#------------------------------------------------------------------------------
#$Date: 2020-04-29 22:24:03 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003537.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_4003537
loop_
_publ_author_name
'Lyndon, Richelle'
'You, Wenqin'
'Ma, Yao'
'Bacsa, John'
'Gong, Yutao'
'Stangland, Eric E.'
'Walton, Krista S.'
'Sholl, David S.'
'Lively, Ryan P.'
_publ_section_title
;
 Tuning the Structures of Metal--Organic Frameworks via a Mixed-Linker
 Strategy for Ethylene/Ethane Kinetic Separation
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04177
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C63 H43 N27 Zn5, C3 H7 N1 O1'
_chemical_formula_sum            'C66 H50 N28 O Zn5'
_chemical_formula_weight         1578.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-10
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5953)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.96450(10)
_cell_length_b                   15.83910(10)
_cell_length_c                   21.1899(2)
_cell_measurement_reflns_used    15273
_cell_measurement_temperature    104(1)
_cell_measurement_theta_max      76.0420
_cell_measurement_theta_min      3.4700
_cell_volume                     3336.12(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -117.00 -92.00   0.50    4.00    --  -49.66-125.00 -30.00   50
  2  ω     54.00  86.00   0.50   16.00    --  104.44 -57.00 -60.00   64
  3  ω   -116.00 -71.00   0.50    4.00    --  -49.66-125.00-120.00   90
  4  ω     36.00  65.00   0.50   16.00    --  104.44 -57.00 -30.00   58
  5  ω   -110.00 -74.00   0.50    4.00    --  -49.66-125.00-150.00   72
  6  ω     34.00  87.00   0.50   16.00    --  104.44 -57.00   0.00  106
  7  ω   -138.00-113.00   0.50   16.00    --  -84.25 -57.00 150.00   50
  8  ω     33.00  86.00   0.50   16.00    --  104.44 -57.00 150.00  106
  9  ω     -4.00  21.00   0.50    4.00    --   49.66 -57.00 150.00   50
 10  ω     31.00  82.00   0.50   16.00    --  104.44 -19.00 -60.00  102
 11  ω    -81.00 -37.00   0.50    4.00    --  -49.66 -57.00 150.00   88
 12  ω     87.00 112.00   0.50   16.00    --  104.44 -19.00 -60.00   50
 13  ω     32.00 107.00   0.50   16.00    --  104.44 -19.00  60.00  150
 14  ω     64.00 121.00   0.50    4.00    --   49.66  38.00   0.00  114
 15  ω    110.00 169.00   0.50   16.00    --  104.44  19.00-150.00  118
 16  ω    -59.00  16.00   0.50    4.00    --  -49.66  57.00 -67.00  150
 17  ω     99.00 172.00   0.50   16.00    --  104.44  38.00 -90.00  146
 18  ω    -84.00 -39.00   0.50   16.00    --  -84.25  57.00 -67.00   90
 19  ω     99.00 176.00   0.50   16.00    --  104.44  38.00-120.00  154
 20  ω     86.00 119.00   0.50    4.00    --   49.66  57.00 -67.00   66
 21  ω    135.00 162.00   0.50   16.00    --  104.44  57.00 -67.00   54
;
_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      -0.0145609000
_diffrn_orient_matrix_UB_12      -0.0488036000
_diffrn_orient_matrix_UB_13      -0.0630074000
_diffrn_orient_matrix_UB_21      0.1362583000
_diffrn_orient_matrix_UB_22      -0.0434827000
_diffrn_orient_matrix_UB_23      0.0164886000
_diffrn_orient_matrix_UB_31      -0.0724219000
_diffrn_orient_matrix_UB_32      -0.0719880000
_diffrn_orient_matrix_UB_33      0.0327501000
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24553
_diffrn_reflns_point_group_measured_fraction_full 0.779
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.375
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15a (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 2765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         10214
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+4.3878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.459
_reflns_Friedel_fraction_full    0.541
_reflns_Friedel_fraction_max     0.477
_reflns_number_gt                9517
_reflns_number_total             10214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b04177_si_004.cif
_cod_data_source_block           126-6
_cod_database_code               4003537
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C128  H96  N52  O4  Zn10  '
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Restrained distances
 N1S_1-C3S_1 = N1S_1-C2S_1
 1.459 with sigma of 0.007
 O5S_2-C4S_2
 1.22 with sigma of 0.005
3. Restrained planarity
 C4S_2, O5S_2, N1S_2, C2S_2, C3S_2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N1S_1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C2S_1) = Uanis(C2S_2)
Uanis(N1S_1) = Uanis(N1S_2)
Uanis(C3S_1) = Uanis(C3S_2)
Uanis(C4S_1) = Uanis(C4S_2)
Uanis(O5S_1) = Uanis(O5S_2)
5. Rigid body (RIGU) restrains
 N1S_1, O5S_1, C4S_1, C2S_1, C3S_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
6. Same fragment restrains
{O5S_2, N1S_2, C2S_2, C3S_2, C4S_2}
as
{O5S_1, N1S_1, C2S_1, C3S_1, C4S_1} sigma for 1-2: 0.002 1-3: 0.004
7. Others
 Sof(O5S)=Sof(N1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=Sof(C3S)=Sof(H3SA)=
 Sof(H3SB)=Sof(H3SC)=Sof(C4S)=Sof(H4S)=1-FVAR(1)
 Sof(O5S)=Sof(N1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=Sof(C3S)=Sof(H3SA)=
 Sof(H3SB)=Sof(H3SC)=Sof(C4S)=Sof(H4S)=FVAR(1)
8.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
 C59(H59), C60(H60), C61(H61), C62(H62), C4S(H4S), C4S(H4S)
8.b Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C2S(H2SA,H2SB,H2SC)
8.c Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C3S(H3SA,H3SB,H3SC)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id 126-6
_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 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.605
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.88002(7) -0.04338(5) 0.00008(3) 0.01737(17) Uani 1 1 d . . . . .
Zn2 Zn 0.80363(9) 0.06795(5) 0.25706(4) 0.02468(19) Uani 1 1 d . . . . .
Zn3 Zn 1.13035(8) 0.02506(5) 0.49306(4) 0.02025(18) Uani 1 1 d . . . . .
Zn4 Zn 0.62487(8) -0.13649(5) 0.46037(4) 0.02142(18) Uani 1 1 d . . . . .
Zn5 Zn 0.63386(7) 0.28515(5) 0.04434(3) 0.01681(16) Uani 1 1 d . . . . .
N1 N 0.7622(5) -0.1411(3) -0.0283(2) 0.0214(10) Uani 1 1 d . . . . .
N2 N 1.0668(5) -0.0491(3) -0.0294(2) 0.0224(10) Uani 1 1 d . . . . .
N3 N 1.1358(5) -0.1200(3) -0.0170(2) 0.0217(10) Uani 1 1 d . . . . .
N4 N 1.2639(5) -0.1090(3) -0.0307(2) 0.0197(10) Uani 1 1 d . . . . .
N5 N 0.9016(5) -0.0530(3) 0.0952(2) 0.0219(10) Uani 1 1 d . . . . .
N6 N 0.8556(6) 0.0093(3) 0.1287(2) 0.0265(11) Uani 1 1 d . . . . .
N7 N 0.8562(6) -0.0119(3) 0.1892(2) 0.0280(12) Uani 1 1 d . . . . .
