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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mg211
_database_code_depnum_ccdc_archive 'CCDC 2074217'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H52 N2 Zn'
_chemical_formula_sum            'C33 H52 N2 Zn'
_chemical_formula_weight         542.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Zn'
_chemical_oxdiff_usercomment     '@ 120 K  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.9444(3)
_cell_length_b                   19.6420(3)
_cell_length_c                   19.6889(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0090(10)
_cell_angle_gamma                90
_cell_volume                     6166.17(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41884
_cell_measurement_temperature    120.0(5)
_cell_measurement_theta_max      26.8160
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 -1 19 0.1403
18 2 16 0.1421
-20 2 -12 0.1154
-11 8 -23 0.1395
2 24 -13 0.1519
8 18 19 0.1459
14 21 4 0.0928
-2 -11 -25 0.1495
-14 -21 -6 0.0947
-12 -9 21 0.1848
11 -24 0 0.0689
-11 24 1 0.0672

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.143
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
-16.6671 -0.5609 18.6395 0.3360 -0.2050 0.9193
18.4305 2.3950 15.6935 -0.7548 -0.6453 -0.1181
-20.1349 2.0567 -12.1513 0.8625 0.4689 0.1902
-10.9679 8.2514 -22.7691 0.8025 0.4357 -0.4077
1.9437 24.2281 -13.2430 0.5834 -0.3577 -0.7292
8.2313 17.7718 18.6859 -0.1301 -0.9915 0.0090
14.4622 20.8517 3.8368 -0.1059 -0.8108 -0.5756
-1.5510 -11.1505 -25.3281 0.1168 0.8871 -0.4465
-13.8115 -20.8916 -6.3980 0.1127 0.8622 0.4939
-12.2985 -8.8766 21.4895 -0.0147 -0.1054 0.9943
10.5491 -24.4392 -0.4389 -0.8515 0.5213 0.0564
-11.1984 23.9613 1.3740 0.8528 -0.5221 -0.0088

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            135687
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  51.00   1.00   40.00    --  -15.66  60.00 132.00   84
  2  ω      0.00  85.00   1.00   40.00    --   17.54  60.00 132.00   85
  3  ω    -49.00  35.00   1.00   40.00    --   17.54 -60.00  -6.00   84
  4  ω    -42.00  39.00   1.00   40.00    --  -15.66  77.00-120.00   81
  5  ω     -9.00  39.00   1.00   40.00    --   17.54  77.00 -60.00   48
  6  ω     -9.00  39.00   1.00   40.00    --   17.54  77.00   0.00   48
  7  ω     39.00  90.00   1.00   40.00    --   17.54 178.00 -30.00   51
  8  ω     -9.00  39.00   1.00   40.00    --   17.54  77.00  90.00   48
  9  ω      1.00  85.00   1.00   40.00    --   17.54  57.00-180.00   84
 10  ω     -9.00  39.00   1.00   40.00    --   17.54  77.00-150.00   48
 11  ω      1.00  85.00   1.00   40.00    --   17.54  57.00  30.00   84
 12  ω    -20.00  56.00   1.00   40.00    --   17.54 -99.00-180.00   76
 13  ω    -20.00  40.00   1.00   40.00    --   17.54 -99.00 -30.00   60
 14  ω    -52.00  37.00   1.00   40.00    --   17.54 -37.00  30.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337711000
_diffrn_orient_matrix_UB_12      0.0204711000
_diffrn_orient_matrix_UB_13      -0.0115569000
_diffrn_orient_matrix_UB_21      -0.0122453000
_diffrn_orient_matrix_UB_22      -0.0262098000
_diffrn_orient_matrix_UB_23      -0.0227373000
_diffrn_orient_matrix_UB_31      -0.0262352000
_diffrn_orient_matrix_UB_32      -0.0140886000
_diffrn_orient_matrix_UB_33      0.0254363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                27447
_reflns_number_total             30273
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         30273
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.026
_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)+(0.0294P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          
'The data was treated as pseudo-merohedral twin and as an inversion twin. Some C atoms (including C132)  have been attempted to be treated as disordered but that did not improve the model and was affording NPD atoms.  In turn RIGU restraint was applied.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.347(9)
 0.126(5) 0.239(6) 0.288(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C68, C69, C69A, C70, C70A, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C79, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C132, C131
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H68c)=Sof(H68d)=Sof(C69A)=Sof(H69c)=Sof(H69d)=Sof(C70A)=Sof(H70c)=
 Sof(H70d)=Sof(H71c)=Sof(H71d)=1-FVAR(1)
 Sof(H68a)=Sof(H68b)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(C70)=Sof(H70a)=Sof(H70b)=
 Sof(H71a)=Sof(H71b)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C45(H45), C48(H48), C57(H57),
 C60(H60), C78(H78), C81(H81), C90(H90), C93(H93), C111(H111), C114(H114),
 C123(H123), C126(H126)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C30(H30a,H30b), C32(H32a,
 H32b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
 C63(H63a,H63b), C65(H65a,H65b), C68(H68a,H68b), C68(H68c,H68d), C69(H69a,H69b),
  C69A(H69c,H69d), C70(H70a,H70b), C70A(H70c,H70d), C71(H71a,H71b), C71(H71c,
 H71d), C96(H96a,H96b), C98(H98a,H98b), C101(H10a,H10b), C102(H10c,H10d),
 C103(H10e,H10f), C104(H10g,H10h), C129(H12m,H12n), C131(H13g,H13h)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C41(H41), C42(H42),
 C43(H43), C53(H53), C54(H54), C55(H55), C74(H74), C75(H75), C76(H76), C86(H86),
  C87(H87), C88(H88), C107(H107), C108(H108), C109(H109), C119(H119),
 C120(H120), C121(H121)
5.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C31(H31a,H31b,H31c), C33(H33a,H33b,H33c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C58(H58a,H58b,
 H58c), C59(H59a,H59b,H59c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C64(H64a,
 H64b,H64c), C66(H66a,H66b,H66c), C79(H79a,H79b,H79c), C80(H80a,H80b,H80c),
 C82(H82a,H82b,H82c), C83(H83a,H83b,H83c), C91(H91a,H91b,H91c), C92(H92a,H92b,
 H92c), C94(H94a,H94b,H94c), C95(H95a,H95b,H95c), C97(H97a,H97b,H97c), C99(H99a,
 H99b,H99c), C112(H11a,H11b,H11c), C113(H11d,H11e,H11f), C115(H11g,H11h,H11i),
 C116(H11j,H11k,H11l), C124(H12a,H12b,H12c), C125(H12d,H12e,H12f), C127(H12g,
 H12h,H12i), C128(H12j,H12k,H12l), C130(H13d,H13e,H13f), C132(H13i,H13j,H13k)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.50963(3) 0.41739(3) 0.25493(2) 0.01952(11) Uani 1 1 d . . . . .
