# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn4064
_database_code_depnum_ccdc_archive 'CCDC 1449926'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Co-BTM-AG
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Co N36'
_chemical_formula_weight         734.63

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   10.859(2)
_cell_length_b                   15.719(3)
_cell_length_c                   17.294(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.957(3)
_cell_angle_gamma                90.00
_cell_volume                     2898.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10214
_cell_measurement_theta_min      2.054
_cell_measurement_theta_max      29.114

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25540
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         29.13
_reflns_number_total             7745
_reflns_number_gt                7027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0960P)²+1.3600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7745
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.48826(3) 0.254259(17) 0.174437(17) 0.01587(11) Uani 1 1 d . . .
N1 N 0.59058(17) 0.31702(11) 0.11536(11) 0.0188(4) Uani 1 1 d . . .
N2 N 0.68540(18) 0.28172(13) 0.08536(11) 0.0216(4) Uani 1 1 d . . .
N3 N 0.73555(19) 0.34154(13) 0.04974(13) 0.0261(4) Uani 1 1 d . . .
N4 N 0.6754(2) 0.41666(13) 0.05392(13) 0.0258(4) Uani 1 1 d . . .
N5 N 0.26454(19) 0.46198(13) 0.11262(12) 0.0244(4) Uani 1 1 d . . .
N6 N 0.18147(19) 0.40336(13) 0.12882(12) 0.0248(4) Uani 1 1 d . . .
N7 N 0.23908(18) 0.33192(12) 0.15159(12) 0.0216(4) Uani 1 1 d . . .
N8 N 0.36250(17) 0.34258(12) 0.15089(11) 0.0184(4) Uani 1 1 d . . .
N9 N 0.56498(17) 0.30938(11) 0.27171(11) 0.0185(4) Uani 1 1 d . . .
N10 N 0.63357(19) 0.38148(12) 0.27530(12) 0.0240(4) Uani 1 1 d . . .
N11 N 0.6824(2) 0.39542(13) 0.34972(13) 0.0274(4) Uani 1 1 d . . .
N12 N 0.64694(19) 0.33414(13) 0.39593(12) 0.0259(4) Uani 1 1 d . . .
N13 N 0.31897(19) 0.12348(13) 0.32984(12) 0.0245(4) Uani 1 1 d . . .
N14 N 0.24177(19) 0.10818(12) 0.26055(12) 0.0248(4) Uani 1 1 d . . .
N15 N 0.28156(18) 0.14686(12) 0.20288(12) 0.0221(4) Uani 1 1 d . . .
N16 N 0.38822(17) 0.18880(11) 0.23410(11) 0.0178(4) Uani 1 1 d . . .
N17 N 0.41589(17) 0.19659(12) 0.07934(11) 0.0190(4) Uani 1 1 d . . .
N18 N 0.3466(2) 0.23546(13) 0.01602(12) 0.0248(4) Uani 1 1 d . . .
N19 N 0.3119(2) 0.17701(14) -0.03746(13) 0.0302(5) Uani 1 1 d . . .
N20 N 0.3576(2) 0.09952(14) -0.01108(12) 0.0278(4) Uani 1 1 d . . .
N21 N 0.7157(2) 0.04813(13) 0.18612(13) 0.0277(4) Uani 1 1 d . . .
N22 N 0.7915(2) 0.10570(14) 0.23050(13) 0.0275(4) Uani 1 1 d . . .
N23 N 0.73136(18) 0.17676(13) 0.23503(12) 0.0228(4) Uani 1 1 d . . .
N24 N 0.61332(17) 0.16624(11) 0.19423(11) 0.0184(4) Uani 1 1 d . . .
N25 N 0.1193(2) 0.69432(13) 0.08819(14) 0.0259(4) Uani 1 1 d . . .
N26 N 0.08432(19) 0.60753(13) 0.08452(13) 0.0239(4) Uani 1 1 d . . .
N27 N -0.0689(2) 0.50651(15) 0.07897(15) 0.0309(5) Uani 1 1 d . . .
N28 N -0.1217(2) 0.64871(16) 0.06458(15) 0.0321(5) Uani 1 1 d . . .
N29 N 0.1459(2) 0.30589(13) 0.30597(14) 0.0268(4) Uani 1 1 d . . .
N30 N 0.12256(19) 0.39411(13) 0.30156(12) 0.0237(4) Uani 1 1 d . . .
N31 N -0.0183(2) 0.50280(15) 0.27350(16) 0.0334(5) Uani 1 1 d . . .
N32 N -0.0866(2) 0.36257(17) 0.26058(16) 0.0363(5) Uani 1 1 d . . .
