# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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-4-Co
_database_code_depnum_ccdc_archive 'CCDC 1849807'
_audit_update_record             
;
2018-06-16 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZIF-4-Co
_chemical_formula_moiety         'C7.50 H9.50 Co N4.50 O0.50'
_chemical_formula_sum            'C7.50 H9.50 Co N4.50 O0.50'
_chemical_formula_weight         229.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C6 N4 H6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.7957(5)
_cell_length_b                   15.5641(5)
_cell_length_c                   18.4453(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4247.6(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9480
_cell_measurement_theta_min      2.8540
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 19 -14 0.3873
-13 12 14 0.3715
-11 -11 18 0.2279
-8 1 -24 0.2886
5 -13 20 0.2449
-5 -3 25 0.2669
5 -21 2 0.4181
-14 -12 13 0.2321
-18 0 13 0.2517
-16 -8 13 0.2117
-20 -1 -6 0.2247
-20 -7 -4 0.1986
20 1 6 0.1115
-11 18 3 0.3687
-7 20 -8 0.3856
-4 0 -26 0.2719
1 22 0 0.3404
-14 -3 19 0.2317
13 -3 -20 0.2230
12 -11 -17 0.2444
5 -1 -25 0.2552
5 -12 -21 0.2701
-13 -2 -20 0.2427
-13 -10 -17 0.2369
-16 -2 -16 0.2279
-16 -9 -13 0.2218
10 -10 19 0.1951
16 1 16 0.1515
14 -8 16 0.1606

_exptl_crystal_size_max          0.819
_exptl_crystal_size_mid          0.576
_exptl_crystal_size_min          0.34
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7330 18.6117 -13.7516 0.1176 0.3128 0.9425
-13.0256 11.9844 13.9435 -0.8685 -0.2440 0.4023
-11.0466 -11.0851 18.0134 -0.7299 -0.2337 -0.6553
-8.1527 0.9434 -23.9746 0.0982 0.9686 0.2368
5.0861 -13.0056 20.0183 -0.0841 -0.6670 -0.7423
-4.9535 -3.0191 24.9793 -0.6508 -0.6724 -0.3500
5.0004 -21.0477 2.0660 0.2900 -0.0128 -0.9480
-14.0920 -12.1083 13.0225 -0.7586 0.0101 -0.6614
-18.0972 -0.0863 12.9834 -0.9932 0.0075 -0.1307
-16.0991 -8.1045 13.0095 -0.8648 0.0252 -0.4853
-20.1870 -1.1145 -5.9905 -0.7237 0.6849 -0.0180
-19.5721 -6.6768 -4.1905 -0.6997 0.6574 -0.2798
20.2611 0.8374 6.0511 0.7272 -0.6864 0.0053
-11.0371 18.0086 2.9374 -0.6166 0.0182 0.7649
-6.8185 19.7096 -7.6743 -0.2544 0.2501 0.9342
-3.5898 -0.3877 -25.6219 0.3263 0.9247 0.1959
1.3787 21.9047 -0.0763 -0.0660 -0.2109 0.9753
-14.0490 -3.0714 18.9861 -0.9186 -0.2601 -0.3103
13.0235 -2.9563 -19.9654 0.9283 0.3661 0.0497
12.0085 -10.9883 -16.9431 0.8759 0.3579 -0.3337
4.9444 -0.9953 -24.9663 0.6731 0.7053 0.1715
4.9345 -12.0321 -20.9354 0.6611 0.6650 -0.3530
-13.1850 -2.0911 -19.9700 -0.1681 0.9826 0.0634
-13.1919 -10.1177 -16.9476 -0.1785 0.9503 -0.3188
-16.1943 -2.1041 -15.9750 -0.3672 0.9239 0.0262
-16.1990 -9.1272 -12.9559 -0.3832 0.8834 -0.3114
10.1297 -9.9689 19.0100 0.1273 -0.7792 -0.5940
16.1921 1.1005 15.9782 0.3728 -0.9157 -0.0708
14.1554 -7.9426 16.0073 0.3389 -0.7936 -0.4748