N1 N -0.3542(2) 0.33762(18) 0.30010(16) 0.0157(7) Uani 1 1 d . . . . .
C1 C -0.4312(3) 0.35564(19) 0.31948(18) 0.0136(8) Uani 1 1 d . . . . .
N2 N -0.4563(2) 0.34322(17) 0.38320(16) 0.0152(7) Uani 1 1 d . . . . .
C2 C -0.2930(2) 0.2918(2) 0.3348(2) 0.0215(9) Uani 1 1 d . . . . .
H2A H -0.259844 0.318578 0.366320 0.026 Uiso 1 1 calc R . . . .
H2B H -0.255038 0.273178 0.301050 0.026 Uiso 1 1 calc R . . . .
C3 C -0.3336(3) 0.2331(2) 0.3734(2) 0.0255(10) Uani 1 1 d . . . . .
H3A H -0.379259 0.214828 0.346469 0.031 Uiso 1 1 calc R . . . .
H3B H -0.292566 0.197215 0.379654 0.031 Uiso 1 1 calc R . . . .
C4 C -0.3674(3) 0.2545(2) 0.4426(2) 0.0269(10) Uani 1 1 d . . . . .
H4A H -0.412610 0.224150 0.455655 0.032 Uiso 1 1 calc R . . . .
H4B H -0.323206 0.250404 0.476236 0.032 Uiso 1 1 calc R . . . .
C5 C -0.3995(3) 0.3271(2) 0.4417(2) 0.0228(10) Uani 1 1 d . . . . .
H5A H -0.429430 0.335739 0.483717 0.027 Uiso 1 1 calc R . . . .
H5B H -0.351790 0.357787 0.440296 0.027 Uiso 1 1 calc R . . . .
C6 C -0.3302(2) 0.3546(2) 0.23076(19) 0.0150(8) Uani 1 1 d . . . . .
C7 C -0.2691(3) 0.4040(2) 0.2201(2) 0.0196(9) Uani 1 1 d . . . . .
C8 C -0.2434(3) 0.4168(2) 0.1543(2) 0.0241(9) Uani 1 1 d . . . . .
H8 H -0.201292 0.448613 0.146446 0.029 Uiso 1 1 calc R . . . .
C9 C -0.2795(3) 0.3832(3) 0.0999(2) 0.0307(12) Uani 1 1 d . . . . .
H9 H -0.262680 0.393168 0.055816 0.037 Uiso 1 1 calc R . . . .
C10 C -0.3398(3) 0.3353(2) 0.1111(2) 0.0254(10) Uani 1 1 d . . . . .
H10 H -0.363959 0.313251 0.074140 0.030 Uiso 1 1 calc R . . . .
C11 C -0.3663(3) 0.3184(2) 0.1763(2) 0.0193(9) Uani 1 1 d . . . . .
C12 C -0.2268(3) 0.4432(2) 0.2782(2) 0.0267(11) Uani 1 1 d . . . . .
H12 H -0.261400 0.437701 0.319006 0.032 Uiso 1 1 calc R . . . .
C13 C -0.2191(3) 0.5183(2) 0.2636(3) 0.0388(12) Uani 1 1 d . . . . .
H13A H -0.180738 0.525102 0.226679 0.058 Uiso 1 1 calc GR . . . .
H13B H -0.198543 0.541262 0.303305 0.058 Uiso 1 1 calc GR . . . .
H13C H -0.273091 0.536245 0.251622 0.058 Uiso 1 1 calc GR . . . .
C14 C -0.1401(3) 0.4131(3) 0.2930(3) 0.0412(13) Uani 1 1 d . . . . .
H14A H -0.145488 0.365382 0.302792 0.062 Uiso 1 1 calc GR . . . .
H14B H -0.115856 0.435850 0.331462 0.062 Uiso 1 1 calc GR . . . .
H14C H -0.104533 0.419115 0.254154 0.062 Uiso 1 1 calc GR . . . .
C15 C -0.4266(3) 0.2598(2) 0.1871(2) 0.0247(10) Uani 1 1 d . . . . .
H15 H -0.451910 0.265296 0.232144 0.030 Uiso 1 1 calc R . . . .
C16 C -0.4987(3) 0.2580(3) 0.1342(2) 0.0416(14) Uani 1 1 d . . . . .
H16A H -0.526347 0.301414 0.133175 0.062 Uiso 1 1 calc GR . . . .
H16B H -0.538323 0.223329 0.146494 0.062 Uiso 1 1 calc GR . . . .
H16C H -0.476074 0.248154 0.090065 0.062 Uiso 1 1 calc GR . . . .
C17 C -0.3790(3) 0.1924(2) 0.1868(3) 0.0374(13) Uani 1 1 d . . . . .
H17A H -0.355409 0.184767 0.142585 0.056 Uiso 1 1 calc GR . . . .
H17B H -0.416747 0.155946 0.197764 0.056 Uiso 1 1 calc GR . . . .
H17C H -0.334753 0.194008 0.219885 0.056 Uiso 1 1 calc GR . . . .
C18 C -0.5432(3) 0.3561(2) 0.39920(19) 0.0157(9) Uani 1 1 d . . . . .
C19 C -0.5676(2) 0.4214(2) 0.42082(17) 0.0190(8) Uani 1 1 d . . . . .
C20 C -0.6516(3) 0.4321(2) 0.43238(19) 0.0250(10) Uani 1 1 d . . . . .
H20 H -0.669657 0.475175 0.445531 0.030 Uiso 1 1 calc R . . . .
C21 C -0.7100(3) 0.3807(3) 0.4250(2) 0.0262(10) Uani 1 1 d . . . . .
H21 H -0.766591 0.389668 0.432120 0.031 Uiso 1 1 calc R . . . .
C22 C -0.6847(3) 0.3162(2) 0.4071(2) 0.0246(10) Uani 1 1 d . . . . .
