# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BMOF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12.74 H12.56 N8.19 Zn2, C3 H7 N O'
_chemical_formula_sum            'C15.74 H19.56 N9.19 O Zn2'
_chemical_formula_weight         484.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   ' P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.504(3)
_cell_length_b                   15.364(3)
_cell_length_c                   18.127(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4317.9(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    22758
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1970.3
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean .
_diffrn_standards_number         .
_diffrn_standards_interval_count imgae
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            35735
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4926
_reflns_number_gt                3718
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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)+(0.0690P)²+6.5999P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4926
_refine_ls_number_parameters     371
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.799512(19) 0.14150(2) 0.411178(18) 0.04052(8) Uani 1 1 d . . .
Zn2 Zn 0.495258(18) 0.33942(2) 0.309520(18) 0.04035(9) Uani 1 1 d . . .
N3 N 0.87042(15) 0.23945(16) 0.37199(13) 0.0455(6) Uani 1 1 d . A .
N4 N 0.94456(15) 0.31318(16) 0.28773(13) 0.0449(6) Uani 1 1 d . . .
N5 N 0.82624(14) 0.12392(16) 0.51606(13) 0.0453(6) Uani 1 1 d . A .
N6 N 0.90185(14) 0.13212(16) 0.62021(14) 0.0458(6) Uani 1 1 d . . .
N7 N 0.57760(15) 0.43800(17) 0.30400(12) 0.0476(6) Uani 1 1 d . A .
N8 N 0.66371(14) 0.54086(15) 0.34979(13) 0.0453(6) Uani 1 1 d . . .
N1 N 0.67642(17) 0.16483(19) 0.38979(18) 0.0429(7) Uani 0.815(3) 1 d PDU A 1
N2 N 0.56077(16) 0.24008(18) 0.35166(17) 0.0409(7) Uani 0.815(3) 1 d PDU A 1
C1 C 0.64659(17) 0.2368(2) 0.35846(19) 0.0404(8) Uani 0.815(3) 1 d PDU A 1
H1A H 0.6825 0.2815 0.3425 0.048 Uiso 0.815(3) 1 calc PR A 1
C2 C 0.5327(2) 0.1622(2) 0.3812(2) 0.0485(9) Uani 0.815(3) 1 d PDU A 1
H2A H 0.4758 0.1437 0.3845 0.058 Uiso 0.815(3) 1 calc PR A 1
C7 C 0.6041(2) 0.1171(2) 0.4049(2) 0.0498(9) Uani 0.815(3) 1 d PDU A 1
H7A H 0.6033 0.0628 0.4275 0.060 Uiso 0.815(3) 1 calc PR A 1
N1B N 0.6782(5) 0.1764(5) 0.3927(7) 0.042(2) Uani 0.185(3) 1 d PDU A 2
N2B N 0.5640(4) 0.2455(6) 0.3503(7) 0.044(2) Uani 0.185(3) 1 d PDU A 2
N9 N 0.7037(8) 0.3030(8) 0.3279(8) 0.048(3) Uani 0.185(3) 1 d PU A 2
H9B H 0.7582 0.2931 0.3289 0.058 Uiso 0.185(3) 1 calc PR A 2
H9C H 0.6842 0.3489 0.3065 0.058 Uiso 0.185(3) 1 calc PR A 2
C1B C 0.6497(4) 0.2476(6) 0.3593(8) 0.042(2) Uani 0.185(3) 1 d PDU A 2
C2B C 0.5381(4) 0.1742(4) 0.3911(4) 0.044(2) Uani 0.185(3) 1 d PGDU A 2
C3 C 0.4559(4) 0.1397(5) 0.4000(5) 0.045(2) Uani 0.185(3) 1 d PGU A 2
H3A H 0.4082 0.1693 0.3815 0.054 Uiso 0.185(3) 1 calc PR A 2
C4 C 0.4448(5) 0.0610(5) 0.4366(6) 0.046(2) Uani 0.185(3) 1 d PGU A 2
H4A H 0.3885 0.0379 0.4425 0.056 Uiso 0.185(3) 1 d PR A 2
C5 C 0.5160(6) 0.0168(5) 0.4643(5) 0.043(2) Uani 0.185(3) 1 d PGU . 2
H5A H 0.5086 -0.0360 0.4889 0.052 Uiso 0.185(3) 1 d PR A 2
C6 C 0.5983(5) 0.0513(5) 0.4554(5) 0.0434(19) Uani 0.185(3) 1 d PGU A 2
H6A H 0.6459 0.0217 0.4740 0.052 Uiso 0.185(3) 1 calc PR A 2
C7B C 0.6093(4) 0.1300(5) 0.4188(5) 0.045(2) Uani 0.185(3) 1 d PGDU A 2
C8 C 0.8866(2) 0.3213(2) 0.39823(18) 0.0650(9) Uani 1 1 d . . .