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.480
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  24.00   1.00    5.00    --  -27.51 -99.00  30.00   31
  2  ω     -2.00  90.00   1.00    5.00    --   26.41  57.00  90.00   92
  3  ω     47.00 106.00   1.00    5.00    --   26.41  77.00 -30.00   59
  4  ω     41.00 106.00   1.00    5.00    --   26.41 179.00 -90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416494000
_diffrn_orient_matrix_UB_12      -0.0056982000
_diffrn_orient_matrix_UB_13      -0.0184841000
_diffrn_orient_matrix_UB_21      -0.0237887000
_diffrn_orient_matrix_UB_22      -0.0082453000
_diffrn_orient_matrix_UB_23      -0.0326342000
_diffrn_orient_matrix_UB_31      0.0009480000
_diffrn_orient_matrix_UB_32      0.0444344000
_diffrn_orient_matrix_UB_33      -0.0084515000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             5088
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+8.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C21(H21), C22A(H22A), C23A(H23A), C31(H31),
 C32(H32), C33(H33), C41(H41), C42(H42), C43(H43), C01(H01)
3.b Idealised Me refined as rotating group:
 C02(H02A,H02B,H02C), C03(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.52781(3) 0.35185(2) 0.31881(2) 0.02061(11) Uani 1 1 d . . . . .
Co2 Co 0.21464(3) 0.14060(2) 0.39593(2) 0.02037(11) Uani 1 1 d . . . . .
N11 N 0.46493(16) 0.24672(15) 0.35412(12) 0.0234(5) Uani 1 1 d . . . . .
N12 N 0.34461(16) 0.16577(15) 0.38123(12) 0.0232(5) Uani 1 1 d . . . . .
N21 N 0.61306(18) 0.38710(16) 0.39565(12) 0.0260(5) Uani 1 1 d . . . . .
N22 N 0.68568(17) 0.38776(15) 0.50210(13) 0.0246(5) Uani 1 1 d . . . . .
N31 N 0.43428(17) 0.44244(15) 0.30612(13) 0.0248(5) Uani 1 1 d . . . . .
N32 N 0.33606(16) 0.54576(15) 0.33637(13) 0.0243(5) Uani 1 1 d . . . . .
N41 N 0.58512(16) 0.32680(15) 0.22408(12) 0.0227(5) Uani 1 1 d . . . . .
N42 N 0.65074(16) 0.24633(14) 0.13833(12) 0.0222(5) Uani 1 1 d . . . . .
C11 C 0.37482(19) 0.24147(17) 0.35773(14) 0.0233(5) Uani 1 1 d . . . . .
H11 H 0.335897 0.287508 0.344720 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4955(2) 0.16804(19) 0.37823(16) 0.0270(6) Uani 1 1 d . . . . .
H12 H 0.557002 0.151197 0.382508 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4225(2) 0.11869(19) 0.39482(16) 0.0281(6) Uani 1 1 d . . . . .
H13 H 0.424409 0.061497 0.412739 0.034 Uiso 1 1 calc R . . . .
C21 C 0.62371(19) 0.35049(17) 0.46036(14) 0.0223(5) Uani 1 1 d . . . . .
H21 H 0.589860 0.301802 0.475455 0.027 Uiso 1 1 calc R . . . .
C22A C 0.6710(3) 0.4565(3) 0.39758(18) 0.0480(10) Uani 1 1 d . U . . .
H22A H 0.678425 0.497703 0.360044 0.058 Uiso 1 1 calc R . . . .
C23A C 0.7158(3) 0.4564(2) 0.46192(18) 0.0439(9) Uani 1 1 d . U . . .
H23A H 0.760283 0.496808 0.476602 0.053 Uiso 1 1 calc R . . . .
C31 C 0.40002(19) 0.49154(17) 0.35872(14) 0.0237(5) Uani 1 1 d . . . . .
H31 H 0.419475 0.488147 0.407713 0.028 Uiso 1 1 calc R . . . .
C32 C 0.3899(2) 0.46831(19) 0.24462(16) 0.0330(7) Uani 1 1 d . . . . .
H32 H 0.399269 0.446003 0.197276 0.040 Uiso 1 1 calc R . . . .
C33 C 0.3304(2) 0.53102(19) 0.26265(16) 0.0326(7) Uani 1 1 d . . . . .
H33 H 0.291309 0.560046 0.229964 0.039 Uiso 1 1 calc R . . . .
C41 C 0.60807(19) 0.24790(17) 0.20233(15) 0.0228(5) Uani 1 1 d . . . . .
H41 H 0.595311 0.197627 0.229691 0.027 Uiso 1 1 calc R . . . .
C42 C 0.6162(2) 0.38018(19) 0.17017(17) 0.0325(7) Uani 1 1 d . . . . .
H42 H 0.611473 0.441049 0.169778 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6547(2) 0.3312(2) 0.11751(17) 0.0331(7) Uani 1 1 d . . . . .
H43 H 0.680197 0.352149 0.073649 0.040 Uiso 1 1 calc R . . . .
O01 O 0.7160(2) 0.3511(2) -0.0777(3) 0.0839(13) Uani 1 1 d . . . . .
N01 N 0.8373(2) 0.2658(3) -0.09901(17) 0.0526(9) Uani 1 1 d . . . . .
C01 C 0.7840(3) 0.3120(3) -0.0577(3) 0.0593(11) Uani 1 1 d . . . . .
H01 H 0.799130 0.315625 -0.007722 0.071 Uiso 1 1 calc R . . . .
C02 C 0.8113(5) 0.2516(5) -0.1734(3) 0.104(2) Uani 1 1 d . . . . .
H02A H 0.797276 0.190607 -0.180552 0.155 Uiso 1 1 calc GR . . . .
H02B H 0.861113 0.268170 -0.205492 0.155 Uiso 1 1 calc GR . . . .
H02C H 0.757833 0.286222 -0.184704 0.155 Uiso 1 1 calc GR . . . .
C03 C 0.9119(3) 0.2159(4) -0.0714(2) 0.0672(14) Uani 1 1 d . . . . .
H03A H 0.923773 0.232226 -0.020991 0.101 Uiso 1 1 calc GR . . . .
H03B H 0.965821 0.227016 -0.100807 0.101 Uiso 1 1 calc GR . . . .
H03C H 0.896739 0.154709 -0.073708 0.101 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 1.992(2) . ?
Co1 N21 1.975(2) . ?
Co1 N31 1.989(2) . ?
Co1 N41 1.981(2) . ?
Co2 N12 1.981(2) . ?
Co2 N22 1.979(2) 4_456 ?
Co2 N32 1.987(2) 8_655 ?
Co2 N42 2.000(2) 6_556 ?
N11 C11 1.337(4) . ?
N11 C12 1.379(4) . ?
N12 C11 1.333(3) . ?
N12 C13 1.388(4) . ?
N21 C21 1.332(3) . ?
N21 C22A 1.380(4) . ?
N22 C21 1.330(4) . ?
N22 C23A 1.374(4) . ?
N31 C31 1.335(3) . ?
N31 C32 1.371(4) . ?
N32 C31 1.333(3) . ?
N32 C33 1.382(4) . ?
N41 C41 1.336(3) . ?
N41 C42 1.375(4) . ?
N42 C41 1.339(3) . ?
N42 C43 1.377(4) . ?
C12 C13 1.361(4) . ?
C22A C23A 1.359(5) . ?
C32 C33 1.355(4) . ?
C42 C43 1.360(4) . ?
O01 C01 1.233(6) . ?
N01 C01 1.312(5) . ?
N01 C02 1.442(6) . ?
N01 C03 1.441(5) . ?

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
N21 Co1 N11 106.97(10) . . ?
N21 Co1 N31 109.38(10) . . ?
N21 Co1 N41 114.47(10) . . ?
N31 Co1 N11 107.20(10) . . ?
N41 Co1 N11 109.07(9) . . ?
N41 Co1 N31 109.48(10) . . ?
N12 Co2 N32 115.96(10) . 8_655 ?
N12 Co2 N42 104.65(10) . 6_556 ?
N22 Co2 N12 112.60(10) 4_456 . ?
N22 Co2 N32 106.15(10) 4_456 8_655 ?
N22 Co2 N42 112.41(10) 4_456 6_556 ?
N32 Co2 N42 104.96(10) 8_655 6_556 ?
C11 N11 Co1 122.15(19) . . ?
C11 N11 C12 104.9(2) . . ?
C12 N11 Co1 133.0(2) . . ?
C11 N12 Co2 123.0(2) . . ?
C11 N12 C13 104.3(2) . . ?
C13 N12 Co2 132.56(19) . . ?
C21 N21 Co1 126.9(2) . . ?
C21 N21 C22A 103.8(2) . . ?
C22A N21 Co1 129.3(2) . . ?
C21 N22 Co2 127.01(19) . 4_556 ?
C21 N22 C23A 104.5(2) . . ?
C23A N22 Co2 128.0(2) . 4_556 ?
C31 N31 Co1 125.76(19) . . ?
C31 N31 C32 104.6(2) . . ?
C32 N31 Co1 129.68(19) . . ?
C31 N32 Co2 124.55(19) . 8_665 ?
C31 N32 C33 104.0(2) . . ?
C33 N32 Co2 130.1(2) . 8_665 ?
C41 N41 Co1 123.69(18) . . ?
C41 N41 C42 104.7(2) . . ?
C42 N41 Co1 131.5(2) . . ?
C41 N42 Co2 121.09(18) . 6_656 ?
C41 N42 C43 104.4(2) . . ?
C43 N42 Co2 132.93(19) . 6_656 ?
N12 C11 N11 113.9(3) . . ?
C13 C12 N11 108.2(3) . . ?
C12 C13 N12 108.7(3) . . ?
N22 C21 N21 114.4(2) . . ?
C23A C22A N21 108.9(3) . . ?
C22A C23A N22 108.3(3) . . ?
N32 C31 N31 114.0(2) . . ?
C33 C32 N31 108.6(3) . . ?
C32 C33 N32 108.8(3) . . ?
N41 C41 N42 113.7(2) . . ?
C43 C42 N41 108.6(3) . . ?
C42 C43 N42 108.7(3) . . ?
C01 N01 C02 118.4(4) . . ?
C01 N01 C03 123.4(4) . . ?
C03 N01 C02 117.2(4) . . ?
O01 C01 N01 126.0(5) . . ?

