# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ZIF-7_Activated
_database_code_depnum_ccdc_archive 'CCDC 2101613'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_Activated
_chemical_formula_sum            'C42 H30 N12 Zn3'
_chemical_formula_weight         898.95
_cell_formula_units_Z            2
_cell_length_a                   11.320(3)
_cell_length_b                   14.158(4)
_cell_length_c                   14.212(5)
_cell_angle_alpha                109.82(2)
_cell_angle_beta                 95.30(2)
_cell_angle_gamma                109.459(19)
_cell_volume                     1965.5(11)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_exptl_crystal_density_diffrn    1.519
_symmetry_space_group_name_Hall  '-P 1'
_computing_structure_refinement  'Topas Academic'
_refine_ls_number_parameters     70
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_number_restraints     3000
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      7.0(1)
_cell_measurement_temperature    7.0(1)
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      7
_cell_measurement_reflns_used    1915
_diffrn_reflns_number            1915
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       N/A

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 2 0.442(6) 0.701(5) 0.774(5) 1 0.8(12)
Zn2 Zn 2 0.207(7) 0.255(5) 0.502(5) 1 2.0(16)
Zn3 Zn 2 0.239(6) 0.050(5) 0.808(4) 1 0.8(14)
C1a C 2 0.329(10) 0.884(7) 0.815(7) 1 5.8(5)
H1a H 2 0.229(13) 0.828(12) 0.799(13) 1 5.8(5)
N1a N 2 0.3660(4) 0.9934(10) 0.8405(2) 1 5.8(5)
C2a C 2 0.4971(4) 1.0316(10) 0.8530(2) 1 5.8(5)
C3a C 2 0.5825(4) 1.1364(10) 0.8792(2) 1 5.8(5)
C4a C 2 0.7119(4) 1.1540(10) 0.8871(2) 1 5.8(5)
C5a C 2 0.7526(4) 1.0651(10) 0.8682(2) 1 5.8(5)
C7a C 2 0.6593(4) 0.9553(10) 0.8406(2) 1 5.8(5)
C6a C 2 0.5344(4) 0.9412(10) 0.8337(2) 1 5.8(5)
N3a N 2 0.4260(4) 0.8439(10) 0.8084(2) 1 5.8(5)
H3a H 2 0.5473(4) 1.2013(10) 0.8929(2) 1 5.8(5)
H4a H 2 0.7820(4) 1.2361(10) 0.9077(2) 1 5.8(5)
H5a H 2 0.8543(4) 1.0808(10) 0.8747(2) 1 5.8(5)
H7a H 2 0.6918(4) 0.8888(10) 0.8265(2) 1 5.8(5)
C1b C 2 0.294(7) 0.486(6) 0.644(5) 1 1.8(4)
H1b H 2 0.368(11) 0.500(11) 0.602(9) 1 1.8(4)
N1b N 2 0.28300(10) 0.5667(8) 0.7254(8) 1 1.8(4)
C2b C 2 0.17821(10) 0.5144(8) 0.7562(8) 1 1.8(4)
C3b C 2 0.12549(10) 0.5577(8) 0.8346(8) 1 1.8(4)
C4b C 2 0.01807(10) 0.4865(8) 0.8502(8) 1 1.8(4)
C5b C 2 -0.03407(10) 0.3726(8) 0.7862(8) 1 1.8(4)
C7b C 2 0.02442(10) 0.3298(8) 0.7039(8) 1 1.8(4)
C6b C 2 0.12865(10) 0.4013(8) 0.6909(8) 1 1.8(4)
N3b N 2 0.20254(10) 0.3810(8) 0.6175(8) 1 1.8(4)
H3b H 2 0.16823(10) 0.6445(8) 0.8812(8) 1 1.8(4)
H4b H 2 -0.02596(10) 0.5182(8) 0.9117(8) 1 1.8(4)
H5b H 2 -0.11804(10) 0.3185(8) 0.7998(8) 1 1.8(4)
H7b H 2 -0.01628(10) 0.2432(8) 0.6560(8) 1 1.8(4)
C1c C 2 0.382(7) 0.299(9) 0.378(7) 1 4.3(5)
H1c H 2 0.299(13) 0.282(14) 0.321(12) 1 4.3(5)
N1c N 2 0.37645(6) 0.30492(6) 0.4756(9) 1 4.3(5)
C2c C 2 0.49975(6) 0.32695(6) 0.5217(9) 1 4.3(5)
C3c C 2 0.54707(6) 0.34123(6) 0.6200(9) 1 4.3(5)
C4c C 2 0.67718(6) 0.36300(6) 0.6483(9) 1 4.3(5)
C5c C 2 0.75708(6) 0.36992(6) 0.5765(9) 1 4.3(5)
C7c C 2 0.70347(6) 0.35430(6) 0.4731(9) 1 4.3(5)
C6c C 2 0.57673(6) 0.33329(6) 0.4482(9) 1 4.3(5)
N3c N 2 0.50187(6) 0.31513(6) 0.3540(9) 1 4.3(5)
H3c H 2 0.48294(6) 0.33527(6) 0.6718(9) 1 4.3(5)
H4c H 2 0.71762(6) 0.37473(6) 0.7256(9) 1 4.3(5)
H5c H 2 0.85844(6) 0.38700(6) 0.6004(9) 1 4.3(5)
H7c H 2 0.76535(6) 0.35981(6) 0.4196(9) 1 4.3(5)
C1d C 2 0.995(8) 0.094(7) 0.336(7) 1 3.9(4)
H1d H 2 0.977(15) 0.044(13) 0.381(11) 1 3.9(4)
N1d N 2 1.0683(7) 0.2036(10) 0.3781(4) 1 3.9(4)
C2d C 2 1.0656(7) 0.2343(10) 0.2966(4) 1 3.9(4)
C3d C 2 1.1239(7) 0.3358(10) 0.2960(4) 1 3.9(4)
C4d C 2 1.1061(7) 0.3457(10) 0.2023(4) 1 3.9(4)
C5d C 2 1.0294(7) 0.2525(10) 0.1108(4) 1 3.9(4)
C7d C 2 0.9692(7) 0.1465(10) 0.1145(4) 1 3.9(4)
C6d C 2 0.9886(7) 0.1399(10) 0.2069(4) 1 3.9(4)
N3d N 2 0.9414(7) 0.0475(10) 0.2312(4) 1 3.9(4)
H3d H 2 1.1812(7) 0.4041(10) 0.3672(4) 1 3.9(4)
H4d H 2 1.1510(7) 0.4249(10) 0.1992(4) 1 3.9(4)
H5d H 2 1.0169(7) 0.2622(10) 0.0385(4) 1 3.9(4)
H7d H 2 0.9114(7) 0.0766(10) 0.0445(4) 1 3.9(4)
C1e C 2 0.216(7) 0.155(6) 0.660(4) 1 1.0(2)
H1e H 2 0.182(11) 0.211(8) 0.712(8) 1 1.0(2)
N1e N 2 0.2659(5) 0.0899(6) 0.6880(3) 1 1.0(2)
C2e C 2 0.2957(5) 0.0331(6) 0.6009(3) 1 1.0(2)
C3e C 2 0.3487(5) -0.0433(6) 0.5868(3) 1 1.0(2)
C4e C 2 0.3698(5) -0.0895(6) 0.4900(3) 1 1.0(2)
C5e C 2 0.3367(5) -0.0576(6) 0.4093(3) 1 1.0(2)
C7e C 2 0.2808(5) 0.0236(6) 0.4272(3) 1 1.0(2)
C6e C 2 0.2617(5) 0.0668(6) 0.5221(3) 1 1.0(2)
N3e N 2 0.2094(5) 0.1461(6) 0.5591(3) 1 1.0(2)
H3e H 2 0.3723(5) -0.0651(6) 0.6502(3) 1 1.0(2)
H4e H 2 0.4116(5) -0.1503(6) 0.4764(3) 1 1.0(2)
H5e H 2 0.3540(5) -0.0948(6) 0.3343(3) 1 1.0(2)
H7e H 2 0.2562(5) 0.0469(6) 0.3651(3) 1 1.0(2)
C1f C 2 0.357(6) 0.174(5) 0.019(5) 1 1.0(3)
H1f H 2 0.363(11) 0.098(9) 0.013(9) 1 1.0(3)
N1f N 2 0.4327(7) 0.2721(9) 0.0975(7) 1 1.0(3)
C2f C 2 0.3949(7) 0.3465(9) 0.0762(7) 1 1.0(3)
C3f C 2 0.4397(7) 0.4569(9) 0.1304(7) 1 1.0(3)
C4f C 2 0.3849(7) 0.5148(9) 0.0922(7) 1 1.0(3)
C5f C 2 0.2857(7) 0.4598(9) -0.0004(7) 1 1.0(3)
C6f C 2 0.2962(7) 0.2891(9) -0.0163(7) 1 1.0(3)
C7f C 2 0.2408(7) 0.3428(9) -0.0557(7) 1 1.0(3)
N3f N 2 0.2704(7) 0.1767(9) -0.0546(7) 1 1.0(3)
H3f H 2 0.5151(7) 0.4952(9) 0.2003(7) 1 1.0(3)
H4f H 2 0.4183(7) 0.6024(9) 0.1333(7) 1 1.0(3)
H5f H 2 0.2443(7) 0.5067(9) -0.0288(7) 1 1.0(3)
H7f H 2 0.1655(7) 0.3023(9) -0.1257(7) 1 1.0(3)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1a H1a 1.09(19) . 1_555 N
C1a N1a 1.37(10) . 1_555 N
C1a N3a 1.39(12) . 1_555 N
C1b H1b 1.08(16) . 1_555 N
C1b N1b 1.37(7) . 1_555 N
C1b N3b 1.40(9) . 1_555 N
C1c H1c 1.08(18) . 1_555 N
C1c N1c 1.37(10) . 1_555 N
C1c N3c 1.39(9) . 1_555 N
C1d H1d 1.1(2) . 1_555 N
C1d N1d 1.37(10) . 1_555 N
C1d N3d 1.39(9) . 1_555 N
C1e H1e 1.09(14) . 1_555 N
C1e N1e 1.37(8) . 1_555 N
C1e N3e 1.39(6) . 1_555 N
C1f H1f 1.08(15) . 1_555 N
C1f N1f 1.37(7) . 1_555 N
C1f N3f 1.39(7) . 1_555 N
C2a N1a 1.370(11) . 1_555 N
C2a C3a 1.370(18) . 1_555 N
C2a C6a 1.427(16) . 1_555 N
C2b C3b 1.370(12) . 1_555 N
C2b N1b 1.370(12) . 1_555 N
C2b C6b 1.428(16) . 1_555 N
C2c N1c 1.370(7) . 1_555 N
C2c C3c 1.370(16) . 1_555 N
C2c C6c 1.428(11) . 1_555 N
C2d N1d 1.369(13) . 1_555 N
C2d C3d 1.371(19) . 1_555 N
C2d C6d 1.426(12) . 1_555 N
C2e N1e 1.370(7) . 1_555 N
C2e C3e 1.370(10) . 1_555 N
C2e C6e 1.427(9) . 1_555 N
C2f C3f 1.370(17) . 1_555 N
C2f N1f 1.370(16) . 1_555 N
C2f C6f 1.427(13) . 1_555 N
C3a H3a 1.085(15) . 1_555 N
C3a C2a 1.370(18) . 1_555 N
C3a C4a 1.389(10) . 1_555 N
C3b H3b 1.084(16) . 1_555 N
C3b C2b 1.370(12) . 1_555 N
C3b C4b 1.389(13) . 1_555 N
C3c H3c 1.085(11) . 1_555 N
C3c C2c 1.370(16) . 1_555 N
C3c C4c 1.389(5) . 1_555 N
C3d H3d 1.085(11) . 1_555 N
C3d C2d 1.371(19) . 1_555 N
C3d C4d 1.389(11) . 1_555 N
C3e H3e 1.085(8) . 1_555 N
C3e C2e 1.370(10) . 1_555 N
C3e C4e 1.390(6) . 1_555 N
C3f H3f 1.086(13) . 1_555 N
C3f C2f 1.370(17) . 1_555 N
C3f C4f 1.389(16) . 1_555 N
C4a H4a 1.086(17) . 1_555 N
C4a C3a 1.389(10) . 1_555 N
C4a C5a 1.431(15) . 1_555 N
C4b H4b 1.085(12) . 1_555 N
C4b C3b 1.389(13) . 1_555 N
C4b C5b 1.431(16) . 1_555 N
C4c H4c 1.085(15) . 1_555 N
C4c C3c 1.389(5) . 1_555 N
C4c C5c 1.431(11) . 1_555 N
C4d H4d 1.084(19) . 1_555 N
C4d C3d 1.389(11) . 1_555 N
C4d C5d 1.432(12) . 1_555 N
C4e H4e 1.085(10) . 1_555 N
C4e C3e 1.390(6) . 1_555 N
C4e C5e 1.430(9) . 1_555 N
C4f H4f 1.085(17) . 1_555 N
C4f C3f 1.389(16) . 1_555 N
C4f C5f 1.431(13) . 1_555 N
C5a H5a 1.086(10) . 1_555 N
C5a C4a 1.431(15) . 1_555 N
C5a C7a 1.450(17) . 1_555 N
C5b H5b 1.085(13) . 1_555 N
C5b C4b 1.431(16) . 1_555 N
C5b C7b 1.450(12) . 1_555 N
C5c H5c 1.085(5) . 1_555 N
C5c C4c 1.431(11) . 1_555 N
C5c C7c 1.450(15) . 1_555 N
C5d H5d 1.085(11) . 1_555 N
C5d C4d 1.432(12) . 1_555 N
C5d C7d 1.449(19) . 1_555 N
C5e H5e 1.086(6) . 1_555 N
C5e C4e 1.430(9) . 1_555 N
C5e C7e 1.450(10) . 1_555 N
C5f H5f 1.085(16) . 1_555 N
C5f C4f 1.431(13) . 1_555 N
C5f C7f 1.450(17) . 1_555 N
C6a C7a 1.350(9) . 1_555 N
C6a N3a 1.410(16) . 1_555 N
C6a C2a 1.427(16) . 1_555 N
C6b C7b 1.350(13) . 1_555 N
C6b N3b 1.410(11) . 1_555 N
C6b C2b 1.428(16) . 1_555 N
C6c C7c 1.350(4) . 1_555 N
C6c N3c 1.410(14) . 1_555 N
C6c C2c 1.428(11) . 1_555 N
C6d C7d 1.351(11) . 1_555 N
C6d N3d 1.411(19) . 1_555 N
C6d C2d 1.426(12) . 1_555 N
C6e C7e 1.350(6) . 1_555 N
C6e N3e 1.410(10) . 1_555 N
C6e C2e 1.427(9) . 1_555 N
C6f C7f 1.351(15) . 1_555 N
C6f N3f 1.410(17) . 1_555 N
C6f C2f 1.427(13) . 1_555 N
C7a H7a 1.086(15) . 1_555 N
C7a C6a 1.350(9) . 1_555 N
C7a C5a 1.450(17) . 1_555 N
C7b H7b 1.086(16) . 1_555 N
C7b C6b 1.350(13) . 1_555 N
C7b C5b 1.450(12) . 1_555 N
C7c H7c 1.085(11) . 1_555 N
C7c C6c 1.350(4) . 1_555 N
C7c C5c 1.450(15) . 1_555 N
C7d H7d 1.085(12) . 1_555 N
C7d C6d 1.351(11) . 1_555 N
C7d C5d 1.449(19) . 1_555 N
C7e H7e 1.086(9) . 1_555 N
C7e C6e 1.350(6) . 1_555 N
C7e C5e 1.450(10) . 1_555 N
C7f H7f 1.084(13) . 1_555 N
C7f C6f 1.351(15) . 1_555 N
C7f C5f 1.450(17) . 1_555 N
H1a C1a 1.09(19) . 1_555 N
H1b C1b 1.08(16) . 1_555 N
H1c C1c 1.08(18) . 1_555 N
H1d C1d 1.1(2) . 1_555 N
H1e C1e 1.09(14) . 1_555 N
H1f C1f 1.08(15) . 1_555 N
H3a C3a 1.085(15) . 1_555 N
H3b C3b 1.084(16) . 1_555 N
H3c C3c 1.085(11) . 1_555 N
H3d C3d 1.085(11) . 1_555 N
H3e C3e 1.085(8) . 1_555 N
H3f C3f 1.086(13) . 1_555 N
H4a C4a 1.086(17) . 1_555 N
H4b C4b 1.085(12) . 1_555 N
H4c C4c 1.085(15) . 1_555 N
H4d C4d 1.084(19) . 1_555 N
H4e C4e 1.085(10) . 1_555 N
H4f C4f 1.085(17) . 1_555 N
H5a C5a 1.086(10) . 1_555 N
H5b C5b 1.085(13) . 1_555 N
H5c C5c 1.085(5) . 1_555 N
H5d C5d 1.085(11) . 1_555 N
H5e C5e 1.086(6) . 1_555 N
H5f C5f 1.085(16) . 1_555 N
H7a C7a 1.086(15) . 1_555 N
H7b C7b 1.086(16) . 1_555 N
H7c C7c 1.085(11) . 1_555 N
H7d C7d 1.085(12) . 1_555 N
H7e C7e 1.086(9) . 1_555 N
H7f C7f 1.084(13) . 1_555 N
N1a C1a 1.37(10) . 1_555 N
N1a C2a 1.370(11) . 1_555 N
N1b C2b 1.370(12) . 1_555 N
N1b C1b 1.37(7) . 1_555 N
N1b Zn1 1.98(7) . 1_555 N
N1c C1c 1.37(10) . 1_555 N
N1c C2c 1.370(7) . 1_555 N
N1c Zn2 1.93(8) . 1_555 N
N1d C1d 1.37(10) . 1_555 N
N1d C2d 1.369(13) . 1_555 N
N1e C2e 1.370(7) . 1_555 N
N1e C1e 1.37(8) . 1_555 N
N1e Zn3 1.99(6) . 1_555 N
N1f C2f 1.370(16) . 1_555 N
N1f C1f 1.37(7) . 1_555 N
N3a C1a 1.39(12) . 1_555 N
N3a C6a 1.410(16) . 1_555 N
N3a Zn1 1.99(7) . 1_555 N
N3b C1b 1.40(9) . 1_555 N
N3b C6b 1.410(11) . 1_555 N
N3b Zn2 1.99(7) . 1_555 N
N3c C1c 1.39(9) . 1_555 N
N3c C6c 1.410(14) . 1_555 N
N3d C1d 1.39(9) . 1_555 N
N3d C6d 1.411(19) . 1_555 N
N3e C1e 1.39(6) . 1_555 N
N3e C6e 1.410(10) . 1_555 N
N3e Zn2 1.98(7) . 1_555 N
N3f C1f 1.39(7) . 1_555 N
N3f C6f 1.410(17) . 1_555 N
Zn1 N1b 1.98(7) . 1_555 N
Zn1 N3a 1.99(7) . 1_555 N
Zn2 N1c 1.93(8) . 1_555 N
Zn2 N3e 1.98(7) . 1_555 N
Zn2 N3b 1.99(7) . 1_555 N
Zn3 N1e 1.99(6) . 1_555 N



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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a N3a C6a 100(4) 1_555 . 1_555 N
C1a N1a C2a 104(5) 1_555 . 1_555 N
C1b N3b C6b 101(3) 1_555 . 1_555 N
C1b N1b C2b 105(4) 1_555 . 1_555 N
C1c N3c C6c 100(4) 1_555 . 1_555 N
C1c N1c C2c 105(4) 1_555 . 1_555 N
C1d N3d C6d 100(4) 1_555 . 1_555 N
C1d N1d C2d 104(4) 1_555 . 1_555 N
C1e N3e C6e 100(3) 1_555 . 1_555 N
C1e N1e C2e 104(3) 1_555 . 1_555 N
C1f N3f C6f 101(3) 1_555 . 1_555 N
C1f N1f C2f 104(3) 1_555 . 1_555 N
C2a C6a N3a 110.8(7) 1_555 . 1_555 N
C2a C3a C4a 117.4(7) 1_555 . 1_555 N
C2a C3a H3a 119.6(6) 1_555 . 1_555 N
C2a C6a C7a 120.7(11) 1_555 . 1_555 N
C2b C6b N3b 110.7(8) 1_555 . 1_555 N
C2b C3b C4b 117.4(8) 1_555 . 1_555 N
C2b C3b H3b 119.6(9) 1_555 . 1_555 N
C2b C6b C7b 120.7(8) 1_555 . 1_555 N
C2c C6c N3c 110.7(4) 1_555 . 1_555 N
C2c C3c C4c 117.4(6) 1_555 . 1_555 N
C2c C3c H3c 119.6(8) 1_555 . 1_555 N
C2c C6c C7c 120.7(10) 1_555 . 1_555 N
C2d C6d N3d 110.7(4) 1_555 . 1_555 N
C2d C3d C4d 117.4(8) 1_555 . 1_555 N
C2d C3d H3d 119.6(5) 1_555 . 1_555 N
C2d C6d C7d 120.7(12) 1_555 . 1_555 N
C2e C6e N3e 110.7(7) 1_555 . 1_555 N
C2e C3e C4e 117.4(6) 1_555 . 1_555 N
C2e C3e H3e 119.7(5) 1_555 . 1_555 N
C2e C6e C7e 120.7(6) 1_555 . 1_555 N
C2f C6f N3f 110.8(9) 1_555 . 1_555 N
C2f C3f C4f 117.4(9) 1_555 . 1_555 N
C2f C3f H3f 119.6(12) 1_555 . 1_555 N
C2f C6f C7f 120.6(11) 1_555 . 1_555 N
C3a C4a H4a 119.2(11) 1_555 . 1_555 N
C3a C4a C5a 120.5(11) 1_555 . 1_555 N
C3a C2a C6a 123.5(9) 1_555 . 1_555 N
C3b C4b H4b 119.2(12) 1_555 . 1_555 N
C3b C4b C5b 120.6(8) 1_555 . 1_555 N
C3b C2b C6b 123.5(7) 1_555 . 1_555 N
C3c C4c H4c 119.2(8) 1_555 . 1_555 N
C3c C4c C5c 120.5(9) 1_555 . 1_555 N
C3c C2c C6c 123.5(4) 1_555 . 1_555 N
C3d C4d H4d 119.2(9) 1_555 . 1_555 N
C3d C4d C5d 120.5(12) 1_555 . 1_555 N
C3d C2d C6d 123.5(8) 1_555 . 1_555 N
C3e C4e H4e 119.1(6) 1_555 . 1_555 N
C3e C4e C5e 120.5(6) 1_555 . 1_555 N
C3e C2e C6e 123.5(4) 1_555 . 1_555 N
C3f C4f H4f 119.2(7) 1_555 . 1_555 N
C3f C4f C5f 120.5(4) 1_555 . 1_555 N
C3f C2f C6f 123.6(10) 1_555 . 1_555 N
C4a C5a H5a 119.2(13) 1_555 . 1_555 N
C4a C5a C7a 120.5(7) 1_555 . 1_555 N
C4a C3a H3a 123.1(13) 1_555 . 1_555 N
C4b C5b H5b 119.3(9) 1_555 . 1_555 N
C4b C5b C7b 120.5(8) 1_555 . 1_555 N
C4b C3b H3b 123.1(11) 1_555 . 1_555 N
C4c C5c H5c 119.2(11) 1_555 . 1_555 N
C4c C5c C7c 120.5(4) 1_555 . 1_555 N
C4c C3c H3c 123.1(13) 1_555 . 1_555 N
C4d C5d H5d 119.2(13) 1_555 . 1_555 N
C4d C5d C7d 120.5(8) 1_555 . 1_555 N
C4d C3d H3d 123.0(9) 1_555 . 1_555 N
C4e C5e H5e 119.2(10) 1_555 . 1_555 N
C4e C5e C7e 120.5(4) 1_555 . 1_555 N
C4e C3e H3e 123.0(11) 1_555 . 1_555 N
C4f C5f H5f 119.2(12) 1_555 . 1_555 N
C4f C5f C7f 120.5(11) 1_555 . 1_555 N
C4f C3f H3f 123.0(14) 1_555 . 1_555 N
C5a C7a C6a 117.4(9) 1_555 . 1_555 N
C5a C7a H7a 119.5(8) 1_555 . 1_555 N
C5a C4a H4a 120.3(8) 1_555 . 1_555 N
C5b C7b C6b 117.4(10) 1_555 . 1_555 N
C5b C7b H7b 119.6(9) 1_555 . 1_555 N
C5b C4b H4b 120.2(10) 1_555 . 1_555 N
C5c C7c C6c 117.4(7) 1_555 . 1_555 N
C5c C7c H7c 119.6(6) 1_555 . 1_555 N
C5c C4c H4c 120.3(4) 1_555 . 1_555 N
C5d C7d C6d 117.4(10) 1_555 . 1_555 N
C5d C7d H7d 119.7(10) 1_555 . 1_555 N
C5d C4d H4d 120.3(8) 1_555 . 1_555 N
C5e C7e C6e 117.4(10) 1_555 . 1_555 N
C5e C7e H7e 119.6(10) 1_555 . 1_555 N
C5e C4e H4e 120.4(5) 1_555 . 1_555 N
C5f C7f C6f 117.4(10) 1_555 . 1_555 N
C5f C7f H7f 119.6(12) 1_555 . 1_555 N
C5f C4f H4f 120.3(11) 1_555 . 1_555 N
C6a C7a H7a 123.1(9) 1_555 . 1_555 N
C6b C7b H7b 123.0(13) 1_555 . 1_555 N
C6c C7c H7c 123.0(7) 1_555 . 1_555 N
C6d C7d H7d 122.9(14) 1_555 . 1_555 N
C6e C7e H7e 123.0(7) 1_555 . 1_555 N
C6f C7f H7f 123.0(13) 1_555 . 1_555 N
C7a C5a H5a 120.3(4) 1_555 . 1_555 N
C7a C6a N3a 128.6(11) 1_555 . 1_555 N
C7b C5b H5b 120.3(11) 1_555 . 1_555 N
C7b C6b N3b 128.6(7) 1_555 . 1_555 N
C7c C5c H5c 120.3(9) 1_555 . 1_555 N
C7c C6c N3c 128.6(11) 1_555 . 1_555 N
C7d C5d H5d 120.3(12) 1_555 . 1_555 N
C7d C6d N3d 128.6(9) 1_555 . 1_555 N
C7e C5e H5e 120.2(7) 1_555 . 1_555 N
C7e C6e N3e 128.6(6) 1_555 . 1_555 N
C7f C5f H5f 120.3(4) 1_555 . 1_555 N
C7f C6f N3f 128.6(9) 1_555 . 1_555 N
H1a C1a N3a 120(13) 1_555 . 1_555 N
H1a C1a N1a 124(13) 1_555 . 1_555 N
H1b C1b N3b 120(10) 1_555 . 1_555 N
H1b C1b N1b 124(10) 1_555 . 1_555 N
H1c C1c N3c 120.5(11) 1_555 . 1_555 N
H1c C1c N1c 123(12) 1_555 . 1_555 N
H1d C1d N3d 120(12) 1_555 . 1_555 N
H1d C1d N1d 123(12) 1_555 . 1_555 N
H1e C1e N3e 120(9) 1_555 . 1_555 N
H1e C1e N1e 124(8) 1_555 . 1_555 N
H1f C1f N3f 120(9) 1_555 . 1_555 N
H1f C1f N1f 123(9) 1_555 . 1_555 N
N1a C2a C6a 107.9(11) 1_555 . 1_555 N
N1a C1a N3a 117(8) 1_555 . 1_555 N
N1a C2a C3a 128.6(10) 1_555 . 1_555 N
N1b C2b C6b 107.9(8) 1_555 . 1_555 N
N1b C1b N3b 116(6) 1_555 . 1_555 N
N1b C2b C3b 128.6(8) 1_555 . 1_555 N
N1c Zn2 N3e 104(4) 1_555 . 1_555 N
N1c C2c C6c 107.9(9) 1_555 . 1_555 N
N1c C1c N3c 116(7) 1_555 . 1_555 N
N1c C2c C3c 128.6(10) 1_555 . 1_555 N
N1d C2d C6d 107.9(11) 1_555 . 1_555 N
N1d C1d N3d 117(7) 1_555 . 1_555 N
N1d C2d C3d 128.6(8) 1_555 . 1_555 N
N1e C2e C6e 107.9(6) 1_555 . 1_555 N
N1e C1e N3e 117(5) 1_555 . 1_555 N
N1e C2e C3e 128.5(6) 1_555 . 1_555 N
N1f C2f C6f 107.9(10) 1_555 . 1_555 N
N1f C1f N3f 117(5) 1_555 . 1_555 N
N1f C2f C3f 128.6(9) 1_555 . 1_555 N
N3a Zn1 N1b 119(4) 1_555 . 1_555 N
N3b Zn2 N1c 106(3) 1_555 . 1_555 N
N3b Zn2 N3e 106(3) 1_555 . 1_555 N
Zn1 N1b C1b 110(4) 1_555 . 1_555 N
Zn1 N3a C6a 122(2) 1_555 . 1_555 N
Zn1 N3a C1a 138(5) 1_555 . 1_555 N
Zn1 N1b C2b 142(2) 1_555 . 1_555 N
Zn2 N1c C1c 117(4) 1_555 . 1_555 N
Zn2 N3b C1b 121(4) 1_555 . 1_555 N
Zn2 N3e C6e 126(2) 1_555 . 1_555 N
Zn2 N3e C1e 129(4) 1_555 . 1_555 N
Zn2 N1c C2c 137(2) 1_555 . 1_555 N
Zn2 N3b C6b 139(2) 1_555 . 1_555 N
Zn3 N1e C1e 125(4) 1_555 . 1_555 N
Zn3 N1e C2e 127(2) 1_555 . 1_555 N