H8A H 0.8693 0.3427 0.4439 0.078 Uiso 1 1 calc R A .
C9 C 0.9318(2) 0.3659(2) 0.34716(18) 0.0637(10) Uani 1 1 d . . .
H9A H 0.9510 0.4230 0.3517 0.076 Uiso 1 1 calc R . .
C10 C 0.90737(17) 0.2385(2) 0.30581(15) 0.0449(7) Uani 1 1 d . . .
H10A H 0.9071 0.1900 0.2751 0.054 Uiso 1 1 calc R A .
C11 C 0.7813(2) 0.0847(3) 0.5710(2) 0.0939(13) Uani 1 1 d U . .
H11A H 0.7275 0.0587 0.5660 0.113 Uiso 1 1 calc R A .
C12 C 0.8274(2) 0.0898(3) 0.6340(2) 0.0929(13) Uani 1 1 d U . .
H12A H 0.8105 0.0676 0.6796 0.111 Uiso 1 1 calc R . .
C13 C 0.89758(17) 0.15127(18) 0.54935(15) 0.0417(7) Uani 1 1 d . . .
H13A H 0.9409 0.1814 0.5248 0.050 Uiso 1 1 calc R A .
C14 C 0.6370(3) 0.4586(2) 0.2518(2) 0.0791(11) Uani 1 1 d . . .
H14A H 0.6412 0.4340 0.2051 0.095 Uiso 1 1 calc R A .
C15 C 0.6889(2) 0.5212(3) 0.2798(2) 0.0845(11) Uani 1 1 d . A .
H15A H 0.7348 0.5469 0.2551 0.101 Uiso 1 1 calc R . .
C16 C 0.59656(16) 0.48935(18) 0.36081(15) 0.0408(7) Uani 1 1 d . . .
H16A H 0.5653 0.4891 0.4046 0.049 Uiso 1 1 calc R A .
O1 O 0.81918(19) 0.3712(2) 0.5720(2) 0.0818(11) Uani 0.786(3) 1 d PDU B 1
N10 N 0.6837(2) 0.3228(3) 0.59357(19) 0.0856(14) Uani 0.786(3) 1 d PDU B 1
C17 C 0.7683(3) 0.3370(4) 0.6038(4) 0.106(2) Uani 0.786(3) 1 d PDU B 1
H17A H 0.7889 0.3128 0.6474 0.127 Uiso 0.786(3) 1 calc PR B 1
C18 C 0.6503(5) 0.3591(5) 0.5294(3) 0.143(3) Uani 0.786(3) 1 d PDU B 1
H18A H 0.6948 0.3624 0.4927 0.214 Uiso 0.786(3) 1 calc PR B 1
H18B H 0.6291 0.4166 0.5398 0.214 Uiso 0.786(3) 1 calc PR B 1
H18C H 0.6040 0.3236 0.5115 0.214 Uiso 0.786(3) 1 calc PR B 1
C19 C 0.6395(5) 0.2804(6) 0.6498(4) 0.181(3) Uani 0.786(3) 1 d PDU B 1
H19A H 0.6801 0.2565 0.6843 0.271 Uiso 0.786(3) 1 calc PR B 1
H19B H 0.6053 0.2343 0.6292 0.271 Uiso 0.786(3) 1 calc PR B 1
H19C H 0.6026 0.3211 0.6747 0.271 Uiso 0.786(3) 1 calc PR B 1
O1B O 0.5584(7) 0.4245(8) 0.5404(6) 0.125(4) Uani 0.214(3) 1 d PDU B 2
N10B N 0.6323(5) 0.3272(5) 0.6104(4) 0.118(3) Uani 0.214(3) 1 d PDU B 2
C17B C 0.5935(9) 0.4018(8) 0.5908(7) 0.116(4) Uani 0.214(3) 1 d PDU B 2
H17B H 0.5966 0.4442 0.6273 0.139 Uiso 0.214(3) 1 calc PR B 2
C18B C 0.6055(9) 0.2600(8) 0.5631(7) 0.107(4) Uani 0.214(3) 1 d PDU B 2
H18D H 0.6277 0.2055 0.5805 0.161 Uiso 0.214(3) 1 calc PR B 2
H18E H 0.6268 0.2710 0.5142 0.161 Uiso 0.214(3) 1 calc PR B 2
H18F H 0.5436 0.2578 0.5621 0.161 Uiso 0.214(3) 1 calc PR B 2
C19B C 0.6860(8) 0.3143(14) 0.6722(6) 0.119(5) Uani 0.214(3) 1 d PDU B 2
H19D H 0.6904 0.2531 0.6824 0.178 Uiso 0.214(3) 1 calc PR B 2
H19E H 0.6618 0.3435 0.7142 0.178 Uiso 0.214(3) 1 calc PR B 2
H19F H 0.7423 0.3374 0.6621 0.178 Uiso 0.214(3) 1 calc PR B 2


_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
Zn1 N5 1.965(2) . ?
