#------------------------------------------------------------------------------
#$Date: 2019-10-24 02:55:12 +0300 (Thu, 24 Oct 2019) $
#$Revision: 219463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/43/7124370.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_7124370
loop_
_publ_author_name
'Yang, Xue'
'Giorgi, Michel'
'Karoui, Hakim'
'Gigmes, Didier'
'Hornebecq, Virginie'
'Ouari, Olivier'
'Kermagoret, Anthony'
'Bardelang, David'
_publ_section_title
;
 A single-crystal-to-single-crystal transformation affording photochromic
 3D MORF crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07121K
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety
'C24 H19 N2 O5.5 Zn0.5, C42 H42 N28 O14, 7.1(H2 O), N O3'
_chemical_formula_sum            'C66 H75.2 N31 O29.6 Zn0.5'
_chemical_formula_weight         1809.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2019-09-02 deposited with the CCDC.    2019-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.597(3)
_cell_length_b                   46.046(7)
_cell_length_c                   14.9947(15)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    125.00(10)
_cell_measurement_theta_max      65.8390
_cell_measurement_theta_min      3.2420
_cell_volume                     32173(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      125.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  48.00   1.00    5.00    --    0.00 -99.00   0.00   40
  2  ω     10.00  40.00   1.00    5.00    --    0.00 -99.00  60.00   30
  3  ω     14.00  42.00   1.00    5.00    --    0.00 -99.00 -60.00   28
  4  ω   -101.00   0.00   1.00   20.00    --  -52.94  19.00-180.00  101
  5  ω    -83.00 -20.00   1.00   20.00    --  -52.94 -57.00-180.00   63
  6  ω     94.00 121.00   1.00   20.00    --   52.94 125.00 -60.00   27
  7  ω      7.00  33.00   1.00   20.00    --   52.94  88.00-123.31   26
  8  ω     98.00 145.00   1.00   20.00    --   52.94 125.00   0.00   47
  9  ω    100.00 177.00   1.00   30.00    --  105.88  77.00-120.00   77
 10  ω     62.00  89.00   1.00   30.00    --  105.88  77.00-120.00   27
 11  ω     97.00 178.00   1.00   30.00    --  105.88  77.00-150.00   81
 12  ω    101.00 175.00   1.00   30.00    --  105.88 111.00  90.00   74
 13  ω     62.00  92.00   1.00   30.00    --  105.88  77.00-150.00   30
 14  ω     65.00  92.00   1.00   30.00    --  105.88  50.00-120.00   27
 15  ω     65.00  92.00   1.00   30.00    --  105.88  50.00 -90.00   27
 16  ω     62.00  95.00   1.00   30.00    --  105.88  63.00 -90.00   33
 17  ω     69.00  96.00   1.00   30.00    --  105.88  63.00-150.00   27
 18  ω     94.00 140.00   1.00   30.00    --  105.88 178.00 -60.00   46
 19  ω     63.00 144.00   1.00   30.00    --  105.88  77.00 -90.00   81
 20  ω     62.00  91.00   1.00   30.00    --  105.88  63.00-120.00   29
 21  ω    123.00 162.00   1.00   30.00    --  105.88 111.00  60.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170899000
_diffrn_orient_matrix_UB_12      0.0280111500
_diffrn_orient_matrix_UB_13      0.0171111500
_diffrn_orient_matrix_UB_21      0.0267931000
_diffrn_orient_matrix_UB_22      -0.0182465000
_diffrn_orient_matrix_UB_23      0.0226888000
_diffrn_orient_matrix_UB_31      0.0091353000
_diffrn_orient_matrix_UB_32      0.0011917000
_diffrn_orient_matrix_UB_33      -0.0987482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30628
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.868
_diffrn_reflns_theta_min         3.242
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             15040
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 2131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         12698
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1272
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3584
_refine_ls_wR_factor_ref         0.3893
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.736
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                9301
_reflns_number_total             12698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07121k2.cif
_cod_data_source_block           diac13
_cod_original_formula_sum        'C66 H75.20 N31 O29.60 Zn0.50'
_cod_database_code               7124370
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.692
_reflns_odcompleteness_completeness 97.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C14 \\sim N9: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C14 \\sim N10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
N8 \\sim C10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
3. Others
 Fixed Sof: H18C(0.5) H18D(0.5) O28(0.5) H28A(0.5) H28B(0.5) O29(0.5)
 H29C(0.5) H29D(0.5) O30(0.5) H30C(0.5) H30D(0.5) O31(0.5) H31A(0.5) H31B(0.5)
 O32(0.5) H32A(0.5) H32B(0.5) O33(0.3) H33A(0.3) H33B(0.3) O34(0.3) H34A(0.3)
 H34B(0.3)
4.a Riding coordinates:
 O17(H17C,H17D), O18(H18C,H18D), O3BA(H3BA,H3BB), O25(H25A,H25B), O26(H26A,
 H26B), O27(H27A,H27B), O28(H28A,H28B), O29(H29C,H29D), O30(H30C,H30D),
 O31(H31A,H31B), O32(H32A,H32B), O33(H33A,H33B), O34(H34A,H34B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10), C14(H14), C16(H16), C20(H20), C22(H22),
 C26(H26), C28(H28), C32(H32), C34(H34), C38(H38), C40(H40)
4.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B),
 C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B), C29(H29A,H29B), C30(H30A,H30B),
  C35(H35A,H35B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B)
4.d Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64),
  C65(H65)
;
_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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.686
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.750000 0.750000 0.9929(2) 0.1084(15) Uani 1 2 d S T P . .
O15 O 0.7392(6) 0.7201(5) 0.9134(11) 0.159(10) Uani 1 1 d . . . . .
O16 O 0.7450(3) 0.6821(3) 0.9991(8) 0.086(3) Uani 1 1 d . . . . .
O17 O 0.7951(5) 0.7372(3) 1.0059(10) 0.130(7) Uani 1 1 d . . . . .
H17C H 0.804714 0.745102 0.964321 0.195 Uiso 1 1 d R . . . .
H17D H 0.796464 0.719072 0.995711 0.195 Uiso 1 1 d R . . . .
O18 O 0.750000 0.750000 1.1248(9) 0.095(6) Uani 1 2 d S T P . .
H18C H 0.735100 0.758700 1.143719 0.142 Uiso 0.5 1 d R . . . .
H18D H 0.763910 0.760230 1.143719 0.142 Uiso 0.5 1 d R . . . .
O19 O 0.5375(2) 0.5214(3) -0.0229(7) 0.087(4) Uani 1 1 d . . . . .
O20 O 0.5611(2) 0.5517(4) -0.1123(7) 0.090(4) Uani 1 1 d . . . . .
N29 N 0.70044(18) 0.6299(3) 0.6203(7) 0.056(2) Uani 1 1 d . . . . .