H22 H -0.724025 0.281445 0.403856 0.029 Uiso 1 1 calc R . . . .
C23 C -0.6010(3) 0.3026(2) 0.39391(19) 0.0199(9) Uani 1 1 d . . . . .
C24 C -0.5049(3) 0.4776(2) 0.4363(2) 0.0219(9) Uani 1 1 d . . . . .
H24 H -0.449987 0.463530 0.418975 0.026 Uiso 1 1 calc R . . . .
C25 C -0.5274(3) 0.5453(2) 0.4045(2) 0.0335(11) Uani 1 1 d . . . . .
H25A H -0.533815 0.539768 0.356371 0.050 Uiso 1 1 calc GR . . . .
H25B H -0.483506 0.577620 0.413420 0.050 Uiso 1 1 calc GR . . . .
H25C H -0.579000 0.561622 0.423636 0.050 Uiso 1 1 calc GR . . . .
C26 C -0.4984(3) 0.4855(3) 0.5139(2) 0.0324(11) Uani 1 1 d . . . . .
H26A H -0.552603 0.496322 0.532215 0.049 Uiso 1 1 calc GR . . . .
H26B H -0.459794 0.521512 0.524517 0.049 Uiso 1 1 calc GR . . . .
H26C H -0.478688 0.443708 0.533511 0.049 Uiso 1 1 calc GR . . . .
C27 C -0.5746(3) 0.2307(2) 0.3746(2) 0.0222(9) Uani 1 1 d . . . . .
H27 H -0.513901 0.230973 0.366921 0.027 Uiso 1 1 calc R . . . .
C28 C -0.6170(3) 0.2058(2) 0.3092(2) 0.0301(11) Uani 1 1 d . . . . .
H28A H -0.676802 0.206650 0.314968 0.045 Uiso 1 1 calc GR . . . .
H28B H -0.599192 0.160134 0.299611 0.045 Uiso 1 1 calc GR . . . .
H28C H -0.601594 0.235053 0.272229 0.045 Uiso 1 1 calc GR . . . .
C29 C -0.5929(3) 0.1809(2) 0.4334(2) 0.0353(12) Uani 1 1 d . . . . .
H29A H -0.563489 0.195400 0.473346 0.053 Uiso 1 1 calc GR . . . .
H29B H -0.574631 0.136023 0.420910 0.053 Uiso 1 1 calc GR . . . .
H29C H -0.652110 0.180200 0.442361 0.053 Uiso 1 1 calc GR . . . .
C30 C -0.4508(3) 0.5048(2) 0.2311(2) 0.0285(10) Uani 1 1 d . . . . .
H30A H -0.421028 0.520505 0.271176 0.034 Uiso 1 1 calc R . . . .
H30B H -0.409049 0.494824 0.196706 0.034 Uiso 1 1 calc R . . . .
C31 C -0.5055(3) 0.5633(2) 0.2053(2) 0.0340(11) Uani 1 1 d . . . . .
H31A H -0.539360 0.547589 0.168173 0.051 Uiso 1 1 calc GR . . . .
H31B H -0.470275 0.599926 0.190172 0.051 Uiso 1 1 calc GR . . . .
H31C H -0.541056 0.579029 0.241344 0.051 Uiso 1 1 calc GR . . . .
C32 C -0.6268(3) 0.3879(3) 0.2297(2) 0.0304(11) Uani 1 1 d . . . . .
H32A H -0.624350 0.341811 0.212164 0.036 Uiso 1 1 calc R . . . .
H32B H -0.660765 0.387015 0.270587 0.036 Uiso 1 1 calc R . . . .
C33 C -0.6702(3) 0.4328(3) 0.1774(2) 0.0353(12) Uani 1 1 d . . . . .
H33A H -0.667157 0.479477 0.191668 0.053 Uiso 1 1 calc GR . . . .
H33B H -0.727859 0.419430 0.173365 0.053 Uiso 1 1 calc GR . . . .
H33C H -0.642828 0.427798 0.134283 0.053 Uiso 1 1 calc GR . . . .
Zn2 Zn 0.06285(3) 0.59425(3) 0.49248(2) 0.02143(11) Uani 1 1 d . . . . .
N3 N -0.0904(2) 0.65838(16) 0.43282(16) 0.0132(7) Uani 1 1 d . . . . .
N4 N 0.0171(2) 0.65170(18) 0.35388(16) 0.0140(7) Uani 1 1 d . . . . .
C34 C -0.0106(2) 0.6425(2) 0.41761(18) 0.0128(8) Uani 1 1 d . . . . .
C35 C -0.1540(3) 0.6968(2) 0.3919(2) 0.0190(9) Uani 1 1 d . . . . .
H35A H -0.195378 0.716237 0.422423 0.023 Uiso 1 1 calc R . . . .
H35B H -0.182789 0.665341 0.361958 0.023 Uiso 1 1 calc R . . . .
C36 C -0.1151(3) 0.7537(2) 0.3496(2) 0.0233(10) Uani 1 1 d . . . . .
H36A H -0.158278 0.786768 0.338603 0.028 Uiso 1 1 calc R . . . .
H36B H -0.072788 0.776668 0.376537 0.028 Uiso 1 1 calc R . . . .
C37 C -0.0752(3) 0.7286(2) 0.2839(2) 0.0236(10) Uani 1 1 d . . . . .
H37A H -0.117660 0.726526 0.248670 0.028 Uiso 1 1 calc R . . . .
H37B H -0.032605 0.760783 0.269556 0.028 Uiso 1 1 calc R . . . .
C38 C -0.0356(3) 0.6586(2) 0.2924(2) 0.0190(9) Uani 1 1 d . . . . .
H38A H -0.079891 0.624811 0.294152 0.023 Uiso 1 1 calc R . . . .
H38B H -0.001496 0.649001 0.252786 0.023 Uiso 1 1 calc R . . . .
C39 C -0.1168(3) 0.6457(2) 0.50254(19) 0.0166(9) Uani 1 1 d . . . . .
C40 C -0.0859(3) 0.6884(2) 0.5542(2) 0.0201(10) Uani 1 1 d . . . . .
C41 C -0.1146(3) 0.6759(3) 0.6204(2) 0.0280(11) Uani 1 1 d . . . . .
H41 H -0.094877 0.702464 0.656147 0.034 Uiso 1 1 calc R . . . .
C42 C -0.1717(3) 0.6249(3) 0.6332(2) 0.0279(11) Uani 1 1 d . . . . .