N33 N 0.8405(2) 0.05121(14) 0.01146(14) 0.0288(5) Uani 1 1 d . . .
N34 N 0.8592(2) 0.13153(14) 0.04831(13) 0.0278(4) Uani 1 1 d . . .
N35 N 0.9914(2) 0.23244(16) 0.11405(17) 0.0363(6) Uani 1 1 d . . .
N36 N 1.0732(2) 0.11445(16) 0.06380(15) 0.0315(5) Uani 1 1 d . . .
C1 C 0.5862(2) 0.39930(14) 0.09489(14) 0.0212(4) Uani 1 1 d . . .
C2 C 0.4954(2) 0.46215(14) 0.11538(15) 0.0247(5) Uani 1 1 d . . .
H2A H 0.4774 0.5053 0.0730 0.030 Uiso 1 1 calc R . .
H2B H 0.5340 0.4918 0.1646 0.030 Uiso 1 1 calc R . .
C3 C 0.3750(2) 0.42245(14) 0.12636(13) 0.0203(4) Uani 1 1 d . . .
C4 C 0.5755(2) 0.28213(14) 0.34597(13) 0.0203(4) Uani 1 1 d . . .
C5 C 0.5203(2) 0.20184(16) 0.37006(14) 0.0248(5) Uani 1 1 d . . .
H5A H 0.4952 0.2108 0.4216 0.030 Uiso 1 1 calc R . .
H5B H 0.5849 0.1567 0.3768 0.030 Uiso 1 1 calc R . .
C6 C 0.4089(2) 0.17274(14) 0.31174(13) 0.0194(4) Uani 1 1 d . . .
C7 C 0.4219(2) 0.11420(14) 0.06108(13) 0.0211(4) Uani 1 1 d . . .
C8 C 0.4927(2) 0.04942(14) 0.11489(15) 0.0241(5) Uani 1 1 d . . .
H8A H 0.4377 0.0258 0.1492 0.029 Uiso 1 1 calc R . .
H8B H 0.5178 0.0022 0.0834 0.029 Uiso 1 1 calc R . .
C9 C 0.6064(2) 0.08705(14) 0.16458(14) 0.0212(4) Uani 1 1 d . . .
C10 C -0.0361(2) 0.58765(15) 0.07652(13) 0.0227(4) Uani 1 1 d . . .
C11 C 0.0049(2) 0.42007(16) 0.27887(14) 0.0250(5) Uani 1 1 d . . .
C12 C 0.9746(2) 0.15899(16) 0.07508(14) 0.0248(5) Uani 1 1 d . . .
H25A H 0.169(4) 0.707(2) 0.140(2) 0.058(11) Uiso 1 1 d . . .
H25B H 0.165(3) 0.698(2) 0.046(2) 0.046(10) Uiso 1 1 d . . .
H26 H 0.137(3) 0.569(2) 0.0905(18) 0.030(8) Uiso 1 1 d . . .
H27A H -0.147(3) 0.4904(19) 0.0655(18) 0.027(7) Uiso 1 1 d . . .
H27B H -0.012(3) 0.470(2) 0.0910(19) 0.037(9) Uiso 1 1 d . . .
H28A H -0.092(3) 0.699(2) 0.067(2) 0.040(9) Uiso 1 1 d . . .
H28B H -0.199(3) 0.637(2) 0.0728(19) 0.036(8) Uiso 1 1 d . . .
H29A H 0.180(3) 0.286(2) 0.265(2) 0.046(10) Uiso 1 1 d . . .
H29B H 0.204(3) 0.298(2) 0.351(2) 0.049(10) Uiso 1 1 d . . .
H30 H 0.181(3) 0.436(2) 0.3080(19) 0.038(9) Uiso 1 1 d . . .
H31A H -0.091(3) 0.520(2) 0.258(2) 0.039(9) Uiso 1 1 d . . .
H31B H 0.040(3) 0.543(2) 0.274(2) 0.048(10) Uiso 1 1 d . . .
H32A H -0.174(4) 0.381(2) 0.258(2) 0.054(11) Uiso 1 1 d . . .
H32B H -0.066(4) 0.310(2) 0.278(2) 0.055(11) Uiso 1 1 d . . .
H33A H 0.792(3) 0.021(2) 0.0371(19) 0.033(8) Uiso 1 1 d . . .
H33B H 0.803(4) 0.056(2) -0.040(2) 0.055(11) Uiso 1 1 d . . .
H34 H 0.797(3) 0.168(2) 0.048(2) 0.037(9) Uiso 1 1 d . . .
H35A H 1.061(3) 0.2544(19) 0.125(2) 0.033(9) Uiso 1 1 d . . .
