# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2036487'
loop_
_audit_author_name
_audit_author_address
'Xiaochen Fu'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-10-11 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Zn(BPDC)Mel.Mel
_chemical_name_common            ZBM
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N12 O4 Zn'
_chemical_formula_weight         559.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           39
_space_group_name_H-M_alt        'A b m 2'
_space_group_name_Hall           'A 2 -2c'

_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.
;

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

_cell_length_a                   17.5983(4)
_cell_length_b                   24.5934(3)
_cell_length_c                   18.2648(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7905.0(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    16740
_cell_measurement_theta_min      4.3760
_cell_measurement_theta_max      72.6320

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.730
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16740
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         72.582
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             7498
_reflns_number_gt                7028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_max     0.874
_reflns_Friedel_fraction_full    0.893

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+4.4563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7498
_refine_ls_number_parameters     342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.74372(4) 0.7500 0.64612(3) 0.0241(2) Uani 1 2 d S T P . .
Zn02 Zn 0.76004(4) 0.7500 0.48161(3) 0.0249(2) Uani 1 2 d S T P . .
O003 O 0.8249(2) 0.80845(13) 0.6379(2) 0.0444(9) Uani 1 1 d . . . . .
O004 O 0.8331(3) 0.80777(16) 0.5163(2) 0.0505(11) Uani 1 1 d . . . . .
N73 N 0.7865(3) 0.7500 0.3728(3) 0.0246(10) Uani 1 2 d S T P . .
N83 N 0.7915(3) 0.65476(12) 0.3670(2) 0.0335(9) Uani 1 1 d . . . . .
H83A H 0.7899 0.6251 0.3420 0.040 Uiso 1 1 calc R U . . .
H83B H 0.7989 0.6536 0.4135 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7822(3) 0.70353(16) 0.3328(2) 0.0297(9) Uani 1 1 d . . . . .
N71 N 0.7224(4) 0.7500 0.7553(3) 0.0324(12) Uani 1 2 d S T P . .
N74 N 0.7710(3) 0.70137(15) 0.2605(2) 0.0363(10) Uani 1 1 d . . . . .
N00A N 0.5999(3) 0.52875(12) 0.2839(2) 0.0405(8) Uani 1 1 d . . . . .
O00B O 0.6723(2) 0.68924(12) 0.6101(2) 0.0413(9) Uani 1 1 d . . . . .
N81 N 0.7159(3) 0.84273(14) 0.7593(2) 0.0442(11) Uani 1 1 d . . . . .
H81A H 0.7158 0.8731 0.7826 0.053 Uiso 1 1 calc R U . . .
H81B H 0.7118 0.8425 0.7124 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8474(3) 0.82891(17) 0.5773(3) 0.0359(11) Uani 1 1 d . . . . .
N84A N 0.7443(6) 0.7500 0.1564(6) 0.080(4) Uani 1 2 d S T P . .
H84A H 0.7415 0.7802 0.1329 0.097 Uiso 0.5 1 calc R U P . .
H84B H 0.7370 0.7198 0.1338 0.097 Uiso 0.5 1 calc R U P . .