N8 N 0.9685(6) 0.0782(3) 0.3154(2) 0.0284(12) Uani 1 1 d . . . . .
N9 N 0.9780(5) 0.0453(4) 0.3735(2) 0.0275(12) Uani 1 1 d . . . . .
N10 N 1.1006(5) 0.0537(3) 0.4016(2) 0.0223(11) Uani 1 1 d . . . . .
N11 N 0.9503(5) -0.0004(3) 0.5258(2) 0.0225(11) Uani 1 1 d . . . . .
N12 N 0.8796(5) -0.0612(3) 0.4948(2) 0.0231(11) Uani 1 1 d . . . . .
N13 N 0.7547(5) -0.0633(3) 0.5125(2) 0.0216(10) Uani 1 1 d . . . . .
N14 N 0.5922(5) -0.0712(3) 0.3789(2) 0.0216(10) Uani 1 1 d . . . . .
N15 N 0.6637(6) 0.0060(3) 0.3018(2) 0.0299(12) Uani 1 1 d . . . . .
N16 N 1.2488(5) -0.0772(3) 0.5043(2) 0.0193(10) Uani 1 1 d . . . . .
N17 N 1.3753(5) -0.0650(3) 0.4895(2) 0.0230(11) Uani 1 1 d . . . . .
N18 N 1.4430(5) -0.1382(3) 0.4938(2) 0.0215(10) Uani 1 1 d . . . . .
N19 N 1.2179(5) 0.1216(3) 0.5394(2) 0.0216(10) Uani 1 1 d . . . . .
N20 N 1.3031(5) 0.2500(3) 0.5591(2) 0.0211(10) Uani 1 1 d . . . . .
N21 N 0.7387(5) 0.1761(3) 0.2182(2) 0.0225(11) Uani 1 1 d . . . . .
N22 N 0.6649(5) 0.2550(3) 0.1371(2) 0.0207(10) Uani 1 1 d . . . . .
N23 N 0.7048(5) 0.1932(3) -0.0086(2) 0.0200(10) Uani 1 1 d . . . . .
N24 N 0.7878(5) 0.0655(3) -0.0241(2) 0.0194(10) Uani 1 1 d . . . . .
N25 N 0.6310(5) -0.1315(4) -0.0213(3) 0.0235(10) Uani 1 1 d . . . . .
N26 N 0.5666(5) -0.2031(3) -0.0357(2) 0.0197(10) Uani 1 1 d . . . . .
C1 C 0.6429(7) -0.3462(4) -0.0718(3) 0.0251(13) Uani 1 1 d . . . . .
H1 H 0.559388 -0.372639 -0.075165 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7582(7) -0.3879(4) -0.0852(3) 0.0285(14) Uani 1 1 d . . . . .
H2 H 0.752357 -0.444228 -0.097351 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8864(7) -0.3480(4) -0.0811(3) 0.0284(14) Uani 1 1 d . . . . .
H3 H 0.961984 -0.378362 -0.091051 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8997(6) -0.2655(4) -0.0628(3) 0.0233(12) Uani 1 1 d . . . . .
H4 H 0.983287 -0.239107 -0.060286 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7842(5) -0.2220(4) -0.0480(3) 0.0190(11) Uani 1 1 d . . . . .
C6 C 1.2785(6) -0.0287(4) -0.0529(3) 0.0187(12) Uani 1 1 d . . . . .
C7 C 1.3906(6) 0.0155(4) -0.0729(3) 0.0223(12) Uani 1 1 d . . . . .
H7 H 1.475592 -0.008879 -0.072052 0.027 Uiso 1 1 calc R U . . .
C8 C 1.3674(6) 0.0960(4) -0.0935(3) 0.0267(13) Uani 1 1 d . . . . .
H8 H 1.438626 0.126697 -0.107908 0.032 Uiso 1 1 calc R U . . .
C9 C 1.2385(6) 0.1350(4) -0.0940(3) 0.0273(14) Uani 1 1 d . . . . .
H9 H 1.227834 0.189982 -0.108968 0.033 Uiso 1 1 calc R U . . .
C10 C 1.1306(6) 0.0934(4) -0.0728(3) 0.0238(13) Uani 1 1 d . . . . .
H10 H 1.047055 0.119427 -0.071876 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1510(5) 0.0094(4) -0.0524(3) 0.0172(11) Uani 1 1 d . . . . .
C12 C 0.6910(6) -0.0241(3) 0.3600(2) 0.0168(11) Uani 1 1 d . . . . .
H12 H 0.770403 -0.013320 0.384370 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5381(8) -0.0243(4) 0.2817(3) 0.0355(17) Uani 1 1 d . . . . .
C14 C 0.4591(11) -0.0143(6) 0.2252(5) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.488218 0.018656 0.192483 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3385(12) -0.0543(7) 0.2193(5) 0.084(4) Uani 1 1 d . . . . .
H15 H 0.285910 -0.050321 0.181390 0.100 Uiso 1 1 calc R U . . .
C16 C 0.2913(10) -0.1014(6) 0.2692(6) 0.075(4) Uani 1 1 d . . . . .
H16 H 0.206815 -0.126372 0.264013 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3671(8) -0.1117(5) 0.3259(4) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.335837 -0.143076 0.358875 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4930(7) -0.0725(4) 0.3310(3) 0.0304(15) Uani 1 1 d . . . . .
C19 C 0.7408(6) -0.0009(4) 0.5569(3) 0.0226(12) Uani 1 1 d . . . . .
C20 C 0.6283(6) 0.0265(4) 0.5881(3) 0.0245(13) Uani 1 1 d . . . . .
H20 H 0.544977 0.000196 0.582050 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6487(7) 0.0936(5) 0.6276(3) 0.0317(15) Uani 1 1 d . . . . .
H21 H 0.577251 0.113085 0.649566 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7733(7) 0.1345(4) 0.6364(3) 0.0284(14) Uani 1 1 d . . . . .
H22 H 0.781344 0.180730 0.663488 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8838(7) 0.1086(4) 0.6064(3) 0.0266(13) Uani 1 1 d . . . . .
H23 H 0.966627 0.135405 0.613001 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8654(6) 0.0400(4) 0.5655(3) 0.0197(12) Uani 1 1 d . . . . .
C25 C 1.3573(6) -0.1994(4) 0.5114(3) 0.0189(12) Uani 1 1 d . . . . .
C26 C 1.3759(6) -0.2857(4) 0.5237(3) 0.0234(13) Uani 1 1 d . . . . .
H26 H 1.458486 -0.311857 0.520004 0.028 Uiso 1 1 calc R U . . .
C27 C 1.2649(7) -0.3299(4) 0.5414(3) 0.0277(14) Uani 1 1 d . . . . .
H27 H 1.273210 -0.387300 0.550069 0.033 Uiso 1 1 calc R U . . .
C28 C 1.1412(7) -0.2908(4) 0.5467(3) 0.0304(15) Uani 1 1 d . . . . .
H28 H 1.069226 -0.323175 0.558470 0.037 Uiso 1 1 calc R U . . .
C29 C 1.1212(7) -0.2062(4) 0.5350(3) 0.0288(14) Uani 1 1 d . . . . .
H29 H 1.037978 -0.180782 0.538844 0.035 Uiso 1 1 calc R U . . .
C30 C 1.2317(6) -0.1605(4) 0.5173(3) 0.0218(12) Uani 1 1 d . . . . .
