Uani 1 1 d . . .
H32A H 0.6292 -0.0346 1.3411 0.080 Uiso 1 1 calc . . .
H32B H 0.6382 -0.0798 1.4116 0.080 Uiso 1 1 calc . . .
C33 C 0.8017(5) -0.05393(18) 1.4129(3) 0.0620(14) Uani 1 1 d . . .
H33A H 0.8365 -0.0227 1.4151 0.080 Uiso 1 1 calc . . .
H33B H 0.8072 -0.0693 1.3488 0.080 Uiso 1 1 calc . . .
C34 C 0.8747(5) -0.08219(17) 1.5081(4) 0.0582(13) Uani 1 1 d . . .
H34A H 0.8689 -0.0670 1.5722 0.080 Uiso 1 1 calc . . .
H34B H 0.8404 -0.1135 1.5056 0.080 Uiso 1 1 calc . . .
C35 C 1.0039(5) -0.0868(2) 1.5129(4) 0.0730(17) Uani 1 1 d . . .
H35A H 1.0089 -0.0991 1.4458 0.080 Uiso 1 1 calc . . .
H35B H 1.0392 -0.0555 1.5213 0.080 Uiso 1 1 calc . . .
C36 C 1.0768(5) -0.1176(2) 1.5990(4) 0.0742(17) Uani 1 1 d . . .
H36A H 1.0468 -0.1496 1.5874 0.080 Uiso 1 1 calc . . .
H36B H 1.1588 -0.1178 1.5958 0.080 Uiso 1 1 calc . . .
C37 C 1.1252(3) -0.06302(13) 1.7558(3) 0.0358(10) Uani 1 1 d . . .
H37 H 1.1630 -0.0400 1.7267 0.080 Uiso 1 1 calc . . .
C38 C 1.0532(4) -0.10158(14) 1.8646(4) 0.0451(11) Uani 1 1 d . . .
H38 H 1.0327 -0.1101 1.9251 0.080 Uiso 1 1 calc . . .
C39 C 1.0280(4) -0.12661(15) 1.7740(4) 0.0577(14) Uani 1 1 d . . .
H39 H 0.9866 -0.1551 1.7606 0.080 Uiso 1 1 calc . . .
H1A H 0.665(4) -0.0411(9) 1.960(4) 0.080 Uiso 1 1 d D . .
H2A H 0.912(4) 0.0091(13) 1.878(3) 0.080 Uiso 1 1 d D . .
H2B H 0.910(4) -0.0295(12) 1.940(3) 0.080 Uiso 1 1 d 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'
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
N7 Cu1 O10 93.12(11) 3_759 . ?
N7 Cu1 O18 161.86(12) 3_759 . ?
O10 Cu1 O18 85.82(10) . . ?
N7 Cu1 O2 85.40(11) 3_759 . ?
O10 Cu1 O2 177.56(10) . . ?
O18 Cu1 O2 94.98(9) . . ?
N7 Cu1 O17 116.15(12) 3_759 . ?
O10 Cu1 O17 100.57(10) . . ?
O18 Cu1 O17 81.78(10) . . ?
O2 Cu1 O17 81.83(10) . . ?
O1 Cu2 O18 88.78(9) . . ?
O1 Cu2 N5 87.59(11) . . ?
O18 Cu2 N5 174.39(12) . . ?
O1 Cu2 O12 174.13(10) . 4 ?
O18 Cu2 O12 97.09(9) . 4 ?
N5 Cu2 O12 86.55(11) . 4 ?
O4 Cu3 O4 180.00(8) 2_648 4_566 ?
O4 Cu3 O18 91.13(10) 2_648 . ?
O4 Cu3 O18 88.87(10) 4_566 . ?
O4 Cu3 O18 88.87(10) 2_648 3_659 ?
O4 Cu3 O18 91.13(10) 4_566 3_659 ?
O18 Cu3 O18 180.000(1) . 3_659 ?
C7 O1 Cu2 123.7(2) . . ?
C7 O2 Cu1 130.3(2) . . ?
C14 O4 Cu3 120.7(2) . 2_658 ?
C21 O10 Cu1 122.6(2) . . ?
C28 O12 Cu2 125.5(2) . 4_556 ?
Cu1 O17 H2A 123(3) . . ?
Cu1 O17 H2B 98(3) . . ?
H2A O17 H2B 107(3) . . ?
Cu3 O18 Cu2 123.15(12) . . ?
Cu3 O18 Cu1 110.25(10) . . ?
Cu2 O18 Cu1 109.49(10) . . ?
Cu3 O18 H1A 115(4) . . ?
Cu2 O18 H1A 96(3) . . ?
Cu1 O18 H1A 100(4) . . ?
O6 N1 O5 123.3(4) . . ?
O6 N1 C2 118.7(3) . . ?
O5 N1 C2 118.0(3) . . ?
O8 N2 O7 123.5(4) . . ?
O8 N2 C9 119.2(4) . . ?
O7 N2 C9 117.2(4) . . ?
O14 N3 O13 122.7(4) . . ?
O14 N3 C16 119.3(4) . . ?
O13 N3 C16 118.0(3) . . ?
O16 N4 O15 122.7(4) . . ?
O16 N4 C23 119.3(3) . . ?
O15 N4 C23 118.1(3) . . ?
C29 N5 C30 104.7(3) . . ?
C29 N5 Cu2 124.7(3) . . ?
C30 N5 Cu2 130.5(3) . . ?
C29 N6 C31 106.9(3) . . ?
C29 N6 C32 125.9(3) . . ?
C31 N6 C32 126.8(3) . . ?
C37 N7 C38 106.0(3) . . ?
C37 N7 Cu1 121.4(3) . 3_759 ?
