# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zms_3_114_meoh_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2023790'
loop_
_audit_author_name
_audit_author_address
'Zachary M. Schulte'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        MeOH-bio-MOF-200
_chemical_formula_moiety         
'C13.75 H10.25 Cu N9 O4.75 Zn2, 0.5(O1.5 Zn0.167)'
_chemical_formula_sum            'C13.75 H10.25 Cu N9 O5.50 Zn2.08'
_chemical_formula_weight         589.29
_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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   43.571(5)
_cell_length_b                   43.571(5)
_cell_length_c                   43.571(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     82717(28)
_cell_formula_units_Z            96
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    150
_cell_measurement_theta_max      4.056
_cell_measurement_theta_min      102.648
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1570 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.3573.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             27960
_exptl_crystal_preparation       
'Solvent exchanged with methanol, air dried overnight'
_exptl_crystal_recrystallization_method 
'Solvothermal syntheis and crystallisation'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            169200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        51.324
_diffrn_reflns_theta_max         51.324
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1750
_reflns_number_total             1993
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0913P)²+421.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C8 \\sim N3-C5 \\sim N4-C5 \\sim N4-C6 \\sim N9-C7 \\sim N9-C9 \\sim N11-C9
\\sim N11-C6
 with sigma of 0.01
 O3A-Cu1A \\sim Cu1-O3
 with sigma of 0.02
 O3-C10A \\sim O3A-C10
 with sigma of 0.02
3. Restrained planarity
 N11, C6, C7, N9, C9, N4, C5, N3, C8
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N9 \\sim C9 \\sim N11 \\sim C6 \\sim C7 \\sim C8 \\sim N3 \\sim C5 \\sim N4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C10A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C10A) = Uanis(O3)
Uanis(C10A) = Uanis(O3) = Uanis(O3A) = Uanis(C10)
5. Rigid body (RIGU) restrains
 C9, N9, N11, C7, C6, N4, C5, N3, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10A, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cu1(0.4) N3(0.5) C5(0.5) H5(0.5) N4(0.5) C6(0.5) C7(0.5) C8(0.5)
 N5(0.5) H5A(0.5) H5B(0.5) N9(0.5) C9(0.5) H9(0.5) N11(0.5) Zn2(0.04167)
 O4(0.375) Cu1A(0.1) O3(0.125) C10A(0.125) H10A(0.125) H10B(0.125) H10C(0.125)
 C10(0.25) H10D(0.25) H10E(0.25) H10F(0.25) O3A(0.25)
 Fixed X: Cu1(0.5) Cu1A(0.5) O3(0.5) C10A(0.5) C10(0.5) O3A(0.508981)
7.a Riding coordinates:
 C10A(H10A,H10B,H10C), C10(H10D,H10E,H10F)
7.b Rotating group:
 N5(H5A,H5B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C5(H5), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.62020(2) 0.57970(2) 0.27988(2) 0.0227(3) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.46700(3) 0.29122(6) 0.0718(6) Uani 0.8 2 d DS T P . .
O2 O 0.64569(7) 0.58336(7) 0.31629(7) 0.0380(9) Uani 1 1 d . . . . .
N1 N 0.71421(8) 0.59536(8) 0.38198(8) 0.0232(9) Uani 1 1 d . . . . .
O1 O 0.67788(8) 0.55114(8) 0.29356(7) 0.0465(9) Uani 1 1 d . . . . .
N0AA N 0.73671(8) 0.57966(8) 0.36591(8) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.69348(10) 0.57626(9) 0.33937(10) 0.0269(11) Uani 1 1 d . . . . .
C3 C 0.68866(10) 0.59328(10) 0.36552(10) 0.0290(11) Uani 1 1 d . . . . .
H3 H 0.669616 0.602332 0.371052 0.035 Uiso 1 1 calc R U . . .
C1 C 0.72393(10) 0.56843(10) 0.34061(10) 0.0299(11) Uani 1 1 d . . . . .
H1 H 0.734397 0.556654 0.325531 0.036 Uiso 1 1 calc R U . . .
C4 C 0.67144(11) 0.56932(11) 0.31473(11) 0.0318(12) Uani 1 1 d . . . . .
N3 N 0.5980(2) 0.46078(18) 0.2850(3) 0.029(2) Uani 0.5 1 d D U P A -1
C5 C 0.5680(2) 0.4556(2) 0.2878(3) 0.038(2) Uani 0.5 1 d D U P A -1
H5 H 0.561753 0.434759 0.288181 0.046 Uiso 0.5 1 calc R U P A -1
N4 N 0.5457(2) 0.47665(19) 0.2901(3) 0.053(2) Uani 0.5 1 d D U P A -1
C6 C 0.55634(18) 0.50562(15) 0.28969(18) 0.0429(18) Uani 0.5 1 d D U P A -1
C7 C 0.5864(2) 0.51407(17) 0.2860(2) 0.0285(16) Uani 0.5 1 d D U P A -1
C8 C 0.6082(2) 0.49006(14) 0.28382(17) 0.0221(17) Uani 0.5 1 d D U P A -1
N5 N 0.63805(15) 0.4943(3) 0.28135(16) 0.025(4) Uani 0.5 1 d . . P A -1
H5A H 0.651241 0.486583 0.263529 0.030 Uiso 0.5 1 d R U P A -1
H5B H 0.647953 0.516078 0.279878 0.030 Uiso 0.5 1 d R U P A -1
N9 N 0.5886(2) 0.54513(16) 0.2861(3) 0.0253(19) Uani 0.5 1 d D U P A -1
C9 C 0.5595(2) 0.5541(2) 0.2909(3) 0.039(2) Uani 0.5 1 d D U P A -1
H9 H 0.553868 0.574983 0.293347 0.047 Uiso 0.5 1 calc R U P A -1
N11 N 0.5391(2) 0.53119(19) 0.2920(3) 0.051(2) Uani 0.5 1 d D U P A -1
Zn2 Zn 0.750000 0.500000 0.250000 0.0511(15) Uani 0.3334 8 d S T P . .
O4 O 0.71955(18) 0.500000 0.2957(2) 0.084(3) Uani 0.75 2 d S T P . .
Cu1A Cu 0.500000 0.53559(14) 0.3219(3) 0.077(2) Uani 0.2 2 d DS T P . .