_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.909
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
####################################################################### 
# 
# 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-62-Zn-bim_0-35
_database_code_depnum_ccdc_archive 'CCDC 1849816'
_audit_update_record             
;
2018-06-16 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZIF-62-Zn-bim0.35
_chemical_formula_moiety         'C7 H6.50 N4 Zn'
_chemical_formula_sum            'C7 H6.50 N4 Zn'
_chemical_formula_weight         212.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn N2 C5 H3'
_chemical_oxdiff_usercomment     'MK06 ZIF-62'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4567(8)
_cell_length_b                   15.5793(8)
_cell_length_c                   18.1340(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4366.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3900
_cell_measurement_theta_min      2.8540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 16 12 0.0932
11 7 21 0.1385
14 -16 -9 0.0992
6 -16 -17 0.1070
-16 0 -17 0.1519
-14 15 7 0.0933
11 8 20 0.1366
16 5 17 0.1408
18 -9 -9 0.1051
17 -10 -11 0.1037
10 -12 -18 0.1114
-15 11 13 0.0653
-11 2 22 0.1052
-16 -11 -12 0.1287
20 7 -4 0.1716
11 11 18 0.1396
15 1 -19 0.1619
-2 -18 14 0.1659
3 -9 23 0.1201
5 21 -2 0.1598
0 14 -20 0.1707
11 -9 19 0.1088
-8 20 -7 0.1511
17 -14 2 0.1016
-14 15 -7 0.1375
21 1 -8 0.1397
-14 -16 5 0.1640
-13 -15 -10 0.1373
-6 21 -3 0.1440
2 18 14 0.1327
17 9 -12 0.1721
-7 -16 -15 0.1220
-6 -5 24 0.1160
4 21 -6 0.1578
-17 13 -5 0.1299
-4 8 -23 0.1707

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.173
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.4220 16.0553 12.4324 -0.1937 -0.7981 0.5705
10.5817 6.9562 20.8148 0.0387 0.1948 0.9801
13.5065 -15.5750 -8.5898 0.2155 0.8959 -0.3885
5.6912 -15.6306 -16.6563 0.1524 0.6175 -0.7717
-16.1369 -0.4691 -17.1652 -0.1279 -0.5654 -0.8148
-14.3936 15.2708 7.2458 -0.2207 -0.9196 0.3251
10.8373 8.1157 20.0515 -0.0227 0.1879 0.9819
15.8340 4.9824 16.5709 -0.0450 0.4719 0.8805
18.2943 -9.2998 -8.7235 -0.0781 0.9774 -0.1962
16.6709 -10.2885 -11.3070 -0.0743 0.9428 -0.3250
9.7571 -12.1458 -17.9535 -0.0541 0.7276 -0.6838
-14.9664 11.0181 13.4484 0.0698 -0.8975 0.4354
-10.9888 1.9997 21.9860 0.5232 -0.6110 0.5959
-15.9932 -11.0018 -12.0114 0.3606 -0.3908 -0.8530
19.9876 7.0022 -3.9824 -0.5966 0.7174 0.3089
10.9973 11.0013 18.0061 -0.1722 0.1517 0.9746
14.9870 1.0005 -18.9830 -0.6225 0.7041 -0.3777
-1.9893 -17.9843 13.9802 0.9699 0.1776 0.0712
3.0085 -8.9863 22.9855 0.7629 0.1675 0.6205
4.9908 20.9864 -1.9815 -0.8708 -0.1746 0.4272
-0.0105 13.9848 -19.9816 -0.9220 -0.1531 -0.3776
11.0037 -8.9841 18.9916 0.5768 0.5197 0.6097
-8.0046 19.9805 -6.9872 -0.7689 -0.6661 0.0478
16.9972 -13.9824 1.9985 0.3307 0.9530 0.0429
-14.0004 14.9816 -6.9941 -0.5090 -0.8207 -0.1419
20.9878 1.0059 -7.9844 -0.4735 0.8924 0.0734
-13.9873 -15.9930 4.9789 0.8672 -0.3069 -0.3648
-12.9927 -14.9971 -10.0135 0.5086 -0.2030 -0.8218
-6.0046 20.9817 -2.9871 -0.7488 -0.6238 0.2290
1.9980 17.9915 14.0079 -0.3928 -0.3292 0.8472
16.9859 8.9974 -11.9792 -0.7954 0.5994 0.0411
-6.9967 -15.9953 -15.0088 0.3642 0.0907 -0.9155
-5.9883 -4.9927 23.9830 0.7545 -0.2845 0.5975
3.9900 20.9850 -5.9804 -0.9402 -0.1943 0.2810
-16.9978 12.9824 -4.9980 -0.3561 -0.9181 -0.1612
-4.0078 7.9867 -22.9867 -0.7135 -0.1901 -0.6555

