#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003415.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_7003415
loop_
_publ_author_name
'Chan, Zhi-Kai'
'Lin, Chia-Her'
'Wang, Chih-Chieh'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
'Liu, C. W.'
_publ_section_title
;
 Syntheses, structures and magnetism of linear tri- and tetra-copper
 chains containing anions of
 N,N′-bis(pyrimidine-2-yl)formamidine
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2183
_journal_page_last               2189
_journal_paper_doi               10.1039/b715995a
_journal_year                    2008
_chemical_formula_sum            'C38 H31 B2 Cu3 F8 N25'
_chemical_formula_weight         1202.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.870(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.707(2)
_cell_length_b                   11.940(3)
_cell_length_c                   32.952(9)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.53
_cell_volume                     4551.0(19)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16151
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+20.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5397
_reflns_number_total             7782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715995a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7003415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15162(7) 0.19721(7) -0.14319(3) 0.0388(2) Uani 1 1 d . . .
Cu2 Cu 0.18505(7) 0.23688(7) -0.06064(3) 0.0417(2) Uani 1 1 d . . .
Cu3 Cu 0.26139(7) 0.27420(7) 0.02386(3) 0.0362(2) Uani 1 1 d . . .
N1 N 0.2610(5) 0.0914(5) -0.18857(18) 0.0439(15) Uani 1 1 d . . .
N2 N 0.3994(6) -0.0306(5) -0.1500(2) 0.0547(17) Uani 1 1 d . . .
N3 N 0.2726(5) 0.0856(4) -0.11961(16) 0.0333(13) Uani 1 1 d . . .
N4 N 0.2795(4) 0.0980(4) -0.04988(17) 0.0317(12) Uani 1 1 d . . .
N5 N 0.3529(5) -0.0581(5) -0.01094(18) 0.0382(14) Uani 1 1 d . . .
N6 N 0.3006(4) 0.1076(4) 0.02106(17) 0.0330(13) Uani 1 1 d . . .
N7 N 0.0338(5) 0.3201(4) -0.15208(18) 0.0377(13) Uani 1 1 d . . .
N8 N -0.0407(5) 0.4861(5) -0.12658(19) 0.0463(15) Uani 1 1 d . . .
N9 N 0.0847(4) 0.3689(4) -0.08407(17) 0.0331(13) Uani 1 1 d . . .
N10 N 0.1541(4) 0.4162(4) -0.01895(16) 0.0305(12) Uani 1 1 d . . .
N11 N 0.1496(5) 0.5970(5) 0.01184(18) 0.0376(13) Uani 1 1 d . . .
N12 N 0.2452(5) 0.4397(5) 0.04523(17) 0.0354(13) Uani 1 1 d . . .
N13 N 0.0218(5) 0.0831(5) -0.15677(18) 0.0410(14) Uani 1 1 d . . .
N14 N -0.1231(5) 0.0052(6) -0.1216(2) 0.0507(16) Uani 1 1 d . . .
N15 N 0.0291(5) 0.1217(4) -0.08949(18) 0.0350(13) Uani 1 1 d . . .
N16 N 0.0624(4) 0.1731(4) -0.02392(17) 0.0329(13) Uani 1 1 d . . .
N17 N -0.0684(5) 0.1442(5) 0.02294(19) 0.0406(14) Uani 1 1 d . . .
N18 N 0.1137(5) 0.2351(4) 0.04208(16) 0.0335(12) Uani 1 1 d . . .
N19 N 0.2751(5) 0.3171(5) -0.14221(17) 0.0363(13) Uani 1 1 d . . .
N20 N 0.4316(5) 0.4304(5) -0.11225(17) 0.0427(15) Uani 1 1 d . . .
N21 N 0.3277(4) 0.3211(4) -0.07121(16) 0.0319(12) Uani 1 1 d . . .
N22 N 0.3978(4) 0.3153(4) -0.00179(16) 0.0315(12) Uani 1 1 d . . .
N23 N 0.5964(5) 0.3534(5) 0.02284(17) 0.0373(13) Uani 1 1 d . . .
N24 N 0.4632(5) 0.2893(5) 0.06590(17) 0.0363(13) Uani 1 1 d . . .
C1 C 0.2995(9) 0.0607(8) -0.2234(3) 0.066(3) Uani 1 1 d . . .