# start Validation Reply Form
_vrf_PLAT242_ZIF-7_Activated     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Zn1 Check 
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_ATOM007_ZIF-7_Activated     
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: all atoms refined with isotropic thermal parameters
;
_vrf_CELLK01_ZIF-7_Activated     
;
PROBLEM: Check that the cell measurement temperature is in Kelvin.
RESPONSE: The measurement was conducted at 7.0(1) K
;
_vrf_PLAT201_ZIF-7_Activated     
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: all atoms refined with isotropic thermal parameters
;
_vrf_PLAT341_ZIF-7_Activated     
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.12972 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT780_ZIF-7_Activated     
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: Yes they do. 
;
_vrf_PLAT241_ZIF-7_Activated     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        N3A Check 
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT601_ZIF-7_Activated     
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         36 Ang**3
RESPONSE: Porous materials contain voids. 
;
####################################################################### 
# 
# 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_ZIF-7_28p6-bar-D2_128-K
_database_code_depnum_ccdc_archive 'CCDC 2101615'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_28.6-bar-D2_128-K
_chemical_formula_sum            'C42 H30 D2.41 N12 Zn3'
_chemical_formula_weight         903.79
_cell_formula_units_Z            2
_cell_length_a                   11.599(3)
_cell_length_b                   14.189(5)
_cell_length_c                   14.226(5)
_cell_angle_alpha                109.24(3)
_cell_angle_beta                 95.73(3)
_cell_angle_gamma                109.95(2)
_cell_volume                     2017.6(13)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_exptl_crystal_density_diffrn    1.488
_symmetry_space_group_name_Hall  '-P 1'
_computing_structure_refinement  'TOPAS Academic'
_refine_ls_number_parameters     97
_refine_ls_goodness_of_fit_all   1.410
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      128
_cell_measurement_temperature    128
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      6
_cell_measurement_reflns_used    3603
_diffrn_reflns_number            3603
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       'off-white powder'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 2 0.464(9) 0.727(10) 0.782(9) 1 1(3)
Zn2 Zn 2 0.216(11) 0.276(9) 0.513(8) 1 1(2)
Zn3 Zn 2 0.236(10) 0.053(8) 0.799(8) 1 1(3)
C1a C 2 0.327(3) 0.889(4) 0.804(5) 1 3
H1a H 2 0.231(3) 0.835(4) 0.7916(18) 1 3
N1a N 2 0.3606(4) 0.9919(12) 0.80835(5) 1 3
C2a C 2 0.4869(4) 1.0310(12) 0.82440(5) 1 3
C3a C 2 0.5702(4) 1.1335(12) 0.83517(5) 1 3
C4a C 2 0.6998(4) 1.1543(12) 0.85160(5) 1 3
C5a C 2 0.7419(4) 1.0731(12) 0.85672(5) 1 3
C7a C 2 0.6548(4) 0.9703(12) 0.84546(5) 1 3
C6a C 2 0.5275(4) 0.9526(12) 0.82933(5) 1 3
N3a N 2 0.4266(4) 0.8617(12) 0.81637(5) 1 3
H3a H 2 0.5342(4) 1.1924(12) 0.83077(5) 1 3
H4a H 2 0.7663(4) 1.2324(12) 0.86019(5) 1 3
H5a H 2 0.8409(4) 1.0908(12) 0.86926(5) 1 3
H7a H 2 0.6881(4) 0.9097(12) 0.84952(5) 1 3
C1b C 2 0.310(3) 0.514(4) 0.651(5) 1 3
H1b H 2 0.383(3) 0.533(4) 0.6120(17) 1 3
N1b N 2 0.30056(12) 0.5874(9) 0.7360(10) 1 3
C2b C 2 0.19814(12) 0.5307(9) 0.7608(10) 1 3
C3b C 2 0.14523(12) 0.5671(9) 0.8418(10) 1 3
C4b C 2 0.03639(12) 0.4904(9) 0.8510(10) 1 3
C5b C 2 -0.01569(12) 0.3809(9) 0.7799(10) 1 3
C7b C 2 0.04049(12) 0.3471(9) 0.6988(10) 1 3
C6b C 2 0.14787(12) 0.4251(9) 0.6921(10) 1 3
N3b N 2 0.21830(12) 0.4130(9) 0.6221(10) 1 3
H3b H 2 0.18775(12) 0.6506(9) 0.8938(10) 1 3
H4b H 2 -0.00653(12) 0.5158(9) 0.9125(10) 1 3
H5b H 2 -0.09839(12) 0.3241(9) 0.7884(10) 1 3
H7b H 2 -0.00003(12) 0.2640(9) 0.6456(10) 1 3
C1c C 2 0.357(3) 0.290(4) 0.37598 1 3
H1c H 2 0.268(4) 0.278(8) 0.376(5) 1 3
N1c N 2 0.3863(3) 0.3144(3) 0.4782(12) 1 3
C2c C 2 0.5055(3) 0.3224(3) 0.4989(12) 1 3
C3c C 2 0.5817(3) 0.3464(3) 0.5927(12) 1 3
C4c C 2 0.7047(3) 0.3499(3) 0.5937(12) 1 3
C5c C 2 0.7474(3) 0.3296(3) 0.5022(12) 1 3
C7c C 2 0.6676(3) 0.3056(3) 0.4086(12) 1 3
C6c C 2 0.5467(3) 0.3028(3) 0.4105(12) 1 3
N3c N 2 0.4534(3) 0.2819(3) 0.3317(12) 1 3
H3c H 2 0.5456(3) 0.3612(3) 0.6600(12) 1 3
H4c H 2 0.7656(3) 0.3681(3) 0.6646(12) 1 3
H5c H 2 0.8412(3) 0.3327(3) 0.5048(12) 1 3
H7c H 2 0.7013(3) 0.2904(3) 0.3401(12) 1 3
C1d C 2 1.008(4) 0.110(3) 0.345(5) 1 3
H1d H 2 1.006(5) 0.062(3) 0.3897(12) 1 3
N1d N 2 1.0740(8) 0.2194(13) 0.3819(4) 1 3
C2d C 2 1.0513(8) 0.2471(13) 0.3026(4) 1 3
C3d C 2 1.0964(8) 0.3497(13) 0.2987(4) 1 3
C4d C 2 1.0580(8) 0.3570(13) 0.2051(4) 1 3
C5d C 2 0.9766(8) 0.2627(13) 0.1193(4) 1 3
C7d C 2 0.9329(8) 0.1601(13) 0.1262(4) 1 3
C6d C 2 0.9728(8) 0.1561(13) 0.2198(4) 1 3
N3d N 2 0.9443(8) 0.0684(13) 0.2456(4) 1 3
H3d H 2 1.1578(8) 0.4189(13) 0.3654(4) 1 3
H4d H 2 1.0910(8) 0.4348(13) 0.1996(4) 1 3
H5d H 2 0.9487(8) 0.2702(13) 0.0490(4) 1 3
H7d H 2 0.8714(8) 0.0896(13) 0.0606(4) 1 3
C1e C 2 0.215(4) 0.184(3) 0.668(5) 1 3
H1e H 2 0.203(8) 0.250(4) 0.7242(17) 1 3
N1e N 2 0.2587(5) 0.1161(8) 0.6923(3) 1 3
C2e C 2 0.2589(5) 0.0464(8) 0.6018(3) 1 3
C3e C 2 0.2954(5) -0.0407(8) 0.5822(3) 1 3
C4e C 2 0.2865(5) -0.1019(8) 0.4791(3) 1 3
C5e C 2 0.2420(5) -0.0747(8) 0.3996(3) 1 3
C7e C 2 0.2059(5) 0.0141(8) 0.4224(3) 1 3
C6e C 2 0.2160(5) 0.0727(8) 0.5251(3) 1 3
N3e N 2 0.1876(5) 0.1604(8) 0.5662(3) 1 3
H3e H 2 0.3285(5) -0.0585(8) 0.6446(3) 1 3
H4e H 2 0.3138(5) -0.1694(8) 0.4615(3) 1 3
H5e H 2 0.2360(5) -0.1223(8) 0.3219(3) 1 3
H7e H 2 0.1725(5) 0.0337(8) 0.3615(3) 1 3
C1f C 2 0.342(4) 0.163(2) 0.012(5) 1 3
H1f H 2 0.343(5) 0.087(2) 0.0078(14) 1 3
N1f N 2 0.4186(9) 0.2593(12) 0.0892(9) 1 3
C2f C 2 0.3884(9) 0.3339(12) 0.0667(9) 1 3
C3f C 2 0.4384(9) 0.4462(12) 0.1205(9) 1 3
C4f C 2 0.3898(9) 0.5069(12) 0.0801(9) 1 3
C5f C 2 0.2938(9) 0.4543(12) -0.0118(9) 1 3
C6f C 2 0.2958(9) 0.2832(12) -0.0220(9) 1 3
C7f C 2 0.2455(9) 0.3405(12) -0.0642(9) 1 3
N3f N 2 0.2656(9) 0.1746(12) -0.0573(9) 1 3
H3f H 2 0.5108(9) 0.4825(12) 0.1897(9) 1 3
H4f H 2 0.4262(9) 0.5934(12) 0.1196(9) 1 3
H5f H 2 0.2584(9) 0.5021(12) -0.0411(9) 1 3
H7f H 2 0.1730(9) 0.3019(12) -0.1335(9) 1 3
D1 D 2 0.821(4) 0.803(3) 0.851(3) 1.63(6) 2.0(8)
D2 D 2 0.405(8) 0.479(7) 0.431(6) 0.78(6) 2(2)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1a H1a 1.07(7) . 1_555 N
C1a N3a 1.35(4) . 1_555 N
C1a N1a 1.36(6) . 1_555 N
C1b H1b 1.07(7) . 1_555 N
C1b N1b 1.35(6) . 1_555 N
C1b N3b 1.36(6) . 1_555 N
C1c H1c 0.99(7) . 1_555 N
C1c N1c 1.356(19) . 1_555 N
C1c N3c 1.36(4) . 1_555 N
C1d H1d 1.07(6) . 1_555 N
C1d N3d 1.36(6) . 1_555 N
C1d N1d 1.36(5) . 1_555 N
C1e H1e 1.07(8) . 1_555 N
C1e N1e 1.35(5) . 1_555 N
C1e N3e 1.35(6) . 1_555 N
C1f H1f 1.06(5) . 1_555 N
C1f N3f 1.35(6) . 1_555 N
C1f N1f 1.36(6) . 1_555 N
C2a N1a 1.342(12) . 1_555 N
C2a C6a 1.366(19) . 1_555 N
C2a C3a 1.39(2) . 1_555 N
C2b N1b 1.342(14) . 1_555 N
C2b C6b 1.366(19) . 1_555 N
C2b C3b 1.392(15) . 1_555 N
C2c N1c 1.342(7) . 1_555 N
C2c C6c 1.367(19) . 1_555 N
C2c C3c 1.39(2) . 1_555 N
C2d N1d 1.342(16) . 1_555 N
C2d C6d 1.366(15) . 1_555 N
C2d C3d 1.39(2) . 1_555 N
C2e N1e 1.341(8) . 1_555 N
C2e C6e 1.365(10) . 1_555 N
C2e C3e 1.392(13) . 1_555 N
C2f N1f 1.34(2) . 1_555 N
C2f C6f 1.367(17) . 1_555 N
C2f C3f 1.39(2) . 1_555 N
C3a H3a 1.070(18) . 1_555 N
C3a C2a 1.39(2) . 1_555 N
C3a C4a 1.408(11) . 1_555 N
C3b H3b 1.070(19) . 1_555 N
C3b C2b 1.392(15) . 1_555 N
C3b C4b 1.409(15) . 1_555 N
C3c H3c 1.069(19) . 1_555 N
C3c C2c 1.39(2) . 1_555 N
C3c C4c 1.409(6) . 1_555 N
C3d H3d 1.070(15) . 1_555 N
C3d C2d 1.39(2) . 1_555 N
C3d C4d 1.409(13) . 1_555 N
C3e H3e 1.070(10) . 1_555 N
C3e C2e 1.392(13) . 1_555 N
C3e C4e 1.409(6) . 1_555 N
C3f H3f 1.070(17) . 1_555 N
C3f C2f 1.39(2) . 1_555 N
C3f C4f 1.41(2) . 1_555 N
C4a H4a 1.07(2) . 1_555 N
C4a C3a 1.408(11) . 1_555 N
C4a C5a 1.415(19) . 1_555 N
C4b H4b 1.070(15) . 1_555 N
C4b C3b 1.409(15) . 1_555 N
C4b C5b 1.416(19) . 1_555 N
C4c H4c 1.070(19) . 1_555 N
C4c C3c 1.409(6) . 1_555 N
C4c C5c 1.415(19) . 1_555 N
C4d H4d 1.07(2) . 1_555 N
C4d C3d 1.409(13) . 1_555 N
C4d C5d 1.415(15) . 1_555 N
C4e H4e 1.070(13) . 1_555 N
C4e C3e 1.409(6) . 1_555 N
C4e C5e 1.415(10) . 1_555 N
C4f H4f 1.07(2) . 1_555 N
C4f C3f 1.41(2) . 1_555 N
C4f C5f 1.416(17) . 1_555 N
C5a H5a 1.071(11) . 1_555 N
C5a C7a 1.41(2) . 1_555 N
C5a C4a 1.415(19) . 1_555 N
C5b H5b 1.070(15) . 1_555 N
C5b C7b 1.409(15) . 1_555 N
C5b C4b 1.416(19) . 1_555 N
C5c H5c 1.070(6) . 1_555 N
C5c C7c 1.409(19) . 1_555 N
C5c C4c 1.415(19) . 1_555 N
C5d H5d 1.070(13) . 1_555 N
C5d C7d 1.41(2) . 1_555 N
C5d C4d 1.415(15) . 1_555 N
C5e H5e 1.069(7) . 1_555 N
C5e C7e 1.409(13) . 1_555 N
C5e C4e 1.415(10) . 1_555 N
C5f H5f 1.07(2) . 1_555 N
C5f C7f 1.41(2) . 1_555 N
C5f C4f 1.416(17) . 1_555 N
C6a N3a 1.36(2) . 1_555 N
C6a C2a 1.366(19) . 1_555 N
C6a C7a 1.392(11) . 1_555 N
C6b N3b 1.354(14) . 1_555 N
C6b C2b 1.366(19) . 1_555 N
C6b C7b 1.392(15) . 1_555 N
C6c N3c 1.355(17) . 1_555 N
C6c C2c 1.367(19) . 1_555 N
C6c C7c 1.393(6) . 1_555 N
C6d N3d 1.36(2) . 1_555 N
C6d C2d 1.366(15) . 1_555 N
C6d C7d 1.391(13) . 1_555 N
C6e N3e 1.356(12) . 1_555 N
C6e C2e 1.365(10) . 1_555 N
C6e C7e 1.392(6) . 1_555 N
C6f N3f 1.36(2) . 1_555 N
C6f C2f 1.367(17) . 1_555 N
C6f C7f 1.39(2) . 1_555 N
C7a H7a 1.071(19) . 1_555 N
C7a C6a 1.392(11) . 1_555 N
C7a C5a 1.41(2) . 1_555 N
C7b H7b 1.071(19) . 1_555 N
C7b C6b 1.392(15) . 1_555 N
C7b C5b 1.409(15) . 1_555 N
C7c H7c 1.070(19) . 1_555 N
C7c C6c 1.393(6) . 1_555 N
C7c C5c 1.409(19) . 1_555 N
C7d H7d 1.070(15) . 1_555 N
C7d C6d 1.391(13) . 1_555 N
C7d C5d 1.41(2) . 1_555 N
C7e H7e 1.069(10) . 1_555 N
C7e C6e 1.392(6) . 1_555 N
C7e C5e 1.409(13) . 1_555 N
C7f H7f 1.069(17) . 1_555 N
C7f C6f 1.39(2) . 1_555 N
C7f C5f 1.41(2) . 1_555 N
H1a C1a 1.07(7) . 1_555 N
H1b C1b 1.07(7) . 1_555 N
H1c C1c 0.99(7) . 1_555 N
H1c Zn2 2.10(13) . 1_555 N
H1d C1d 1.07(6) . 1_555 N
H1e C1e 1.07(8) . 1_555 N
H1f C1f 1.06(5) . 1_555 N
H3a C3a 1.070(18) . 1_555 N
H3b C3b 1.070(19) . 1_555 N
H3c C3c 1.069(19) . 1_555 N
H3d C3d 1.070(15) . 1_555 N
H3e C3e 1.070(10) . 1_555 N
H3f C3f 1.070(17) . 1_555 N
H4a C4a 1.07(2) . 1_555 N
H4b C4b 1.070(15) . 1_555 N
H4c C4c 1.070(19) . 1_555 N
H4d C4d 1.07(2) . 1_555 N
H4e C4e 1.070(13) . 1_555 N
H4f C4f 1.07(2) . 1_555 N
H5a C5a 1.071(11) . 1_555 N
H5b C5b 1.070(15) . 1_555 N
H5c C5c 1.070(6) . 1_555 N
H5d C5d 1.070(13) . 1_555 N
H5e C5e 1.069(7) . 1_555 N
H5f C5f 1.07(2) . 1_555 N
H7a C7a 1.071(19) . 1_555 N
H7b C7b 1.071(19) . 1_555 N
H7c C7c 1.070(19) . 1_555 N
H7d C7d 1.070(15) . 1_555 N
H7e C7e 1.069(10) . 1_555 N
H7f C7f 1.069(17) . 1_555 N
N1a C2a 1.342(12) . 1_555 N
N1a C1a 1.36(6) . 1_555 N
N1b C2b 1.342(14) . 1_555 N
N1b C1b 1.35(6) . 1_555 N
N1b Zn1 2.07(14) . 1_555 N
N1c C2c 1.342(7) . 1_555 N
N1c C1c 1.356(19) . 1_555 N
N1c Zn2 2.02(13) . 1_555 N
N1d C2d 1.342(16) . 1_555 N
N1d C1d 1.36(5) . 1_555 N
N1e C2e 1.341(8) . 1_555 N
N1e C1e 1.35(5) . 1_555 N
N1e Zn3 2.00(11) . 1_555 N
N1f C2f 1.34(2) . 1_555 N
N1f C1f 1.36(6) . 1_555 N
N3a C1a 1.35(4) . 1_555 N
N3a C6a 1.36(2) . 1_555 N
N3a Zn1 2.02(13) . 1_555 N
N3b C6b 1.354(14) . 1_555 N
N3b C1b 1.36(6) . 1_555 N
N3b Zn2 2.04(12) . 1_555 N
N3c C6c 1.355(17) . 1_555 N
N3c C1c 1.36(4) . 1_555 N
N3d C6d 1.36(2) . 1_555 N
N3d C1d 1.36(6) . 1_555 N
N3e C1e 1.35(6) . 1_555 N
N3e C6e 1.356(12) . 1_555 N
N3e Zn2 1.97(13) . 1_555 N
N3f C1f 1.35(6) . 1_555 N
N3f C6f 1.36(2) . 1_555 N
Zn1 N1b 2.07(14) . 1_555 N
Zn1 N3a 2.02(13) . 1_555 N
Zn2 N3e 1.97(13) . 1_555 N
Zn2 N1c 2.02(13) . 1_555 N
Zn2 N3b 2.04(12) . 1_555 N
Zn3 N1e 2.00(11) . 1_555 N


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a N3a C6a 104(3) 1_555 . 1_555 N
C1a N1a C2a 104(2) 1_555 . 1_555 N
C1b N3b C6b 104(3) 1_555 . 1_555 N
C1b N1b C2b 105(2) 1_555 . 1_555 N
C1c N3c C6c 104.0(14) 1_555 . 1_555 N
C1c N1c C2c 104.7(19) 1_555 . 1_555 N
C1d N3d C6d 104(2) 1_555 . 1_555 N
C1d N1d C2d 105(3) 1_555 . 1_555 N
C1e N3e C6e 104(2) 1_555 . 1_555 N
C1e N1e C2e 104(3) 1_555 . 1_555 N
C1f N3f C6f 104(2) 1_555 . 1_555 N
C1f N1f C2f 104(2) 1_555 . 1_555 N
C2a C6a N3a 109.3(14) 1_555 . 1_555 N
C2a C3a C4a 117.4(7) 1_555 . 1_555 N
C2a C3a H3a 119.6(10) 1_555 . 1_555 N
C2a C6a C7a 122.1(10) 1_555 . 1_555 N
C2b C6b N3b 109.3(10) 1_555 . 1_555 N
C2b C3b C4b 117.4(11) 1_555 . 1_555 N
C2b C3b H3b 119.6(10) 1_555 . 1_555 N
C2b C6b C7b 122.1(14) 1_555 . 1_555 N
C2c C6c N3c 109.3(6) 1_555 . 1_555 N
C2c C3c C4c 117.4(12) 1_555 . 1_555 N
C2c C3c H3c 119.6(7) 1_555 . 1_555 N
C2c C6c C7c 122.1(12) 1_555 . 1_555 N
C2d C6d N3d 109.3(9) 1_555 . 1_555 N
C2d C3d C4d 117.4(12) 1_555 . 1_555 N
C2d C3d H3d 119.7(12) 1_555 . 1_555 N
C2d C6d C7d 122.1(10) 1_555 . 1_555 N
C2e C6e N3e 109.3(8) 1_555 . 1_555 N
C2e C3e C4e 117.4(12) 1_555 . 1_555 N
C2e C3e H3e 119.7(6) 1_555 . 1_555 N
C2e C6e C7e 122.1(8) 1_555 . 1_555 N
C2f C6f N3f 109.2(13) 1_555 . 1_555 N
C2f C3f C4f 117.4(11) 1_555 . 1_555 N
C2f C3f H3f 119.6(16) 1_555 . 1_555 N
C2f C6f C7f 122.1(15) 1_555 . 1_555 N
C3a C4a H4a 119.2(16) 1_555 . 1_555 N
C3a C4a C5a 120.5(13) 1_555 . 1_555 N
C3a C2a C6a 122.1(8) 1_555 . 1_555 N
C3b C4b H4b 119.2(11) 1_555 . 1_555 N
C3b C4b C5b 120.5(10) 1_555 . 1_555 N
C3b C2b C6b 122.1(16) 1_555 . 1_555 N
C3c C4c H4c 119.2(13) 1_555 . 1_555 N
C3c C4c C5c 120.5(12) 1_555 . 1_555 N
C3c C2c C6c 122.1(10) 1_555 . 1_555 N
C3d C4d H4d 119.2(14) 1_555 . 1_555 N
C3d C4d C5d 120.5(15) 1_555 . 1_555 N
C3d C2d C6d 122.1(6) 1_555 . 1_555 N
C3e C4e H4e 119.2(7) 1_555 . 1_555 N
C3e C4e C5e 120.6(8) 1_555 . 1_555 N
C3e C2e C6e 122.1(5) 1_555 . 1_555 N
C3f C4f H4f 119.3(13) 1_555 . 1_555 N
C3f C4f C5f 120.5(14) 1_555 . 1_555 N
C3f C2f C6f 122.1(14) 1_555 . 1_555 N
C4a C5a H5a 119.2(16) 1_555 . 1_555 N
C4a C5a C7a 120.5(8) 1_555 . 1_555 N
C4a C3a H3a 123.1(15) 1_555 . 1_555 N
C4b C5b H5b 119.2(13) 1_555 . 1_555 N
C4b C5b C7b 120.5(10) 1_555 . 1_555 N
C4b C3b H3b 123.0(11) 1_555 . 1_555 N
C4c C5c H5c 119.2(15) 1_555 . 1_555 N
C4c C5c C7c 120.5(6) 1_555 . 1_555 N
C4c C3c H3c 123.0(9) 1_555 . 1_555 N
C4d C5d H5d 119.2(18) 1_555 . 1_555 N
C4d C5d C7d 120.5(9) 1_555 . 1_555 N
C4d C3d H3d 122.9(18) 1_555 . 1_555 N
C4e C5e H5e 119.3(10) 1_555 . 1_555 N
C4e C5e C7e 120.5(5) 1_555 . 1_555 N
C4e C3e H3e 123.0(17) 1_555 . 1_555 N
C4f C5f H5f 119.2(11) 1_555 . 1_555 N
C4f C5f C7f 120.5(13) 1_555 . 1_555 N
C4f C3f H3f 123.0(13) 1_555 . 1_555 N
C5a C7a C6a 117.4(12) 1_555 . 1_555 N
C5a C7a H7a 119.6(11) 1_555 . 1_555 N
C5a C4a H4a 120.3(9) 1_555 . 1_555 N
C5b C7b C6b 117.5(12) 1_555 . 1_555 N
C5b C7b H7b 119.6(11) 1_555 . 1_555 N
C5b C4b H4b 120.3(12) 1_555 . 1_555 N
C5c C7c C6c 117.4(12) 1_555 . 1_555 N
C5c C7c H7c 119.6(6) 1_555 . 1_555 N
C5c C4c H4c 120.3(8) 1_555 . 1_555 N
C5d C7d C6d 117.4(10) 1_555 . 1_555 N
C5d C7d H7d 119.5(12) 1_555 . 1_555 N
C5d C4d H4d 120.3(7) 1_555 . 1_555 N
C5e C7e C6e 117.4(7) 1_555 . 1_555 N
C5e C7e H7e 119.6(7) 1_555 . 1_555 N
C5e C4e H4e 120.3(5) 1_555 . 1_555 N
C5f C7f C6f 117.4(11) 1_555 . 1_555 N
C5f C7f H7f 119.7(16) 1_555 . 1_555 N
C5f C4f H4f 120.2(15) 1_555 . 1_555 N
C6a C7a H7a 123.0(15) 1_555 . 1_555 N
C6b C7b H7b 123.0(11) 1_555 . 1_555 N
C6c C7c H7c 123.0(17) 1_555 . 1_555 N
C6d C7d H7d 123.1(18) 1_555 . 1_555 N
C6e C7e H7e 123.0(14) 1_555 . 1_555 N
C6f C7f H7f 123.0(9) 1_555 . 1_555 N
C7a C5a H5a 120.4(13) 1_555 . 1_555 N
C7a C6a N3a 128.6(13) 1_555 . 1_555 N
C7b C5b H5b 120.4(14) 1_555 . 1_555 N
C7b C6b N3b 128.6(12) 1_555 . 1_555 N
C7c C5c H5c 120.2(14) 1_555 . 1_555 N
C7c C6c N3c 128.6(13) 1_555 . 1_555 N
C7d C5d H5d 120.4(15) 1_555 . 1_555 N
C7d C6d N3d 128.6(12) 1_555 . 1_555 N
C7e C5e H5e 120.3(10) 1_555 . 1_555 N
C7e C6e N3e 128.5(7) 1_555 . 1_555 N
C7f C5f H5f 120.3(13) 1_555 . 1_555 N
C7f C6f N3f 128.6(7) 1_555 . 1_555 N
H1a C1a N1a 123(5) 1_555 . 1_555 N
H1a C1a N3a 124(6) 1_555 . 1_555 N
H1b C1b N3b 124(6) 1_555 . 1_555 N
H1b C1b N1b 124(5) 1_555 . 1_555 N
H1c Zn2 N1c 49(3) 1_555 . 1_555 N
H1c C1c N1c 92(4) 1_555 . 1_555 N
H1c Zn2 N3e 128(7) 1_555 . 1_555 N
H1c C1c N3c 155(4) 1_555 . 1_555 N
H1d C1d N1d 124(6) 1_555 . 1_555 N
H1d C1d N3d 124(5) 1_555 . 1_555 N
H1e C1e N1e 123(6) 1_555 . 1_555 N
H1e C1e N3e 124(5) 1_555 . 1_555 N
H1f C1f N1f 123(5) 1_555 . 1_555 N
H1f C1f N3f 124(5) 1_555 . 1_555 N
N1a C2a C6a 109.3(13) 1_555 . 1_555 N
N1a C1a N3a 113(4) 1_555 . 1_555 N
N1a C2a C3a 128.6(12) 1_555 . 1_555 N
N1b C2b C6b 109.3(10) 1_555 . 1_555 N
N1b C1b N3b 113(4) 1_555 . 1_555 N
N1b C2b C3b 128.6(12) 1_555 . 1_555 N
N1c C2c C6c 109.3(12) 1_555 . 1_555 N
N1c Zn2 N3e 109(6) 1_555 . 1_555 N
N1c C1c N3c 113(3) 1_555 . 1_555 N
N1c C2c C3c 128.6(12) 1_555 . 1_555 N
N1d C2d C6d 109.3(5) 1_555 . 1_555 N
N1d C1d N3d 113(4) 1_555 . 1_555 N
N1d C2d C3d 128.6(10) 1_555 . 1_555 N
N1e C2e C6e 109.3(8) 1_555 . 1_555 N
N1e C1e N3e 113(4) 1_555 . 1_555 N
N1e C2e C3e 128.6(12) 1_555 . 1_555 N
N1f C2f C6f 109.3(15) 1_555 . 1_555 N
N1f C1f N3f 113(3) 1_555 . 1_555 N
N1f C2f C3f 128.6(12) 1_555 . 1_555 N
N3a Zn1 N1b 112(5) 1_555 . 1_555 N
N3b Zn2 N1c 108(6) 1_555 . 1_555 N
N3b Zn2 N3e 110(5) 1_555 . 1_555 N
N3b Zn2 H1c 121(7) 1_555 . 1_555 N
Zn1 N1b C1b 107(4) 1_555 . 1_555 N
Zn1 N3a C6a 114(4) 1_555 . 1_555 N
Zn1 N3a C1a 139(4) 1_555 . 1_555 N
Zn1 N1b C2b 147(3) 1_555 . 1_555 N
Zn2 N1c C1c 103(4) 1_555 . 1_555 N
Zn2 H1c C1c 116(6) 1_555 . 1_555 N
Zn2 N3e C1e 121(4) 1_555 . 1_555 N
Zn2 N3e C6e 124(4) 1_555 . 1_555 N
Zn2 N3b C1b 125(4) 1_555 . 1_555 N
Zn2 N3b C6b 131(4) 1_555 . 1_555 N
Zn2 N1c C2c 148(3) 1_555 . 1_555 N
Zn3 N1e C2e 114(3) 1_555 . 1_555 N
Zn3 N1e C1e 133(4) 1_555 . 1_555 N


# start Validation Reply Form
_vrf_ATOM007_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT075_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Occupancy 1.630 Greater Than 1.0 for ...... D1
RESPONSE: superatom approach justifies double occupancy for D2 molecules
;
_vrf_PLAT201_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT341_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01542 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT780_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: Yes they do. 
;
_vrf_PLAT077_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms .. Please Check
RESPONSE: Partial occupancy of D2 molecules justifies this. 
;
_vrf_PLAT242_ZIF-7_28.6-bar-D2_128-K 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
####################################################################### 
# 
# 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_dense_ZIF-7_dosed_with_0p7eq_D2_gas
_database_code_depnum_ccdc_archive 'CCDC 2101614'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           dense_ZIF-7_dosed_with_0p7eq_D2_gas
_chemical_formula_sum            'C42 H30 D1.40 N12 Zn3'
_chemical_formula_weight         901.76
_cell_formula_units_Z            2
_cell_length_a                   11.452(3)
_cell_length_b                   14.122(3)
_cell_length_c                   14.198(4)
_cell_angle_alpha                109.38(2)
_cell_angle_beta                 95.474(19)
_cell_angle_gamma                109.705(18)
_cell_volume                     1983.0(10)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_exptl_crystal_density_diffrn    1.510
_symmetry_space_group_name_Hall  '-P 1'
_computing_structure_refinement  'Topas Academic'
_refine_ls_number_parameters     76
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_number_restraints     3000
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      11
_cell_measurement_temperature    11
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      7
_cell_measurement_reflns_used    3605
_diffrn_reflns_number            3605
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       N/A