N30 N 0.62625(18) 0.5761(3) 0.2538(8) 0.061(3) Uani 1 1 d . . . . .
C43 C 0.7411(3) 0.6931(5) 0.9215(9) 0.085(5) Uani 1 1 d . . . . .
C44 C 0.7333(3) 0.6734(4) 0.8446(12) 0.077(4) Uani 1 1 d . . . . .
C45 C 0.7163(3) 0.6486(5) 0.8578(12) 0.087(5) Uani 1 1 d . . . . .
H45 H 0.712305 0.642099 0.915167 0.104 Uiso 1 1 calc R . . . .
C46 C 0.7057(3) 0.6340(5) 0.7843(9) 0.080(5) Uani 1 1 d . . . . .
H46 H 0.693459 0.618252 0.790903 0.096 Uiso 1 1 calc R . . . .
C47 C 0.7140(2) 0.6438(4) 0.6996(9) 0.065(3) Uani 1 1 d . . . . .
C48 C 0.7322(3) 0.6667(4) 0.6846(10) 0.075(4) Uani 1 1 d . . . . .
H48 H 0.738277 0.671882 0.627704 0.090 Uiso 1 1 calc R . . . .
C49 C 0.7411(3) 0.6821(5) 0.7626(10) 0.080(5) Uani 1 1 d . . . . .
H49 H 0.752592 0.698498 0.756537 0.096 Uiso 1 1 calc R . . . .
C50 C 0.6883(3) 0.6485(4) 0.5640(11) 0.075(4) Uani 1 1 d . . . . .
H50 H 0.689048 0.668364 0.574321 0.090 Uiso 1 1 calc R . . . .
C51 C 0.6742(3) 0.6372(4) 0.4881(11) 0.072(4) Uani 1 1 d . . . . .
H51 H 0.666155 0.649618 0.445919 0.086 Uiso 1 1 calc R . . . .
C52 C 0.6726(2) 0.6068(3) 0.4776(8) 0.058(3) Uani 1 1 d . . . . .
C53 C 0.6844(4) 0.5896(4) 0.5385(11) 0.075(4) Uani 1 1 d . . . . .
H53 H 0.682979 0.569508 0.532798 0.090 Uiso 1 1 calc R . . . .
C54 C 0.6993(3) 0.6019(4) 0.6125(10) 0.072(4) Uani 1 1 d . . . . .
H54 H 0.708038 0.589969 0.654605 0.087 Uiso 1 1 calc R . . . .
C55 C 0.6570(2) 0.5961(3) 0.3990(8) 0.057(3) Uani 1 1 d . . . . .
C56 C 0.6293(3) 0.6069(4) 0.3788(11) 0.072(4) Uani 1 1 d . . . . .
H56 H 0.621241 0.621641 0.413056 0.087 Uiso 1 1 calc R . . . .
C57 C 0.6146(3) 0.5956(4) 0.3090(9) 0.069(4) Uani 1 1 d . . . . .
H57 H 0.595764 0.601558 0.299229 0.083 Uiso 1 1 calc R . . . .
C58 C 0.6523(3) 0.5643(4) 0.2767(11) 0.074(4) Uani 1 1 d . . . . .
H58 H 0.659762 0.549291 0.242498 0.089 Uiso 1 1 calc R . . . .
C59 C 0.6673(3) 0.5741(4) 0.3482(11) 0.073(4) Uani 1 1 d . . . . .
H59 H 0.684872 0.565631 0.362460 0.088 Uiso 1 1 calc R . . . .
C60 C 0.6089(2) 0.5648(3) 0.1797(8) 0.052(3) Uani 1 1 d . . . . .
C61 C 0.5822(3) 0.5555(5) 0.1945(11) 0.083(5) Uani 1 1 d . . . . .
H61 H 0.574345 0.556010 0.251546 0.100 Uiso 1 1 calc R . . . .
C62 C 0.5666(2) 0.5454(4) 0.1246(9) 0.067(4) Uani 1 1 d . . . . .
H62 H 0.549222 0.536127 0.134950 0.080 Uiso 1 1 calc R . . . .
C63 C 0.5764(2) 0.5486(3) 0.0387(9) 0.059(3) Uani 1 1 d . . . . .
C64 C 0.6042(2) 0.5584(4) 0.0234(9) 0.073(4) Uani 1 1 d . . . . .
H64 H 0.612042 0.558072 -0.033718 0.087 Uiso 1 1 calc R . . . .
C65 C 0.6204(3) 0.5688(5) 0.0963(10) 0.079(5) Uani 1 1 d . . . . .
H65 H 0.637959 0.577909 0.088145 0.095 Uiso 1 1 calc R . . . .
C66 C 0.5579(2) 0.5394(4) -0.0384(9) 0.066(3) Uani 1 1 d . . . . .
O1 O 0.7282(3) 0.5387(4) 0.6763(9) 0.098(4) Uani 1 1 d . . . . .
O2 O 0.7569(2) 0.5912(3) 0.5442(10) 0.091(4) Uani 1 1 d . . . . .
O3 O 0.7482(2) 0.6721(4) 0.4570(9) 0.105(5) Uani 1 1 d . . . . .
O4 O 0.6912(3) 0.7211(4) 0.4711(10) 0.104(4) Uani 1 1 d . . . . .
O5 O 0.6360(3) 0.6944(3) 0.5837(9) 0.088(3) Uani 1 1 d . . . . .
O6 O 0.6276(3) 0.6253(4) 0.6943(9) 0.096(4) Uani 1 1 d . . . . .
O7 O 0.6660(3) 0.5515(3) 0.7494(8) 0.093(4) Uani 1 1 d . . . . .
O8 O 0.69038(18) 0.4999(3) 0.3123(6) 0.069(3) Uani 1 1 d . . . . .
O9 O 0.7371(2) 0.5346(4) 0.1859(7) 0.098(5) Uani 1 1 d . . . . .
O10 O 0.7065(3) 0.6071(4) 0.1302(10) 0.101(4) Uani 1 1 d . . . . .
O11 O 0.6365(2) 0.6527(3) 0.1822(10) 0.091(4) Uani 1 1 d . . . . .
O12 O 0.5707(2) 0.6456(3) 0.2872(8) 0.078(3) Uani 1 1 d . . . . .
O13 O 0.55519(18) 0.5822(3) 0.3884(8) 0.083(3) Uani 1 1 d . . . . .
O14 O 0.61416(19) 0.5229(3) 0.3918(7) 0.077(3) Uani 1 1 d . . . . .
N1 N 0.7047(2) 0.4985(3) 0.6136(7) 0.069(3) Uani 1 1 d . . . . .
N2 N 0.6874(2) 0.4899(3) 0.4653(8) 0.066(3) Uani 1 1 d . . . . .