H1A H 0.2669 0.0924 -0.2482 0.080 Uiso 1 1 calc R . .
C2 C 0.3846(9) -0.0153(9) -0.2226(3) 0.076(3) Uani 1 1 d . . .
H2B H 0.4095 -0.0378 -0.2468 0.091 Uiso 1 1 calc R . .
C3 C 0.4337(8) -0.0588(8) -0.1858(3) 0.071(3) Uani 1 1 d . . .
H3A H 0.4936 -0.1102 -0.1854 0.086 Uiso 1 1 calc R . .
C4 C 0.3157(6) 0.0435(6) -0.1543(2) 0.0391(16) Uani 1 1 d . . .
C5 C 0.3111(5) 0.0491(5) -0.0829(2) 0.0329(15) Uani 1 1 d . . .
H5B H 0.3612 -0.0118 -0.0796 0.040 Uiso 1 1 calc R . .
C6 C 0.3133(5) 0.0466(5) -0.0124(2) 0.0302(14) Uani 1 1 d . . .
C7 C 0.3809(6) -0.1042(6) 0.0258(2) 0.0457(19) Uani 1 1 d . . .
H7A H 0.4106 -0.1766 0.0275 0.055 Uiso 1 1 calc R . .
C8 C 0.3679(7) -0.0494(6) 0.0618(2) 0.0472(19) Uani 1 1 d . . .
H8B H 0.3850 -0.0843 0.0873 0.057 Uiso 1 1 calc R . .
C9 C 0.3293(6) 0.0572(6) 0.0582(2) 0.0396(16) Uani 1 1 d . . .
H9A H 0.3221 0.0973 0.0819 0.047 Uiso 1 1 calc R . .
C10 C -0.0289(6) 0.3383(6) -0.1890(2) 0.0450(18) Uani 1 1 d . . .
H10A H -0.0252 0.2878 -0.2102 0.054 Uiso 1 1 calc R . .
C11 C -0.0984(7) 0.4308(7) -0.1957(3) 0.057(2) Uani 1 1 d . . .
H11B H -0.1432 0.4437 -0.2211 0.068 Uiso 1 1 calc R . .
C12 C -0.0996(7) 0.5038(7) -0.1636(3) 0.058(2) Uani 1 1 d . . .
H12A H -0.1438 0.5687 -0.1681 0.070 Uiso 1 1 calc R . .
C13 C 0.0225(6) 0.3937(6) -0.1217(2) 0.0343(15) Uani 1 1 d . . .
C14 C 0.0933(5) 0.4447(5) -0.0537(2) 0.0319(15) Uani 1 1 d . . .
H14B H 0.0575 0.5143 -0.0575 0.038 Uiso 1 1 calc R . .
C15 C 0.1813(5) 0.4896(5) 0.0133(2) 0.0318(15) Uani 1 1 d . . .
C16 C 0.1916(6) 0.6573(6) 0.0443(2) 0.0455(18) Uani 1 1 d . . .
H16A H 0.1732 0.7331 0.0443 0.055 Uiso 1 1 calc R . .
C17 C 0.2611(7) 0.6138(6) 0.0783(2) 0.0486(19) Uani 1 1 d . . .
H17B H 0.2903 0.6584 0.1007 0.058 Uiso 1 1 calc R . .
C18 C 0.2849(6) 0.5012(7) 0.0775(2) 0.0445(18) Uani 1 1 d . . .
H18A H 0.3298 0.4680 0.1000 0.053 Uiso 1 1 calc R . .
C19 C -0.0245(7) 0.0324(7) -0.1908(2) 0.053(2) Uani 1 1 d . . .
H19A H 0.0090 0.0415 -0.2144 0.063 Uiso 1 1 calc R . .
C20 C -0.1203(7) -0.0333(7) -0.1922(3) 0.060(2) Uani 1 1 d . . .
H20B H -0.1522 -0.0699 -0.2162 0.072 Uiso 1 1 calc R . .
C21 C -0.1676(7) -0.0430(8) -0.1571(3) 0.063(2) Uani 1 1 d . . .
H21A H -0.2344 -0.0856 -0.1579 0.076 Uiso 1 1 calc R . .
C22 C -0.0280(6) 0.0662(6) -0.1225(2) 0.0405(17) Uani 1 1 d . . .
C23 C -0.0029(6) 0.1158(5) -0.0531(2) 0.0372(16) Uani 1 1 d . . .