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.496
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  88.00   1.00   27.50    --   19.08  77.00  60.00   28
  2  ω    -11.00  76.00   1.00   27.50    --   19.08  77.00 -60.00   87
  3  ω     15.00  52.00   1.00   27.50    --   19.08  77.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129645000
_diffrn_orient_matrix_UB_12      -0.0364599000
_diffrn_orient_matrix_UB_13      0.0206329000
_diffrn_orient_matrix_UB_21      0.0413521000
_diffrn_orient_matrix_UB_22      -0.0186676000
_diffrn_orient_matrix_UB_23      -0.0054254000
_diffrn_orient_matrix_UB_31      0.0150230000
_diffrn_orient_matrix_UB_32      0.0198822000
_diffrn_orient_matrix_UB_33      0.0328039000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3676
_reflns_number_total             5327
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.022
_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)+(0.0601P)²+6.6894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C23B-C22B \\sim C23A-C22A
 with sigma of 0.02
 N21-C22A \\sim N21-C22B
 with sigma of 0.02
 N22-C23A \\sim N22-C23B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C22B \\sim C23A \\sim C23B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: H12(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C22A(0.5) H22A(0.5) C22B(0.5) H22B(0.5) C23A(0.5)
 H23A(0.5) C23B(0.5) H23B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C31(H31), C32(H32),
 C33(H33), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50529(3) 0.33677(3) 0.31226(3) 0.04092(15) Uani 1 1 d . . . . .
Zn2 Zn 0.20057(3) 0.13750(3) 0.40756(3) 0.04086(15) Uani 1 1 d . . . . .
N11 N 0.4407(2) 0.2372(2) 0.35350(18) 0.0400(8) Uani 1 1 d . . . . .
N12 N 0.3242(2) 0.1632(2) 0.3893(2) 0.0452(8) Uani 1 1 d . . . . .
N21 N 0.5981(2) 0.3673(3) 0.3824(2) 0.0505(9) Uani 1 1 d D . . . .
N22 N 0.6731(2) 0.3784(3) 0.4874(2) 0.0487(9) Uani 1 1 d D . . . .
N31 N 0.4201(2) 0.4320(2) 0.30559(18) 0.0413(8) Uani 1 1 d . . . . .
N32 N 0.3357(2) 0.5367(2) 0.3474(2) 0.0460(8) Uani 1 1 d . . . . .
N41 N 0.5579(2) 0.3094(2) 0.21606(19) 0.0444(8) Uani 1 1 d . . . . .
N42 N 0.6323(2) 0.2356(2) 0.13227(17) 0.0383(7) Uani 1 1 d . . . . .
C11 C 0.3546(2) 0.2355(3) 0.3608(2) 0.0371(9) Uani 1 1 d . . . . .
H11 H 0.318440 0.282004 0.346822 0.044 Uiso 1 1 calc R . . . .
C12 C 0.4678(3) 0.1602(3) 0.3812(3) 0.0539(12) Uani 1 1 d . . . . .
H12 H 0.526168 0.141628 0.384440 0.065 Uiso 0.5 1 calc R . P A 2
C13 C 0.3974(3) 0.1145(3) 0.4035(3) 0.0645(15) Uani 1 1 d . . . . .
H13 H 0.398270 0.058946 0.425066 0.077 Uiso 0.5 1 calc R . P B 2
C14 C 0.4085(7) 0.0408(6) 0.4523(5) 0.061(3) Uani 0.5 1 d . . P C 1
H14 H 0.360152 0.014669 0.475573 0.073 Uiso 0.5 1 calc R . P C 1
C15 C 0.4894(8) 0.0106(6) 0.4634(5) 0.060(3) Uani 0.5 1 d . . P C 1
H15 H 0.497390 -0.041974 0.489069 0.072 Uiso 0.5 1 calc R . P C 1
C16 C 0.5615(8) 0.0558(8) 0.4376(7) 0.078(4) Uani 0.5 1 d . . P C 1
H16 H 0.617159 0.032200 0.446689 0.094 Uiso 0.5 1 calc R . P C 1
C17 C 0.5568(8) 0.1337(7) 0.3993(6) 0.070(3) Uani 0.5 1 d . . P C 1
H17 H 0.606308 0.166361 0.386102 0.083 Uiso 0.5 1 calc R . P C 1
C21 C 0.6039(3) 0.3516(3) 0.4530(2) 0.0423(10) Uani 1 1 d . . . . .
H21 H 0.559355 0.321827 0.478423 0.051 Uiso 1 1 calc R . . . .
C22A C 0.6841(7) 0.3803(10) 0.3636(8) 0.077(4) Uani 0.5 1 d D U P D 1
H22A H 0.706814 0.383408 0.315028 0.092 Uiso 0.5 1 calc R . P D 1
C22B C 0.6604(9) 0.4284(10) 0.3730(9) 0.092(4) Uani 0.5 1 d D U P D 2
H22B H 0.672000 0.458157 0.328367 0.110 Uiso 0.5 1 calc R . P D 2
C23A C 0.7297(8) 0.3878(10) 0.4266(7) 0.076(4) Uani 0.5 1 d D U P D 1
H23A H 0.790243 0.397826 0.429647 0.092 Uiso 0.5 1 calc R . P D 1
C23B C 0.7032(10) 0.4400(11) 0.4377(8) 0.094(4) Uani 0.5 1 d D U P D 2
H23B H 0.745922 0.482404 0.447323 0.112 Uiso 0.5 1 calc R . P D 2
C31 C 0.4003(3) 0.4849(3) 0.3609(2) 0.0416(9) Uani 1 1 d . . . . .
H31 H 0.430597 0.484877 0.406508 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3649(4) 0.4538(3) 0.2524(3) 0.0748(17) Uani 1 1 d . . . . .
H32 H 0.362894 0.428949 0.204598 0.090 Uiso 1 1 calc R . . . .
C33 C 0.3120(4) 0.5168(4) 0.2770(3) 0.0810(19) Uani 1 1 d . . . . .
H33 H 0.266313 0.542629 0.249968 0.097 Uiso 1 1 calc R . . . .
C41 C 0.5950(3) 0.2357(3) 0.1976(2) 0.0445(10) Uani 1 1 d . . . . .
H41 H 0.594753 0.186829 0.228979 0.053 Uiso 1 1 calc R . . . .
C42 C 0.5734(5) 0.3605(3) 0.1571(3) 0.082(2) Uani 1 1 d . . . . .
H42 H 0.556346 0.418871 0.152669 0.099 Uiso 1 1 calc R . . . .
C43 C 0.6175(4) 0.3149(3) 0.1051(3) 0.0758(18) Uani 1 1 d . . . . .
H43 H 0.634763 0.335347 0.058000 0.091 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 1.991(3) . ?
Zn1 N21 1.975(4) . ?
Zn1 N31 1.987(3) . ?
Zn1 N41 1.971(3) . ?
Zn2 N12 1.980(4) . ?
Zn2 N22 1.968(4) 3_456 ?
Zn2 N32 1.992(4) 7_655 ?
Zn2 N42 1.993(3) 6_556 ?
N11 C11 1.337(5) . ?
N11 C12 1.366(5) . ?
N12 C11 1.326(5) . ?
N12 C13 1.385(6) . ?
N21 C21 1.306(5) . ?
N21 C22A 1.387(11) . ?
N21 C22B 1.366(11) . ?
N22 C21 1.306(5) . ?
N22 C23A 1.416(10) . ?
N22 C23B 1.396(11) . ?
N31 C31 1.334(5) . ?
N31 C32 1.332(6) . ?
N32 C31 1.307(5) . ?
N32 C33 1.363(6) . ?
N41 C41 1.327(5) . ?
N41 C42 1.355(6) . ?
N42 C41 1.317(5) . ?
N42 C43 1.350(6) . ?
C12 C13 1.362(7) . ?
C12 C17 1.473(12) . ?
C13 C14 1.460(11) . ?
C14 C15 1.350(14) . ?
C15 C16 1.399(17) . ?
C16 C17 1.401(16) . ?
C22A C23A 1.346(13) . ?
C22B C23B 1.358(13) . ?
C32 C33 1.352(7) . ?
C42 C43 1.363(7) . ?

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
N21 Zn1 N11 108.06(14) . . ?
N21 Zn1 N31 109.92(16) . . ?
N31 Zn1 N11 105.80(14) . . ?
N41 Zn1 N11 111.76(14) . . ?
N41 Zn1 N21 108.81(15) . . ?
N41 Zn1 N31 112.38(14) . . ?
N12 Zn2 N32 109.83(15) . 7_655 ?
N12 Zn2 N42 107.22(14) . 6_556 ?
N22 Zn2 N12 113.31(15) 3_456 . ?
N22 Zn2 N32 111.72(16) 3_456 7_655 ?
N22 Zn2 N42 109.47(14) 3_456 6_556 ?
N32 Zn2 N42 104.86(14) 7_655 6_556 ?
C11 N11 Zn1 123.5(3) . . ?
C11 N11 C12 104.5(4) . . ?
C12 N11 Zn1 131.9(3) . . ?
C11 N12 Zn2 125.4(3) . . ?
C11 N12 C13 104.4(4) . . ?
C13 N12 Zn2 130.3(3) . . ?
C21 N21 Zn1 129.5(3) . . ?
C21 N21 C22A 101.6(7) . . ?
C21 N21 C22B 101.7(7) . . ?
C22A N21 Zn1 125.0(7) . . ?
C22B N21 Zn1 126.9(7) . . ?
C21 N22 Zn2 126.8(3) . 3_556 ?
C21 N22 C23A 99.6(6) . . ?
C21 N22 C23B 100.6(7) . . ?
C23A N22 Zn2 129.3(6) . 3_556 ?
C31 N31 Zn1 124.6(3) . . ?
C32 N31 Zn1 131.2(3) . . ?
C32 N31 C31 103.9(4) . . ?
C31 N32 Zn2 126.8(3) . 7_665 ?
C31 N32 C33 103.9(4) . . ?
C33 N32 Zn2 128.1(3) . 7_665 ?
C41 N41 Zn1 126.1(3) . . ?
C41 N41 C42 103.5(4) . . ?
C42 N41 Zn1 130.1(3) . . ?
C41 N42 Zn2 123.9(3) . 6_656 ?
C41 N42 C43 104.7(4) . . ?
C43 N42 Zn2 131.3(3) . 6_656 ?
N12 C11 N11 114.1(4) . . ?
N11 C12 C17 127.9(6) . . ?
C13 C12 N11 108.9(4) . . ?
C13 C12 C17 122.2(6) . . ?
N12 C13 C14 129.8(6) . . ?
C12 C13 N12 108.1(4) . . ?
C12 C13 C14 119.8(6) . . ?
C15 C14 C13 118.3(10) . . ?
C14 C15 C16 120.8(10) . . ?
C15 C16 C17 124.1(10) . . ?
C16 C17 C12 113.7(10) . . ?
N21 C21 N22 117.7(4) . . ?
C23A C22A N21 107.9(10) . . ?
C23B C22B N21 109.2(11) . . ?
C22A C23A N22 109.1(9) . . ?
C22B C23B N22 107.7(11) . . ?
N32 C31 N31 114.6(4) . . ?
N31 C32 C33 109.4(5) . . ?
C32 C33 N32 108.2(4) . . ?
N42 C41 N41 114.6(4) . . ?
N41 C42 C43 109.1(4) . . ?
N42 C43 C42 108.0(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 305.6 74.3 ?
2 0.000 0.500 1.000 305.6 74.3 ?
3 0.500 0.000 0.000 305.6 74.3 ?
4 0.500 0.500 0.500 305.6 74.3 ?