N72 N 0.7286(3) 0.7988(2) 0.8685(3) 0.0448(11) Uani 1 1 d . . . . .
N51 N 0.5648(2) 0.44038(11) 0.29983(18) 0.0364(8) Uani 1 1 d . . . . .
H51A H 0.5746 0.4068 0.3088 0.044 Uiso 1 1 calc R U . . .
H51B H 0.5185 0.4507 0.2934 0.044 Uiso 1 1 calc R U . . .
O00H O 0.6767(2) 0.69258(13) 0.4890(2) 0.0448(9) Uani 1 1 d . . . . .
C13 C 0.6083(3) 0.62237(16) 0.5456(2) 0.0330(10) Uani 1 1 d . . . . .
C101 C 0.6217(3) 0.47681(16) 0.2957(2) 0.0380(9) Uani 1 1 d . . . . .
C00K C 0.7307(5) 0.7500 0.9000(5) 0.0420(18) Uani 1 2 d S T P . .
C12 C 0.8922(4) 0.88008(19) 0.5811(3) 0.0466(14) Uani 1 1 d . . . . .
C00O C 0.5230(3) 0.52600(18) 0.5395(3) 0.0423(12) Uani 1 1 d . . . . .
N52 N 0.6409(3) 0.61717(12) 0.2647(2) 0.0463(9) Uani 1 1 d . . . . .
H52A H 0.5948 0.6267 0.2558 0.056 Uiso 1 1 calc R U . . .
H52B H 0.6767 0.6409 0.2629 0.056 Uiso 1 1 calc R U . . .
C00Q C 0.9755(4) 0.9761(2) 0.5809(3) 0.0599(17) Uani 1 1 d . . . . .
C00R C 0.7471(3) 0.5002(2) 0.3039(4) 0.0406(13) Uani 1 1 d . . . . .
C00T C 0.7223(3) 0.79696(17) 0.7951(3) 0.0344(10) Uani 1 1 d . . . . .
N41 N 0.7314(3) 0.55275(15) 0.2920(2) 0.0461(9) Uani 1 1 d . . . . .
C00Y C 0.6561(3) 0.67236(15) 0.5478(2) 0.0283(10) Uani 1 1 d . . . . .
N42 N 0.6924(3) 0.45920(13) 0.3060(2) 0.0434(9) Uani 1 1 d . . . . .
C015 C 0.6571(3) 0.56447(16) 0.2817(3) 0.0456(11) Uani 1 1 d . . . . .
C019 C 0.7599(5) 0.7500 0.2272(4) 0.041(2) Uani 1 2 d S T P . .
N53 N 0.8180(3) 0.48574(15) 0.3165(3) 0.0587(12) Uani 1 1 d . . . . .
H53A H 0.8533 0.5099 0.3170 0.070 Uiso 1 1 calc R U . . .
H53B H 0.8289 0.4521 0.3243 0.070 Uiso 1 1 calc R U . . .
C1A C 0.5623(7) 0.5408(4) 0.6047(6) 0.034(3) Uiso 0.415(14) 1 d . . P A 1
C2A C 0.6017(6) 0.5888(3) 0.6074(4) 0.022(2) Uiso 0.415(14) 1 d . . P A 1
C3A C 0.5740(7) 0.6044(4) 0.4784(6) 0.031(2) Uiso 0.415(14) 1 d . . P A 1
C4A C 0.5321(6) 0.5574(4) 0.4748(5) 0.024(2) Uiso 0.415(14) 1 d . . P A 1
C1B C 0.5261(6) 0.5556(4) 0.6069(5) 0.040(2) Uiso 0.585(14) 1 d . . P A 2
C2B C 0.5684(7) 0.6019(4) 0.6088(5) 0.046(2) Uiso 0.585(14) 1 d . . P A 2
C3B C 0.6018(5) 0.5920(3) 0.4810(4) 0.0258(16) Uiso 0.585(14) 1 d . . P A 2
C4B C 0.5612(6) 0.5446(4) 0.4753(6) 0.041(2) Uiso 0.585(14) 1 d . . P A 2
C11A C 0.9577(6) 0.9509(4) 0.5194(4) 0.035(2) Uiso 0.601(16) 1 d . . P B 3
C12A C 0.9216(6) 0.8995(3) 0.5168(4) 0.0305(19) Uiso 0.601(16) 1 d . . P B 3
C13A C 0.9080(6) 0.9038(4) 0.6454(5) 0.038(2) Uiso 0.601(16) 1 d . . P B 3
C14A C 0.9491(5) 0.9533(3) 0.6430(4) 0.0265(17) Uiso 0.601(16) 1 d . . P B 3
C11B C 0.9878(7) 0.9346(4) 0.5225(5) 0.029(3) Uiso 0.399(16) 1 d . . P B 4
C12B C 0.9493(8) 0.8872(4) 0.5206(5) 0.028(3) Uiso 0.399(16) 1 d . . P B 4
C13B C 0.8836(7) 0.9151(4) 0.6414(5) 0.023(2) Uiso 0.399(16) 1 d . . P B 4
C14B C 0.9243(7) 0.9637(4) 0.6443(5) 0.022(2) Uiso 0.399(16) 1 d . . P B 4
N82B N 0.7373(5) 0.7500 0.9731(5) 0.0535(18) Uani 1 2 d S T P . .
H82A H 0.7399 0.7197 0.9965 0.064 Uiso 0.5 1 calc R U P . .
H82B H 0.7389 0.7803 0.9966 0.064 Uiso 0.5 1 calc R U P . .