O3 O 0.500000 0.4140(4) 0.2972(7) 0.089(5) Uani 0.125 1 d DS U P A -1
C10A C 0.500000 0.3850(6) 0.304(3) 0.089(5) Uani 0.125 1 d DS U P A -1
H10A H 0.500000 0.373695 0.284125 0.133 Uiso 0.125 1 d R U P A -1
H10B H 0.518360 0.379645 0.315375 0.133 Uiso 0.125 1 d R U P A -1
H10C H 0.481630 0.379645 0.315375 0.133 Uiso 0.125 1 d R U P A -1
C10 C 0.500000 0.6105(4) 0.3018(14) 0.089(5) Uani 0.25 1 d DS . P A -2
H10D H 0.516490 0.625608 0.304216 0.133 Uiso 0.25 1 d R U P A -2
H10E H 0.494590 0.608658 0.280086 0.133 Uiso 0.25 1 d R U P A -2
H10F H 0.481970 0.617178 0.313506 0.133 Uiso 0.25 1 d R U P A -2
O3A O 0.508981 0.5850(3) 0.3120(5) 0.089(5) Uani 0.25 1 d D . P A -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 O2 1.943(3) . ?
Zn1 N1 2.006(3) 11_566 ?
Zn1 N0AA 1.976(3) 95_544 ?
Zn1 N9 2.060(8) . ?
Cu1 Cu1 2.876(3) 2_665 ?
Cu1 N4 2.037(9) . ?
Cu1 Cu1A 1.340(10) 2_665 ?
Cu1 O3 2.324(17) . ?
O2 C4 1.280(6) . ?
N1 N0AA 1.385(5) . ?
N1 C3 1.327(5) . ?
O1 C4 1.248(6) . ?
N0AA C1 1.328(6) . ?
C2 C3 1.375(6) . ?
C2 C1 1.371(6) . ?
C2 C4 1.472(6) . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
N3 C5 1.330(7) . ?
N3 C8 1.352(7) . ?
C5 H5 0.9500 . ?
C5 N4 1.339(7) . ?
N4 C6 1.344(7) . ?
C6 C7 1.368(13) . ?
C6 N11 1.348(7) . ?
C7 C8 1.416(10) . ?
C7 N9 1.357(7) . ?
C8 N5 1.319(11) . ?
N5 H5A 1.0223 . ?
N5 H5B 1.0460 . ?
N9 C9 1.342(7) . ?
C9 H9 0.9500 . ?
C9 N11 1.337(7) . ?
N11 Cu1A 2.150(12) . ?
Zn2 O4 2.392(10) 189_665 ?
Zn2 O4 2.392(10) 45_545 ?
Zn2 O4 2.392(10) 145_665 ?
Zn2 O4 2.392(10) . ?
Cu1A O3A 2.231(13) . ?
O3 C10A 1.29(3) . ?
C10A H10A 0.9796 . ?
C10A H10B 0.9801 . ?
C10A H10C 0.9804 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9803 . ?
C10 H10F 0.9798 . ?
C10 O3A 1.26(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
O2 Zn1 N1 97.77(13) . 11_566 ?
O2 Zn1 N0AA 127.03(14) . 95_544 ?
O2 Zn1 N9 109.6(4) . . ?
N1 Zn1 N9 103.4(2) 11_566 . ?
N0AA Zn1 N1 106.76(14) 95_544 11_566 ?
N0AA Zn1 N9 109.2(4) 95_544 . ?
N4 Cu1 Cu1 78.1(2) . 2_665 ?
N4 Cu1 O3 102.0(3) . . ?
Cu1A Cu1 Cu1 94.8(3) 2_665 2_665 ?
Cu1A Cu1 N4 92.3(4) 2_665 . ?
Cu1A Cu1 O3 78.8(8) 2_665 . ?
O3 Cu1 Cu1 173.6(8) . 2_665 ?
C4 O2 Zn1 114.7(3) . . ?
N0AA N1 Zn1 126.6(3) . 8_656 ?
C3 N1 Zn1 126.5(3) . 8_656 ?
C3 N1 N0AA 106.7(3) . . ?
N1 N0AA Zn1 121.2(3) . 45_545 ?
C1 N0AA Zn1 130.8(3) . 45_545 ?
C1 N0AA N1 107.7(3) . . ?
C3 C2 C4 128.0(4) . . ?
C1 C2 C3 104.4(4) . . ?
C1 C2 C4 127.5(4) . . ?
N1 C3 C2 110.9(4) . . ?
N1 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N0AA C1 C2 110.3(4) . . ?
N0AA C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
O2 C4 C2 115.8(4) . . ?
O1 C4 O2 122.7(4) . . ?
O1 C4 C2 121.5(4) . . ?
C5 N3 C8 119.0(8) . . ?
N3 C5 H5 116.4 . . ?
N3 C5 N4 127.1(9) . . ?
N4 C5 H5 116.4 . . ?
C5 N4 Cu1 124.8(6) . . ?
C5 N4 C6 113.1(8) . . ?
C6 N4 Cu1 122.0(7) . . ?
N4 C6 C7 125.6(7) . . ?
N4 C6 N11 125.6(7) . . ?
N11 C6 C7 108.7(7) . . ?
C6 C7 C8 116.8(6) . . ?
N9 C7 C6 109.6(8) . . ?
N9 C7 C8 133.6(8) . . ?
N3 C8 C7 118.3(7) . . ?
N5 C8 N3 117.3(9) . . ?
N5 C8 C7 124.4(8) . . ?
C8 N5 H5A 124.8 . . ?
C8 N5 H5B 122.6 . . ?
H5A N5 H5B 91.1 . . ?
C7 N9 Zn1 141.0(7) . . ?
C9 N9 Zn1 116.1(5) . . ?
C9 N9 C7 102.9(8) . . ?
N9 C9 H9 122.6 . . ?
N11 C9 N9 114.7(9) . . ?
N11 C9 H9 122.6 . . ?
C6 N11 Cu1A 124.1(7) . . ?
C9 N11 C6 103.9(7) . . ?
C9 N11 Cu1A 118.8(7) . . ?
O4 Zn2 O4 180.0(3) 189_665 45_545 ?
O4 Zn2 O4 90.0 189_665 145_665 ?
O4 Zn2 O4 89.997(2) 189_665 . ?
O4 Zn2 O4 90.0 45_545 . ?
O4 Zn2 O4 90.000(2) 45_545 145_665 ?
O4 Zn2 O4 180.0 145_665 . ?
Cu1 Cu1A N11 52.4(4) 2_665 . ?
Cu1 Cu1A O3A 83.6(6) 2_665 . ?
