#------------------------------------------------------------------------------
#$Date: 2021-02-04 04:31:05 +0100 (jue 04 de feb de 2021) $
#$Revision: 261501 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/55/4135510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135510
loop_
_publ_author_name
'Gong, Wei'
'Arman, Hadi'
'Chen, Zhijie'
'Xie, Yi'
'Son, Florencia A.'
'Cui, Hui'
'Chen, Xinfa'
'Shi, Yanshu'
'Liu, Yan'
'Chen, Banglin'
'Farha, Omar K.'
'Cui, Yong'
_publ_section_title
;
 Highly Specific Coordination-Driven Self-Assembly of 2D Heterometallic
 Metal-Organic Frameworks with Unprecedented Johnson-type
 (J₅₁) Nonanuclear Zr-Oxocarboxylate Clusters.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              657
_journal_page_last               663
_journal_paper_doi               10.1021/jacs.0c11881
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety
'C39 H44 Cl Co N5 O12 Zr3, 2(N O3), C3 H7 N O, C2 H6 O'
_chemical_formula_sum            'C44 H57 Cl Co N8 O20 Zr3'
_chemical_formula_weight         1386.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7165(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.71033(8)
_cell_length_b                   19.70013(10)
_cell_length_c                   19.76725(11)
_cell_measurement_reflns_used    41664
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2720
_cell_measurement_theta_min      3.1870
_cell_volume                     5943.40(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -83.00  -3.00   0.50    0.21    --  -46.87 112.00 106.00  160
  2  ω     25.00  89.00   0.50    0.21    --   46.87-112.00  13.00  128
  3  ω    -82.00 -15.00   0.50    0.85    --  -88.50 112.00 106.00  134
  4  ω   -160.00 -81.00   0.50    0.85    --  -88.50-112.00  13.00  158
  5  ω     34.00 108.00   0.50    0.85    --  106.69-112.00  13.00  148
  6  ω    103.00 178.00   0.50    0.85    --  106.69 112.00 106.00  150
  7  ω   -120.00 -87.00   0.50    0.21    --  -46.87-125.00 -90.00   66
  8  ω   -120.00 -83.00   0.50    0.21    --  -46.87 -57.00 -30.00   74
  9  ω   -120.00 -87.00   0.50    0.21    --  -46.87-125.00  60.00   66
 10  ω   -120.00 -83.00   0.50    0.21    --  -46.87 -57.00  90.00   74
 11  ω   -120.00 -87.00   0.50    0.21    --  -46.87-125.00-120.00   66
 12  ω   -120.00 -83.00   0.50    0.21    --  -46.87 -57.00   0.00   74
 13  ω     83.00 120.00   0.50    0.21    --   46.87  57.00-180.00   74
 14  ω   -164.00 -71.00   0.50    0.85    --  -88.50 -15.00  60.00  186
 15  ω    -51.00 -16.00   0.50    0.85    --  -88.50  45.00 -30.00   70
 16  ω    -51.00 -16.00   0.50    0.85    --  -88.50  45.00 -60.00   70
 17  ω    -51.00 -16.00   0.50    0.85    --  -88.50  45.00  90.00   70
 18  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00  90.00   74
 19  ω     95.00 178.00   0.50    0.85    --  106.69 125.00-180.00  166
 20  ω     89.00 178.00   0.50    0.85    --  106.69  15.00-150.00  178
 21  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00  30.00   74
 22  ω     34.00 105.00   0.50    0.85    --  106.69 -94.00  60.00  142
 23  ω    101.00 178.00   0.50    0.85    --  106.69  77.00  90.00  154
 24  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00 -90.00   74
 25  ω     34.00 101.00   0.50    0.85    --  106.69 -77.00  60.00  134
 26  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00-180.00   74
 27  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00   0.00   74
 28  ω     34.00  71.00   0.50    0.85    --  106.69 -61.00 150.00   74
 29  ω   -121.00 -32.00   0.50    0.21    --  -46.87 -37.00-150.00  178
 30  ω   -121.00 -92.00   0.50    0.21    --  -46.87 -37.00   0.00   58
 31  ω   -121.00 -32.00   0.50    0.21    --  -46.87 -37.00 120.00  178
;
_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      0.0850852000
_diffrn_orient_matrix_UB_12      -0.0380766000
_diffrn_orient_matrix_UB_13      -0.0017291000
_diffrn_orient_matrix_UB_21      -0.0522648000
_diffrn_orient_matrix_UB_22      -0.0665803000
_diffrn_orient_matrix_UB_23      -0.0170011000
_diffrn_orient_matrix_UB_31      -0.0151067000
_diffrn_orient_matrix_UB_32      0.0152070000
_diffrn_orient_matrix_UB_33      -0.0783597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.540
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+44.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11538
_reflns_number_total             12099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11881_si_003.cif
_cod_data_source_block           Co-MOF
_cod_depositor_comments
'Adding full bibliography for 4135507--4135511.cif.'
_cod_database_code               4135510
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zr Co Cl'
_chemical_oxdiff_usercomment     G-1062
_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.
;
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.422
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16B) = Uanis(O17B) = Uanis(O17A) = Uanis(O16A) = Uanis(O15)
Uanis(C23) = Uanis(N5) = Uanis(C24B) = Uanis(C24A) = Uanis(C22)
4. Others
 Fixed Sof: H13B(0.75) H13A(0.25) O17A(0.65) O16A(0.65) C43B(0.75) H43A(0.75)
 H43B(0.75) C44B(0.75) H44A(0.75) H44B(0.75) H44C(0.75) C44A(0.25) H44D(0.25)
 H44E(0.25) H44F(0.25) C43A(0.25) H43C(0.25) H43D(0.25) O17B(0.35) O16B(0.35)
 C24B(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C43B(H43A,H43B), C43A(H43C,H43D)
5.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C16(H16), C14(H14), C17(H17), C13(H13), C39(H39), C1(H1),
 C36(H36), C37(H37), C35(H35), C27(H27), C38(H38), C2(H2), C7(H7), C33(H33),
 C19(H19), C25(H25), C4(H4), C32(H32), C10(H10A), C29(H29), C31(H31), C5(H5),
 C28(H28), C11(H11), C34(H34), C30(H30), C22(H22), C40(H40)
5.c Tetrahedral OH refined with riding coordinates:
 O13(H13B), O13(H13A)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C23(H23A,H23B,H23C), C44B(H44A,H44B,H44C), C44A(H44D,H44E,H44F),
 C24B(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.779
loop_
_space_group_symop_operation_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_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
Zr1 Zr 0.30730(2) 0.48975(2) 0.34969(2) 0.01629(10) Uani 1 1 d . . . . .
Zr2 Zr 0.18764(3) 0.48388(2) 0.18523(2) 0.01799(10) Uani 1 1 d . . . . .
Zr3 Zr 0.22349(3) 0.63232(2) 0.26922(2) 0.01740(10) Uani 1 1 d . . . . .
Co1 Co 0.79716(6) 0.75250(4) 0.33324(4) 0.02396(19) Uani 1 1 d . . . . .