H42 H -0.191174 0.618126 0.677212 0.033 Uiso 1 1 calc R . . . .
C43 C -0.2002(3) 0.5840(3) 0.5820(2) 0.0258(10) Uani 1 1 d . . . . .
H43 H -0.238879 0.549896 0.591838 0.031 Uiso 1 1 calc R . . . .
C44 C -0.1727(2) 0.5922(3) 0.51566(19) 0.0203(8) Uani 1 1 d . . . . .
C45 C -0.0293(3) 0.7482(2) 0.5408(2) 0.0257(10) Uani 1 1 d . . . . .
H45 H 0.002661 0.738883 0.499350 0.031 Uiso 1 1 calc R . . . .
C46 C 0.0328(3) 0.7641(3) 0.5977(2) 0.0340(12) Uani 1 1 d . . . . .
H46A H 0.003268 0.783318 0.635607 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.073768 0.796037 0.581587 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.060302 0.722926 0.611603 0.051 Uiso 1 1 calc GR . . . .
C47 C -0.0837(3) 0.8121(2) 0.5285(3) 0.0340(12) Uani 1 1 d . . . . .
H47A H -0.124552 0.802624 0.493999 0.051 Uiso 1 1 calc GR . . . .
H47B H -0.048564 0.849098 0.514095 0.051 Uiso 1 1 calc GR . . . .
H47C H -0.111780 0.824442 0.569889 0.051 Uiso 1 1 calc GR . . . .
C48 C -0.2050(3) 0.5459(2) 0.4597(2) 0.0234(10) Uani 1 1 d . . . . .
H48 H -0.168867 0.551913 0.419881 0.028 Uiso 1 1 calc R . . . .
C49 C -0.2940(3) 0.5654(3) 0.4394(2) 0.0350(12) Uani 1 1 d . . . . .
H49A H -0.331565 0.555792 0.476313 0.053 Uiso 1 1 calc GR . . . .
H49B H -0.310560 0.539561 0.400235 0.053 Uiso 1 1 calc GR . . . .
H49C H -0.296072 0.613082 0.428915 0.053 Uiso 1 1 calc GR . . . .
C50 C -0.2031(3) 0.4703(2) 0.4795(3) 0.0378(13) Uani 1 1 d . . . . .
H50A H -0.147456 0.458165 0.493726 0.057 Uiso 1 1 calc GR . . . .
H50B H -0.218853 0.443082 0.441083 0.057 Uiso 1 1 calc GR . . . .
H50C H -0.241671 0.462457 0.516078 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.1066(2) 0.6403(2) 0.34285(19) 0.0146(9) Uani 1 1 d . . . . .
C52 C 0.1338(3) 0.5749(2) 0.32588(19) 0.0192(9) Uani 1 1 d . . . . .
C53 C 0.2201(3) 0.5661(2) 0.3165(2) 0.0246(10) Uani 1 1 d . . . . .
H53 H 0.240520 0.522970 0.306096 0.030 Uiso 1 1 calc R . . . .
C54 C 0.2758(3) 0.6198(2) 0.3223(2) 0.0278(11) Uani 1 1 d . . . . .
H54 H 0.332962 0.612705 0.316120 0.033 Uiso 1 1 calc R . . . .
C55 C 0.2458(3) 0.6842(3) 0.3373(2) 0.0248(10) Uani 1 1 d . . . . .
H55 H 0.283206 0.720345 0.340341 0.030 Uiso 1 1 calc R . . . .
C56 C 0.1607(3) 0.6958(2) 0.3478(2) 0.0198(9) Uani 1 1 d . . . . .
C57 C 0.0751(3) 0.5158(2) 0.3144(2) 0.0234(10) Uani 1 1 d . . . . .
H57 H 0.019725 0.528678 0.331814 0.028 Uiso 1 1 calc R . . . .
C58 C 0.1029(3) 0.4511(2) 0.3518(3) 0.0390(13) Uani 1 1 d . . . . .
H58A H 0.155867 0.436137 0.334041 0.058 Uiso 1 1 calc GR . . . .
H58B H 0.061744 0.415987 0.345243 0.058 Uiso 1 1 calc GR . . . .
H58C H 0.108442 0.460583 0.399380 0.058 Uiso 1 1 calc GR . . . .
C59 C 0.0662(3) 0.5011(2) 0.2381(2) 0.0300(10) Uani 1 1 d . . . . .
H59A H 0.046489 0.541184 0.215248 0.045 Uiso 1 1 calc GR . . . .
H59B H 0.026876 0.464671 0.231404 0.045 Uiso 1 1 calc GR . . . .
H59C H 0.119752 0.488156 0.219846 0.045 Uiso 1 1 calc GR . . . .
C60 C 0.1306(3) 0.7678(2) 0.3605(2) 0.0262(10) Uani 1 1 d . . . . .
H60 H 0.070501 0.765590 0.370687 0.031 Uiso 1 1 calc R . . . .
C61 C 0.1413(3) 0.8118(2) 0.2970(2) 0.0344(12) Uani 1 1 d . . . . .
H61A H 0.199440 0.812833 0.284244 0.052 Uiso 1 1 calc GR . . . .
H61B H 0.122489 0.857285 0.306366 0.052 Uiso 1 1 calc GR . . . .
H61C H 0.108827 0.792997 0.260495 0.052 Uiso 1 1 calc GR . . . .
C62 C 0.1745(3) 0.8018(3) 0.4217(2) 0.0374(13) Uani 1 1 d . . . . .
H62A H 0.165614 0.774697 0.461662 0.056 Uiso 1 1 calc GR . . . .
H62B H 0.151617 0.846431 0.428645 0.056 Uiso 1 1 calc GR . . . .
H62C H 0.233550 0.805254 0.412847 0.056 Uiso 1 1 calc GR . . . .
C63 C 0.0189(3) 0.5027(2) 0.5219(3) 0.0376(12) Uani 1 1 d . . . . .
H63A H -0.034711 0.509096 0.544365 0.045 Uiso 1 1 calc R . . . .
H63B H 0.009241 0.474988 0.481900 0.045 Uiso 1 1 calc R . . . .
C64 C 0.0762(4) 0.4652(3) 0.5688(3) 0.0478(14) Uani 1 1 d . . . . .
H64A H 0.124005 0.449102 0.543864 0.072 Uiso 1 1 calc GR . . . .