H23B H -0.0667 0.0746 -0.0481 0.045 Uiso 1 1 calc R . .
C24 C 0.0334(6) 0.1826(5) 0.0146(2) 0.0348(15) Uani 1 1 d . . .
C25 C -0.0909(7) 0.1652(6) 0.0607(3) 0.0479(19) Uani 1 1 d . . .
H25A H -0.1602 0.1389 0.0676 0.057 Uiso 1 1 calc R . .
C26 C -0.0176(6) 0.2234(6) 0.0900(2) 0.0479(19) Uani 1 1 d . . .
H26A H -0.0378 0.2404 0.1155 0.057 Uiso 1 1 calc R . .
C27 C 0.0865(6) 0.2548(6) 0.0796(2) 0.0437(17) Uani 1 1 d . . .
H27A H 0.1400 0.2909 0.0991 0.052 Uiso 1 1 calc R . .
C28 C 0.2925(6) 0.3530(6) -0.1797(2) 0.0433(18) Uani 1 1 d . . .
H28A H 0.2452 0.3261 -0.2029 0.052 Uiso 1 1 calc R . .
C29 C 0.3772(7) 0.4275(7) -0.1842(2) 0.0473(19) Uani 1 1 d . . .
H29A H 0.3888 0.4521 -0.2101 0.057 Uiso 1 1 calc R . .
C30 C 0.4437(7) 0.4643(7) -0.1499(3) 0.055(2) Uani 1 1 d . . .
H30A H 0.5014 0.5162 -0.1525 0.066 Uiso 1 1 calc R . .
C31 C 0.3460(5) 0.3573(5) -0.1096(2) 0.0301(14) Uani 1 1 d . . .
C32 C 0.4100(6) 0.3400(5) -0.0395(2) 0.0318(15) Uani 1 1 d . . .
H32A H 0.4791 0.3721 -0.0443 0.038 Uiso 1 1 calc R . .
C33 C 0.4923(6) 0.3219(5) 0.0299(2) 0.0324(15) Uani 1 1 d . . .
C34 C 0.6783(7) 0.3490(7) 0.0555(2) 0.050(2) Uani 1 1 d . . .
H34A H 0.7524 0.3719 0.0524 0.060 Uiso 1 1 calc R . .
C35 C 0.6606(6) 0.3131(7) 0.0930(3) 0.051(2) Uani 1 1 d . . .
H35A H 0.7210 0.3073 0.1148 0.061 Uiso 1 1 calc R . .
C36 C 0.5490(6) 0.2857(6) 0.0973(2) 0.0416(17) Uani 1 1 d . . .
H36A H 0.5332 0.2640 0.1230 0.050 Uiso 1 1 calc R . .
B1 B 0.8553(11) 0.2387(11) 0.1938(4) 0.074(3) Uani 1 1 d . . .
F1 F 0.9384(12) 0.3056(10) 0.1900(3) 0.225(7) Uani 1 1 d . . .
F2 F 0.8728(8) 0.1880(8) 0.23056(19) 0.147(3) Uani 1 1 d . . .
F3 F 0.7590(12) 0.2973(11) 0.1914(3) 0.233(7) Uani 1 1 d . . .
F4 F 0.8405(5) 0.1630(5) 0.16208(17) 0.0851(16) Uani 1 1 d . . .
B2 B -0.1286(9) 0.1802(10) -0.2970(3) 0.062(3) Uani 1 1 d . . .
F5 F -0.1737(8) 0.0913(9) -0.2838(3) 0.185(5) Uani 1 1 d . . .
F6 F -0.0122(6) 0.1770(7) -0.2832(3) 0.133(3) Uani 1 1 d . . .
F7 F -0.1531(6) 0.1904(7) -0.33855(19) 0.115(2) Uani 1 1 d . . .
F8 F -0.1615(8) 0.2752(8) -0.2802(2) 0.148(3) Uani 1 1 d . . .
C37 C 0.6267(12) 0.2138(19) -0.2219(5) 0.179(9) Uani 1 1 d . . .
H37A H 0.7004 0.1805 -0.2236 0.268 Uiso 1 1 calc R . .
H37B H 0.6270 0.2905 -0.2306 0.268 Uiso 1 1 calc R . .
H37C H 0.5672 0.1737 -0.2394 0.268 Uiso 1 1 calc R . .