Cl1 Cl 0.76570(14) 0.69122(12) 0.22691(10) 0.0633(5) Uani 1 1 d . . . . .
O11 O 0.2803(2) 0.53981(16) 0.25458(16) 0.0167(6) Uani 1 1 d . . . . .
O9 O 0.1971(2) 0.44016(16) 0.28469(17) 0.0186(7) Uani 1 1 d D . . . .
O1 O 0.3605(2) 0.65513(18) 0.31210(18) 0.0230(7) Uani 1 1 d . . . . .
O6 O 1.1168(2) 0.92777(17) 0.20589(17) 0.0208(7) Uani 1 1 d . . . . .
O10 O 0.1214(2) 0.57086(17) 0.21043(18) 0.0212(7) Uani 1 1 d . . . . .
O12 O 0.2342(2) 0.57719(17) 0.36307(17) 0.0193(7) Uani 1 1 d . . . . .
O4 O 0.7333(2) 0.94837(18) 0.61274(18) 0.0252(8) Uani 1 1 d . . . . .
O5 O 1.1924(2) 0.92483(16) 0.31745(17) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.4216(2) 0.55967(18) 0.36431(18) 0.0224(7) Uani 1 1 d . . . . .
O3 O 0.7565(2) 0.84784(17) 0.66839(17) 0.0227(7) Uani 1 1 d . . . . .
O15 O 0.1177(3) 0.3274(2) 0.3163(3) 0.0473(8) Uani 1 1 d . . . . .
O7 O 0.8743(3) 0.6726(2) 0.3850(2) 0.0320(8) Uani 1 1 d . . . . .
O8 O 0.7335(3) 0.8418(2) 0.2874(2) 0.0358(9) Uani 1 1 d . . . . .
N3 N 0.9128(3) 0.8005(2) 0.3145(2) 0.0244(9) Uani 1 1 d . . . . .
N1 N 0.6762(3) 0.7097(2) 0.3483(3) 0.0311(10) Uani 1 1 d . . . . .
N2 N 0.8126(3) 0.7999(2) 0.4346(2) 0.0272(9) Uani 1 1 d . . . . .
O20 O 0.2350(3) 0.6310(3) 0.4889(2) 0.0503(12) Uani 1 1 d . . . . .
C15 C 1.0513(3) 0.8747(2) 0.2862(3) 0.0215(10) Uani 1 1 d . . . . .
C9 C 0.7840(4) 0.8572(3) 0.5564(3) 0.0271(11) Uani 1 1 d . . . . .
N7 N 0.0496(4) 0.3432(3) 0.3350(3) 0.0445(13) Uani 1 1 d . . . . .
O14 O -0.0540(4) 0.5904(3) 0.1697(3) 0.0638(15) Uani 1 1 d . . . A 2
C26 C 0.2860(4) 0.4741(3) 0.4727(3) 0.0298(12) Uani 1 1 d . . . . .
H26 H 0.249401 0.505342 0.489209 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8060(3) 0.7896(3) 0.5544(3) 0.0259(11) Uani 1 1 d . . . . .
H8 H 0.812113 0.761554 0.594417 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4259(3) 0.6183(2) 0.3406(2) 0.0203(9) Uani 1 1 d . . . . .
C12 C 0.7572(3) 0.8870(3) 0.6179(3) 0.0245(10) Uani 1 1 d . . . . .
C16 C 1.0510(3) 0.8575(3) 0.3544(3) 0.0234(10) Uani 1 1 d . . . . .
H16 H 1.098039 0.870404 0.391958 0.028 Uiso 1 1 calc R U . . .
C18 C 1.1262(3) 0.9124(2) 0.2688(3) 0.0194(9) Uani 1 1 d . . . . .
O13 O 0.4988(4) 0.7408(3) 0.5668(3) 0.0700(17) Uani 1 1 d . . . . .
H13B H 0.456933 0.713172 0.558452 0.105 Uiso 0.75 1 calc R U P B 2
H13A H 0.459931 0.722699 0.535431 0.105 Uiso 0.25 1 calc R U P C 1
C14 C 0.9821(3) 0.8542(3) 0.2329(3) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.980726 0.865483 0.185911 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5139(3) 0.6496(3) 0.3450(3) 0.0236(10) Uani 1 1 d . . . . .
C17 C 0.9798(3) 0.8208(3) 0.3662(3) 0.0257(11) Uani 1 1 d . . . . .
H17 H 0.978841 0.809658 0.412740 0.031 Uiso 1 1 calc R U . . .
N4 N 0.9764(4) 0.5898(3) 0.3884(3) 0.0432(13) Uani 1 1 d . . . . .
C13 C 0.9145(3) 0.8168(3) 0.2490(3) 0.0249(10) Uani 1 1 d . . . . .
H13 H 0.867657 0.802138 0.212094 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1438(4) 0.7076(3) 0.3391(3) 0.0306(12) Uani 1 1 d . . . . .
H39 H 0.130728 0.690149 0.380295 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6707(4) 0.6471(3) 0.3743(3) 0.0306(12) Uani 1 1 d . . . . .
H1 H 0.723305 0.623214 0.394034 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1331(4) 0.7357(3) 0.2261(3) 0.0291(12) Uani 1 1 d . . . . .
H36 H 0.111666 0.740242 0.177117 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2133(4) 0.7595(3) 0.2646(3) 0.0297(12) Uani 1 1 d . . . . .
H37 H 0.255714 0.783497 0.246867 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0890(4) 0.7040(3) 0.2716(3) 0.0298(12) Uani 1 1 d . . . . .
H35 H 0.032622 0.683684 0.259138 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2596(4) 0.4129(3) 0.4385(3) 0.0287(11) Uani 1 1 d . . . . .
H27 H 0.201790 0.395007 0.427764 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2206(4) 0.7415(3) 0.3351(3) 0.0311(12) Uani 1 1 d . . . . .
H38 H 0.269034 0.750795 0.372930 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5909(3) 0.6161(3) 0.3734(3) 0.0286(11) Uani 1 1 d . . . . .
H2 H 0.589490 0.571903 0.392305 0.034 Uiso 1 1 calc R U . . .
N8 N 0.3120(5) 0.6456(3) 0.5188(3) 0.0556(17) Uani 1 1 d . . . . .
C7 C 0.8191(4) 0.7635(3) 0.4921(3) 0.0281(11) Uani 1 1 d . . . . .
H7 H 0.833552 0.716780 0.490689 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1057(5) 0.4488(4) 0.0631(3) 0.0442(16) Uani 1 1 d . . . . .
H33 H 0.122936 0.468347 0.024534 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9125(4) 0.6299(3) 0.3556(3) 0.0336(13) Uani 1 1 d . . . . .
H19 H 0.894267 0.626074 0.306361 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3776(4) 0.4814(3) 0.4784(3) 0.0321(12) Uani 1 1 d . . . . .