N3 N 0.7306(2) 0.4938(3) 0.4041(9) 0.072(3) Uani 1 1 d . . . . .
N4 N 0.7431(2) 0.5165(4) 0.5445(9) 0.083(4) Uani 1 1 d . . . . .
N5 N 0.7719(3) 0.5505(4) 0.4618(11) 0.091(5) Uani 1 1 d . . . . .
N6 N 0.7597(3) 0.5275(4) 0.3226(10) 0.086(4) Uani 1 1 d . . . . .
N7 N 0.7662(3) 0.5687(5) 0.2521(11) 0.102(6) Uani 1 1 d . . . . .
N8 N 0.7738(2) 0.5946(4) 0.3958(10) 0.086(3) Uani 1 1 d . U . . .
N9 N 0.7621(3) 0.6418(4) 0.3471(10) 0.094(3) Uani 1 1 d . U . . .
N10 N 0.7477(3) 0.6163(4) 0.2053(11) 0.094(3) Uani 1 1 d . U . . .
N11 N 0.7180(3) 0.6547(4) 0.1916(10) 0.086(4) Uani 1 1 d . . . . .
N12 N 0.7389(2) 0.6815(5) 0.3113(11) 0.098(6) Uani 1 1 d . . . . .
N13 N 0.6963(2) 0.7119(4) 0.3230(8) 0.077(4) Uani 1 1 d . . . . .
N14 N 0.6750(3) 0.6844(4) 0.2079(12) 0.090(5) Uani 1 1 d . . . . .
N15 N 0.6316(2) 0.6966(3) 0.2542(9) 0.073(3) Uani 1 1 d . . . . .
N16 N 0.6540(2) 0.7239(3) 0.3747(9) 0.071(3) Uani 1 1 d . . . . .
N17 N 0.6118(2) 0.7110(4) 0.4604(11) 0.084(4) Uani 1 1 d . . . . .
N18 N 0.5872(2) 0.6888(3) 0.3341(11) 0.079(4) Uani 1 1 d . . . . .
N19 N 0.5603(2) 0.6614(4) 0.4282(9) 0.074(3) Uani 1 1 d . . . . .
N20 N 0.5905(3) 0.6786(4) 0.5449(11) 0.082(4) Uani 1 1 d . . . . .
N21 N 0.5846(3) 0.6321(3) 0.6157(10) 0.078(3) Uani 1 1 d . . . . .
N22 N 0.5544(3) 0.6166(4) 0.5019(11) 0.082(4) Uani 1 1 d . . . . .
N23 N 0.5688(2) 0.5705(3) 0.5331(7) 0.071(3) Uani 1 1 d . . . . .
N24 N 0.5950(3) 0.5879(3) 0.6609(9) 0.075(3) Uani 1 1 d . . . . .
N25 N 0.6236(3) 0.5449(3) 0.6734(8) 0.072(3) Uani 1 1 d . . . . .
N26 N 0.6003(2) 0.5294(3) 0.5378(8) 0.066(3) Uani 1 1 d . . . . .
N27 N 0.6403(2) 0.5044(3) 0.5114(7) 0.065(3) Uani 1 1 d . . . . .
N28 N 0.6574(2) 0.5113(3) 0.6639(8) 0.070(3) Uani 1 1 d . . . . .
C1 C 0.7251(3) 0.5200(4) 0.6157(12) 0.076(4) Uani 1 1 d . . . . .
C2 C 0.7064(2) 0.4820(4) 0.5353(10) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.704978 0.461190 0.548405 0.085 Uiso 1 1 calc R . . . .
C3 C 0.7014(3) 0.4958(3) 0.3857(12) 0.070(4) Uani 1 1 d . . . . .
C4 C 0.7369(3) 0.4899(5) 0.4968(10) 0.079(5) Uani 1 1 d . . . . .
H4 H 0.751200 0.474697 0.507550 0.095 Uiso 1 1 calc R . . . .
C5 C 0.7707(3) 0.5293(5) 0.5359(12) 0.086(5) Uani 1 1 d . . . . .
H5A H 0.784783 0.514131 0.525649 0.103 Uiso 1 1 calc R . . . .
H5B H 0.775664 0.539015 0.591220 0.103 Uiso 1 1 calc R . . . .
C6 C 0.7515(3) 0.4989(5) 0.3323(11) 0.085(5) Uani 1 1 d . . . . .
H6A H 0.768513 0.487307 0.344025 0.102 Uiso 1 1 calc R . . . .
H6B H 0.743357 0.492242 0.276513 0.102 Uiso 1 1 calc R . . . .
C7 C 0.7651(4) 0.5793(6) 0.4742(17) 0.104(9) Uani 1 1 d . . . . .
C8 C 0.7815(3) 0.5423(5) 0.3757(14) 0.094(6) Uani 1 1 d . . . . .
H8 H 0.799837 0.531915 0.376914 0.113 Uiso 1 1 calc R . . . .
C9 C 0.7515(3) 0.5433(5) 0.2455(12) 0.083(5) Uani 1 1 d . . . . .
C10 C 0.7838(3) 0.5734(5) 0.3278(12) 0.086(3) Uani 1 1 d . U . . .
H10 H 0.803614 0.577473 0.309990 0.103 Uiso 1 1 calc R . . . .
C11 C 0.7801(3) 0.6229(5) 0.3959(15) 0.097(7) Uani 1 1 d . . . . .
H11A H 0.799457 0.625060 0.373104 0.117 Uiso 1 1 calc R . . . .
H11B H 0.780266 0.629457 0.457346 0.117 Uiso 1 1 calc R . . . .
C12 C 0.7654(5) 0.5923(5) 0.1849(14) 0.109(8) Uani 1 1 d . . . . .
H12A H 0.784821 0.599386 0.176250 0.131 Uiso 1 1 calc R . . . .
H12B H 0.759036 0.584147 0.128720 0.131 Uiso 1 1 calc R . . . .
C13 C 0.7493(2) 0.6659(5) 0.3786(9) 0.083(5) Uani 1 1 d . . . . .
C14 C 0.7625(3) 0.6417(5) 0.2491(13) 0.094(3) Uani 1 1 d . U . . .
H14 H 0.781942 0.644539 0.225542 0.112 Uiso 1 1 calc R . . . .
C15 C 0.7219(4) 0.6248(6) 0.1686(15) 0.096(6) Uani 1 1 d . . . . .
C16 C 0.7420(3) 0.6673(5) 0.2230(12) 0.099(7) Uani 1 1 d . . . . .
H16 H 0.750738 0.680257 0.178884 0.119 Uiso 1 1 calc R . . . .
C17 C 0.7276(3) 0.7110(5) 0.3236(12) 0.081(5) Uani 1 1 d . . . . .