C31 C 1.2503(6) 0.1965(4) 0.5157(3) 0.0176(11) Uani 1 1 d . . . . .
H31 H 1.237144 0.209866 0.472941 0.021 Uiso 1 1 calc R U . . .
C32 C 1.3053(6) 0.2066(4) 0.6164(3) 0.0200(12) Uani 1 1 d . . . . .
C33 C 1.3458(6) 0.2306(4) 0.6782(3) 0.0245(13) Uani 1 1 d . . . . .
H33 H 1.380726 0.284030 0.687091 0.029 Uiso 1 1 calc R U . . .
C34 C 1.3321(7) 0.1722(4) 0.7256(3) 0.0285(14) Uani 1 1 d . . . . .
H34 H 1.357222 0.186685 0.767353 0.034 Uiso 1 1 calc R U . . .
C35 C 1.2800(7) 0.0898(4) 0.7115(3) 0.0340(16) Uani 1 1 d . . . . .
H35 H 1.273542 0.051017 0.744106 0.041 Uiso 1 1 calc R U . . .
C36 C 1.2397(6) 0.0671(4) 0.6515(3) 0.0283(13) Uani 1 1 d . . . . .
H36 H 1.204210 0.013813 0.642573 0.034 Uiso 1 1 calc R U . . .
C37 C 1.2531(6) 0.1264(4) 0.6035(3) 0.0208(12) Uani 1 1 d . . . . .
C38 C 1.1781(7) 0.0939(4) 0.3593(3) 0.0282(14) Uani 1 1 d . . . . .
C39 C 1.0938(8) 0.1102(4) 0.3050(3) 0.0323(15) Uani 1 1 d . . . . .
C40 C 1.1397(12) 0.1508(6) 0.2521(4) 0.057(3) Uani 1 1 d . . . . .
H40 H 1.083838 0.161574 0.215995 0.069 Uiso 1 1 calc R U . . .
C41 C 1.2729(14) 0.1736(7) 0.2572(5) 0.080(4) Uani 1 1 d . . . . .
H41 H 1.307350 0.202599 0.223753 0.096 Uiso 1 1 calc R U . . .
C42 C 1.3608(12) 0.1549(8) 0.3114(5) 0.081(4) Uani 1 1 d . . . . .
H42 H 1.451184 0.169426 0.311208 0.097 Uiso 1 1 calc R U . . .
C43 C 1.3155(8) 0.1161(6) 0.3640(4) 0.050(2) Uani 1 1 d . . . . .
H43 H 1.371582 0.105175 0.400011 0.060 Uiso 1 1 calc R U . . .
N44 N 0.7277(6) 0.1836(4) 0.1553(3) 0.0274(12) Uani 1 1 d . . . . .
C45 C 0.7597(6) 0.1244(3) 0.0178(3) 0.0149(10) Uani 1 1 d . . . . .
H45 H 0.776763 0.117878 0.061282 0.018 Uiso 1 1 calc R U . . .
C46 C 0.7455(6) 0.0989(4) -0.0828(3) 0.0214(12) Uani 1 1 d . . . . .
C47 C 0.6968(6) 0.1795(4) -0.0724(3) 0.0194(12) Uani 1 1 d . . . . .
C48 C 0.6482(6) 0.2305(4) -0.1234(3) 0.0251(13) Uani 1 1 d . . . . .
H48 H 0.617405 0.285074 -0.117091 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6482(7) 0.1961(5) -0.1824(3) 0.0315(16) Uani 1 1 d . . . . .
H49 H 0.616348 0.228022 -0.217131 0.038 Uiso 1 1 calc R U . . .
C50 C 0.6948(7) 0.1143(5) -0.1922(3) 0.0344(16) Uani 1 1 d . . . . .
H50 H 0.691167 0.093209 -0.233271 0.041 Uiso 1 1 calc R U . . .
C51 C 0.7456(6) 0.0640(5) -0.1437(3) 0.0288(13) Uani 1 1 d . . . . .
H51 H 0.778244 0.010078 -0.150690 0.035 Uiso 1 1 calc R U . . .
C52 C 0.6308(6) 0.2960(4) 0.1908(3) 0.0208(12) Uani 1 1 d . . . . .
C53 C 0.5644(7) 0.3714(4) 0.2001(3) 0.0321(15) Uani 1 1 d . . . . .
H53 H 0.531608 0.404086 0.165955 0.038 Uiso 1 1 calc R U . . .
C54 C 0.5486(8) 0.3964(5) 0.2613(3) 0.0393(17) Uani 1 1 d . . . . .
H54 H 0.504132 0.446661 0.268675 0.047 Uiso 1 1 calc R U . . .
C55 C 0.5981(7) 0.3474(4) 0.3123(3) 0.0331(15) Uani 1 1 d . . . . .
H55 H 0.585484 0.366062 0.353094 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6651(7) 0.2722(4) 0.3048(3) 0.0271(13) Uani 1 1 d . . . . .
H56 H 0.699119 0.240485 0.339194 0.033 Uiso 1 1 calc R U . . .
C57 C 0.6791(6) 0.2464(4) 0.2422(3) 0.0209(12) Uani 1 1 d . . . . .
C58 C 0.9047(6) -0.0932(4) 0.1954(3) 0.0223(12) Uani 1 1 d . . . . .
C59 C 0.9228(7) -0.1459(4) 0.2485(3) 0.0263(13) Uani 1 1 d . . . . .
H59 H 0.901402 -0.128702 0.288572 0.032 Uiso 1 1 calc R U . . .
C60 C 0.9745(7) -0.2253(4) 0.2375(3) 0.0303(14) Uani 1 1 d . . . . .
H60 H 0.985041 -0.263514 0.270796 0.036 Uiso 1 1 calc R U . . .
C61 C 1.0114(6) -0.2493(4) 0.1777(3) 0.0295(14) Uani 1 1 d . . . . .
H61 H 1.049886 -0.302260 0.173120 0.035 Uiso 1 1 calc R U . . .
C62 C 0.9934(6) -0.1984(4) 0.1256(3) 0.0263(13) Uani 1 1 d . . . . .
H62 H 1.017653 -0.215449 0.085973 0.032 Uiso 1 1 calc R U . . .
C63 C 0.9357(5) -0.1184(3) 0.1357(3) 0.0183(11) Uani 1 1 d . . . . .
C64 C 0.6576(6) -0.2617(4) -0.0526(3) 0.0186(11) Uani 1 1 d . . . . .