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 2 0.445(5) 0.708(5) 0.764(5) 1 0.8(14)
Zn2 Zn 2 0.195(6) 0.257(5) 0.505(4) 1 0.8(11)
Zn3 Zn 2 0.245(6) 0.058(5) 0.811(4) 1 1.0(13)
C1a C 2 0.326(10) 0.870(9) 0.806(9) 1 8.0(7)
H1a H 2 0.233(16) 0.806(14) 0.788(16) 1 8.0(7)
N1a N 2 0.3473(3) 0.9777(13) 0.8420(4) 1 8.0(7)
C2a C 2 0.4732(3) 1.0290(13) 0.8536(4) 1 8.0(7)
C3a C 2 0.5458(3) 1.1406(13) 0.8889(4) 1 8.0(7)
C4a C 2 0.6776(3) 1.1737(13) 0.8939(4) 1 8.0(7)
C5a C 2 0.7324(3) 1.0954(13) 0.8638(4) 1 8.0(7)
C7a C 2 0.6558(3) 0.9832(13) 0.8285(4) 1 8.0(7)
C6a C 2 0.5260(3) 0.9535(13) 0.8246(4) 1 8.0(7)
N3a N 2 0.4336(3) 0.8521(13) 0.7939(4) 1 8.0(7)
H3a H 2 0.4997(3) 1.1978(13) 0.9111(4) 1 8.0(7)
H4a H 2 0.7370(3) 1.2603(13) 0.9211(4) 1 8.0(7)
H5a H 2 0.8343(3) 1.1229(13) 0.8683(4) 1 8.0(7)
H7a H 2 0.6993(3) 0.9240(13) 0.8057(4) 1 8.0(7)
C1b C 2 0.281(7) 0.488(6) 0.624(6) 1 3.7(4)
H1b H 2 0.346(12) 0.500(11) 0.573(10) 1 3.7(4)
N1b N 2 0.28593(5) 0.5698(10) 0.7094(10) 1 3.7(4)
C2b C 2 0.19207(5) 0.5219(10) 0.7488(10) 1 3.7(4)
C3b C 2 0.15469(5) 0.5688(10) 0.8371(10) 1 3.7(4)
C4b C 2 0.05214(5) 0.4999(10) 0.8619(10) 1 3.7(4)
C5b C 2 -0.00927(5) 0.3875(10) 0.7984(10) 1 3.7(4)
C7b C 2 0.03123(5) 0.3429(10) 0.7095(10) 1 3.7(4)
C6b C 2 0.13280(5) 0.4134(10) 0.6875(10) 1 3.7(4)
N3b N 2 0.18871(5) 0.3906(10) 0.6076(10) 1 3.7(4)
H3b H 2 0.20461(5) 0.6555(10) 0.8836(10) 1 3.7(4)
H4b H 2 0.02064(5) 0.5340(10) 0.9304(10) 1 3.7(4)
H5b H 2 -0.08818(5) 0.3359(10) 0.8190(10) 1 3.7(4)
H7b H 2 -0.01694(5) 0.2564(10) 0.6616(10) 1 3.7(4)
C1c C 2 0.368(8) 0.308(9) 0.384(8) 1 8.0(8)
H1c H 2 0.287(16) 0.300(15) 0.331(15) 1 8.0(8)
N1c N 2 0.368870(6) 0.31802(12) 0.4820(12) 1 8.0(8)
C2c C 2 0.485007(6) 0.32533(12) 0.5197(12) 1 8.0(8)
C3c C 2 0.536203(6) 0.33679(12) 0.6177(12) 1 8.0(8)
C4c C 2 0.661843(6) 0.34263(12) 0.6380(12) 1 8.0(8)
C5c C 2 0.731726(6) 0.33691(12) 0.5608(12) 1 8.0(8)
C7c C 2 0.676723(6) 0.32530(12) 0.4624(12) 1 8.0(8)
C6c C 2 0.552462(6) 0.31981(12) 0.4451(12) 1 8.0(8)
N3c N 2 0.479436(6) 0.30881(12) 0.3582(12) 1 8.0(8)
H3c H 2 0.479043(6) 0.34084(12) 0.6747(12) 1 8.0(8)
H4c H 2 0.704581(6) 0.35159(12) 0.7138(12) 1 8.0(8)
H5c H 2 0.828510(6) 0.34159(12) 0.5782(12) 1 8.0(8)
H7c H 2 0.731671(6) 0.32103(12) 0.4039(12) 1 8.0(8)
C1d C 2 0.986(10) 0.090(10) 0.335(8) 1 8.0(6)
H1d H 2 0.978(18) 0.037(15) 0.376(13) 1 8.0(6)
N1d N 2 1.0550(8) 0.1996(13) 0.3785(5) 1 8.0(6)
C2d C 2 1.0397(8) 0.2347(13) 0.3030(5) 1 8.0(6)
C3d C 2 1.0905(8) 0.3405(13) 0.3062(5) 1 8.0(6)
C4d C 2 1.0594(8) 0.3557(13) 0.2153(5) 1 8.0(6)
C5d C 2 0.9795(8) 0.2659(13) 0.1251(5) 1 8.0(6)
C7d C 2 0.9298(8) 0.1599(13) 0.1247(5) 1 8.0(6)
C6d C 2 0.9626(8) 0.1480(13) 0.2159(5) 1 8.0(6)
N3d N 2 0.9275(8) 0.0557(13) 0.2350(5) 1 8.0(6)
H3d H 2 1.1514(8) 0.4071(13) 0.3772(5) 1 8.0(6)
H4d H 2 1.0975(8) 0.4374(13) 0.2153(5) 1 8.0(6)
H5d H 2 0.9568(8) 0.2796(13) 0.0559(5) 1 8.0(6)
H7d H 2 0.8686(8) 0.0918(13) 0.0548(5) 1 8.0(6)
C1e C 2 0.193(8) 0.154(6) 0.654(4) 1 2.7(3)
H1e H 2 0.156(12) 0.207(10) 0.705(9) 1 2.7(3)
N1e N 2 0.2551(8) 0.0990(7) 0.6846(4) 1 2.7(3)
C2e C 2 0.2836(8) 0.0436(7) 0.5994(4) 1 2.7(3)
C3e C 2 0.3477(8) -0.0261(7) 0.5875(4) 1 2.7(3)
C4e C 2 0.3655(8) -0.0746(7) 0.4889(4) 1 2.7(3)
C5e C 2 0.3193(8) -0.0523(7) 0.4060(4) 1 2.7(3)
C7e C 2 0.2547(8) 0.0187(7) 0.4209(4) 1 2.7(3)
C6e C 2 0.2389(8) 0.0651(7) 0.5194(4) 1 2.7(3)
N3e N 2 0.1809(8) 0.1351(7) 0.5530(4) 1 2.7(3)
H3e H 2 0.3816(8) -0.0408(7) 0.6534(4) 1 2.7(3)
H4e H 2 0.4153(8) -0.1294(7) 0.4771(4) 1 2.7(3)
H5e H 2 0.3341(8) -0.0907(7) 0.3306(4) 1 2.7(3)
H7e H 2 0.2198(8) 0.0350(7) 0.3565(4) 1 2.7(3)
C1f C 2 0.381(6) 0.176(4) 0.022(4) 1 0.98(18)
H1f H 2 0.388(10) 0.099(8) 0.015(8) 1 0.98(18)
N1f N 2 0.4531(9) 0.2723(12) 0.1010(10) 1 0.98(18)
C2f C 2 0.4149(9) 0.3452(12) 0.0812(10) 1 0.98(18)
C3f C 2 0.4580(9) 0.4570(12) 0.1377(10) 1 0.98(18)
C4f C 2 0.4016(9) 0.5158(12) 0.1000(10) 1 0.98(18)
C5f C 2 0.3050(9) 0.4618(12) 0.0081(10) 1 0.98(18)
C6f C 2 0.3217(9) 0.2931(12) -0.0074(10) 1 0.98(18)
C7f C 2 0.2638(9) 0.3485(12) -0.0470(10) 1 0.98(18)
N3f N 2 0.2991(9) 0.1854(12) -0.0457(10) 1 0.98(18)
H3f H 2 0.5325(9) 0.4950(12) 0.2079(10) 1 0.98(18)
H4f H 2 0.4332(9) 0.6032(12) 0.1423(10) 1 0.98(18)
H5f H 2 0.2629(9) 0.5089(12) -0.0195(10) 1 0.98(18)
H7f H 2 0.1895(9) 0.3083(12) -0.1174(10) 1 0.98(18)
D3 D 2 0.189(6) 0.200(5) 0.126(5) 1.40(6) 9(2)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

C1a H1a 1.1(2) . 1_555 N
C1a N3a 1.35(12) . 1_555 N
C1a N1a 1.36(13) . 1_555 N
C1b H1b 1.10(17) . 1_555 N
C1b N1b 1.35(8) . 1_555 N
C1b N3b 1.35(9) . 1_555 N
C1c H1c 1.1(2) . 1_555 N
C1c N1c 1.35(11) . 1_555 N
C1c N3c 1.36(10) . 1_555 N
C1d H1d 1.1(2) . 1_555 N
C1d N3d 1.36(11) . 1_555 N
C1d N1d 1.36(13) . 1_555 N
C1e H1e 1.09(16) . 1_555 N
C1e N3e 1.35(5) . 1_555 N
C1e N1e 1.36(9) . 1_555 N
C1f H1f 1.09(13) . 1_555 N
C1f N3f 1.35(6) . 1_555 N
C1f N1f 1.36(6) . 1_555 N
C2a N1a 1.342(14) . 1_555 N
C2a C6a 1.365(17) . 1_555 N
C2a C3a 1.39(2) . 1_555 N
C2b N1b 1.342(15) . 1_555 N
C2b C6b 1.37(2) . 1_555 N
C2b C3b 1.392(16) . 1_555 N
C2c N1c 1.342(8) . 1_555 N
C2c C6c 1.366(16) . 1_555 N
C2c C3c 1.39(2) . 1_555 N
C2d N1d 1.342(18) . 1_555 N
C2d C6d 1.366(15) . 1_555 N
C2d C3d 1.39(2) . 1_555 N
C2d C1d 2.14(14) . 1_555 N
C2e N1e 1.342(10) . 1_555 N
C2e C6e 1.366(10) . 1_555 N
C2e C3e 1.392(14) . 1_555 N
C2f N1f 1.34(2) . 1_555 N
C2f C6f 1.365(18) . 1_555 N
C2f C3f 1.39(2) . 1_555 N
C3a H3a 1.087(17) . 1_555 N
C3a C2a 1.39(2) . 1_555 N
C3a C4a 1.408(12) . 1_555 N
C3b H3b 1.09(2) . 1_555 N
C3b C2b 1.392(16) . 1_555 N
C3b C4b 1.409(16) . 1_555 N
C3c H3c 1.087(15) . 1_555 N
C3c C2c 1.39(2) . 1_555 N
C3c C4c 1.409(5) . 1_555 N
C3d H3d 1.087(14) . 1_555 N
C3d C2d 1.39(2) . 1_555 N
C3d C4d 1.409(15) . 1_555 N
C3e H3e 1.088(10) . 1_555 N
C3e C2e 1.392(14) . 1_555 N
C3e C4e 1.408(9) . 1_555 N
C3f H3f 1.088(18) . 1_555 N
C3f C2f 1.39(2) . 1_555 N
C3f C4f 1.41(2) . 1_555 N
C4a H4a 1.09(2) . 1_555 N
C4a C3a 1.408(12) . 1_555 N
C4a C5a 1.416(17) . 1_555 N
C4b H4b 1.087(16) . 1_555 N
C4b C3b 1.409(16) . 1_555 N
C4b C5b 1.42(2) . 1_555 N
C4c H4c 1.09(2) . 1_555 N
C4c C3c 1.409(5) . 1_555 N
C4c C5c 1.414(16) . 1_555 N
C4d H4d 1.09(2) . 1_555 N
C4d C3d 1.409(15) . 1_555 N
C4d C5d 1.415(15) . 1_555 N
C4e H4e 1.087(14) . 1_555 N
C4e C3e 1.408(9) . 1_555 N
C4e C5e 1.416(10) . 1_555 N
C4f H4f 1.09(2) . 1_555 N
C4f C3f 1.41(2) . 1_555 N
C4f C5f 1.415(18) . 1_555 N
C5a H5a 1.087(12) . 1_555 N
C5a C7a 1.41(2) . 1_555 N
C5a C4a 1.416(17) . 1_555 N
C5b H5b 1.087(16) . 1_555 N
C5b C7b 1.409(16) . 1_555 N
C5b C4b 1.42(2) . 1_555 N
C5c H5c 1.087(5) . 1_555 N
C5c C7c 1.41(2) . 1_555 N
C5c C4c 1.414(16) . 1_555 N
C5d H5d 1.087(15) . 1_555 N
C5d C7d 1.41(2) . 1_555 N
C5d C4d 1.415(15) . 1_555 N
C5e H5e 1.086(9) . 1_555 N
C5e C7e 1.410(14) . 1_555 N
C5e C4e 1.416(10) . 1_555 N
C5f H5f 1.09(2) . 1_555 N
C5f C7f 1.41(2) . 1_555 N
C5f C4f 1.415(18) . 1_555 N
C6a N3a 1.36(2) . 1_555 N
C6a C2a 1.365(17) . 1_555 N
C6a C7a 1.392(12) . 1_555 N
C6b N3b 1.355(15) . 1_555 N
C6b C2b 1.37(2) . 1_555 N
C6b C7b 1.392(17) . 1_555 N
C6c N3c 1.354(19) . 1_555 N
C6c C2c 1.366(16) . 1_555 N
C6c C7c 1.392(4) . 1_555 N
C6d N3d 1.36(2) . 1_555 N
C6d C2d 1.366(15) . 1_555 N
C6d C7d 1.393(15) . 1_555 N
C6e N3e 1.355(13) . 1_555 N
C6e C2e 1.366(10) . 1_555 N
C6e C7e 1.392(9) . 1_555 N
C6f N3f 1.36(2) . 1_555 N
C6f C2f 1.365(18) . 1_555 N
C6f C7f 1.39(2) . 1_555 N
C7a H7a 1.088(17) . 1_555 N
C7a C6a 1.392(12) . 1_555 N
C7a C5a 1.41(2) . 1_555 N
C7b H7b 1.09(2) . 1_555 N
C7b C6b 1.392(17) . 1_555 N
C7b C5b 1.409(16) . 1_555 N
C7c H7c 1.087(16) . 1_555 N
C7c C6c 1.392(4) . 1_555 N
C7c C5c 1.41(2) . 1_555 N
C7d H7d 1.086(15) . 1_555 N
C7d C6d 1.393(15) . 1_555 N
C7d C5d 1.41(2) . 1_555 N
C7e H7e 1.087(10) . 1_555 N
C7e C6e 1.392(9) . 1_555 N
C7e C5e 1.410(14) . 1_555 N
C7f H7f 1.087(18) . 1_555 N
C7f C6f 1.39(2) . 1_555 N
C7f C5f 1.41(2) . 1_555 N
H1a C1a 1.1(2) . 1_555 N
H1b C1b 1.10(17) . 1_555 N
H1c C1c 1.1(2) . 1_555 N
H1d C1d 1.1(2) . 1_555 N
H1e C1e 1.09(16) . 1_555 N
H1f C1f 1.09(13) . 1_555 N
H3a C3a 1.087(17) . 1_555 N
H3b C3b 1.09(2) . 1_555 N
H3c C3c 1.087(15) . 1_555 N
H3d C3d 1.087(14) . 1_555 N
H3e C3e 1.088(10) . 1_555 N
H3f C3f 1.088(18) . 1_555 N
H4a C4a 1.09(2) . 1_555 N
H4b C4b 1.087(16) . 1_555 N
H4c C4c 1.09(2) . 1_555 N
H4d C4d 1.09(2) . 1_555 N
H4e C4e 1.087(14) . 1_555 N
H4f C4f 1.09(2) . 1_555 N
H5a C5a 1.087(12) . 1_555 N
H5b C5b 1.087(16) . 1_555 N
H5c C5c 1.087(5) . 1_555 N
H5d C5d 1.087(15) . 1_555 N
H5e C5e 1.086(9) . 1_555 N
H5f C5f 1.09(2) . 1_555 N
H7a C7a 1.088(17) . 1_555 N
H7b C7b 1.09(2) . 1_555 N
H7c C7c 1.087(16) . 1_555 N
H7d C7d 1.086(15) . 1_555 N
H7e C7e 1.087(10) . 1_555 N
H7f C7f 1.087(18) . 1_555 N
N1a C2a 1.342(14) . 1_555 N
N1a C1a 1.36(13) . 1_555 N
N1b C2b 1.342(15) . 1_555 N
N1b C1b 1.35(8) . 1_555 N
N1b Zn1 2.01(7) . 1_555 N
N1c C2c 1.342(8) . 1_555 N
N1c C1c 1.35(11) . 1_555 N
N1c Zn2 1.99(7) . 1_555 N
N1d C2d 1.342(18) . 1_555 N
N1d C1d 1.36(13) . 1_555 N
N1e C2e 1.342(10) . 1_555 N
N1e C1e 1.36(9) . 1_555 N
N1e Zn3 2.06(6) . 1_555 N
N1f C2f 1.34(2) . 1_555 N
N1f C1f 1.36(6) . 1_555 N
N3a C1a 1.35(12) . 1_555 N
N3a C6a 1.36(2) . 1_555 N
N3a Zn1 1.99(7) . 1_555 N
N3b C1b 1.35(9) . 1_555 N
N3b C6b 1.355(15) . 1_555 N
N3b Zn2 1.99(6) . 1_555 N
N3c C6c 1.354(19) . 1_555 N
N3c C1c 1.36(10) . 1_555 N
N3d C6d 1.36(2) . 1_555 N
N3d C1d 1.36(11) . 1_555 N
N3e C1e 1.35(5) . 1_555 N
N3e C6e 1.355(13) . 1_555 N
N3e Zn2 2.02(7) . 1_555 N
N3f C1f 1.35(6) . 1_555 N
N3f C6f 1.36(2) . 1_555 N
Zn1 N3a 1.99(7) . 1_555 N
Zn1 N1b 2.01(7) . 1_555 N
Zn2 N1c 1.99(7) . 1_555 N
Zn2 N3b 1.99(6) . 1_555 N
Zn2 N3e 2.02(7) . 1_555 N
Zn3 N1e 2.06(6) . 1_555 N


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

C1a N3a C6a 104(5) 1_555 . 1_555 N
C1a N1a C2a 105(5) 1_555 . 1_555 N
C1b N3b C6b 104(4) 1_555 . 1_555 N
C1b N1b C2b 104(4) 1_555 . 1_555 N
C1c N3c C6c 104(5) 1_555 . 1_555 N
C1c N1c C2c 105(4) 1_555 . 1_555 N
C1d N3d C6d 104(6) 1_555 . 1_555 N
C1d N1d C2d 105(5) 1_555 . 1_555 N
C1e N3e C6e 104(4) 1_555 . 1_555 N
C1e N1e C2e 105(3) 1_555 . 1_555 N
C1f N3f C6f 104(3) 1_555 . 1_555 N
C1f N1f C2f 104(3) 1_555 . 1_555 N
C2a C6a N3a 109.3(9) 1_555 . 1_555 N
C2a C3a C4a 117.4(11) 1_555 . 1_555 N
C2a C3a H3a 119.6(16) 1_555 . 1_555 N
C2a C6a C7a 122.1(5) 1_555 . 1_555 N
C2b C6b N3b 109.3(11) 1_555 . 1_555 N
C2b C3b C4b 117.5(11) 1_555 . 1_555 N
C2b C3b H3b 119.6(7) 1_555 . 1_555 N
C2b C6b C7b 122.1(11) 1_555 . 1_555 N
C2c C6c N3c 109.3(6) 1_555 . 1_555 N
C2c C3c C4c 117.4(12) 1_555 . 1_555 N
C2c C3c H3c 119.6(7) 1_555 . 1_555 N
C2c C6c C7c 122.1(13) 1_555 . 1_555 N
C2d C6d N3d 109.3(10) 1_555 . 1_555 N
C2d C3d C4d 117.4(7) 1_555 . 1_555 N
C2d C3d H3d 119.6(13) 1_555 . 1_555 N
C2d C6d C7d 122.1(16) 1_555 . 1_555 N
C2e C6e N3e 109.3(6) 1_555 . 1_555 N
C2e C3e C4e 117.4(7) 1_555 . 1_555 N
C2e C3e H3e 119.5(7) 1_555 . 1_555 N
C2e C6e C7e 122.1(9) 1_555 . 1_555 N
C2f C6f N3f 109.4(13) 1_555 . 1_555 N
C2f C3f C4f 117.4(12) 1_555 . 1_555 N
C2f C3f H3f 119.6(16) 1_555 . 1_555 N
C2f C6f C7f 122.1(5) 1_555 . 1_555 N
C3a C4a H4a 119.2(12) 1_555 . 1_555 N
C3a C4a C5a 120.6(14) 1_555 . 1_555 N
C3a C2a C6a 122.1(6) 1_555 . 1_555 N
C3b C4b H4b 119.3(14) 1_555 . 1_555 N
C3b C4b C5b 120.4(10) 1_555 . 1_555 N
C3b C2b C6b 122.1(11) 1_555 . 1_555 N
C3c C4c H4c 119.2(11) 1_555 . 1_555 N
C3c C4c C5c 120.5(12) 1_555 . 1_555 N
C3c C2c C6c 122.1(5) 1_555 . 1_555 N
C3d C4d H4d 119.2(12) 1_555 . 1_555 N
C3d C4d C5d 120.5(15) 1_555 . 1_555 N
C3d C2d C6d 122.1(11) 1_555 . 1_555 N
C3e C4e H4e 119.2(7) 1_555 . 1_555 N
C3e C4e C5e 120.5(8) 1_555 . 1_555 N
C3e C2e C6e 122.1(9) 1_555 . 1_555 N
C3f C4f H4f 119.2(14) 1_555 . 1_555 N
C3f C4f C5f 120.5(14) 1_555 . 1_555 N
C3f C2f C6f 122.2(14) 1_555 . 1_555 N
C4a C5a H5a 119.2(17) 1_555 . 1_555 N
C4a C5a C7a 120.4(9) 1_555 . 1_555 N
C4a C3a H3a 123.0(17) 1_555 . 1_555 N
C4b C5b H5b 119.2(11) 1_555 . 1_555 N
C4b C5b C7b 120.5(11) 1_555 . 1_555 N
C4b C3b H3b 123.0(12) 1_555 . 1_555 N
C4c C5c H5c 119.2(15) 1_555 . 1_555 N
C4c C5c C7c 120.5(5) 1_555 . 1_555 N
C4c C3c H3c 123.0(14) 1_555 . 1_555 N
C4d C5d H5d 119.2(16) 1_555 . 1_555 N
C4d C5d C7d 120.5(10) 1_555 . 1_555 N
C4d C3d H3d 123.0(18) 1_555 . 1_555 N
C4e C5e H5e 119.2(10) 1_555 . 1_555 N
C4e C5e C7e 120.5(6) 1_555 . 1_555 N
C4e C3e H3e 123.0(10) 1_555 . 1_555 N
C4f C5f H5f 119.1(16) 1_555 . 1_555 N
C4f C5f C7f 120.5(13) 1_555 . 1_555 N
C4f C3f H3f 123.0(16) 1_555 . 1_555 N
C5a C7a C6a 117.5(12) 1_555 . 1_555 N
C5a C7a H7a 119.6(11) 1_555 . 1_555 N
C5a C4a H4a 120.3(13) 1_555 . 1_555 N
C5b C7b C6b 117.4(12) 1_555 . 1_555 N
C5b C7b H7b 119.6(12) 1_555 . 1_555 N
C5b C4b H4b 120.3(13) 1_555 . 1_555 N
C5c C7c C6c 117.4(10) 1_555 . 1_555 N
C5c C7c H7c 119.6(12) 1_555 . 1_555 N
C5c C4c H4c 120.3(5) 1_555 . 1_555 N
C5d C7d C6d 117.3(10) 1_555 . 1_555 N
C5d C7d H7d 119.6(13) 1_555 . 1_555 N
C5d C4d H4d 120.3(11) 1_555 . 1_555 N
C5e C7e C6e 117.4(10) 1_555 . 1_555 N
C5e C7e H7e 119.6(7) 1_555 . 1_555 N
C5e C4e H4e 120.3(7) 1_555 . 1_555 N
C5f C7f C6f 117.4(10) 1_555 . 1_555 N
C5f C7f H7f 119.6(11) 1_555 . 1_555 N
C5f C4f H4f 120.4(15) 1_555 . 1_555 N
C6a C7a H7a 123.0(16) 1_555 . 1_555 N
C6b C7b H7b 123.0(12) 1_555 . 1_555 N
C6c C7c H7c 123.0(14) 1_555 . 1_555 N
C6d C7d H7d 123.0(18) 1_555 . 1_555 N
C6e C7e H7e 123.0(10) 1_555 . 1_555 N
C6f C7f H7f 123.0(17) 1_555 . 1_555 N
C7a C5a H5a 120.4(14) 1_555 . 1_555 N
C7a C6a N3a 128.6(12) 1_555 . 1_555 N
C7b C5b H5b 120.3(14) 1_555 . 1_555 N
C7b C6b N3b 128.6(13) 1_555 . 1_555 N
C7c C5c H5c 120.3(13) 1_555 . 1_555 N
C7c C6c N3c 128.7(12) 1_555 . 1_555 N
C7d C5d H5d 120.3(9) 1_555 . 1_555 N
C7d C6d N3d 128.6(11) 1_555 . 1_555 N
C7e C5e H5e 120.3(8) 1_555 . 1_555 N
C7e C6e N3e 128.6(7) 1_555 . 1_555 N
C7f C5f H5f 120.3(14) 1_555 . 1_555 N
C7f C6f N3f 128.6(13) 1_555 . 1_555 N
H1a C1a N1a 123(16) 1_555 . 1_555 N
H1a C1a N3a 124(16) 1_555 . 1_555 N
H1b C1b N1b 123(10) 1_555 . 1_555 N
H1b C1b N3b 124(10) 1_555 . 1_555 N
H1c C1c N3c 123(14) 1_555 . 1_555 N
H1c C1c N1c 124(14) 1_555 . 1_555 N
H1d C1d N1d 124(14) 1_555 . 1_555 N
H1d C1d N3d 124(15) 1_555 . 1_555 N
H1e C1e N1e 124(8) 1_555 . 1_555 N
H1e C1e N3e 124(10) 1_555 . 1_555 N
H1f C1f N1f 123(8) 1_555 . 1_555 N
H1f C1f N3f 124(7) 1_555 . 1_555 N
N1a C2a C6a 109.3(6) 1_555 . 1_555 N
N1a C1a N3a 113(9) 1_555 . 1_555 N
N1a C2a C3a 128.6(11) 1_555 . 1_555 N
N1b C2b C6b 109.3(11) 1_555 . 1_555 N
N1b C1b N3b 114(6) 1_555 . 1_555 N
N1b C2b C3b 128.6(13) 1_555 . 1_555 N
N1c C2c C6c 109.3(12) 1_555 . 1_555 N
N1c Zn2 N3e 110(3) 1_555 . 1_555 N
N1c C1c N3c 113(7) 1_555 . 1_555 N
N1c C2c C3c 128.6(10) 1_555 . 1_555 N
N1d C2d C6d 109.3(15) 1_555 . 1_555 N
N1d C1d N3d 112(10) 1_555 . 1_555 N
N1d C2d C3d 128.6(10) 1_555 . 1_555 N
N1e C2e C6e 109.2(8) 1_555 . 1_555 N
N1e C1e N3e 113(6) 1_555 . 1_555 N
N1e C2e C3e 128.7(7) 1_555 . 1_555 N
N1f C2f C6f 109.3(6) 1_555 . 1_555 N
N1f C1f N3f 113(4) 1_555 . 1_555 N
N1f C2f C3f 128.6(12) 1_555 . 1_555 N
N3a Zn1 N1b 121(3) 1_555 . 1_555 N
N3b Zn2 N1c 101(3) 1_555 . 1_555 N
N3b Zn2 N3e 116(3) 1_555 . 1_555 N
Zn1 N1b C1b 118(4) 1_555 . 1_555 N
Zn1 N3a C1a 124(6) 1_555 . 1_555 N
Zn1 N3a C6a 130.9(19) 1_555 . 1_555 N
Zn1 N1b C2b 136(2) 1_555 . 1_555 N
Zn2 N1c C1c 113(5) 1_555 . 1_555 N
Zn2 N3b C1b 118(4) 1_555 . 1_555 N
Zn2 N3e C1e 120(4) 1_555 . 1_555 N
Zn2 N3e C6e 123(2) 1_555 . 1_555 N
Zn2 N1c C2c 135(2) 1_555 . 1_555 N
Zn2 N3b C6b 136(2) 1_555 . 1_555 N
Zn3 N1e C2e 124(2) 1_555 . 1_555 N
Zn3 N1e C1e 127(4) 1_555 . 1_555 N