H17A H 0.734521 0.718650 0.379927 0.098 Uiso 1 1 calc R . . . .
H17B H 0.734867 0.723374 0.276381 0.098 Uiso 1 1 calc R . . . .
C18 C 0.6945(4) 0.6684(5) 0.1457(15) 0.097(6) Uani 1 1 d . . . . .
H18A H 0.683489 0.653701 0.114311 0.117 Uiso 1 1 calc R . . . .
H18B H 0.702022 0.681834 0.101792 0.117 Uiso 1 1 calc R . . . .
C19 C 0.6817(3) 0.7197(4) 0.3975(12) 0.082(5) Uani 1 1 d . . . . .
C20 C 0.6798(3) 0.7115(4) 0.2435(11) 0.075(4) Uani 1 1 d . . . . .
H20 H 0.687058 0.725248 0.198961 0.089 Uiso 1 1 calc R . . . .
C21 C 0.6473(3) 0.6750(4) 0.2100(11) 0.071(4) Uani 1 1 d . . . . .
C22 C 0.6495(2) 0.7202(4) 0.2781(11) 0.073(4) Uani 1 1 d . . . . .
H22 H 0.642884 0.738256 0.250508 0.087 Uiso 1 1 calc R . . . .
C23 C 0.6325(3) 0.7333(5) 0.4332(14) 0.089(5) Uani 1 1 d . . . . .
H23A H 0.622101 0.749082 0.405058 0.107 Uiso 1 1 calc R . . . .
H23B H 0.641580 0.741058 0.486366 0.107 Uiso 1 1 calc R . . . .
C24 C 0.6008(3) 0.6981(5) 0.2547(12) 0.084(5) Uani 1 1 d . . . . .
H24A H 0.595138 0.718075 0.243336 0.101 Uiso 1 1 calc R . . . .
H24B H 0.593554 0.686442 0.205717 0.101 Uiso 1 1 calc R . . . .
C25 C 0.6152(3) 0.6948(4) 0.5330(11) 0.072(4) Uani 1 1 d . . . . .
C26 C 0.5846(3) 0.7064(4) 0.4197(12) 0.079(4) Uani 1 1 d . . . . .
H26 H 0.574141 0.724606 0.410423 0.095 Uiso 1 1 calc R . . . .
C27 C 0.5724(2) 0.6631(4) 0.3451(12) 0.071(4) Uani 1 1 d . . . . .
C28 C 0.5691(3) 0.6861(4) 0.4856(11) 0.070(4) Uani 1 1 d . . . . .
H28 H 0.552704 0.695550 0.514810 0.084 Uiso 1 1 calc R . . . .
C29 C 0.5859(4) 0.6636(5) 0.6292(13) 0.088(5) Uani 1 1 d . . . . .
H29A H 0.568130 0.670231 0.655976 0.105 Uiso 1 1 calc R . . . .
H29B H 0.601464 0.668162 0.669857 0.105 Uiso 1 1 calc R . . . .
C30 C 0.5412(3) 0.6407(4) 0.4557(15) 0.085(5) Uani 1 1 d . . . . .
H30A H 0.531018 0.633267 0.404032 0.102 Uiso 1 1 calc R . . . .
H30B H 0.527187 0.649611 0.494858 0.102 Uiso 1 1 calc R . . . .
C31 C 0.6051(4) 0.6153(4) 0.6617(10) 0.081(5) Uani 1 1 d . . . . .
C32 C 0.5594(4) 0.6158(5) 0.5948(13) 0.086(5) Uani 1 1 d . . . . .
H32 H 0.542716 0.622089 0.629257 0.103 Uiso 1 1 calc R . . . .
C33 C 0.5590(2) 0.5890(5) 0.4666(9) 0.080(5) Uani 1 1 d . . . . .
C34 C 0.5685(3) 0.5854(4) 0.6178(10) 0.083(5) Uani 1 1 d . . . . .
H34 H 0.554377 0.576425 0.657735 0.100 Uiso 1 1 calc R . . . .
C35 C 0.6072(3) 0.5653(4) 0.7189(9) 0.075(4) Uani 1 1 d . . . . .
H35A H 0.619063 0.574441 0.763946 0.089 Uiso 1 1 calc R . . . .
H35B H 0.591644 0.555352 0.749225 0.089 Uiso 1 1 calc R . . . .
C36 C 0.5713(3) 0.5401(4) 0.5208(11) 0.070(4) Uani 1 1 d . . . . .
H36A H 0.565913 0.535310 0.460032 0.084 Uiso 1 1 calc R . . . .
H36B H 0.558014 0.530318 0.560495 0.084 Uiso 1 1 calc R . . . .
C37 C 0.6505(3) 0.5373(4) 0.6986(9) 0.069(4) Uani 1 1 d . . . . .
C38 C 0.6096(2) 0.5215(4) 0.6248(9) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.594252 0.512350 0.659593 0.076 Uiso 1 1 calc R . . . .
C39 C 0.6175(3) 0.5188(4) 0.4691(10) 0.066(3) Uani 1 1 d . . . . .
C40 C 0.6357(3) 0.5001(3) 0.6077(10) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.630868 0.479918 0.622249 0.075 Uiso 1 1 calc R . . . .
C41 C 0.6833(3) 0.4958(5) 0.6802(10) 0.076(4) Uani 1 1 d . . . . .
H41A H 0.691204 0.502320 0.736515 0.092 Uiso 1 1 calc R . . . .
H41B H 0.678591 0.475334 0.686734 0.092 Uiso 1 1 calc R . . . .
C42 C 0.6564(2) 0.4840(3) 0.4608(11) 0.067(3) Uani 1 1 d . . . . .
H42A H 0.650226 0.484730 0.399093 0.080 Uiso 1 1 calc R . . . .
H42B H 0.652726 0.464587 0.483116 0.080 Uiso 1 1 calc R . . . .
O3BA O 0.6802(3) 0.5232(3) 0.1274(10) 0.098(4) Uani 1 1 d . . . . .
H3BA H 0.694385 0.534345 0.136943 0.147 Uiso 1 1 d R . . . .
H3BB H 0.676634 0.522735 0.071753 0.147 Uiso 1 1 d R . . . .
O21 O 0.6138(6) 0.7131(6) 0.0514(15) 0.168(11) Uani 1 1 d . . . . .
O22 O 0.6619(10) 0.7183(11) 0.027(3) 0.25(3) Uani 1 1 d . . . . .
O23 O 0.6353(6) 0.7539(7) 0.0924(15) 0.155(9) Uani 1 1 d . . . . .
N31 N 0.6400(15) 0.7281(8) 0.058(2) 0.22(3) Uani 1 1 d . . . . .
