#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:30:03 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181677 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038348.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_7038348
loop_
_publ_author_name
'Wen, Tian'
'Chen, Er-Xia'
'Zhang, De-Xiang'
'Zhang, Jian'
_publ_section_title
;
 Synthesis of borocarbonitride from a multifunctional Cu(i) boron
 imidazolate framework.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5223
_journal_page_last               5228
_journal_paper_doi               10.1039/c5dt04805b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C71 H74 B2 Cu2 N17 O2, 2(O)'
_chemical_formula_sum            'C72 H104 B2 Cu2 N16 O4'
_chemical_formula_weight         1406.41
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.825(9)
_cell_angle_beta                 115.576(9)
_cell_angle_gamma                96.582(8)
_cell_formula_units_Z            1
_cell_length_a                   12.3677(12)
_cell_length_b                   12.7886(12)
_cell_length_c                   14.2243(13)
_cell_measurement_reflns_used    1399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0090
_cell_measurement_theta_min      2.4310
_cell_volume                     1816.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.5356
_diffrn_measurement_details
;
  1 omega  -55.00   55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443   19.0000   60.0000 110

  2 omega  -39.00   43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443   57.0000  120.0000 82

  3 omega  -25.00   24.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -99.0000    0.0000 49

  4 omega  -20.00    6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -99.0000 -150.0000 26

  5 omega  -82.00   -1.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3443  -57.0000 -120.0000 81

  6 omega   49.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6568  179.0000  -90.0000 45
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0457930000
_diffrn_orient_matrix_UB_12      -0.0528676000
_diffrn_orient_matrix_UB_13      -0.0469226000
_diffrn_orient_matrix_UB_21      -0.0382871000
_diffrn_orient_matrix_UB_22      0.0321911000
_diffrn_orient_matrix_UB_23      -0.0230115000
_diffrn_orient_matrix_UB_31      0.0300372000
_diffrn_orient_matrix_UB_32      0.0028373000
_diffrn_orient_matrix_UB_33      -0.0321390000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.1747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     675
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+6.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                3449
_reflns_number_total             6397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04805b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7038347--7038348.cif.'
_cod_original_cell_volume        1816.5(3)
_cod_database_code               7038348
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Cu1 Cu 0.98810(9) 0.51618(9) 0.89546(9) 0.0283(3) Uani 1 1 d U
O1 O 0.9584(5) 0.3939(5) 0.9410(4) 0.0327(13) Uani 1 1 d U
N7 N 1.1907(6) 0.5126(7) 0.9266(6) 0.043(2) Uani 1 1 d .
N1 N 0.7844(5) 0.7343(6) 0.5383(6) 0.0321(17) Uani 1 1 d .
N3 N 0.9898(5) 0.6969(6) 0.5751(5) 0.0276(15) Uani 1 1 d .
N6 N 0.9603(6) 0.6404(6) 0.8425(5) 0.0318(17) Uani 1 1 d .
N5 N 0.9262(5) 0.7297(6) 0.7265(5) 0.0268(15) Uani 1 1 d .
N4 N 1.0270(6) 0.5952(7) 0.4326(6) 0.0419(19) Uani 1 1 d .
N2 N 0.5756(7) 0.6423(8) 0.4184(7) 0.059(2) Uani 1 1 d .