H64B H 0.046966 0.427185 0.588232 0.072 Uiso 1 1 calc GR . . . .
H64C H 0.094463 0.495185 0.604307 0.072 Uiso 1 1 calc GR . . . .
C65 C 0.1665(3) 0.6327(2) 0.5369(2) 0.0289(11) Uani 1 1 d . . . . .
H65A H 0.174068 0.679698 0.522944 0.035 Uiso 1 1 calc R . . . .
H65B H 0.159911 0.631892 0.585859 0.035 Uiso 1 1 calc R . . . .
C66 C 0.2433(3) 0.5913(3) 0.5169(2) 0.0311(10) Uani 1 1 d . . . . .
H66A H 0.253032 0.595911 0.469013 0.047 Uiso 1 1 calc GR . . . .
H66B H 0.234057 0.544254 0.527728 0.047 Uiso 1 1 calc GR . . . .
H66C H 0.291359 0.607648 0.541400 0.047 Uiso 1 1 calc GR . . . .
Zn3 Zn -0.52244(3) 0.92681(2) 0.23423(2) 0.02063(11) Uani 1 1 d . . . . .
N5 N -0.3707(2) 0.84286(18) 0.19203(16) 0.0182(8) Uani 1 1 d . . . . .
N6 N -0.4719(2) 0.85390(19) 0.10832(16) 0.0215(8) Uani 1 1 d . . . . .
C67 C -0.4465(3) 0.8643(2) 0.1722(2) 0.0158(8) Uani 1 1 d . . . . .
C68 C -0.4199(4) 0.8309(3) 0.0492(2) 0.0453(14) Uani 1 1 d . U . . .
H68A H -0.453703 0.835893 0.008549 0.054 Uiso 0.744(7) 1 calc R . P A 1
H68B H -0.372963 0.862012 0.044980 0.054 Uiso 0.744(7) 1 calc R . P A 1
H68C H -0.428219 0.782133 0.045423 0.054 Uiso 0.256(7) 1 calc R . P A 2
H68D H -0.444994 0.851029 0.009071 0.054 Uiso 0.256(7) 1 calc R . P A 2
C69 C -0.3869(4) 0.7628(4) 0.0498(3) 0.044(2) Uani 0.744(7) 1 d . U P A 1
H69A H -0.342937 0.759478 0.015881 0.052 Uiso 0.744(7) 1 calc R . P A 1
H69B H -0.431136 0.731458 0.036913 0.052 Uiso 0.744(7) 1 calc R . P A 1
C69A C -0.3458(11) 0.8404(10) 0.0447(8) 0.028(4) Uani 0.256(7) 1 d . U P A 2
H69C H -0.336033 0.888696 0.051400 0.034 Uiso 0.256(7) 1 calc R . P A 2
H69D H -0.329493 0.829908 -0.001556 0.034 Uiso 0.256(7) 1 calc R . P A 2
C70 C -0.3514(4) 0.7407(3) 0.1182(4) 0.0387(18) Uani 0.744(7) 1 d . U P A 1
H70A H -0.396233 0.720774 0.144836 0.046 Uiso 0.744(7) 1 calc R . P A 1
H70B H -0.309693 0.705598 0.110522 0.046 Uiso 0.744(7) 1 calc R . P A 1
C70A C -0.2863(11) 0.8020(10) 0.0920(9) 0.029(4) Uani 0.256(7) 1 d . U P A 2
H70C H -0.276234 0.757212 0.072967 0.035 Uiso 0.256(7) 1 calc R . P A 2
H70D H -0.233040 0.825892 0.092825 0.035 Uiso 0.256(7) 1 calc R . P A 2
C71 C -0.3136(3) 0.7945(3) 0.1570(3) 0.0398(13) Uani 1 1 d . U . . .
H71A H -0.277745 0.820467 0.126841 0.048 Uiso 0.744(7) 1 calc R . P A 1
H71B H -0.277714 0.773813 0.191069 0.048 Uiso 0.744(7) 1 calc R . P A 1
H71C H -0.263704 0.791249 0.185041 0.048 Uiso 0.256(7) 1 calc R . P A 2
H71D H -0.340645 0.750271 0.159113 0.048 Uiso 0.256(7) 1 calc R . P A 2
C72 C -0.3462(2) 0.8595(2) 0.2615(2) 0.0201(9) Uani 1 1 d . . . . .
C73 C -0.3793(3) 0.8215(2) 0.3159(2) 0.0245(10) Uani 1 1 d . . . . .
C74 C -0.3525(3) 0.8384(3) 0.3804(2) 0.0344(12) Uani 1 1 d . . . . .
H74 H -0.374312 0.814786 0.417299 0.041 Uiso 1 1 calc R . . . .
C75 C -0.2948(3) 0.8890(3) 0.3918(2) 0.0357(13) Uani 1 1 d . . . . .
H75 H -0.278030 0.899193 0.435847 0.043 Uiso 1 1 calc R . . . .
C76 C -0.2617(3) 0.9246(3) 0.3379(2) 0.0312(11) Uani 1 1 d . . . . .
H76 H -0.222165 0.958434 0.346078 0.037 Uiso 1 1 calc R . . . .
C77 C -0.2861(2) 0.9110(2) 0.2716(2) 0.0230(10) Uani 1 1 d . . . . .
C78 C -0.4370(3) 0.7614(3) 0.3056(3) 0.0372(13) Uani 1 1 d . . . . .
H78 H -0.463704 0.766000 0.261019 0.045 Uiso 1 1 calc R . . . .
C79 C -0.3852(4) 0.6962(3) 0.3055(3) 0.064(2) Uani 1 1 d . U . . .
H79A H -0.344982 0.697890 0.269317 0.095 Uiso 1 1 calc GR . . . .
H79B H -0.421593 0.657771 0.299119 0.095 Uiso 1 1 calc GR . . . .
H79C H -0.356450 0.691801 0.348161 0.095 Uiso 1 1 calc GR . . . .
C80 C -0.5058(4) 0.7578(4) 0.3592(3) 0.064(2) Uani 1 1 d . U . . .
H80A H -0.480821 0.752897 0.403355 0.096 Uiso 1 1 calc GR . . . .
H80B H -0.541343 0.719413 0.350227 0.096 Uiso 1 1 calc GR . . . .
H80C H -0.538465 0.798816 0.357937 0.096 Uiso 1 1 calc GR . . . .
