#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508327.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_4508327
loop_
_publ_author_name
'Mondal, Abhishake'
'Dassié Pierre-Igor'
'Chamoreau, Lise-Marie'
'Journaux, Yves'
'Julve, Miguel'
'Lisnard, Laurent'
'Lescouëzec, Rodrigue'
_publ_section_title
;
 Combining Cyanometalates and Coordination Clusters: An Alternative
 Synthetic Route toward Original Molecular Materials
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4190
_journal_paper_doi               10.1021/cg401117u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H46 B2 Cu6 Fe2 N30 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C48 H54 B2 Cu6 Fe2 N30 O8'
_chemical_formula_weight         1693.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                109.523(3)
_cell_angle_beta                 108.236(3)
_cell_angle_gamma                93.482(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0142(3)
_cell_length_b                   13.8001(5)
_cell_length_c                   13.9728(4)
_cell_measurement_reflns_used    10315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4342
_cell_measurement_theta_min      1.7105
_cell_volume                     1868.49(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6683
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37307
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        23.639
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.498
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       platelet
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.917
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+2.8097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7858
_reflns_number_total             9518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg401117u_si_002.cif
_cod_data_source_block           am13-s2
_cod_original_cell_volume        1868.48(11)
_cod_database_code               4508327
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.22528(4) 0.77359(4) 0.38489(4) 0.01865(13) Uani 1 1 d . . .
N1 N 0.4969(3) 0.8626(3) 0.5587(3) 0.0258(7) Uani 1 1 d . . .
N2 N 0.2173(4) 0.9895(3) 0.3721(3) 0.0354(8) Uani 1 1 d . . .
N3 N 0.0812(3) 0.8326(3) 0.5460(3) 0.0338(8) Uani 1 1 d . . .
C1 C 0.3927(3) 0.8355(3) 0.4971(3) 0.0220(7) Uani 1 1 d . . .
C2 C 0.2142(3) 0.9077(3) 0.3753(3) 0.0253(8) Uani 1 1 d . . .
C3 C 0.1396(3) 0.8115(3) 0.4890(3) 0.0262(8) Uani 1 1 d . . .
N4 N 0.0575(3) 0.7028(2) 0.2664(3) 0.0232(6) Uani 1 1 d . . .
N5 N 0.0491(3) 0.6059(3) 0.1938(3) 0.0247(7) Uani 1 1 d . . .
N6 N 0.3058(3) 0.7362(3) 0.2727(3) 0.0229(6) Uani 1 1 d . . .
N7 N 0.2749(3) 0.6361(3) 0.1988(3) 0.0256(7) Uani 1 1 d . . .
N8 N 0.2500(3) 0.6392(2) 0.4029(3) 0.0237(6) Uani 1 1 d . . .
N9 N 0.2223(3) 0.5498(2) 0.3138(3) 0.0263(7) Uani 1 1 d . . .
B1 B 0.1716(4) 0.5564(3) 0.2013(4) 0.0276(9) Uani 1 1 d . . .
H1 H 0.1588(7) 0.478(3) 0.133(3) 0.033 Uiso 1 1 d R U .
C4 C -0.0613(3) 0.7287(3) 0.2407(3) 0.0278(8) Uani 1 1 d . . .
H4 H -0.0829 0.7928 0.2773 0.033 Uiso 1 1 calc R U .
C5 C -0.1475(4) 0.6448(4) 0.1507(4) 0.0367(10) Uani 1 1 d . . .
H5 H -0.2379 0.6405 0.1158 0.044 Uiso 1 1 calc R U .
C6 C -0.0750(4) 0.5709(3) 0.1236(4) 0.0315(9) Uani 1 1 d . . .
H6 H -0.1065 0.5052 0.0649 0.038 Uiso 1 1 calc R U .
C7 C 0.3903(4) 0.7899(3) 0.2493(4) 0.0314(9) Uani 1 1 d . . .
H7 H 0.4285 0.8618 0.2883 0.038 Uiso 1 1 calc R U .