O5S_1 O 0.1347(13) 0.3062(9) 0.3791(6) 0.108(4) Uani 0.768(9) 1 d D . P A 1
N1S_1 N 0.0739(12) 0.3723(9) 0.2783(6) 0.092(3) Uani 0.768(9) 1 d D U P A 1
C2S_1 C -0.0197(18) 0.3879(17) 0.2241(8) 0.134(8) Uani 0.768(9) 1 d D . P A 1
H2SA_1 H -0.053905 0.444426 0.226206 0.201 Uiso 0.768(9) 1 calc R U P A 1
H2SB_1 H -0.092865 0.348523 0.224248 0.201 Uiso 0.768(9) 1 calc R U P A 1
H2SC_1 H 0.025722 0.381152 0.185925 0.201 Uiso 0.768(9) 1 calc R U P A 1
C3S_1 C 0.2088(14) 0.4028(12) 0.2743(9) 0.096(5) Uani 0.768(9) 1 d D . P A 1
H3SA_1 H 0.225310 0.412524 0.230819 0.144 Uiso 0.768(9) 1 calc R U P A 1
H3SB_1 H 0.271412 0.361679 0.292017 0.144 Uiso 0.768(9) 1 calc R U P A 1
H3SC_1 H 0.219952 0.454741 0.297509 0.144 Uiso 0.768(9) 1 calc R U P A 1
C4S_1 C 0.0580(18) 0.3332(12) 0.3355(7) 0.099(4) Uani 0.768(9) 1 d D . P A 1
H4S_1 H -0.032060 0.325252 0.342901 0.118 Uiso 0.768(9) 1 calc R U P A 1
O5S_2 O 0.002(4) 0.368(3) 0.3180(13) 0.108(4) Uani 0.232(9) 1 d D . P A 2
N1S_2 N 0.086(3) 0.387(2) 0.2146(12) 0.092(3) Uani 0.232(9) 1 d D . P A 2
C2S_2 C 0.065(5) 0.397(4) 0.1467(12) 0.134(8) Uani 0.232(9) 1 d D . P A 2
H2SA_2 H 0.136827 0.429740 0.131346 0.201 Uiso 0.232(9) 1 calc R U P A 2
H2SB_2 H -0.019129 0.424337 0.136449 0.201 Uiso 0.232(9) 1 calc R U P A 2
H2SC_2 H 0.064267 0.341895 0.127139 0.201 Uiso 0.232(9) 1 calc R U P A 2
C3S_2 C 0.220(3) 0.365(4) 0.2391(19) 0.096(5) Uani 0.232(9) 1 d D . P A 2
H3SA_2 H 0.239481 0.308450 0.226926 0.144 Uiso 0.232(9) 1 calc R U P A 2
H3SB_2 H 0.225489 0.369337 0.284420 0.144 Uiso 0.232(9) 1 calc R U P A 2
H3SC_2 H 0.283384 0.403169 0.222329 0.144 Uiso 0.232(9) 1 calc R U P A 2
C4S_2 C -0.003(3) 0.388(3) 0.2617(13) 0.099(4) Uani 0.232(9) 1 d D . P A 2
H4S_2 H -0.087059 0.408493 0.247419 0.118 Uiso 0.232(9) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0222
0 2 -1 0.0275
-2 -1 2 0.0438
0 0 1 0.0145
0 0 -1 0.0160
-2 1 1 0.0500
2 -1 -1 0.0524
-2 0 1 0.0412
2 0 -1 0.0465
-2 0 -1 0.0428
0 -1 -2 0.0229
0 -2 -1 0.0200
-1 0 2 0.0300
1 0 0 0.0451
2 4 12 0.0286
-1 0 1 0.0339
-5 0 -7 0.0347
5 0 -10 0.0364
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
N1 Zn1 N5 105.1(2) . . ?
N2 Zn1 N1 114.1(2) . . ?
N2 Zn1 N5 105.7(2) . . ?
N24 Zn1 N1 109.8(2) . . ?
N24 Zn1 N2 112.2(2) . . ?
N24 Zn1 N5 109.61(19) . . ?
N8 Zn2 N7 104.5(2) . . ?
N8 Zn2 N15 108.6(2) . . ?
N15 Zn2 N7 104.8(2) . . ?
N21 Zn2 N7 109.8(2) . . ?
N21 Zn2 N8 114.6(2) . . ?
N21 Zn2 N15 113.7(2) . . ?
N10 Zn3 N11 107.8(2) . . ?
N10 Zn3 N16 110.2(2) . . ?
N16 Zn3 N11 109.2(2) . . ?
N19 Zn3 N10 109.6(2) . . ?
N19 Zn3 N11 110.8(2) . . ?
N19 Zn3 N16 109.1(2) . . ?
N13 Zn4 N14 103.5(2) . . ?
N18 Zn4 N13 112.3(2) 1_455 . ?
N18 Zn4 N14 102.4(2) 1_455 . ?
N20 Zn4 N13 114.1(2) 2_746 . ?
N20 Zn4 N14 108.9(2) 2_746 . ?
N20 Zn4 N18 114.3(2) 2_746 1_455 ?
N4 Zn5 N22 107.1(2) 2_755 . ?
N4 Zn5 N23 109.1(2) 2_755 . ?
N4 Zn5 N26 115.1(2) 2_755 2_655 ?
N23 Zn5 N22 109.71(19) . . ?
N23 Zn5 N26 114.0(2) . 2_655 ?
N26 Zn5 N22 101.23(19) 2_655 . ?
N25 N1 Zn1 115.9(4) . . ?
N25 N1 C5 108.6(5) . . ?
C5 N1 Zn1 135.2(4) . . ?
N3 N2 Zn1 117.0(4) . . ?
N3 N2 C11 108.7(5) . . ?
C11 N2 Zn1 133.5(4) . . ?
N2 N3 N4 109.5(5) . . ?
N3 N4 Zn5 115.2(4) . 2_745 ?
N3 N4 C6 108.8(5) . . ?
C6 N4 Zn5 131.7(4) . 2_745 ?
N6 N5 Zn1 117.7(4) . . ?
N6 N5 C63 108.0(5) . . ?
C63 N5 Zn1 133.3(4) . . ?
N5 N6 N7 110.7(5) . . ?
N6 N7 Zn2 123.3(4) . . ?
N6 N7 C58 107.8(5) . . ?
C58 N7 Zn2 128.7(4) . . ?
N9 N8 Zn2 122.9(4) . . ?
N9 N8 C39 106.5(5) . . ?
C39 N8 Zn2 130.4(4) . . ?
N10 N9 N8 112.2(5) . . ?
N9 N10 Zn3 118.9(4) . . ?
N9 N10 C38 107.1(5) . . ?
C38 N10 Zn3 133.3(4) . . ?
N12 N11 Zn3 115.3(4) . . ?
N12 N11 C24 107.8(5) . . ?
C24 N11 Zn3 135.5(4) . . ?
N13 N12 N11 110.7(5) . . ?
N12 N13 Zn4 116.1(4) . . ?
N12 N13 C19 108.4(5) . . ?
C19 N13 Zn4 134.2(4) . . ?
C12 N14 Zn4 118.0(4) . . ?
C12 N14 C18 107.4(5) . . ?
C18 N14 Zn4 133.8(4) . . ?
C12 N15 Zn2 120.7(4) . . ?
C12 N15 C13 106.4(5) . . ?
C13 N15 Zn2 132.3(5) . . ?
N17 N16 Zn3 114.4(4) . . ?
N17 N16 C30 108.7(5) . . ?
C30 N16 Zn3 136.5(4) . . ?
N16 N17 N18 109.7(5) . . ?
N17 N18 Zn4 115.4(4) . 1_655 ?
N17 N18 C25 108.2(5) . . ?
C25 N18 Zn4 135.3(4) . 1_655 ?
C31 N19 Zn3 127.3(4) . . ?
C31 N19 C37 105.7(5) . . ?
C37 N19 Zn3 127.0(4) . . ?
C31 N20 Zn4 124.3(4) . 2_756 ?
C31 N20 C32 105.6(5) . . ?
C32 N20 Zn4 130.0(4) . 2_756 ?
N44 N21 Zn2 119.5(4) . . ?
N44 N21 C57 106.8(5) . . ?