Zn1 N1 1.980(3) . ?
Zn1 N1B 1.985(8) . ?
Zn1 N8 1.989(2) 7_755 ?
Zn1 N3 1.994(2) . ?
Zn2 N2B 1.940(8) . ?
Zn2 N4 1.972(2) 6_556 ?
Zn2 N6 1.978(2) 3_456 ?
Zn2 N7 1.983(2) . ?
Zn2 N2 1.986(3) . ?
N3 C10 1.330(3) . ?
N3 C8 1.368(4) . ?
N4 C10 1.325(4) . ?
N4 C9 1.362(4) . ?
N4 Zn2 1.972(2) 6_656 ?
N5 C13 1.328(3) . ?
N5 C11 1.356(4) . ?
N6 C13 1.319(4) . ?
N6 C12 1.349(4) . ?
N6 Zn2 1.978(2) 3_556 ?
N7 C16 1.330(3) . ?
N7 C14 1.357(4) . ?
N8 C16 1.323(3) . ?
N8 C15 1.361(4) . ?
N8 Zn1 1.989(2) 7_765 ?
N1 C1 1.326(4) . ?
N1 C7 1.368(4) . ?
N2 C1 1.337(3) . ?
N2 C2 1.381(4) . ?
C1 H1A 0.9300 . ?
C2 C7 1.374(4) . ?
C2 H2A 0.9300 . ?
C7 H7A 0.9300 . ?
N1B C1B 1.326(8) . ?
N1B C7B 1.368(8) . ?
N2B C1B 1.338(7) . ?
N2B C2B 1.382(8) . ?
N9 C1B 1.322(15) . ?
N9 H9B 0.8600 . ?
N9 H9C 0.8600 . ?
C2B C3 1.3900 . ?
C2B C7B 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9496 . ?
C5 C6 1.3900 . ?
C5 C5 1.478(16) 5_656 ?
C5 H5A 0.9330 . ?
C6 C7B 1.3900 . ?
C6 H6A 0.9300 . ?
C8 C9 1.348(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
O1 C17 1.109(6) . ?
N10 C17 1.344(6) . ?
N10 C19 1.389(6) . ?
N10 C18 1.390(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1B C17B 1.118(10) . ?
N10B C17B 1.343(9) . ?
N10B C18B 1.404(8) . ?
N10B C19B 1.410(8) . ?
C17B H17B 0.9300 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?

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
N5 Zn1 N1 114.69(11) . . ?
N5 Zn1 N1B 113.6(4) . . ?
N1 Zn1 N1B 5.4(3) . . ?
N5 Zn1 N8 111.97(10) . 7_755 ?
N1 Zn1 N8 107.91(11) . 7_755 ?
N1B Zn1 N8 112.8(3) . 7_755 ?
N5 Zn1 N3 109.40(10) . . ?
N1 Zn1 N3 108.96(11) . . ?
N1B Zn1 N3 105.0(2) . . ?
N8 Zn1 N3 103.26(10) 7_755 . ?
N2B Zn2 N4 114.1(4) . 6_556 ?
N2B Zn2 N6 108.7(3) . 3_456 ?
N4 Zn2 N6 109.21(10) 6_556 3_456 ?
N2B Zn2 N7 103.5(2) . . ?
N4 Zn2 N7 111.57(10) 6_556 . ?
N6 Zn2 N7 109.57(10) 3_456 . ?
N2B Zn2 N2 2.6(2) . . ?
N4 Zn2 N2 112.99(11) 6_556 . ?
N6 Zn2 N2 107.26(11) 3_456 . ?
N7 Zn2 N2 106.09(10) . . ?
C10 N3 C8 104.2(2) . . ?
C10 N3 Zn1 123.4(2) . . ?
C8 N3 Zn1 132.2(2) . . ?
C10 N4 C9 104.8(2) . . ?
C10 N4 Zn2 124.9(2) . 6_656 ?
C9 N4 Zn2 130.0(2) . 6_656 ?
C13 N5 C11 103.6(3) . . ?
C13 N5 Zn1 124.88(19) . . ?
C11 N5 Zn1 131.5(2) . . ?