C81 C -0.2454(3) 0.9490(3) 0.2134(2) 0.0310(12) Uani 1 1 d . . . . .
H81 H -0.279423 0.942028 0.172525 0.037 Uiso 1 1 calc R . . . .
C82 C -0.1567(3) 0.9211(3) 0.1998(3) 0.0444(13) Uani 1 1 d . . . . .
H82A H -0.122146 0.928428 0.239058 0.067 Uiso 1 1 calc GR . . . .
H82B H -0.132758 0.944175 0.161475 0.067 Uiso 1 1 calc GR . . . .
H82C H -0.159940 0.873176 0.190425 0.067 Uiso 1 1 calc GR . . . .
C83 C -0.2399(3) 1.0258(3) 0.2272(3) 0.0403(13) Uani 1 1 d . . . . .
H83A H -0.292865 1.041825 0.244042 0.060 Uiso 1 1 calc GR . . . .
H83B H -0.226338 1.049213 0.185888 0.060 Uiso 1 1 calc GR . . . .
H83C H -0.197094 1.034328 0.260446 0.060 Uiso 1 1 calc GR . . . .
C84 C -0.5587(3) 0.8719(2) 0.0934(2) 0.0209(10) Uani 1 1 d . . . . .
C85 C -0.6208(3) 0.8220(2) 0.10491(19) 0.0226(10) Uani 1 1 d . . . . .
C86 C -0.7041(3) 0.8417(2) 0.0964(2) 0.0265(11) Uani 1 1 d . . . . .
H86 H -0.746605 0.809968 0.103065 0.032 Uiso 1 1 calc R . . . .
C87 C -0.7247(3) 0.9069(3) 0.0783(2) 0.0304(12) Uani 1 1 d . . . . .
H87 H -0.780698 0.919629 0.074866 0.036 Uiso 1 1 calc R . . . .
C88 C -0.6624(3) 0.9539(2) 0.0651(2) 0.0270(11) Uani 1 1 d . . . . .
H88 H -0.677375 0.997606 0.051633 0.032 Uiso 1 1 calc R . . . .
C89 C -0.5790(3) 0.9378(2) 0.07121(19) 0.0221(9) Uani 1 1 d . . . . .
C90 C -0.6008(3) 0.7494(2) 0.1232(2) 0.0257(10) Uani 1 1 d . . . . .
H90 H -0.540099 0.746333 0.130451 0.031 Uiso 1 1 calc R . . . .
C91 C -0.6235(3) 0.7006(2) 0.0651(2) 0.0353(12) Uani 1 1 d . . . . .
H91A H -0.682744 0.702663 0.056738 0.053 Uiso 1 1 calc GR . . . .
H91B H -0.608170 0.654994 0.077509 0.053 Uiso 1 1 calc GR . . . .
H91C H -0.593722 0.713620 0.024765 0.053 Uiso 1 1 calc GR . . . .
C92 C -0.6441(3) 0.7267(2) 0.1889(2) 0.0331(12) Uani 1 1 d . . . . .
H92A H -0.625693 0.754916 0.225852 0.050 Uiso 1 1 calc GR . . . .
H92B H -0.629849 0.680105 0.198313 0.050 Uiso 1 1 calc GR . . . .
H92C H -0.703733 0.730731 0.183847 0.050 Uiso 1 1 calc GR . . . .
C93 C -0.5117(3) 0.9877(3) 0.0480(2) 0.0281(11) Uani 1 1 d . . . . .
H93 H -0.458154 0.973941 0.068168 0.034 Uiso 1 1 calc R . . . .
C94 C -0.5034(4) 0.9840(3) -0.0300(2) 0.0450(15) Uani 1 1 d . . . . .
H94A H -0.488316 0.938608 -0.043187 0.067 Uiso 1 1 calc GR . . . .
H94B H -0.460779 1.015209 -0.044820 0.067 Uiso 1 1 calc GR . . . .
H94C H -0.555960 0.996051 -0.050605 0.067 Uiso 1 1 calc GR . . . .
C95 C -0.5290(3) 1.0617(2) 0.0679(2) 0.0355(11) Uani 1 1 d . . . . .
H95A H -0.578378 1.077480 0.044882 0.053 Uiso 1 1 calc GR . . . .
H95B H -0.482007 1.089493 0.055159 0.053 Uiso 1 1 calc GR . . . .
H95C H -0.537344 1.064566 0.116087 0.053 Uiso 1 1 calc GR . . . .
C96 C -0.6324(3) 0.8980(3) 0.2736(2) 0.0274(11) Uani 1 1 d . . . . .
H96A H -0.673134 0.894385 0.237207 0.033 Uiso 1 1 calc R . . . .
H96B H -0.625957 0.853127 0.293517 0.033 Uiso 1 1 calc R . . . .
C97 C -0.6668(3) 0.9462(3) 0.3277(2) 0.0308(11) Uani 1 1 d . . . . .
H97A H -0.633075 0.942941 0.367945 0.046 Uiso 1 1 calc GR . . . .
H97B H -0.723594 0.933941 0.338175 0.046 Uiso 1 1 calc GR . . . .
H97C H -0.665282 0.992082 0.310880 0.046 Uiso 1 1 calc GR . . . .
C98 C -0.4785(3) 1.0230(2) 0.2418(2) 0.0254(9) Uani 1 1 d . . . . .
H98A H -0.430082 1.027905 0.212347 0.030 Uiso 1 1 calc R . . . .
H98B H -0.521302 1.054299 0.225958 0.030 Uiso 1 1 calc R . . . .
C99 C -0.4535(3) 1.0424(2) 0.3143(2) 0.0366(12) Uani 1 1 d . . . . .
H99A H -0.500013 1.034728 0.344279 0.055 Uiso 1 1 calc GR . . . .
H99B H -0.437920 1.089559 0.315666 0.055 Uiso 1 1 calc GR . . . .
H99C H -0.406788 1.014946 0.328457 0.055 Uiso 1 1 calc GR . . . .
Zn4 Zn -0.07742(3) 0.59456(3) 0.98137(2) 0.02261(11) Uani 1 1 d . . . . .
N7 N 0.0857(2) 0.65712(17) 0.93452(16) 0.0143(7) Uani 1 1 d . . . . .
N8 N -0.0141(2) 0.64708(18) 0.84865(16) 0.0134(7) Uani 1 1 d . . . . .