_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 1.074
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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-62-Co-bim_0-30
_database_code_depnum_ccdc_archive 'CCDC 1849817'
_audit_update_record             
;
2018-06-16 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZIF-62-Co-bim0.30
_chemical_formula_moiety         'C7 H6.50 Co N4'
_chemical_formula_sum            'C7 H6.50 Co N4'
_chemical_formula_weight         205.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N4 C7 H7'
_chemical_oxdiff_usercomment     'MK93 - ZIF-62(Co)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4329(12)
_cell_length_b                   15.6983(9)
_cell_length_c                   18.1310(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4392.6(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2190
_cell_measurement_theta_min      2.8150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 -11 -8 0.1332
13 16 -10 0.1053
-14 -14 10 0.1488
0 -22 3 0.1804
13 -17 -5 0.1352
16 6 16 0.0564
-15 -8 16 0.1781
-1 -17 -16 0.1447
-6 13 19 0.1752
-13 12 15 0.1706
-15 15 4 0.1723
-16 5 -16 0.1169
-7 17 -15 0.1301
-17 12 -8 0.1349
-16 -9 -14 0.0992
-10 -6 -22 0.1269
13 6 -19 0.1476

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.165
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17.4753 -11.2898 -7.9205 -0.2304 0.7860 0.5737
13.0093 15.6993 -9.5259 0.1120 -0.3492 0.9303
-14.0944 -14.4920 9.9415 -0.0918 0.2808 -0.9554
-0.1346 -21.9342 3.3770 -0.2573 0.8475 -0.4642
13.1688 -17.1628 -4.6653 -0.2755 0.9278 0.2516
16.0895 6.4386 15.5377 0.8595 0.2536 0.4438
-14.7949 -8.2420 16.1301 0.2180 0.0730 -0.9732
-1.0312 -17.0039 -16.0175 -0.8537 0.5009 -0.0738
-5.9743 13.0027 19.0185 0.7956 -0.4959 -0.3092
-12.9812 12.0040 15.0177 0.5471 -0.6545 -0.5169
-14.9863 15.0075 4.0145 0.1922 -0.8947 -0.3468
-16.0123 5.0071 -16.0009 -0.6804 -0.6863 -0.2236
-6.9939 17.0107 -14.9959 -0.3217 -0.9159 0.3111
-16.9991 12.0087 -7.9927 -0.2991 -0.9161 -0.2695
-16.0270 -8.9990 -14.0080 -0.8494 -0.1446 -0.5146
-10.0266 -5.9971 -22.0118 -0.9939 -0.1719 -0.1010
12.9992 6.0041 -19.0093 -0.3791 -0.0523 0.9156

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 111.00   1.00   40.00    --   37.46 179.00-150.00   65
  2  ω     41.00  85.00   1.00   40.00    --   37.46  57.00-180.00   44
  3  ω     34.00  95.00   1.00   40.00    --   37.46  77.00 -90.00   61
  4  ω     34.00  59.00   1.00   40.00    --   37.46 179.00  60.00   25
  5  ω      7.00   9.00   1.00   40.00    --   37.46  77.00  60.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133757000
_diffrn_orient_matrix_UB_12      0.0169521000
_diffrn_orient_matrix_UB_13      0.0344432000
_diffrn_orient_matrix_UB_21      0.0238937000
_diffrn_orient_matrix_UB_22      -0.0376795000
_diffrn_orient_matrix_UB_23      0.0071899000
_diffrn_orient_matrix_UB_31      0.0368563000
_diffrn_orient_matrix_UB_32      0.0182913000
_diffrn_orient_matrix_UB_33      -0.0171840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             6396
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.5529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N21-C22A \\sim N21-C22B \\sim N22-C23B \\sim N22-C23A
 with sigma of 0.02
 C23A-C22A \\sim C23B-C22B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H12(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C22A(0.5) H22A(0.5) C22B(0.5) H22B(0.5) C23A(0.5)
 H23A(0.5) C23B(0.5) H23B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C31(H31), C32(H32),
 C33(H33), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50708(3) 0.33646(3) 0.31569(3) 0.04977(16) Uani 1 1 d . . . . .
Co2 Co 0.20126(3) 0.13612(3) 0.40260(3) 0.05068(16) Uani 1 1 d . . . . .
N11 N 0.44249(18) 0.23713(17) 0.35510(16) 0.0481(7) Uani 1 1 d . . . . .
N12 N 0.3255(2) 0.16123(19) 0.38670(19) 0.0534(7) Uani 1 1 d . . . . .
N21 N 0.5967(2) 0.3698(2) 0.38766(19) 0.0627(9) Uani 1 1 d D . . . .
N22 N 0.6711(2) 0.3813(2) 0.4932(2) 0.0663(9) Uani 1 1 d D . . . .
N31 N 0.4212(2) 0.42996(18) 0.30577(16) 0.0505(7) Uani 1 1 d . . . . .
N32 N 0.3363(2) 0.53732(18) 0.34292(19) 0.0553(8) Uani 1 1 d . . . . .
N41 N 0.5618(2) 0.30990(19) 0.22012(17) 0.0545(8) Uani 1 1 d . . . . .
N42 N 0.63526(19) 0.23504(18) 0.13621(16) 0.0488(7) Uani 1 1 d . . . . .
C11 C 0.3565(2) 0.2341(2) 0.36028(19) 0.0464(8) Uani 1 1 d . . . . .
H11 H 0.320288 0.280250 0.346241 0.056 Uiso 1 1 calc R . . . .
C12 C 0.4702(3) 0.1601(2) 0.3831(3) 0.0609(10) Uani 1 1 d . . . . .
H12 H 0.528752 0.142223 0.387863 0.073 Uiso 0.5 1 calc R . P A 2
C13 C 0.3986(3) 0.1141(3) 0.4028(3) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.399026 0.058750 0.424092 0.081 Uiso 0.5 1 calc R . P B 2
C14 C 0.4070(6) 0.0391(5) 0.4489(5) 0.065(2) Uani 0.5 1 d . . P C 1
H14 H 0.357604 0.011714 0.469244 0.078 Uiso 0.5 1 calc R . P C 1
C15 C 0.4887(7) 0.0093(5) 0.4619(5) 0.068(2) Uani 0.5 1 d . . P C 1
H15 H 0.496191 -0.042947 0.487507 0.081 Uiso 0.5 1 calc R . P C 1
C16 C 0.5611(7) 0.0543(6) 0.4382(5) 0.076(3) Uani 0.5 1 d . . P C 1
H16 H 0.617103 0.031371 0.447128 0.091 Uiso 0.5 1 calc R . P C 1
C17 C 0.5538(6) 0.1332(6) 0.4012(5) 0.068(2) Uani 0.5 1 d . . P C 1
H17 H 0.603378 0.166335 0.389265 0.081 Uiso 0.5 1 calc R . P C 1
C21 C 0.6057(2) 0.3507(2) 0.4568(2) 0.0530(9) Uani 1 1 d . . . . .
H21 H 0.564836 0.314674 0.480575 0.064 Uiso 1 1 calc R . . . .
C22A C 0.6831(6) 0.3866(8) 0.3671(5) 0.085(3) Uani 0.5 1 d D U P D 1
H22A H 0.705241 0.393140 0.318507 0.102 Uiso 0.5 1 calc R . P D 1
C22B C 0.6450(8) 0.4457(7) 0.3866(6) 0.100(4) Uani 0.5 1 d D U P D 2
H22B H 0.646430 0.485192 0.346919 0.120 Uiso 0.5 1 calc R . P D 2
C23A C 0.7278(6) 0.3915(9) 0.4314(5) 0.092(3) Uani 0.5 1 d D U P D 1
H23A H 0.788573 0.400395 0.434913 0.110 Uiso 0.5 1 calc R . P D 1
C23B C 0.6893(8) 0.4542(8) 0.4507(6) 0.099(4) Uani 0.5 1 d D U P D 2
H23B H 0.725661 0.500404 0.464345 0.119 Uiso 0.5 1 calc R . P D 2
C31 C 0.3995(2) 0.4832(2) 0.3595(2) 0.0515(8) Uani 1 1 d . . . . .
H31 H 0.427133 0.482737 0.406269 0.062 Uiso 1 1 calc R . . . .
C32 C 0.3689(4) 0.4526(3) 0.2489(3) 0.0886(16) Uani 1 1 d . . . . .
H32 H 0.368533 0.427594 0.201189 0.106 Uiso 1 1 calc R . . . .
C33 C 0.3178(4) 0.5167(3) 0.2718(3) 0.0922(18) Uani 1 1 d . . . . .
H33 H 0.274858 0.543706 0.242489 0.111 Uiso 1 1 calc R . . . .
C41 C 0.5951(2) 0.2349(2) 0.2006(2) 0.0510(8) Uani 1 1 d . . . . .
H41 H 0.590457 0.185460 0.230540 0.061 Uiso 1 1 calc R . . . .
C42 C 0.5836(4) 0.3612(3) 0.1634(3) 0.0904(18) Uani 1 1 d . . . . .
H42 H 0.569929 0.420135 0.160122 0.108 Uiso 1 1 calc R . . . .
C43 C 0.6277(4) 0.3165(3) 0.1119(3) 0.0861(17) Uani 1 1 d . . . . .
H43 H 0.649605 0.338230 0.066637 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 1.984(3) . ?
Co1 N21 1.973(4) . ?
Co1 N31 1.986(3) . ?
Co1 N41 1.972(3) . ?
Co2 N12 1.979(3) . ?
Co2 N22 1.966(4) 3_456 ?
Co2 N32 1.978(3) 7_655 ?
Co2 N42 1.986(3) 6_556 ?
N11 C11 1.331(4) . ?
N11 C12 1.379(5) . ?
N12 C11 1.329(4) . ?
N12 C13 1.380(5) . ?
N21 C21 1.297(5) . ?
N21 C22A 1.408(8) . ?
N21 C22B 1.405(9) . ?
N22 C21 1.299(5) . ?
N22 C23A 1.430(9) . ?
N22 C23B 1.407(9) . ?
N31 C31 1.326(4) . ?
N31 C32 1.356(5) . ?
N32 C31 1.327(4) . ?
N32 C33 1.359(6) . ?
N41 C41 1.332(4) . ?
N41 C42 1.349(5) . ?
N42 C41 1.322(4) . ?
N42 C43 1.358(5) . ?
C12 C13 1.369(6) . ?
C12 C17 1.397(9) . ?
C13 C14 1.449(9) . ?
C14 C15 1.365(12) . ?
C15 C16 1.390(14) . ?
C16 C17 1.413(13) . ?
C22A C23A 1.358(12) . ?
C22B C23B 1.354(12) . ?
C32 C33 1.344(6) . ?
C42 C43 1.353(6) . ?