C38 C 0.6053(14) 0.2088(11) -0.1811(4) 0.116(5) Uani 1 1 d . . .
N25 N 0.5799(16) 0.2036(10) -0.1496(4) 0.168(7) 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 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 N3 165.8(2) . . ?
N7 Cu1 N19 87.6(2) . . ?
N3 Cu1 N19 90.2(2) . . ?
N7 Cu1 N13 89.1(2) . . ?
N3 Cu1 N13 95.7(2) . . ?
N19 Cu1 N13 168.3(2) . . ?
N7 Cu1 N1 134.2(2) . . ?
N3 Cu1 N1 59.6(2) . . ?
N19 Cu1 N1 86.3(2) . . ?
N13 Cu1 N1 87.9(2) . . ?
N7 Cu1 Cu2 90.48(17) . . ?
N3 Cu1 Cu2 75.28(15) . . ?
N19 Cu1 Cu2 82.51(16) . . ?
N13 Cu1 Cu2 108.79(18) . . ?
N1 Cu1 Cu2 133.34(15) . . ?
N4 Cu2 N21 89.7(2) . . ?
N4 Cu2 N9 168.1(2) . . ?
N21 Cu2 N9 89.6(2) . . ?
N4 Cu2 N16 90.3(2) . . ?
N21 Cu2 N16 155.6(2) . . ?
N9 Cu2 N16 95.2(2) . . ?
N4 Cu2 N15 87.7(2) . . ?
N21 Cu2 N15 145.7(2) . . ?
N9 Cu2 N15 86.2(2) . . ?
N16 Cu2 N15 58.7(2) . . ?
N4 Cu2 Cu1 91.34(16) . . ?
N21 Cu2 Cu1 84.85(16) . . ?
N9 Cu2 Cu1 76.81(16) . . ?
N16 Cu2 Cu1 119.54(15) . . ?
N15 Cu2 Cu1 61.00(14) . . ?
N4 Cu2 Cu3 82.72(16) . . ?
N21 Cu2 Cu3 86.97(16) . . ?
N9 Cu2 Cu3 109.06(16) . . ?
N16 Cu2 Cu3 68.84(15) . . ?
N15 Cu2 Cu3 126.52(15) . . ?
Cu1 Cu2 Cu3 169.92(4) . . ?
N18 Cu3 N22 172.4(2) . . ?
N18 Cu3 N6 89.8(2) . . ?
N22 Cu3 N6 91.2(2) . . ?
N18 Cu3 N12 89.5(2) . . ?
N22 Cu3 N12 91.7(2) . . ?
N6 Cu3 N12 162.7(2) . . ?
N18 Cu3 N10 86.73(19) . . ?
N22 Cu3 N10 87.60(19) . . ?
N6 Cu3 N10 138.8(2) . . ?
N12 Cu3 N10 58.4(2) . . ?
N18 Cu3 Cu2 95.96(16) . . ?
N22 Cu3 Cu2 76.81(16) . . ?
N6 Cu3 Cu2 80.87(16) . . ?
N12 Cu3 Cu2 116.39(16) . . ?
N10 Cu3 Cu2 58.74(12) . . ?
C4 N1 C1 115.0(7) . . ?
C4 N1 Cu1 86.1(4) . . ?
C1 N1 Cu1 158.6(6) . . ?
C4 N2 C3 113.2(8) . . ?
C5 N3 C4 121.2(6) . . ?
C5 N3 Cu1 134.8(5) . . ?
C4 N3 Cu1 104.0(4) . . ?
C5 N4 C6 117.2(5) . . ?
C5 N4 Cu2 115.7(4) . . ?
C6 N4 Cu2 127.1(4) . . ?
C7 N5 C6 117.3(6) . . ?
C6 N6 C9 117.0(6) . . ?
C6 N6 Cu3 128.0(4) . . ?
C9 N6 Cu3 114.6(5) . . ?
C10 N7 C13 117.7(6) . . ?
C10 N7 Cu1 121.4(5) . . ?
C13 N7 Cu1 120.7(5) . . ?
C12 N8 C13 116.6(7) . . ?
C14 N9 C13 119.8(6) . . ?
C14 N9 Cu2 105.4(4) . . ?
C13 N9 Cu2 134.6(5) . . ?
C14 N10 C15 123.1(6) . . ?
C14 N10 Cu3 149.3(4) . . ?