O25 O 0.7667(4) 0.5778(4) 0.9430(14) 0.131(6) Uani 1 1 d . . . . .
H25A H 0.765387 0.561725 0.970513 0.196 Uiso 1 1 d R . . . .
H25B H 0.766487 0.574775 0.887123 0.196 Uiso 1 1 d R . . . .
O26 O 0.7717(4) 0.6309(3) 1.0201(10) 0.111(5) Uani 1 1 d . . . . .
H26A H 0.762719 0.646147 1.004250 0.166 Uiso 1 1 d R . . . .
H26B H 0.760099 0.617137 1.009880 0.166 Uiso 1 1 d R . . . .
O27 O 0.5730(3) 0.6091(4) -0.1383(15) 0.126(6) Uani 1 1 d . . . . .
H27A H 0.557426 0.612207 -0.166039 0.189 Uiso 1 1 d R . . . .
H27B H 0.572335 0.591177 -0.124629 0.189 Uiso 1 1 d R . . . .
O28 O 0.6356(9) 0.6194(7) -0.101(2) 0.124(12) Uani 0.5 1 d . . . . .
H28A H 0.650917 0.609732 -0.094144 0.186 Uiso 0.5 1 d R . . . .
H28B H 0.632367 0.621462 -0.156944 0.186 Uiso 0.5 1 d R . . . .
O29 O 0.5840(5) 0.6739(5) -0.132(3) 0.118(12) Uani 0.5 1 d . . . . .
H29C H 0.601094 0.674712 -0.151960 0.178 Uiso 0.5 1 d R . . . .
H29D H 0.579964 0.655932 -0.132090 0.178 Uiso 0.5 1 d R . . . .
O30 O 0.5991(5) 0.6420(8) 0.0389(17) 0.108(10) Uani 0.5 1 d . . . . .
H30C H 0.610311 0.645507 0.082412 0.162 Uiso 0.5 1 d R . . . .
H30D H 0.610031 0.635437 -0.001728 0.162 Uiso 0.5 1 d R . . . .
O31 O 0.6846(6) 0.5830(6) -0.041(2) 0.099(8) Uani 0.5 1 d . . . . .
H31A H 0.695957 0.580246 0.002232 0.149 Uiso 0.5 1 d R . . . .
H31B H 0.693227 0.592316 -0.082178 0.149 Uiso 0.5 1 d R . . . .
O32 O 0.6741(5) 0.5149(5) -0.0712(12) 0.078(7) Uani 0.5 1 d . . . . .
H32A H 0.682828 0.530718 -0.060722 0.117 Uiso 0.5 1 d R . . . .
H32B H 0.666218 0.517508 -0.121702 0.117 Uiso 0.5 1 d R . . . .
O33 O 0.7679(8) 0.7176(11) 0.534(3) 0.090(13) Uani 0.3 1 d . . . A 2
H33A H 0.768901 0.719975 0.590119 0.135 Uiso 0.3 1 d R . . A 2
H33B H 0.774251 0.732655 0.507809 0.135 Uiso 0.3 1 d R . . A 2
O34 O 0.7520(12) 0.7279(12) 0.586(4) 0.114(18) Uani 0.3 1 d . . . B 1
H34A H 0.752352 0.717266 0.631934 0.172 Uiso 0.3 1 d R . . B 1
H34B H 0.752352 0.717266 0.539364 0.172 Uiso 0.3 1 d R . . B 1
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_
_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
O15 Zn1 O15 101.9(15) . 14_665
O15 Zn1 O17 89.8(9) . 14_665
H33Ab O33b H33B 109.4 . .
H34Aa O34a H34B 109.4 . .
O15 Zn1 O17 96.6(9) . .
O15 Zn1 O17 89.8(9) 14_665 .
O15 Zn1 O17 96.6(9) 14_665 14_665
O15 Zn1 O18 129.1(7) 14_665 .
O15 Zn1 O18 129.1(7) . .
O17 Zn1 O17 169.7(8) . 14_665
O18 Zn1 O17 84.9(4) . .
O18 Zn1 O17 84.9(4) . 14_665
C43 O15 Zn1 130.0(11) . .
Zn1 O17 H17C 108.8 . .
Zn1 O17 H17D 108.6 . .
H17C O17 H17D 104.5 . .
Zn1 O18 H18C 109.4 . .
Zn1 O18 H18D 109.5 . .
H18C O18 H18D 104.5 . .
C50 N29 C47 114.2(13) . .
C54 N29 C47 121.2(12) . .
C54 N29 C50 124.4(12) . .
C57 N30 C58 118.0(11) . .
C57 N30 C60 118.9(9) . .
C58 N30 C60 122.3(12) . .
O15 C43 O16 119.4(15) . .
O15 C43 C44 120.4(14) . .
O16 C43 C44 119(2) . .
C45 C44 C43 121.1(17) . .
C49 C44 C43 116.9(17) . .
C49 C44 C45 121.7(15) . .
C44 C45 H45 120.5 . .
C46 C45 C44 119.0(18) . .
C46 C45 H45 120.5 . .
C45 C46 H46 121.0 . .
C45 C46 C47 117.9(18) . .
C47 C46 H46 121.0 . .
C46 C47 N29 117.9(13) . .
C48 C47 N29 117.5(13) . .
C48 C47 C46 124.4(14) . .
C47 C48 H48 122.4 . .
C47 C48 C49 115.2(14) . .
C49 C48 H48 122.4 . .
C44 C49 C48 121.4(17) . .
C44 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
N29 C50 H50 120.8 . .
N29 C50 C51 118.4(16) . .
C51 C50 H50 120.8 . .
C50 C51 H51 120.8 . .
C52 C51 C50 118.5(14) . .
C52 C51 H51 120.8 . .
C51 C52 C55 116.6(12) . .
C53 C52 C51 119.7(13) . .
C53 C52 C55 123.7(15) . .
C52 C53 H53 120.1 . .
C52 C53 C54 119.8(17) . .
C54 C53 H53 120.1 . .
N29 C54 C53 119.1(14) . .
N29 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C56 C55 C52 120.4(12) . .
C59 C55 C52 121.6(11) . .
C59 C55 C56 117.8(12) . .
C55 C56 H56 120.3 . .
C57 C56 C55 119.4(14) . .
C57 C56 H56 120.3 . .
N30 C57 C56 122.0(11) . .
N30 C57 H57 119.0 . .
C56 C57 H57 119.0 . .
N30 C58 H58 119.2 . .
C59 C58 N30 121.6(14) . .
C59 C58 H58 119.2 . .
C55 C59 C58 120.4(12) . .
C55 C59 H59 119.8 . .
C58 C59 H59 119.8 . .
C61 C60 N30 120.0(12) . .
C61 C60 C65 123.8(12) . .
C65 C60 N30 115.4(10) . .