H25 H 0.413412 0.518055 0.499458 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5197(4) 0.7149(3) 0.3185(4) 0.0443(17) Uani 1 1 d . . . . .
H4 H 0.468210 0.739939 0.298305 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1385(4) 0.3898(3) 0.0968(3) 0.0426(16) Uani 1 1 d . . . . .
H32 H 0.181870 0.361831 0.084811 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7831(5) 0.8962(3) 0.4985(3) 0.0417(15) Uani 1 1 d . . . . .
H10A H 0.772821 0.943717 0.499355 0.050 Uiso 1 1 calc R U . . .
O18 O 0.3675(5) 0.6585(4) 0.4841(4) 0.087(2) Uani 1 1 d . . . . .
O17A O -0.0147(5) 0.3676(4) 0.2909(4) 0.0473(8) Uani 0.65 1 d . . P D 1
C29 C 0.4052(4) 0.4239(3) 0.4468(3) 0.0326(13) Uani 1 1 d . . . . .
H29 H 0.463190 0.415124 0.442663 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0992(5) 0.3780(3) 0.1496(3) 0.0476(18) Uani 1 1 d . . . . .
H31 H 0.110542 0.340819 0.181060 0.057 Uiso 1 1 calc R U . . .
O19 O 0.3370(6) 0.6457(5) 0.5830(3) 0.113(3) Uani 1 1 d . . . . .
C5 C 0.6012(4) 0.7422(3) 0.3224(4) 0.0474(18) Uani 1 1 d . . . . .
H5 H 0.604352 0.787020 0.305485 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3335(4) 0.3825(3) 0.4229(3) 0.0337(12) Uani 1 1 d . . . . .
H28 H 0.334049 0.340323 0.399623 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7972(5) 0.8659(3) 0.4390(3) 0.0405(15) Uani 1 1 d . . . . .
H11 H 0.795776 0.893502 0.399371 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0430(5) 0.4747(4) 0.0952(4) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.009573 0.514879 0.082293 0.062 Uiso 1 1 calc R U . . .
N5 N 0.7086(5) 0.9179(5) 0.1996(4) 0.0770(14) Uani 1 1 d . . . . .
C30 C 0.0380(4) 0.4310(5) 0.1499(4) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.000917 0.435883 0.181134 0.071 Uiso 1 1 calc R U . . .
O16A O 0.0471(5) 0.3434(4) 0.3964(4) 0.0473(8) Uani 0.65 1 d . . P D 1
C22 C 0.7106(7) 0.8578(6) 0.2278(5) 0.0770(14) Uani 1 1 d . . . . .
H22 H 0.690966 0.821659 0.196101 0.092 Uiso 1 1 calc R U . . .
C21 C 1.0092(6) 0.5948(5) 0.4622(5) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.989034 0.637333 0.478860 0.109 Uiso 1 1 calc R U . . .
H21B H 1.073351 0.593973 0.473564 0.109 Uiso 1 1 calc R U . . .
H21C H 0.987499 0.556353 0.484858 0.109 Uiso 1 1 calc R U . . .
C43B C 0.5202(12) 0.7601(7) 0.5025(6) 0.070(4) Uani 0.75 1 d . . P E 2
H43A H 0.466332 0.762280 0.464522 0.084 Uiso 0.75 1 calc R U P E 2
H43B H 0.560329 0.726342 0.489689 0.084 Uiso 0.75 1 calc R U P E 2
C20 C 1.0164(5) 0.5395(4) 0.3509(5) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.990629 0.543483 0.300772 0.088 Uiso 1 1 calc R U . . .
H20B H 1.005537 0.493824 0.366609 0.088 Uiso 1 1 calc R U . . .
H20C H 1.079641 0.547518 0.360147 0.088 Uiso 1 1 calc R U . . .
N6 N -0.1735(5) 0.6288(4) 0.0913(4) 0.070(2) Uani 1 1 d . . . . .
C40 C -0.0906(7) 0.6344(5) 0.1326(5) 0.069(2) Uani 1 1 d . . . . .
H40 H -0.060302 0.676016 0.131574 0.083 Uiso 1 1 calc R U . A 2
C42 C -0.2229(8) 0.6869(6) 0.0540(6) 0.098(4) Uani 1 1 d . . . . .
H42A H -0.256979 0.708433 0.083772 0.147 Uiso 1 1 calc R U . . .
H42B H -0.262673 0.670866 0.011052 0.147 Uiso 1 1 calc R U . . .
H42C H -0.181871 0.719974 0.042617 0.147 Uiso 1 1 calc R U . . .
C41 C -0.2227(7) 0.5655(6) 0.0921(7) 0.105(4) Uani 1 1 d . . . . .
H41A H -0.183289 0.526663 0.093786 0.158 Uiso 1 1 calc R U . . .
H41B H -0.270189 0.562786 0.049905 0.158 Uiso 1 1 calc R U . . .
H41C H -0.247439 0.564858 0.133196 0.158 Uiso 1 1 calc R U . . .
C23 C 0.6723(7) 0.9323(6) 0.1283(4) 0.0770(14) Uani 1 1 d . . . . .
H23A H 0.650188 0.890319 0.103804 0.115 Uiso 1 1 calc R U . . .
H23B H 0.717539 0.951929 0.107548 0.115 Uiso 1 1 calc R U . . .
H23C H 0.624004 0.964760 0.124204 0.115 Uiso 1 1 calc R U . . .
C44B C 0.5623(8) 0.8268(8) 0.5129(8) 0.073(4) Uani 0.75 1 d . . P E 2
H44A H 0.588360 0.837053 0.473679 0.109 Uiso 0.75 1 calc R U P E 2
H44B H 0.608278 0.826546 0.556225 0.109 Uiso 0.75 1 calc R U P E 2
H44C H 0.518598 0.861446 0.515869 0.109 Uiso 0.75 1 calc R U P E 2
C44A C 0.557(3) 0.785(2) 0.476(3) 0.073(12) Uani 0.25 1 d . . P E 1
H44D H 0.513658 0.753739 0.447556 0.110 Uiso 0.25 1 calc R U P E 1
H44E H 0.613963 0.762062 0.488543 0.110 Uiso 0.25 1 calc R U P E 1
H44F H 0.561288 0.825715 0.449018 0.110 Uiso 0.25 1 calc R U P E 1
C43A C 0.528(2) 0.803(2) 0.540(2) 0.072(11) Uani 0.25 1 d . . P E 1
H43C H 0.577801 0.823112 0.575418 0.086 Uiso 0.25 1 calc R U P E 1
H43D H 0.480110 0.836805 0.529730 0.086 Uiso 0.25 1 calc R U P E 1
O17B O 0.0153(9) 0.2900(7) 0.3567(7) 0.0473(8) Uani 0.35 1 d . . P D 2
O16B O 0.0532(10) 0.3770(8) 0.3882(8) 0.0473(8) Uani 0.35 1 d . . P D 2
C24B C 0.7703(13) 0.9702(11) 0.2354(9) 0.0770(14) Uani 0.5 1 d . . P F 2
H24A H 0.792614 0.957317 0.284338 0.115 Uiso 0.5 1 calc R U P F 2
H24B H 0.740056 1.013923 0.232898 0.115 Uiso 0.5 1 calc R U P F 2
H24C H 0.819361 0.974002 0.212885 0.115 Uiso 0.5 1 calc R U P F 2
C24A C 0.7078(14) 0.9766(11) 0.2530(9) 0.0770(14) Uani 0.5 1 d . . P F 1
H24D H 0.652629 0.975307 0.267956 0.115 Uiso 0.5 1 calc R U P F 1
H24E H 0.713193 1.020380 0.230893 0.115 Uiso 0.5 1 calc R U P F 1
H24F H 0.757035 0.970748 0.293578 0.115 Uiso 0.5 1 calc R U P F 1
H10 H 0.070(8) 0.578(6) 0.195(6) 0.115 Uiso 1 1 d . U . . .