C57 N21 Zn2 132.8(4) . . ?
N44 N22 Zn5 121.0(4) . . ?
N44 N22 C52 107.4(5) . . ?
C52 N22 Zn5 131.5(4) . . ?
C45 N23 Zn5 120.9(4) . . ?
C45 N23 C47 106.3(5) . . ?
C47 N23 Zn5 132.4(4) . . ?
C45 N24 Zn1 123.1(4) . . ?
C45 N24 C46 105.4(5) . . ?
C46 N24 Zn1 131.5(4) . . ?
N26 N25 N1 109.8(5) . . ?
N25 N26 Zn5 124.3(4) . 2_645 ?
N25 N26 C64 108.8(5) . . ?
C64 N26 Zn5 126.1(4) . 2_645 ?
C2 C1 H1 121.7 . . ?
C2 C1 C64 116.5(6) . . ?
C64 C1 H1 121.7 . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.4(6) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.1(6) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 133.0(5) . . ?
N1 C5 C64 106.1(5) . . ?
C4 C5 C64 120.9(5) . . ?
N4 C6 C7 132.2(6) . . ?
N4 C6 C11 106.1(5) . . ?
C11 C6 C7 121.7(5) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 C6 116.2(6) . . ?
C8 C7 H7 121.9 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(6) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(6) . . ?
C11 C10 H10 121.4 . . ?
N2 C11 C6 106.9(5) . . ?
N2 C11 C10 132.3(5) . . ?
C6 C11 C10 120.8(5) . . ?
N14 C12 N15 112.0(5) . . ?
N14 C12 H12 124.0 . . ?
N15 C12 H12 124.0 . . ?
N15 C13 C14 132.1(8) . . ?
N15 C13 C18 107.0(6) . . ?
C18 C13 C14 120.9(7) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 117.9(9) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(9) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.7(9) . . ?
C18 C17 H17 121.7 . . ?
N14 C18 C13 107.1(6) . . ?
N14 C18 C17 131.6(7) . . ?
C13 C18 C17 121.3(6) . . ?
N13 C19 C20 131.5(6) . . ?
N13 C19 C24 106.9(5) . . ?
C24 C19 C20 121.5(6) . . ?
C19 C20 H20 121.9 . . ?
C21 C20 C19 116.2(6) . . ?
C21 C20 H20 121.9 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(6) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.5(6) . . ?
C24 C23 H23 121.7 . . ?
N11 C24 C19 106.3(5) . . ?
N11 C24 C23 132.5(6) . . ?
C23 C24 C19 121.2(5) . . ?
N18 C25 C26 131.9(6) . . ?
N18 C25 C30 106.9(5) . . ?
C26 C25 C30 121.1(6) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 C25 116.5(6) . . ?
C27 C26 H26 121.7 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(6) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.6(6) . . ?
C30 C29 H29 121.7 . . ?
N16 C30 C25 106.4(5) . . ?
N16 C30 C29 132.2(6) . . ?
C29 C30 C25 121.5(6) . . ?
N19 C31 H31 123.3 . . ?
N20 C31 N19 113.5(5) . . ?
N20 C31 H31 123.3 . . ?
N20 C32 C33 132.0(6) . . ?
C37 C32 N20 107.3(5) . . ?
C37 C32 C33 120.7(6) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.7(6) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 117.9(6) . . ?
C37 C36 H36 121.0 . . ?
N19 C37 C32 108.0(5) . . ?
N19 C37 C36 130.4(6) . . ?
C32 C37 C36 121.6(5) . . ?
N10 C38 C39 106.8(6) . . ?
N10 C38 C43 130.9(7) . . ?
C39 C38 C43 122.3(7) . . ?
N8 C39 C38 107.4(5) . . ?
N8 C39 C40 130.4(8) . . ?
C40 C39 C38 122.3(8) . . ?
C39 C40 H40 122.3 . . ?
C41 C40 C39 115.3(9) . . ?
C41 C40 H40 122.3 . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(9) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(9) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 H43 122.4 . . ?
C42 C43 C38 115.2(9) . . ?
C42 C43 H43 122.4 . . ?
N21 N44 N22 111.5(5) . . ?
N23 C45 N24 113.2(5) . . ?
N23 C45 H45 123.4 . . ?
N24 C45 H45 123.4 . . ?
N24 C46 C51 130.8(6) . . ?
C47 C46 N24 107.2(5) . . ?
C47 C46 C51 122.1(6) . . ?
N23 C47 C46 107.9(5) . . ?
N23 C47 C48 131.4(6) . . ?
C46 C47 C48 120.7(6) . . ?
C47 C48 H48 121.6 . . ?
C49 C48 C47 116.9(6) . . ?
C49 C48 H48 121.6 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.9(6) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.5(6) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 H51 122.0 . . ?
C50 C51 C46 115.9(7) . . ?
C50 C51 H51 122.0 . . ?
N22 C52 C53 132.3(5) . . ?
N22 C52 C57 106.7(5) . . ?
C53 C52 C57 121.0(6) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 118.0(6) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(7) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.6(6) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 121.9 . . ?
C55 C56 C57 116.2(6) . . ?
C57 C56 H56 121.9 . . ?
N21 C57 C52 107.5(5) . . ?
N21 C57 C56 131.2(6) . . ?
C52 C57 C56 121.3(6) . . ?
N7 C58 C59 131.1(6) . . ?
N7 C58 C63 106.4(5) . . ?
C63 C58 C59 122.6(5) . . ?
C58 C59 H59 122.2 . . ?
C60 C59 C58 115.7(6) . . ?
C60 C59 H59 122.2 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.7(6) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 H61 118.5 . . ?
C62 C61 C60 122.9(6) . . ?
C62 C61 H61 118.5 . . ?
C61 C62 H62 122.0 . . ?
C61 C62 C63 116.0(6) . . ?
C63 C62 H62 122.0 . . ?
N5 C63 C58 107.0(5) . . ?
N5 C63 C62 131.9(6) . . ?
C58 C63 C62 121.1(5) . . ?
N26 C64 C1 131.9(5) . . ?
N26 C64 C5 106.7(5) . . ?
C1 C64 C5 121.4(5) . . ?
C3S_1 N1S_1 C2S_1 116.7(14) . . ?
C4S_1 N1S_1 C2S_1 131.7(13) . . ?
C4S_1 N1S_1 C3S_1 111.6(13) . . ?
N1S_1 C2S_1 H2SA_1 109.5 . . ?
N1S_1 C2S_1 H2SB_1 109.5 . . ?
N1S_1 C2S_1 H2SC_1 109.5 . . ?
H2SA_1 C2S_1 H2SB_1 109.5 . . ?
H2SA_1 C2S_1 H2SC_1 109.5 . . ?
H2SB_1 C2S_1 H2SC_1 109.5 . . ?
N1S_1 C3S_1 H3SA_1 109.5 . . ?
N1S_1 C3S_1 H3SB_1 109.5 . . ?
N1S_1 C3S_1 H3SC_1 109.5 . . ?
H3SA_1 C3S_1 H3SB_1 109.5 . . ?
H3SA_1 C3S_1 H3SC_1 109.5 . . ?
H3SB_1 C3S_1 H3SC_1 109.5 . . ?
O5S_1 C4S_1 N1S_1 135.2(18) . . ?
O5S_1 C4S_1 H4S_1 112.4 . . ?
N1S_1 C4S_1 H4S_1 112.4 . . ?