# start Validation Reply Form
_vrf_ATOM007_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_CELLK01_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Check that the cell measurement temperature is in Kelvin.
RESPONSE: It is
;
_vrf_PLAT075_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Occupancy      1.400 Greater Than 1.0 for ......           D3     
RESPONSE: superatom approach justifies double occupancy for D2 molecules
;
_vrf_PLAT201_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT242_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        Zn1 Check 
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT341_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01572 Ang.  
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT780_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: Yes they do. 
;
_vrf_PLAT077_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Partial occupancy of D2 molecules justifies this.
;
_vrf_PLAT241_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        N1C Check 
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT601_dense_ZIF-7_dosed_with_0p7eq_D2_gas 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         33 Ang**3
RESPONSE: Porous materials contain voids. 
;
####################################################################### 
# 
# 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_ZIF-7_29p7-bar-D2_74-K
_database_code_depnum_ccdc_archive 'CCDC 2101618'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_29.7-bar-D2_74-K
_chemical_formula_sum            'C42 H30 D14.67 N12 Zn3'
_chemical_formula_weight         928.44
_cell_formula_units_Z            4
_cell_length_a                   14.723(6)
_cell_length_b                   21.84(1)
_cell_length_c                   16.169(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 111.18(3)
_cell_angle_gamma                90.0
_cell_volume                     4848(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_exptl_crystal_density_diffrn    1.272
_symmetry_space_group_name_Hall  '-P 2yn'
_computing_structure_refinement  'TOPAS Academic'
_refine_ls_number_parameters     128
_refine_ls_goodness_of_fit_all   1.676
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      74
_cell_measurement_temperature    74
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      6
_cell_measurement_reflns_used    4340
_diffrn_reflns_number            4340
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       'off-white powder'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 4 0.537(7) 0.646(4) -0.187(6) 1 1(2)
Zn2 Zn 4 0.362(6) 0.636(4) 0.095(6) 1 1(2)
Zn3 Zn 4 0.469(7) 0.749(4) 0.440(6) 1 1(2)
C1a C 4 0.757(7) 0.715(4) -0.100(6) 1 4.2(8)
H1a H 4 0.7530(2) 0.7424(3) -0.0468(4) 1 4.2(8)
N1a N 4 0.8385(14) 0.71181(6) -0.1211(3) 1 4.2(8)
C2a C 4 0.8138(14) 0.67402(6) -0.1912(3) 1 4.2(8)
C3a C 4 0.8704(14) 0.65448(6) -0.2390(3) 1 4.2(8)
C4a C 4 0.8267(14) 0.61432(6) -0.3106(3) 1 4.2(8)
C5a C 4 0.7291(14) 0.59512(6) -0.3321(3) 1 4.2(8)
C7a C 4 0.6741(14) 0.61586(6) -0.2821(3) 1 4.2(8)
C6a C 4 0.7196(14) 0.65548(6) -0.2119(3) 1 4.2(8)
N3a N 4 0.6828(14) 0.68148(6) -0.1547(3) 1 4.2(8)
H3a H 4 0.9439(14) 0.67016(6) -0.2205(3) 1 4.2(8)
H4a H 4 0.8683(14) 0.59848(6) -0.3487(3) 1 4.2(8)
H5a H 4 0.6974(14) 0.56460(6) -0.3867(3) 1 4.2(8)
H7a H 4 0.6004(14) 0.60092(6) -0.2992(3) 1 4.2(8)
C1b C 4 0.434(7) 0.648(4) -0.078(7) 1 3.3(8)
H1b H 4 0.4487(6) 0.601553(16) -0.0883(5) 1 3.3(7)
N1b N 4 0.4625(5) 0.6961(8) -0.1163(6) 1 3.3(7)
C2b C 4 0.4309(5) 0.7458(8) -0.0860(6) 1 3.3(7)
C3b C 4 0.4404(5) 0.8072(8) -0.1048(6) 1 3.3(7)
C4b C 4 0.4003(5) 0.8511(8) -0.0640(6) 1 3.3(7)
C5b C 4 0.3525(5) 0.8327(8) -0.0063(6) 1 3.3(7)
C7b C 4 0.3443(5) 0.7701(8) 0.0112(6) 1 3.3(7)
C6b C 4 0.3848(5) 0.7280(8) -0.0303(6) 1 3.3(7)
N3b N 4 0.3864(5) 0.6661(8) -0.0244(6) 1 3.3(7)
H3b H 4 0.4771(5) 0.8191(8) -0.1489(6) 1 3.3(7)
H4b H 4 0.4064(5) 0.8987(8) -0.0771(6) 1 3.3(7)
H5b H 4 0.3226(5) 0.8668(8) 0.0240(6) 1 3.3(7)
H7b H 4 0.3080(5) 0.7569(8) 0.0550(6) 1 3.3(7)
C1c C 4 0.446(7) 0.509(5) 0.169(7) 1 5.0(9)
H1c H 4 0.4916(4) 0.53067(10) 0.2296(3) 1 5.0(8)
N1c N 4 0.3739(12) 0.5395(5) 0.1051(11) 1 5.0(8)
C2c C 4 0.3351(12) 0.4972(5) 0.0419(11) 1 5.0(8)
C3c C 4 0.2584(12) 0.5036(5) -0.0389(11) 1 5.0(8)
C4c C 4 0.2313(12) 0.4516(5) -0.0939(11) 1 5.0(8)
C5c C 4 0.2811(12) 0.3954(5) -0.0668(11) 1 5.0(8)
C7c C 4 0.3584(12) 0.3906(5) 0.0155(11) 1 5.0(8)
C6c C 4 0.3831(12) 0.4430(5) 0.0681(11) 1 5.0(8)
N3c N 4 0.4538(12) 0.4501(5) 0.1489(11) 1 5.0(8)
H3c H 4 0.2228(12) 0.5470(5) -0.0567(11) 1 5.0(8)
H4c H 4 0.1726(12) 0.4550(5) -0.1564(11) 1 5.0(8)
H5c H 4 0.2592(12) 0.3564(5) -0.1096(11) 1 5.0(8)
H7c H 4 0.3953(12) 0.3478(5) 0.0350(11) 1 5.0(8)
C1d C 4 0.438(7) 0.701(5) 0.271(7) 1 5.0(8)
H1d H 4 0.3748(3) 0.7293(3) 0.254593(13) 1 5.0(8)
N1d N 4 0.4676(5) 0.6746(4) 0.2087(10) 1 5.0(8)
C2d C 4 0.5477(5) 0.6430(4) 0.2557(10) 1 5.0(8)
C3d C 4 0.6075(5) 0.6075(4) 0.2249(10) 1 5.0(8)
C4d C 4 0.6881(5) 0.5787(4) 0.2888(10) 1 5.0(8)
C5d C 4 0.7063(5) 0.5860(4) 0.3803(10) 1 5.0(8)
C7d C 4 0.6442(5) 0.6223(4) 0.4090(10) 1 5.0(8)
C6d C 4 0.5653(5) 0.6500(4) 0.3441(10) 1 5.0(8)
N3d N 4 0.4960(5) 0.6866(4) 0.3546(10) 1 5.0(8)
H3d H 4 0.5910(5) 0.6033(4) 0.1551(10) 1 5.0(8)
H4d H 4 0.7354(5) 0.5512(4) 0.2672(10) 1 5.0(8)
H5d H 4 0.7679(5) 0.5637(4) 0.4276(10) 1 5.0(8)
H7d H 4 0.6590(5) 0.6273(4) 0.4785(10) 1 5.0(8)
C1e C 4 0.677(7) 0.816(4) 0.502(6) 1 5.0(8)
H1e H 4 0.71598(2) 0.8032(4) 0.46066(19) 1 5.0(8)
N1e N 4 0.5781(16) 0.815804(11) 0.4744(5) 1 5.0(7)
C2e C 4 0.5586(16) 0.835304(11) 0.5449(5) 1 5.0(7)
C3e C 4 0.4683(16) 0.843300(11) 0.5529(5) 1 5.0(7)
C4e C 4 0.4677(16) 0.864547(11) 0.6350(5) 1 5.0(7)
C5e C 4 0.5561(16) 0.877019(11) 0.7057(5) 1 5.0(7)
C7e C 4 0.6461(16) 0.868378(11) 0.6951(5) 1 5.0(7)
C6e C 4 0.6439(16) 0.847343(11) 0.6132(5) 1 5.0(7)
N3e N 4 0.7196(16) 0.835548(11) 0.5868(5) 1 5.0(7)
H3e H 4 0.4033(16) 0.833303(11) 0.4977(5) 1 5.0(7)
H4e H 4 0.3994(16) 0.871160(11) 0.6432(5) 1 5.0(7)
H5e H 4 0.5538(16) 0.893117(11) 0.7674(5) 1 5.0(7)
H7e H 4 0.7123(16) 0.878015(11) 0.7492(5) 1 5.0(7)
C1f C 4 0.482(5) 0.709(4) 0.642(5) 1 1.1(3)
H1f H 4 0.5222(4) 0.74483(13) 0.685439(3) 1 1.1(3)
N1f N 4 0.4595(4) 0.6553(9) 0.6722(5) 1 1.1(3)
C2f C 4 0.4093(4) 0.6241(9) 0.5984(5) 1 1.1(3)
C3f C 4 0.3689(4) 0.5658(9) 0.5908(5) 1 1.1(3)
C4f C 4 0.3191(4) 0.5432(9) 0.5046(5) 1 1.1(3)
C5f C 4 0.3113(4) 0.5791(9) 0.4295(5) 1 1.1(3)
C6f C 4 0.4018(4) 0.6588(9) 0.5259(5) 1 1.1(3)
C7f C 4 0.3532(4) 0.6380(9) 0.4398(5) 1 1.1(3)
N3f N 4 0.4475(4) 0.7130(9) 0.5529(5) 1 1.1(3)
H3f H 4 0.3765(4) 0.5402(9) 0.6494(5) 1 1.1(3)
H4f H 4 0.2872(4) 0.4985(9) 0.4965(5) 1 1.1(3)
H5f H 4 0.2732(4) 0.5611(9) 0.3647(5) 1 1.1(3)
H7f H 4 0.3466(4) 0.6646(9) 0.3823(5) 1 1.1(3)
D1 D 4 0.727(3) 0.217(2) 0.161(3) 2.00(9) 2.0(13)
D2 D 4 0.210(3) 0.752(2) 0.183(3) 1.85(8) 2.0(14)
D3 D 4 0.968(4) 0.940(3) 0.861(4) 1.56(9) 2.0(16)
D4 D 4 0.191(3) 0.662(2) 0.441(3) 2.00(9) 2.0(12)
D5 D 4 0.102(9) 0.439(6) 0.160(7) 0.70(8) 2(4)
D6 D 4 0.918(6) 0.444(3) 0.948(5) 1.03(7) 2(3)
D7 D 4 0.607(3) 1.0078(19) -0.048(3) 2.00(7) 2.0(10)
D8 D 4 0.366(4) 0.121(2) 0.738(3) 1.53(7) 2.0(15)
D9 D 4 0.763(3) 0.278(2) 0.331(3) 2.00(9) 2.0(11)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1a H1a 1.07(9) . 1_555 N
C1a N3a 1.35(10) . 1_555 N
C1a N1a 1.36(11) . 1_555 N
C1b H1b 1.06(9) . 1_555 N
C1b N3b 1.36(11) . 1_555 N
C1b N1b 1.36(10) . 1_555 N
C1c H1c 1.08(10) . 1_555 N
C1c N3c 1.34(11) . 1_555 N
C1c N1c 1.36(11) . 1_555 N
C1d H1d 1.07(11) . 1_555 N
C1d N3d 1.35(11) . 1_555 N
C1d N1d 1.36(11) . 1_555 N
C1e H1e 1.06(10) . 1_555 N
C1e N3e 1.35(9) . 1_555 N
C1e N1e 1.36(11) . 1_555 N
C1f H1f 1.08(8) . 1_555 N
C1f N3f 1.35(8) . 1_555 N
C1f N1f 1.36(9) . 1_555 N
C2a N1a 1.342(5) . 1_555 N
C2a C6a 1.37(3) . 1_555 N
C2a C3a 1.39(2) . 1_555 N
C2b N1b 1.34(2) . 1_555 N
C2b C6b 1.366(14) . 1_555 N
C2b C3b 1.39(2) . 1_555 N
C2c N1c 1.34(2) . 1_555 N
C2c C6c 1.365(18) . 1_555 N
C2c C3c 1.39(2) . 1_555 N
C2d N1d 1.341(16) . 1_555 N
C2d C6d 1.37(2) . 1_555 N
C2d C3d 1.393(14) . 1_555 N
C2e N1e 1.342(19) . 1_555 N
C2e C6e 1.37(2) . 1_555 N
C2e C3e 1.39(3) . 1_555 N
C2f N1f 1.341(17) . 1_555 N
C2f C6f 1.366(18) . 1_555 N
C2f C3f 1.39(3) . 1_555 N
C3a H3a 1.07(3) . 1_555 N
C3a C2a 1.39(2) . 1_555 N
C3a C4a 1.409(7) . 1_555 N
C3b H3b 1.071(13) . 1_555 N
C3b C2b 1.39(2) . 1_555 N
C3b C4b 1.409(19) . 1_555 N
C3c H3c 1.071(18) . 1_555 N
C3c C2c 1.39(2) . 1_555 N
C3c C4c 1.408(19) . 1_555 N
C3d H3d 1.07(2) . 1_555 N
C3d C2d 1.393(14) . 1_555 N
C3d C4d 1.409(17) . 1_555 N
C3e H3e 1.07(2) . 1_555 N
C3e C2e 1.39(3) . 1_555 N
C3e C4e 1.409(15) . 1_555 N
C3f H3f 1.071(17) . 1_555 N
C3f C2f 1.39(3) . 1_555 N
C3f C4f 1.409(14) . 1_555 N
C4a H4a 1.07(2) . 1_555 N
C4a C3a 1.409(7) . 1_555 N
C4a C5a 1.41(3) . 1_555 N
C4b H4b 1.07(2) . 1_555 N
C4b C3b 1.409(19) . 1_555 N
C4b C5b 1.415(14) . 1_555 N
C4c H4c 1.07(2) . 1_555 N
C4c C3c 1.408(19) . 1_555 N
C4c C5c 1.416(18) . 1_555 N
C4d H4d 1.069(14) . 1_555 N
C4d C3d 1.409(17) . 1_555 N
C4d C5d 1.41(2) . 1_555 N
C4e H4e 1.07(3) . 1_555 N
C4e C3e 1.409(15) . 1_555 N
C4e C5e 1.41(2) . 1_555 N
C4f H4f 1.07(3) . 1_555 N
C4f C3f 1.409(14) . 1_555 N
C4f C5f 1.415(18) . 1_555 N
C5a H5a 1.070(6) . 1_555 N
C5a C7a 1.41(2) . 1_555 N
C5a C4a 1.41(3) . 1_555 N
C5b H5b 1.070(19) . 1_555 N
C5b C7b 1.41(2) . 1_555 N
C5b C4b 1.415(14) . 1_555 N
C5c H5c 1.071(19) . 1_555 N
C5c C7c 1.41(2) . 1_555 N
C5c C4c 1.416(18) . 1_555 N
C5d H5d 1.069(17) . 1_555 N
C5d C7d 1.409(14) . 1_555 N
C5d C4d 1.41(2) . 1_555 N
C5e H5e 1.070(15) . 1_555 N
C5e C7e 1.41(3) . 1_555 N
C5e C4e 1.41(2) . 1_555 N
C5f H5f 1.069(14) . 1_555 N
C5f C7f 1.41(3) . 1_555 N
C5f C4f 1.415(18) . 1_555 N
C6a N3a 1.354(19) . 1_555 N
C6a C2a 1.37(3) . 1_555 N
C6a C7a 1.392(7) . 1_555 N
C6b N3b 1.36(2) . 1_555 N
C6b C2b 1.366(14) . 1_555 N
C6b C7b 1.393(19) . 1_555 N
C6c N3c 1.35(2) . 1_555 N
C6c C2c 1.365(18) . 1_555 N
C6c C7c 1.394(18) . 1_555 N
C6d N3d 1.354(13) . 1_555 N
C6d C2d 1.37(2) . 1_555 N
C6d C7d 1.391(18) . 1_555 N
C6e N3e 1.35(3) . 1_555 N
C6e C2e 1.37(2) . 1_555 N
C6e C7e 1.391(14) . 1_555 N
C6f N3f 1.35(2) . 1_555 N
C6f C2f 1.366(18) . 1_555 N
C6f C7f 1.392(14) . 1_555 N
C7a H7a 1.07(3) . 1_555 N
C7a C6a 1.392(7) . 1_555 N
C7a C5a 1.41(2) . 1_555 N
C7b H7b 1.070(13) . 1_555 N
C7b C6b 1.393(19) . 1_555 N
C7b C5b 1.41(2) . 1_555 N
C7c H7c 1.070(18) . 1_555 N
C7c C6c 1.394(18) . 1_555 N
C7c C5c 1.41(2) . 1_555 N
C7d H7d 1.07(2) . 1_555 N
C7d C6d 1.391(18) . 1_555 N
C7d C5d 1.409(14) . 1_555 N
C7e H7e 1.07(2) . 1_555 N
C7e C6e 1.391(14) . 1_555 N
C7e C5e 1.41(3) . 1_555 N
C7f H7f 1.071(18) . 1_555 N
C7f C6f 1.392(14) . 1_555 N
C7f C5f 1.41(3) . 1_555 N
H1a C1a 1.07(9) . 1_555 N
H1b C1b 1.06(9) . 1_555 N
H1c C1c 1.08(10) . 1_555 N
H1d C1d 1.07(11) . 1_555 N
H1e C1e 1.06(10) . 1_555 N
H1f C1f 1.08(8) . 1_555 N
H3a C3a 1.07(3) . 1_555 N
H3b C3b 1.071(13) . 1_555 N
H3c C3c 1.071(18) . 1_555 N
H3d C3d 1.07(2) . 1_555 N
H3e C3e 1.07(2) . 1_555 N
H3f C3f 1.071(17) . 1_555 N
H4a C4a 1.07(2) . 1_555 N
H4b C4b 1.07(2) . 1_555 N
H4c C4c 1.07(2) . 1_555 N
H4d C4d 1.069(14) . 1_555 N
H4e C4e 1.07(3) . 1_555 N
H4f C4f 1.07(3) . 1_555 N
H5a C5a 1.070(6) . 1_555 N
H5b C5b 1.070(19) . 1_555 N
H5c C5c 1.071(19) . 1_555 N
H5d C5d 1.069(17) . 1_555 N
H5e C5e 1.070(15) . 1_555 N
H5f C5f 1.069(14) . 1_555 N
H7a C7a 1.07(3) . 1_555 N
H7b C7b 1.070(13) . 1_555 N
H7c C7c 1.070(18) . 1_555 N
H7d C7d 1.07(2) . 1_555 N
H7e C7e 1.07(2) . 1_555 N
H7f C7f 1.071(18) . 1_555 N
N1a C2a 1.342(5) . 1_555 N
N1a C1a 1.36(11) . 1_555 N
N1b C2b 1.34(2) . 1_555 N
N1b C1b 1.36(10) . 1_555 N
N1b Zn1 2.15(10) . 1_555 N
N1c C2c 1.34(2) . 1_555 N
N1c C1c 1.36(11) . 1_555 N
N1c Zn2 2.12(9) . 1_555 N
N1d C2d 1.341(16) . 1_555 N
N1d C1d 1.36(11) . 1_555 N
N1d Zn2 2.11(9) . 1_555 N
N1e C2e 1.342(19) . 1_555 N
N1e C1e 1.36(11) . 1_555 N
N1e Zn3 2.09(10) . 1_555 N
N1f C2f 1.341(17) . 1_555 N
N1f C1f 1.36(9) . 1_555 N
N3a C1a 1.35(10) . 1_555 N
N3a C6a 1.354(19) . 1_555 N
N3a Zn1 2.16(11) . 1_555 N
N3b C6b 1.36(2) . 1_555 N
N3b C1b 1.36(11) . 1_555 N
N3b Zn2 2.19(9) . 1_555 N
N3c C1c 1.34(11) . 1_555 N
N3c C6c 1.35(2) . 1_555 N
N3d C1d 1.35(11) . 1_555 N
N3d C6d 1.354(13) . 1_555 N
N3d Zn3 2.08(9) . 1_555 N
N3e C1e 1.35(9) . 1_555 N
N3e C6e 1.35(3) . 1_555 N
N3f C1f 1.35(8) . 1_555 N
N3f C6f 1.35(2) . 1_555 N
N3f Zn3 2.11(10) . 1_555 N
Zn1 N1b 2.15(10) . 1_555 N
Zn2 N1d 2.11(9) . 1_555 N
Zn2 N1c 2.12(9) . 1_555 N
Zn2 N3b 2.19(9) . 1_555 N
Zn3 N3d 2.08(9) . 1_555 N
Zn3 N1e 2.09(10) . 1_555 N
Zn3 N3f 2.11(10) . 1_555 N



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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3a Zn1 N1b 110(4) 1_555 . 1_555 N
C1a N3a C6a 104(4) 1_555 . 1_555 N
C1a N1a C2a 104(4) 1_555 . 1_555 N
C1b N3b C6b 104(4) 1_555 . 1_555 N
C1b N1b C2b 105(4) 1_555 . 1_555 N
C1c N3c C6c 104(5) 1_555 . 1_555 N
C1c N1c C2c 104(5) 1_555 . 1_555 N
C1d N3d C6d 104(5) 1_555 . 1_555 N
C1d N1d C2d 105(5) 1_555 . 1_555 N
C1e N3e C6e 104(5) 1_555 . 1_555 N
C1e N1e C2e 105(4) 1_555 . 1_555 N
C1f N3f C6f 104(4) 1_555 . 1_555 N
C1f N1f C2f 104(3) 1_555 . 1_555 N
C2a C6a N3a 109.3(9) 1_555 . 1_555 N
C2a C3a C4a 117.4(16) 1_555 . 1_555 N
C2a C3a H3a 119.6(8) 1_555 . 1_555 N
C2a C6a C7a 122.1(15) 1_555 . 1_555 N
C2b C6b N3b 109.3(15) 1_555 . 1_555 N
C2b C3b C4b 117.4(10) 1_555 . 1_555 N
C2b C3b H3b 119.6(15) 1_555 . 1_555 N
C2b C6b C7b 122.1(16) 1_555 . 1_555 N
C2c C6c N3c 109.4(12) 1_555 . 1_555 N
C2c C3c C4c 117.4(13) 1_555 . 1_555 N
C2c C3c H3c 119.6(15) 1_555 . 1_555 N
C2c C6c C7c 122.1(16) 1_555 . 1_555 N
C2d C6d N3d 109.3(12) 1_555 . 1_555 N
C2d C3d C4d 117.4(13) 1_555 . 1_555 N
C2d C3d H3d 119.6(12) 1_555 . 1_555 N
C2d C6d C7d 122.1(7) 1_555 . 1_555 N
C2e C6e N3e 109.3(11) 1_555 . 1_555 N
C2e C3e C4e 117.4(15) 1_555 . 1_555 N
C2e C3e H3e 119.6(15) 1_555 . 1_555 N
C2e C6e C7e 122.1(13) 1_555 . 1_555 N
C2f C6f N3f 109.4(10) 1_555 . 1_555 N
C2f C3f C4f 117.4(12) 1_555 . 1_555 N
C2f C3f H3f 119.7(13) 1_555 . 1_555 N
C2f C6f C7f 122.0(16) 1_555 . 1_555 N
C3a C4a H4a 119.2(19) 1_555 . 1_555 N
C3a C4a C5a 120.6(14) 1_555 . 1_555 N
C3a C2a C6a 122.1(10) 1_555 . 1_555 N
C3b C4b H4b 119.3(14) 1_555 . 1_555 N
C3b C4b C5b 120.5(10) 1_555 . 1_555 N
C3b C2b C6b 122.1(13) 1_555 . 1_555 N
C3c C4c H4c 119.3(11) 1_555 . 1_555 N
C3c C4c C5c 120.5(15) 1_555 . 1_555 N
C3c C2c C6c 122(2) 1_555 . 1_555 N
C3d C4d H4d 119.1(15) 1_555 . 1_555 N
C3d C4d C5d 120.5(9) 1_555 . 1_555 N
C3d C2d C6d 122.1(12) 1_555 . 1_555 N
C3e C4e H4e 119.1(16) 1_555 . 1_555 N
C3e C4e C5e 121(2) 1_555 . 1_555 N
C3e C2e C6e 122.1(11) 1_555 . 1_555 N
C3f C4f H4f 119.3(13) 1_555 . 1_555 N
C3f C4f C5f 120.5(16) 1_555 . 1_555 N
C3f C2f C6f 122.2(10) 1_555 . 1_555 N
C4a C5a H5a 119.3(17) 1_555 . 1_555 N
C4a C5a C7a 120.5(12) 1_555 . 1_555 N
C4a C3a H3a 123.0(18) 1_555 . 1_555 N
C4b C5b H5b 119.3(18) 1_555 . 1_555 N
C4b C5b C7b 120.5(7) 1_555 . 1_555 N
C4b C3b H3b 123.0(18) 1_555 . 1_555 N
C4c C5c H5c 119.2(17) 1_555 . 1_555 N
C4c C5c C7c 120.6(12) 1_555 . 1_555 N
C4c C3c H3c 123.0(16) 1_555 . 1_555 N
C4d C5d H5d 119.2(11) 1_555 . 1_555 N
C4d C5d C7d 120.5(11) 1_555 . 1_555 N
C4d C3d H3d 123.1(11) 1_555 . 1_555 N
C4e C5e H5e 119(2) 1_555 . 1_555 N
C4e C5e C7e 120.5(11) 1_555 . 1_555 N
C4e C3e H3e 123(2) 1_555 . 1_555 N
C4f C5f H5f 119.3(18) 1_555 . 1_555 N
C4f C5f C7f 120.5(15) 1_555 . 1_555 N
C4f C3f H3f 122.9(18) 1_555 . 1_555 N
C5a C7a C6a 117.4(17) 1_555 . 1_555 N
C5a C7a H7a 119.5(8) 1_555 . 1_555 N
C5a C4a H4a 120.3(9) 1_555 . 1_555 N
C5b C7b C6b 117.4(12) 1_555 . 1_555 N
C5b C7b H7b 119.6(15) 1_555 . 1_555 N
C5b C4b H4b 120.2(13) 1_555 . 1_555 N
C5c C7c C6c 117.3(12) 1_555 . 1_555 N
C5c C7c H7c 119.6(15) 1_555 . 1_555 N
C5c C4c H4c 120.3(15) 1_555 . 1_555 N
C5d C7d C6d 117.4(12) 1_555 . 1_555 N
C5d C7d H7d 119.5(12) 1_555 . 1_555 N
C5d C4d H4d 120.4(14) 1_555 . 1_555 N
C5e C7e C6e 117.4(15) 1_555 . 1_555 N
C5e C7e H7e 119.6(15) 1_555 . 1_555 N
C5e C4e H4e 120.4(12) 1_555 . 1_555 N
C5f C7f C6f 117.4(10) 1_555 . 1_555 N
C5f C7f H7f 119.6(13) 1_555 . 1_555 N
C5f C4f H4f 120.3(11) 1_555 . 1_555 N
C6a C7a H7a 123.0(18) 1_555 . 1_555 N
C6b C7b H7b 123.0(18) 1_555 . 1_555 N
C6c C7c H7c 123.0(16) 1_555 . 1_555 N
C6d C7d H7d 123.1(11) 1_555 . 1_555 N
C6e C7e H7e 123(2) 1_555 . 1_555 N
C6f C7f H7f 123.0(18) 1_555 . 1_555 N
C7a C5a H5a 120(2) 1_555 . 1_555 N
C7a C6a N3a 128.6(18) 1_555 . 1_555 N
C7b C5b H5b 120.3(12) 1_555 . 1_555 N
C7b C6b N3b 128.6(10) 1_555 . 1_555 N
C7c C5c H5c 120.2(15) 1_555 . 1_555 N
C7c C6c N3c 128.6(13) 1_555 . 1_555 N
C7d C5d H5d 120.3(14) 1_555 . 1_555 N
C7d C6d N3d 128.6(14) 1_555 . 1_555 N
C7e C5e H5e 120.4(19) 1_555 . 1_555 N
C7e C6e N3e 128.6(17) 1_555 . 1_555 N
C7f C5f H5f 120.2(15) 1_555 . 1_555 N
C7f C6f N3f 128.6(11) 1_555 . 1_555 N
H1a C1a N1a 123(8) 1_555 . 1_555 N
H1a C1a N3a 125(9) 1_555 . 1_555 N
H1b C1b N1b 124(9) 1_555 . 1_555 N
H1b C1b N3b 124(8) 1_555 . 1_555 N
H1c C1c N1c 122(10) 1_555 . 1_555 N
H1c C1c N3c 124(9) 1_555 . 1_555 N
H1d C1d N1d 123(9) 1_555 . 1_555 N
H1d C1d N3d 124(9) 1_555 . 1_555 N
H1e C1e N1e 123(8) 1_555 . 1_555 N
H1e C1e N3e 124(9) 1_555 . 1_555 N
H1f C1f N1f 123(7) 1_555 . 1_555 N
H1f C1f N3f 124(7) 1_555 . 1_555 N
N1a C2a C6a 109.3(15) 1_555 . 1_555 N
N1a C1a N3a 113(7) 1_555 . 1_555 N
N1a C2a C3a 128.6(12) 1_555 . 1_555 N
N1b C2b C6b 109.3(10) 1_555 . 1_555 N
N1b C1b N3b 112(7) 1_555 . 1_555 N
N1b C2b C3b 128.6(9) 1_555 . 1_555 N
N1c Zn2 N1d 109(4) 1_555 . 1_555 N
N1c C2c C6c 109.3(12) 1_555 . 1_555 N
N1c C1c N3c 113(8) 1_555 . 1_555 N
N1c C2c C3c 128.6(17) 1_555 . 1_555 N
N1d C2d C6d 109.3(15) 1_555 . 1_555 N
N1d C1d N3d 113(8) 1_555 . 1_555 N
N1d C2d C3d 128.6(14) 1_555 . 1_555 N
N1e C2e C6e 109(4) 1_555 . 1_555 N
N1e Zn3 N3f 112(4) 1_555 . 1_555 N
N1e C1e N3e 113(7) 1_555 . 1_555 N
N1e C2e C3e 128.6(14) 1_555 . 1_555 N
N1f C2f C6f 109.2(16) 1_555 . 1_555 N
N1f C1f N3f 113(6) 1_555 . 1_555 N
N1f C2f C3f 128.6(13) 1_555 . 1_555 N
N3b Zn2 N1c 109(2) 1_555 . 1_555 N
N3b Zn2 N1d 110(4) 1_555 . 1_555 N
N3d Zn3 N1e 109(5) 1_555 . 1_555 N
N3d Zn3 N3f 117(4) 1_555 . 1_555 N
Zn1 N1b C1b 99(5) 1_555 . 1_555 N
Zn1 N3a C6a 107(3) 1_555 . 1_555 N
Zn1 N3a C1a 149(5) 1_555 . 1_555 N
Zn1 N1b C2b 157(3) 1_555 . 1_555 N
Zn2 N3b C6b 111(2) 1_555 . 1_555 N
Zn2 N1d C1d 119(5) 1_555 . 1_555 N
Zn2 N1d C2d 121(3) 1_555 . 1_555 N
Zn2 N1c C1c 125(5) 1_555 . 1_555 N
Zn2 N1c C2c 129(3) 1_555 . 1_555 N
Zn2 N3b C1b 140(5) 1_555 . 1_555 N
Zn3 N1e C2e 94(3) 1_555 . 1_555 N
Zn3 N3f C6f 105(3) 1_555 . 1_555 N
Zn3 N3d C1d 108(5) 1_555 . 1_555 N
Zn3 N1e C1e 136(5) 1_555 . 1_555 N
Zn3 N3d C6d 144(3) 1_555 . 1_555 N
Zn3 N3f C1f 146(5) 1_555 . 1_555 N