H9 H 0.173(7) 0.409(4) 0.298(6) 0.115 Uiso 1 1 d D U . . .
H12 H 0.225(8) 0.593(6) 0.398(6) 0.115 Uiso 1 1 d . U . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -12 -4 0.0510
-1 -1 13 0.0564
3 12 2 0.0411
8 -1 -11 0.0317
10 -4 -2 0.0337
-6 0 12 0.0379
-9 4 0 0.0341
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
Zr3 Zr1 Zr2 59.978(11) . . ?
O11 Zr1 Zr2 35.91(9) . . ?
O11 Zr1 Zr3 36.53(9) . . ?
O11 Zr1 O9 73.11(12) . . ?
O11 Zr1 O6 80.11(12) . 2_645 ?
O11 Zr1 O12 74.14(12) . . ?
O11 Zr1 O2 79.00(12) . . ?
O11 Zr1 C26 151.14(15) . . ?
O11 Zr1 C27 150.62(15) . . ?
O11 Zr1 C25 152.82(16) . . ?
O11 Zr1 C29 153.19(16) . . ?
O11 Zr1 C28 151.90(16) . . ?
O9 Zr1 Zr2 37.88(9) . . ?
O9 Zr1 Zr3 85.77(9) . . ?
O9 Zr1 O6 84.42(13) . 2_645 ?
O9 Zr1 O2 151.16(13) . . ?
O9 Zr1 C26 104.34(16) . . ?
O9 Zr1 C27 79.32(15) . . ?
O9 Zr1 C25 132.46(16) . . ?
O9 Zr1 C29 119.02(17) . . ?
O9 Zr1 C28 87.75(16) . . ?
O6 Zr1 Zr2 74.90(9) 2_645 . ?
O6 Zr1 Zr3 115.62(9) 2_645 . ?
O6 Zr1 O2 83.73(13) 2_645 . ?
O6 Zr1 C26 128.68(15) 2_645 . ?
O6 Zr1 C27 107.40(16) 2_645 . ?
O6 Zr1 C25 108.08(17) 2_645 . ?
O6 Zr1 C29 77.69(16) 2_645 . ?
O6 Zr1 C28 77.67(16) 2_645 . ?
O12 Zr1 Zr2 87.32(9) . . ?
O12 Zr1 Zr3 38.07(9) . . ?
O12 Zr1 O9 93.50(13) . . ?
O12 Zr1 O6 153.59(13) . 2_645 ?
O12 Zr1 O2 85.71(13) . . ?
O12 Zr1 C26 77.38(16) . . ?
O12 Zr1 C27 98.00(16) . . ?
O12 Zr1 C25 92.74(17) . . ?
O12 Zr1 C29 125.08(17) . . ?
O12 Zr1 C28 128.64(16) . . ?
O2 Zr1 Zr2 113.39(9) . . ?
O2 Zr1 Zr3 75.91(9) . . ?
O2 Zr1 C26 103.60(16) . . ?
O2 Zr1 C27 129.39(15) . . ?
O2 Zr1 C25 76.32(16) . . ?
O2 Zr1 C29 83.80(17) . . ?
O2 Zr1 C28 115.09(17) . . ?
C26 Zr1 Zr2 138.65(13) . . ?
C26 Zr1 Zr3 115.42(13) . . ?
C26 Zr1 C27 31.70(18) . . ?
C27 Zr1 Zr2 117.19(12) . . ?
C27 Zr1 Zr3 132.60(13) . . ?
C25 Zr1 Zr2 170.25(13) . . ?
C25 Zr1 Zr3 124.28(14) . . ?
C25 Zr1 C26 32.57(18) . . ?
C25 Zr1 C27 53.14(17) . . ?
C25 Zr1 C28 53.05(19) . . ?
C29 Zr1 Zr2 145.41(15) . . ?
C29 Zr1 Zr3 153.82(15) . . ?
C29 Zr1 C26 53.53(18) . . ?
C29 Zr1 C27 52.96(18) . . ?
C29 Zr1 C25 32.5(2) . . ?
C29 Zr1 C28 31.7(2) . . ?
C28 Zr1 Zr2 120.14(14) . . ?
C28 Zr1 Zr3 164.49(14) . . ?
C28 Zr1 C26 52.90(18) . . ?
C28 Zr1 C27 31.99(19) . . ?
Zr3 Zr2 Zr1 59.880(11) . . ?
O11 Zr2 Zr1 36.13(9) . . ?
O11 Zr2 Zr3 36.36(9) . . ?
O11 Zr2 O9 73.61(12) . . ?
O11 Zr2 O10 73.81(13) . . ?
O11 Zr2 O4 79.72(13) . 4_575 ?
O11 Zr2 O5 80.05(12) . 2_645 ?
O11 Zr2 C33 153.15(18) . . ?
O11 Zr2 C32 153.89(17) . . ?
O11 Zr2 C31 152.22(17) . . ?
O11 Zr2 C34 151.15(18) . . ?
O11 Zr2 C30 150.57(18) . . ?
O9 Zr2 Zr1 38.17(9) . . ?
O9 Zr2 Zr3 85.89(9) . . ?
O9 Zr2 O10 92.34(13) . . ?
O9 Zr2 O4 152.79(13) . 4_575 ?
O9 Zr2 O5 86.34(13) . 2_645 ?
O9 Zr2 C33 132.62(17) . . ?
O9 Zr2 C32 106.6(2) . . ?
O9 Zr2 C31 80.49(17) . . ?
O9 Zr2 C34 118.4(2) . . ?
O9 Zr2 C30 86.8(2) . . ?
O10 Zr2 Zr1 86.44(9) . . ?
O10 Zr2 Zr3 38.03(9) . . ?
O10 Zr2 O4 85.22(14) . 4_575 ?
O10 Zr2 O5 153.07(13) . 2_645 ?
O10 Zr2 C33 106.0(2) . . ?
O10 Zr2 C32 131.62(17) . . ?
O10 Zr2 C31 117.8(2) . . ?
O10 Zr2 C34 79.34(19) . . ?
O10 Zr2 C30 85.5(2) . . ?
O4 Zr2 Zr1 114.64(10) 4_575 . ?