H35B H 0.921(3) 0.262(2) 0.120(2) 0.041(10) Uiso 1 1 d . . .
H36A H 1.145(4) 0.127(2) 0.092(2) 0.046(10) Uiso 1 1 d . . .
H36B H 1.059(3) 0.068(2) 0.042(2) 0.041(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Co1 N17 1.9112(18) . ?
Co1 N1 1.9192(19) . ?
Co1 N24 1.9233(18) . ?
Co1 N16 1.9312(19) . ?
Co1 N9 1.9344(19) . ?
Co1 N8 1.9358(18) . ?
N1 C1 1.339(3) . ?
N1 N2 1.357(3) . ?
N2 N3 1.299(3) . ?
N3 N4 1.358(3) . ?
N4 C1 1.332(3) . ?
N5 C3 1.332(3) . ?
N5 N6 1.355(3) . ?
N6 N7 1.309(3) . ?
N7 N8 1.353(3) . ?
N8 C3 1.340(3) . ?
N9 C4 1.338(3) . ?
N9 N10 1.351(3) . ?
N10 N11 1.314(3) . ?
N11 N12 1.353(3) . ?
N12 C4 1.327(3) . ?
N13 C6 1.329(3) . ?
N13 N14 1.347(3) . ?
N14 N15 1.309(3) . ?
N15 N16 1.353(3) . ?
N16 C6 1.343(3) . ?
N17 C7 1.338(3) . ?
N17 N18 1.351(3) . ?
N18 N19 1.307(3) . ?
N19 N20 1.361(3) . ?
N20 C7 1.329(3) . ?
N21 C9 1.324(3) . ?
N21 N22 1.359(3) . ?
N22 N23 1.304(3) . ?
N23 N24 1.351(3) . ?
N24 C9 1.343(3) . ?
N25 N26 1.414(3) . ?
N25 H25A 0.97(4) . ?
N25 H25B 0.96(4) . ?
N26 C10 1.326(3) . ?
N26 H26 0.82(3) . ?
N27 C10 1.327(3) . ?
N27 H27A 0.88(3) . ?
N27 H27B 0.85(3) . ?
N28 C10 1.324(3) . ?
N28 H28A 0.85(4) . ?
N28 H28B 0.89(3) . ?
N29 N30 1.409(3) . ?
N29 H29A 0.91(4) . ?
N29 H29B 0.91(4) . ?
N30 C11 1.328(3) . ?
N30 H30 0.90(3) . ?
N31 C11 1.324(3) . ?
N31 H31A 0.83(4) . ?
N31 H31B 0.90(4) . ?
N32 C11 1.336(3) . ?
N32 H32A 0.98(4) . ?
N32 H32B 0.90(4) . ?
N33 N34 1.412(3) . ?
N33 H33A 0.89(3) . ?
N33 H33B 0.92(4) . ?
N34 C12 1.323(3) . ?
N34 H34 0.88(3) . ?
N35 C12 1.332(3) . ?
N35 H35A 0.81(3) . ?
N35 H35B 0.93(3) . ?
N36 C12 1.324(3) . ?
N36 H36A 0.86(4) . ?
N36 H36B 0.83(4) . ?
C1 C2 1.486(3) . ?
C2 C3 1.493(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.491(3) . ?
C5 C6 1.492(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.490(3) . ?
C8 C9 1.486(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
N17 Co1 N1 88.32(8) . . ?
N17 Co1 N24 88.45(8) . . ?
N1 Co1 N24 90.22(8) . . ?
N17 Co1 N16 91.49(8) . . ?
N1 Co1 N16 178.58(7) . . ?
N24 Co1 N16 88.36(8) . . ?
N17 Co1 N9 178.11(8) . . ?
N1 Co1 N9 92.04(8) . . ?
N24 Co1 N9 89.70(8) . . ?
N16 Co1 N9 88.11(8) . . ?
N17 Co1 N8 90.05(8) . . ?
N1 Co1 N8 88.63(8) . . ?
N24 Co1 N8 178.14(8) . . ?
N16 Co1 N8 92.78(8) . . ?
N9 Co1 N8 91.81(8) . . ?
C1 N1 N2 106.56(18) . . ?
C1 N1 Co1 129.96(16) . . ?
N2 N1 Co1 123.48(14) . . ?
N3 N2 N1 107.60(18) . . ?
N2 N3 N4 110.78(19) . . ?
C1 N4 N3 104.82(19) . . ?
C3 N5 N6 104.97(19) . . ?
N7 N6 N5 110.28(18) . . ?
N6 N7 N8 107.97(18) . . ?
C3 N8 N7 106.20(18) . . ?