C8 C 0.4138(4) 0.7244(4) 0.1593(4) 0.0404(11) Uani 1 1 d . . .
H8 H 0.4691 0.7423 0.1251 0.048 Uiso 1 1 calc R U .
C9 C 0.3396(4) 0.6285(4) 0.1304(4) 0.0358(10) Uani 1 1 d . . .
H9 H 0.3350 0.5668 0.0716 0.043 Uiso 1 1 calc R U .
C10 C 0.2953(4) 0.6133(3) 0.4898(4) 0.0331(9) Uani 1 1 d . . .
H10 H 0.3223 0.6607 0.5631 0.040 Uiso 1 1 calc R U .
C11 C 0.2972(5) 0.5066(4) 0.4573(4) 0.0433(12) Uani 1 1 d . . .
H11 H 0.3248 0.4678 0.5025 0.052 Uiso 1 1 calc R U .
C12 C 0.2501(4) 0.4690(3) 0.3452(4) 0.0365(10) Uani 1 1 d . . .
H12 H 0.2393 0.3985 0.2983 0.044 Uiso 1 1 calc R U .
Cu1 Cu 0.68196(4) 0.87128(3) 0.64605(4) 0.01996(12) Uani 1 1 d . . .
Cu2 Cu 0.97027(4) 0.86071(4) 0.63727(4) 0.03090(14) Uani 1 1 d . . .
Cu3 Cu 0.93056(4) 0.99820(3) 0.87288(4) 0.01890(12) Uani 1 1 d . . .
N10 N 0.8240(3) 0.7584(3) 0.5196(3) 0.0279(7) Uani 1 1 d . . .
N11 N 0.7026(3) 0.7637(2) 0.5227(3) 0.0244(7) Uani 1 1 d . . .
N12 N 0.6524(3) 0.9471(3) 0.7792(3) 0.0234(6) Uani 1 1 d . . .
N13 N 0.7546(3) 0.9956(2) 0.8741(3) 0.0226(6) Uani 1 1 d . . .
N14 N 1.0874(3) 1.0320(2) 0.8451(3) 0.0235(6) Uani 1 1 d . . .
N15 N 1.0989(3) 0.9814(3) 0.7477(3) 0.0264(7) Uani 1 1 d . . .
O1 O 0.8681(2) 0.87439(19) 0.7347(2) 0.0195(5) Uani 1 1 d . . .
H1A H 0.8761 0.8246 0.7555 0.023 Uiso 1 1 d R U .
O2 O 1.0027(2) 1.1044(2) 1.0226(2) 0.0232(5) Uani 1 1 d . . .
O3 O 1.0549(3) 1.2597(2) 1.1552(3) 0.0396(8) Uani 1 1 d . . .
C13 C 0.8138(4) 0.6868(4) 0.4242(4) 0.0342(9) Uani 1 1 d . . .
H13 H 0.8848 0.6680 0.4017 0.041 Uiso 1 1 calc R U .
C14 C 0.6836(4) 0.6436(3) 0.3627(3) 0.0325(9) Uani 1 1 d . . .
H14 H 0.6483 0.5909 0.2918 0.039 Uiso 1 1 calc R U .
C15 C 0.6174(4) 0.6943(3) 0.4276(3) 0.0297(9) Uani 1 1 d . . .
H15 H 0.5256 0.6822 0.4083 0.036 Uiso 1 1 calc R U .
C16 C 0.5428(4) 0.9646(3) 0.7997(4) 0.0302(9) Uani 1 1 d . . .
H16 H 0.4575 0.9398 0.7470 0.036 Uiso 1 1 calc R U .
C17 C 0.5720(4) 1.0236(4) 0.9083(4) 0.0322(9) Uani 1 1 d . . .
H17 H 0.5132 1.0464 0.9447 0.039 Uiso 1 1 calc R U .
C18 C 0.7066(4) 1.0421(3) 0.9522(4) 0.0294(8) Uani 1 1 d . . .