C3S_2 N1S_2 C2S_2 116.6(15) . . ?
C4S_2 N1S_2 C2S_2 131.5(14) . . ?
C4S_2 N1S_2 C3S_2 111.5(13) . . ?
N1S_2 C2S_2 H2SA_2 109.5 . . ?
N1S_2 C2S_2 H2SB_2 109.5 . . ?
N1S_2 C2S_2 H2SC_2 109.5 . . ?
H2SA_2 C2S_2 H2SB_2 109.5 . . ?
H2SA_2 C2S_2 H2SC_2 109.5 . . ?
H2SB_2 C2S_2 H2SC_2 109.5 . . ?
N1S_2 C3S_2 H3SA_2 109.5 . . ?
N1S_2 C3S_2 H3SB_2 109.5 . . ?
N1S_2 C3S_2 H3SC_2 109.5 . . ?
H3SA_2 C3S_2 H3SB_2 109.5 . . ?
H3SA_2 C3S_2 H3SC_2 109.5 . . ?
H3SB_2 C3S_2 H3SC_2 109.5 . . ?
O5S_2 C4S_2 N1S_2 135.5(19) . . ?
O5S_2 C4S_2 H4S_2 112.3 . . ?
N1S_2 C4S_2 H4S_2 112.3 . . ?
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 N1 2.008(5) . ?
Zn1 N2 2.006(5) . ?
Zn1 N5 2.018(5) . ?
Zn1 N24 2.004(5) . ?
Zn2 N7 2.012(5) . ?
Zn2 N8 1.992(5) . ?
Zn2 N15 1.997(6) . ?
Zn2 N21 1.989(5) . ?
Zn3 N10 1.992(5) . ?
Zn3 N11 2.009(5) . ?
Zn3 N16 2.008(5) . ?
Zn3 N19 1.986(5) . ?
Zn4 N13 2.009(5) . ?
Zn4 N14 2.019(5) . ?
Zn4 N18 1.992(5) 1_455 ?
Zn4 N20 1.990(5) 2_746 ?
Zn5 N4 1.994(5) 2_755 ?
Zn5 N22 2.026(5) . ?
Zn5 N23 1.997(5) . ?
Zn5 N26 2.002(5) 2_655 ?
N1 N25 1.335(7) . ?
N1 C5 1.371(8) . ?
N2 N3 1.333(7) . ?
N2 C11 1.363(7) . ?
N3 N4 1.340(7) . ?
N4 C6 1.367(7) . ?
N5 N6 1.316(7) . ?
N5 C63 1.372(7) . ?
N6 N7 1.324(7) . ?
N7 C58 1.379(7) . ?
N8 N9 1.334(7) . ?
N8 C39 1.379(9) . ?
N9 N10 1.328(7) . ?
N10 C38 1.379(8) . ?
N11 N12 1.339(7) . ?
N11 C24 1.390(7) . ?
N12 N13 1.325(7) . ?
N13 C19 1.378(8) . ?
N14 C12 1.320(7) . ?
N14 C18 1.365(8) . ?
N15 C12 1.333(7) . ?
N15 C13 1.380(9) . ?
N16 N17 1.335(7) . ?
N16 C30 1.362(8) . ?
N17 N18 1.341(7) . ?
N18 C25 1.361(7) . ?
N19 C31 1.337(8) . ?
N19 C37 1.380(7) . ?
N20 C31 1.333(7) . ?
N20 C32 1.393(8) . ?
N21 N44 1.335(7) . ?
N21 C57 1.376(8) . ?
N22 N44 1.336(7) . ?
N22 C52 1.373(8) . ?
N23 C45 1.326(7) . ?
N23 C47 1.366(8) . ?
N24 C45 1.333(7) . ?
N24 C46 1.389(7) . ?
N25 N26 1.327(7) . ?
N26 C64 1.364(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(9) . ?
C1 C64 1.404(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(8) . ?
C5 C64 1.406(8) . ?
C6 C7 1.408(8) . ?
C6 C11 1.407(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.425(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(10) . ?
C13 C18 1.394(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(10) . ?
C19 C20 1.410(8) . ?
C19 C24 1.401(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(8) . ?
C25 C26 1.401(8) . ?
C25 C30 1.408(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(8) . ?
C32 C37 1.393(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.429(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.354(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(8) . ?
C38 C39 1.400(10) . ?
C38 C43 1.411(10) . ?
C39 C40 1.396(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.373(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.425(18) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(13) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.389(9) . ?
C46 C51 1.404(8) . ?
C47 C48 1.407(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.396(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(9) . ?
C52 C57 1.400(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.404(8) . ?
C58 C59 1.404(8) . ?
C58 C63 1.383(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.397(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.369(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.414(8) . ?
O5S_1 C4S_1 1.234(7) . ?
N1S_1 C2S_1 1.449(8) . ?
N1S_1 C3S_1 1.437(8) . ?
N1S_1 C4S_1 1.381(19) . ?
C2S_1 H2SA_1 0.9600 . ?
C2S_1 H2SB_1 0.9600 . ?
C2S_1 H2SC_1 0.9600 . ?
C3S_1 H3SA_1 0.9600 . ?
C3S_1 H3SB_1 0.9600 . ?
C3S_1 H3SC_1 0.9600 . ?
C4S_1 H4S_1 0.9300 . ?
O5S_2 C4S_2 1.232(6) . ?
N1S_2 C2S_2 1.449(9) . ?
N1S_2 C3S_2 1.437(9) . ?
N1S_2 C4S_2 1.381(19) . ?
C2S_2 H2SA_2 0.9600 . ?
C2S_2 H2SB_2 0.9600 . ?
C2S_2 H2SC_2 0.9600 . ?
C3S_2 H3SA_2 0.9600 . ?
C3S_2 H3SB_2 0.9600 . ?
C3S_2 H3SC_2 0.9600 . ?
C4S_2 H4S_2 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 N25 N26 -173.8(4) . . . . ?
Zn1 N1 C5 C4 -8.4(10) . . . . ?
Zn1 N1 C5 C64 172.0(4) . . . . ?
Zn1 N2 N3 N4 -170.5(4) . . . . ?
Zn1 N2 C11 C6 168.4(4) . . . . ?
Zn1 N2 C11 C10 -10.9(10) . . . . ?
Zn1 N5 N6 N7 169.5(4) . . . . ?
Zn1 N5 C63 C58 -166.5(5) . . . . ?
Zn1 N5 C63 C62 14.3(10) . . . . ?
Zn1 N24 C45 N23 176.7(4) . . . . ?
Zn1 N24 C46 C47 -175.4(4) . . . . ?
Zn1 N24 C46 C51 5.2(9) . . . . ?
Zn2 N7 C58 C59 5.1(11) . . . . ?
Zn2 N7 C58 C63 -175.2(4) . . . . ?
Zn2 N8 N9 N10 174.6(4) . . . . ?
Zn2 N8 C39 C38 -173.4(4) . . . . ?
Zn2 N8 C39 C40 5.6(12) . . . . ?
Zn2 N15 C12 N14 -172.8(4) . . . . ?
Zn2 N15 C13 C14 -8.0(13) . . . . ?
Zn2 N15 C13 C18 171.9(5) . . . . ?
Zn2 N21 N44 N22 171.0(4) . . . . ?
Zn2 N21 C57 C52 -168.4(4) . . . . ?