C60 C61 H61 120.7 . .
C60 C61 C62 118.6(13) . .
C62 C61 H61 120.7 . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.8(12) . .
C63 C62 H62 119.6 . .
C62 C63 C64 119.8(12) . .
C62 C63 C66 120.2(10) . .
C64 C63 C66 119.8(12) . .
C63 C64 H64 120.7 . .
C63 C64 C65 118.5(12) . .
C65 C64 H64 120.7 . .
C60 C65 C64 117.1(12) . .
C60 C65 H65 121.5 . .
C64 C65 H65 121.5 . .
O19 C66 C63 117.9(13) . .
O20 C66 O19 122.7(13) . .
O20 C66 C63 118.9(13) . .
C1 N1 C2 111.8(13) . .
C1 N1 C41 122.5(15) . .
C2 N1 C41 125.5(12) . .
C2 N2 C42 126.6(12) . .
C3 N2 C2 113.3(10) . .
C3 N2 C42 117.2(12) . .
C3 N3 C4 113.6(11) . .
C3 N3 C6 119.5(13) . .
C4 N3 C6 126.5(11) . .
C1 N4 C4 111.1(12) . .
C1 N4 C5 125.4(16) . .
C5 N4 C4 119.1(16) . .
C7 N5 C5 121.7(19) . .
C7 N5 C8 116.7(16) . .
C8 N5 C5 121.5(19) . .
C6 N6 C8 125.6(14) . .
C6 N6 C9 120.2(16) . .
C9 N6 C8 112.9(15) . .
C9 N7 C10 118.7(15) . .
C9 N7 C12 125(2) . .
C10 N7 C12 117(2) . .
C7 N8 C10 109(2) . .
C11 N8 C7 123(2) . .
C11 N8 C10 124.9(15) . .
C11 N9 C14 120.5(18) . .
C13 N9 C11 126.1(19) . .
C13 N9 C14 111.1(14) . .
C12 N10 C14 115.6(17) . .
C15 N10 C12 130(2) . .
C15 N10 C14 110.6(18) . .
C15 N11 C18 113.8(19) . .
C16 N11 C15 113.1(16) . .
C16 N11 C18 127.7(18) . .
C13 N12 C16 113.8(17) . .
C13 N12 C17 122.3(19) . .
C17 N12 C16 123.8(13) . .
C19 N13 C17 120.1(14) . .
C19 N13 C20 115.1(11) . .
C20 N13 C17 123.2(12) . .
C20 N14 C18 126.4(15) . .
C21 N14 C18 115.5(19) . .
C21 N14 C20 115.7(14) . .
C21 N15 C22 110.8(11) . .
C21 N15 C24 124.0(16) . .
C22 N15 C24 123.4(14) . .
C19 N16 C22 111.6(12) . .
C19 N16 C23 124.8(15) . .
C23 N16 C22 123.3(13) . .
C25 N17 C23 122.8(14) . .
C25 N17 C26 111.9(14) . .
C26 N17 C23 124.9(16) . .
C24 N18 C26 125.7(15) . .
C27 N18 C24 125.7(17) . .
C27 N18 C26 108.4(14) . .
C27 N19 C28 111.8(13) . .
C30 N19 C27 125.5(16) . .
C30 N19 C28 122.7(14) . .
C25 N20 C29 119.2(15) . .
C28 N20 C25 112.6(15) . .
C28 N20 C29 125.0(13) . .
C31 N21 C29 116.5(15) . .
C31 N21 C32 111.9(16) . .
C32 N21 C29 126.0(14) . .
C32 N22 C30 124.4(17) . .
C33 N22 C30 125.6(16) . .
C33 N22 C32 109.0(14) . .
C33 N23 C34 109.8(15) . .
C33 N23 C36 122.6(14) . .
C36 N23 C34 125.8(14) . .
C31 N24 C34 112.9(15) . .
C31 N24 C35 121.6(14) . .
C34 N24 C35 123.7(14) . .
C35 N25 C38 120.0(13) . .
C37 N25 C35 123.1(13) . .
C37 N25 C38 111.3(13) . .
C38 N26 C36 121.8(11) . .
C39 N26 C36 121.3(12) . .
C39 N26 C38 114.5(12) . .
C39 N27 C40 113.1(11) . .
C39 N27 C42 118.1(11) . .
C42 N27 C40 120.9(13) . .
C37 N28 C40 112.6(12) . .
C37 N28 C41 125.8(12) . .
C40 N28 C41 121.6(14) . .
O1 C1 N1 125.8(16) . .
O1 C1 N4 125.0(14) . .
N4 C1 N1 109.0(17) . .
N1 C2 N2 116.4(14) . .
N1 C2 H2 111.0 . .
N1 C2 C4 103.3(12) . .
N2 C2 H2 111.0 . .
N2 C2 C4 103.3(11) . .
C4 C2 H2 111.0 . .
O8 C3 N2 127.2(11) . .
O8 C3 N3 126.6(13) . .
N2 C3 N3 106.0(13) . .
N3 C4 N4 114.5(16) . .
N3 C4 C2 101.5(10) . .
N3 C4 H4 112.8 . .
N4 C4 C2 101.3(13) . .
N4 C4 H4 112.8 . .
C2 C4 H4 112.8 . .
N4 C5 N5 112.1(12) . .
N4 C5 H5A 109.2 . .
N4 C5 H5B 109.2 . .
N5 C5 H5A 109.2 . .
N5 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N3 C6 H6A 108.6 . .
N3 C6 H6B 108.6 . .
N6 C6 N3 114.5(17) . .
N6 C6 H6A 108.6 . .
N6 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 127.4(15) . .
O2 C7 N8 124(2) . .
N5 C7 N8 108(2) . .
N5 C8 N6 113.7(12) . .
N5 C8 H8 112.8 . .
N5 C8 C10 101.2(18) . .
N6 C8 H8 112.8 . .
N6 C8 C10 102.7(13) . .
C10 C8 H8 112.8 . .
O9 C9 N6 126(2) . .
O9 C9 N7 129.0(18) . .
N7 C9 N6 104.3(15) . .
N7 C10 N8 117.8(13) . .
N7 C10 C8 100.7(16) . .
N7 C10 H10 110.9 . .
N8 C10 C8 105.0(14) . .
N8 C10 H10 110.9 . .
C8 C10 H10 110.9 . .
N8 C11 N9 118.1(16) . .
N8 C11 H11A 107.8 . .
N8 C11 H11B 107.8 . .
N9 C11 H11A 107.8 . .
N9 C11 H11B 107.8 . .
H11A C11 H11B 107.1 . .
N7 C12 H12A 108.3 . .
N7 C12 H12B 108.3 . .
N10 C12 N7 116.1(14) . .
N10 C12 H12A 108.3 . .