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
N11 Co1 N31 106.15(12) . . ?
N21 Co1 N11 108.84(13) . . ?
N21 Co1 N31 109.38(14) . . ?
N41 Co1 N11 111.44(12) . . ?
N41 Co1 N21 109.68(14) . . ?
N41 Co1 N31 111.26(13) . . ?
N12 Co2 N42 106.84(12) . 6_556 ?
N22 Co2 N12 113.38(14) 3_456 . ?
N22 Co2 N32 110.34(15) 3_456 7_655 ?
N22 Co2 N42 109.16(13) 3_456 6_556 ?
N32 Co2 N12 111.13(13) 7_655 . ?
N32 Co2 N42 105.61(12) 7_655 6_556 ?
C11 N11 Co1 123.7(2) . . ?
C11 N11 C12 104.6(3) . . ?
C12 N11 Co1 131.7(3) . . ?
C11 N12 Co2 124.9(2) . . ?
C11 N12 C13 104.1(3) . . ?
C13 N12 Co2 130.8(3) . . ?
C21 N21 Co1 130.7(3) . . ?
C21 N21 C22A 101.5(5) . . ?
C21 N21 C22B 98.8(5) . . ?
C22A N21 Co1 122.5(5) . . ?
C22B N21 Co1 126.0(5) . . ?
C21 N22 Co2 128.3(3) . 3_556 ?
C21 N22 C23A 96.9(5) . . ?
C21 N22 C23B 100.3(5) . . ?
C23A N22 Co2 128.6(5) . 3_556 ?
C31 N31 Co1 124.6(2) . . ?
C31 N31 C32 104.0(3) . . ?
C32 N31 Co1 131.3(3) . . ?
C31 N32 Co2 126.4(3) . 7_665 ?
C31 N32 C33 102.5(3) . . ?
C33 N32 Co2 130.1(3) . 7_665 ?
C41 N41 Co1 125.8(3) . . ?
C41 N41 C42 103.3(3) . . ?
C42 N41 Co1 130.5(3) . . ?
C41 N42 Co2 123.5(2) . 6_656 ?
C41 N42 C43 104.4(3) . . ?
C43 N42 Co2 131.7(3) . 6_656 ?
N12 C11 N11 114.5(3) . . ?
N11 C12 C17 129.7(5) . . ?
C13 C12 N11 108.0(3) . . ?
C13 C12 C17 121.7(5) . . ?
N12 C13 C14 129.2(5) . . ?
C12 C13 N12 108.7(3) . . ?
C12 C13 C14 120.5(5) . . ?
C15 C14 C13 117.4(8) . . ?
C14 C15 C16 121.0(8) . . ?
C15 C16 C17 121.9(8) . . ?
C12 C17 C16 116.8(8) . . ?
N21 C21 N22 119.2(3) . . ?
C23A C22A N21 105.3(7) . . ?
C23B C22B N21 109.8(8) . . ?
C22A C23A N22 110.8(8) . . ?
C22B C23B N22 106.8(8) . . ?
N31 C31 N32 115.0(3) . . ?
C33 C32 N31 108.1(4) . . ?
C32 C33 N32 110.4(4) . . ?
N42 C41 N41 114.5(3) . . ?
N41 C42 C43 110.0(4) . . ?
C42 C43 N42 107.9(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.135 0.176 0.387 152.7 35.2 ?
2 0.135 -0.176 0.613 152.7 33.7 ?
3 -0.135 0.324 0.887 152.7 33.7 ?
4 0.135 0.676 0.113 152.7 34.4 ?
5 0.365 0.176 0.113 152.7 33.7 ?
6 0.365 0.324 0.613 152.7 35.0 ?
7 0.635 0.676 0.387 152.7 33.7 ?
8 0.635 0.824 0.887 152.7 33.7 ?