C10A O3 Cu1 174(6) . . ?
O3 C10A H10A 107.8 . . ?
O3 C10A H10B 110.3 . . ?
O3 C10A H10C 110.3 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.4 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
O3A C10 H10D 109.1 . . ?
O3A C10 H10E 110.0 . . ?
O3A C10 H10F 109.3 . . ?
C10 O3A Cu1A 150.0(8) . . ?

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
Zn1 O2 C4 O1 -9.9(6) . . . . ?
Zn1 O2 C4 C2 169.2(3) . . . . ?
Zn1 N1 N0AA Zn1 0.4(4) 8_656 . . 45_545 ?
Zn1 N1 N0AA C1 -174.7(3) 8_656 . . . ?
Zn1 N1 C3 C2 175.1(3) 8_656 . . . ?
Zn1 N0AA C1 C2 -174.3(3) 45_545 . . . ?
Zn1 N9 C9 N11 174.1(10) . . . . ?
Cu1 N4 C6 C7 -173.4(7) . . . . ?
Cu1 N4 C6 N11 4.8(14) . . . . ?
N1 N0AA C1 C2 0.1(5) . . . . ?
N0AA N1 C3 C2 1.0(5) . . . . ?
C3 N1 N0AA Zn1 174.4(3) . . . 45_545 ?
C3 N1 N0AA C1 -0.7(5) . . . . ?
C3 C2 C1 N0AA 0.6(5) . . . . ?
C3 C2 C4 O2 7.7(7) . . . . ?
C3 C2 C4 O1 -173.1(5) . . . . ?
C1 C2 C3 N1 -1.0(5) . . . . ?
C1 C2 C4 O2 -168.7(4) . . . . ?
C1 C2 C4 O1 10.4(8) . . . . ?
C4 C2 C3 N1 -178.1(4) . . . . ?
C4 C2 C1 N0AA 177.7(4) . . . . ?
N3 C5 N4 Cu1 175.3(10) . . . . ?
N3 C5 N4 C6 -1(2) . . . . ?
C5 N3 C8 C7 0.7(15) . . . . ?
C5 N3 C8 N5 179.3(10) . . . . ?
C5 N4 C6 C7 2.6(18) . . . . ?
C5 N4 C6 N11 -179.2(11) . . . . ?
N4 C6 C7 C8 -2.9(15) . . . . ?
N4 C6 C7 N9 178.7(12) . . . . ?
N4 C6 N11 C9 179.1(14) . . . . ?
N4 C6 N11 Cu1A 38.9(11) . . . . ?
C6 C7 C8 N3 1.0(12) . . . . ?
C6 C7 C8 N5 -177.4(7) . . . . ?
C6 C7 N9 Zn1 -175.0(11) . . . . ?
C6 C7 N9 C9 2.0(11) . . . . ?
C7 C6 N11 C9 -2.5(10) . . . . ?
C7 C6 N11 Cu1A -142.7(8) . . . . ?
C7 N9 C9 N11 -3.8(14) . . . . ?
C8 N3 C5 N4 -1.0(19) . . . . ?
C8 C7 N9 Zn1 7(2) . . . . ?
C8 C7 N9 C9 -176.0(10) . . . . ?
N9 C7 C8 N3 179.0(8) . . . . ?
N9 C7 C8 N5 0.5(16) . . . . ?
N9 C9 N11 C6 4.0(14) . . . . ?
N9 C9 N11 Cu1A 146.8(9) . . . . ?
N11 C6 C7 C8 178.7(8) . . . . ?
N11 C6 C7 N9 0.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 2842.8 235.3 ?
2 0.000 0.000 0.500 2842.8 235.3 ?
3 0.000 0.500 0.000 2842.8 235.3 ?
4 0.000 0.500 0.500 2842.8 235.3 ?
5 0.250 0.250 0.250 2025.8 594.2 ?
6 0.250 0.250 0.750 2025.8 608.7 ?
7 0.250 0.750 0.250 2025.8 608.7 ?
8 0.250 0.750 0.750 2025.8 594.2 ?
9 0.500 0.000 0.500 2842.8 235.3 ?
10 0.500 0.000 0.000 2842.8 235.3 ?
11 0.500 0.500 0.500 2842.8 235.3 ?
12 0.500 0.500 0.000 2842.8 235.3 ?
13 0.750 0.250 0.250 2025.8 608.7 ?
14 0.750 0.250 0.750 2025.8 594.2 ?
15 0.750 0.750 0.250 2025.8 594.2 ?
16 0.750 0.750 0.750 2025.8 608.7 ?

_olex2_exptl_crystal_mounting_method 
'Crystal was affixed to a MiTigen tip with fluorolube'
_olex2_submission_original_sample_id MeOH-bio-MOF-200
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zms_3_114_dmf_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2027336'
loop_
_audit_author_name
_audit_author_address
'Zachary M. Schulte'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'as-synthesized bMOF-200'
_chemical_formula_moiety         '0.01(C1488 H1440 Cu96 N960 O480 Zn192)'
_chemical_formula_sum            'C15.50 H15 Cu N10 O5 Zn2'
_chemical_formula_weight         615.65
_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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   43.6231(6)
_cell_length_b                   43.6231(6)
_cell_length_c                   43.6231(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     83014(3)
_cell_formula_units_Z            96
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    230.01
_cell_measurement_theta_max      54.67
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.3513
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.4678.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             29472
_exptl_crystal_preparation       
'Solvothermally synthesized in a sealed, evacuated tube'
_exptl_crystal_recrystallization_method 
'Crystallized during solvothermal synthesis'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            2312
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        55.426
_diffrn_reflns_theta_max         55.426
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      230.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1964
_reflns_number_total             2312
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+1523.0883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(N6)
Uanis(C6) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N6, C5, N4, C6, C9
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N4
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C6, C8, N7, N6, C7, N5, N4, C5, N3, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N4(0.5) C5(0.5) H5(0.5) N3(0.5) C9(0.5) C6(0.25) H11A(0.5)
 H11B(0.5) H11C(0.5) N6(0.5) C8(0.5) N7(0.5) H7A(0.5) H7B(0.5) C7(0.5) H7(0.5)
 N5(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
5.a Riding coordinates:
 C11(H11A,H11B,H11C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C10(H10), C7(H7)
5.c Fitted pentagon refined as free rotating group:
 N4(C5,N3,C9,C6)
5.d X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.28000(2) 0.42021(2) 0.37907(2) 0.0207(4) Uani 1 1 d . . . . .