# start Validation Reply Form

_vrf_ATOM007_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT075_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: Occupancy 2.000 Greater Than 1.0 for ...... D1
RESPONSE: superatom approach justifies double occupancy for D2 molecules
;
_vrf_PLAT201_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT341_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01914 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 1/Angstroms
;
_vrf_PLAT601_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 144 Ang**3
RESPONSE: Permanently porous materials contain voids
;
_vrf_PLAT241_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of N1C Check
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT242_ZIF-7_29.7-bar-D2_74-K 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 1 Angstroms-1
;
####################################################################### 
# 
# 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_ZIF-7_28p8-bar-D2_146-K
_database_code_depnum_ccdc_archive 'CCDC 2101616'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_28.8-bar-D2_146-K
_chemical_formula_sum            'C42 H30 D0.73 N12 Zn3'
_chemical_formula_weight         900.42
_cell_formula_units_Z            2
_cell_length_a                   11.569(3)
_cell_length_b                   14.203(5)
_cell_length_c                   14.297(5)
_cell_angle_alpha                109.47(2)
_cell_angle_beta                 95.70(3)
_cell_angle_gamma                109.84(2)
_cell_volume                     2022.7(13)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_exptl_crystal_density_diffrn    1.478
_symmetry_space_group_name_Hall  '-P 1'
_computing_structure_refinement  'TOPAS Academic'
_refine_ls_number_parameters     89
_refine_ls_goodness_of_fit_all   1.404
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      195
_cell_measurement_temperature    195
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      6
_cell_measurement_reflns_used    3626
_diffrn_reflns_number            3626
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       'off-white powder'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 2 0.468(6) 0.723(6) 0.785(5) 1 0.3(16)
Zn2 Zn 2 0.217(7) 0.280(6) 0.509(6) 1 1.0(19)
Zn3 Zn 2 0.226(6) 0.052(6) 0.802(5) 1 1.0(19)
C1a C 2 0.324(7) 0.882(6) 0.806(6) 1 3.0(6)
H1a H 2 0.229(3) 0.826(4) 0.794(4) 1 3.0(6)
N1a N 2 0.3537(4) 0.9847(14) 0.81126(8) 1 3.0(6)
C2a C 2 0.4800(4) 1.0266(14) 0.82586(8) 1 3.0(6)
C3a C 2 0.5598(4) 1.1302(14) 0.83684(8) 1 3.0(6)
C4a C 2 0.6904(4) 1.1541(14) 0.85149(8) 1 3.0(6)
C5a C 2 0.7369(4) 1.0748(14) 0.85471(8) 1 3.0(6)
C7a C 2 0.6533(4) 0.9707(14) 0.84330(8) 1 3.0(6)
C6a C 2 0.5249(4) 0.9500(14) 0.82897(8) 1 3.0(6)
N3a N 2 0.4268(4) 0.8575(14) 0.81626(8) 1 3.0(6)
H3a H 2 0.5205(4) 1.1876(14) 0.83391(8) 1 3.0(6)
H4a H 2 0.7542(4) 1.2330(14) 0.86018(8) 1 3.0(6)
H5a H 2 0.8365(4) 1.0947(14) 0.86592(8) 1 3.0(6)
H7a H 2 0.6899(4) 0.9116(14) 0.84591(8) 1 3.0(6)
C1b C 2 0.308(7) 0.505(6) 0.651(5) 1 3.0(7)
H1b H 2 0.384(3) 0.518(4) 0.614(4) 1 3.0(7)
N1b N 2 0.30596(3) 0.5823(11) 0.7372(12) 1 3.0(7)
C2b C 2 0.19661(3) 0.5342(11) 0.7591(12) 1 3.0(7)
C3b C 2 0.14698(3) 0.5770(11) 0.8400(12) 1 3.0(7)
C4b C 2 0.02905(3) 0.5088(11) 0.8457(12) 1 3.0(7)
C5b C 2 -0.03499(3) 0.4014(11) 0.7715(12) 1 3.0(7)
C7b C 2 0.01821(3) 0.3609(11) 0.6907(12) 1 3.0(7)
C6b C 2 0.13480(3) 0.4304(11) 0.6874(12) 1 3.0(7)
N3b N 2 0.20466(3) 0.4110(11) 0.6183(12) 1 3.0(7)
H3b H 2 0.19865(3) 0.6587(11) 0.8944(12) 1 3.0(7)
H4b H 2 -0.01163(3) 0.5393(11) 0.9070(12) 1 3.0(7)
H5b H 2 -0.12445(3) 0.3511(11) 0.7774(12) 1 3.0(7)
H7b H 2 -0.03140(3) 0.2794(11) 0.6351(12) 1 3.0(7)
C1c C 2 0.351(7) 0.303(6) 0.375(6) 1 3.0(6)
H1c H 2 0.260(3) 0.293(6) 0.337(4) 1 3.0(6)
N1c N 2 0.3857(5) 0.3304(4) 0.4770(14) 1 3.0(6)
C2c C 2 0.5040(5) 0.3347(4) 0.4930(14) 1 3.0(6)
C3c C 2 0.5847(5) 0.3591(4) 0.5844(14) 1 3.0(6)
C4c C 2 0.7055(5) 0.3582(4) 0.5805(14) 1 3.0(6)
C5c C 2 0.7415(5) 0.3332(4) 0.4864(14) 1 3.0(6)
C7c C 2 0.6572(5) 0.3089(4) 0.3954(14) 1 3.0(6)
C6c C 2 0.5388(5) 0.3106(4) 0.4022(14) 1 3.0(6)
N3c N 2 0.4421(5) 0.2904(4) 0.3265(14) 1 3.0(6)
H3c H 2 0.5535(5) 0.3776(4) 0.6538(14) 1 3.0(6)
H4c H 2 0.7698(5) 0.3766(4) 0.6495(14) 1 3.0(6)
H5c H 2 0.8338(5) 0.3330(4) 0.4853(14) 1 3.0(6)
H7c H 2 0.6859(5) 0.2902(4) 0.3249(14) 1 3.0(6)
C1d C 2 1.008(7) 0.104(7) 0.338(6) 1 3.0(5)
H1d H 2 1.000(5) 0.054(4) 0.381(4) 1 3.0(5)
N1d N 2 1.0717(9) 0.2131(15) 0.3788(6) 1 3.0(5)
C2d C 2 1.0578(9) 0.2430(15) 0.3001(6) 1 3.0(5)
C3d C 2 1.1048(9) 0.3469(15) 0.2996(6) 1 3.0(5)
C4d C 2 1.0763(9) 0.3565(15) 0.2059(6) 1 3.0(5)
C5d C 2 1.0026(9) 0.2631(15) 0.1166(6) 1 3.0(5)
C7d C 2 0.9566(9) 0.1593(15) 0.1201(6) 1 3.0(5)
C6d C 2 0.9866(9) 0.1529(15) 0.2139(6) 1 3.0(5)
N3d N 2 0.9540(9) 0.0637(15) 0.2369(6) 1 3.0(5)
H3d H 2 1.1602(9) 0.4153(15) 0.3689(6) 1 3.0(5)
H4d H 2 1.1111(9) 0.4353(15) 0.2030(6) 1 3.0(5)
H5d H 2 0.9821(9) 0.2724(15) 0.0463(6) 1 3.0(5)
H7d H 2 0.9009(9) 0.0895(15) 0.0519(6) 1 3.0(5)
C1e C 2 0.206(7) 0.179(6) 0.663(6) 1 3.0(6)
H1e H 2 0.180(7) 0.238(5) 0.714(3) 1 3.0(6)
N1e N 2 0.2451(5) 0.1102(10) 0.6899(4) 1 3.0(6)
C2e C 2 0.2684(5) 0.0508(10) 0.6049(4) 1 3.0(6)
C3e C 2 0.3110(5) -0.0325(10) 0.5902(4) 1 3.0(6)
C4e C 2 0.3281(5) -0.0825(10) 0.4925(4) 1 3.0(6)
C5e C 2 0.3025(5) -0.0483(10) 0.4134(4) 1 3.0(6)
C7e C 2 0.2595(5) 0.0363(10) 0.4311(4) 1 3.0(6)
C6e C 2 0.2437(5) 0.0838(10) 0.5285(4) 1 3.0(6)
N3e N 2 0.2039(5) 0.1655(10) 0.5642(4) 1 3.0(6)
H3e H 2 0.3292(5) -0.0558(10) 0.6522(4) 1 3.0(6)
H4e H 2 0.3607(5) -0.1468(10) 0.4788(4) 1 3.0(6)
H5e H 2 0.3162(5) -0.0875(10) 0.3398(4) 1 3.0(6)
H7e H 2 0.2405(5) 0.0612(10) 0.3704(4) 1 3.0(6)
C1f C 2 0.339(7) 0.166(6) 0.011(6) 1 3.0(6)
H1f H 2 0.337(5) 0.089(3) 0.007(3) 1 3.0(6)
N1f N 2 0.4189(11) 0.2618(13) 0.0865(11) 1 3.0(6)
C2f C 2 0.3910(11) 0.3376(13) 0.0646(11) 1 3.0(6)
C3f C 2 0.4455(11) 0.4500(13) 0.1174(11) 1 3.0(6)
C4f C 2 0.3986(11) 0.5121(13) 0.0780(11) 1 3.0(6)
C5f C 2 0.2999(11) 0.4607(13) -0.0119(11) 1 3.0(6)
C6f C 2 0.2958(11) 0.2879(13) -0.0221(11) 1 3.0(6)
C7f C 2 0.2470(11) 0.3466(13) -0.0632(11) 1 3.0(6)
N3f N 2 0.2614(11) 0.1788(13) -0.0568(11) 1 3.0(6)
H3f H 2 0.5199(11) 0.4855(13) 0.1850(11) 1 3.0(6)
H4f H 2 0.4385(11) 0.5988(13) 0.1168(11) 1 3.0(6)
H5f H 2 0.2657(11) 0.5095(13) -0.0404(11) 1 3.0(6)
H7f H 2 0.1725(11) 0.3089(13) -0.1311(11) 1 3.0(6)
D1 D 2 0.801(8) 0.790(9) 0.849(8) 0.73(7) 2(3)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

C1a H1a 1.07(10) . 1_555 N
C1a N1a 1.35(9) . 1_555 N
C1a N3a 1.36(9) . 1_555 N
C1b H1b 1.07(9) . 1_555 N
C1b N3b 1.35(9) . 1_555 N
C1b N1b 1.36(7) . 1_555 N
C1c H1c 1.08(10) . 1_555 N
C1c N3c 1.35(9) . 1_555 N
C1c N1c 1.36(8) . 1_555 N
C1c Zn2 2.62(12) . 1_555 N
C1d H1d 1.07(11) . 1_555 N
C1d N1d 1.35(10) . 1_555 N
C1d N3d 1.35(8) . 1_555 N
C1e H1e 1.06(11) . 1_555 N
C1e N1e 1.35(9) . 1_555 N
C1e N3e 1.36(8) . 1_555 N
C1f H1f 1.07(10) . 1_555 N
C1f N3f 1.35(9) . 1_555 N
C1f N1f 1.36(8) . 1_555 N
C2a N1a 1.341(14) . 1_555 N
C2a C6a 1.37(2) . 1_555 N
C2a C3a 1.39(3) . 1_555 N
C2b N1b 1.342(15) . 1_555 N
C2b C6b 1.37(2) . 1_555 N
C2b C3b 1.392(18) . 1_555 N
C2c N1c 1.342(10) . 1_555 N
C2c C6c 1.37(2) . 1_555 N
C2c C3c 1.39(2) . 1_555 N
C2d N1d 1.34(2) . 1_555 N
C2d C6d 1.366(18) . 1_555 N
C2d C3d 1.39(3) . 1_555 N
C2e N1e 1.341(9) . 1_555 N
C2e C6e 1.366(14) . 1_555 N
C2e C3e 1.392(16) . 1_555 N
C2f N1f 1.34(2) . 1_555 N
C2f C6f 1.37(2) . 1_555 N
C2f C3f 1.39(2) . 1_555 N
C3a H3a 1.07(2) . 1_555 N
C3a C2a 1.39(3) . 1_555 N
C3a C4a 1.408(12) . 1_555 N
C3b H3b 1.07(2) . 1_555 N
C3b C2b 1.392(18) . 1_555 N
C3b C4b 1.409(16) . 1_555 N
C3c H3c 1.07(2) . 1_555 N
C3c C2c 1.39(2) . 1_555 N
C3c C4c 1.408(9) . 1_555 N
C3d H3d 1.070(17) . 1_555 N
C3d C2d 1.39(3) . 1_555 N
C3d C4d 1.409(17) . 1_555 N
C3e H3e 1.070(13) . 1_555 N
C3e C2e 1.392(16) . 1_555 N
C3e C4e 1.408(8) . 1_555 N
C3f H3f 1.07(2) . 1_555 N
C3f C2f 1.39(2) . 1_555 N
C3f C4f 1.41(2) . 1_555 N
C4a H4a 1.07(3) . 1_555 N
C4a C3a 1.408(12) . 1_555 N
C4a C5a 1.42(2) . 1_555 N
C4b H4b 1.070(18) . 1_555 N
C4b C3b 1.409(16) . 1_555 N
C4b C5b 1.41(2) . 1_555 N
C4c H4c 1.07(2) . 1_555 N
C4c C3c 1.408(9) . 1_555 N
C4c C5c 1.42(2) . 1_555 N
C4d H4d 1.07(3) . 1_555 N
C4d C3d 1.409(17) . 1_555 N
C4d C5d 1.416(18) . 1_555 N
C4e H4e 1.070(16) . 1_555 N
C4e C3e 1.408(8) . 1_555 N
C4e C5e 1.414(14) . 1_555 N
C4f H4f 1.07(2) . 1_555 N
C4f C3f 1.41(2) . 1_555 N
C4f C5f 1.42(2) . 1_555 N
C5a H5a 1.070(12) . 1_555 N
C5a C7a 1.41(3) . 1_555 N
C5a C4a 1.42(2) . 1_555 N
C5b H5b 1.070(16) . 1_555 N
C5b C7b 1.408(18) . 1_555 N
C5b C4b 1.41(2) . 1_555 N
C5c H5c 1.070(9) . 1_555 N
C5c C7c 1.41(2) . 1_555 N
C5c C4c 1.42(2) . 1_555 N
C5d H5d 1.071(17) . 1_555 N
C5d C7d 1.41(3) . 1_555 N
C5d C4d 1.416(18) . 1_555 N
C5e H5e 1.070(8) . 1_555 N
C5e C7e 1.408(16) . 1_555 N
C5e C4e 1.414(14) . 1_555 N
C5f H5f 1.07(2) . 1_555 N
C5f C7f 1.41(2) . 1_555 N
C5f C4f 1.42(2) . 1_555 N
C6a N3a 1.36(2) . 1_555 N
C6a C2a 1.37(2) . 1_555 N
C6a C7a 1.392(12) . 1_555 N
C6b N3b 1.354(16) . 1_555 N
C6b C2b 1.37(2) . 1_555 N
C6b C7b 1.391(17) . 1_555 N
C6c N3c 1.36(2) . 1_555 N
C6c C2c 1.37(2) . 1_555 N
C6c C7c 1.391(9) . 1_555 N
C6d N3d 1.35(3) . 1_555 N
C6d C2d 1.366(18) . 1_555 N
C6d C7d 1.392(16) . 1_555 N
C6e N3e 1.354(15) . 1_555 N
C6e C2e 1.366(14) . 1_555 N
C6e C7e 1.391(8) . 1_555 N
C6f N3f 1.36(3) . 1_555 N
C6f C2f 1.37(2) . 1_555 N
C6f C7f 1.39(2) . 1_555 N
C7a H7a 1.07(2) . 1_555 N
C7a C6a 1.392(12) . 1_555 N
C7a C5a 1.41(3) . 1_555 N
C7b H7b 1.07(2) . 1_555 N
C7b C6b 1.391(17) . 1_555 N
C7b C5b 1.408(18) . 1_555 N
C7c H7c 1.07(2) . 1_555 N
C7c C6c 1.391(9) . 1_555 N
C7c C5c 1.41(2) . 1_555 N
C7d H7d 1.071(18) . 1_555 N
C7d C6d 1.392(16) . 1_555 N
C7d C5d 1.41(3) . 1_555 N
C7e H7e 1.071(13) . 1_555 N
C7e C6e 1.391(8) . 1_555 N
C7e C5e 1.408(16) . 1_555 N
C7f H7f 1.07(2) . 1_555 N
C7f C6f 1.39(2) . 1_555 N
C7f C5f 1.41(2) . 1_555 N
H1a C1a 1.07(10) . 1_555 N
H1b C1b 1.07(9) . 1_555 N
H1c C1c 1.08(10) . 1_555 N
H1d C1d 1.07(11) . 1_555 N
H1e C1e 1.06(11) . 1_555 N
H1f C1f 1.07(10) . 1_555 N
H3a C3a 1.07(2) . 1_555 N
H3b C3b 1.07(2) . 1_555 N
H3c C3c 1.07(2) . 1_555 N
H3d C3d 1.070(17) . 1_555 N
H3e C3e 1.070(13) . 1_555 N
H3f C3f 1.07(2) . 1_555 N
H4a C4a 1.07(3) . 1_555 N
H4b C4b 1.070(18) . 1_555 N
H4c C4c 1.07(2) . 1_555 N
H4d C4d 1.07(3) . 1_555 N
H4e C4e 1.070(16) . 1_555 N
H4f C4f 1.07(2) . 1_555 N
H5a C5a 1.070(12) . 1_555 N
H5b C5b 1.070(16) . 1_555 N
H5c C5c 1.070(9) . 1_555 N
H5d C5d 1.071(17) . 1_555 N
H5e C5e 1.070(8) . 1_555 N
H5f C5f 1.07(2) . 1_555 N
H7a C7a 1.07(2) . 1_555 N
H7b C7b 1.07(2) . 1_555 N
H7c C7c 1.07(2) . 1_555 N
H7d C7d 1.071(18) . 1_555 N
H7e C7e 1.071(13) . 1_555 N
H7f C7f 1.07(2) . 1_555 N
N1a C2a 1.341(14) . 1_555 N
N1a C1a 1.35(9) . 1_555 N
N1b C2b 1.342(15) . 1_555 N
N1b C1b 1.36(7) . 1_555 N
N1b Zn1 2.07(8) . 1_555 N
N1c C2c 1.342(10) . 1_555 N
N1c C1c 1.36(8) . 1_555 N
N1c Zn2 2.00(9) . 1_555 N
N1d C2d 1.34(2) . 1_555 N
N1d C1d 1.35(10) . 1_555 N
N1e C2e 1.341(9) . 1_555 N
N1e C1e 1.35(9) . 1_555 N
N1e Zn3 2.03(8) . 1_555 N
N1f C2f 1.34(2) . 1_555 N
N1f C1f 1.36(8) . 1_555 N
N3a C6a 1.36(2) . 1_555 N
N3a C1a 1.36(9) . 1_555 N
N3a Zn1 2.04(8) . 1_555 N
N3b C1b 1.35(9) . 1_555 N
N3b C6b 1.354(16) . 1_555 N
N3b Zn2 2.05(8) . 1_555 N
N3c C1c 1.35(9) . 1_555 N
N3c C6c 1.36(2) . 1_555 N
N3d C6d 1.35(3) . 1_555 N
N3d C1d 1.35(8) . 1_555 N
N3e C6e 1.354(15) . 1_555 N
N3e C1e 1.36(8) . 1_555 N
N3e Zn2 2.00(9) . 1_555 N
N3f C1f 1.35(9) . 1_555 N
N3f C6f 1.36(3) . 1_555 N
Zn1 N3a 2.04(8) . 1_555 N
Zn1 N1b 2.07(8) . 1_555 N
Zn2 N1c 2.00(9) . 1_555 N
Zn2 N3e 2.00(9) . 1_555 N
Zn2 N3b 2.05(8) . 1_555 N
Zn3 N1e 2.03(8) . 1_555 N



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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a N3a C6a 104(4) 1_555 . 1_555 N
C1a N1a C2a 105(4) 1_555 . 1_555 N
C1b N3b C6b 104(3) 1_555 . 1_555 N
C1b N1b C2b 104(4) 1_555 . 1_555 N
C1c N3c C6c 104(4) 1_555 . 1_555 N
C1c N1c C2c 104(4) 1_555 . 1_555 N
C1d N3d C6d 104(4) 1_555 . 1_555 N
C1d N1d C2d 104(4) 1_555 . 1_555 N
C1e N3e C6e 104(4) 1_555 . 1_555 N
C1e N1e C2e 105(4) 1_555 . 1_555 N
C1f N3f C6f 104(4) 1_555 . 1_555 N
C1f N1f C2f 105(4) 1_555 . 1_555 N
C2a C6a N3a 109.3(9) 1_555 . 1_555 N
C2a C3a C4a 117.4(14) 1_555 . 1_555 N
C2a C3a H3a 119.5(11) 1_555 . 1_555 N
C2a C6a C7a 122.1(18) 1_555 . 1_555 N
C2b C6b N3b 109.3(11) 1_555 . 1_555 N
C2b C3b C4b 117.3(14) 1_555 . 1_555 N
C2b C3b H3b 119.6(12) 1_555 . 1_555 N
C2b C6b C7b 122.1(12) 1_555 . 1_555 N
C2c C6c N3c 109.3(8) 1_555 . 1_555 N
C2c C3c C4c 117.4(14) 1_555 . 1_555 N
C2c C3c H3c 119.6(9) 1_555 . 1_555 N
C2c C6c C7c 122.0(14) 1_555 . 1_555 N
C2d C6d N3d 109.2(11) 1_555 . 1_555 N
C2d C3d C4d 117.4(12) 1_555 . 1_555 N
C2d C3d H3d 119.6(15) 1_555 . 1_555 N
C2d C6d C7d 122.1(16) 1_555 . 1_555 N
C2e C6e N3e 109.3(12) 1_555 . 1_555 N
C2e C3e C4e 117.4(14) 1_555 . 1_555 N
C2e C3e H3e 119.6(7) 1_555 . 1_555 N
C2e C6e C7e 122.1(10) 1_555 . 1_555 N
C2f C6f N3f 109.3(15) 1_555 . 1_555 N
C2f C3f C4f 117.3(14) 1_555 . 1_555 N
C2f C3f H3f 119.7(18) 1_555 . 1_555 N
C2f C6f C7f 122.1(16) 1_555 . 1_555 N
C3a C4a H4a 119.2(15) 1_555 . 1_555 N
C3a C4a C5a 120.5(16) 1_555 . 1_555 N
C3a C2a C6a 122.1(12) 1_555 . 1_555 N
C3b C4b H4b 119.1(16) 1_555 . 1_555 N
C3b C4b C5b 120.6(11) 1_555 . 1_555 N
C3b C2b C6b 122.1(11) 1_555 . 1_555 N
C3c C4c H4c 119.3(16) 1_555 . 1_555 N
C3c C4c C5c 120.4(14) 1_555 . 1_555 N
C3c C2c C6c 122.1(8) 1_555 . 1_555 N
C3d C4d H4d 119.2(13) 1_555 . 1_555 N
C3d C4d C5d 120.5(18) 1_555 . 1_555 N
C3d C2d C6d 122.1(6) 1_555 . 1_555 N
C3e C4e H4e 119.1(10) 1_555 . 1_555 N
C3e C4e C5e 120.5(10) 1_555 . 1_555 N
C3e C2e C6e 122.1(9) 1_555 . 1_555 N
C3f C4f H4f 119.2(16) 1_555 . 1_555 N
C3f C4f C5f 120.6(16) 1_555 . 1_555 N
C3f C2f C6f 122.2(16) 1_555 . 1_555 N
C4a C5a H5a 119.3(14) 1_555 . 1_555 N
C4a C5a C7a 120.5(9) 1_555 . 1_555 N
C4a C3a H3a 123.0(18) 1_555 . 1_555 N
C4b C5b H5b 119.3(19) 1_555 . 1_555 N
C4b C5b C7b 120.5(11) 1_555 . 1_555 N
C4b C3b H3b 123.1(13) 1_555 . 1_555 N
C4c C5c H5c 119.1(17) 1_555 . 1_555 N
C4c C5c C7c 120.5(8) 1_555 . 1_555 N
C4c C3c H3c 123(2) 1_555 . 1_555 N
C4d C5d H5d 119(2) 1_555 . 1_555 N
C4d C5d C7d 120.5(12) 1_555 . 1_555 N
C4d C3d H3d 123.0(16) 1_555 . 1_555 N
C4e C5e H5e 119.2(12) 1_555 . 1_555 N
C4e C5e C7e 120.5(6) 1_555 . 1_555 N
C4e C3e H3e 123.0(11) 1_555 . 1_555 N
C4f C5f H5f 119.3(18) 1_555 . 1_555 N
C4f C5f C7f 120.5(15) 1_555 . 1_555 N
C4f C3f H3f 123.0(19) 1_555 . 1_555 N
C5a C7a C6a 117.4(9) 1_555 . 1_555 N
C5a C7a H7a 119.7(11) 1_555 . 1_555 N
C5a C4a H4a 120.3(16) 1_555 . 1_555 N
C5b C7b C6b 117.4(14) 1_555 . 1_555 N
C5b C7b H7b 119.6(12) 1_555 . 1_555 N
C5b C4b H4b 120.3(13) 1_555 . 1_555 N
C5c C7c C6c 117.5(14) 1_555 . 1_555 N
C5c C7c H7c 119.6(9) 1_555 . 1_555 N
C5c C4c H4c 120.3(9) 1_555 . 1_555 N
C5d C7d C6d 117.5(12) 1_555 . 1_555 N
C5d C7d H7d 119.6(15) 1_555 . 1_555 N
C5d C4d H4d 120.3(12) 1_555 . 1_555 N
C5e C7e C6e 117.4(9) 1_555 . 1_555 N
C5e C7e H7e 119.6(7) 1_555 . 1_555 N
C5e C4e H4e 120.3(7) 1_555 . 1_555 N
C5f C7f C6f 117.4(13) 1_555 . 1_555 N
C5f C7f H7f 119.6(18) 1_555 . 1_555 N
C5f C4f H4f 120.2(17) 1_555 . 1_555 N
C6a C7a H7a 123.0(18) 1_555 . 1_555 N
C6b C7b H7b 122.9(13) 1_555 . 1_555 N
C6c C7c H7c 122.9(16) 1_555 . 1_555 N
C6d C7d H7d 123(2) 1_555 . 1_555 N
C6e C7e H7e 123.0(11) 1_555 . 1_555 N
C6f C7f H7f 123.0(19) 1_555 . 1_555 N
C7a C5a H5a 120.2(17) 1_555 . 1_555 N
C7a C6a N3a 128.6(15) 1_555 . 1_555 N
C7b C5b H5b 120.3(10) 1_555 . 1_555 N
C7b C6b N3b 128.7(15) 1_555 . 1_555 N
C7c C5c H5c 120.4(17) 1_555 . 1_555 N
C7c C6c N3c 128.6(15) 1_555 . 1_555 N
C7d C5d H5d 120.4(15) 1_555 . 1_555 N
C7d C6d N3d 128.7(14) 1_555 . 1_555 N
C7e C5e H5e 120.3(11) 1_555 . 1_555 N
C7e C6e N3e 128.6(10) 1_555 . 1_555 N
C7f C5f H5f 120.3(16) 1_555 . 1_555 N
C7f C6f N3f 128.6(14) 1_555 . 1_555 N
H1a C1a N1a 123(8) 1_555 . 1_555 N
H1a C1a N3a 124(8) 1_555 . 1_555 N
H1b C1b N1b 123(7) 1_555 . 1_555 N
H1b C1b N3b 124(7) 1_555 . 1_555 N
H1c C1c N1c 123(7) 1_555 . 1_555 N
H1c C1c N3c 124(7) 1_555 . 1_555 N
H1d C1d N3d 123(8) 1_555 . 1_555 N
H1d C1d N1d 124(7) 1_555 . 1_555 N
H1e C1e N3e 123(8) 1_555 . 1_555 N
H1e C1e N1e 124(8) 1_555 . 1_555 N
H1f C1f N1f 123(7) 1_555 . 1_555 N
H1f C1f N3f 124(8) 1_555 . 1_555 N
N1a C2a C6a 109.3(16) 1_555 . 1_555 N
N1a C1a N3a 113(6) 1_555 . 1_555 N
N1a C2a C3a 128.6(14) 1_555 . 1_555 N
N1b C2b C6b 109.3(16) 1_555 . 1_555 N
N1b C1b N3b 113(6) 1_555 . 1_555 N
N1b C2b C3b 128.6(15) 1_555 . 1_555 N
N1c Zn2 N3e 109(4) 1_555 . 1_555 N
N1c C2c C6c 109.2(14) 1_555 . 1_555 N
N1c C1c N3c 113(6) 1_555 . 1_555 N
N1c C2c C3c 128.6(16) 1_555 . 1_555 N
N1d C2d C6d 109.3(17) 1_555 . 1_555 N
N1d C1d N3d 113(7) 1_555 . 1_555 N
N1d C2d C3d 128.6(12) 1_555 . 1_555 N
N1e C2e C6e 109.4(10) 1_555 . 1_555 N
N1e C1e N3e 113(6) 1_555 . 1_555 N
N1e C2e C3e 128.5(9) 1_555 . 1_555 N
N1f C2f C6f 109.3(6) 1_555 . 1_555 N
N1f C1f N3f 113(6) 1_555 . 1_555 N
N1f C2f C3f 128.5(14) 1_555 . 1_555 N
N3a Zn1 N1b 112(3) 1_555 . 1_555 N
N3b Zn2 N1c 108(4) 1_555 . 1_555 N
N3b Zn2 N3e 109(4) 1_555 . 1_555 N
Zn1 N1b C1b 111(4) 1_555 . 1_555 N
Zn1 N3a C6a 115(2) 1_555 . 1_555 N
Zn1 N3a C1a 139(4) 1_555 . 1_555 N
Zn1 N1b C2b 145(2) 1_555 . 1_555 N
Zn2 N1c C1c 101(4) 1_555 . 1_555 N
Zn2 N3b C1b 115(4) 1_555 . 1_555 N
Zn2 N3e C1e 125(4) 1_555 . 1_555 N
Zn2 N3e C6e 126(2) 1_555 . 1_555 N
Zn2 N3b C6b 138(3) 1_555 . 1_555 N
Zn2 N1c C2c 146(3) 1_555 . 1_555 N
Zn3 N1e C2e 117(2) 1_555 . 1_555 N
Zn3 N1e C1e 135(4) 1_555 . 1_555 N