C3 N8 Co1 128.93(16) . . ?
N7 N8 Co1 124.73(14) . . ?
C4 N9 N10 106.17(18) . . ?
C4 N9 Co1 129.46(15) . . ?
N10 N9 Co1 123.94(15) . . ?
N11 N10 N9 107.53(19) . . ?
N10 N11 N12 110.66(19) . . ?
C4 N12 N11 104.5(2) . . ?
C6 N13 N14 104.78(19) . . ?
N15 N14 N13 110.80(19) . . ?
N14 N15 N16 107.68(18) . . ?
C6 N16 N15 105.97(18) . . ?
C6 N16 Co1 129.09(15) . . ?
N15 N16 Co1 124.92(15) . . ?
C7 N17 N18 106.93(18) . . ?
C7 N17 Co1 129.18(16) . . ?
N18 N17 Co1 123.89(15) . . ?
N19 N18 N17 107.26(19) . . ?
N18 N19 N20 110.8(2) . . ?
C7 N20 N19 104.62(19) . . ?
C9 N21 N22 105.40(19) . . ?
N23 N22 N21 110.36(19) . . ?
N22 N23 N24 107.47(18) . . ?
C9 N24 N23 106.95(18) . . ?
C9 N24 Co1 127.77(16) . . ?
N23 N24 Co1 124.94(14) . . ?
N26 N25 H25A 110(2) . . ?
N26 N25 H25B 102(2) . . ?
H25A N25 H25B 114(3) . . ?
C10 N26 N25 118.9(2) . . ?
C10 N26 H26 119(2) . . ?
N25 N26 H26 122(2) . . ?
C10 N27 H27A 121.4(19) . . ?
C10 N27 H27B 118(2) . . ?
H27A N27 H27B 120(3) . . ?
C10 N28 H28A 115(2) . . ?
C10 N28 H28B 118(2) . . ?
H28A N28 H28B 122(3) . . ?
N30 N29 H29A 113(2) . . ?
N30 N29 H29B 105(2) . . ?
H29A N29 H29B 107(3) . . ?
C11 N30 N29 118.1(2) . . ?
C11 N30 H30 115(2) . . ?
N29 N30 H30 126(2) . . ?
C11 N31 H31A 120(2) . . ?
C11 N31 H31B 124(2) . . ?
H31A N31 H31B 113(3) . . ?
C11 N32 H32A 119(2) . . ?
C11 N32 H32B 115(2) . . ?
H32A N32 H32B 117(3) . . ?
N34 N33 H33A 108(2) . . ?
N34 N33 H33B 111(2) . . ?
H33A N33 H33B 110(3) . . ?
C12 N34 N33 119.7(2) . . ?
C12 N34 H34 118(2) . . ?
N33 N34 H34 122(2) . . ?
C12 N35 H35A 121(2) . . ?
C12 N35 H35B 118(2) . . ?
H35A N35 H35B 120(3) . . ?
C12 N36 H36A 118(2) . . ?
C12 N36 H36B 117(2) . . ?
H36A N36 H36B 122(3) . . ?
N4 C1 N1 110.2(2) . . ?
N4 C1 C2 125.0(2) . . ?
N1 C1 C2 124.8(2) . . ?
C1 C2 C3 112.92(19) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N5 C3 N8 110.6(2) . . ?
N5 C3 C2 124.3(2) . . ?
N8 C3 C2 125.1(2) . . ?
N12 C4 N9 111.1(2) . . ?
N12 C4 C5 123.8(2) . . ?
N9 C4 C5 125.0(2) . . ?
C4 C5 C6 112.86(19) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N13 C6 N16 110.8(2) . . ?
N13 C6 C5 123.8(2) . . ?
N16 C6 C5 125.3(2) . . ?
N20 C7 N17 110.4(2) . . ?
N20 C7 C8 125.7(2) . . ?
N17 C7 C8 123.8(2) . . ?
C9 C8 C7 111.23(19) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N21 C9 N24 109.8(2) . . ?
N21 C9 C8 125.5(2) . . ?
N24 C9 C8 124.7(2) . . ?
N28 C10 N26 119.6(2) . . ?
N28 C10 N27 121.1(2) . . ?
N26 C10 N27 119.2(2) . . ?
N31 C11 N30 118.8(2) . . ?
N31 C11 N32 121.7(2) . . ?
N30 C11 N32 119.5(2) . . ?
N34 C12 N36 121.0(2) . . ?
N34 C12 N35 119.3(2) . . ?
N36 C12 N35 119.7(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N17 Co1 N1 C1 109.9(2) . . . . ?
N24 Co1 N1 C1 -161.6(2) . . . . ?