H18 H 0.7573 1.0815 1.0261 0.035 Uiso 1 1 calc R U .
C19 C 1.1906(3) 1.1087(3) 0.9046(4) 0.0301(9) Uani 1 1 d . . .
H19 H 1.2069 1.1557 0.9766 0.036 Uiso 1 1 calc R U .
C20 C 1.2714(4) 1.1095(3) 0.8447(4) 0.0361(10) Uani 1 1 d . . .
H20 H 1.3509 1.1558 0.8666 0.043 Uiso 1 1 calc R U .
C21 C 1.2095(4) 1.0280(3) 0.7472(4) 0.0337(10) Uani 1 1 d . . .
H21 H 1.2402 1.0076 0.6882 0.040 Uiso 1 1 calc R U .
C22 C 1.0034(4) 1.2026(3) 1.0561(3) 0.0259(8) Uani 1 1 d . . .
C23 C 0.9391(4) 1.2492(3) 0.9756(4) 0.0335(9) Uani 1 1 d . . .
H23A H 0.8497 1.2534 0.9732 0.050 Uiso 1 1 calc R U .
H23B H 0.9377 1.2053 0.9036 0.050 Uiso 1 1 calc R U .
H23C H 0.9875 1.3196 0.9970 0.050 Uiso 1 1 calc R U .
O4 O 1.0678(8) 0.7270(7) 0.7084(7) 0.065(3) Uani 0.585(16) 1 d . . .
C24 C 1.0677(12) 0.6326(8) 0.6383(11) 0.049(3) Uani 0.5 1 d . . P
C25 C 1.1045(14) 0.5619(9) 0.6931(11) 0.055(3) Uani 0.5 1 d . . P
O5 O 1.1354(13) 0.6153(9) 0.8015(11) 0.089(4) Uani 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0014 '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'
Cu Cu 0.2132 1.1391 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2185 0.7595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0030 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B -0.0010 0.0006 '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
C2 Fe1 C1 87.65(16) . .
C2 Fe1 C3 87.85(18) . .
C1 Fe1 C3 91.39(16) . .
C2 Fe1 N4 94.87(15) . .
C1 Fe1 N4 176.69(15) . .
C3 Fe1 N4 90.84(15) . .
C2 Fe1 N6 90.48(16) . .
C1 Fe1 N6 90.96(14) . .
C3 Fe1 N6 177.05(15) . .
N4 Fe1 N6 86.88(13) . .
C2 Fe1 N8 175.73(14) . .
C1 Fe1 N8 88.08(14) . .
C3 Fe1 N8 92.54(16) . .
N4 Fe1 N8 89.38(13) . .
N6 Fe1 N8 89.31(14) . .
C1 N1 Cu1 164.9(3) . .
C2 N2 Cu1 150.7(4) . 2_676
C3 N3 Cu2 176.0(3) . 1_455
N1 C1 Fe1 172.6(3) . .
N2 C2 Fe1 175.0(3) . .
N3 C3 Fe1 175.8(4) . .
C4 N4 N5 107.9(3) . .
C4 N4 Fe1 133.2(3) . .
N5 N4 Fe1 118.9(2) . .
C6 N5 N4 108.7(3) . .
C6 N5 B1 131.6(4) . .
N4 N5 B1 119.7(3) . .
C7 N6 N7 107.2(3) . .
C7 N6 Fe1 133.7(3) . .
N7 N6 Fe1 119.2(2) . .
C9 N7 N6 109.1(3) . .
C9 N7 B1 131.8(4) . .
N6 N7 B1 119.0(3) . .
C10 N8 N9 106.9(3) . .
C10 N8 Fe1 133.2(3) . .
N9 N8 Fe1 119.9(3) . .
C12 N9 N8 109.7(4) . .
C12 N9 B1 131.7(4) . .
N8 N9 B1 118.6(3) . .
N9 B1 N5 107.1(4) . .
N9 B1 N7 106.7(3) . .