O4 Zr2 Zr3 75.54(9) 4_575 . ?
O4 Zr2 O5 83.86(13) 4_575 2_645 ?
O4 Zr2 C33 73.56(18) 4_575 . ?
O4 Zr2 C32 95.0(2) 4_575 . ?
O4 Zr2 C31 124.43(18) 4_575 . ?
O4 Zr2 C34 87.8(2) 4_575 . ?
O4 Zr2 C30 119.9(2) 4_575 . ?
O5 Zr2 Zr1 75.97(9) 2_645 . ?
O5 Zr2 Zr3 115.14(9) 2_645 . ?
O5 Zr2 C33 94.4(2) 2_645 . ?
O5 Zr2 C32 73.95(17) 2_645 . ?
O5 Zr2 C31 88.6(2) 2_645 . ?
O5 Zr2 C34 124.63(19) 2_645 . ?
O5 Zr2 C30 121.2(2) 2_645 . ?
C33 Zr2 Zr1 166.03(17) . . ?
C33 Zr2 Zr3 134.08(16) . . ?
C32 Zr2 Zr1 134.65(16) . . ?
C32 Zr2 Zr3 165.47(16) . . ?
C32 Zr2 C33 31.4(2) . . ?
C32 Zr2 C34 52.4(2) . . ?
C31 Zr2 Zr1 116.51(14) . . ?
C31 Zr2 Zr3 151.9(2) . . ?
C31 Zr2 C33 52.2(2) . . ?
C31 Zr2 C32 31.1(2) . . ?
C31 Zr2 C34 53.2(2) . . ?
C31 Zr2 C30 32.8(3) . . ?
C34 Zr2 Zr1 152.4(2) . . ?
C34 Zr2 Zr3 115.31(16) . . ?
C34 Zr2 C33 31.7(2) . . ?
C30 Zr2 Zr1 123.84(19) . . ?
C30 Zr2 Zr3 122.46(18) . . ?
C30 Zr2 C33 52.7(2) . . ?
C30 Zr2 C32 52.7(2) . . ?
C30 Zr2 C34 32.1(3) . . ?
Zr1 Zr3 Zr2 60.142(11) . . ?
O11 Zr3 Zr1 36.45(9) . . ?
O11 Zr3 Zr2 36.07(9) . . ?
O11 Zr3 O1 79.45(13) . . ?
O11 Zr3 O10 73.57(12) . . ?
O11 Zr3 O12 74.06(13) . . ?
O11 Zr3 O3 80.18(12) . 4_575 ?
O11 Zr3 C39 150.19(15) . . ?
O11 Zr3 C36 152.81(16) . . ?
O11 Zr3 C37 153.56(16) . . ?
O11 Zr3 C35 150.73(16) . . ?
O11 Zr3 C38 151.75(16) . . ?
O1 Zr3 Zr1 75.23(9) . . ?
O1 Zr3 Zr2 114.25(9) . . ?
O1 Zr3 O3 83.82(13) . 4_575 ?
O1 Zr3 C39 103.74(17) . . ?
O1 Zr3 C36 113.18(17) . . ?
O1 Zr3 C37 81.72(16) . . ?
O1 Zr3 C35 128.95(16) . . ?
O1 Zr3 C38 76.04(16) . . ?
O10 Zr3 Zr1 86.70(9) . . ?
O10 Zr3 Zr2 38.07(9) . . ?
O10 Zr3 O1 152.22(13) . . ?
O10 Zr3 O3 85.15(13) . 4_575 ?
O10 Zr3 C39 102.96(17) . . ?
O10 Zr3 C36 89.08(16) . . ?
O10 Zr3 C37 121.07(17) . . ?
O10 Zr3 C35 78.72(16) . . ?
O10 Zr3 C38 131.74(16) . . ?
O12 Zr3 Zr1 38.06(9) . . ?
O12 Zr3 Zr2 87.46(9) . . ?
O12 Zr3 O1 84.17(13) . . ?
O12 Zr3 O10 94.58(13) . . ?
O12 Zr3 O3 153.15(13) . 4_575 ?
O12 Zr3 C39 76.79(16) . . ?
O12 Zr3 C36 129.27(16) . . ?
O12 Zr3 C37 122.24(16) . . ?
O12 Zr3 C35 99.28(16) . . ?
O12 Zr3 C38 89.57(17) . . ?
O3 Zr3 Zr1 115.33(9) 4_575 . ?
O3 Zr3 Zr2 75.81(9) 4_575 . ?
O3 Zr3 C39 129.51(15) 4_575 . ?
O3 Zr3 C36 77.58(16) 4_575 . ?
O3 Zr3 C37 79.49(16) 4_575 . ?
O3 Zr3 C35 106.95(16) 4_575 . ?
O3 Zr3 C38 110.61(17) 4_575 . ?
C39 Zr3 Zr1 114.84(13) . . ?
C39 Zr3 Zr2 137.01(14) . . ?
C39 Zr3 C35 32.03(19) . . ?
C36 Zr3 Zr1 165.95(13) . . ?
C36 Zr3 Zr2 121.68(14) . . ?
C36 Zr3 C39 53.25(18) . . ?
C36 Zr3 C35 32.25(18) . . ?
C36 Zr3 C38 53.54(19) . . ?
C37 Zr3 Zr1 150.54(14) . . ?
C37 Zr3 Zr2 148.53(14) . . ?
C37 Zr3 C39 53.37(18) . . ?
C37 Zr3 C36 32.11(19) . . ?
C37 Zr3 C35 53.30(18) . . ?
C37 Zr3 C38 32.68(19) . . ?
C35 Zr3 Zr1 133.71(13) . . ?
C35 Zr3 Zr2 116.78(13) . . ?
C38 Zr3 Zr1 121.66(14) . . ?
C38 Zr3 Zr2 168.89(14) . . ?
C38 Zr3 C39 31.99(19) . . ?
C38 Zr3 C35 53.23(19) . . ?
O7 Co1 Cl1 91.44(13) . . ?
O7 Co1 O8 172.29(17) . . ?
O7 Co1 N3 90.00(16) . . ?
O7 Co1 N1 93.74(17) . . ?
O7 Co1 N2 86.98(17) . . ?
O8 Co1 Cl1 93.76(14) . . ?
O8 Co1 N3 83.92(17) . . ?
O8 Co1 N1 92.36(18) . . ?
O8 Co1 N2 88.61(17) . . ?
N3 Co1 Cl1 94.48(13) . . ?
N3 Co1 N1 176.26(19) . . ?
N3 Co1 N2 93.18(16) . . ?
N1 Co1 Cl1 85.31(14) . . ?
N1 Co1 N2 87.15(17) . . ?
N2 Co1 Cl1 172.18(13) . . ?
Zr1 O11 Zr3 107.02(14) . . ?
Zr2 O11 Zr1 107.96(14) . . ?
Zr2 O11 Zr3 107.57(14) . . ?
Zr1 O9 H9 122(9) . . ?