N16 Co1 N1 C1 -168(3) . . . . ?
N9 Co1 N1 C1 -71.9(2) . . . . ?
N8 Co1 N1 C1 19.9(2) . . . . ?
N17 Co1 N1 N2 -69.71(17) . . . . ?
N24 Co1 N1 N2 18.72(17) . . . . ?
N16 Co1 N1 N2 12(3) . . . . ?
N9 Co1 N1 N2 108.43(17) . . . . ?
N8 Co1 N1 N2 -159.81(17) . . . . ?
C1 N1 N2 N3 0.9(2) . . . . ?
Co1 N1 N2 N3 -179.39(15) . . . . ?
N1 N2 N3 N4 -0.9(3) . . . . ?
N2 N3 N4 C1 0.6(3) . . . . ?
C3 N5 N6 N7 0.3(3) . . . . ?
N5 N6 N7 N8 0.1(3) . . . . ?
N6 N7 N8 C3 -0.5(2) . . . . ?
N6 N7 N8 Co1 -176.65(15) . . . . ?
N17 Co1 N8 C3 -106.5(2) . . . . ?
N1 Co1 N8 C3 -18.2(2) . . . . ?
N24 Co1 N8 C3 -70(2) . . . . ?
N16 Co1 N8 C3 162.0(2) . . . . ?
N9 Co1 N8 C3 73.8(2) . . . . ?
N17 Co1 N8 N7 68.76(18) . . . . ?
N1 Co1 N8 N7 157.08(18) . . . . ?
N24 Co1 N8 N7 105(2) . . . . ?
N16 Co1 N8 N7 -22.73(18) . . . . ?
N9 Co1 N8 N7 -110.92(18) . . . . ?
N17 Co1 N9 C4 -54(2) . . . . ?
N1 Co1 N9 C4 -155.2(2) . . . . ?
N24 Co1 N9 C4 -65.0(2) . . . . ?
N16 Co1 N9 C4 23.4(2) . . . . ?
N8 Co1 N9 C4 116.1(2) . . . . ?
N17 Co1 N9 N10 117(2) . . . . ?
N1 Co1 N9 N10 16.15(18) . . . . ?
N24 Co1 N9 N10 106.37(18) . . . . ?
N16 Co1 N9 N10 -165.26(18) . . . . ?
N8 Co1 N9 N10 -72.54(18) . . . . ?
C4 N9 N10 N11 0.0(2) . . . . ?
Co1 N9 N10 N11 -173.06(15) . . . . ?
N9 N10 N11 N12 -0.4(3) . . . . ?
N10 N11 N12 C4 0.6(3) . . . . ?
C6 N13 N14 N15 -0.6(3) . . . . ?
N13 N14 N15 N16 0.3(2) . . . . ?
N14 N15 N16 C6 0.2(2) . . . . ?
N14 N15 N16 Co1 178.42(14) . . . . ?
N17 Co1 N16 C6 157.78(19) . . . . ?
N1 Co1 N16 C6 76(3) . . . . ?
N24 Co1 N16 C6 69.38(19) . . . . ?
N9 Co1 N16 C6 -20.37(19) . . . . ?
N8 Co1 N16 C6 -112.10(19) . . . . ?
N17 Co1 N16 N15 -20.01(18) . . . . ?
N1 Co1 N16 N15 -102(3) . . . . ?
N24 Co1 N16 N15 -108.41(18) . . . . ?
N9 Co1 N16 N15 161.84(18) . . . . ?
N8 Co1 N16 N15 70.12(18) . . . . ?
N1 Co1 N17 C7 115.3(2) . . . . ?
N24 Co1 N17 C7 25.0(2) . . . . ?
N16 Co1 N17 C7 -63.3(2) . . . . ?
N9 Co1 N17 C7 14(3) . . . . ?
N8 Co1 N17 C7 -156.1(2) . . . . ?
N1 Co1 N17 N18 -64.45(19) . . . . ?
N24 Co1 N17 N18 -154.72(19) . . . . ?
N16 Co1 N17 N18 116.96(19) . . . . ?
N9 Co1 N17 N18 -165(2) . . . . ?
N8 Co1 N17 N18 24.18(19) . . . . ?
C7 N17 N18 N19 0.7(3) . . . . ?
Co1 N17 N18 N19 -179.51(16) . . . . ?
N17 N18 N19 N20 -0.4(3) . . . . ?
N18 N19 N20 C7 -0.1(3) . . . . ?
C9 N21 N22 N23 -0.6(3) . . . . ?
N21 N22 N23 N24 0.9(3) . . . . ?
N22 N23 N24 C9 -0.9(2) . . . . ?