_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
Zn01 N71 2.029(6) . ?
Zn01 O003 2.032(4) . ?
Zn01 O003 2.032(4) 3_565 ?
Zn01 O00B 2.060(3) 3_565 ?
Zn01 O00B 2.060(3) . ?
Zn01 Zn02 3.0183(7) . ?
Zn02 O004 2.018(4) . ?
Zn02 O004 2.018(4) 3_565 ?
Zn02 O00H 2.040(3) 3_565 ?
Zn02 O00H 2.040(3) . ?
Zn02 N73 2.041(5) . ?
O003 C11 1.279(6) . ?
O004 C11 1.256(6) . ?
N73 C71 1.359(5) . ?
N73 C71 1.359(5) 3_565 ?
N83 C71 1.362(5) . ?
N83 H83A 0.8600 . ?
N83 H83B 0.8600 . ?
C71 N74 1.337(6) . ?
N71 C00T 1.364(5) . ?
N71 C00T 1.364(5) 3_565 ?
N74 C019 1.355(5) . ?
N00A C015 1.336(6) . ?
N00A C101 1.351(5) . ?
O00B C00Y 1.244(6) . ?
N81 C00T 1.307(6) . ?
N81 H81A 0.8600 . ?
N81 H81B 0.8600 . ?
C11 C12 1.487(6) . ?
N84A C019 1.323(14) . ?
N84A H84A 0.8600 . ?
N84A H84B 0.8600 . ?
N72 C00K 1.331(6) . ?
N72 C00T 1.346(8) . ?
N51 C101 1.346(6) . ?
N51 H51A 0.8600 . ?
N51 H51B 0.8600 . ?
O00H C00Y 1.238(6) . ?
C13 C3B 1.400(9) . ?
C13 C2A 1.403(9) . ?
C13 C3A 1.437(11) . ?
C13 C2B 1.441(11) . ?
C13 C00Y 1.490(6) . ?
C101 N42 1.331(7) . ?
C00K N72 1.331(6) 3_565 ?
C00K N82B 1.341(12) . ?
C12 C13A 1.341(11) . ?
C12 C12A 1.369(9) . ?
C12 C13B 1.407(11) . ?
C12 C12B 1.504(12) . ?
C00O C4A 1.421(10) . ?
C00O C1A 1.425(11) . ?
C00O C4B 1.426(11) . ?
C00O C1B 1.433(10) . ?
C00O C00O 1.513(8) 2_665 ?
N52 C015 1.363(6) . ?
N52 H52A 0.8600 . ?
N52 H52B 0.8600 . ?
C00Q C11A 1.321(9) . ?
C00Q C14A 1.348(9) . ?
C00Q C00Q 1.458(11) 2_775 ?
C00Q C11B 1.492(11) . ?
C00Q C14B 1.500(12) . ?
C00R N53 1.318(7) . ?
C00R N41 1.339(7) . ?
C00R N42 1.395(7) . ?
N41 C015 1.353(7) . ?
C019 N74 1.355(5) 3_565 ?
N53 H53A 0.8600 . ?
N53 H53B 0.8600 . ?
C1A C2A 1.370(13) . ?
C3A C4A 1.372(13) . ?
C1B C2B 1.361(13) . ?
C3B C4B 1.372(10) . ?
C11A C12A 1.415(11) . ?
C13A C14A 1.416(10) . ?
C11B C12B 1.348(14) . ?
C13B C14B 1.393(12) . ?
N82B H82A 0.8600 . ?
N82B H82B 0.8600 . ?