C100 C 0.0080(2) 0.6412(2) 0.91407(19) 0.0143(8) Uani 1 1 d . . . . .
C101 C 0.1520(3) 0.6956(2) 0.8953(2) 0.0197(9) Uani 1 1 d . . . . .
H10A H 0.191302 0.715531 0.927227 0.024 Uiso 1 1 calc R . . . .
H10B H 0.182844 0.663651 0.867222 0.024 Uiso 1 1 calc R . . . .
C102 C 0.1180(3) 0.7507(2) 0.8510(2) 0.0234(10) Uani 1 1 d . . . . .
H10C H 0.162308 0.783147 0.841661 0.028 Uiso 1 1 calc R . . . .
H10D H 0.074044 0.774484 0.875494 0.028 Uiso 1 1 calc R . . . .
C103 C 0.0823(3) 0.7249(2) 0.7835(2) 0.0255(10) Uani 1 1 d . . . . .
H10E H 0.039851 0.756364 0.767480 0.031 Uiso 1 1 calc R . . . .
H10F H 0.126809 0.723382 0.749942 0.031 Uiso 1 1 calc R . . . .
C104 C 0.0439(3) 0.6544(2) 0.7907(2) 0.0186(9) Uani 1 1 d . . . . .
H10G H 0.013909 0.643538 0.749183 0.022 Uiso 1 1 calc R . . . .
H10H H 0.088823 0.621392 0.795606 0.022 Uiso 1 1 calc R . . . .
C105 C 0.1061(3) 0.6467(2) 1.0059(2) 0.0165(9) Uani 1 1 d . . . . .
C106 C 0.0747(3) 0.6934(2) 1.0539(2) 0.0209(9) Uani 1 1 d . . . . .
C107 C 0.1005(3) 0.6845(3) 1.1211(2) 0.0256(11) Uani 1 1 d . . . . .
H107 H 0.079682 0.713657 1.154343 0.031 Uiso 1 1 calc R . . . .
C108 C 0.1558(3) 0.6341(3) 1.1396(2) 0.0249(11) Uani 1 1 d . . . . .
H108 H 0.173923 0.630691 1.184386 0.030 Uiso 1 1 calc R . . . .
C109 C 0.1841(3) 0.5886(2) 1.0917(2) 0.0242(10) Uani 1 1 d . . . . .
H109 H 0.219514 0.553375 1.104970 0.029 Uiso 1 1 calc R . . . .
C110 C 0.1607(2) 0.5943(2) 1.02355(19) 0.0182(8) Uani 1 1 d . . . . .
C111 C 0.0202(3) 0.7533(2) 1.0351(2) 0.0269(10) Uani 1 1 d . . . . .
H111 H -0.008234 0.741909 0.992483 0.032 Uiso 1 1 calc R . . . .
C112 C 0.0733(4) 0.8163(2) 1.0220(3) 0.0391(13) Uani 1 1 d . . . . .
H11A H 0.096909 0.832000 1.063992 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.038905 0.851380 1.002671 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.117686 0.805100 0.990944 0.059 Uiso 1 1 calc GR . . . .
C113 C -0.0480(4) 0.7696(3) 1.0877(3) 0.0460(15) Uani 1 1 d . . . . .
H11D H -0.079691 0.729204 1.097310 0.069 Uiso 1 1 calc GR . . . .
H11E H -0.084689 0.804052 1.069964 0.069 Uiso 1 1 calc GR . . . .
H11F H -0.022233 0.785810 1.128712 0.069 Uiso 1 1 calc GR . . . .
C114 C 0.1958(3) 0.5442(2) 0.9725(2) 0.0233(10) Uani 1 1 d . . . . .
H114 H 0.163981 0.549379 0.930166 0.028 Uiso 1 1 calc R . . . .
C115 C 0.1881(3) 0.4697(2) 0.9954(3) 0.0314(11) Uani 1 1 d . . . . .
H11G H 0.222078 0.462557 1.035027 0.047 Uiso 1 1 calc GR . . . .
H11H H 0.206818 0.440249 0.959582 0.047 Uiso 1 1 calc GR . . . .
H11I H 0.130605 0.459772 1.005952 0.047 Uiso 1 1 calc GR . . . .
C116 C 0.2879(3) 0.5604(3) 0.9571(2) 0.0295(11) Uani 1 1 d . . . . .
H11J H 0.292670 0.606806 0.942212 0.044 Uiso 1 1 calc GR . . . .
H11K H 0.307892 0.530583 0.922080 0.044 Uiso 1 1 calc GR . . . .
H11L H 0.320784 0.554058 0.997462 0.044 Uiso 1 1 calc GR . . . .
C117 C -0.1017(3) 0.6319(2) 0.8331(2) 0.0174(9) Uani 1 1 d . . . . .
C118 C -0.1239(3) 0.5660(2) 0.8149(2) 0.0192(9) Uani 1 1 d . . . . .
C119 C -0.2095(3) 0.5517(2) 0.8053(2) 0.0237(10) Uani 1 1 d . . . . .
H119 H -0.226364 0.507813 0.793990 0.028 Uiso 1 1 calc R . . . .
C120 C -0.2682(2) 0.6021(3) 0.81266(19) 0.0243(10) Uani 1 1 d . . . . .
H120 H -0.324745 0.591726 0.807282 0.029 Uiso 1 1 calc R . . . .
C121 C -0.2447(3) 0.6685(3) 0.8280(2) 0.0252(11) Uani 1 1 d . . . . .
H121 H -0.285478 0.702104 0.831872 0.030 Uiso 1 1 calc R . . . .
C122 C -0.1602(3) 0.6851(2) 0.8377(2) 0.0204(10) Uani 1 1 d . . . . .
C123 C -0.0594(3) 0.5111(2) 0.7989(2) 0.0210(9) Uani 1 1 d . . . . .
H123 H -0.005103 0.526511 0.816368 0.025 Uiso 1 1 calc R . . . .
C124 C -0.0793(3) 0.4423(2) 0.8318(2) 0.0278(10) Uani 1 1 d . . . . .
H12A H -0.082536 0.447754 0.880161 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.035821 0.410357 0.820865 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.132004 0.425808 0.814919 0.042 Uiso 1 1 calc GR . . . .
C125 C -0.0510(3) 0.5020(2) 0.7219(2) 0.0288(10) Uani 1 1 d . . . . .