Zr2 O9 Zr1 103.95(14) . . ?
Zr2 O9 H9 133(9) . . ?
C6 O1 Zr3 132.6(3) . . ?
C18 O6 Zr1 133.3(3) . 2_655 ?
Zr2 O10 H10 124(9) . . ?
Zr3 O10 Zr2 103.90(14) . . ?
Zr3 O10 H10 132(9) . . ?
Zr1 O12 Zr3 103.87(14) . . ?
Zr1 O12 H12 129(9) . . ?
Zr3 O12 H12 125(9) . . ?
C12 O4 Zr2 131.7(3) . 4_676 ?
C18 O5 Zr2 129.2(3) . 2_655 ?
C6 O2 Zr1 129.3(3) . . ?
C12 O3 Zr3 130.7(3) . 4_676 ?
C19 O7 Co1 124.2(4) . . ?
C22 O8 Co1 130.1(6) . . ?
C17 N3 Co1 122.7(3) . . ?
C13 N3 Co1 118.8(3) . . ?
C13 N3 C17 118.1(4) . . ?
C1 N1 Co1 123.2(4) . . ?
C5 N1 Co1 119.0(4) . . ?
C5 N1 C1 117.2(5) . . ?
C7 N2 Co1 121.8(4) . . ?
C7 N2 C11 116.8(5) . . ?
C11 N2 Co1 119.9(4) . . ?
C16 C15 C18 121.7(5) . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 C18 119.2(4) . . ?
C8 C9 C12 121.5(5) . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 C12 120.5(5) . . ?
O15 N7 O17A 119.4(6) . . ?
O15 N7 O17B 110.3(8) . . ?
O16A N7 O15 121.5(6) . . ?
O16A N7 O17A 118.4(7) . . ?
O16B N7 O15 121.0(8) . . ?
O16B N7 O17B 95.3(10) . . ?
Zr1 C26 H26 118.4 . . ?
C27 C26 Zr1 74.6(3) . . ?
C27 C26 H26 126.2 . . ?
C27 C26 C25 107.6(5) . . ?
C25 C26 Zr1 72.8(3) . . ?
C25 C26 H26 126.2 . . ?
C9 C8 H8 120.9 . . ?
C9 C8 C7 118.1(5) . . ?
C7 C8 H8 120.9 . . ?
O1 C6 C3 115.3(4) . . ?
O2 C6 O1 125.5(4) . . ?
O2 C6 C3 119.2(4) . . ?
O4 C12 C9 116.4(5) . . ?
O3 C12 O4 126.2(5) . . ?
O3 C12 C9 117.4(5) . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
O6 C18 O5 126.3(4) . . ?
O6 C18 C15 115.6(4) . . ?
O5 C18 C15 118.1(4) . . ?
C43B O13 H13B 109.5 . . ?
C43A O13 H13A 109.5 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C2 C3 C6 122.4(5) . . ?
C2 C3 C4 117.8(5) . . ?
C4 C3 C6 119.8(5) . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 N4 C21 120.5(6) . . ?
C19 N4 C20 121.6(6) . . ?
C21 N4 C20 117.9(7) . . ?
N3 C13 C14 122.7(5) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
Zr3 C39 H39 119.1 . . ?
C35 C39 Zr3 74.0(3) . . ?
C35 C39 H39 125.9 . . ?
C38 C39 Zr3 72.9(3) . . ?
C38 C39 H39 125.9 . . ?
C38 C39 C35 108.2(5) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
Zr3 C36 H36 117.2 . . ?
C37 C36 Zr3 73.8(3) . . ?
C37 C36 H36 125.7 . . ?
C37 C36 C35 108.5(5) . . ?
C35 C36 Zr3 75.3(3) . . ?
C35 C36 H36 125.7 . . ?
Zr3 C37 H37 117.8 . . ?
C36 C37 Zr3 74.1(3) . . ?
C36 C37 H37 126.1 . . ?
C36 C37 C38 107.9(5) . . ?
C38 C37 Zr3 74.1(3) . . ?
C38 C37 H37 126.1 . . ?
Zr3 C35 H35 119.2 . . ?
C39 C35 Zr3 74.0(3) . . ?
C39 C35 C36 107.5(5) . . ?
C39 C35 H35 126.2 . . ?
C36 C35 Zr3 72.5(3) . . ?
C36 C35 H35 126.2 . . ?
Zr1 C27 H27 119.0 . . ?
C26 C27 Zr1 73.7(3) . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.0(5) . . ?
C28 C27 Zr1 73.1(3) . . ?
C28 C27 H27 126.0 . . ?
Zr3 C38 H38 117.5 . . ?
C39 C38 Zr3 75.2(3) . . ?
C39 C38 C37 107.8(5) . . ?
C39 C38 H38 126.1 . . ?
C37 C38 Zr3 73.3(3) . . ?
C37 C38 H38 126.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O20 N8 O18 120.6(6) . . ?
O19 N8 O20 121.5(8) . . ?
O19 N8 O18 117.9(7) . . ?
N2 C7 C8 124.1(5) . . ?
N2 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
Zr2 C33 H33 118.3 . . ?
C32 C33 Zr2 74.0(3) . . ?
C32 C33 H33 125.8 . . ?
C32 C33 C34 108.4(6) . . ?
C34 C33 Zr2 73.8(3) . . ?
C34 C33 H33 125.8 . . ?
O7 C19 N4 124.5(6) . . ?
O7 C19 H19 117.8 . . ?
N4 C19 H19 117.8 . . ?
Zr1 C25 H25 117.7 . . ?
C26 C25 Zr1 74.7(3) . . ?
C26 C25 H25 126.4 . . ?
C29 C25 Zr1 73.4(3) . . ?
C29 C25 C26 107.2(5) . . ?
C29 C25 H25 126.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.7 . . ?
Zr2 C32 H32 118.4 . . ?
C33 C32 Zr2 74.7(3) . . ?
C33 C32 H32 125.3 . . ?
C31 C32 Zr2 73.4(4) . . ?
C31 C32 C33 109.4(6) . . ?
C31 C32 H32 125.3 . . ?
C9 C10 H10A 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10A 120.2 . . ?
Zr1 C29 H29 117.0 . . ?
C25 C29 Zr1 74.2(3) . . ?
C25 C29 H29 125.8 . . ?
C28 C29 Zr1 75.1(3) . . ?
C28 C29 C25 108.4(5) . . ?
C28 C29 H29 125.8 . . ?
Zr2 C31 H31 116.9 . . ?
C32 C31 Zr2 75.5(4) . . ?
C32 C31 H31 126.0 . . ?
C32 C31 C30 108.0(6) . . ?
C30 C31 Zr2 73.6(4) . . ?
C30 C31 H31 126.0 . . ?
N1 C5 C4 124.1(6) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
Zr1 C28 H28 118.1 . . ?
C27 C28 Zr1 74.9(3) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 Zr1 73.3(3) . . ?
C29 C28 C27 108.8(5) . . ?
C29 C28 H28 125.6 . . ?