C12 C 1.3339(8) 0.7632(9) 0.7658(8) 0.0449(18) Uani 1 1 d U
C30 C 1.2623(8) 0.4967(9) 1.0174(8) 0.053(2) Uani 1 1 d U
H30A H 1.2287 0.4886 1.0626 0.064 Uiso 1 1 calc R
C32 C 1.3610(9) 0.5201(11) 0.8908(9) 0.066(2) Uani 1 1 d U
H32A H 1.3914 0.5285 0.8435 0.079 Uiso 1 1 calc R
C31 C 1.2405(8) 0.5260(10) 0.8651(9) 0.062(2) Uani 1 1 d U
H31A H 1.1934 0.5399 0.8016 0.074 Uiso 1 1 calc R
C29 C 1.3839(8) 0.4910(10) 1.0515(9) 0.054(2) Uani 1 1 d U
C28 C 1.4351(8) 0.5023(10) 0.9840(8) 0.050(2) Uani 1 1 d U
C24 C 0.9152(7) 0.7314(7) 0.8800(7) 0.0286(15) Uani 1 1 d U
C1 C 0.7419(8) 0.7872(8) 0.4648(7) 0.0409(16) Uani 1 1 d U
C16 C 0.9439(8) 0.6304(8) 0.4611(7) 0.0399(17) Uani 1 1 d U
H16A H 0.8596 0.6106 0.4062 0.048 Uiso 1 1 calc R
C19 C 0.8934(7) 0.7876(7) 0.8080(7) 0.0286(14) Uani 1 1 d U
C21 C 0.8239(7) 0.9202(8) 0.9135(7) 0.0355(16) Uani 1 1 d U
C22 C 0.8420(7) 0.8604(8) 0.9855(7) 0.0361(16) Uani 1 1 d U
C20 C 0.8493(7) 0.8815(7) 0.8248(7) 0.0326(15) Uani 1 1 d U
H20A H 0.8366 0.9188 0.7768 0.039 Uiso 1 1 calc R
C10 C 1.1175(7) 0.7075(8) 0.6265(7) 0.0324(15) Uani 1 1 d U
C27 C 0.8164(8) 0.9045(9) 1.0850(8) 0.050(2) Uani 1 1 d U
H27A H 0.8332 0.8555 1.1246 0.060 Uiso 1 1 calc R
H27B H 0.7299 0.9027 1.0554 0.060 Uiso 1 1 calc R
H27C H 0.8701 0.9832 1.1379 0.060 Uiso 1 1 calc R
C23 C 0.8874(7) 0.7687(8) 0.9684(7) 0.0341(16) Uani 1 1 d U
H23A H 0.9000 0.7306 1.0158 0.041 Uiso 1 1 calc R
C11 C 1.2145(7) 0.7672(8) 0.7412(7) 0.0381(16) Uani 1 1 d U
H11A H 1.1989 0.8084 0.7994 0.046 Uiso 1 1 calc R
C2 C 0.8005(8) 0.8761(9) 0.4537(8) 0.0461(18) Uani 1 1 d U
H2A H 0.8868 0.9129 0.5021 0.055 Uiso 1 1 calc R
C13 C 1.3562(8) 0.6997(9) 0.6759(8) 0.0439(18) Uani 1 1 d U
C5 C 0.5428(9) 0.7650(10) 0.3060(9) 0.061(2) Uani 1 1 d U
H5A H 0.4565 0.7284 0.2575 0.073 Uiso 1 1 calc R
C6 C 0.6122(8) 0.7281(9) 0.3895(8) 0.0477(18) Uani 1 1 d U
C3 C 0.7311(9) 0.9107(9) 0.3706(8) 0.0523(19) Uani 1 1 d U
C4 C 0.6002(9) 0.8531(10) 0.2953(9) 0.057(2) Uani 1 1 d U
C26 C 0.7788(8) 1.0268(8) 0.9361(8) 0.050(2) Uani 1 1 d U
H26A H 0.7717 1.0559 0.8803 0.060 Uiso 1 1 calc R
H26B H 0.8382 1.0864 1.0125 0.060 Uiso 1 1 calc R
H26C H 0.6981 1.0057 0.9297 0.060 Uiso 1 1 calc R
C9 C 0.5253(11) 0.8913(12) 0.2024(10) 0.087(3) Uani 1 1 d U
H9A H 0.4386 0.8444 0.1589 0.104 Uiso 1 1 calc R