Cu1 Cu 0.28815(6) 0.46701(4) 0.500000 0.0734(8) Uani 1 2 d S T P . .
O1 O 0.31675(11) 0.41511(12) 0.35450(11) 0.0407(13) Uani 1 1 d . . . . .
N1 N 0.36576(12) 0.42017(12) 0.26348(12) 0.0257(13) Uani 1 1 d . . . . .
N2 N 0.38183(12) 0.40456(13) 0.28535(12) 0.0256(13) Uani 1 1 d . . . . .
O2 O 0.29331(12) 0.44709(13) 0.32318(13) 0.0515(15) Uani 1 1 d . . . . .
C3 C 0.33931(15) 0.42307(15) 0.30668(16) 0.0291(16) Uani 1 1 d . . . . .
C2 C 0.36540(16) 0.40628(16) 0.31117(16) 0.0323(17) Uani 1 1 d . . . . .
H2 H 0.371021 0.397185 0.329873 0.039 Uiso 1 1 calc R . . . .
C1 C 0.34021(15) 0.43104(16) 0.27628(15) 0.0305(16) Uani 1 1 d . . . . .
H1 H 0.325090 0.442461 0.266013 0.037 Uiso 1 1 calc R . . . .
N4 N 0.2893(3) 0.4692(2) 0.46139(14) 0.036(3) Uani 0.5 1 d . U . A -1
C5 C 0.2882(3) 0.44343(16) 0.44156(19) 0.047(5) Uani 0.5 1 d G U . A -1
H5 H 0.288792 0.422762 0.447626 0.057 Uiso 0.5 1 calc R . . A -1
N3 N 0.2862(3) 0.45434(16) 0.41096(16) 0.0230(14) Uani 0.5 1 d G U . A -1
C9 C 0.2860(2) 0.48688(16) 0.41187(16) 0.0155(18) Uani 0.5 1 d G U . A -1
C6 C 0.2879(3) 0.49608(17) 0.44304(19) 0.0155(18) Uani 0.25 1 d G U . A -1
C4 C 0.31460(16) 0.42922(16) 0.32927(17) 0.0340(17) Uani 1 1 d . . . . .
N8 N 0.3280(4) 0.3850(4) 0.500000 0.115(5) Uani 1 2 d S T P A .
O3 O 0.2861(4) 0.4149(3) 0.500000 0.164(8) Uani 1 2 d S T P A .
C10 C 0.2964(6) 0.3906(6) 0.500000 0.118(7) Uani 1 2 d S T P . .
H10 H 0.283009 0.373791 0.500000 0.142 Uiso 1 2 calc RS T P A .
C11 C 0.3456(7) 0.4118(6) 0.500000 0.33(4) Uani 1 2 d S T P . .
H11A H 0.345403 0.420679 0.479610 0.489 Uiso 0.5 1 d R . . A -1
H11B H 0.366583 0.407419 0.505960 0.489 Uiso 0.5 1 d R . . A -1
H11C H 0.336653 0.426159 0.514430 0.489 Uiso 0.5 1 d R . . A -1
N6 N 0.2843(3) 0.5387(3) 0.4019(2) 0.0230(14) Uani 0.5 1 d . U . A -1
C8 C 0.2839(3) 0.5097(2) 0.3911(3) 0.018(2) Uani 0.5 1 d . U . A -1
N7 N 0.2820(2) 0.5048(4) 0.36131(19) 0.026(3) Uani 0.5 1 d . U . A -1
H7A H 0.281014 0.520235 0.348706 0.031 Uiso 0.5 1 calc R . . A -1
H7B H 0.281803 0.486151 0.354264 0.031 Uiso 0.5 1 calc R . . A -1
C7 C 0.2865(3) 0.5449(3) 0.4322(3) 0.023(3) Uani 0.5 1 d . U . A -1
H7 H 0.287100 0.565366 0.438958 0.028 Uiso 0.5 1 calc R . . A -1
N5 N 0.2879(4) 0.5224(3) 0.4524(3) 0.042(4) Uani 0.5 1 d . U . A -1
C12 C 0.3428(12) 0.3567(5) 0.500000 0.29(3) Uani 1 2 d S T P . .
H12A H 0.359834 0.357252 0.514327 0.428 Uiso 0.5 1 calc GR . . A -1
H12B H 0.350490 0.352353 0.479582 0.428 Uiso 0.5 1 calc GR . . A -1
H12C H 0.328513 0.340830 0.506091 0.428 Uiso 0.5 1 calc GR . . A -1


_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 O1 1.941(5) . ?
Zn1 N1 1.983(5) 47_544 ?
Zn1 N2 2.023(5) 5 ?
Zn1 N3 2.055(7) . ?
Cu1 Cu1 2.878(4) 99_565 ?
Cu1 N4 1.688(6) . ?
Cu1 O3 2.274(13) . ?
O1 C4 1.265(9) . ?
N1 N2 1.366(8) . ?
N1 C1 1.334(9) . ?
N2 C2 1.337(8) . ?
O2 C4 1.241(9) . ?
C3 C2 1.367(10) . ?
C3 C1 1.372(10) . ?
C3 C4 1.485(9) . ?
C2 H2 0.9400 . ?
C1 H1 0.9400 . ?
N4 C5 1.4200 . ?
N4 C6 1.4200 . ?
C5 H5 0.9400 . ?
C5 N3 1.4200 . ?
N3 C9 1.4200 . ?
C9 C6 1.4200 . ?
C9 C8 1.350(12) . ?
C6 N5 1.218(15) . ?
N8 C10 1.40(3) . ?
N8 C11 1.40(3) . ?
N8 C12 1.40(3) . ?
O3 C10 1.15(2) . ?
C10 H10 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9701 . ?
C11 H11C 0.9700 . ?
N6 C8 1.348(15) . ?
N6 C7 1.356(17) . ?
C8 N7 1.319(15) . ?
N7 H7A 0.8700 . ?
N7 H7B 0.8700 . ?
C7 H7 0.9400 . ?
C7 N5 1.322(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?

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
O1 Zn1 N1 128.9(2) . 47_544 ?
O1 Zn1 N2 96.5(2) . 5 ?
O1 Zn1 N3 110.4(3) . . ?
N1 Zn1 N2 105.7(2) 47_544 5 ?
N1 Zn1 N3 108.9(3) 47_544 . ?