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
N71 Zn01 O003 101.67(18) . . ?
N71 Zn01 O003 101.67(18) . 3_565 ?
O003 Zn01 O003 90.0(2) . 3_565 ?
N71 Zn01 O00B 101.61(17) . 3_565 ?
O003 Zn01 O00B 83.81(18) . 3_565 ?
O003 Zn01 O00B 156.67(16) 3_565 3_565 ?
N71 Zn01 O00B 101.61(17) . . ?
O003 Zn01 O00B 156.67(16) . . ?
O003 Zn01 O00B 83.81(18) 3_565 . ?
O00B Zn01 O00B 93.0(2) 3_565 . ?
N71 Zn01 Zn02 174.8(2) . . ?
O003 Zn01 Zn02 81.94(12) . . ?
O003 Zn01 Zn02 81.94(12) 3_565 . ?
O00B Zn01 Zn02 74.93(10) 3_565 . ?
O00B Zn01 Zn02 74.93(10) . . ?
O004 Zn02 O004 89.5(3) . 3_565 ?
O004 Zn02 O00H 87.1(2) . 3_565 ?
O004 Zn02 O00H 157.58(17) 3_565 3_565 ?
O004 Zn02 O00H 157.58(17) . . ?
O004 Zn02 O00H 87.1(2) 3_565 . ?
O00H Zn02 O00H 87.6(2) 3_565 . ?
O004 Zn02 N73 99.19(17) . . ?
O004 Zn02 N73 99.18(17) 3_565 . ?
O00H Zn02 N73 103.24(15) 3_565 . ?
O00H Zn02 N73 103.24(15) . . ?
O004 Zn02 Zn01 75.43(13) . . ?
O004 Zn02 Zn01 75.43(12) 3_565 . ?
O00H Zn02 Zn01 82.27(11) 3_565 . ?
O00H Zn02 Zn01 82.27(11) . . ?
N73 Zn02 Zn01 172.25(16) . . ?
C11 O003 Zn01 124.0(3) . . ?
C11 O004 Zn02 134.2(4) . . ?
C71 N73 C71 114.5(5) . 3_565 ?
C71 N73 Zn02 120.7(3) . . ?
C71 N73 Zn02 120.7(3) 3_565 . ?
C71 N83 H83A 120.0 . . ?
C71 N83 H83B 120.0 . . ?
H83A N83 H83B 120.0 . . ?
N74 C71 N73 125.0(4) . . ?
N74 C71 N83 115.8(4) . . ?
N73 C71 N83 119.2(4) . . ?
C00T N71 C00T 115.7(6) . 3_565 ?
C00T N71 Zn01 121.6(3) . . ?
C00T N71 Zn01 121.6(3) 3_565 . ?
C71 N74 C019 115.4(4) . . ?
C015 N00A C101 114.4(4) . . ?
C00Y O00B Zn01 132.4(3) . . ?
C00T N81 H81A 120.0 . . ?
C00T N81 H81B 120.0 . . ?
H81A N81 H81B 120.0 . . ?
O004 C11 O003 123.0(4) . . ?
O004 C11 C12 119.9(5) . . ?
O003 C11 C12 117.2(4) . . ?
C019 N84A H84A 120.0 . . ?
C019 N84A H84B 120.0 . . ?
H84A N84A H84B 120.0 . . ?
C00K N72 C00T 113.7(5) . . ?
C101 N51 H51A 120.0 . . ?
C101 N51 H51B 120.0 . . ?
H51A N51 H51B 120.0 . . ?
C00Y O00H Zn02 123.1(3) . . ?
C2A C13 C3A 118.1(6) . . ?
C3B C13 C2B 116.7(5) . . ?
C3B C13 C00Y 120.6(5) . . ?
C2A C13 C00Y 120.7(5) . . ?
C3A C13 C00Y 120.9(5) . . ?
C2B C13 C00Y 122.7(5) . . ?
N42 C101 N51 118.1(4) . . ?