N10 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
O3 C13 N9 123.6(16) . .
O3 C13 N12 127(2) . .
N12 C13 N9 109.9(15) . .
N9 C14 N10 115.7(16) . .
N9 C14 H14 111.8 . .
N9 C14 C16 103.8(16) . .
N10 C14 H14 111.8 . .
N10 C14 C16 101.2(15) . .
C16 C14 H14 111.8 . .
O10 C15 N10 120(2) . .
O10 C15 N11 132.6(19) . .
N10 C15 N11 107(2) . .
N11 C16 N12 115.0(11) . .
N11 C16 C14 105.7(19) . .
N11 C16 H16 111.9 . .
N12 C16 C14 99.7(14) . .
N12 C16 H16 111.9 . .
C14 C16 H16 111.9 . .
N12 C17 H17A 109.1 . .
N12 C17 H17B 109.1 . .
N13 C17 N12 112.5(15) . .
N13 C17 H17A 109.1 . .
N13 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N11 C18 N14 112.3(18) . .
N11 C18 H18A 109.1 . .
N11 C18 H18B 109.1 . .
N14 C18 H18A 109.1 . .
N14 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
O4 C19 N13 126.4(13) . .
O4 C19 N16 125.5(15) . .
N16 C19 N13 108.0(15) . .
N13 C20 H20 112.2 . .
N13 C20 C22 102.0(12) . .
N14 C20 N13 115.0(14) . .
N14 C20 H20 112.2 . .
N14 C20 C22 102.5(13) . .
C22 C20 H20 112.2 . .
O11 C21 N14 130.9(16) . .
O11 C21 N15 122.8(13) . .
N14 C21 N15 106.3(16) . .
N15 C22 N16 115.1(13) . .
N15 C22 C20 104.7(14) . .
N15 C22 H22 111.1 . .
N16 C22 C20 103.2(10) . .
N16 C22 H22 111.1 . .
C20 C22 H22 111.1 . .
N16 C23 N17 115.4(17) . .
N16 C23 H23A 108.4 . .
N16 C23 H23B 108.4 . .
N17 C23 H23A 108.4 . .
N17 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
N15 C24 H24A 108.3 . .
N15 C24 H24B 108.3 . .
N18 C24 N15 115.8(11) . .
N18 C24 H24A 108.3 . .
N18 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
O5 C25 N17 127.5(16) . .
O5 C25 N20 124.5(18) . .
N17 C25 N20 107.9(13) . .
N17 C26 N18 111.7(12) . .
N17 C26 H26 112.0 . .
N17 C26 C28 103.6(14) . .
N18 C26 H26 112.0 . .
N18 C26 C28 104.8(14) . .
C28 C26 H26 112.0 . .
O12 C27 N18 122.0(16) . .
O12 C27 N19 126.7(16) . .
N19 C27 N18 111.3(16) . .
N19 C28 C26 102.8(13) . .
N19 C28 H28 112.6 . .
N20 C28 N19 112.3(14) . .
N20 C28 C26 103.0(12) . .
N20 C28 H28 112.6 . .
C26 C28 H28 112.6 . .
N20 C29 N21 110.8(14) . .
N20 C29 H29A 109.5 . .
N20 C29 H29B 109.5 . .
N21 C29 H29A 109.5 . .
N21 C29 H29B 109.5 . .
H29A C29 H29B 108.1 . .
N19 C30 N22 113.8(12) . .
N19 C30 H30A 108.8 . .
N19 C30 H30B 108.8 . .
N22 C30 H30A 108.8 . .
N22 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O6 C31 N21 124.1(19) . .
O6 C31 N24 130.0(18) . .
N24 C31 N21 105.9(15) . .
N21 C32 H32 112.3 . .
N21 C32 C34 102.2(15) . .
N22 C32 N21 109.9(14) . .
N22 C32 H32 112.3 . .
N22 C32 C34 107.4(16) . .
C34 C32 H32 112.3 . .
O13 C33 N22 125.1(16) . .
O13 C33 N23 125(2) . .
N23 C33 N22 109.6(14) . .
N23 C34 C32 104.0(15) . .
N23 C34 H34 110.2 . .
N24 C34 N23 115.9(12) . .
N24 C34 C32 106.0(16) . .
N24 C34 H34 110.2 . .
C32 C34 H34 110.2 . .
N24 C35 H35A 108.8 . .
N24 C35 H35B 108.8 . .
N25 C35 N24 113.7(12) . .
N25 C35 H35A 108.8 . .
N25 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N23 C36 N26 112.7(12) . .
N23 C36 H36A 109.1 . .
N23 C36 H36B 109.1 . .
N26 C36 H36A 109.1 . .
N26 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
O7 C37 N25 125.2(16) . .
O7 C37 N28 124.7(14) . .
N28 C37 N25 110.0(12) . .
N25 C38 H38 112.2 . .
N25 C38 C40 101.4(10) . .
N26 C38 N25 114.0(13) . .
N26 C38 H38 112.2 . .
N26 C38 C40 104.1(11) . .
C40 C38 H38 112.2 . .
O14 C39 N26 126.5(14) . .
O14 C39 N27 127.9(12) . .
N26 C39 N27 105.5(12) . .
N27 C40 C38 100.9(11) . .
N27 C40 H40 112.2 . .
N28 C40 N27 115.4(11) . .
N28 C40 C38 103.0(12) . .
N28 C40 H40 112.2 . .
C38 C40 H40 112.2 . .
N1 C41 N28 115.4(14) . .
N1 C41 H41A 108.4 . .
N1 C41 H41B 108.4 . .
N28 C41 H41A 108.4 . .
N28 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
N2 C42 H42A 109.3 . .
N2 C42 H42B 109.3 . .
N27 C42 N2 111.8(11) . .
N27 C42 H42A 109.3 . .
N27 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
H3BA O3BA H3BB 109.5 . .
O22 N31 O21 121(5) . .
O22 N31 O23 129(5) . .
O23 N31 O21 109(6) . .
H25A O25 H25B 109.4 . .
H26A O26 H26B 104.6 . .
H27A O27 H27B 104.5 . .
H28A O28 H28B 109.4 . .
H29C O29 H29D 104.4 . .
H30C O30 H30D 104.5 . .
H31A O31 H31B 109.4 . .
H32A O32 H32B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O15 1.890(16) .
Zn1 O15 1.890(16) 14_665
Zn1 O17 2.19(2) .
Zn1 O17 2.19(2) 14_665
Zn1 O18 1.979(13) .
O33b H33A 0.8499 .
O33b H33B 0.8505 .
O34a H34A 0.8503 .
O34a H34B 0.8501 .
O15 C43 1.25(3) .
O16 C43 1.28(2) .
O17 H17C 0.8500 .