N5 B1 N7 106.2(3) . .
N9 B1 H1 112.3 . .
N5 B1 H1 115.6 . .
N7 B1 H1 108.4 . .
N4 C4 C5 108.5(4) . .
N4 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
C6 C5 C4 105.9(4) . .
C6 C5 H5 127.1 . .
C4 C5 H5 127.1 . .
N5 C6 C5 109.1(4) . .
N5 C6 H6 125.5 . .
C5 C6 H6 125.5 . .
N6 C7 C8 109.7(4) . .
N6 C7 H7 125.2 . .
C8 C7 H7 125.2 . .
C9 C8 C7 105.2(4) . .
C9 C8 H8 127.4 . .
C7 C8 H8 127.4 . .
N7 C9 C8 108.9(4) . .
N7 C9 H9 125.6 . .
C8 C9 H9 125.6 . .
N8 C10 C11 110.0(4) . .
N8 C10 H10 125.0 . .
C11 C10 H10 125.0 . .
C12 C11 C10 105.2(4) . .
C12 C11 H11 127.4 . .
C10 C11 H11 127.4 . .
N9 C12 C11 108.2(4) . .
N9 C12 H12 125.9 . .
C11 C12 H12 125.9 . .
N12 Cu1 N11 164.84(14) . .
N12 Cu1 N1 90.61(14) . .
N11 Cu1 N1 90.76(14) . .
N12 Cu1 O1 89.64(12) . .
N11 Cu1 O1 88.42(12) . .
N1 Cu1 O1 177.75(12) . .
N12 Cu1 N2 98.18(14) . 2_676
N11 Cu1 N2 96.35(15) . 2_676
N1 Cu1 N2 101.38(14) . 2_676
O1 Cu1 N2 80.79(12) . 2_676
N15 Cu2 N10 169.65(15) . .
N15 Cu2 N3 91.31(14) . 1_655
N10 Cu2 N3 91.27(15) . 1_655
N15 Cu2 O1 89.95(12) . .
N10 Cu2 O1 88.78(13) . .
N3 Cu2 O1 172.65(15) 1_655 .
N13 Cu3 N14 160.45(14) . .
N13 Cu3 O2 91.51(12) . .
N14 Cu3 O2 91.49(13) . .
N13 Cu3 O1 90.35(12) . .
N14 Cu3 O1 89.96(12) . .
O2 Cu3 O1 170.20(11) . .
N13 Cu3 O2 97.62(12) . 2_777
N14 Cu3 O2 101.90(12) . 2_777
O2 Cu3 O2 77.62(11) . 2_777
O1 Cu3 O2 92.60(10) . 2_777
C13 N10 N11 108.4(3) . .
C13 N10 Cu2 132.6(3) . .
N11 N10 Cu2 118.6(3) . .
C15 N11 N10 107.6(3) . .
C15 N11 Cu1 133.3(3) . .
N10 N11 Cu1 118.7(2) . .
C16 N12 N13 107.6(3) . .
C16 N12 Cu1 131.8(3) . .
N13 N12 Cu1 120.5(2) . .
C18 N13 N12 108.0(3) . .
C18 N13 Cu3 132.6(3) . .
N12 N13 Cu3 119.2(2) . .
C19 N14 N15 108.1(3) . .
C19 N14 Cu3 130.5(3) . .
N15 N14 Cu3 121.0(2) . .
C21 N15 N14 108.2(3) . .
C21 N15 Cu2 130.3(3) . .
N14 N15 Cu2 121.5(2) . .
Cu3 O1 Cu2 116.65(12) . .
Cu3 O1 Cu1 110.67(12) . .
Cu2 O1 Cu1 106.84(12) . .
Cu3 O1 H1A 103.0 . .
Cu2 O1 H1A 106.8 . .
Cu1 O1 H1A 112.9 . .
C22 O2 Cu3 129.5(3) . .