H9B H 0.5588 0.8816 0.1515 0.104 Uiso 1 1 calc R
H9C H 0.5315 0.9720 0.2383 0.104 Uiso 1 1 calc R
C17 C 1.4899(8) 0.6989(11) 0.7060(10) 0.073(3) Uani 1 1 d U
H17A H 1.4902 0.6527 0.6370 0.087 Uiso 1 1 calc R
H17B H 1.5207 0.6661 0.7603 0.087 Uiso 1 1 calc R
H17C H 1.5431 0.7774 0.7395 0.087 Uiso 1 1 calc R
C8 C 0.7955(10) 1.0114(10) 0.3622(10) 0.075(3) Uani 1 1 d U
H8A H 0.8835 1.0398 0.4193 0.090 Uiso 1 1 calc R
H8B H 0.7584 1.0729 0.3756 0.090 Uiso 1 1 calc R
H8C H 0.7858 0.9859 0.2865 0.090 Uiso 1 1 calc R
C18 C 1.4411(9) 0.8302(10) 0.8894(9) 0.068(3) Uani 1 1 d U
H18A H 1.4090 0.8679 0.9379 0.082 Uiso 1 1 calc R
H18B H 1.5019 0.8880 0.8934 0.082 Uiso 1 1 calc R
H18C H 1.4805 0.7772 0.9152 0.082 Uiso 1 1 calc R
C25 C 0.9635(7) 0.6435(7) 0.7520(7) 0.0321(15) Uani 1 1 d U
H25A H 0.9895 0.5906 0.7096 0.039 Uiso 1 1 calc R
N8 N 0.8825(6) 0.3850(6) 0.7348(6) 0.0359(16) Uani 1 1 d U
C14 C 1.2603(7) 0.6430(8) 0.5644(8) 0.0409(17) Uani 1 1 d U
H14A H 1.2757 0.6028 0.5058 0.049 Uiso 1 1 calc R
C33 C 0.8610(9) 0.2918(8) 0.8484(8) 0.055(2) Uani 1 1 d DU
H33A H 0.8070 0.2418 0.8552 0.066 Uiso 1 1 calc R
C35 C 0.7433(10) 0.1804(11) 0.6303(10) 0.088(3) Uani 1 1 d DU
H35A H 0.7627 0.1645 0.5687 0.106 Uiso 1 1 calc R
H35B H 0.6730 0.2118 0.6107 0.106 Uiso 1 1 calc R
C15 C 1.1393(7) 0.6456(8) 0.5388(7) 0.0337(16) Uani 1 1 d U
C7 C 0.6829(8) 0.6508(9) 0.5072(8) 0.0473(18) Uani 1 1 d U
H7A H 0.6869 0.6027 0.5443 0.057 Uiso 1 1 calc R
B1 B 0.9198(8) 0.7630(8) 0.6296(7) 0.027(2) Uani 1 1 d .
H1 H 0.9605 0.8454 0.6630 0.032 Uiso 1 1 d R
C36 C 0.6991(14) 0.0642(12) 0.6304(13) 0.129(5) Uani 1 1 d U
H36A H 0.6260 0.0135 0.5568 0.154 Uiso 1 1 calc R
H36B H 0.6782 0.0774 0.6902 0.154 Uiso 1 1 calc R
H36C H 0.7651 0.0285 0.6442 0.154 Uiso 1 1 calc R
C34 C 0.8574(12) 0.2763(13) 0.7416(13) 0.028(2) Uiso 0.50 1 d PDU
N8A N 0.9545(11) 0.2247(17) 0.7362(11) 0.106(5) Uani 0.50 1 d PDU
O1W O 0.6679(6) 0.4866(7) 0.6761(7) 0.080(2) 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 Cu1 39.23(16) . 2_767
O1 Cu1 Cu1 38.68(15) 2_767 2_767
O1 Cu1 O1 77.9(3) . 2_767
O1 Cu1 N7 96.3(2) . .
O1 Cu1 N7 95.8(2) 2_767 .
O1 Cu1 N6 160.1(2) . .
O1 Cu1 N8 156.6(2) 2_767 .
O1 Cu1 N8 83.0(2) . .
N7 Cu1 Cu1 97.79(17) . 2_767
N6 Cu1 Cu1 134.86(19) . 2_767
N6 Cu1 O1 99.3(2) . 2_767
N6 Cu1 N7 103.6(2) . .
N6 Cu1 N8 94.1(3) . .