# start Validation Reply Form
_vrf_ATOM007_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT201_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT341_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01822 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT780_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: Yes they do. 
;
_vrf_PLAT077_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms .. Please Check
RESPONSE: Partial occupancy of D2 molecules justifies this.
;
_vrf_PLAT242_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
####################################################################### 
# 
# 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_ZIF-7_28p8-bar-D2_146-K_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2101617'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_28.8-bar-D2_146-K
_chemical_formula_sum            'C42 H30 D1.55 N12 Zn3'
_chemical_formula_weight         902.07
_cell_formula_units_Z            2
_cell_length_a                   11.571(3)
_cell_length_b                   14.184(5)
_cell_length_c                   14.249(5)
_cell_angle_alpha                109.37(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                109.86(2)
_cell_volume                     2015.1(13)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_exptl_crystal_density_diffrn    1.487
_symmetry_space_group_name_Hall  '-P 1'
_computing_structure_refinement  'TOPAS Academic'
_refine_ls_number_parameters     92
_refine_ls_goodness_of_fit_all   1.351
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      146
_cell_measurement_temperature    146
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      6
_cell_measurement_reflns_used    3601
_diffrn_reflns_number            3601
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       'off-white powder'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 2 0.463(6) 0.725(5) 0.786(5) 1 1.0(16)
Zn2 Zn 2 0.213(7) 0.273(6) 0.504(5) 1 1.0(13)
Zn3 Zn 2 0.228(6) 0.056(5) 0.806(5) 1 1.0(16)
C1a C 2 0.324(3) 0.886(4) 0.811(3) 1 3.0(8)
H1a H 2 0.229(3) 0.832(4) 0.802(4) 1 3.0(8)
N1a N 2 0.3548(3) 0.9892(11) 0.81631(6) 1 3.0(8)
C2a C 2 0.4806(3) 1.0289(11) 0.82729(6) 1 3.0(8)
C3a C 2 0.5611(3) 1.1317(11) 0.83647(6) 1 3.0(8)
C4a C 2 0.6909(3) 1.1532(11) 0.84726(6) 1 3.0(8)
C5a C 2 0.7359(3) 1.0724(11) 0.84853(6) 1 3.0(8)
C7a C 2 0.6516(3) 0.9693(11) 0.83903(6) 1 3.0(8)
C6a C 2 0.5241(3) 0.9509(11) 0.82851(6) 1 3.0(8)
N3a N 2 0.4255(3) 0.8596(11) 0.81823(6) 1 3.0(8)
H3a H 2 0.5230(3) 1.1904(11) 0.83512(6) 1 3.0(8)
H4a H 2 0.7553(3) 1.2315(11) 0.85449(6) 1 3.0(8)
H5a H 2 0.8349(3) 1.0906(11) 0.85680(6) 1 3.0(8)
H7a H 2 0.6871(3) 0.9090(11) 0.84013(6) 1 3.0(8)
C1b C 2 0.311(3) 0.505(4) 0.642(3) 1 3.0(11)
H1b H 2 0.386(3) 0.521(4) 0.603(4) 1 3.0(11)
N1b N 2 0.30832(3) 0.5810(8) 0.7290(10) 1 3.0(11)
C2b C 2 0.20121(3) 0.5302(8) 0.7524(10) 1 3.0(11)
C3b C 2 0.15200(3) 0.5706(8) 0.8348(10) 1 3.0(11)
C4b C 2 0.03662(3) 0.4998(8) 0.8420(10) 1 3.0(11)
C5b C 2 -0.02539(3) 0.3921(8) 0.7676(10) 1 3.0(11)
C7b C 2 0.02730(3) 0.3541(8) 0.6852(10) 1 3.0(11)
C6b C 2 0.14135(3) 0.4262(8) 0.6806(10) 1 3.0(11)
N3b N 2 0.21024(3) 0.4094(8) 0.6099(10) 1 3.0(11)
H3b H 2 0.20208(3) 0.6526(8) 0.8892(10) 1 3.0(11)
H4b H 2 -0.00367(3) 0.5285(8) 0.9044(10) 1 3.0(11)
H5b H 2 -0.11292(3) 0.3398(8) 0.7746(10) 1 3.0(11)
H7b H 2 -0.02075(3) 0.2724(8) 0.6296(10) 1 3.0(11)
C1c C 2 0.348(3) 0.288(3) 0.373(3) 1 3.0(8)
H1c H 2 0.256(4) 0.274(8) 0.335(4) 1 3.0(8)
N1c N 2 0.3849(4) 0.3164(3) 0.4752(11) 1 3.0(8)
C2c C 2 0.5056(4) 0.3267(3) 0.4912(11) 1 3.0(8)
C3c C 2 0.5886(4) 0.3547(3) 0.5829(11) 1 3.0(8)
C4c C 2 0.7117(4) 0.3598(3) 0.5789(11) 1 3.0(8)
C5c C 2 0.7477(4) 0.3372(3) 0.4845(11) 1 3.0(8)
C7c C 2 0.6611(4) 0.3091(3) 0.3931(11) 1 3.0(8)
C6c C 2 0.5404(4) 0.3048(3) 0.4000(11) 1 3.0(8)
N3c N 2 0.4414(4) 0.2801(3) 0.3242(11) 1 3.0(8)
H3c H 2 0.5573(4) 0.3712(3) 0.6526(11) 1 3.0(8)
H4c H 2 0.7777(4) 0.3811(3) 0.6481(11) 1 3.0(8)
H5c H 2 0.8417(4) 0.3416(3) 0.4833(11) 1 3.0(8)
H7c H 2 0.6898(4) 0.2922(3) 0.3223(11) 1 3.0(8)
C1d C 2 1.009(4) 0.096(4) 0.331(3) 1 3.0(8)
H1d H 2 1.007(5) 0.043(4) 0.370(4) 1 3.0(8)
N1d N 2 1.0709(7) 0.2056(12) 0.3752(5) 1 3.0(8)
C2d C 2 1.0500(7) 0.2399(12) 0.3004(5) 1 3.0(8)
C3d C 2 1.0923(7) 0.3459(12) 0.3047(5) 1 3.0(8)
C4d C 2 1.0568(7) 0.3602(12) 0.2145(5) 1 3.0(8)
C5d C 2 0.9811(7) 0.2692(12) 0.1239(5) 1 3.0(8)
C7d C 2 0.9400(7) 0.1631(12) 0.1225(5) 1 3.0(8)
C6d C 2 0.9769(7) 0.1521(12) 0.2130(5) 1 3.0(8)
N3d N 2 0.9500(7) 0.0599(12) 0.2310(5) 1 3.0(8)
H3d H 2 1.1494(7) 0.4123(12) 0.3749(5) 1 3.0(8)
H4d H 2 1.0878(7) 0.4407(12) 0.2153(5) 1 3.0(8)
H5d H 2 0.9553(7) 0.2820(12) 0.0563(5) 1 3.0(8)
H7d H 2 0.8828(7) 0.0951(12) 0.0533(5) 1 3.0(8)
C1e C 2 0.187(4) 0.168(3) 0.659(3) 1 3.0(8)
H1e H 2 0.148(8) 0.220(6) 0.707(4) 1 3.0(8)
N1e N 2 0.2355(5) 0.1062(7) 0.6903(3) 1 3.0(8)
C2e C 2 0.2728(5) 0.0553(7) 0.6092(3) 1 3.0(8)
C3e C 2 0.3296(5) -0.0187(7) 0.5993(3) 1 3.0(8)
C4e C 2 0.3598(5) -0.0609(7) 0.5050(3) 1 3.0(8)
C5e C 2 0.3328(5) -0.0284(7) 0.4246(3) 1 3.0(8)
C7e C 2 0.2753(5) 0.0466(7) 0.4374(3) 1 3.0(8)
C6e C 2 0.2467(5) 0.0866(7) 0.5315(3) 1 3.0(8)
N3e N 2 0.1920(5) 0.1586(7) 0.5624(3) 1 3.0(8)
H3e H 2 0.3483(5) -0.0409(7) 0.6621(3) 1 3.0(8)
H4e H 2 0.4035(5) -0.1179(7) 0.4950(3) 1 3.0(8)
H5e H 2 0.3566(5) -0.0615(7) 0.3537(3) 1 3.0(8)
H7e H 2 0.2554(5) 0.0704(7) 0.3758(3) 1 3.0(8)
C1f C 2 0.347(4) 0.166(2) 0.007(3) 1 3.0(10)
H1f H 2 0.344(5) 0.087(3) -0.002(4) 1 3.0(10)
N1f N 2 0.4297(9) 0.2591(10) 0.0844(9) 1 3.0(10)
C2f C 2 0.4040(9) 0.3385(10) 0.0681(9) 1 3.0(10)
C3f C 2 0.4609(9) 0.4502(10) 0.1253(9) 1 3.0(10)
C4f C 2 0.4159(9) 0.5169(10) 0.0914(9) 1 3.0(10)
C5f C 2 0.3166(9) 0.4705(10) 0.0025(9) 1 3.0(10)
C6f C 2 0.3082(9) 0.2937(10) -0.0177(9) 1 3.0(10)
C7f C 2 0.2613(9) 0.3570(10) -0.0535(9) 1 3.0(10)
N3f N 2 0.2713(9) 0.1842(10) -0.0575(9) 1 3.0(10)
H3f H 2 0.5357(9) 0.4818(10) 0.1920(9) 1 3.0(10)
H4f H 2 0.4577(9) 0.6031(10) 0.1337(9) 1 3.0(10)
H5f H 2 0.2840(9) 0.5227(10) -0.0218(9) 1 3.0(10)
H7f H 2 0.1863(9) 0.3232(10) -0.1205(9) 1 3.0(10)
D1 D 2 0.802(5) 0.790(5) 0.854(4) 1.55(6) 6.0(12)

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1a H1a 1.07(7) . 1_555 N
C1a N3a 1.35(4) . 1_555 N
C1b H1b 1.08(6) . 1_555 N
C1b N3b 1.35(5) . 1_555 N
C1b N1b 1.36(4) . 1_555 N
C1c H1c 1.07(7) . 1_555 N
C1c N1c 1.36(4) . 1_555 N
C1c N3c 1.36(4) . 1_555 N
C1d H1d 1.07(8) . 1_555 N
C1d N1d 1.35(5) . 1_555 N
C1d N3d 1.36(4) . 1_555 N
C1e H1e 1.08(9) . 1_555 N
C1e N3e 1.35(4) . 1_555 N
C1e N1e 1.35(5) . 1_555 N
C1f H1f 1.07(6) . 1_555 N
C1f N3f 1.35(4) . 1_555 N
C1f N1f 1.36(4) . 1_555 N
C2a N1a 1.342(11) . 1_555 N
C2a C6a 1.366(17) . 1_555 N
C2a C3a 1.39(2) . 1_555 N
C2b N1b 1.342(12) . 1_555 N
C2b C6b 1.366(18) . 1_555 N
C2b C3b 1.392(15) . 1_555 N
C2c N1c 1.342(8) . 1_555 N
C2c C6c 1.367(18) . 1_555 N
C2c C3c 1.391(18) . 1_555 N
C2d N1d 1.343(17) . 1_555 N
C2d C6d 1.365(14) . 1_555 N
C2d C3d 1.39(2) . 1_555 N
C2e N1e 1.342(7) . 1_555 N
C2e C6e 1.366(10) . 1_555 N
C2e C3e 1.394(11) . 1_555 N
C2f N1f 1.341(19) . 1_555 N
C2f C6f 1.366(17) . 1_555 N
C2f C3f 1.392(19) . 1_555 N
C3a H3a 1.071(16) . 1_555 N
C3a C2a 1.39(2) . 1_555 N
C3a C4a 1.409(9) . 1_555 N
C3b H3b 1.070(18) . 1_555 N
C3b C2b 1.392(15) . 1_555 N
C3b C4b 1.409(13) . 1_555 N
C3c H3c 1.071(18) . 1_555 N
C3c C2c 1.391(18) . 1_555 N
C3c C4c 1.409(7) . 1_555 N
C3d H3d 1.070(14) . 1_555 N
C3d C2d 1.39(2) . 1_555 N
C3d C4d 1.410(14) . 1_555 N
C3e H3e 1.068(9) . 1_555 N
C3e C2e 1.394(11) . 1_555 N
C3e C4e 1.410(7) . 1_555 N
C3f H3f 1.070(17) . 1_555 N
C3f C2f 1.392(19) . 1_555 N
C3f C4f 1.410(19) . 1_555 N
C4a H4a 1.07(2) . 1_555 N
C4a C3a 1.409(9) . 1_555 N
C4a C5a 1.415(17) . 1_555 N
C4b H4b 1.070(15) . 1_555 N
C4b C3b 1.409(13) . 1_555 N
C4b C5b 1.415(18) . 1_555 N
C4c H4c 1.069(18) . 1_555 N
C4c C3c 1.409(7) . 1_555 N
C4c C5c 1.415(18) . 1_555 N
C4d H4d 1.07(2) . 1_555 N
C4d C3d 1.410(14) . 1_555 N
C4d C5d 1.415(14) . 1_555 N
C4e H4e 1.070(11) . 1_555 N
C4e C3e 1.410(7) . 1_555 N
C4e C5e 1.414(10) . 1_555 N
C4f H4f 1.070(19) . 1_555 N
C4f C3f 1.410(19) . 1_555 N
C4f C5f 1.415(17) . 1_555 N
C5a H5a 1.070(10) . 1_555 N
C5a C7a 1.41(2) . 1_555 N
C5a C4a 1.415(17) . 1_555 N
C5b H5b 1.070(13) . 1_555 N
C5b C7b 1.409(15) . 1_555 N
C5b C4b 1.415(18) . 1_555 N
C5c H5c 1.070(7) . 1_555 N
C5c C7c 1.409(18) . 1_555 N
C5c C4c 1.415(18) . 1_555 N
C5d H5d 1.070(14) . 1_555 N
C5d C7d 1.41(2) . 1_555 N
C5d C4d 1.415(14) . 1_555 N
C5e H5e 1.070(7) . 1_555 N
C5e C7e 1.409(11) . 1_555 N
C5e C4e 1.414(10) . 1_555 N
C5f H5f 1.070(19) . 1_555 N
C5f C7f 1.409(19) . 1_555 N
C5f C4f 1.415(17) . 1_555 N
C6a N3a 1.356(18) . 1_555 N
C6a C2a 1.366(17) . 1_555 N
C6a C7a 1.391(9) . 1_555 N
C6b N3b 1.355(13) . 1_555 N
C6b C2b 1.366(18) . 1_555 N
C6b C7b 1.392(13) . 1_555 N
C6c N3c 1.354(16) . 1_555 N
C6c C2c 1.367(18) . 1_555 N
C6c C7c 1.392(7) . 1_555 N
C6d N3d 1.35(2) . 1_555 N
C6d C2d 1.365(14) . 1_555 N
C6d C7d 1.393(14) . 1_555 N
C6e N3e 1.354(11) . 1_555 N
C6e C2e 1.366(10) . 1_555 N
C6e C7e 1.393(7) . 1_555 N
C6f N3f 1.35(2) . 1_555 N
C6f C2f 1.366(17) . 1_555 N
C6f C7f 1.393(19) . 1_555 N
C7a H7a 1.071(17) . 1_555 N
C7a C6a 1.391(9) . 1_555 N
C7a C5a 1.41(2) . 1_555 N
C7b H7b 1.070(18) . 1_555 N
C7b C6b 1.392(13) . 1_555 N
C7b C5b 1.409(15) . 1_555 N
C7c H7c 1.070(18) . 1_555 N
C7c C6c 1.392(7) . 1_555 N
C7c C5c 1.409(18) . 1_555 N
C7d H7d 1.071(14) . 1_555 N
C7d C6d 1.393(14) . 1_555 N
C7d C5d 1.41(2) . 1_555 N
C7e H7e 1.071(10) . 1_555 N
C7e C6e 1.393(7) . 1_555 N
C7e C5e 1.409(11) . 1_555 N
C7f H7f 1.070(17) . 1_555 N
C7f C6f 1.393(19) . 1_555 N
C7f C5f 1.409(19) . 1_555 N
H1a C1a 1.07(7) . 1_555 N
H1b C1b 1.08(6) . 1_555 N
H1c C1c 1.07(7) . 1_555 N
H1d C1d 1.07(8) . 1_555 N
H1e C1e 1.08(9) . 1_555 N
H1f C1f 1.07(6) . 1_555 N
H3a C3a 1.071(16) . 1_555 N
H3b C3b 1.070(18) . 1_555 N
H3c C3c 1.071(18) . 1_555 N
H3d C3d 1.070(14) . 1_555 N
H3e C3e 1.068(9) . 1_555 N
H3f C3f 1.070(17) . 1_555 N
H4a C4a 1.07(2) . 1_555 N
H4b C4b 1.070(15) . 1_555 N
H4c C4c 1.069(18) . 1_555 N
H4d C4d 1.07(2) . 1_555 N
H4e C4e 1.070(11) . 1_555 N
H4f C4f 1.070(19) . 1_555 N
H5a C5a 1.070(10) . 1_555 N
H5b C5b 1.070(13) . 1_555 N
H5c C5c 1.070(7) . 1_555 N
H5d C5d 1.070(14) . 1_555 N
H5e C5e 1.070(7) . 1_555 N
H5f C5f 1.070(19) . 1_555 N
H7a C7a 1.071(17) . 1_555 N
H7b C7b 1.070(18) . 1_555 N
H7c C7c 1.070(18) . 1_555 N
H7d C7d 1.071(14) . 1_555 N
H7e C7e 1.071(10) . 1_555 N
H7f C7f 1.070(17) . 1_555 N
N1b C2b 1.342(12) . 1_555 N
N1b C1b 1.36(4) . 1_555 N
N1b Zn1 2.04(7) . 1_555 N
N1c C2c 1.342(8) . 1_555 N
N1c C1c 1.36(4) . 1_555 N
N1c Zn2 2.00(8) . 1_555 N
N1d C2d 1.343(17) . 1_555 N
N1d C1d 1.35(5) . 1_555 N
N1e C2e 1.342(7) . 1_555 N
N1e C1e 1.35(5) . 1_555 N
N1e Zn3 2.00(7) . 1_555 N
N1f C2f 1.341(19) . 1_555 N
N1f C1f 1.36(4) . 1_555 N
N3a C1a 1.35(4) . 1_555 N
N3a C6a 1.356(18) . 1_555 N
N3a Zn1 2.02(7) . 1_555 N
N3b C1b 1.35(5) . 1_555 N
N3b C6b 1.355(13) . 1_555 N
N3b Zn2 2.03(8) . 1_555 N
N3c C6c 1.354(16) . 1_555 N
N3c C1c 1.36(4) . 1_555 N
N3d C6d 1.35(2) . 1_555 N
N3d C1d 1.36(4) . 1_555 N
N3e C1e 1.35(4) . 1_555 N
N3e C6e 1.354(11) . 1_555 N
N3e Zn2 2.01(8) . 1_555 N
N3f C1f 1.35(4) . 1_555 N
N3f C6f 1.35(2) . 1_555 N
Zn1 N3a 2.02(7) . 1_555 N
Zn1 N1b 2.04(7) . 1_555 N
Zn2 N1c 2.00(8) . 1_555 N
Zn2 N3e 2.01(8) . 1_555 N
Zn2 N3b 2.03(8) . 1_555 N
Zn3 N1e 2.00(7) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a N3a C6a 104(3) 1_555 . 1_555 N
C1a N1a C2a 104.5(19) 1_555 . 1_555 N
C1b N3b C6b 104.0(17) 1_555 . 1_555 N
C1b N1b C2b 104(2) 1_555 . 1_555 N
C1c N3c C6c 104.1(19) 1_555 . 1_555 N
C1c N1c C2c 104.8(19) 1_555 . 1_555 N
C1d N3d C6d 104(3) 1_555 . 1_555 N
C1d N1d C2d 105(2) 1_555 . 1_555 N
C1e N3e C6e 104(2) 1_555 . 1_555 N
C1e N1e C2e 104.1(18) 1_555 . 1_555 N
C1f N3f C6f 104.0(19) 1_555 . 1_555 N
C1f N1f C2f 104.6(19) 1_555 . 1_555 N
C2a C6a N3a 109.3(7) 1_555 . 1_555 N
C2a C3a C4a 117.4(11) 1_555 . 1_555 N
C2a C3a H3a 119.6(9) 1_555 . 1_555 N
C2a C6a C7a 122.1(13) 1_555 . 1_555 N
C2b C6b N3b 109.3(9) 1_555 . 1_555 N
C2b C3b C4b 117.4(6) 1_555 . 1_555 N
C2b C3b H3b 119.6(10) 1_555 . 1_555 N
C2b C6b C7b 122.1(7) 1_555 . 1_555 N
C2c C6c N3c 109.3(7) 1_555 . 1_555 N
C2c C3c C4c 117.5(11) 1_555 . 1_555 N
C2c C3c H3c 119.6(7) 1_555 . 1_555 N
C2c C6c C7c 122.1(7) 1_555 . 1_555 N
C2d C6d N3d 109.4(9) 1_555 . 1_555 N
C2d C3d C4d 117.4(10) 1_555 . 1_555 N
C2d C3d H3d 119.6(12) 1_555 . 1_555 N
C2d C6d C7d 122.0(15) 1_555 . 1_555 N
C2e C6e N3e 109.3(5) 1_555 . 1_555 N
C2e C3e C4e 117.3(6) 1_555 . 1_555 N
C2e C3e H3e 119.6(6) 1_555 . 1_555 N
C2e C6e C7e 122.1(10) 1_555 . 1_555 N
C2f C6f N3f 109.4(12) 1_555 . 1_555 N
C2f C3f C4f 117.4(11) 1_555 . 1_555 N
C2f C3f H3f 119.6(7) 1_555 . 1_555 N
C2f C6f C7f 122.1(13) 1_555 . 1_555 N
C3a C4a H4a 119.2(12) 1_555 . 1_555 N
C3a C4a C5a 120.5(12) 1_555 . 1_555 N
C3a C2a C6a 122.1(11) 1_555 . 1_555 N
C3b C4b H4b 119.2(13) 1_555 . 1_555 N
C3b C4b C5b 120.5(9) 1_555 . 1_555 N
C3b C2b C6b 122.1(6) 1_555 . 1_555 N
C3c C4c H4c 119.2(12) 1_555 . 1_555 N
C3c C4c C5c 120.4(14) 1_555 . 1_555 N
C3c C2c C6c 122.1(9) 1_555 . 1_555 N
C3d C4d H4d 119.2(10) 1_555 . 1_555 N
C3d C4d C5d 120.4(11) 1_555 . 1_555 N
C3d C2d C6d 122.2(10) 1_555 . 1_555 N
C3e C4e H4e 119.1(7) 1_555 . 1_555 N
C3e C4e C5e 121(2) 1_555 . 1_555 N
C3e C2e C6e 122.1(5) 1_555 . 1_555 N
C3f C4f H4f 119.2(13) 1_555 . 1_555 N
C3f C4f C5f 120.5(12) 1_555 . 1_555 N
C3f C2f C6f 122.1(12) 1_555 . 1_555 N
C4a C5a H5a 119.2(15) 1_555 . 1_555 N
C4a C5a C7a 120.5(7) 1_555 . 1_555 N
C4a C3a H3a 123.0(14) 1_555 . 1_555 N
C4b C5b H5b 119.2(14) 1_555 . 1_555 N
C4b C5b C7b 120.5(8) 1_555 . 1_555 N
C4b C3b H3b 123.0(11) 1_555 . 1_555 N
C4c C5c H5c 119.1(16) 1_555 . 1_555 N
C4c C5c C7c 120.6(6) 1_555 . 1_555 N
C4c C3c H3c 123.0(15) 1_555 . 1_555 N
C4d C5d H5d 119.1(13) 1_555 . 1_555 N
C4d C5d C7d 120.6(10) 1_555 . 1_555 N
C4d C3d H3d 123.0(11) 1_555 . 1_555 N
C4e C5e H5e 119.2(8) 1_555 . 1_555 N
C4e C5e C7e 120.6(5) 1_555 . 1_555 N
C4e C3e H3e 123.1(8) 1_555 . 1_555 N
C4f C5f H5f 119.2(11) 1_555 . 1_555 N
C4f C5f C7f 120.5(12) 1_555 . 1_555 N
C4f C3f H3f 123.0(12) 1_555 . 1_555 N
C5a C7a C6a 117.5(11) 1_555 . 1_555 N
C5a C7a H7a 119.6(9) 1_555 . 1_555 N
C5a C4a H4a 120.3(8) 1_555 . 1_555 N
C5b C7b C6b 117.5(11) 1_555 . 1_555 N
C5b C7b H7b 119.6(10) 1_555 . 1_555 N
C5b C4b H4b 120.3(7) 1_555 . 1_555 N
C5c C7c C6c 117.4(11) 1_555 . 1_555 N
C5c C7c H7c 119.6(14) 1_555 . 1_555 N
C5c C4c H4c 120.3(10) 1_555 . 1_555 N
C5d C7d C6d 117.4(10) 1_555 . 1_555 N
C5d C7d H7d 119.6(12) 1_555 . 1_555 N
C5d C4d H4d 120.4(10) 1_555 . 1_555 N
C5e C7e C6e 117.4(11) 1_555 . 1_555 N
C5e C7e H7e 119.7(6) 1_555 . 1_555 N
C5e C4e H4e 120.4(5) 1_555 . 1_555 N
C5f C7f C6f 117.4(11) 1_555 . 1_555 N
C5f C7f H7f 119.6(14) 1_555 . 1_555 N
C5f C4f H4f 120.3(14) 1_555 . 1_555 N
C6a C7a H7a 122.9(14) 1_555 . 1_555 N
C6b C7b H7b 123(5) 1_555 . 1_555 N
C6c C7c H7c 123.0(12) 1_555 . 1_555 N
C6d C7d H7d 123.0(17) 1_555 . 1_555 N
C6e C7e H7e 122.9(8) 1_555 . 1_555 N
C6f C7f H7f 123.0(15) 1_555 . 1_555 N
C7a C5a H5a 120.3(13) 1_555 . 1_555 N
C7a C6a N3a 128.6(12) 1_555 . 1_555 N
C7b C5b H5b 120.3(13) 1_555 . 1_555 N
C7b C6b N3b 128.7(12) 1_555 . 1_555 N
C7c C5c H5c 120.3(13) 1_555 . 1_555 N
C7c C6c N3c 128.6(7) 1_555 . 1_555 N
C7d C5d H5d 120.3(12) 1_555 . 1_555 N
C7d C6d N3d 128.6(11) 1_555 . 1_555 N
C7e C5e H5e 120.3(7) 1_555 . 1_555 N
C7e C6e N3e 128.6(12) 1_555 . 1_555 N
C7f C5f H5f 120.3(14) 1_555 . 1_555 N
C7f C6f N3f 128.6(11) 1_555 . 1_555 N
H1a C1a N1a 123(5) 1_555 . 1_555 N
H1a C1a N3a 124(5) 1_555 . 1_555 N
H1b C1b N1b 123(5) 1_555 . 1_555 N
H1b C1b N3b 124(4) 1_555 . 1_555 N
H1c C1c N3c 124(5) 1_555 . 1_555 N
H1c C1c N1c 124(4) 1_555 . 1_555 N
H1d C1d N3d 123(5) 1_555 . 1_555 N
H1d C1d N1d 124(4) 1_555 . 1_555 N
H1e C1e N1e 123(5) 1_555 . 1_555 N
H1e C1e N3e 123(5) 1_555 . 1_555 N
H1f C1f N1f 123.0(17) 1_555 . 1_555 N
H1f C1f N3f 124(5) 1_555 . 1_555 N
N1a C2a C6a 109.3(12) 1_555 . 1_555 N
N1a C1a N3a 113(3) 1_555 . 1_555 N
N1a C2a C3a 128.6(11) 1_555 . 1_555 N
N1b C2b C6b 109.3(10) 1_555 . 1_555 N
N1b C1b N3b 113(3) 1_555 . 1_555 N
N1b C2b C3b 128.6(12) 1_555 . 1_555 N
N1c Zn2 N3e 108(4) 1_555 . 1_555 N
N1c C2c C6c 109.3(11) 1_555 . 1_555 N
N1c C1c N3c 113(3) 1_555 . 1_555 N
N1c C2c C3c 128.6(12) 1_555 . 1_555 N
N1d C2d C6d 109.3(14) 1_555 . 1_555 N
N1d C1d N3d 113(4) 1_555 . 1_555 N
N1d C2d C3d 128.6(9) 1_555 . 1_555 N
N1e C2e C6e 109.4(7) 1_555 . 1_555 N
N1e C1e N3e 114(3) 1_555 . 1_555 N
N1e C2e C3e 128.5(6) 1_555 . 1_555 N
N1f C2f C6f 109.3(12) 1_555 . 1_555 N
N1f C1f N3f 113(3) 1_555 . 1_555 N
N1f C2f C3f 128.6(11) 1_555 . 1_555 N
N3a Zn1 N1b 115(3) 1_555 . 1_555 N
N3b Zn2 N1c 106(4) 1_555 . 1_555 N
N3b Zn2 N3e 110(3) 1_555 . 1_555 N
Zn1 N1b C1b 115(3) 1_555 . 1_555 N
Zn1 N3a C6a 115(2) 1_555 . 1_555 N
Zn1 N3a C1a 139(3) 1_555 . 1_555 N
Zn1 N1b C2b 141(2) 1_555 . 1_555 N
Zn2 N1c C1c 98(3) 1_555 . 1_555 N
Zn2 N3b C1b 120(3) 1_555 . 1_555 N
Zn2 N3e C6e 120.5(7) 1_555 . 1_555 N
Zn2 N3e C1e 128(3) 1_555 . 1_555 N
Zn2 N3b C6b 133(3) 1_555 . 1_555 N
Zn2 N1c C2c 152(2) 1_555 . 1_555 N
Zn3 N1e C2e 119(2) 1_555 . 1_555 N
Zn3 N1e C1e 135(3) 1_555 . 1_555 N


# start Validation Reply Form
_vrf_ATOM007_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT075_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Occupancy 1.550 Greater Than 1.0 for ...... D1
RESPONSE: superatom approach justifies double occupancy for D2 molecules
;
_vrf_PLAT201_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT780_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: Yes they do.
;
_vrf_PLAT077_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms .. Please Check
RESPONSE: Partial occupancy of D2 molecules justifies this.
;
_vrf_PLAT242_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT341_ZIF-7_28.8-bar-D2_146-K 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01478 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
####################################################################### 
# 
# 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_ZIF-7_31p0-bar-D2_99-K
_database_code_depnum_ccdc_archive 'CCDC 2101619'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;NIST Center for Neutron Research
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_chemical_name_mineral           ZIF-7_31.0-bar-D2_99-K
_chemical_formula_sum            'C42 H30 D10.82 N12 Zn3'
_chemical_formula_weight         920.70
_cell_formula_units_Z            4
_cell_length_a                   13.694(8)
_cell_length_b                   19.565(12)
_cell_length_c                   16.955(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 105.86(5)
_cell_angle_gamma                90.0
_cell_volume                     4370(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_exptl_crystal_density_diffrn    1.399
_symmetry_space_group_name_Hall  '-P 2yn'
_computing_structure_refinement  'TOPAS Academic'
_refine_ls_number_parameters     110
_refine_ls_goodness_of_fit_all   1.542
_refine_ls_matrix_type           full
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     2.0772
_diffrn_measurement_device_type  'BT1 NCNR'