N2 Zn1 N3 102.3(3) 5 . ?
N4 Cu1 Cu1 86.7(3) . 99_565 ?
N4 Cu1 O3 93.3(3) . . ?
O3 Cu1 Cu1 177.8(4) . 99_565 ?
C4 O1 Zn1 111.3(4) . . ?
N2 N1 Zn1 121.2(4) . 93_445 ?
C1 N1 Zn1 130.1(4) . 93_445 ?
C1 N1 N2 108.3(5) . . ?
N1 N2 Zn1 128.2(4) . 9 ?
C2 N2 Zn1 124.9(4) . 9 ?
C2 N2 N1 106.6(5) . . ?
C2 C3 C1 104.5(6) . . ?
C2 C3 C4 127.3(7) . . ?
C1 C3 C4 128.1(6) . . ?
N2 C2 C3 110.8(6) . . ?
N2 C2 H2 124.6 . . ?
C3 C2 H2 124.6 . . ?
N1 C1 C3 109.8(6) . . ?
N1 C1 H1 125.1 . . ?
C3 C1 H1 125.1 . . ?
C5 N4 Cu1 124.2(6) . . ?
C5 N4 C6 108.0 . . ?
C6 N4 Cu1 127.5(6) . . ?
N4 C5 H5 126.0 . . ?
N4 C5 N3 108.0 . . ?
N3 C5 H5 126.0 . . ?
C5 N3 Zn1 113.7(4) . . ?
C5 N3 C9 108.0 . . ?
C9 N3 Zn1 137.9(4) . . ?
N3 C9 C6 108.0 . . ?
C8 C9 N3 136.0(7) . . ?
C8 C9 C6 116.0(7) . . ?
N4 C6 C9 108.0 . . ?
N5 C6 N4 125.9(7) . . ?
N5 C6 C9 126.1(7) . . ?
O1 C4 C3 115.8(7) . . ?
O2 C4 O1 123.2(6) . . ?
O2 C4 C3 121.0(7) . . ?
C10 N8 C11 113(2) . . ?
C12 N8 C10 128(3) . . ?
C12 N8 C11 119(3) . . ?
C10 O3 Cu1 154.7(18) . . ?
N8 C10 H10 118.5 . . ?
O3 C10 N8 123(2) . . ?
O3 C10 H10 118.5 . . ?
N8 C11 H11A 109.1 . . ?
N8 C11 H11B 110.7 . . ?
N8 C11 H11C 108.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 N6 C7 122.0(11) . . ?
N6 C8 C9 117.1(10) . . ?
N7 C8 C9 123.1(10) . . ?
N7 C8 N6 119.8(11) . . ?
C8 N7 H7A 120.0 . . ?
C8 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N6 C7 H7 119.8 . . ?
N5 C7 N6 120.3(13) . . ?
N5 C7 H7 119.8 . . ?
C6 N5 C7 118.4(11) . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
N8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C4 O2 8.6(9) . . . . ?
Zn1 O1 C4 C3 -171.0(5) . . . . ?
Zn1 N1 N2 Zn1 -0.4(7) 93_445 . . 9 ?
Zn1 N1 N2 C2 -173.5(4) 93_445 . . . ?
Zn1 N1 C1 C3 173.6(5) 93_445 . . . ?
Zn1 N2 C2 C3 -174.3(5) 9 . . . ?
Zn1 N3 C9 C6 171.9(11) . . . . ?
Zn1 N3 C9 C8 -6.8(18) . . . . ?
Cu1 Cu1 N4 C5 -176.6(7) 99_565 . . . ?
Cu1 Cu1 N4 C6 -4.3(8) 99_565 . . . ?
Cu1 N4 C5 N3 173.6(10) . . . . ?
Cu1 N4 C6 C9 -173.3(10) . . . . ?
Cu1 N4 C6 N5 6.0(15) . . . . ?
Cu1 O3 C10 N8 0.0 . . . . ?
N1 N2 C2 C3 -1.0(8) . . . . ?
N2 N1 C1 C3 0.7(8) . . . . ?
C2 C3 C1 N1 -1.2(8) . . . . ?
C2 C3 C4 O1 -6.7(11) . . . . ?
C2 C3 C4 O2 173.6(7) . . . . ?
C1 N1 N2 Zn1 173.2(5) . . . 9 ?
C1 N1 N2 C2 0.2(7) . . . . ?
C1 C3 C2 N2 1.4(8) . . . . ?
C1 C3 C4 O1 168.4(7) . . . . ?
C1 C3 C4 O2 -11.2(12) . . . . ?
N4 C5 N3 Zn1 -174.1(8) . . . . ?
N4 C5 N3 C9 0.0 . . . . ?
N4 C6 N5 C7 180.0(11) . . . . ?
C5 N4 C6 C9 0.0 . . . . ?
C5 N4 C6 N5 179.3(17) . . . . ?
C5 N3 C9 C6 0.0 . . . . ?
C5 N3 C9 C8 -178.6(13) . . . . ?
N3 C9 C6 N4 0.0 . . . . ?
N3 C9 C6 N5 -179.3(17) . . . . ?
N3 C9 C8 N6 179.3(9) . . . . ?
N3 C9 C8 N7 -1.5(19) . . . . ?
C9 C6 N5 C7 -1(2) . . . . ?
C6 N4 C5 N3 0.0 . . . . ?
C6 C9 C8 N6 0.8(13) . . . . ?
C6 C9 C8 N7 179.9(9) . . . . ?
C4 C3 C2 N2 177.5(6) . . . . ?
C4 C3 C1 N1 -177.3(7) . . . . ?
O3 Cu1 N4 C5 1.1(9) . . . . ?
O3 Cu1 N4 C6 173.5(9) . . . . ?
C11 N8 C10 O3 0.0 . . . . ?
N6 C7 N5 C6 2(2) . . . . ?
C8 C9 C6 N4 178.9(10) . . . . ?
C8 C9 C6 N5 -0.4(17) . . . . ?
C8 N6 C7 N5 -1(2) . . . . ?
C7 N6 C8 C9 0.0(17) . . . . ?
C7 N6 C8 N7 -179.2(12) . . . . ?
C12 N8 C10 O3 180.0 . . . . ?