N22 N23 N24 Co1 -174.66(16) . . . . ?
N17 Co1 N24 C9 -21.4(2) . . . . ?
N1 Co1 N24 C9 -109.7(2) . . . . ?
N16 Co1 N24 C9 70.1(2) . . . . ?
N9 Co1 N24 C9 158.2(2) . . . . ?
N8 Co1 N24 C9 -58(2) . . . . ?
N17 Co1 N24 N23 151.09(18) . . . . ?
N1 Co1 N24 N23 62.78(18) . . . . ?
N16 Co1 N24 N23 -117.38(18) . . . . ?
N9 Co1 N24 N23 -29.26(18) . . . . ?
N8 Co1 N24 N23 115(2) . . . . ?
N3 N4 C1 N1 0.0(3) . . . . ?
N3 N4 C1 C2 179.7(2) . . . . ?
N2 N1 C1 N4 -0.5(3) . . . . ?
Co1 N1 C1 N4 179.76(16) . . . . ?
N2 N1 C1 C2 179.8(2) . . . . ?
Co1 N1 C1 C2 0.1(3) . . . . ?
N4 C1 C2 C3 153.0(2) . . . . ?
N1 C1 C2 C3 -27.3(3) . . . . ?
N6 N5 C3 N8 -0.6(3) . . . . ?
N6 N5 C3 C2 179.2(2) . . . . ?
N7 N8 C3 N5 0.7(3) . . . . ?
Co1 N8 C3 N5 176.62(16) . . . . ?
N7 N8 C3 C2 -179.1(2) . . . . ?
Co1 N8 C3 C2 -3.1(3) . . . . ?
C1 C2 C3 N5 -150.9(2) . . . . ?
C1 C2 C3 N8 28.9(3) . . . . ?
N11 N12 C4 N9 -0.6(3) . . . . ?
N11 N12 C4 C5 176.6(2) . . . . ?
N10 N9 C4 N12 0.4(3) . . . . ?
Co1 N9 C4 N12 172.92(15) . . . . ?
N10 N9 C4 C5 -176.8(2) . . . . ?
Co1 N9 C4 C5 -4.3(3) . . . . ?
N12 C4 C5 C6 158.2(2) . . . . ?
N9 C4 C5 C6 -24.9(3) . . . . ?
N14 N13 C6 N16 0.8(2) . . . . ?
N14 N13 C6 C5 -176.3(2) . . . . ?
N15 N16 C6 N13 -0.6(2) . . . . ?
Co1 N16 C6 N13 -178.74(15) . . . . ?
N15 N16 C6 C5 176.4(2) . . . . ?
Co1 N16 C6 C5 -1.7(3) . . . . ?
C4 C5 C6 N13 -155.3(2) . . . . ?
C4 C5 C6 N16 28.0(3) . . . . ?
N19 N20 C7 N17 0.6(3) . . . . ?
N19 N20 C7 C8 -178.8(2) . . . . ?
N18 N17 C7 N20 -0.8(3) . . . . ?
Co1 N17 C7 N20 179.42(16) . . . . ?
N18 N17 C7 C8 178.6(2) . . . . ?
Co1 N17 C7 C8 -1.2(3) . . . . ?
N20 C7 C8 C9 146.5(2) . . . . ?
N17 C7 C8 C9 -32.8(3) . . . . ?
N22 N21 C9 N24 0.1(3) . . . . ?
N22 N21 C9 C8 179.9(2) . . . . ?
N23 N24 C9 N21 0.5(3) . . . . ?
Co1 N24 C9 N21 174.04(16) . . . . ?
N23 N24 C9 C8 -179.4(2) . . . . ?
Co1 N24 C9 C8 -5.8(3) . . . . ?
C7 C8 C9 N21 -143.4(2) . . . . ?
C7 C8 C9 N24 36.4(3) . . . . ?
N25 N26 C10 N28 6.5(4) . . . . ?
N25 N26 C10 N27 -175.0(2) . . . . ?
N29 N30 C11 N31 -179.2(2) . . . . ?
N29 N30 C11 N32 -0.5(4) . . . . ?
N33 N34 C12 N36 4.0(4) . . . . ?