Zn2 N21 C57 C56 13.0(10) . . . . ?
Zn3 N10 C38 C39 -168.6(5) . . . . ?
Zn3 N10 C38 C43 12.5(11) . . . . ?
Zn3 N11 N12 N13 -169.2(4) . . . . ?
Zn3 N11 C24 C19 165.8(4) . . . . ?
Zn3 N11 C24 C23 -12.4(10) . . . . ?
Zn3 N16 N17 N18 -175.2(4) . . . . ?
Zn3 N16 C30 C25 173.6(4) . . . . ?
Zn3 N16 C30 C29 -8.2(11) . . . . ?
Zn3 N19 C31 N20 177.3(4) . . . . ?
Zn3 N19 C37 C32 -176.9(4) . . . . ?
Zn3 N19 C37 C36 1.1(10) . . . . ?
Zn4 N13 C19 C20 9.9(10) . . . . ?
Zn4 N13 C19 C24 -166.4(4) . . . . ?
Zn4 N14 C12 N15 171.2(4) . . . . ?
Zn4 N14 C18 C13 -168.9(5) . . . . ?
Zn4 N14 C18 C17 11.0(12) . . . . ?
Zn4 N18 C25 C26 13.8(10) 1_655 . . . ?
Zn4 N18 C25 C30 -166.8(4) 1_655 . . . ?
Zn4 N20 C31 N19 175.2(4) 2_756 . . . ?
Zn4 N20 C32 C33 6.9(10) 2_756 . . . ?
Zn4 N20 C32 C37 -174.4(4) 2_756 . . . ?
Zn5 N4 C6 C7 -26.4(10) 2_745 . . . ?
Zn5 N4 C6 C11 154.5(4) 2_745 . . . ?
Zn5 N22 N44 N21 179.6(4) . . . . ?
Zn5 N22 C52 C53 -0.2(10) . . . . ?
Zn5 N22 C52 C57 -179.4(4) . . . . ?
Zn5 N23 C45 N24 172.8(4) . . . . ?
Zn5 N23 C47 C46 -170.6(4) . . . . ?
Zn5 N23 C47 C48 8.1(10) . . . . ?
Zn5 N26 C64 C1 -9.5(9) 2_645 . . . ?
Zn5 N26 C64 C5 170.5(4) 2_645 . . . ?
N1 N25 N26 Zn5 -170.8(4) . . . 2_645 ?
N1 N25 N26 C64 0.0(6) . . . . ?
N1 C5 C64 N26 0.1(6) . . . . ?
N1 C5 C64 C1 -179.9(5) . . . . ?
N2 N3 N4 Zn5 -159.7(4) . . . 2_745 ?
N2 N3 N4 C6 -0.3(6) . . . . ?
N3 N2 C11 C6 -0.9(6) . . . . ?
N3 N2 C11 C10 179.8(6) . . . . ?
N3 N4 C6 C7 178.9(6) . . . . ?
N3 N4 C6 C11 -0.2(6) . . . . ?
N4 C6 C7 C8 178.9(6) . . . . ?
N4 C6 C11 N2 0.7(6) . . . . ?
N4 C6 C11 C10 -179.9(5) . . . . ?
N5 N6 N7 Zn2 176.4(4) . . . . ?
N5 N6 N7 C58 -0.4(7) . . . . ?
N6 N5 C63 C58 1.5(6) . . . . ?
N6 N5 C63 C62 -177.6(6) . . . . ?
N6 N7 C58 C59 -178.3(7) . . . . ?
N6 N7 C58 C63 1.3(7) . . . . ?
N7 C58 C59 C60 179.9(6) . . . . ?
N7 C58 C63 N5 -1.7(7) . . . . ?
N7 C58 C63 C62 177.5(5) . . . . ?
N8 N9 N10 Zn3 170.8(4) . . . . ?
N8 N9 N10 C38 -0.7(7) . . . . ?
N8 C39 C40 C41 -178.9(8) . . . . ?
N9 N8 C39 C38 0.6(7) . . . . ?
N9 N8 C39 C40 179.6(8) . . . . ?
N9 N10 C38 C39 1.0(7) . . . . ?
N9 N10 C38 C43 -177.8(7) . . . . ?
N10 C38 C39 N8 -1.0(7) . . . . ?
N10 C38 C39 C40 179.9(7) . . . . ?
N10 C38 C43 C42 178.8(8) . . . . ?
N11 N12 N13 Zn4 169.6(4) . . . . ?
N11 N12 N13 C19 0.4(6) . . . . ?
N12 N11 C24 C19 0.7(6) . . . . ?
N12 N11 C24 C23 -177.5(6) . . . . ?
N12 N13 C19 C20 176.3(6) . . . . ?
N12 N13 C19 C24 0.0(6) . . . . ?
N13 C19 C20 C21 -176.9(6) . . . . ?
N13 C19 C24 N11 -0.4(6) . . . . ?
N13 C19 C24 C23 178.0(5) . . . . ?
N15 C13 C14 C15 178.7(10) . . . . ?
N15 C13 C18 N14 -0.8(8) . . . . ?
N15 C13 C18 C17 179.4(7) . . . . ?
N16 N17 N18 Zn4 170.7(4) . . . 1_655 ?
N16 N17 N18 C25 0.4(6) . . . . ?
N17 N16 C30 C25 1.6(6) . . . . ?
N17 N16 C30 C29 179.9(6) . . . . ?
N17 N18 C25 C26 -178.8(6) . . . . ?
N17 N18 C25 C30 0.6(6) . . . . ?
N18 C25 C26 C27 179.5(6) . . . . ?
N18 C25 C30 N16 -1.4(6) . . . . ?
N18 C25 C30 C29 -179.9(5) . . . . ?
N20 C32 C33 C34 178.5(6) . . . . ?
N20 C32 C37 N19 -0.9(6) . . . . ?
N20 C32 C37 C36 -179.1(5) . . . . ?
N22 C52 C53 C54 -178.4(7) . . . . ?
N22 C52 C57 N21 -1.2(6) . . . . ?
N22 C52 C57 C56 177.6(5) . . . . ?
N23 C47 C48 C49 -176.9(6) . . . . ?
N24 C46 C47 N23 -2.2(6) . . . . ?
N24 C46 C47 C48 179.0(5) . . . . ?
N24 C46 C51 C50 179.3(6) . . . . ?
N25 N1 C5 C4 179.5(6) . . . . ?
N25 N1 C5 C64 -0.1(6) . . . . ?
N25 N26 C64 C1 179.9(6) . . . . ?
N25 N26 C64 C5 0.0(6) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C2 C1 C64 N26 -179.5(6) . . . . ?
C2 C1 C64 C5 0.4(9) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 179.6(6) . . . . ?
C3 C4 C5 C64 -0.8(8) . . . . ?
C4 C5 C64 N26 -179.6(5) . . . . ?
C4 C5 C64 C1 0.5(9) . . . . ?
C5 N1 N25 N26 0.1(7) . . . . ?
C6 C7 C8 C9 1.3(9) . . . . ?
C7 C6 C11 N2 -178.5(5) . . . . ?
C7 C6 C11 C10 0.8(9) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
C8 C9 C10 C11 -2.0(9) . . . . ?
C9 C10 C11 N2 -179.6(6) . . . . ?
C9 C10 C11 C6 1.2(9) . . . . ?
C11 N2 N3 N4 0.8(6) . . . . ?