N8 Cu1 Cu1 121.03(18) . 2_767
N8 Cu1 N7 99.6(3) . .
Cu1 O1 Cu1 102.1(3) . 2_767
C33 O1 Cu1 135.5(4) . 2_767
C33 O1 Cu1 113.1(4) . .
C30 N7 Cu1 115.9(5) . .
C31 N7 Cu1 127.8(6) . .
C31 N7 C30 116.4(7) . .
C1 N1 B1 125.5(6) . .
C7 N1 C1 105.9(7) . .
C7 N1 B1 128.5(6) . .
C16 N3 C10 104.3(6) . .
C16 N3 B1 126.6(6) . .
C10 N3 B1 128.3(7) . .
C24 N6 Cu1 127.9(4) . .
C25 N6 Cu1 126.1(6) . .
C25 N6 C24 105.3(6) . .
C19 N5 C25 105.5(6) . .
C19 N5 B1 125.2(6) . .
C25 N5 B1 129.3(6) . .
C16 N4 C15 102.9(7) . .
C7 N2 C6 103.6(7) . .
C11 C12 C18 118.7(9) . .
C13 C12 C11 120.4(8) . .
C13 C12 C18 120.9(8) . .
N7 C30 H30A 117.2 . .
N7 C30 C29 125.6(8) . .
C29 C30 H30A 117.2 . .
C31 C32 H32A 119.4 . .
C28 C32 H32A 119.4 . .
C28 C32 C31 121.2(8) . .
N7 C31 C32 122.7(9) . .
N7 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C30 C29 C28 117.7(8) . .
C32 C28 C29 116.5(7) . .
C32 C28 C28 123.0(9) . 2_867
C29 C28 C28 120.5(10) . 2_867
N6 C24 C19 108.4(6) . .
N6 C24 C23 132.0(7) . .
C23 C24 C19 119.5(7) . .
N1 C1 C6 106.1(7) . .
C2 C1 N1 133.2(8) . .
C2 C1 C6 120.7(7) . .
N3 C16 H16A 122.1 . .
N4 C16 N3 115.8(7) . .
N4 C16 H16A 122.1 . .
N5 C19 C24 106.6(6) . .
C20 C19 N5 131.9(6) . .
C20 C19 C24 121.5(7) . .
C22 C21 C26 120.2(7) . .
C20 C21 C22 119.7(8) . .
C20 C21 C26 120.1(7) . .
C21 C22 C27 119.7(8) . .
C23 C22 C21 120.1(7) . .
C23 C22 C27 120.1(7) . .
C19 C20 C21 119.2(7) . .
C19 C20 H20A 120.4 . .
C21 C20 H20A 120.4 . .
N3 C10 C11 131.3(7) . .
C15 C10 N3 107.0(7) . .
C15 C10 C11 121.6(7) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C23 H23A 120.0 . .
C22 C23 C24 119.9(7) . .
C22 C23 H23A 120.0 . .
C12 C11 C10 117.9(8) . .
C12 C11 H11A 121.0 . .
C10 C11 H11A 121.0 . .
C1 C2 H2A 120.2 . .
C1 C2 C3 119.7(8) . .
C3 C2 H2A 120.2 . .
C12 C13 C17 119.0(8) . .
C14 C13 C12 120.6(7) . .
C14 C13 C17 120.4(8) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C4 C5 C6 120.6(9) . .
C1 C6 N2 109.6(7) . .
C5 C6 N2 131.5(9) . .
C5 C6 C1 118.9(9) . .
C2 C3 C4 120.2(8) . .
C2 C3 C8 119.2(9) . .
C8 C3 C4 120.6(8) . .
C5 C4 C3 119.9(8) . .
C5 C4 C9 120.6(10) . .
C3 C4 C9 119.5(9) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C25 N5 114.2(7) . .
N6 C25 H25A 122.9 . .
N5 C25 H25A 122.9 . .
C34 N8 Cu1 109.7(7) . .
C13 C14 H14A 120.3 . .
C13 C14 C15 119.5(8) . .