_olex2_date_sample_data_collection 2019-03-01
_olex2_exptl_crystal_mounting_method 
'Mounted on a MiTeGen tip with fluorolube oil'
_olex2_submission_original_sample_id as-synthesized-bMOF-200
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zms_bmof_201_dry_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2023791'
loop_
_audit_author_name
_audit_author_address
'Zachary M. Schulte'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
liuchong@scu.edu.cn
_chemical_name_common            bMOF-201
_chemical_name_systematic        bio-MOF-201
_chemical_formula_moiety         'C15 H13 N9 O7 Zn3'
_chemical_formula_sum            'C15 H13 N9 O7 Zn3'
_chemical_formula_weight         627.45
_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 0.0181 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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   43.1097(5)
_cell_length_b                   43.1097(5)
_cell_length_c                   43.1097(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     80117(3)
_cell_formula_units_Z            96
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      58.968
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   0.257
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    2.865
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.5116.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             29952
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.65
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            79464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.964
_diffrn_reflns_theta_max         58.964
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2366
_reflns_number_total             2535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.134
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0000005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+3439.8364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2445
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C10-O4
 1.24 with sigma of 0.02
 O5-C9
 1.48 with sigma of 0.02
 O3-C10
 1.27 with sigma of 0.02
 Zn2-O5
 1.99 with sigma of 0.02
 Zn2-O3
 1.96 with sigma of 0.02
 O3-O4
 2.173 with sigma of 0.02
 O5-H5
 0.87 with sigma of 0.01
 C9-H5
 1.985305 with sigma of 0.02
 Zn2-H5
 2.308733 with sigma of 0.02
3. Rigid bond restraints
 Zn2, O3, O4, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O5 \\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Zn2 \\sim O3 \\sim O4 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5. Others
 Fixed Sof: H5(0.5) H1A(0.5) H1B(0.5) C3(0.5) C6(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
6.a Rotating group:
 N1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5A), C7(H7), C10(H10)
6.c Idealised Me refined with everything fixed:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.28001(2) 0.57866(2) 0.38178(2) 0.0253(4) Uani 1 1 d . . . . .
Zn2 Zn 0.32575(7) 0.53899(5) 0.500000 0.0880(9) Uani 1 2 d DS TU P . .
O1 O 0.31570(12) 0.58108(13) 0.35466(12) 0.0385(13) Uani 1 1 d . . . . .
O2 O 0.29323(13) 0.54843(14) 0.32216(14) 0.0456(14) Uani 1 1 d . . . . .
O3 O 0.3176(10) 0.5852(3) 0.500000 0.40(2) Uani 1 2 d DS TU P . .
O4 O 0.3370(13) 0.6318(5) 0.500000 0.46(3) Uani 1 2 d DS TU P . .
O5 O 0.3688(4) 0.5190(3) 0.500000 0.36(3) Uani 1 2 d DS TU P . .
H5 H 0.3620(6) 0.500000 0.500000 0.535 Uiso 2 4 d DS U P . .
N1 N 0.2800(2) 0.500000 0.3653(2) 0.043(2) Uani 1 2 d S T P . .
H1A H 0.278778 0.481769 0.361869 0.051 Uiso 0.5 1 d R U P . .
H1B H 0.262355 0.510699 0.359466 0.051 Uiso 0.5 1 d R U P . .
N2 N 0.28726(18) 0.54282(18) 0.4113(2) 0.058(2) Uani 1 1 d . . . . .
N3 N 0.3017(2) 0.5273(2) 0.4611(2) 0.073(3) Uani 1 1 d . . . . .
N4 N 0.36639(13) 0.57774(13) 0.26287(14) 0.0285(14) Uani 1 1 d . . . . .
N5 N 0.38225(13) 0.59408(13) 0.28604(13) 0.0259(13) Uani 1 1 d . . . . .
C1 C 0.2950(3) 0.5495(3) 0.4399(3) 0.082(4) Uani 1 1 d . . . . .
H1 H 0.295857 0.570654 0.445973 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2980(4) 0.500000 0.4482(3) 0.073(5) Uani 1 2 d S T P . .
C3 C 0.2884(4) 0.5136(3) 0.4177(4) 0.035(4) Uani 0.5 1 d . . P . .
C4 C 0.33967(15) 0.57408(16) 0.30647(18) 0.0290(16) Uani 1 1 d . . . . .
C5 C 0.36566(17) 0.59236(16) 0.31176(17) 0.0302(16) Uani 1 1 d . . . . .
H5A H 0.370727 0.602091 0.330868 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2849(3) 0.5096(3) 0.3958(4) 0.023(3) Uani 0.5 1 d . . P . .
C7 C 0.34118(17) 0.56552(17) 0.27564(16) 0.0303(16) Uani 1 1 d . . . . .
H7 H 0.326474 0.552855 0.265199 0.036 Uiso 1 1 calc R U . . .
C8 C 0.31419(18) 0.56698(18) 0.3293(2) 0.038(2) Uani 1 1 d . . . . .
C9 C 0.4040(6) 0.5182(14) 0.500000 0.41(4) Uani 1 2 d DS TU P . .
H9A H 0.411079 0.496981 0.495778 0.610 Uiso 0.5 1 calc . U P A -1
H9B H 0.411720 0.524837 0.520308 0.610 Uiso 0.5 1 calc . U P B -1
H9C H 0.411888 0.532147 0.483913 0.610 Uiso 0.5 1 calc . U P C -1
C10 C 0.3404(10) 0.6022(7) 0.500000 0.45(3) Uani 1 2 d DS TU P . .
H10 H 0.360635 0.593427 0.500000 0.534 Uiso 1 2 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
Zn1 O1 1.935(5) . ?
Zn1 N2 2.027(7) . ?
Zn1 N4 1.964(6) 47_544 ?
Zn1 N5 1.998(6) 6_566 ?
Zn2 O3 2.023(15) . ?
Zn2 O5 2.046(17) . ?
Zn2 N3 2.033(10) . ?
Zn2 N3 2.033(10) 98_556 ?
O1 C8 1.251(10) . ?
O2 C8 1.246(10) . ?
O3 C10 1.23(2) . ?
O4 C10 1.285(19) . ?
O5 H5 0.869(10) . ?
O5 C9 1.519(19) . ?
N1 H1A 0.801(8) 99_565 ?
N1 H1A 0.8011 . ?
N1 H1B 0.9228 . ?
N1 H1B 0.92(10) 99_565 ?
N1 C6 1.394(17) . ?
N2 C1 1.307(16) . ?
N2 C3 1.288(17) . ?
N2 C6 1.584(15) . ?
N3 C1 1.358(13) . ?
N3 C2 1.312(11) . ?
N4 N5 1.400(8) . ?