C38 N7 Cu1 129.1(3) . 3_759 ?
C37 N8 C39 106.5(4) . . ?
C37 N8 C36 126.8(4) . . ?
C39 N8 C36 126.6(4) . . ?
C6 C1 C2 116.6(3) . . ?
C6 C1 C8 118.7(3) . . ?
C2 C1 C8 124.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 N1 116.2(3) . . ?
C1 C2 N1 122.0(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C7 119.7(3) . . ?
C5 C4 C7 121.1(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
O2 C7 O1 127.5(3) . . ?
O2 C7 C4 116.4(3) . . ?
O1 C7 C4 116.1(3) . . ?
C9 C8 C13 116.8(3) . . ?
C9 C8 C1 123.0(3) . . ?
C13 C8 C1 120.0(3) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 N2 116.3(3) . . ?
C8 C9 N2 121.2(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 C14 118.1(3) . . ?
C12 C11 C14 122.7(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O3 C14 O4 125.7(3) . . ?
O3 C14 C11 120.2(3) . . ?
O4 C14 C11 114.1(3) . . ?
C16 C15 C20 116.6(3) . . ?
C16 C15 C22 126.8(3) . . ?
C20 C15 C22 116.6(3) . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 N3 116.7(3) . . ?
C15 C16 N3 120.9(3) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 C21 121.6(3) . . ?
C17 C18 C21 119.1(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O9 C21 O10 126.6(3) . . ?
O9 C21 C18 116.7(3) . . ?
O10 C21 C18 116.7(3) . . ?
C27 C22 C23 116.4(3) . . ?
C27 C22 C15 117.7(3) . . ?
C23 C22 C15 125.8(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 N4 116.2(3) . . ?
C22 C23 N4 120.8(3) . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C28 123.5(3) . . ?
C24 C25 C28 117.8(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O11 C28 O12 125.7(3) . . ?
O11 C28 C25 117.6(3) . . ?
O12 C28 C25 116.7(3) . . ?
N5 C29 N6 112.1(3) . . ?
N5 C29 H29 123.9 . . ?
N6 C29 H29 123.9 . . ?
C31 C30 N5 109.8(3) . . ?
C31 C30 H30 125.1 . . ?
N5 C30 H30 125.1 . . ?
C30 C31 N6 106.5(3) . . ?
C30 C31 H31 126.8 . . ?
N6 C31 H31 126.8 . . ?
N6 C32 C33 111.4(4) . . ?
N6 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N6 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 113.8(4) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 113.5(4) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 115.6(5) . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
N8 C36 C35 113.0(4) . . ?
N8 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N8 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N7 C37 N8 111.4(4) . . ?
N7 C37 H37 124.3 . . ?
N8 C37 H37 124.3 . . ?
C39 C38 N7 108.9(4) . . ?
C39 C38 H38 125.6 . . ?
N7 C38 H38 125.6 . . ?
C38 C39 N8 107.1(4) . . ?
C38 C39 H39 126.4 . . ?
N8 C39 H39 126.4 . . ?
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
Cu1 N7 1.973(3) 3_759 ?
Cu1 O10 1.977(2) . ?
Cu1 O18 1.980(2) . ?
Cu1 O2 1.989(2) . ?
Cu1 O17 2.389(3) . ?
Cu2 O1 1.967(2) . ?
Cu2 O18 1.972(2) . ?
Cu2 N5 1.980(3) . ?
Cu2 O12 1.981(2) 4 ?
Cu3 O4 1.927(2) 2_648 ?
Cu3 O4 1.927(2) 4_566 ?
Cu3 O18 1.963(2) . ?
Cu3 O18 1.963(2) 3_659 ?
O1 C7 1.256(4) . ?
O2 C7 1.252(4) . ?
O3 C14 1.232(4) . ?
O4 C14 1.286(4) . ?
O4 Cu3 1.927(2) 2_658 ?
O5 N1 1.219(4) . ?
O6 N1 1.208(4) . ?
O7 N2 1.216(4) . ?
O8 N2 1.215(4) . ?
O9 C21 1.237(5) . ?
O10 C21 1.269(4) . ?
O11 C28 1.225(4) . ?
O12 C28 1.271(4) . ?
O12 Cu2 1.981(2) 4_556 ?
O13 N3 1.212(5) . ?
O14 N3 1.210(4) . ?
O15 N4 1.208(4) . ?
O16 N4 1.204(4) . ?
O17 H2A 0.865(19) . ?
O17 H2B 0.846(19) . ?
O18 H1A 0.831(19) . ?
N1 C2 1.482(5) . ?
N2 C9 1.477(5) . ?
N3 C16 1.473(5) . ?
N4 C23 1.470(5) . ?
N5 C29 1.321(5) . ?
N5 C30 1.375(5) . ?
N6 C29 1.334(5) . ?
N6 C31 1.363(5) . ?
N6 C32 1.475(5) . ?
N7 C37 1.323(5) . ?
N7 C38 1.377(5) . ?
N7 Cu1 1.973(3) 3_759 ?
N8 C37 1.340(5) . ?
N8 C39 1.379(6) . ?
N8 C36 1.473(6) . ?
C1 C6 1.393(5) . ?
C1 C2 1.397(5) . ?
C1 C8 1.500(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 C7 1.517(4) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.392(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 C14 1.514(4) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.392(5) . ?
C15 C20 1.396(5) . ?
C15 C22 1.504(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(5) . ?
C18 C21 1.509(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C27 1.395(5) . ?
C22 C23 1.397(5) . ?
C23 C24 1.374(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 C28 1.508(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.351(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.502(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.528(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.497(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.492(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C38 C39 1.349(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