O17 H17D 0.8497 .
O18 H18C 0.8500 .
O18 H18D 0.8497 .
O19 C66 1.282(19) .
O20 C66 1.25(2) .
N29 C47 1.491(17) .
N29 C50 1.33(2) .
N29 C54 1.30(2) .
N30 C57 1.337(19) .
N30 C58 1.372(15) .
N30 C60 1.469(15) .
C43 C44 1.51(2) .
C44 C45 1.40(3) .
C44 C49 1.34(3) .
C45 H45 0.9300 .
C45 C46 1.38(2) .
C46 H46 0.9300 .
C46 C47 1.40(2) .
C47 C48 1.37(2) .
C48 H48 0.9300 .
C48 C49 1.43(2) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C50 C51 1.41(2) .
C51 H51 0.9300 .
C51 C52 1.41(2) .
C52 C53 1.33(2) .
C52 C55 1.472(17) .
C53 H53 0.9300 .
C53 C54 1.43(2) .
C54 H54 0.9300 .
C55 C56 1.416(18) .
C55 C59 1.36(2) .
C56 H56 0.9300 .
C56 C57 1.35(2) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C58 C59 1.36(2) .
C59 H59 0.9300 .
C60 C61 1.337(19) .
C60 C65 1.37(2) .
C61 H61 0.9300 .
C61 C62 1.36(2) .
C62 H62 0.9300 .
C62 C63 1.373(19) .
C63 C64 1.394(14) .
C63 C66 1.50(2) .
C64 H64 0.9300 .
C64 C65 1.41(2) .
C65 H65 0.9300 .
O1 C1 1.26(3) .
O2 C7 1.24(3) .
O3 C13 1.21(2) .
O4 C19 1.19(2) .
O5 C25 1.230(18) .
O6 C31 1.25(2) .
O7 C37 1.238(19) .
O8 C3 1.23(2) .
O9 C9 1.19(2) .
O10 C15 1.23(3) .
O11 C21 1.22(2) .
O12 C27 1.19(2) .
O13 C33 1.226(19) .
O14 C39 1.185(19) .
N1 C1 1.37(2) .
N1 C2 1.40(2) .
N1 C41 1.419(18) .
N2 C2 1.419(19) .
N2 C3 1.385(19) .
N2 C42 1.472(14) .
N3 C3 1.393(17) .
N3 C4 1.43(2) .
N3 C6 1.471(19) .
N4 C1 1.37(2) .
N4 C4 1.45(3) .
N4 C5 1.419(18) .
N5 C5 1.48(2) .
N5 C7 1.38(4) .
N5 C8 1.42(3) .
N6 C6 1.38(3) .
N6 C8 1.46(2) .
N6 C9 1.42(2) .
N7 C9 1.36(3) .
N7 C10 1.42(3) .
N7 C12 1.48(3) .
N8 C7 1.43(2) .
N8 C10 1.49(3) .
N8 C11 1.33(3) .
N9 C11 1.41(2) .
N9 C13 1.35(3) .
N9 C14 1.47(2) .
N10 C12 1.41(3) .
N10 C14 1.51(3) .
N10 C15 1.38(3) .
N11 C15 1.43(3) .
N11 C16 1.35(3) .
N11 C18 1.44(2) .
N12 C13 1.33(2) .
N12 C16 1.49(3) .
N12 C17 1.47(3) .
N13 C17 1.461(15) .
N13 C19 1.36(2) .
N13 C20 1.42(2) .
N14 C18 1.50(3) .
N14 C20 1.37(3) .
N14 C21 1.36(2) .
N15 C21 1.40(2) .
N15 C22 1.41(2) .
N15 C24 1.438(15) .
N16 C19 1.350(18) .
N16 C22 1.47(2) .
N16 C23 1.40(2) .
N17 C23 1.47(2) .
N17 C25 1.33(2) .
N17 C26 1.42(2) .
N18 C24 1.41(2) .
N18 C26 1.52(2) .
N18 C27 1.38(2) .
N19 C27 1.37(2) .
N19 C28 1.48(2) .
N19 C30 1.37(2) .
N20 C25 1.39(2) .
N20 C28 1.38(2) .
N20 C29 1.46(3) .
N21 C29 1.46(3) .
N21 C31 1.41(2) .
N21 C32 1.43(3) .
N22 C30 1.45(2) .
N22 C32 1.41(3) .
N22 C33 1.39(3) .
N23 C33 1.39(2) .
N23 C34 1.44(2) .
N23 C36 1.42(2) .
N24 C31 1.35(2) .
N24 C34 1.40(2) .
N24 C35 1.47(2) .
N25 C35 1.39(2) .
N25 C37 1.36(2) .
N25 C38 1.46(2) .
N26 C36 1.463(18) .
N26 C38 1.421(19) .
N26 C39 1.391(17) .
N27 C39 1.408(19) .
N27 C40 1.473(19) .
N27 C42 1.420(18) .
N28 C37 1.34(2) .
N28 C40 1.415(18) .
N28 C41 1.42(2) .
C2 H2 0.9800 .
C2 C4 1.578(16) .
C4 H4 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 H8 0.9800 .
C8 C10 1.60(3) .
C10 H10 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 H14 0.9800 .
C14 C16 1.57(2) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 H20 0.9800 .
C20 C22 1.556(18) .
C22 H22 0.9800 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 H26 0.9800 .
C26 C28 1.54(2) .
C28 H28 0.9800 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 H32 0.9800 .
C32 C34 1.50(3) .
C34 H34 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 H38 0.9800 .
C38 C40 1.59(2) .
C40 H40 0.9800 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O3BA H3BA 0.8495 .
O3BA H3BB 0.8500 .
O21 N31 1.40(5) .
O22 N31 1.21(7) .
O23 N31 1.31(5) .
O25 H25A 0.8507 .
O25 H25B 0.8498 .
O26 H26A 0.8499 .
O26 H26B 0.8493 .
O27 H27A 0.8506 .
O27 H27B 0.8494 .
O28 H28A 0.8503 .
O28 H28B 0.8501 .
O29 H29C 0.8504 .
O29 H29D 0.8498 .
O30 H30C 0.8500 .
O30 H30D 0.8500 .
O31 H31A 0.8505 .
O31 H31B 0.8501 .
O32 H32A 0.8501 .
O32 H32B 0.8496 .
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
1 0.000 0.000 0.519 153.1 62.6
2 0.000 0.500 0.019 153.1 62.6
3 0.250 0.250 0.769 153.1 62.6
4 0.250 0.750 0.269 153.1 62.6
5 0.500 0.000 0.019 153.1 62.6
6 0.500 0.500 0.519 153.1 62.6
7 0.750 0.250 0.269 153.1 62.6
8 0.750 0.750 0.769 153.1 62.6