C15 N10 Cu3 87.6(4) . . ?
C16 N11 C15 115.4(6) . . ?
C18 N12 C15 118.2(6) . . ?
C18 N12 Cu3 138.7(5) . . ?
C15 N12 Cu3 102.8(4) . . ?
C19 N13 C22 117.8(7) . . ?
C19 N13 Cu1 133.6(6) . . ?
C22 N13 Cu1 108.5(5) . . ?
C21 N14 C22 115.4(7) . . ?
C23 N15 C22 122.1(6) . . ?
C23 N15 Cu2 88.6(4) . . ?
C22 N15 Cu2 149.3(5) . . ?
C23 N16 C24 121.2(6) . . ?
C23 N16 Cu2 97.8(4) . . ?
C24 N16 Cu2 140.7(4) . . ?
C25 N17 C24 115.8(6) . . ?
C27 N18 C24 117.3(6) . . ?
C27 N18 Cu3 125.6(5) . . ?
C24 N18 Cu3 117.2(4) . . ?
C31 N19 C28 117.1(6) . . ?
C31 N19 Cu1 128.0(4) . . ?
C28 N19 Cu1 114.6(5) . . ?
C30 N20 C31 116.5(6) . . ?
C32 N21 C31 118.1(5) . . ?
C32 N21 Cu2 117.9(4) . . ?
C31 N21 Cu2 124.0(4) . . ?
C32 N22 C33 120.4(6) . . ?
C32 N22 Cu3 132.5(5) . . ?
C33 N22 Cu3 107.0(4) . . ?
C34 N23 C33 114.5(6) . . ?
C36 N24 C33 115.8(6) . . ?
C2 C1 N1 120.9(9) . . ?
C1 C2 C3 118.9(8) . . ?
N2 C3 C2 122.9(9) . . ?
N2 C4 N1 129.1(7) . . ?
N2 C4 N3 120.5(7) . . ?
N1 C4 N3 110.3(6) . . ?
N3 C5 N4 120.8(6) . . ?
N5 C6 N6 124.0(6) . . ?
N5 C6 N4 120.0(6) . . ?
N6 C6 N4 116.0(5) . . ?
N5 C7 C8 122.9(7) . . ?
C9 C8 C7 116.8(7) . . ?
C8 C9 N6 121.9(7) . . ?
N7 C10 C11 120.5(7) . . ?
C10 C11 C12 117.6(8) . . ?
N8 C12 C11 122.9(8) . . ?
N8 C13 N7 124.6(6) . . ?
N8 C13 N9 119.9(6) . . ?
N7 C13 N9 115.5(6) . . ?
N10 C14 N9 116.7(6) . . ?
N11 C15 N12 125.2(6) . . ?
N11 C15 N10 123.7(6) . . ?
N12 C15 N10 111.1(6) . . ?
N11 C16 C17 123.5(7) . . ?
C18 C17 C16 116.6(7) . . ?
N12 C18 C17 121.0(7) . . ?
N13 C19 C20 121.4(8) . . ?
C21 C20 C19 117.4(8) . . ?
N14 C21 C20 123.5(8) . . ?
N14 C22 N15 123.8(7) . . ?
N14 C22 N13 124.4(7) . . ?
N15 C22 N13 111.8(6) . . ?
N15 C23 N16 115.0(6) . . ?
N17 C24 N18 124.6(6) . . ?
N17 C24 N16 121.1(6) . . ?
N18 C24 N16 114.4(6) . . ?
N17 C25 C26 123.9(7) . . ?
C27 C26 C25 116.4(7) . . ?
N18 C27 C26 121.9(7) . . ?
N19 C28 C29 121.7(7) . . ?
C30 C29 C28 117.3(7) . . ?
N20 C30 C29 123.6(7) . . ?
N19 C31 N20 123.9(6) . . ?
N19 C31 N21 117.2(6) . . ?
N20 C31 N21 119.0(6) . . ?
N22 C32 N21 122.5(6) . . ?
N23 C33 N24 126.9(6) . . ?
N23 C33 N22 121.8(6) . . ?
N24 C33 N22 111.3(6) . . ?
N23 C34 C35 124.0(7) . . ?
C34 C35 C36 116.8(7) . . ?
N24 C36 C35 122.0(7) . . ?
F1 B1 F3 108.6(14) . . ?