N33 N34 C12 N35 -175.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2906
_database_code_depnum_ccdc_archive 'CCDC 1449928'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        Cu-BTM-AG
_chemical_formula_moiety         '2(C3 H2 Cu0.5 N8), 2(C H7 N4)'
_chemical_formula_sum            'C8 H18 Cu N24'
_chemical_formula_weight         514.00
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.590(5)
_cell_length_b                   10.2064(5)
_cell_length_c                   8.269(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.10(5)
_cell_angle_gamma                90.00
_cell_volume                     934.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      29.4493
_cell_measurement_theta_min      3.3420
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3797
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.5772   77.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8897   37.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.8897  -37.0000 -120.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0077071000
_diffrn_orient_matrix_UB_12      -0.0633880000
_diffrn_orient_matrix_UB_13      0.0366616000
_diffrn_orient_matrix_UB_21      0.0626943000
_diffrn_orient_matrix_UB_22      0.0118585000
_diffrn_orient_matrix_UB_23      0.0341440000
_diffrn_orient_matrix_UB_31      -0.0099056000
_diffrn_orient_matrix_UB_32      0.0257402000
_diffrn_orient_matrix_UB_33      0.0744700000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1664
_reflns_number_total             1833
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.091
_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)+(0.0202P)²+0.8096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 1.0000 0.5000 0.0000 0.00962(12) Uani 1 2 d S . .
N2 N 0.86762(16) 0.38359(17) 0.2341(2) 0.0111(4) Uani 1 1 d . . .
N1 N 0.95662(15) 0.37131(16) 0.1589(2) 0.0093(4) Uani 1 1 d . . .
N12 N 1.28545(18) 0.53645(19) 0.4879(3) 0.0225(5) Uani 1 1 d . . .
H12A H 1.2808 0.5031 0.5804 0.027 Uiso 1 1 d R . .
H12B H 1.2149 0.5310 0.4143 0.027 Uiso 1 1 d R . .
N5 N 1.16427(15) 0.41700(16) 0.0756(2) 0.0102(4) Uani 1 1 d . . .
N6 N 1.27041(16) 0.47478(17) 0.0851(2) 0.0129(4) Uani 1 1 d . . .
C3 C 1.19155(19) 0.2937(2) 0.1297(3) 0.0100(4) Uani 1 1 d . . .
N8 N 1.30986(16) 0.27230(17) 0.1711(2) 0.0140(4) Uani 1 1 d . . .
C2 C 0.99998(18) 0.24959(19) 0.1954(3) 0.0090(4) Uani 1 1 d . . .
N7 N 1.35655(16) 0.38865(17) 0.1417(2) 0.0147(4) Uani 1 1 d . . .
N4 N 0.94119(15) 0.18548(17) 0.2878(2) 0.0109(4) Uani 1 1 d . . .
N11 N 1.31693(17) 0.66915(18) 0.5160(2) 0.0172(4) Uani 1 1 d . . .
H11 H 1.2806 0.7198 0.5721 0.021 Uiso 1 1 calc R . .
N3 N 0.85886(16) 0.27321(17) 0.3096(2) 0.0111(4) Uani 1 1 d . . .
C1 C 1.10133(19) 0.1925(2) 0.1420(3) 0.0114(4) Uani 1 1 d . . .
H1A H 1.0685 0.1496 0.0306 0.014 Uiso 1 1 calc R . .
H1B H 1.1422 0.1247 0.2246 0.014 Uiso 1 1 calc R . .
N9 N 1.42543(17) 0.84384(18) 0.4674(3) 0.0186(4) Uani 1 1 d . . .
H9A H 1.4825 0.8767 0.4290 0.022 Uiso 1 1 calc R . .
H9B H 1.3832 0.8957 0.5135 0.022 Uiso 1 1 calc R . .
N10 N 1.46516(17) 0.63683(17) 0.3871(2) 0.0157(4) Uani 1 1 d . . .
H10A H 1.5225 0.6682 0.3481 0.019 Uiso 1 1 calc R . .
H10B H 1.4492 0.5524 0.3803 0.019 Uiso 1 1 calc R . .
C4 C 1.40307(19) 0.7165(2) 0.4557(3) 0.0140(5) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 N1 2.0229(17) 3_765 ?
Cu1 N1 2.0229(17) . ?
Cu1 N5 2.0084(19) . ?
Cu1 N5 2.0084(19) 3_765 ?
N2 N1 1.358(2) . ?
N2 N3 1.307(2) . ?
N1 C2 1.341(3) . ?
N12 H12A 0.8530 . ?
N12 H12B 0.8659 . ?
N12 N11 1.404(3) . ?
N5 N6 1.345(2) . ?
N5 C3 1.342(3) . ?
N6 N7 1.309(3) . ?
C3 N8 1.330(3) . ?
C3 C1 1.494(3) . ?
N8 N7 1.356(2) . ?
C2 N4 1.335(3) . ?
C2 C1 1.490(3) . ?
N4 N3 1.358(2) . ?
N11 H11 0.8800 . ?
N11 C4 1.331(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C4 1.323(3) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C4 1.320(3) . ?