C13 N6 C12 104.2(3) . . ?
C13 N6 Zn2 127.91(18) . 3_556 ?
C12 N6 Zn2 127.9(2) . 3_556 ?
C16 N7 C14 104.6(3) . . ?
C16 N7 Zn2 123.79(18) . . ?
C14 N7 Zn2 130.5(2) . . ?
C16 N8 C15 103.5(3) . . ?
C16 N8 Zn1 127.33(19) . 7_765 ?
C15 N8 Zn1 127.7(2) . 7_765 ?
C1 N1 C7 104.3(3) . . ?
C1 N1 Zn1 124.8(2) . . ?
C7 N1 Zn1 130.9(2) . . ?
C1 N2 C2 104.2(3) . . ?
C1 N2 Zn2 125.0(2) . . ?
C2 N2 Zn2 130.8(2) . . ?
N1 C1 N2 114.7(3) . . ?
N1 C1 H1A 122.7 . . ?
N2 C1 H1A 122.7 . . ?
C7 C2 N2 107.7(3) . . ?
C7 C2 H2A 126.1 . . ?
N2 C2 H2A 126.1 . . ?
N1 C7 C2 109.1(3) . . ?
N1 C7 H7A 125.5 . . ?
C2 C7 H7A 125.5 . . ?
C1B N1B C7B 109.1(7) . . ?
C1B N1B Zn1 128.0(5) . . ?
C7B N1B Zn1 122.7(6) . . ?
C1B N2B C2B 104.0(7) . . ?
C1B N2B Zn2 125.0(6) . . ?
C2B N2B Zn2 129.3(5) . . ?
C1B N9 H9B 120.0 . . ?
C1B N9 H9C 120.0 . . ?
H9B N9 H9C 120.0 . . ?
N9 C1B N1B 121.1(8) . . ?
N9 C1B N2B 126.2(10) . . ?
N1B C1B N2B 111.5(7) . . ?
N2B C2B C3 129.2(5) . . ?
N2B C2B C7B 110.5(5) . . ?
C3 C2B C7B 120.0 . . ?
C4 C3 C2B 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2B C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C5 122.9(11) . 5_656 ?
C4 C5 C5 102.7(11) . 5_656 ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 119.9 . . ?
C5 C5 H5A 40.3 5_656 . ?
C5 C6 C7B 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7B C6 H6A 120.0 . . ?
N1B C7B C6 135.6(6) . . ?
N1B C7B C2B 103.9(6) . . ?
C6 C7B C2B 120.0 . . ?
C9 C8 N3 108.9(3) . . ?
C9 C8 H8A 125.5 . . ?
N3 C8 H8A 125.5 . . ?
C8 C9 N4 108.4(3) . . ?
C8 C9 H9A 125.8 . . ?
N4 C9 H9A 125.8 . . ?
N4 C10 N3 113.7(3) . . ?
N4 C10 H10A 123.2 . . ?
N3 C10 H10A 123.2 . . ?
C12 C11 N5 108.9(3) . . ?
C12 C11 H11A 125.5 . . ?
N5 C11 H11A 125.5 . . ?
N6 C12 C11 108.9(3) . . ?
N6 C12 H12A 125.6 . . ?
C11 C12 H12A 125.6 . . ?
N6 C13 N5 114.4(2) . . ?
N6 C13 H13A 122.8 . . ?
N5 C13 H13A 122.8 . . ?
C15 C14 N7 107.9(3) . . ?
C15 C14 H14A 126.1 . . ?
N7 C14 H14A 126.1 . . ?
C14 C15 N8 109.7(3) . . ?
C14 C15 H15A 125.1 . . ?
N8 C15 H15A 125.1 . . ?
N8 C16 N7 114.3(2) . . ?
N8 C16 H16A 122.8 . . ?
N7 C16 H16A 122.8 . . ?
C17 N10 C19 117.1(5) . . ?
C17 N10 C18 114.4(5) . . ?
C19 N10 C18 128.2(6) . . ?
O1 C17 N10 134.4(6) . . ?
O1 C17 H17A 112.8 . . ?
N10 C17 H17A 112.8 . . ?
C17B N10B C18B 109.5(9) . . ?
C17B N10B C19B 126.5(11) . . ?
C18B N10B C19B 123.8(10) . . ?
O1B C17B N10B 134.5(12) . . ?
O1B C17B H17B 112.8 . . ?
N10B C17B H17B 112.8 . . ?
N10B C18B H18D 109.5 . . ?
N10B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N10B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N10B C19B H19D 109.5 . . ?
N10B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
N10B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.092
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_database_code_depnum_ccdc_archive 'CCDC 1023731'