C15 C14 H14A 120.3 . .
O1 C33 H33A 124.9 . .
O1 C33 C34 110.2(8) . .
C34 C33 H33A 124.9 . .
H35A C35 H35B 107.1 . .
C36 C35 H35A 107.8 . .
C36 C35 H35B 107.8 . .
C34 C35 H35A 107.8 . .
C34 C35 H35B 107.8 . .
C34 C35 C36 118.1(10) . .
C10 C15 N4 110.0(6) . .
C10 C15 C14 119.9(8) . .
C14 C15 N4 130.1(8) . .
N1 C7 H7A 122.7 . .
N2 C7 N1 114.7(8) . .
N2 C7 H7A 122.7 . .
N1 B1 N3 110.2(7) . .
N1 B1 N5 110.4(6) . .
N1 B1 H1 109.1 . .
N3 B1 H1 108.8 . .
N5 B1 N3 109.5(6) . .
N5 B1 H1 108.8 . .
C35 C36 H36A 109.4 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N8 C34 C33 112.2(10) . .
N8 C34 C35 113.0(10) . .
N8 C34 N8A 107.6(13) . .
C33 C34 C35 116.2(10) . .
C33 C34 N8A 108.3(9) . .
N8A C34 C35 98.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 3.0348(17) 2_767
Cu1 O1 1.940(5) .
Cu1 O1 1.963(5) 2_767
Cu1 N7 2.357(6) .
Cu1 N6 1.980(6) .
Cu1 N8 2.016(7) .
O1 Cu1 1.963(5) 2_767
O1 C33 1.412(10) .
N7 C30 1.313(10) .
N7 C31 1.311(10) .
N1 C1 1.383(9) .
N1 C7 1.342(10) .
N1 B1 1.512(10) .
N3 C16 1.354(10) .
N3 C10 1.391(9) .
N3 B1 1.538(10) .
N6 C24 1.391(10) .
N6 C25 1.318(9) .
N5 C19 1.396(9) .
N5 C25 1.342(9) .
N5 B1 1.551(9) .
N4 C16 1.328(10) .
N4 C15 1.396(10) .
N2 C6 1.389(11) .
N2 C7 1.340(10) .
C12 C11 1.376(11) .
C12 C13 1.422(12) .
C12 C18 1.513(13) .
C30 H30A 0.9300 .
C30 C29 1.386(11) .
C32 H32A 0.9300 .
C32 C31 1.390(12) .
C32 C28 1.361(12) .
C31 H31A 0.9300 .
C29 C28 1.393(11) .
C28 C28 1.482(15) 2_867
C24 C19 1.394(9) .
C24 C23 1.390(10) .
C1 C2 1.369(11) .
C1 C6 1.407(12) .
C16 H16A 0.9300 .
C19 C20 1.365(11) .
C21 C22 1.435(11) .
C21 C20 1.374(10) .
C21 C26 1.519(12) .
C22 C27 1.519(11) .
C22 C23 1.350(11) .
C20 H20A 0.9300 .
C10 C11 1.393(11) .
C10 C15 1.388(11) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C23 H23A 0.9300 .
C11 H11A 0.9300 .
C2 H2A 0.9300 .
C2 C3 1.377(11) .
C13 C17 1.520(11) .
C13 C14 1.359(12) .
C5 H5A 0.9300 .
C5 C6 1.401(12) .
C5 C4 1.351(13) .
C3 C4 1.416(13) .
C3 C8 1.503(13) .
C4 C9 1.526(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C25 H25A 0.9300 .
N8 C34 1.434(15) .
C14 H14A 0.9300 .
C14 C15 1.386(10) .
C33 H33A 0.9300 .
C33 C34 1.443(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.524(16) .
C35 C34 1.536(18) .
C7 H7A 0.9300 .
B1 H1 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C34 N8A 1.453(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 Cu1 O1 C33 152.2(6) 2_767 .
Cu1 Cu1 N7 C30 1.2(8) 2_767 .
Cu1 Cu1 N7 C31 -178.0(9) 2_767 .