N4 C7 1.327(9) . ?
N5 C5 1.321(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.50(2) 99_565 ?
C2 C3 1.50(2) . ?
C3 C3 1.18(3) 99_565 ?
C3 C6 0.973(19) . ?
C3 C6 1.387(19) 99_565 ?
C4 C5 1.389(10) . ?
C4 C7 1.381(10) . ?
C4 C8 1.508(10) . ?
C5 H5A 0.9500 . ?
C6 C6 0.83(2) 99_565 ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?

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
O1 Zn1 N2 107.3(3) . . ?
O1 Zn1 N4 123.1(2) . 47_544 ?
O1 Zn1 N5 99.6(2) . 6_566 ?
N4 Zn1 N2 110.0(3) 47_544 . ?
N4 Zn1 N5 108.4(2) 47_544 6_566 ?
N5 Zn1 N2 107.2(3) 6_566 . ?
O3 Zn2 O5 124.9(12) . . ?
O3 Zn2 N3 99.0(7) . . ?
O3 Zn2 N3 99.0(7) . 98_556 ?
N3 Zn2 O5 110.9(3) . . ?
N3 Zn2 O5 110.9(3) 98_556 . ?
N3 Zn2 N3 111.0(6) 98_556 . ?
C8 O1 Zn1 117.3(5) . . ?
C10 O3 Zn2 117(2) . . ?
Zn2 O5 H5 95.2(16) . . ?
C9 O5 Zn2 156(2) . . ?
C9 O5 H5 108(2) . . ?
H1A N1 H1A 157.6 . 99_565 ?
H1A N1 H1B 112.8 . . ?
H1A N1 H1B 53.7 . 99_565 ?
H1A N1 H1B 112.9 99_565 99_565 ?
H1B N1 H1A 53.7 . 99_565 ?
H1B N1 H1B 60.0 . 99_565 ?
C6 N1 H1A 83.7(5) . 99_565 ?
C6 N1 H1A 118.3 . . ?
C6 N1 H1B 121.9(8) . 99_565 ?
C6 N1 H1B 103.4 . . ?
C1 N2 Zn1 117.6(8) . . ?
C1 N2 C6 127.9(9) . . ?
C3 N2 Zn1 152.1(11) . . ?
C3 N2 C1 90.3(11) . . ?
C3 N2 C6 37.9(9) . . ?
C6 N2 Zn1 114.4(7) . . ?
C1 N3 Zn2 119.3(9) . . ?
C2 N3 Zn2 129.6(8) . . ?
C2 N3 C1 108.5(11) . . ?
N5 N4 Zn1 119.7(4) . 93_445 ?
C7 N4 Zn1 132.4(5) . 93_445 ?
C7 N4 N5 107.7(6) . . ?
N4 N5 Zn1 125.5(4) . 12_665 ?
C5 N5 Zn1 126.5(5) . 12_665 ?
C5 N5 N4 107.8(5) . . ?
N2 C1 N3 122.3(13) . . ?
N2 C1 H1 118.8 . . ?
N3 C1 H1 118.8 . . ?
N3 C2 N3 127.2(13) . 99_565 ?
N3 C2 C3 139.5(11) . 99_565 ?
N3 C2 C3 139.5(11) 99_565 . ?
N3 C2 C3 93.2(8) . . ?
N3 C2 C3 93.2(8) 99_565 99_565 ?
C3 C2 C3 46.3(14) 99_565 . ?
N2 C3 C2 125.5(15) . . ?
N2 C3 C6 123.9(14) . 99_565 ?
C3 C3 N2 167.5(10) 99_565 . ?
C3 C3 C2 66.9(7) 99_565 . ?
C3 C3 C6 43.6(8) 99_565 99_565 ?
C6 C3 N2 87.8(13) . . ?
C6 C3 C2 110.1(11) 99_565 . ?
C6 C3 C2 145.7(17) . . ?
C6 C3 C3 79.8(11) . 99_565 ?
C6 C3 C6 36.1(12) . 99_565 ?
C5 C4 C8 126.6(7) . . ?
C7 C4 C5 105.8(6) . . ?
C7 C4 C8 127.6(7) . . ?
N5 C5 C4 109.3(6) . . ?
N5 C5 H5A 125.3 . . ?
C4 C5 H5A 125.3 . . ?
N1 C6 N1 0.0(8) 99_565 . ?
N1 C6 H1A 31.4(4) . 99_565 ?
N1 C6 H1A 31.4(4) 99_565 99_565 ?
N1 C6 N2 132.7(10) 99_565 . ?
N1 C6 N2 132.7(10) . . ?
N2 C6 H1A 101.4(8) . 99_565 ?
C3 C6 N1 116.3(10) 99_565 99_565 ?
C3 C6 N1 116.3(10) 99_565 . ?
C3 C6 N1 172.9(15) . . ?
C3 C6 N1 172.9(15) . 99_565 ?
C3 C6 H1A 147.7(11) 99_565 99_565 ?
C3 C6 H1A 155.7(14) . 99_565 ?
C3 C6 N2 111.0(10) 99_565 . ?
C3 C6 N2 54.4(11) . . ?
C3 C6 C3 56.6(15) . 99_565 ?
C6 C6 N1 72.7(5) 99_565 99_565 ?
C6 C6 N1 72.7(5) 99_565 . ?
C6 C6 H1A 104.0(5) 99_565 99_565 ?
C6 C6 N2 154.6(6) 99_565 . ?
C6 C6 C3 43.7(8) 99_565 99_565 ?
C6 C6 C3 100.2(11) 99_565 . ?
N4 C7 C4 109.4(6) . . ?
N4 C7 H7 125.3 . . ?
C4 C7 H7 125.3 . . ?
O1 C8 C4 115.7(7) . . ?
O2 C8 O1 124.5(7) . . ?
O2 C8 C4 119.7(7) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 O4 120(3) . . ?
O3 C10 H10 119.9 . . ?
O4 C10 H10 119.9 . . ?

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
Zn1 O1 C8 O2 -9.7(10) . . . . ?
Zn1 O1 C8 C4 169.2(5) . . . . ?
Zn1 N2 C1 N3 -176.9(9) . . . . ?
Zn1 N2 C3 C2 176.8(12) . . . . ?
Zn1 N2 C3 C3 5(5) . . . 99_565 ?
Zn1 N2 C3 C6 6(3) . . . . ?
Zn1 N2 C3 C6 6(3) . . . 99_565 ?