_diffrn_ambient_temperature      99
_cell_measurement_temperature    99
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      160
_cell_measurement_theta_min      6
_cell_measurement_reflns_used    3905
_diffrn_reflns_number            3905
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       'off-white powder'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 4 0.604(10) 0.666(7) -0.113(9) 1 1(3)
Zn2 Zn 4 0.426(10) 0.645(5) 0.170(6) 1 1(3)
Zn3 Zn 4 0.525(10) 0.725(5) 0.519(6) 1 1(3)
C1a C 4 0.806(9) 0.735(7) -0.039(8) 1 1
H1a H 4 0.788(19) 0.763(12) 0.010(15) 1 1
N1a N 4 0.9018(13) 0.7177(2) -0.038523(5) 1 1
C2a C 4 0.8912(13) 0.6841(2) -0.109357(5) 1 1
C3a C 4 0.9662(13) 0.6551(2) -0.140016(5) 1 1
C4a C 4 0.9348(13) 0.6223(2) -0.216790(5) 1 1
C5a C 4 0.8307(13) 0.6195(2) -0.260110(5) 1 1
C7a C 4 0.7569(13) 0.6494(2) -0.227123(5) 1 1
C6a C 4 0.7907(13) 0.6814(2) -0.151172(5) 1 1
N3a N 4 0.7355(13) 0.7135(2) -0.107073(5) 1 1
H3a H 4 1.0440(13) 0.6585(2) -0.105180(5) 1 1
H4a H 4 0.9906(13) 0.5995(2) -0.242024(5) 1 1
H5a H 4 0.8085(13) 0.5943(2) -0.318313(5) 1 1
H7a H 4 0.6785(13) 0.6468(2) -0.260636(5) 1 1
C1b C 4 0.516(11) 0.659(5) 0.034(10) 1 3
H1b H 4 0.50(2) 0.606(12) 0.022(18) 1 3
N1b N 4 0.5408(3) 0.7020(6) -0.0207(7) 1 3
C2b C 4 0.5510(3) 0.7633(6) 0.0163(7) 1 3
C3b C 4 0.5761(3) 0.8257(6) -0.0125(7) 1 3
C4b C 4 0.5820(3) 0.8830(6) 0.0388(7) 1 3
C5b C 4 0.5629(3) 0.8765(6) 0.1164(7) 1 3
C7b C 4 0.5377(3) 0.8124(6) 0.1435(7) 1 3
C6b C 4 0.5326(3) 0.7569(6) 0.0911(7) 1 3
N3b N 4 0.5102(3) 0.6909(6) 0.1029(7) 1 3
H3b H 4 0.5899(3) 0.8283(6) -0.0716(7) 1 3
H4b H 4 0.6011(3) 0.9317(6) 0.0185(7) 1 3
H5b H 4 0.5678(3) 0.9207(6) 0.1543(7) 1 3
H7b H 4 0.5234(3) 0.8083(6) 0.2023(7) 1 3
C1c C 4 0.419(11) 0.484(8) 0.152(8) 1 1
H1c H 4 0.470(17) 0.470(13) 0.210(13) 1 1
N1c N 4 0.41017(12) 0.5485(9) 0.1223(4) 1 1
C2c C 4 0.33922(12) 0.5441(9) 0.0501(4) 1 1
C3c C 4 0.30070(12) 0.5958(9) -0.0062(4) 1 1
C4c C 4 0.22577(12) 0.5776(9) -0.0782(4) 1 1
C5c C 4 0.19197(12) 0.5091(9) -0.0916(4) 1 1
C7c C 4 0.23274(12) 0.4582(9) -0.0332(4) 1 1
C6c C 4 0.30660(12) 0.4780(9) 0.0372(4) 1 1
N3c N 4 0.35685(12) 0.4391(9) 0.1016(4) 1 1
H3c H 4 0.32845(12) 0.6469(9) 0.0064(4) 1 1
H4c H 4 0.19464(12) 0.6162(9) -0.1227(4) 1 1
H5c H 4 0.13499(12) 0.4965(9) -0.1467(4) 1 1
H7c H 4 0.20639(12) 0.4066(9) -0.0442(4) 1 1
C1d C 4 0.448(8) 0.653(6) 0.367(9) 1 1
H1d H 4 0.373(13) 0.669(12) 0.363(14) 1 1
N1d N 4 0.4812(5) 0.63952(18) 0.2997(9) 1 1
C2d C 4 0.5785(5) 0.62065(18) 0.3303(9) 1 1
C3d C 4 0.6483(5) 0.60150(18) 0.2882(9) 1 1
C4d C 4 0.7467(5) 0.58381(18) 0.3353(9) 1 1
C5d C 4 0.7721(5) 0.58575(18) 0.4220(9) 1 1
C7d C 4 0.6994(5) 0.60539(18) 0.4625(9) 1 1
C6d C 4 0.6030(5) 0.62252(18) 0.4140(9) 1 1
N3d N 4 0.5209(5) 0.64279(18) 0.4379(9) 1 1
H3d H 4 0.6258(5) 0.60076(18) 0.2226(9) 1 1
H4d H 4 0.8021(5) 0.56887(18) 0.3048(9) 1 1
H5d H 4 0.8473(5) 0.57210(18) 0.4565(9) 1 1
H7d H 4 0.7198(5) 0.60660(18) 0.5281(9) 1 1
C1e C 4 0.738(12) 0.771(8) 0.571(9) 1 3
H1e H 4 0.773(17) 0.725(14) 0.557(19) 1 3
N1e N 4 0.6430(13) 0.7907(3) 0.5296(6) 1 3
C2e C 4 0.6279(13) 0.8490(3) 0.5664(6) 1 3
C3e C 4 0.5426(13) 0.8909(3) 0.5482(6) 1 3
C4e C 4 0.5462(13) 0.9499(3) 0.5967(6) 1 3
C5e C 4 0.6338(13) 0.9649(3) 0.6611(6) 1 3
C7e C 4 0.7188(13) 0.9212(3) 0.6777(6) 1 3
C6e C 4 0.7125(13) 0.8635(3) 0.6286(6) 1 3
N3e N 4 0.7831(13) 0.8142(3) 0.6322(6) 1 3
H3e H 4 0.4780(13) 0.8776(3) 0.4989(6) 1 3
H4e H 4 0.4818(13) 0.9832(3) 0.5842(6) 1 3
H5e H 4 0.6348(13) 1.0100(3) 0.6971(6) 1 3
H7e H 4 0.7844(13) 0.9333(3) 0.7266(6) 1 3
C1f C 4 0.562(9) 0.727(5) 0.714(7) 1 1
H1f H 4 0.620(17) 0.765(11) 0.728(14) 1 1
N1f N 4 0.5243(5) 0.6966(4) 0.7712(8) 1 1
C2f C 4 0.4548(5) 0.6523(4) 0.7289(8) 1 1
C3f C 4 0.3930(5) 0.6080(4) 0.7580(8) 1 1
C4f C 4 0.3256(5) 0.5662(4) 0.7002(8) 1 1
C5f C 4 0.3219(5) 0.5699(4) 0.6161(8) 1 1
C6f C 4 0.4512(5) 0.6558(4) 0.6477(8) 1 1
C7f C 4 0.3856(5) 0.6154(4) 0.5889(8) 1 1
N3f N 4 0.5191(5) 0.7029(4) 0.6372(8) 1 1
H3f H 4 0.3983(5) 0.6069(4) 0.8221(8) 1 1
H4f H 4 0.2771(5) 0.5317(4) 0.7207(8) 1 1
H5f H 4 0.2701(5) 0.5377(4) 0.5733(8) 1 1
H7f H 4 0.3819(5) 0.6176(4) 0.5251(8) 1 1
D1 D 4 0.506(3) 0.473(2) 0.345(3) 2.00(8) 2
D2 D 4 0.164(4) -0.0002(36) 0.630(4) 2.00(8) 8
D3 D 4 0.081(5) 0.295(3) 0.799(3) 1.62(9) 2
D4 D 4 0.815(4) 0.165(3) 0.361(4) 1.55(10) 2
D5 D 4 0.373(4) 1.097(3) 0.203(3) 1.65(8) 2
D6 D 4 0.815(3) 0.977(2) 0.876(3) 2.00(8) 2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1a H1a 1.1(3) . 1_555 N
C1a N1a 1.35(13) . 1_555 N
C1a N3a 1.35(14) . 1_555 N
C1b H1b 1.1(3) . 1_555 N
C1b N3b 1.35(15) . 1_555 N
C1b N1b 1.36(14) . 1_555 N
C1c H1c 1.1(3) . 1_555 N
C1c N1c 1.35(15) . 1_555 N
C1c N3c 1.35(16) . 1_555 N
C1d H1d 1.1(2) . 1_555 N
C1d N3d 1.35(14) . 1_555 N
C1d N1d 1.37(14) . 1_555 N
C1e H1e 1.1(3) . 1_555 N
C1e N3e 1.35(14) . 1_555 N
C1e N1e 1.35(17) . 1_555 N
C1f H1f 1.1(3) . 1_555 N
C1f N1f 1.35(12) . 1_555 N
C1f N3f 1.36(12) . 1_555 N
C2a N1a 1.342(4) . 1_555 N
C2a C6a 1.37(2) . 1_555 N
C2a C3a 1.39(2) . 1_555 N
C2b N1b 1.343(17) . 1_555 N
C2b C6b 1.365(15) . 1_555 N
C2b C3b 1.392(16) . 1_555 N
C2c N1c 1.342(8) . 1_555 N
C2c C6c 1.37(2) . 1_555 N
C2c C3c 1.392(19) . 1_555 N
C2d N1d 1.343(13) . 1_555 N
C2d C6d 1.37(2) . 1_555 N
C2d C3d 1.392(14) . 1_555 N
C2e N1e 1.343(12) . 1_555 N
C2e C6e 1.366(19) . 1_555 N
C2e C3e 1.39(2) . 1_555 N
C2f N1f 1.341(13) . 1_555 N
C2f C6f 1.366(18) . 1_555 N
C2f C3f 1.393(12) . 1_555 N
C3a H3a 1.07(2) . 1_555 N
C3a C2a 1.39(2) . 1_555 N
C3a C4a 1.409(3) . 1_555 N
C3b H3b 1.071(15) . 1_555 N
C3b C2b 1.392(16) . 1_555 N
C3b C4b 1.408(16) . 1_555 N
C3c H3c 1.07(2) . 1_555 N
C3c C2c 1.392(19) . 1_555 N
C3c C4c 1.409(10) . 1_555 N
C3d H3d 1.07(2) . 1_555 N
C3d C2d 1.392(14) . 1_555 N
C3d C4d 1.409(15) . 1_555 N
C3e H3e 1.070(19) . 1_555 N
C3e C2e 1.39(2) . 1_555 N
C3e C4e 1.410(11) . 1_555 N
C3f H3f 1.070(18) . 1_555 N
C3f C2f 1.393(12) . 1_555 N
C3f C4f 1.410(15) . 1_555 N
C4a H4a 1.07(2) . 1_555 N
C4a C3a 1.409(3) . 1_555 N
C4a C5a 1.42(2) . 1_555 N
C4b H4b 1.070(16) . 1_555 N
C4b C3b 1.408(16) . 1_555 N
C4b C5b 1.416(15) . 1_555 N
C4c H4c 1.070(19) . 1_555 N
C4c C3c 1.409(10) . 1_555 N
C4c C5c 1.42(2) . 1_555 N
C4d H4d 1.069(14) . 1_555 N
C4d C3d 1.409(15) . 1_555 N
C4d C5d 1.42(2) . 1_555 N
C4e H4e 1.07(2) . 1_555 N
C4e C3e 1.410(11) . 1_555 N
C4e C5e 1.415(19) . 1_555 N
C4f H4f 1.069(12) . 1_555 N
C4f C3f 1.410(15) . 1_555 N
C4f C5f 1.415(18) . 1_555 N
C5a H5a 1.070(3) . 1_555 N
C5a C7a 1.41(2) . 1_555 N
C5a C4a 1.42(2) . 1_555 N
C5b H5b 1.069(16) . 1_555 N
C5b C7b 1.411(16) . 1_555 N
C5b C4b 1.416(15) . 1_555 N
C5c H5c 1.070(10) . 1_555 N
C5c C7c 1.408(19) . 1_555 N
C5c C4c 1.42(2) . 1_555 N
C5d H5d 1.070(14) . 1_555 N
C5d C7d 1.409(14) . 1_555 N
C5d C4d 1.42(2) . 1_555 N
C5e H5e 1.071(11) . 1_555 N
C5e C7e 1.41(2) . 1_555 N
C5e C4e 1.415(19) . 1_555 N
C5f H5f 1.070(15) . 1_555 N
C5f C7f 1.409(12) . 1_555 N
C5f C4f 1.415(18) . 1_555 N
C6a N3a 1.354(18) . 1_555 N
C6a C2a 1.37(2) . 1_555 N
C6a C7a 1.392(3) . 1_555 N
C6b N3b 1.355(16) . 1_555 N
C6b C2b 1.365(15) . 1_555 N
C6b C7b 1.393(16) . 1_555 N
C6c N3c 1.354(16) . 1_555 N
C6c C2c 1.37(2) . 1_555 N
C6c C7c 1.392(10) . 1_555 N
C6d N3d 1.354(12) . 1_555 N
C6d C2d 1.37(2) . 1_555 N
C6d C7d 1.392(15) . 1_555 N
C6e N3e 1.355(19) . 1_555 N
C6e C2e 1.366(19) . 1_555 N
C6e C7e 1.391(11) . 1_555 N
C6f N3f 1.355(11) . 1_555 N
C6f C2f 1.366(18) . 1_555 N
C6f C7f 1.392(15) . 1_555 N
C7a H7a 1.07(2) . 1_555 N
C7a C6a 1.392(3) . 1_555 N
C7a C5a 1.41(2) . 1_555 N
C7b H7b 1.070(15) . 1_555 N
C7b C6b 1.393(16) . 1_555 N
C7b C5b 1.411(16) . 1_555 N
C7c H7c 1.07(2) . 1_555 N
C7c C6c 1.392(10) . 1_555 N
C7c C5c 1.408(19) . 1_555 N
C7d H7d 1.07(2) . 1_555 N
C7d C6d 1.392(15) . 1_555 N
C7d C5d 1.409(14) . 1_555 N
C7e H7e 1.069(19) . 1_555 N
C7e C6e 1.391(11) . 1_555 N
C7e C5e 1.41(2) . 1_555 N
C7f H7f 1.070(18) . 1_555 N
C7f C6f 1.392(15) . 1_555 N
C7f C5f 1.409(12) . 1_555 N
H1a C1a 1.1(3) . 1_555 N
H1b C1b 1.1(3) . 1_555 N
H1c C1c 1.1(3) . 1_555 N
H1d C1d 1.1(2) . 1_555 N
H1e C1e 1.1(3) . 1_555 N
H1f C1f 1.1(3) . 1_555 N
H3a C3a 1.07(2) . 1_555 N
H3b C3b 1.071(15) . 1_555 N
H3c C3c 1.07(2) . 1_555 N
H3d C3d 1.07(2) . 1_555 N
H3e C3e 1.070(19) . 1_555 N
H3f C3f 1.070(18) . 1_555 N
H4a C4a 1.07(2) . 1_555 N
H4b C4b 1.070(16) . 1_555 N
H4c C4c 1.070(19) . 1_555 N
H4d C4d 1.069(14) . 1_555 N
H4e C4e 1.07(2) . 1_555 N
H4f C4f 1.069(12) . 1_555 N
H5a C5a 1.070(3) . 1_555 N
H5b C5b 1.069(16) . 1_555 N
H5c C5c 1.070(10) . 1_555 N
H5d C5d 1.070(14) . 1_555 N
H5e C5e 1.071(11) . 1_555 N
H5f C5f 1.070(15) . 1_555 N
H7a C7a 1.07(2) . 1_555 N
H7b C7b 1.070(15) . 1_555 N
H7c C7c 1.07(2) . 1_555 N
H7d C7d 1.07(2) . 1_555 N
H7e C7e 1.069(19) . 1_555 N
H7f C7f 1.070(18) . 1_555 N
N1a C2a 1.342(4) . 1_555 N
N1a C1a 1.35(13) . 1_555 N
N1b C2b 1.343(17) . 1_555 N
N1b C1b 1.36(14) . 1_555 N
N1b Zn1 2.11(14) . 1_555 N
N1c C2c 1.342(8) . 1_555 N
N1c C1c 1.35(15) . 1_555 N
N1c Zn2 2.04(10) . 1_555 N
N1d C2d 1.343(13) . 1_555 N
N1d C1d 1.37(14) . 1_555 N
N1d Zn2 2.12(10) . 1_555 N
N1e C2e 1.343(12) . 1_555 N
N1e C1e 1.35(17) . 1_555 N
N1e Zn3 2.03(12) . 1_555 N
N1f C2f 1.341(13) . 1_555 N
N1f C1f 1.35(12) . 1_555 N
N3a C1a 1.35(14) . 1_555 N
N3a C6a 1.354(18) . 1_555 N
N3a Zn1 2.00(14) . 1_555 N
N3b C1b 1.35(15) . 1_555 N
N3b C6b 1.355(16) . 1_555 N
N3b Zn2 2.04(12) . 1_555 N
N3c C1c 1.35(16) . 1_555 N
N3c C6c 1.354(16) . 1_555 N
N3d C1d 1.35(14) . 1_555 N
N3d C6d 1.354(12) . 1_555 N
N3d Zn3 2.11(10) . 1_555 N
N3e C1e 1.35(14) . 1_555 N
N3e C6e 1.355(19) . 1_555 N
N3f C6f 1.355(11) . 1_555 N
N3f C1f 1.36(12) . 1_555 N
N3f Zn3 2.07(11) . 1_555 N
Zn1 N3a 2.00(14) . 1_555 N
Zn1 N1b 2.11(14) . 1_555 N
Zn2 N3b 2.04(12) . 1_555 N
Zn2 N1c 2.04(10) . 1_555 N
Zn2 N1d 2.12(10) . 1_555 N
Zn3 N1e 2.03(12) . 1_555 N
Zn3 N3f 2.07(11) . 1_555 N
Zn3 N3d 2.11(10) . 1_555 N


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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1a N3a C6a 104(5) 1_555 . 1_555 N
C1a N1a C2a 105(6) 1_555 . 1_555 N
C1b N3b C6b 104(5) 1_555 . 1_555 N
C1b N1b C2b 104(5) 1_555 . 1_555 N
C1c N3c C6c 104(6) 1_555 . 1_555 N
C1c N1c C2c 104(6) 1_555 . 1_555 N
C1d N3d C6d 104(6) 1_555 . 1_555 N
C1d N1d C2d 105(5) 1_555 . 1_555 N
C1e N3e C6e 104(7) 1_555 . 1_555 N
C1e N1e C2e 104(7) 1_555 . 1_555 N
C1f N3f C6f 104(5) 1_555 . 1_555 N
C1f N1f C2f 105(5) 1_555 . 1_555 N
C2a C6a N3a 109.3(6) 1_555 . 1_555 N
C2a C3a C4a 117.4(13) 1_555 . 1_555 N
C2a C3a H3a 119.6(12) 1_555 . 1_555 N
C2a C6a C7a 122.0(13) 1_555 . 1_555 N
C2b C6b N3b 109.4(10) 1_555 . 1_555 N
C2b C3b C4b 117.4(10) 1_555 . 1_555 N
C2b C3b H3b 119.6(10) 1_555 . 1_555 N
C2b C6b C7b 122.1(10) 1_555 . 1_555 N
C2c C6c N3c 109.3(8) 1_555 . 1_555 N
C2c C3c C4c 117.4(14) 1_555 . 1_555 N
C2c C3c H3c 119.7(8) 1_555 . 1_555 N
C2c C6c C7c 122.0(12) 1_555 . 1_555 N
C2d C6d N3d 109.3(10) 1_555 . 1_555 N
C2d C3d C4d 117.4(13) 1_555 . 1_555 N
C2d C3d H3d 119.6(11) 1_555 . 1_555 N
C2d C6d C7d 122.1(9) 1_555 . 1_555 N
C2e C6e N3e 109.3(9) 1_555 . 1_555 N
C2e C3e C4e 117.4(12) 1_555 . 1_555 N
C2e C3e H3e 119.7(10) 1_555 . 1_555 N
C2e C6e C7e 122.1(13) 1_555 . 1_555 N
C2f C6f N3f 109.2(10) 1_555 . 1_555 N
C2f C3f C4f 117.4(11) 1_555 . 1_555 N
C2f C3f H3f 119.6(10) 1_555 . 1_555 N
C2f C6f C7f 122.2(8) 1_555 . 1_555 N
C3a C4a H4a 119.2(15) 1_555 . 1_555 N
C3a C4a C5a 120.5(12) 1_555 . 1_555 N
C3a C2a C6a 122.1(5) 1_555 . 1_555 N
C3b C4b H4b 119.2(16) 1_555 . 1_555 N
C3b C4b C5b 120.6(10) 1_555 . 1_555 N
C3b C2b C6b 122.2(11) 1_555 . 1_555 N
C3c C4c H4c 119.2(10) 1_555 . 1_555 N
C3c C4c C5c 120.5(13) 1_555 . 1_555 N
C3c C2c C6c 122.2(8) 1_555 . 1_555 N
C3d C4d H4d 119.2(15) 1_555 . 1_555 N
C3d C4d C5d 120.5(9) 1_555 . 1_555 N
C3d C2d C6d 122.1(10) 1_555 . 1_555 N
C3e C4e H4e 119.2(13) 1_555 . 1_555 N
C3e C4e C5e 120.5(13) 1_555 . 1_555 N
C3e C2e C6e 122.2(8) 1_555 . 1_555 N
C3f C4f H4f 119.2(13) 1_555 . 1_555 N
C3f C4f C5f 120.5(8) 1_555 . 1_555 N
C3f C2f C6f 122.0(10) 1_555 . 1_555 N
C4a C5a H5a 119.2(11) 1_555 . 1_555 N
C4a C5a C7a 120.5(5) 1_555 . 1_555 N
C4a C3a H3a 123.0(15) 1_555 . 1_555 N
C4b C5b H5b 119.3(12) 1_555 . 1_555 N
C4b C5b C7b 120.4(10) 1_555 . 1_555 N
C4b C3b H3b 123.1(12) 1_555 . 1_555 N
C4c C5c H5c 119.1(15) 1_555 . 1_555 N
C4c C5c C7c 120.5(8) 1_555 . 1_555 N
C4c C3c H3c 123.0(13) 1_555 . 1_555 N
C4d C5d H5d 119.2(11) 1_555 . 1_555 N
C4d C5d C7d 120.5(10) 1_555 . 1_555 N
C4d C3d H3d 123.0(10) 1_555 . 1_555 N
C4e C5e H5e 119.1(15) 1_555 . 1_555 N
C4e C5e C7e 120.5(8) 1_555 . 1_555 N
C4e C3e H3e 123.0(15) 1_555 . 1_555 N
C4f C5f H5f 119.2(16) 1_555 . 1_555 N
C4f C5f C7f 120.5(10) 1_555 . 1_555 N
C4f C3f H3f 123.0(9) 1_555 . 1_555 N
C5a C7a C6a 117.4(14) 1_555 . 1_555 N
C5a C7a H7a 119.6(6) 1_555 . 1_555 N
C5a C4a H4a 120.3(15) 1_555 . 1_555 N
C5b C7b C6b 117.4(10) 1_555 . 1_555 N
C5b C7b H7b 119.6(6) 1_555 . 1_555 N
C5b C4b H4b 120.2(12) 1_555 . 1_555 N
C5c C7c C6c 117.5(15) 1_555 . 1_555 N
C5c C7c H7c 119.6(8) 1_555 . 1_555 N
C5c C4c H4c 120.3(10) 1_555 . 1_555 N
C5d C7d C6d 117.4(13) 1_555 . 1_555 N
C5d C7d H7d 119.6(10) 1_555 . 1_555 N
C5d C4d H4d 120.3(12) 1_555 . 1_555 N
C5e C7e C6e 117.4(12) 1_555 . 1_555 N
C5e C7e H7e 119.6(12) 1_555 . 1_555 N
C5e C4e H4e 120.4(17) 1_555 . 1_555 N
C5f C7f C6f 117.4(11) 1_555 . 1_555 N
C5f C7f H7f 119.6(10) 1_555 . 1_555 N
C5f C4f H4f 120.4(12) 1_555 . 1_555 N
C6a C7a H7a 123.0(14) 1_555 . 1_555 N
C6b C7b H7b 123.1(12) 1_555 . 1_555 N
C6c C7c H7c 122.9(13) 1_555 . 1_555 N
C6d C7d H7d 123.0(9) 1_555 . 1_555 N
C6e C7e H7e 123.0(15) 1_555 . 1_555 N
C6f C7f H7f 123.0(10) 1_555 . 1_555 N
C7a C5a H5a 120.2(16) 1_555 . 1_555 N
C7a C6a N3a 128.7(15) 1_555 . 1_555 N
C7b C5b H5b 120.3(11) 1_555 . 1_555 N
C7b C6b N3b 128.5(10) 1_555 . 1_555 N
C7c C5c H5c 120.4(9) 1_555 . 1_555 N
C7c C6c N3c 128.7(16) 1_555 . 1_555 N
C7d C5d H5d 120.3(6) 1_555 . 1_555 N
C7d C6d N3d 128.6(14) 1_555 . 1_555 N
C7e C5e H5e 120.3(13) 1_555 . 1_555 N
C7e C6e N3e 128.6(13) 1_555 . 1_555 N
C7f C5f H5f 120.3(15) 1_555 . 1_555 N
C7f C6f N3f 128.6(12) 1_555 . 1_555 N
H1a C1a N1a 123(18) 1_555 . 1_555 N
H1a C1a N3a 124(18) 1_555 . 1_555 N
H1c C1c N1c 123(18) 1_555 . 1_555 N
H1c C1c N3c 124(19) 1_555 . 1_555 N
H1d C1d N1d 123(17) 1_555 . 1_555 N
H1d C1d N3d 125(17) 1_555 . 1_555 N
H1f C1f N1f 124(15) 1_555 . 1_555 N
H1f C1f N3f 124(15) 1_555 . 1_555 N
N1a C2a C6a 109.3(13) 1_555 . 1_555 N
N1a C1a N3a 113(9) 1_555 . 1_555 N
N1a C2a C3a 128.6(14) 1_555 . 1_555 N
N1b C2b C6b 109.3(10) 1_555 . 1_555 N
N1b C1b N3b 113(7) 1_555 . 1_555 N
N1b C2b C3b 128.6(10) 1_555 . 1_555 N
N1c C2c C6c 109.3(13) 1_555 . 1_555 N
N1c Zn2 N1d 109(4) 1_555 . 1_555 N
N1c C1c N3c 113(10) 1_555 . 1_555 N
N1c C2c C3c 128.6(15) 1_555 . 1_555 N
N1d C2d C6d 109.3(10) 1_555 . 1_555 N
N1d C1d N3d 112(9) 1_555 . 1_555 N
N1d C2d C3d 128.6(14) 1_555 . 1_555 N
N1e Zn3 N3f 107(5) 1_555 . 1_555 N
N1e C2e C6e 109.2(13) 1_555 . 1_555 N
N1e C1e N3e 113(11) 1_555 . 1_555 N
N1e C2e C3e 128.6(12) 1_555 . 1_555 N
N1f C2f C6f 109.4(9) 1_555 . 1_555 N
N1f C1f N3f 113(8) 1_555 . 1_555 N
N1f C2f C3f 128.6(12) 1_555 . 1_555 N
N3a Zn1 N1b 111(6) 1_555 . 1_555 N
N3b Zn2 N1c 102(5) 1_555 . 1_555 N
N3b Zn2 N1d 120(6) 1_555 . 1_555 N
N3d Zn3 N1e 115(6) 1_555 . 1_555 N
N3d Zn3 N3f 118(5) 1_555 . 1_555 N
Zn1 N3a C6a 113(4) 1_555 . 1_555 N
Zn1 N1b C1b 122(7) 1_555 . 1_555 N
Zn1 N3a C1a 128(7) 1_555 . 1_555 N
Zn1 N1b C2b 129(4) 1_555 . 1_555 N
Zn2 N1c C2c 113(3) 1_555 . 1_555 N
Zn2 N1d C2d 117(4) 1_555 . 1_555 N
Zn2 N3b C1b 117(6) 1_555 . 1_555 N
Zn2 N3b C6b 134(3) 1_555 . 1_555 N
Zn2 N1c C1c 137(6) 1_555 . 1_555 N
Zn2 N1d C1d 139(7) 1_555 . 1_555 N
Zn3 N3d C1d 110(6) 1_555 . 1_555 N
Zn3 N1e C2e 111(4) 1_555 . 1_555 N
Zn3 N3f C6f 119(3) 1_555 . 1_555 N
Zn3 N1e C1e 120(7) 1_555 . 1_555 N
Zn3 N3d C6d 123(4) 1_555 . 1_555 N
Zn3 N3f C1f 137(6) 1_555 . 1_555 N