F1 B1 F2 110.9(11) . . ?
F3 B1 F2 107.6(11) . . ?
F1 B1 F4 110.2(10) . . ?
F3 B1 F4 107.3(10) . . ?
F2 B1 F4 112.0(11) . . ?
F5 B2 F8 113.5(10) . . ?
F5 B2 F7 112.3(10) . . ?
F8 B2 F7 108.0(10) . . ?
F5 B2 F6 107.6(10) . . ?
F8 B2 F6 102.8(9) . . ?
F7 B2 F6 112.4(9) . . ?
N25 C38 C37 174.9(19) . . ?
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 2.005(6) . ?
Cu1 N3 2.012(5) . ?
Cu1 N19 2.031(6) . ?
Cu1 N13 2.040(6) . ?
Cu1 N1 2.462(6) . ?
Cu1 Cu2 2.7292(15) . ?
Cu2 N4 1.994(5) . ?
Cu2 N21 2.025(5) . ?
Cu2 N9 2.045(5) . ?
Cu2 N16 2.154(5) . ?
Cu2 N15 2.365(5) . ?
Cu2 Cu3 2.8254(15) . ?
Cu3 N18 1.972(5) . ?
Cu3 N22 1.980(5) . ?
Cu3 N6 2.047(5) . ?
Cu3 N12 2.116(6) . ?
Cu3 N10 2.429(5) . ?
N1 C4 1.339(9) . ?
N1 C1 1.347(10) . ?
N2 C4 1.312(9) . ?
N2 C3 1.347(11) . ?
N3 C5 1.298(8) . ?
N3 C4 1.409(8) . ?
N4 C5 1.338(8) . ?
N4 C6 1.381(8) . ?
N5 C7 1.324(9) . ?
N5 C6 1.332(8) . ?
N6 C6 1.349(8) . ?
N6 C9 1.360(8) . ?
N7 C10 1.336(9) . ?
N7 C13 1.353(9) . ?
N8 C12 1.322(10) . ?
N8 C13 1.324(9) . ?
N9 C14 1.341(8) . ?
N9 C13 1.370(9) . ?
N10 C14 1.298(8) . ?
N10 C15 1.375(8) . ?
N11 C16 1.321(9) . ?
N11 C15 1.334(8) . ?
N12 C18 1.316(9) . ?
N12 C15 1.335(8) . ?
N13 C19 1.315(9) . ?
N13 C22 1.362(9) . ?
N14 C21 1.335(10) . ?
N14 C22 1.335(9) . ?
N15 C23 1.313(9) . ?
N15 C22 1.359(9) . ?
N16 C23 1.322(9) . ?
N16 C24 1.369(8) . ?
N17 C25 1.334(10) . ?
N17 C24 1.344(8) . ?
N18 C27 1.345(9) . ?
N18 C24 1.354(9) . ?
N19 C31 1.341(8) . ?
N19 C28 1.352(9) . ?
N20 C30 1.333(9) . ?
N20 C31 1.342(8) . ?
N21 C32 1.327(8) . ?
N21 C31 1.385(8) . ?
N22 C32 1.307(8) . ?
N22 C33 1.400(9) . ?
N23 C34 1.328(9) . ?
N23 C33 1.330(8) . ?
N24 C36 1.326(9) . ?
N24 C33 1.343(8) . ?
C1 C2 1.344(13) . ?
C2 C3 1.362(14) . ?
C7 C8 1.384(10) . ?
C8 C9 1.349(10) . ?
C10 C11 1.371(11) . ?
C11 C12 1.372(12) . ?
C16 C17 1.381(11) . ?
C17 C18 1.374(10) . ?
C19 C20 1.364(11) . ?
C20 C21 1.361(12) . ?
C25 C26 1.378(11) . ?
C26 C27 1.369(10) . ?
C28 C29 1.357(10) . ?
C29 C30 1.345(11) . ?
C34 C35 1.353(11) . ?
C35 C36 1.376(10) . ?
B1 F1 1.279(15) . ?
B1 F3 1.320(14) . ?
B1 F2 1.342(13) . ?
B1 F4 1.372(13) . ?
B2 F5 1.291(13) . ?
B2 F8 1.343(13) . ?
B2 F7 1.361(12) . ?
B2 F6 1.369(12) . ?
C37 C38 1.408(19) . ?
C38 N25 1.123(18) . ?