C22 O2 Cu3 127.8(3) . 2_777
Cu3 O2 Cu3 102.38(11) . 2_777
N10 C13 C14 109.8(4) . .
N10 C13 H13 125.1 . .
C14 C13 H13 125.1 . .
C15 C14 C13 104.4(4) . .
C15 C14 H14 127.8 . .
C13 C14 H14 127.8 . .
N11 C15 C14 109.8(4) . .
N11 C15 H15 125.1 . .
C14 C15 H15 125.1 . .
N12 C16 C17 110.3(4) . .
N12 C16 H16 124.9 . .
C17 C16 H16 124.9 . .
C16 C17 C18 104.4(4) . .
C16 C17 H17 127.8 . .
C18 C17 H17 127.8 . .
N13 C18 C17 109.7(4) . .
N13 C18 H18 125.1 . .
C17 C18 H18 125.1 . .
N14 C19 C20 109.7(4) . .
N14 C19 H19 125.2 . .
C20 C19 H19 125.2 . .
C21 C20 C19 104.2(3) . .
C21 C20 H20 127.9 . .
C19 C20 H20 127.9 . .
N15 C21 C20 109.8(4) . .
N15 C21 H21 125.1 . .
C20 C21 H21 125.1 . .
O3 C22 O2 121.5(4) . .
O3 C22 C23 119.9(4) . .
O2 C22 C23 118.7(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O4 C24 C25 111.0(10) . .
O5 C25 C24 108.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.909(4) .
Fe1 C1 1.922(4) .
Fe1 C3 1.921(4) .
Fe1 N4 1.973(3) .
Fe1 N6 1.974(3) .
Fe1 N8 1.977(3) .
N1 C1 1.145(5) .
N1 Cu1 1.994(3) .
N2 C2 1.143(5) .
N2 Cu1 2.287(4) 2_676
N3 C3 1.150(6) .
N3 Cu2 1.992(4) 1_455
N4 C4 1.348(5) .
N4 N5 1.359(5) .
N5 C6 1.352(5) .
N5 B1 1.539(6) .
N6 C7 1.338(5) .
N6 N7 1.364(5) .
N7 C9 1.342(6) .
N7 B1 1.551(5) .
N8 C10 1.335(6) .
N8 N9 1.362(5) .
N9 C12 1.346(5) .
N9 B1 1.531(6) .
B1 H1 1.14(5) .
C4 C5 1.403(6) .
C4 H4 0.9500 .
C5 C6 1.361(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.392(7) .
C7 H7 0.9500 .
C8 C9 1.374(6) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.393(6) .
C10 H10 0.9500 .
C11 C12 1.381(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
Cu1 N12 1.944(3) .
Cu1 N11 1.949(3) .
Cu1 O1 2.026(2) .
Cu1 N2 2.287(4) 2_676
Cu2 N15 1.946(3) .
Cu2 N10 1.951(3) .
Cu2 N3 1.992(4) 1_655
Cu2 O1 1.992(3) .
Cu3 N13 1.942(3) .
Cu3 N14 1.949(3) .
Cu3 O2 1.981(3) .
Cu3 O1 1.986(3) .
Cu3 O2 2.349(3) 2_777
N10 C13 1.334(6) .
N10 N11 1.357(4) .
N11 C15 1.351(5) .
N12 C16 1.343(5) .
N12 N13 1.362(4) .
N13 C18 1.347(5) .
N14 C19 1.333(4) .
N14 N15 1.356(5) .
N15 C21 1.346(5) .
O1 H1A 0.8305 .
O2 C22 1.276(5) .
O2 Cu3 2.349(3) 2_777
O3 C22 1.259(5) .
C13 C14 1.390(6) .
C13 H13 0.9500 .
C14 C15 1.377(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.381(6) .
C16 H16 0.9500 .
C17 C18 1.384(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.401(6) .
C19 H19 0.9500 .
C20 C21 1.375(6) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.492(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O4 C24 1.343(13) .
C24 C25 1.434(15) .
C25 O5 1.361(17) .