N2 C11 C10 123.2(5) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
Zr2 C34 H34 118.3 . . ?
C33 C34 Zr2 74.5(4) . . ?
C33 C34 H34 126.2 . . ?
C33 C34 C30 107.5(6) . . ?
C30 C34 Zr2 72.9(3) . . ?
C30 C34 H34 126.2 . . ?
C22 N5 C23 124.6(10) . . ?
C22 N5 C24B 118.8(10) . . ?
C22 N5 C24A 112.7(10) . . ?
C23 N5 C24B 113.6(11) . . ?
C23 N5 C24A 117.1(10) . . ?
Zr2 C30 H30 117.1 . . ?
C31 C30 Zr2 73.5(3) . . ?
C31 C30 H30 126.6 . . ?
C34 C30 Zr2 74.9(4) . . ?
C34 C30 C31 106.8(6) . . ?
C34 C30 H30 126.6 . . ?
O8 C22 N5 129.3(11) . . ?
O8 C22 H22 115.3 . . ?
N5 C22 H22 115.3 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C43B H43A 110.2 . . ?
O13 C43B H43B 110.2 . . ?
O13 C43B C44B 107.7(11) . . ?
H43A C43B H43B 108.5 . . ?
C44B C43B H43A 110.2 . . ?
C44B C43B H43B 110.2 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 N6 C42 123.2(9) . . ?
C40 N6 C41 119.5(9) . . ?
C41 N6 C42 116.6(9) . . ?
O14 C40 N6 124.1(9) . . ?
O14 C40 H40 118.0 . . ?
N6 C40 H40 118.0 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
O13 C43A C44A 106(4) . . ?
O13 C43A H43C 110.4 . . ?
O13 C43A H43D 110.4 . . ?
C44A C43A H43C 110.4 . . ?
C44A C43A H43D 110.4 . . ?
H43C C43A H43D 108.6 . . ?
N5 C24B H24A 109.5 . . ?
N5 C24B H24B 109.5 . . ?
N5 C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
N5 C24A H24D 109.5 . . ?
N5 C24A H24E 109.5 . . ?
N5 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
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
Zr1 Zr2 3.3493(5) . ?
Zr1 Zr3 3.3405(5) . ?
Zr1 O11 2.076(3) . ?
Zr1 O9 2.133(3) . ?
Zr1 O6 2.178(3) 2_645 ?
Zr1 O12 2.121(3) . ?
Zr1 O2 2.227(3) . ?
Zr1 C26 2.551(5) . ?
Zr1 C27 2.561(5) . ?
Zr1 C25 2.526(5) . ?
Zr1 C29 2.516(5) . ?
Zr1 C28 2.539(6) . ?
Zr2 Zr3 3.3438(5) . ?
Zr2 O11 2.065(3) . ?
Zr2 O9 2.119(3) . ?
Zr2 O10 2.124(3) . ?
Zr2 O4 2.199(3) 4_575 ?
Zr2 O5 2.226(3) 2_645 ?
Zr2 C33 2.547(6) . ?
Zr2 C32 2.539(6) . ?
Zr2 C31 2.512(6) . ?
Zr2 C34 2.539(6) . ?
Zr2 C30 2.513(6) . ?
Zr3 O11 2.079(3) . ?
Zr3 O1 2.165(3) . ?
Zr3 O10 2.122(3) . ?
Zr3 O12 2.122(3) . ?
Zr3 O3 2.210(3) 4_575 ?
Zr3 C39 2.550(5) . ?
Zr3 C36 2.514(5) . ?
Zr3 C37 2.510(5) . ?
Zr3 C35 2.550(5) . ?
Zr3 C38 2.520(5) . ?
Co1 Cl1 2.372(2) . ?
Co1 O7 2.098(4) . ?
Co1 O8 2.118(4) . ?
Co1 N3 2.156(4) . ?
Co1 N1 2.164(5) . ?
Co1 N2 2.172(4) . ?
O9 H9 0.80(2) . ?
O1 C6 1.275(6) . ?
O6 C18 1.253(6) . ?
O10 H10 0.81(12) . ?
O12 H12 0.81(12) . ?
O4 C12 1.264(6) . ?
O5 C18 1.262(6) . ?
O2 C6 1.254(6) . ?
O3 C12 1.263(6) . ?
O15 N7 1.251(7) . ?
O7 C19 1.255(7) . ?
O8 C22 1.191(9) . ?
N3 C17 1.342(7) . ?
N3 C13 1.341(7) . ?
N1 C1 1.347(7) . ?
N1 C5 1.331(8) . ?
N2 C7 1.327(7) . ?
N2 C11 1.328(7) . ?
O20 N8 1.248(8) . ?
C15 C16 1.391(7) . ?
C15 C18 1.500(7) . ?
C15 C14 1.383(7) . ?
C9 C8 1.380(8) . ?
C9 C12 1.496(7) . ?
C9 C10 1.376(8) . ?
N7 O17A 1.262(9) . ?
N7 O16A 1.224(10) . ?
N7 O17B 1.297(14) . ?
N7 O16B 1.235(16) . ?
O14 C40 1.192(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(8) . ?
C26 C25 1.424(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(7) . ?
C6 C3 1.499(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(7) . ?
O13 H13B 0.8400 . ?
O13 H13A 0.8400 . ?
O13 C43B 1.440(14) . ?
O13 C43A 1.45(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(7) . ?
C3 C2 1.375(7) . ?
C3 C4 1.399(8) . ?
C17 H17 0.9500 . ?
N4 C19 1.319(8) . ?
N4 C21 1.432(11) . ?
N4 C20 1.466(9) . ?
C13 H13 0.9500 . ?
C39 H39 0.9500 . ?
C39 C35 1.407(8) . ?
C39 C38 1.397(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(8) . ?
C36 C35 1.407(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.415(8) . ?
C35 H35 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.406(8) . ?
C38 H38 0.9500 . ?
C2 H2 0.9500 . ?
N8 O18 1.255(10) . ?
N8 O19 1.237(8) . ?
C7 H7 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.376(10) . ?
C33 C34 1.388(11) . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C29 1.410(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.353(10) . ?
C10 H10A 0.9500 . ?
C10 C11 1.383(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.419(11) . ?
C5 H5 0.9500 . ?
C28 H28 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34 0.9500 . ?
C34 C30 1.399(12) . ?
N5 C22 1.306(13) . ?
N5 C23 1.419(10) . ?
N5 C24B 1.47(2) . ?
N5 C24A 1.57(2) . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C43B C44B 1.46(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N6 C40 1.368(12) . ?
N6 C42 1.478(12) . ?
N6 C41 1.468(13) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C44A C43A 1.50(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
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
Zr1 O6 C18 O5 -8.5(7) 2_655 . . . ?
Zr1 O6 C18 C15 172.6(3) 2_655 . . . ?
Zr1 O2 C6 O1 12.8(7) . . . . ?
Zr1 O2 C6 C3 -167.0(3) . . . . ?
Zr1 C26 C27 C28 65.6(4) . . . . ?