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 Cu1 N1 180.00(7) . 3_765 ?
N5 Cu1 N1 85.29(7) 3_765 3_765 ?
N5 Cu1 N1 94.71(7) . 3_765 ?
N5 Cu1 N1 85.29(7) . . ?
N5 Cu1 N1 94.71(7) 3_765 . ?
N5 Cu1 N5 180.0 . 3_765 ?
N3 N2 N1 108.39(16) . . ?
N2 N1 Cu1 127.21(13) . . ?
C2 N1 Cu1 126.85(14) . . ?
C2 N1 N2 105.49(16) . . ?
H12A N12 H12B 108.0 . . ?
N11 N12 H12A 108.6 . . ?
N11 N12 H12B 108.9 . . ?
N6 N5 Cu1 126.88(13) . . ?
C3 N5 Cu1 127.46(14) . . ?
C3 N5 N6 105.65(17) . . ?
N7 N6 N5 108.34(16) . . ?
N5 C3 C1 124.72(19) . . ?
N8 C3 N5 111.31(18) . . ?
N8 C3 C1 123.96(19) . . ?
C3 N8 N7 104.23(17) . . ?
N1 C2 C1 124.83(18) . . ?
N4 C2 N1 111.26(18) . . ?
N4 C2 C1 123.90(18) . . ?
N6 N7 N8 110.46(17) . . ?
C2 N4 N3 104.43(16) . . ?
N12 N11 H11 120.8 . . ?
C4 N11 N12 118.40(18) . . ?
C4 N11 H11 120.8 . . ?
N2 N3 N4 110.41(16) . . ?
C3 C1 H1A 109.1 . . ?
C3 C1 H1B 109.1 . . ?
C2 C1 C3 112.27(17) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
H9A N9 H9B 120.0 . . ?
C4 N9 H9A 120.0 . . ?
C4 N9 H9B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C4 N10 H10A 120.0 . . ?
C4 N10 H10B 120.0 . . ?
N9 C4 N11 118.8(2) . . ?
N10 C4 N11 120.1(2) . . ?
N10 C4 N9 121.1(2) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 N4 -172.04(13) . . . . ?
Cu1 N1 C2 C1 8.5(3) . . . . ?
Cu1 N5 N6 N7 179.31(14) . . . . ?
Cu1 N5 C3 N8 -179.47(14) . . . . ?
Cu1 N5 C3 C1 0.6(3) . . . . ?
N2 N1 C2 N4 0.7(2) . . . . ?
N2 N1 C2 C1 -178.71(19) . . . . ?
N1 Cu1 N1 N2 92(100) 3_765 . . . ?
N1 Cu1 N1 C2 -97(100) 3_765 . . . ?
N1 Cu1 N5 N6 -150.45(17) . . . . ?
N1 Cu1 N5 N6 29.55(17) 3_765 . . . ?
N1 Cu1 N5 C3 28.35(17) . . . . ?
N1 Cu1 N5 C3 -151.65(17) 3_765 . . . ?
N1 N2 N3 N4 0.3(2) . . . . ?
N1 C2 N4 N3 -0.6(2) . . . . ?
N1 C2 C1 C3 31.4(3) . . . . ?
N12 N11 C4 N9 173.7(2) . . . . ?
N12 N11 C4 N10 -6.9(3) . . . . ?
N5 Cu1 N1 N2 155.87(17) . . . . ?
N5 Cu1 N1 N2 -24.13(17) 3_765 . . . ?
N5 Cu1 N1 C2 147.14(17) 3_765 . . . ?
N5 Cu1 N1 C2 -32.86(17) . . . . ?
N5 Cu1 N5 N6 -18(100) 3_765 . . . ?
N5 Cu1 N5 C3 161(100) 3_765 . . . ?
N5 N6 N7 N8 0.0(2) . . . . ?
N5 C3 N8 N7 0.4(2) . . . . ?
N5 C3 C1 C2 -36.3(3) . . . . ?
N6 N5 C3 N8 -0.5(2) . . . . ?
N6 N5 C3 C1 179.65(19) . . . . ?
C3 N5 N6 N7 0.3(2) . . . . ?
C3 N8 N7 N6 -0.2(2) . . . . ?
N8 C3 C1 C2 143.8(2) . . . . ?
C2 N4 N3 N2 0.2(2) . . . . ?
N4 C2 C1 C3 -148.0(2) . . . . ?
N3 N2 N1 Cu1 172.13(13) . . . . ?
N3 N2 N1 C2 -0.6(2) . . . . ?
C1 C3 N8 N7 -179.68(19) . . . . ?
C1 C2 N4 N3 178.90(19) . . . . ?