_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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.881
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
####################################################################### 
# 
# 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-4-Zn
_database_code_depnum_ccdc_archive 'CCDC 1849813'
_audit_update_record             
;
2018-06-16 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZIF-4-Zn
_chemical_formula_moiety         'C7.50 H9.50 N4.50 O0.50 Zn'
_chemical_formula_sum            'C7.50 H9.50 N4.50 O0.50 Zn'
_chemical_formula_weight         236.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn N4 C6 H6'
_chemical_oxdiff_usercomment     'MK01 ZIF-4(Zn)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6595(5)
_cell_length_b                   14.6464(4)
_cell_length_c                   18.3890(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4217.6(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4350
_cell_measurement_theta_min      2.6030
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -18 -6 0.1923
16 11 11 0.2196
7 18 11 0.2067
-7 19 6 0.1801
-14 16 3 0.1833
3 -19 -8 0.1853
17 0 16 0.2262
17 1 -17 0.2365
2 1 -26 0.2996
-9 0 -24 0.2521
-22 0 -6 0.3592
-13 -11 15 0.1959
16 -6 16 0.2194
14 11 -14 0.2031
-12 9 -19 0.2330
-15 -1 18 0.2105
-18 8 10 0.2179
-15 10 14 0.2001
-6 12 20 0.2198
10 9 20 0.2445
10 -11 -18 0.2349
-4 -11 -22 0.2589
21 -6 -5 0.2773
5 -15 -17 0.2149
-1 -20 7 0.1901
-9 17 -10 0.1899
1 20 -7 0.1901
20 -5 9 0.2540
2 -18 13 0.2009
12 16 -7 0.1884
-1 18 -13 0.1945
-14 12 -13 0.2191
-7 -16 15 0.2013
-16 13 -7 0.2155
16 -7 -16 0.2288

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.372
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0906 -18.3043 -5.5261 -0.4059 -0.8512 0.3327
16.2647 11.0894 10.6468 0.2374 0.5156 0.8233
7.3181 17.5249 10.6619 0.3824 0.8149 0.4356
-7.1111 18.8665 6.4531 0.4175 0.8773 -0.2366
-14.2396 15.6670 2.5647 0.3500 0.7286 -0.5888
3.0950 -19.4126 -8.0552 -0.4280 -0.9027 0.0447
17.3923 0.0245 15.9962 -0.2733 0.2678 0.9239
16.9455 0.6704 -16.5807 0.6018 -0.5619 0.5676
1.8933 0.5564 -25.8107 0.7138 -0.6757 -0.1843
-8.6765 0.3066 -23.8419 0.5644 -0.5394 -0.6249
-21.5459 -0.3138 -5.7125 -0.0420 0.0290 -0.9987
-13.2068 -11.0137 14.9927 -0.8833 0.1336 -0.4246
15.9060 -6.0100 15.9838 -0.4925 0.0743 0.8568
14.2016 11.0133 -13.9938 0.8654 -0.1161 0.4783
-11.8577 9.0133 -18.9829 0.7085 -0.0860 -0.7103
-15.2213 -1.0077 17.9870 -0.6358 0.5721 -0.4780
-18.1429 8.0017 9.9920 -0.1411 0.6959 -0.6849
-15.1632 10.0017 13.9869 -0.1525 0.8430 -0.5129
-6.1784 12.0010 19.9788 -0.1658 0.9896 -0.0584
9.8772 8.9992 19.9763 -0.1334 0.7455 0.6406
10.1778 -11.0010 -17.9818 0.1813 -0.9382 0.2539
-3.8402 -10.9997 -21.9751 0.1682 -0.9196 -0.3987
21.1137 -6.0021 -4.9979 0.1034 -0.5225 0.8668
5.1416 -15.0043 -16.9803 -0.0248 -1.0044 0.0432
-1.1069 -20.0169 7.0005 -0.8800 -0.4908 0.0171
-8.9108 17.0157 -9.9945 0.7714 0.3978 -0.4859
1.1069 20.0169 -7.0005 0.8800 0.4908 -0.0171
19.9862 -5.0066 8.9890 -0.2398 -0.1111 0.9627
1.8549 -18.0177 12.9936 -0.9441 -0.2911 0.2089
12.1412 16.0142 -7.0015 0.8357 0.2567 0.4626
-0.8510 18.0177 -12.9938 0.9525 0.2823 -0.1652
-13.9132 12.0132 -12.9890 0.6364 0.1921 -0.7368
-7.1937 -16.0171 14.9930 -1.0043 -0.0905 -0.1642
-15.9727 13.0116 -6.9944 0.4957 0.4019 -0.7642
16.1911 -6.9988 -15.9863 0.3167 -0.8019 0.5381