C11 C6 C7 C8 -2.1(8) . . . . ?
C12 N14 C18 C13 0.6(7) . . . . ?
C12 N14 C18 C17 -179.5(8) . . . . ?
C12 N15 C13 C14 -179.3(9) . . . . ?
C12 N15 C13 C18 0.6(7) . . . . ?
C13 N15 C12 N14 -0.3(7) . . . . ?
C13 C14 C15 C16 2.6(19) . . . . ?
C14 C13 C18 N14 179.2(8) . . . . ?
C14 C13 C18 C17 -0.7(12) . . . . ?
C14 C15 C16 C17 -2.1(19) . . . . ?
C15 C16 C17 C18 0.2(15) . . . . ?
C16 C17 C18 N14 -178.7(8) . . . . ?
C16 C17 C18 C13 1.2(12) . . . . ?
C18 N14 C12 N15 -0.2(7) . . . . ?
C18 C13 C14 C15 -1.2(15) . . . . ?
C19 C20 C21 C22 0.9(10) . . . . ?
C20 C19 C24 N11 -177.2(5) . . . . ?
C20 C19 C24 C23 1.3(9) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C21 C22 C23 C24 1.1(10) . . . . ?
C22 C23 C24 N11 176.7(6) . . . . ?
C22 C23 C24 C19 -1.3(9) . . . . ?
C24 N11 N12 N13 -0.7(6) . . . . ?
C24 C19 C20 C21 -1.1(9) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C26 C25 C30 N16 178.1(5) . . . . ?
C26 C25 C30 C29 -0.4(9) . . . . ?
C26 C27 C28 C29 -0.4(10) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C28 C29 C30 N16 -177.9(6) . . . . ?
C28 C29 C30 C25 0.2(9) . . . . ?
C30 N16 N17 N18 -1.3(6) . . . . ?
C30 C25 C26 C27 0.2(8) . . . . ?
C31 N19 C37 C32 0.7(7) . . . . ?
C31 N19 C37 C36 178.7(7) . . . . ?
C31 N20 C32 C33 -178.1(6) . . . . ?
C31 N20 C32 C37 0.7(6) . . . . ?
C32 N20 C31 N19 -0.2(7) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C32 C37 N19 178.0(5) . . . . ?
C33 C32 C37 C36 -0.2(9) . . . . ?
C33 C34 C35 C36 -1.5(11) . . . . ?
C34 C35 C36 C37 1.2(10) . . . . ?
C35 C36 C37 N19 -178.2(6) . . . . ?
C35 C36 C37 C32 -0.4(9) . . . . ?
C37 N19 C31 N20 -0.3(7) . . . . ?
C37 C32 C33 C34 0.0(9) . . . . ?
C38 C39 C40 C41 -0.1(13) . . . . ?
C39 N8 N9 N10 0.0(7) . . . . ?
C39 C38 C43 C42 0.1(12) . . . . ?
C39 C40 C41 C42 2.2(16) . . . . ?
C40 C41 C42 C43 -3.3(18) . . . . ?
C41 C42 C43 C38 2.0(15) . . . . ?
C43 C38 C39 N8 178.0(7) . . . . ?
C43 C38 C39 C40 -1.1(11) . . . . ?
N44 N21 C57 C52 0.5(7) . . . . ?
N44 N21 C57 C56 -178.0(6) . . . . ?
N44 N22 C52 C53 -179.5(7) . . . . ?
N44 N22 C52 C57 1.3(6) . . . . ?
C45 N23 C47 C46 1.6(6) . . . . ?
C45 N23 C47 C48 -179.7(6) . . . . ?
C45 N24 C46 C47 1.8(6) . . . . ?
C45 N24 C46 C51 -177.5(6) . . . . ?
C46 N24 C45 N23 -0.9(6) . . . . ?
C46 C47 C48 C49 1.7(8) . . . . ?
C47 N23 C45 N24 -0.5(7) . . . . ?
C47 C46 C51 C50 0.0(9) . . . . ?
C47 C48 C49 C50 -0.3(9) . . . . ?
C48 C49 C50 C51 -1.3(11) . . . . ?
C49 C50 C51 C46 1.4(10) . . . . ?
C51 C46 C47 N23 177.3(5) . . . . ?
C51 C46 C47 C48 -1.6(9) . . . . ?
C52 N22 N44 N21 -1.1(7) . . . . ?
C52 C53 C54 C55 0.2(12) . . . . ?
C53 C52 C57 N21 179.6(6) . . . . ?
C53 C52 C57 C56 -1.7(9) . . . . ?
C53 C54 C55 C56 0.1(12) . . . . ?
C54 C55 C56 C57 -1.1(11) . . . . ?
C55 C56 C57 N21 -179.7(6) . . . . ?
C55 C56 C57 C52 1.9(9) . . . . ?
C57 N21 N44 N22 0.3(7) . . . . ?
C57 C52 C53 C54 0.6(10) . . . . ?
C58 C59 C60 C61 2.6(9) . . . . ?
C59 C58 C63 N5 178.0(6) . . . . ?
C59 C58 C63 C62 -2.8(9) . . . . ?
C59 C60 C61 C62 -3.2(10) . . . . ?
C60 C61 C62 C63 0.6(9) . . . . ?
C61 C62 C63 N5 -178.7(6) . . . . ?
C61 C62 C63 C58 2.3(9) . . . . ?
C63 N5 N6 N7 -0.7(7) . . . . ?
C63 C58 C59 C60 0.3(9) . . . . ?
C64 C1 C2 C3 -1.0(9) . . . . ?
C2S_1 N1S_1 C4S_1 O5S_1 166(2) . . . . ?
C3S_1 N1S_1 C4S_1 O5S_1 -14(3) . . . . ?
C2S_2 N1S_2 C4S_2 O5S_2 166(4) . . . . ?
C3S_2 N1S_2 C4S_2 O5S_2 -7(4) . . . . ?
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
-0.0010 -1.9992 1.0007 0.0345 0.1033 0.1768
0.0010 1.9992 -1.0007 -0.0345 -0.1033 -0.1768
-2.0031 -0.9977 2.0063 -0.0486 -0.1965 0.2826
-0.0001 0.0001 1.0003 -0.0630 0.0165 0.0328
0.0001 -0.0001 -1.0003 0.0630 -0.0165 -0.0328
-2.0021 1.0015 1.0056 -0.0831 -0.2998 0.1058
2.0021 -1.0015 -1.0056 0.0831 0.2998 -0.1058
-2.0026 0.0019 1.0058 -0.0343 -0.2564 0.1778
2.0026 -0.0019 -1.0058 0.0343 0.2564 -0.1778
-2.0024 0.0017 -0.9948 0.0918 -0.2893 0.1123
-0.0003 -0.9999 -2.0004 0.1748 0.0104 0.0065
-0.0009 -1.9994 -0.9999 0.1606 0.0703 0.1113
-1.0014 0.0011 2.0033 -0.1117 -0.1035 0.1381
1.0013 -0.0009 -0.0027 -0.0144 0.1364 -0.0725
1.6927 4.3807 11.6276 -0.9711 0.2319 -0.0571
-1.0013 0.0010 1.0030 -0.0487 -0.1199 0.1053
-5.2219 -0.4707 -7.2909 0.5584 -0.8113 0.1733
4.7546 0.0241 -10.0083 0.5602 0.4818 -0.6738