# start Validation Reply Form
_vrf_ATOM007_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT075_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: Occupancy 2.000 Greater Than 1.0 for ...... D1
RESPONSE: superatom approach justifies double occupancy for D2 molecules
;
_vrf_PLAT201_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 57 Report
RESPONSE: Atoms refined isotropically
;
_vrf_PLAT721_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: Bond Calc 1.1(3), Rep 1.06784 Dev... 0.03 Ang.
RESPONSE: program used to calculate bond lengths did not calculate errors
;
_vrf_PLAT341_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01572 Ang.
RESPONSE: Low crystallinity, few peaks past Q ~ 2.5 Angstroms-1
;
_vrf_PLAT601_ZIF-7_31.0-bar-D2_99-K 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 67 Ang**3
RESPONSE: Permanently porous materials contain voids
;
####################################################################### 
# 
# 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_Activated_CdIF-13
_database_code_depnum_ccdc_archive 'CCDC 2114713'
loop_
_audit_author_name
_audit_author_address
'Pierre Le Magueres'
;Rigaku Americas Corporation
United States of America
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_audit_creation_date             2020-02-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Activated CdIF-13'
_chemical_formula_moiety         'C42 H30 Cd3 N12'
_chemical_formula_sum            'C42 H30 Cd3 N12'
_chemical_formula_weight         1039.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C178 H140 Cd12 Cl120 N48'
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'
Cd Cd 0.1185 4.6533 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0002(2)
_cell_length_b                   14.4168(2)
_cell_length_c                   14.7647(2)
_cell_angle_alpha                110.760(2)
_cell_angle_beta                 92.6070(10)
_cell_angle_gamma                105.591(2)
_cell_volume                     2083.00(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10414
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5300
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25551
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -69.00   0.50    2.09    --  -47.45-132.00 -36.00  100
  2  ω   -117.00 -68.00   0.50    2.09    --  -47.45-136.00 145.00   98
  3  ω    -78.00 -41.00   0.50    2.09    --  -47.45 132.00  32.00   74
  4  ω    -66.00 -40.00   0.50    2.09    --  -47.45 136.00-150.00   52
  5  ω     44.00  70.00   0.50    2.09    --   47.45-136.00 145.00   52
  6  ω     68.00  95.00   0.50    2.09    --   47.45-132.00 -36.00   54
  7  ω     75.00 100.00   0.50    2.09    --   47.45-136.00 145.00   50
  8  ω    -89.00 -49.00   0.50    8.37    --  -91.75 136.00-150.00   80
  9  ω   -155.00 -70.00   0.50    8.37    --  -91.75-132.00 -36.00  170
 10  ω    109.00 134.00   0.50    8.37    --  106.49 136.00-150.00   50
 11  ω     65.00 115.00   0.50    8.37    --  106.49-132.00 -36.00  100
 12  ω     92.00 138.00   0.50    8.37    --  106.49 132.00  32.00   92
 13  ω     86.00 113.50   0.50    8.37    --  106.49-136.00 145.00   55
 14  ω    -37.00 -12.00   0.50    2.09    --  -47.45  37.00 -90.00   50
 15  ω    -65.00 -32.00   0.50    2.09    --  -47.45  77.00-180.00   66
 16  ω      6.00  31.00   0.50    2.09    --   47.45 -19.00  30.00   50
 17  ω      5.00  31.00   0.50    2.09    --   47.45 -19.00   0.00   52
 18  ω     19.00  59.00   0.50    2.09    --   47.45 -57.00   0.00   80
 19  ω     13.00  42.00   0.50    2.09    --   47.45 -37.00 -30.00   58
 20  ω      5.00  31.00   0.50    2.09    --   47.45 -19.00  90.00   52
 21  ω     13.00  45.00   0.50    2.09    --   47.45 -37.00-120.00   64
 22  ω     11.00  44.00   0.50    2.09    --   47.45 -37.00 -60.00   66
 23  ω     11.00  38.00   0.50    2.09    --   47.45 -37.00-150.00   54
 24  ω    -46.00 -21.00   0.50    8.37    --  -91.75  45.00  90.00   50
 25  ω    -58.00 -27.00   0.50    8.37    --  -91.75  77.00-150.00   62
 26  ω    -46.00 -21.00   0.50    8.37    --  -91.75  45.00-150.00   50
 27  ω    -46.00 -21.00   0.50    8.37    --  -91.75  45.00 -90.00   50
 28  ω    -87.00 -24.00   0.50    8.37    --  -91.75   0.00 120.00  126
 29  ω   -164.00 -98.00   0.50    8.37    --  -91.75   0.00 120.00  132
 30  ω    -46.00 -20.00   0.50    8.37    --  -91.75  45.00   0.00   52
 31  ω    -57.00 -32.00   0.50    8.37    --  -91.75  61.00  30.00   50
 32  ω    -46.00 -21.00   0.50    8.37    --  -91.75  45.00  60.00   50
 33  ω    -46.00 -21.00   0.50    8.37    --  -91.75  45.00-120.00   50
 34  ω    -46.00 -20.00   0.50    8.37    --  -91.75  45.00 120.00   52
 35  ω   -137.00-112.00   0.50    8.37    --  -91.75-136.00 145.00   50
 36  ω    -84.00 -51.00   0.50    8.37    --  -91.75 125.00 150.00   66
 37  ω     54.00  79.00   0.50    8.37    --  106.49-125.00  90.00   50
 38  ω     38.00  63.00   0.50    8.37    --  106.49 -61.00 -90.00   50
 39  ω     38.00 111.00   0.50    8.37    --  106.49 -77.00 -30.00  146
 40  ω     35.00  70.00   0.50    8.37    --  106.49 -61.00   0.00   70
 41  ω     60.00 108.00   0.50    8.37    --  106.49-125.00 -90.00   96
 42  ω     34.00  76.00   0.50    8.37    --  106.49 -61.00-180.00   84
 43  ω     49.00 178.00   0.50    8.37    --  106.49   0.00  30.00  258
 44  ω     35.00  74.00   0.50    8.37    --  106.49 -94.00 -30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189689000
_diffrn_orient_matrix_UB_12      -0.0405473000
_diffrn_orient_matrix_UB_13      -0.1128367000
_diffrn_orient_matrix_UB_21      0.0509425000
_diffrn_orient_matrix_UB_22      0.1126422000
_diffrn_orient_matrix_UB_23      0.0053303000
_diffrn_orient_matrix_UB_31      0.1367952000
_diffrn_orient_matrix_UB_32      -0.0082045000
_diffrn_orient_matrix_UB_33      0.0013553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6451
_reflns_number_total             7413
_reflns_odcompleteness_completeness 96.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.066
_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)+(0.0624P)²+2.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
;
_atom_sites_solution_hydrogens   geom
_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
Cd01 Cd 0.24501(3) 0.08605(3) 0.82520(2) 0.02319(10) Uani 1 1 d . . . . .
Cd02 Cd 0.19047(3) 0.25047(3) 0.48797(2) 0.02704(11) Uani 1 1 d . . . . .
Cd03 Cd 0.40429(3) 0.68315(3) 0.78552(2) 0.02423(10) Uani 1 1 d . . . . .
N004 N 0.3680(4) 0.9946(3) 0.8478(3) 0.0269(9) Uani 1 1 d . . . . .
N005 N 0.4578(4) 0.3110(3) 1.0985(3) 0.0257(9) Uani 1 1 d . . . . .
N006 N 0.0672(4) 0.1744(3) 0.3458(3) 0.0275(9) Uani 1 1 d . . . . .
N007 N 0.5291(4) 0.3374(3) 0.3578(3) 0.0289(9) Uani 1 1 d . . . . .
N008 N 0.4237(4) 0.8501(3) 0.8334(3) 0.0283(9) Uani 1 1 d . . . . .
N009 N 0.2178(4) 0.1430(3) 0.5558(3) 0.0313(10) Uani 1 1 d . . . . .
N00A N 0.2638(4) 0.1018(3) 0.6840(3) 0.0278(9) Uani 1 1 d . . . . .
N00B N 0.1664(4) 0.3753(3) 0.6178(3) 0.0267(9) Uani 1 1 d . . . . .
N00C N 0.2436(4) 0.5396(3) 0.7299(3) 0.0266(9) Uani 1 1 d . . . . .
N00D N 0.3169(4) 0.2249(3) 0.9577(3) 0.0266(9) Uani 1 1 d . . . . .
N00E N 0.3800(4) 0.3178(3) 0.4560(3) 0.0305(10) Uani 1 1 d . . . . .
N00F N -0.0552(4) 0.0331(3) 0.2191(3) 0.0282(9) Uani 1 1 d . . . . .
C00G C 0.3237(5) 0.3297(4) 0.9892(3) 0.0243(10) Uani 1 1 d . . . . .
C00H C 0.4136(5) 0.3831(4) 1.0769(3) 0.0248(10) Uani 1 1 d . . . . .
C00I C 0.1194(5) 0.2949(4) 0.2525(4) 0.0332(12) Uani 1 1 d . . . . .
H00I H 0.166663 0.356105 0.306528 0.040 Uiso 1 1 calc R U . . .
C00J C 0.2222(5) 0.1648(4) 0.6515(4) 0.0283(11) Uani 1 1 d . . . . .
H00J H 0.197366 0.221284 0.693815 0.034 Uiso 1 1 calc R U . . .
C00K C 0.4996(5) 0.3466(4) 0.5114(4) 0.0288(11) Uani 1 1 d . . . . .
C00L C 0.5930(5) 0.3586(4) 0.4506(4) 0.0265(10) Uani 1 1 d . . . . .
C00M C 0.2900(5) 0.0310(4) 0.6006(4) 0.0288(11) Uani 1 1 d . . . . .
C00N C 0.4987(5) 1.0169(4) 0.8496(3) 0.0273(11) Uani 1 1 d . . . . .
C00O C -0.0095(4) 0.1122(4) 0.1848(3) 0.0236(10) Uani 1 1 d . . . . .
C00P C 0.5347(5) 0.9290(4) 0.8401(3) 0.0251(10) Uani 1 1 d . . . . .
C00Q C 0.0646(5) 0.2013(4) 0.2643(4) 0.0255(10) Uani 1 1 d . . . . .
C00R C 0.3307(5) 0.8946(4) 0.8380(4) 0.0277(11) Uani 1 1 d . . . . .
H00R H 0.243843 0.857682 0.834517 0.033 Uiso 1 1 calc R U . . .
C00S C 0.7515(5) 1.0214(4) 0.8483(4) 0.0314(11) Uani 1 1 d . . . . .
H00S H 0.838528 1.023981 0.846599 0.038 Uiso 1 1 calc R U . . .
C00T C 0.4066(5) 0.3144(4) 0.3679(4) 0.0318(12) Uani 1 1 d . . . . .
H00T H 0.341027 0.296449 0.314924 0.038 Uiso 1 1 calc R U . . .
C00U C 0.2608(5) 0.0571(4) 0.5208(4) 0.0303(11) Uani 1 1 d . . . . .
C00V C 0.1338(5) 0.4897(4) 0.7576(4) 0.0285(11) Uani 1 1 d . . . . .
C00W C 0.5347(6) 0.3634(4) 0.6084(4) 0.0342(12) Uani 1 1 d . . . . .
H00W H 0.472190 0.354343 0.649463 0.041 Uiso 1 1 calc R U . . .
C00X C 0.5906(5) 1.1109(4) 0.8595(4) 0.0317(11) Uani 1 1 d . . . . .
H00X H 0.566833 1.171274 0.865863 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.2559(5) 0.4667(4) 0.6478(4) 0.0259(10) Uani 1 1 d . . . . .
H00Y H 0.324858 0.479652 0.612934 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.7218(5) 0.3867(4) 0.4856(4) 0.0326(12) Uani 1 1 d . . . . .
H00Z H 0.784240 0.392512 0.443870 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7563(5) 0.4061(5) 0.5833(4) 0.0361(13) Uani 1 1 d . . . . .
H010 H 0.844233 0.428078 0.609932 0.043 Uiso 1 1 calc R U . . .
C011 C 0.1021(5) 0.2951(5) 0.1591(4) 0.0359(12) Uani 1 1 d . . . . .
H011 H 0.140456 0.357070 0.148546 0.043 Uiso 1 1 calc R U . . .
C012 C 0.3343(5) -0.0546(4) 0.5880(4) 0.0359(12) Uani 1 1 d . . . . .
H012 H 0.351092 -0.073950 0.641308 0.043 Uiso 1 1 calc R U . . .
C013 C 0.7161(6) 1.1117(5) 0.8598(4) 0.0373(13) Uani 1 1 d . . . . .
H013 H 0.780315 1.174342 0.867814 0.045 Uiso 1 1 calc R U . . .
C014 C 0.2944(5) 0.4890(4) 0.9987(4) 0.0324(12) Uani 1 1 d . . . . .
H014 H 0.255034 0.527236 0.972784 0.039 Uiso 1 1 calc R U . . .
C015 C 0.0861(5) 0.3871(4) 0.6884(4) 0.0294(11) Uani 1 1 d . . . . .
C016 C 0.6621(5) 0.9298(4) 0.8394(4) 0.0288(11) Uani 1 1 d . . . . .
H016 H 0.686101 0.869490 0.833056 0.035 Uiso 1 1 calc R U . . .
C017 C -0.0242(5) 0.3169(5) 0.6973(4) 0.0367(13) Uani 1 1 d . . . . .
H017 H -0.057431 0.247585 0.650307 0.044 Uiso 1 1 calc R U . . .
C018 C 0.3985(5) 0.2204(4) 1.0254(3) 0.0269(11) Uani 1 1 d . . . . .
H018 H 0.412859 0.157087 1.021504 0.032 Uiso 1 1 calc R U . . .
C019 C 0.2620(5) 0.3823(4) 0.9503(4) 0.0284(11) Uani 1 1 d . . . . .
H019 H 0.199977 0.346469 0.892695 0.034 Uiso 1 1 calc R U . . .
C01A C 0.3832(6) 0.5422(4) 1.0845(4) 0.0354(12) Uani 1 1 d . . . . .
H01A H 0.402657 0.615602 1.116061 0.042 Uiso 1 1 calc R U . . .
C01B C -0.0280(5) 0.1145(4) 0.0910(4) 0.0293(11) Uani 1 1 d . . . . .
H01B H -0.078612 0.054702 0.037058 0.035 Uiso 1 1 calc R U . . .
C01C C -0.0054(5) 0.0756(4) 0.3140(4) 0.0285(11) Uani 1 1 d . . . . .
H01C H -0.020824 0.037974 0.355886 0.034 Uiso 1 1 calc R U . . .
C01D C 0.6631(6) 0.3938(5) 0.6437(4) 0.0381(13) Uani 1 1 d . . . . .
H01D H 0.689269 0.406723 0.710378 0.046 Uiso 1 1 calc R U . . .
C01E C 0.4436(5) 0.4889(4) 1.1246(4) 0.0302(11) Uani 1 1 d . . . . .
H01E H 0.503920 0.524897 1.183202 0.036 Uiso 1 1 calc R U . . .
C01F C 0.2796(6) 0.0002(5) 0.4264(4) 0.0377(13) Uani 1 1 d . . . . .
H01F H 0.261026 0.017754 0.372241 0.045 Uiso 1 1 calc R U . . .
C01G C 0.0721(5) 0.5261(5) 0.8376(4) 0.0361(13) Uani 1 1 d . . . . .
H01G H 0.103029 0.595917 0.883820 0.043 Uiso 1 1 calc R U . . .
C01H C 0.0290(5) 0.2054(5) 0.0797(4) 0.0351(12) Uani 1 1 d . . . . .
H01H H 0.018916 0.208155 0.016562 0.042 Uiso 1 1 calc R U . . .
C01I C 0.3523(6) -0.1097(5) 0.4941(4) 0.0421(14) Uani 1 1 d . . . . .
H01I H 0.383341 -0.167663 0.483021 0.051 Uiso 1 1 calc R U . . .
C01J C -0.0361(6) 0.4558(5) 0.8462(5) 0.0415(14) Uani 1 1 d . . . . .
H01J H -0.079894 0.477691 0.900062 0.050 Uiso 1 1 calc R U . . .
C01K C -0.0821(6) 0.3538(5) 0.7782(5) 0.0429(14) Uani 1 1 d . . . . .
H01K H -0.155935 0.307907 0.787441 0.052 Uiso 1 1 calc R U . . .
C01L C 0.3260(6) -0.0821(5) 0.4154(4) 0.0415(14) Uani 1 1 d . . . . .
H01L H 0.340617 -0.121402 0.352295 0.050 Uiso 1 1 calc R U . . .


_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
Cd01 N004 2.216(4) 1_545 ?
Cd01 N00A 2.188(4) . ?
Cd01 N00D 2.166(4) . ?
Cd01 N00F 2.211(4) 2_556 ?
Cd02 N006 2.181(4) . ?
Cd02 N009 2.195(4) . ?
Cd02 N00B 2.200(4) . ?
Cd02 N00E 2.199(4) . ?
Cd03 N005 2.199(4) 2_667 ?
Cd03 N007 2.217(4) 2_666 ?
Cd03 N008 2.200(4) . ?
Cd03 N00C 2.186(4) . ?
N004 C00N 1.383(7) . ?
N004 C00R 1.340(7) . ?
N005 C00H 1.383(7) . ?
N005 C018 1.332(6) . ?
N006 C00Q 1.391(7) . ?
N006 C01C 1.329(7) . ?
N007 C00L 1.402(6) . ?
N007 C00T 1.327(7) . ?
N008 C00P 1.399(7) . ?
N008 C00R 1.338(7) . ?
N009 C00J 1.331(7) . ?
N009 C00U 1.382(7) . ?
N00A C00J 1.333(6) . ?
N00A C00M 1.394(7) . ?
N00B C00Y 1.324(7) . ?
N00B C015 1.390(7) . ?
N00C C00V 1.389(7) . ?
N00C C00Y 1.334(6) . ?
N00D C00G 1.395(7) . ?
N00D C018 1.344(6) . ?
N00E C00K 1.393(7) . ?
N00E C00T 1.334(7) . ?
N00F C00O 1.390(7) . ?
N00F C01C 1.334(6) . ?
C00G C00H 1.419(7) . ?
C00G C019 1.383(7) . ?
C00H C01E 1.370(7) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.398(8) . ?
C00I C011 1.384(8) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.410(8) . ?
C00K C00W 1.383(7) . ?
C00L C00Z 1.384(8) . ?
C00M C00U 1.405(8) . ?
C00M C012 1.401(8) . ?
C00N C00P 1.389(7) . ?
C00N C00X 1.410(8) . ?
C00O C00Q 1.406(7) . ?
C00O C01B 1.405(7) . ?
C00P C016 1.399(7) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C013 1.412(8) . ?
C00S C016 1.377(8) . ?
C00T H00T 0.9500 . ?
C00U C01F 1.402(8) . ?
C00V C015 1.403(8) . ?
C00V C01G 1.399(8) . ?
C00W H00W 0.9500 . ?
C00W C01D 1.377(8) . ?
C00X H00X 0.9500 . ?
C00X C013 1.378(8) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.382(8) . ?
C010 H010 0.9500 . ?
C010 C01D 1.406(9) . ?
C011 H011 0.9500 . ?
C011 C01H 1.405(9) . ?
C012 H012 0.9500 . ?
C012 C01I 1.386(8) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C019 1.381(8) . ?
C014 C01A 1.394(8) . ?
C015 C017 1.401(8) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01K 1.384(9) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01E 1.394(8) . ?
C01B H01B 0.9500 . ?
C01B C01H 1.364(8) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01L 1.375(9) . ?
C01G H01G 0.9500 . ?
C01G C01J 1.385(9) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01L 1.397(9) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.390(10) . ?
C01K H01K 0.9500 . ?
C01L H01L 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
N00A Cd01 N004 109.25(16) . 1_545 ?
N00A Cd01 N00F 97.65(16) . 2_556 ?
N00D Cd01 N004 99.83(15) . 1_545 ?
N00D Cd01 N00A 118.21(16) . . ?
N00D Cd01 N00F 129.06(16) . 2_556 ?
N00F Cd01 N004 100.86(16) 2_556 1_545 ?
N006 Cd02 N009 114.14(16) . . ?
N006 Cd02 N00B 126.95(16) . . ?
N006 Cd02 N00E 104.79(16) . . ?
N009 Cd02 N00B 99.56(16) . . ?
N009 Cd02 N00E 105.03(17) . . ?
N00E Cd02 N00B 104.33(16) . . ?
N005 Cd03 N007 115.53(16) 2_667 2_666 ?
N005 Cd03 N008 99.46(15) 2_667 . ?
N008 Cd03 N007 97.47(16) . 2_666 ?
N00C Cd03 N005 113.31(16) . 2_667 ?
N00C Cd03 N007 95.43(16) . 2_666 ?
N00C Cd03 N008 134.89(16) . . ?
C00N N004 Cd01 127.7(3) . 1_565 ?
C00R N004 Cd01 127.2(3) . 1_565 ?
C00R N004 C00N 103.3(4) . . ?
C00H N005 Cd03 135.6(3) . 2_667 ?
C018 N005 Cd03 119.7(3) . 2_667 ?
C018 N005 C00H 104.7(4) . . ?
C00Q N006 Cd02 131.6(3) . . ?
C01C N006 Cd02 121.9(3) . . ?
C01C N006 C00Q 105.1(4) . . ?
C00L N007 Cd03 132.1(3) . 2_666 ?
C00T N007 Cd03 123.3(3) . 2_666 ?
C00T N007 C00L 103.9(4) . . ?
C00P N008 Cd03 125.9(3) . . ?
C00R N008 Cd03 128.0(4) . . ?
C00R N008 C00P 104.2(4) . . ?
C00J N009 Cd02 122.8(3) . . ?
C00J N009 C00U 104.8(4) . . ?
C00U N009 Cd02 130.8(4) . . ?
C00J N00A Cd01 127.1(3) . . ?
C00J N00A C00M 104.3(4) . . ?
C00M N00A Cd01 126.6(4) . . ?
C00Y N00B Cd02 116.9(3) . . ?
C00Y N00B C015 104.4(4) . . ?
C015 N00B Cd02 138.4(3) . . ?
C00V N00C Cd03 140.8(3) . . ?
C00Y N00C Cd03 114.7(3) . . ?
C00Y N00C C00V 103.9(4) . . ?
C00G N00D Cd01 137.7(3) . . ?
C018 N00D Cd01 116.3(3) . . ?
C018 N00D C00G 104.7(4) . . ?
C00K N00E Cd02 128.9(4) . . ?
C00T N00E Cd02 125.3(3) . . ?
C00T N00E C00K 103.8(4) . . ?
C00O N00F Cd01 127.7(3) . 2_556 ?
C01C N00F Cd01 117.7(4) . 2_556 ?
C01C N00F C00O 104.5(4) . . ?
N00D C00G C00H 107.0(4) . . ?
C019 C00G N00D 131.8(5) . . ?
C019 C00G C00H 121.2(5) . . ?
N005 C00H C00G 108.3(4) . . ?
C01E C00H N005 130.9(5) . . ?
C01E C00H C00G 120.8(5) . . ?
C00Q C00I H00I 121.2 . . ?
C011 C00I H00I 121.2 . . ?
C011 C00I C00Q 117.6(5) . . ?
N009 C00J N00A 115.4(4) . . ?
N009 C00J H00J 122.3 . . ?
N00A C00J H00J 122.3 . . ?
N00E C00K C00L 108.1(4) . . ?
C00W C00K N00E 131.2(5) . . ?
C00W C00K C00L 120.6(5) . . ?
N007 C00L C00K 107.5(4) . . ?
C00Z C00L N007 131.1(5) . . ?
C00Z C00L C00K 121.4(5) . . ?
N00A C00M C00U 107.7(5) . . ?
N00A C00M C012 131.0(5) . . ?
C012 C00M C00U 121.3(5) . . ?
N004 C00N C00P 109.8(5) . . ?
N004 C00N C00X 129.5(5) . . ?
C00P C00N C00X 120.7(5) . . ?
N00F C00O C00Q 108.0(4) . . ?
N00F C00O C01B 131.3(5) . . ?
C01B C00O C00Q 120.7(5) . . ?
N008 C00P C016 131.2(5) . . ?
C00N C00P N008 107.1(4) . . ?
C00N C00P C016 121.7(5) . . ?
N006 C00Q C00I 131.9(5) . . ?
N006 C00Q C00O 107.3(4) . . ?
C00I C00Q C00O 120.9(5) . . ?
N004 C00R H00R 122.1 . . ?
N008 C00R N004 115.7(5) . . ?
N008 C00R H00R 122.1 . . ?
C013 C00S H00S 119.4 . . ?
C016 C00S H00S 119.4 . . ?
C016 C00S C013 121.2(5) . . ?
N007 C00T N00E 116.7(5) . . ?
N007 C00T H00T 121.7 . . ?
N00E C00T H00T 121.7 . . ?
N009 C00U C00M 107.8(5) . . ?
N009 C00U C01F 131.4(5) . . ?
C01F C00U C00M 120.8(5) . . ?
N00C C00V C015 108.1(4) . . ?
N00C C00V C01G 130.7(5) . . ?
C01G C00V C015 121.2(5) . . ?
C00K C00W H00W 121.0 . . ?
C01D C00W C00K 117.9(5) . . ?
C01D C00W H00W 121.0 . . ?
C00N C00X H00X 121.3 . . ?
C013 C00X C00N 117.4(5) . . ?
C013 C00X H00X 121.3 . . ?
N00B C00Y N00C 116.0(5) . . ?
N00B C00Y H00Y 122.0 . . ?
N00C C00Y H00Y 122.0 . . ?
C00L C00Z H00Z 121.2 . . ?
C010 C00Z C00L 117.7(5) . . ?
C010 C00Z H00Z 121.2 . . ?
C00Z C010 H010 119.6 . . ?
C00Z C010 C01D 120.8(5) . . ?
C01D C010 H010 119.6 . . ?
C00I C011 H011 119.4 . . ?
C00I C011 C01H 121.2(5) . . ?
C01H C011 H011 119.4 . . ?
C00M C012 H012 121.6 . . ?
C01I C012 C00M 116.9(5) . . ?
C01I C012 H012 121.6 . . ?
C00S C013 H013 119.3 . . ?
C00X C013 C00S 121.5(5) . . ?
C00X C013 H013 119.3 . . ?
C019 C014 H014 119.0 . . ?
C019 C014 C01A 122.0(5) . . ?
C01A C014 H014 119.0 . . ?
N00B C015 C00V 107.5(5) . . ?
N00B C015 C017 131.0(5) . . ?
C017 C015 C00V 121.4(5) . . ?
C00P C016 H016 121.3 . . ?
C00S C016 C00P 117.5(5) . . ?
C00S C016 H016 121.3 . . ?
C015 C017 H017 121.8 . . ?
C01K C017 C015 116.5(6) . . ?
C01K C017 H017 121.8 . . ?
N005 C018 N00D 115.3(5) . . ?
N005 C018 H018 122.4 . . ?
N00D C018 H018 122.4 . . ?
C00G C019 H019 121.4 . . ?
C014 C019 C00G 117.2(5) . . ?
C014 C019 H019 121.4 . . ?
C014 C01A H01A 119.6 . . ?
C014 C01A C01E 120.7(5) . . ?
C01E C01A H01A 119.6 . . ?
C00O C01B H01B 121.0 . . ?
C01H C01B C00O 117.9(5) . . ?
C01H C01B H01B 121.0 . . ?
N006 C01C N00F 115.2(5) . . ?
N006 C01C H01C 122.4 . . ?
N00F C01C H01C 122.4 . . ?
C00W C01D C010 121.5(5) . . ?
C00W C01D H01D 119.2 . . ?
C010 C01D H01D 119.2 . . ?
C00H C01E C01A 118.0(5) . . ?
C00H C01E H01E 121.0 . . ?
C01A C01E H01E 121.0 . . ?
C00U C01F H01F 121.3 . . ?
C01L C01F C00U 117.3(5) . . ?
C01L C01F H01F 121.3 . . ?
C00V C01G H01G 121.5 . . ?
C01J C01G C00V 117.0(6) . . ?
C01J C01G H01G 121.5 . . ?
C011 C01H H01H 119.1 . . ?
C01B C01H C011 121.7(5) . . ?
C01B C01H H01H 119.1 . . ?
C012 C01I H01I 119.2 . . ?
C012 C01I C01L 121.6(6) . . ?
C01L C01I H01I 119.2 . . ?
C01G C01J H01J 119.2 . . ?
C01G C01J C01K 121.6(6) . . ?
C01K C01J H01J 119.2 . . ?
C017 C01K C01J 122.3(6) . . ?
C017 C01K H01K 118.8 . . ?
C01J C01K H01K 118.8 . . ?
C01F C01L C01I 122.0(5) . . ?
C01F C01L H01L 119.0 . . ?
C01I C01L H01L 119.0 . . ?

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
Cd01 N004 C00N C00P -164.7(3) 1_565 . . . ?
Cd01 N004 C00N C00X 15.6(7) 1_565 . . . ?
Cd01 N004 C00R N008 165.3(3) 1_565 . . . ?
Cd01 N00A C00J N009 -164.7(4) . . . . ?
Cd01 N00A C00M C00U 164.7(3) . . . . ?
Cd01 N00A C00M C012 -13.8(8) . . . . ?
Cd01 N00D C00G C00H -164.7(4) . . . . ?
Cd01 N00D C00G C019 14.8(9) . . . . ?
Cd01 N00D C018 N005 169.3(4) . . . . ?
Cd01 N00F C00O C00Q 142.1(4) 2_556 . . . ?
Cd01 N00F C00O C01B -36.7(7) 2_556 . . . ?
Cd01 N00F C01C N006 -147.6(4) 2_556 . . . ?
Cd02 N006 C00Q C00I -16.1(9) . . . . ?
Cd02 N006 C00Q C00O 164.2(3) . . . . ?
Cd02 N006 C01C N00F -166.9(3) . . . . ?
Cd02 N009 C00J N00A -167.4(3) . . . . ?
Cd02 N009 C00U C00M 165.8(4) . . . . ?
Cd02 N009 C00U C01F -12.7(9) . . . . ?
Cd02 N00B C00Y N00C -176.2(3) . . . . ?
Cd02 N00B C015 C00V 174.5(4) . . . . ?
Cd02 N00B C015 C017 -5.8(9) . . . . ?
Cd02 N00E C00K C00L 164.1(3) . . . . ?
Cd02 N00E C00K C00W -16.0(8) . . . . ?
Cd02 N00E C00T N007 -165.1(4) . . . . ?
Cd03 N005 C00H C00G 179.4(4) 2_667 . . . ?
Cd03 N005 C00H C01E -0.2(9) 2_667 . . . ?
Cd03 N005 C018 N00D -179.4(3) 2_667 . . . ?
Cd03 N007 C00L C00K -170.5(4) 2_666 . . . ?
Cd03 N007 C00L C00Z 9.6(9) 2_666 . . . ?
Cd03 N007 C00T N00E 171.5(4) 2_666 . . . ?
Cd03 N008 C00P C00N 165.8(3) . . . . ?
Cd03 N008 C00P C016 -14.9(7) . . . . ?
Cd03 N008 C00R N004 -165.1(3) . . . . ?
Cd03 N00C C00V C015 -169.5(4) . . . . ?
Cd03 N00C C00V C01G 10.6(9) . . . . ?
Cd03 N00C C00Y N00B 173.5(3) . . . . ?
N004 C00N C00P N008 -0.7(5) . . . . ?
N004 C00N C00P C016 179.8(4) . . . . ?
N004 C00N C00X C013 179.5(5) . . . . ?
N005 C00H C01E C01A 179.6(5) . . . . ?
N007 C00L C00Z C010 177.8(5) . . . . ?
N008 C00P C016 C00S -179.4(5) . . . . ?
N009 C00U C01F C01L 179.1(6) . . . . ?
N00A C00M C00U N009 0.2(6) . . . . ?
N00A C00M C00U C01F 178.9(5) . . . . ?
N00A C00M C012 C01I -179.3(6) . . . . ?
N00B C015 C017 C01K 179.6(5) . . . . ?
N00C C00V C015 N00B -0.9(5) . . . . ?
N00C C00V C015 C017 179.4(5) . . . . ?
N00C C00V C01G C01J -178.7(5) . . . . ?
N00D C00G C00H N005 -1.2(5) . . . . ?
N00D C00G C00H C01E 178.4(5) . . . . ?
N00D C00G C019 C014 -177.6(5) . . . . ?
N00E C00K C00L N007 0.4(6) . . . . ?
N00E C00K C00L C00Z -179.7(5) . . . . ?
N00E C00K C00W C01D -178.8(6) . . . . ?
N00F C00O C00Q N006 2.2(5) . . . . ?
N00F C00O C00Q C00I -177.5(5) . . . . ?
N00F C00O C01B C01H 179.2(5) . . . . ?
C00G N00D C018 N005 0.3(6) . . . . ?
C00G C00H C01E C01A 0.1(8) . . . . ?
C00H N005 C018 N00D -1.1(6) . . . . ?
C00H C00G C019 C014 1.8(7) . . . . ?
C00I C011 C01H C01B 0.0(9) . . . . ?
C00J N009 C00U C00M -0.1(6) . . . . ?
C00J N009 C00U C01F -178.6(6) . . . . ?
C00J N00A C00M C00U -0.2(6) . . . . ?
C00J N00A C00M C012 -178.8(6) . . . . ?
C00K N00E C00T N007 0.0(6) . . . . ?
C00K C00L C00Z C010 -2.1(8) . . . . ?
C00K C00W C01D C010 -0.9(9) . . . . ?
C00L N007 C00T N00E 0.2(6) . . . . ?
C00L C00K C00W C01D 1.1(8) . . . . ?
C00L C00Z C010 C01D 2.3(9) . . . . ?
C00M N00A C00J N009 0.2(6) . . . . ?
C00M C00U C01F C01L 0.7(8) . . . . ?
C00M C012 C01I C01L -0.8(9) . . . . ?
C00N N004 C00R N008 0.1(6) . . . . ?
C00N C00P C016 C00S -0.1(7) . . . . ?
C00N C00X C013 C00S 1.4(8) . . . . ?
C00O N00F C01C N006 0.5(6) . . . . ?
C00O C01B C01H C011 -1.2(8) . . . . ?
C00P N008 C00R N004 -0.5(6) . . . . ?
C00P C00N C00X C013 -0.2(8) . . . . ?
C00Q N006 C01C N00F 0.8(6) . . . . ?
C00Q C00I C011 C01H 1.9(8) . . . . ?
C00Q C00O C01B C01H 0.5(7) . . . . ?
C00R N004 C00N C00P 0.4(5) . . . . ?
C00R N004 C00N C00X -179.3(5) . . . . ?
C00R N008 C00P C00N 0.7(5) . . . . ?
C00R N008 C00P C016 -179.9(5) . . . . ?
C00T N007 C00L C00K -0.3(5) . . . . ?
C00T N007 C00L C00Z 179.8(6) . . . . ?
C00T N00E C00K C00L -0.2(6) . . . . ?
C00T N00E C00K C00W 179.6(6) . . . . ?
C00U N009 C00J N00A 0.0(6) . . . . ?
C00U C00M C012 C01I 2.3(8) . . . . ?
C00U C01F C01L C01I 0.8(9) . . . . ?
C00V N00C C00Y N00B 0.7(6) . . . . ?
C00V C015 C017 C01K -0.8(8) . . . . ?
C00V C01G C01J C01K -0.6(8) . . . . ?
C00W C00K C00L N007 -179.5(5) . . . . ?
C00W C00K C00L C00Z 0.4(8) . . . . ?
C00X C00N C00P N008 179.0(4) . . . . ?
C00X C00N C00P C016 -0.5(7) . . . . ?
C00Y N00B C015 C00V 1.2(5) . . . . ?
C00Y N00B C015 C017 -179.1(5) . . . . ?
C00Y N00C C00V C015 0.2(5) . . . . ?
C00Y N00C C00V C01G -179.8(5) . . . . ?
C00Z C010 C01D C00W -0.8(9) . . . . ?
C011 C00I C00Q N006 177.8(5) . . . . ?
C011 C00I C00Q C00O -2.6(8) . . . . ?
C012 C00M C00U N009 178.9(5) . . . . ?
C012 C00M C00U C01F -2.3(8) . . . . ?
C012 C01I C01L C01F -0.7(10) . . . . ?
C013 C00S C016 C00P 1.3(8) . . . . ?
C014 C01A C01E C00H 0.3(8) . . . . ?
C015 N00B C00Y N00C -1.2(6) . . . . ?
C015 C00V C01G C01J 1.3(8) . . . . ?
C015 C017 C01K C01J 1.5(8) . . . . ?
C016 C00S C013 C00X -2.0(8) . . . . ?
C018 N005 C00H C00G 1.4(5) . . . . ?
C018 N005 C00H C01E -178.2(6) . . . . ?
C018 N00D C00G C00H 0.6(5) . . . . ?
C018 N00D C00G C019 -179.9(5) . . . . ?
C019 C00G C00H N005 179.2(4) . . . . ?
C019 C00G C00H C01E -1.2(7) . . . . ?
C019 C014 C01A C01E 0.4(9) . . . . ?
C01A C014 C019 C00G -1.5(8) . . . . ?
C01B C00O C00Q N006 -178.9(4) . . . . ?
C01B C00O C00Q C00I 1.4(8) . . . . ?
C01C N006 C00Q C00I 177.9(6) . . . . ?
C01C N006 C00Q C00O -1.8(6) . . . . ?
C01C N00F C00O C00Q -1.7(5) . . . . ?
C01C N00F C00O C01B 179.6(5) . . . . ?
C01G C00V C015 N00B 179.1(4) . . . . ?
C01G C00V C015 C017 -0.6(8) . . . . ?
C01G C01J C01K C017 -0.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.512
_oxdiff_exptl_absorpt_empirical_full_min 0.541