Zr1 C26 C25 C29 -66.7(4) . . . . ?
Zr1 C27 C28 C29 66.0(4) . . . . ?
Zr1 C25 C29 C28 -67.9(4) . . . . ?
Zr1 C29 C28 C27 -67.1(4) . . . . ?
Zr2 O4 C12 O3 3.3(8) 4_676 . . . ?
Zr2 O4 C12 C9 179.7(3) 4_676 . . . ?
Zr2 O5 C18 O6 5.0(7) 2_655 . . . ?
Zr2 O5 C18 C15 -176.1(3) 2_655 . . . ?
Zr2 C33 C32 C31 65.7(4) . . . . ?
Zr2 C33 C34 C30 -66.0(4) . . . . ?
Zr2 C32 C31 C30 67.1(4) . . . . ?
Zr2 C31 C30 C34 68.2(4) . . . . ?
Zr2 C34 C30 C31 -67.2(4) . . . . ?
Zr3 O1 C6 O2 -16.6(7) . . . . ?
Zr3 O1 C6 C3 163.3(3) . . . . ?
Zr3 O3 C12 O4 -4.3(8) 4_676 . . . ?
Zr3 O3 C12 C9 179.4(3) 4_676 . . . ?
Zr3 C39 C35 C36 -65.2(4) . . . . ?
Zr3 C39 C38 C37 66.5(4) . . . . ?
Zr3 C36 C37 C38 -66.9(4) . . . . ?
Zr3 C36 C35 C39 66.2(4) . . . . ?
Zr3 C37 C38 C39 -67.8(4) . . . . ?
Co1 O7 C19 N4 163.5(4) . . . . ?
Co1 O8 C22 N5 -145.6(8) . . . . ?
Co1 N3 C17 C16 -173.8(4) . . . . ?
Co1 N3 C13 C14 173.0(4) . . . . ?
Co1 N1 C1 C2 -169.5(4) . . . . ?
Co1 N1 C5 C4 168.9(6) . . . . ?
Co1 N2 C7 C8 -162.4(4) . . . . ?
Co1 N2 C11 C10 162.6(6) . . . . ?
O1 C6 C3 C2 -179.1(5) . . . . ?
O1 C6 C3 C4 -0.1(7) . . . . ?
O2 C6 C3 C2 0.8(7) . . . . ?
O2 C6 C3 C4 179.8(5) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
C15 C16 C17 N3 1.2(8) . . . . ?
C15 C14 C13 N3 1.1(8) . . . . ?
C9 C8 C7 N2 0.8(8) . . . . ?
C9 C10 C11 N2 -0.6(11) . . . . ?
C26 C27 C28 Zr1 -66.0(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C26 C25 C29 Zr1 67.6(4) . . . . ?
C26 C25 C29 C28 -0.3(6) . . . . ?
C8 C9 C12 O4 -175.9(5) . . . . ?
C8 C9 C12 O3 0.8(8) . . . . ?
C8 C9 C10 C11 5.0(10) . . . . ?
C6 C3 C2 C1 178.3(5) . . . . ?
C6 C3 C4 C5 -179.2(6) . . . . ?
C12 C9 C8 C7 171.7(5) . . . . ?
C12 C9 C10 C11 -171.8(6) . . . . ?
C16 C15 C18 O6 -176.7(4) . . . . ?
C16 C15 C18 O5 4.3(7) . . . . ?
C16 C15 C14 C13 -0.3(7) . . . . ?
C18 C15 C16 C17 -178.4(5) . . . . ?
C18 C15 C14 C13 177.4(4) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C14 C15 C18 O6 5.7(7) . . . . ?
C14 C15 C18 O5 -173.3(4) . . . . ?
C3 C4 C5 N1 1.8(12) . . . . ?
C17 N3 C13 C14 -0.8(8) . . . . ?
C13 N3 C17 C16 -0.4(8) . . . . ?
C1 N1 C5 C4 -2.3(11) . . . . ?
C36 C37 C38 Zr3 66.9(4) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C37 C36 C35 Zr3 -66.9(4) . . . . ?
C37 C36 C35 C39 -0.7(6) . . . . ?
C35 C39 C38 Zr3 -66.1(4) . . . . ?
C35 C39 C38 C37 0.4(6) . . . . ?
C35 C36 C37 Zr3 67.9(4) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C27 C26 C25 Zr1 67.0(4) . . . . ?
C27 C26 C25 C29 0.3(6) . . . . ?
C38 C39 C35 Zr3 65.3(4) . . . . ?
C38 C39 C35 C36 0.1(6) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C7 N2 C11 C10 -3.7(10) . . . . ?
C33 C32 C31 Zr2 -66.6(4) . . . . ?
C33 C32 C31 C30 0.5(7) . . . . ?
C33 C34 C30 Zr2 67.0(5) . . . . ?
C33 C34 C30 C31 -0.2(7) . . . . ?
C25 C26 C27 Zr1 -65.8(4) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C25 C29 C28 Zr1 67.3(4) . . . . ?
C25 C29 C28 C27 0.2(6) . . . . ?
C4 C3 C2 C1 -0.7(8) . . . . ?
C32 C33 C34 Zr2 66.5(4) . . . . ?
C32 C33 C34 C30 0.5(7) . . . . ?
C32 C31 C30 Zr2 -68.4(4) . . . . ?
C32 C31 C30 C34 -0.2(7) . . . . ?
C10 C9 C8 C7 -5.1(8) . . . . ?
C10 C9 C12 O4 0.8(8) . . . . ?
C10 C9 C12 O3 177.5(6) . . . . ?
C5 N1 C1 C2 1.3(9) . . . . ?
C11 N2 C7 C8 3.7(8) . . . . ?
C34 C33 C32 Zr2 -66.4(4) . . . . ?
C34 C33 C32 C31 -0.6(7) . . . . ?
C21 N4 C19 O7 -2.3(10) . . . . ?
C20 N4 C19 O7 178.1(6) . . . . ?
C42 N6 C40 O14 170.2(10) . . . . ?
C41 N6 C40 O14 0.7(15) . . . . ?
C23 N5 C22 O8 -173.7(9) . . . . ?
C24B N5 C22 O8 26.8(18) . . . . ?
C24A N5 C22 O8 -21.1(17) . . . . ?
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
-2.5294 -11.5798 -3.5168 0.2318 0.9630 0.1377
-0.5871 -1.1725 12.5721 -0.0270 -0.1050 -0.9941
2.6842 12.0594 1.7087 -0.2337 -0.9723 0.0089
7.5996 -0.7476 -10.5532 0.6933 -0.1680 0.7008
9.7219 -3.6783 -1.7666 0.9703 -0.2332 -0.0644
-6.1222 -0.1631 11.8007 -0.5351 0.1302 -0.8347
-9.4995 3.9066 0.3793 -0.9577 0.2299 0.1732
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 0.500 394.4 96.9 '2 C3H7ON'
2 0.500 0.500 0.000 394.4 96.9 '2 C3H7ON'