Cu1 Cu1 N6 C24 -17.1(8) 2_767 .
Cu1 Cu1 N6 C25 173.6(5) 2_767 .
Cu1 Cu1 N8 C34 -16.7(6) 2_767 .
Cu1 O1 C33 C34 32.2(8) . .
Cu1 O1 C33 C34 171.6(5) 2_767 .
Cu1 N7 C30 C29 179.6(9) . .
Cu1 N7 C31 C32 -178.8(9) . .
Cu1 N6 C24 C19 -171.4(5) . .
Cu1 N6 C24 C23 6.3(13) . .
Cu1 N6 C25 N5 172.1(5) . .
Cu1 N8 C34 C33 26.1(9) . .
Cu1 N8 C34 C35 159.9(7) . .
Cu1 N8 C34 N8A -92.9(10) . .
O1 Cu1 O1 Cu1 0.0 2_767 2_767
O1 Cu1 O1 C33 152.2(6) 2_767 .
O1 Cu1 N7 C30 40.1(8) 2_767 .
O1 Cu1 N7 C30 -38.3(8) . .
O1 Cu1 N7 C31 142.5(9) . .
O1 Cu1 N7 C31 -139.1(9) 2_767 .
O1 Cu1 N6 C24 45.4(12) . .
O1 Cu1 N6 C24 -34.7(7) 2_767 .
O1 Cu1 N6 C25 -123.9(8) . .
O1 Cu1 N6 C25 156.0(6) 2_767 .
O1 Cu1 N8 C34 -42.1(9) 2_767 .
O1 Cu1 N8 C34 -6.7(6) . .
O1 C33 C34 N8 -38.2(10) . .
O1 C33 C34 C35 -170.4(9) . .
O1 C33 C34 N8A 80.4(13) . .
N7 Cu1 O1 Cu1 94.6(3) . 2_767
N7 Cu1 O1 C33 -113.2(5) . .
N7 Cu1 N6 C24 -133.0(6) . .
N7 Cu1 N6 C25 57.7(7) . .
N7 Cu1 N8 C34 88.5(6) . .
N7 C30 C29 C28 -0.3(18) . .
N1 C1 C2 C3 -179.6(9) . .
N1 C1 C6 N2 1.3(11) . .
N1 C1 C6 C5 178.7(8) . .
N3 C10 C11 C12 -178.8(8) . .
N3 C10 C15 N4 -0.3(9) . .
N3 C10 C15 C14 178.5(7) . .
N6 Cu1 O1 Cu1 -83.8(8) . 2_767
N6 Cu1 O1 C33 68.3(10) . .
N6 Cu1 N7 C30 141.1(7) . .
N6 Cu1 N7 C31 -38.0(9) . .
N6 Cu1 N8 C34 -167.0(6) . .
N6 C24 C19 N5 -0.1(9) . .
N6 C24 C19 C20 -179.6(7) . .
N6 C24 C23 C22 -178.9(8) . .
N5 C19 C20 C21 179.7(8) . .
C12 C13 C14 C15 -1.2(13) . .
C30 N7 C31 C32 2.0(16) . .
C30 C29 C28 C32 1.0(16) . .
C30 C29 C28 C28 179.7(12) . 2_867
C31 N7 C30 C29 -1.2(17) . .
C31 C32 C28 C29 -0.2(18) . .
C31 C32 C28 C28 -178.8(13) . 2_867
C28 C32 C31 N7 -1.4(19) . .
C24 N6 C25 N5 0.9(9) . .
C24 C19 C20 C21 -1.1(12) . .
C1 N1 C7 N2 0.4(11) . .
C1 N1 B1 N3 -83.5(10) . .
C1 N1 B1 N5 155.4(8) . .
C1 C2 C3 C4 -1.2(15) . .
C1 C2 C3 C8 177.6(9) . .
C16 N3 C10 C11 178.7(9) . .
C16 N3 C10 C15 -0.3(8) . .
C16 N3 B1 N1 5.7(10) . .
C16 N3 B1 N5 127.4(8) . .