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17421
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.424
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    5.00    --   25.87  57.00  30.00   50
  2  ω     -1.00  40.00   0.50    5.00    --   25.87 -77.00   0.00   82
  3  ω    -67.00  41.00   0.50    5.00    --  -27.28  19.00  60.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084234000
_diffrn_orient_matrix_UB_12      0.0343003000
_diffrn_orient_matrix_UB_13      -0.0262972000
_diffrn_orient_matrix_UB_21      -0.0088093000
_diffrn_orient_matrix_UB_22      0.0341954000
_diffrn_orient_matrix_UB_23      0.0262694000
_diffrn_orient_matrix_UB_31      0.0436037000
_diffrn_orient_matrix_UB_32      0.0003535000
_diffrn_orient_matrix_UB_33      0.0103466000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5862
_reflns_number_total             6905
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.032
_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)+(0.0367P)²+2.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C21(H21), C22(H22), C23(H23), C31(H31),
 C32(H32), C33(H33), C41(H41), C42(H42), C43(H43), C01(H01)
2.b Idealised Me refined as rotating group:
 C02(H02A,H02B,H02C), C03(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50737(2) 0.33720(2) 0.30748(2) 0.01562(5) Uani 1 1 d . . . . .
Zn2 Zn 0.20422(2) 0.14374(2) 0.41707(2) 0.01471(5) Uani 1 1 d . . . . .
N11 N 0.44180(8) 0.23492(9) 0.35162(7) 0.0186(3) Uani 1 1 d . . . . .
N12 N 0.32660(8) 0.16531(9) 0.39708(8) 0.0185(3) Uani 1 1 d . . . . .
N21 N 0.60040(8) 0.36580(10) 0.37707(7) 0.0182(3) Uani 1 1 d . . . . .
N22 N 0.67656(8) 0.37363(9) 0.47948(7) 0.0175(2) Uani 1 1 d . . . . .
N31 N 0.42355(8) 0.43923(9) 0.30453(7) 0.0179(2) Uani 1 1 d . . . . .
N32 N 0.33323(8) 0.53849(9) 0.35587(7) 0.0179(2) Uani 1 1 d . . . . .
N41 N 0.55793(8) 0.31521(10) 0.21094(7) 0.0185(3) Uani 1 1 d . . . . .
N42 N 0.63436(8) 0.24486(9) 0.12501(7) 0.0174(2) Uani 1 1 d . . . . .
C11 C 0.35648(9) 0.23495(11) 0.35819(8) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.320841 0.280295 0.337127 0.022 Uiso 1 1 calc R . . . .
C12 C 0.46847(10) 0.15937(12) 0.39040(10) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.525965 0.140188 0.396600 0.029 Uiso 1 1 calc R . . . .
C13 C 0.39814(10) 0.11697(12) 0.41829(10) 0.0237(3) Uani 1 1 d . . . . .
H13 H 0.398335 0.063344 0.447346 0.028 Uiso 1 1 calc R . . . .
C21 C 0.60421(9) 0.34583(11) 0.44772(8) 0.0171(3) Uani 1 1 d . . . . .
H21 H 0.559924 0.314918 0.473023 0.021 Uiso 1 1 calc R . . . .
C22 C 0.67625(11) 0.40921(14) 0.36210(10) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.693319 0.431939 0.315953 0.034 Uiso 1 1 calc R . . . .
C23 C 0.72280(11) 0.41414(14) 0.42452(9) 0.0285(4) Uani 1 1 d . . . . .
H23 H 0.777752 0.440939 0.429343 0.034 Uiso 1 1 calc R . . . .
C31 C 0.40504(9) 0.49038(11) 0.36261(8) 0.0172(3) Uani 1 1 d . . . . .
H31 H 0.439892 0.492279 0.404869 0.021 Uiso 1 1 calc R . . . .
C32 C 0.35849(11) 0.45646(13) 0.25628(9) 0.0263(3) Uani 1 1 d . . . . .
H32 H 0.352809 0.430723 0.209106 0.032 Uiso 1 1 calc R . . . .
C33 C 0.30349(11) 0.51689(13) 0.28778(10) 0.0269(4) Uani 1 1 d . . . . .
H33 H 0.252895 0.540203 0.266155 0.032 Uiso 1 1 calc R . . . .
C41 C 0.59779(9) 0.23879(11) 0.19059(8) 0.0178(3) Uani 1 1 d . . . . .
H41 H 0.599982 0.185345 0.219808 0.021 Uiso 1 1 calc R . . . .
C42 C 0.56990(12) 0.37523(12) 0.15408(10) 0.0255(3) Uani 1 1 d . . . . .
H42 H 0.549345 0.436198 0.151892 0.031 Uiso 1 1 calc R . . . .
C43 C 0.61642(12) 0.33203(12) 0.10135(10) 0.0253(3) Uani 1 1 d . . . . .
H43 H 0.633430 0.357717 0.056174 0.030 Uiso 1 1 calc R . . . .
O01 O 0.67893(9) 0.37720(12) -0.06946(8) 0.0371(3) Uani 1 1 d . . . . .
N01 N 0.81452(11) 0.33008(13) -0.09265(10) 0.0355(4) Uani 1 1 d . . . . .
C01 C 0.73099(13) 0.33921(15) -0.10696(12) 0.0355(4) Uani 1 1 d . . . . .
H01 H 0.710900 0.313133 -0.151060 0.043 Uiso 1 1 calc R . . . .
C02 C 0.8729(2) 0.2859(3) -0.1421(2) 0.0845(12) Uani 1 1 d . . . . .
H02A H 0.841556 0.264113 -0.184783 0.127 Uiso 1 1 calc GR . . . .
H02B H 0.900114 0.234098 -0.117586 0.127 Uiso 1 1 calc GR . . . .
H02C H 0.916786 0.329599 -0.157414 0.127 Uiso 1 1 calc GR . . . .
C03 C 0.85048(15) 0.36720(19) -0.02680(13) 0.0466(6) Uani 1 1 d . . . . .
H03A H 0.880088 0.318759 -0.000047 0.070 Uiso 1 1 calc GR . . . .
H03B H 0.804679 0.392369 0.003490 0.070 Uiso 1 1 calc GR . . . .
H03C H 0.891102 0.415706 -0.039077 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 1.9893(14) . ?
Zn1 N21 1.9838(13) . ?
Zn1 N31 1.9898(13) . ?
Zn1 N41 1.9703(13) . ?
Zn2 N12 1.9768(13) . ?
Zn2 N22 1.9676(13) 3_456 ?
Zn2 N32 1.9968(13) 7_655 ?
Zn2 N42 1.9972(13) 6_556 ?
N11 C11 1.3416(18) . ?
N11 C12 1.381(2) . ?
N12 C11 1.331(2) . ?
N12 C13 1.381(2) . ?
N21 C21 1.333(2) . ?
N21 C22 1.375(2) . ?
N22 C21 1.3381(19) . ?
N22 C23 1.378(2) . ?
N31 C31 1.3365(19) . ?
N31 C32 1.374(2) . ?
N32 C31 1.3327(18) . ?
N32 C33 1.373(2) . ?
N41 C41 1.335(2) . ?
N41 C42 1.379(2) . ?
N42 C41 1.3379(19) . ?
N42 C43 1.378(2) . ?
C12 C13 1.364(2) . ?
C22 C23 1.362(2) . ?
C32 C33 1.364(2) . ?
C42 C43 1.368(2) . ?
O01 C01 1.204(3) . ?
N01 C01 1.341(3) . ?
N01 C02 1.442(3) . ?
N01 C03 1.442(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Zn1 N31 103.66(5) . . ?
N21 Zn1 N11 105.95(6) . . ?
N21 Zn1 N31 110.09(5) . . ?
N41 Zn1 N11 116.87(6) . . ?
N41 Zn1 N21 108.70(5) . . ?
N41 Zn1 N31 111.30(5) . . ?
N12 Zn2 N32 107.66(5) . 7_655 ?
N12 Zn2 N42 109.91(6) . 6_556 ?
N22 Zn2 N12 114.44(6) 3_456 . ?
N22 Zn2 N32 112.36(5) 3_456 7_655 ?
N22 Zn2 N42 110.48(5) 3_456 6_556 ?
N32 Zn2 N42 101.15(5) 7_655 6_556 ?
C11 N11 Zn1 123.41(11) . . ?
C11 N11 C12 104.77(13) . . ?
C12 N11 Zn1 131.15(10) . . ?
C11 N12 Zn2 124.28(11) . . ?
C11 N12 C13 105.04(13) . . ?
C13 N12 Zn2 130.68(12) . . ?
C21 N21 Zn1 127.97(10) . . ?
C21 N21 C22 104.94(13) . . ?
C22 N21 Zn1 127.08(11) . . ?
C21 N22 Zn2 124.69(10) . 3_556 ?
C21 N22 C23 104.82(13) . . ?
C23 N22 Zn2 130.49(11) . 3_556 ?
C31 N31 Zn1 122.84(10) . . ?
C31 N31 C32 104.61(13) . . ?
C32 N31 Zn1 130.13(11) . . ?
C31 N32 Zn2 127.12(10) . 7_665 ?
C31 N32 C33 104.44(13) . . ?
C33 N32 Zn2 126.32(11) . 7_665 ?
C41 N41 Zn1 125.27(11) . . ?
C41 N41 C42 104.98(13) . . ?
C42 N41 Zn1 129.32(11) . . ?
C41 N42 Zn2 122.30(11) . 6_656 ?
C41 N42 C43 105.01(13) . . ?
C43 N42 Zn2 132.57(11) . 6_656 ?
N12 C11 N11 113.47(14) . . ?
C13 C12 N11 108.34(14) . . ?
C12 C13 N12 108.38(15) . . ?
N21 C21 N22 113.36(13) . . ?
C23 C22 N21 108.56(15) . . ?
C22 C23 N22 108.32(15) . . ?
N32 C31 N31 113.89(13) . . ?
C33 C32 N31 108.24(14) . . ?
C32 C33 N32 108.82(14) . . ?
N41 C41 N42 113.39(14) . . ?
C43 C42 N41 108.36(15) . . ?
C42 C43 N42 108.26(14) . . ?
C01 N01 C02 122.7(2) . . ?
C01 N01 C03 120.54(19) . . ?
C03 N01 C02 116.8(2) . . ?
O01 C01 N01 126.5(2) . . ?

_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