N42 C101 N00A 126.5(4) . . ?
N51 C101 N00A 115.3(4) . . ?
N72 C00K N72 128.7(8) 3_565 . ?
N72 C00K N82B 115.6(4) 3_565 . ?
N72 C00K N82B 115.6(4) . . ?
C13A C12 C12A 121.4(6) . . ?
C13A C12 C11 121.3(5) . . ?
C12A C12 C11 117.1(5) . . ?
C13B C12 C11 119.8(6) . . ?
C13B C12 C12B 125.2(6) . . ?
C11 C12 C12B 114.8(6) . . ?
C4A C00O C1A 120.0(6) . . ?
C4B C00O C1B 121.7(6) . . ?
C4A C00O C00O 121.4(4) . 2_665 ?
C1A C00O C00O 118.4(5) . 2_665 ?
C4B C00O C00O 121.6(4) . 2_665 ?
C1B C00O C00O 116.8(4) . 2_665 ?
C015 N52 H52A 120.0 . . ?
C015 N52 H52B 120.0 . . ?
H52A N52 H52B 120.0 . . ?
C11A C00Q C14A 116.0(6) . . ?
C11A C00Q C00Q 121.3(4) . 2_775 ?
C14A C00Q C00Q 122.7(4) . 2_775 ?
C00Q C00Q C11B 117.8(7) 2_775 . ?
C00Q C00Q C14B 121.3(5) 2_775 . ?
C11B C00Q C14B 120.0(6) . . ?
N53 C00R N41 119.0(5) . . ?
N53 C00R N42 116.9(5) . . ?
N41 C00R N42 124.1(5) . . ?
N81 C00T N72 118.5(5) . . ?
N81 C00T N71 117.6(5) . . ?
N72 C00T N71 124.0(5) . . ?
C00R N41 C015 115.3(4) . . ?
O00H C00Y O00B 126.2(4) . . ?
O00H C00Y C13 118.3(4) . . ?
O00B C00Y C13 115.5(4) . . ?
C101 N42 C00R 113.9(4) . . ?
N00A C015 N41 125.7(4) . . ?
N00A C015 N52 118.3(5) . . ?
N41 C015 N52 115.9(4) . . ?
N84A C019 N74 117.9(3) . 3_565 ?
N84A C019 N74 117.9(3) . . ?
N74 C019 N74 123.9(6) 3_565 . ?
C00R N53 H53A 120.0 . . ?
C00R N53 H53B 120.0 . . ?
H53A N53 H53B 120.0 . . ?
C2A C1A C00O 119.8(8) . . ?
C1A C2A C13 121.3(8) . . ?
C4A C3A C13 121.7(9) . . ?
C3A C4A C00O 118.6(8) . . ?
C2B C1B C00O 117.9(8) . . ?
C1B C2B C13 122.6(8) . . ?
C4B C3B C13 124.0(7) . . ?
C3B C4B C00O 117.2(8) . . ?
C00Q C11A C12A 123.6(7) . . ?
C12 C12A C11A 116.9(6) . . ?
C12 C13A C14A 116.9(7) . . ?
C00Q C14A C13A 124.1(7) . . ?
C12B C11B C00Q 122.5(9) . . ?
C11B C12B C12 114.7(8) . . ?
C14B C13B C12 119.9(8) . . ?
C13B C14B C00Q 117.0(8) . . ?
C00K N82B H82A 120.0 . . ?
C00K N82B H82B 120.0 . . ?
H82A N82B H82B 120.0 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.060



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.026 0.224 -0.051 3748 1181 ' '
_platon_squeeze_details          
;
;

_exptl_crystal_recrystallization_method 'solvothermal synthesis'