C16 N4 C15 C10 0.8(9) . .
C16 N4 C15 C14 -177.9(8) . .
C19 N5 C25 N6 -1.0(9) . .
C19 N5 B1 N1 -70.7(10) . .
C19 N5 B1 N3 167.8(7) . .
C19 C24 C23 C22 -1.4(12) . .
C21 C22 C23 C24 -0.8(13) . .
C22 C21 C20 C19 -1.1(12) . .
C20 C21 C22 C27 178.8(8) . .
C20 C21 C22 C23 2.0(13) . .
C10 N3 C16 N4 0.9(10) . .
C10 N3 B1 N1 173.2(6) . .
C10 N3 B1 N5 -65.1(9) . .
C27 C22 C23 C24 -177.5(7) . .
C23 C24 C19 N5 -178.2(7) . .
C23 C24 C19 C20 2.3(12) . .
C11 C12 C13 C17 179.0(9) . .
C11 C12 C13 C14 0.7(14) . .
C11 C10 C15 N4 -179.5(7) . .
C11 C10 C15 C14 -0.6(12) . .
C2 C1 C6 N2 180.0(8) . .
C2 C1 C6 C5 -2.6(14) . .
C2 C3 C4 C5 0.8(16) . .
C2 C3 C4 C9 -179.0(10) . .
C13 C12 C11 C10 -0.1(13) . .
C13 C14 C15 N4 179.8(8) . .
C13 C14 C15 C10 1.2(13) . .
C6 N2 C7 N1 0.5(11) . .
C6 C1 C2 C3 2.2(14) . .
C6 C5 C4 C3 -1.3(17) . .
C6 C5 C4 C9 178.5(10) . .
C4 C5 C6 N2 178.9(10) . .
C4 C5 C6 C1 2.2(16) . .
C26 C21 C22 C27 -0.3(12) . .
C26 C21 C22 C23 -177.1(8) . .
C26 C21 C20 C19 178.0(8) . .
C17 C13 C14 C15 -179.5(8) . .
C8 C3 C4 C5 -178.0(10) . .
C8 C3 C4 C9 2.2(16) . .
C18 C12 C11 C10 178.3(8) . .
C18 C12 C13 C17 0.6(14) . .
C18 C12 C13 C14 -177.7(9) . .
C25 N6 C24 C19 -0.4(9) . .
C25 N6 C24 C23 177.4(9) . .
C25 N5 C19 C24 0.6(8) . .
C25 N5 C19 C20 180.0(9) . .
C25 N5 B1 N1 110.0(9) . .
C25 N5 B1 N3 -11.6(11) . .
N8 Cu1 O1 Cu1 -166.4(3) . 2_767
N8 Cu1 O1 C33 -14.2(5) . .
N8 Cu1 N7 C30 -122.3(7) . .
N8 Cu1 N7 C31 58.6(9) . .
N8 Cu1 N6 C24 126.0(7) . .
N8 Cu1 N6 C25 -43.2(7) . .
C15 N4 C16 N3 -1.1(10) . .
C15 C10 C11 C12 0.1(12) . .
C7 N1 C1 C2 -179.4(10) . .
C7 N1 C1 C6 -1.0(10) . .
C7 N1 B1 N3 92.7(9) . .
C7 N1 B1 N5 -28.4(12) . .
C7 N2 C6 C1 -1.1(11) . .
C7 N2 C6 C5 -178.0(11) . .
B1 N1 C1 C2 -2.5(16) . .
B1 N1 C1 C6 175.9(8) . .
B1 N1 C7 N2 -176.4(8) . .
B1 N3 C16 N4 170.8(7) . .
B1 N3 C10 C11 9.1(13) . .
B1 N3 C10 C15 -170.0(7) . .
B1 N5 C19 C24 -178.8(7) . .
B1 N5 C19 C20 0.5(13) . .
B1 N5 C25 N6 178.5(7) . .
C36 C35 C34 N8 -174.3(12) . .
C36 C35 C34 C33 -42.5(14) . .
C36 C35 C34 N8A 72.6(16) . .