Zn1 N2 C6 N1 3.1(17) . . . . ?
Zn1 N2 C6 N1 3.1(17) . . . 99_565 ?
Zn1 N2 C6 C3 -176.8(10) . . . 99_565 ?
Zn1 N2 C6 C3 -177.1(14) . . . . ?
Zn1 N2 C6 C6 -176.4(9) . . . 99_565 ?
Zn1 N4 N5 Zn1 -2.1(7) 93_445 . . 12_665 ?
Zn1 N4 N5 C5 173.7(5) 93_445 . . . ?
Zn1 N4 C7 C4 -174.0(5) 93_445 . . . ?
Zn1 N5 C5 C4 178.2(5) 12_665 . . . ?
Zn2 O3 C10 O4 180.0 . . . . ?
Zn2 N3 C1 N2 161.4(8) . . . . ?
Zn2 N3 C2 N3 20(3) . . . 99_565 ?
Zn2 N3 C2 C3 -161.4(10) . . . . ?
Zn2 N3 C2 C3 -162.0(17) . . . 99_565 ?
N2 C3 C6 C3 -179.7(6) . . . 99_565 ?
N2 C3 C6 C6 -179.7(7) . . . 99_565 ?
N3 C2 C3 N2 -179.0(18) 99_565 . . . ?
N3 C2 C3 N2 2(2) . . . . ?
N3 C2 C3 C3 -179.5(12) . . . 99_565 ?
N3 C2 C3 C3 -0.8(19) 99_565 . . 99_565 ?
N3 C2 C3 C6 166(3) . . . . ?
N3 C2 C3 C6 -7(3) 99_565 . . 99_565 ?
N3 C2 C3 C6 174.6(13) . . . 99_565 ?
N3 C2 C3 C6 -15(5) 99_565 . . . ?
N4 N5 C5 C4 2.4(8) . . . . ?
N5 N4 C7 C4 1.5(8) . . . . ?
C1 N2 C3 C2 -3.3(18) . . . . ?
C1 N2 C3 C3 -176(4) . . . 99_565 ?
C1 N2 C3 C6 -174.5(16) . . . 99_565 ?
C1 N2 C3 C6 -174.3(14) . . . . ?
C1 N2 C6 N1 -172.6(13) . . . . ?
C1 N2 C6 N1 -172.6(13) . . . 99_565 ?
C1 N2 C6 C3 7.5(18) . . . 99_565 ?
C1 N2 C6 C3 7.2(18) . . . . ?
C1 N2 C6 C6 8(2) . . . 99_565 ?
C1 N3 C2 N3 -178.9(14) . . . 99_565 ?
C1 N3 C2 C3 0.0(14) . . . . ?
C1 N3 C2 C3 -1(3) . . . 99_565 ?
C2 N3 C1 N2 -2.3(17) . . . . ?
C2 C3 C6 N2 -167(4) . . . . ?
C2 C3 C6 C3 13(3) . . . 99_565 ?
C2 C3 C6 C6 13(3) . . . 99_565 ?
C3 N2 C1 N3 3.1(14) . . . . ?
C3 N2 C6 N1 -180(100) . . . . ?
C3 N2 C6 N1 -180(100) . . . 99_565 ?
C3 N2 C6 C3 0.2(6) . . . 99_565 ?
C3 N2 C6 C6 0.6(15) . . . 99_565 ?
C3 C2 C3 N2 -178.2(12) 99_565 . . . ?
C3 C2 C3 C6 -5.9(15) 99_565 . . 99_565 ?
C3 C2 C3 C6 -14(4) 99_565 . . . ?
C3 C3 C6 N2 179.7(7) 99_565 . . . ?
C3 C3 C6 C6 0.004(5) 99_565 . . 99_565 ?
C5 C4 C7 N4 -0.1(8) . . . . ?
C5 C4 C8 O1 6.0(11) . . . . ?
C5 C4 C8 O2 -175.0(7) . . . . ?
C6 N2 C1 N3 -1.3(18) . . . . ?
C6 N2 C3 C2 171(3) . . . . ?
C6 N2 C3 C3 -1(3) . . . 99_565 ?
C6 N2 C3 C6 -0.2(5) . . . 99_565 ?
C6 C3 C6 N2 179.7(7) 99_565 . . . ?
C6 C3 C6 C3 -0.004(11) 99_565 . . 99_565 ?
C7 N4 N5 Zn1 -178.3(5) . . . 12_665 ?
C7 N4 N5 C5 -2.5(8) . . . . ?
C7 C4 C5 N5 -1.5(8) . . . . ?
C7 C4 C8 O1 -169.7(7) . . . . ?
C7 C4 C8 O2 9.3(12) . . . . ?
C8 C4 C5 N5 -178.0(7) . . . . ?
C8 C4 C7 N4 176.3(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.753 -0.960 -0.173 34730.4 3276.6 ?
2 0.000 0.000 0.250 11.6 2.0 ?
3 0.000 0.000 0.750 11.6 2.0 ?
4 0.000 0.250 0.000 11.6 2.0 ?
5 0.000 0.250 0.500 11.6 2.0 ?
6 0.000 0.500 0.250 11.6 2.0 ?
7 0.000 0.500 0.750 11.6 2.0 ?
8 0.000 0.750 0.000 11.6 2.0 ?
9 0.000 0.750 0.500 11.6 2.0 ?
10 0.250 0.000 0.000 11.6 2.0 ?
11 0.250 0.000 0.500 11.6 2.0 ?
12 0.250 0.500 0.000 11.6 2.0 ?
13 0.250 0.500 0.500 11.6 2.0 ?
14 0.500 0.000 0.250 11.6 2.0 ?
15 0.500 0.000 0.750 11.6 2.0 ?
16 0.500 0.250 0.500 11.6 2.0 ?
17 0.500 0.250 0.000 11.6 2.0 ?
18 0.500 0.500 0.250 11.6 2.0 ?
19 0.500 0.500 0.750 11.6 2.0 ?
20 0.500 0.750 0.000 11.6 2.0 ?
21 0.500 0.750 0.500 11.6 2.0 ?
22 0.750 0.000 0.000 11.6 2.0 ?
23 0.750 0.000 0.500 11.6 2.0 ?
24 0.750 0.500 0.500 11.6 2.0 ?
25 0.750 0.500 0.000 11.6 2.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-03-02
_olex2_submission_original_sample_id bMOF-201
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Solvothermal synthesis and crystallisation'