H12D H -0.104416 0.489714 0.703055 0.043 Uiso 1 1 calc GR . . . .
H12E H -0.011008 0.466672 0.712521 0.043 Uiso 1 1 calc GR . . . .
H12F H -0.032210 0.543872 0.701868 0.043 Uiso 1 1 calc GR . . . .
C126 C -0.1360(3) 0.7591(2) 0.8512(2) 0.0258(10) Uani 1 1 d . . . . .
H126 H -0.076642 0.759837 0.864246 0.031 Uiso 1 1 calc R . . . .
C127 C -0.1451(3) 0.8008(2) 0.7868(3) 0.0344(11) Uani 1 1 d . . . . .
H12G H -0.114381 0.779406 0.750688 0.052 Uiso 1 1 calc GR . . . .
H12H H -0.123476 0.845787 0.794276 0.052 Uiso 1 1 calc GR . . . .
H12I H -0.203314 0.803604 0.774552 0.052 Uiso 1 1 calc GR . . . .
C128 C -0.1859(4) 0.7919(3) 0.9086(3) 0.0415(14) Uani 1 1 d . . . . .
H12J H -0.243735 0.795443 0.895507 0.062 Uiso 1 1 calc GR . . . .
H12K H -0.163973 0.836443 0.917754 0.062 Uiso 1 1 calc GR . . . .
H12L H -0.181463 0.764301 0.948726 0.062 Uiso 1 1 calc GR . . . .
C129 C -0.0490(3) 0.4974(2) 1.0051(2) 0.0200(9) Uani 1 1 d . . . . .
H12M H -0.097211 0.468729 0.995888 0.024 Uiso 1 1 calc R . . . .
H12N H -0.003257 0.482066 0.976457 0.024 Uiso 1 1 calc R . . . .
C130 C -0.0237(3) 0.4893(2) 1.0799(2) 0.0312(10) Uani 1 1 d . . . . .
H13D H 0.026799 0.514636 1.088364 0.047 Uiso 1 1 calc GR . . . .
H13E H -0.014157 0.442091 1.089688 0.047 Uiso 1 1 calc GR . . . .
H13F H -0.067775 0.506286 1.108468 0.047 Uiso 1 1 calc GR . . . .
C131 C -0.1856(4) 0.6330(3) 1.0164(4) 0.064(2) Uani 1 1 d . U . . .
H13G H -0.173830 0.676121 1.038521 0.076 Uiso 1 1 calc R . . . .
H13H H -0.221956 0.642338 0.978031 0.076 Uiso 1 1 calc R . . . .
C132 C -0.2302(4) 0.5902(4) 1.0635(4) 0.096(3) Uani 1 1 d . U . . .
H13I H -0.225913 0.543633 1.049236 0.144 Uiso 1 1 calc GR . . . .
H13J H -0.288172 0.603443 1.064636 0.144 Uiso 1 1 calc GR . . . .
H13K H -0.206332 0.595109 1.107985 0.144 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 2.156(4) . ?
Zn1 C30 2.012(4) . ?
Zn1 C32 2.018(5) . ?
N1 C1 1.333(5) . ?
N1 C2 1.493(5) . ?
N1 C6 1.457(5) . ?
C1 N2 1.339(5) . ?
N2 C5 1.500(5) . ?
N2 C18 1.444(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.525(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.524(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.516(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.391(6) . ?
C6 C11 1.409(6) . ?
C7 C8 1.382(6) . ?
C7 C12 1.535(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C11 C15 1.515(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.508(7) . ?
C12 C14 1.532(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.553(6) . ?
C15 C17 1.526(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.406(6) . ?
C18 C23 1.401(6) . ?
C19 C20 1.375(6) . ?
C19 C24 1.519(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(6) . ?
C23 C27 1.522(6) . ?
C24 H24 0.9800 . ?
C24 C25 1.514(6) . ?
C24 C26 1.540(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.534(6) . ?
C27 C29 1.543(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.529(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.521(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Zn2 C34 2.107(4) . ?
Zn2 C63 2.015(5) . ?
Zn2 C65 2.017(4) . ?
N3 C34 1.344(5) . ?
N3 C35 1.498(5) . ?
N3 C39 1.457(5) . ?
N4 C34 1.343(5) . ?
N4 C38 1.480(5) . ?
N4 C51 1.462(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.526(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.523(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.522(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.407(6) . ?
C39 C44 1.402(6) . ?
C40 C41 1.403(6) . ?
C40 C45 1.505(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(5) . ?
C44 C48 1.519(6) . ?
C45 H45 0.9800 . ?
C45 C46 1.526(6) . ?
C45 C47 1.546(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9800 . ?
C48 C49 1.523(6) . ?
C48 C50 1.535(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.396(6) . ?
C51 C56 1.392(6) . ?
C52 C53 1.399(6) . ?
C52 C57 1.509(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(6) . ?
C56 C60 1.515(6) . ?
C57 H57 0.9800 . ?
C57 C58 1.534(6) . ?
C57 C59 1.538(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9800 . ?
C60 C61 1.530(6) . ?
C60 C62 1.545(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.493(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.522(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
Zn3 C67 2.113(4) . ?
Zn3 C96 1.999(5) . ?
Zn3 C98 2.020(4) . ?
N5 C67 1.338(6) . ?
N5 C71 1.486(6) . ?
N5 C72 1.460(5) . ?
N6 C67 1.337(5) . ?
N6 C68 1.498(6) . ?
N6 C84 1.459(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C68 H68D 0.9700 . ?
C68 C69 1.438(9) . ?
C68 C69A 1.200(18) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.524(10) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.53(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.435(8) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71 1.361(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C72 C73 1.407(6) . ?
C72 C77 1.408(6) . ?
C73 C74 1.380(7) . ?
C73 C78 1.510(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.374(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.375(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.389(6) . ?
C77 C81 1.513(6) . ?
C78 H78 0.9800 . ?
C78 C79 1.524(8) . ?
C78 C80 1.524(8) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81 0.9800 . ?
C81 C82 1.541(7) . ?
C81 C83 1.535(7) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 C85 1.411(6) . ?
C84 C89 1.404(6) . ?
C85 C86 1.394(6) . ?
C85 C90 1.504(6) . ?
C86 H86 0.9300 . ?
C86 C87 1.370(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.379(6) . ?
C88 H88 0.9300 . ?
C88 C89 1.373(6) . ?
C89 C93 1.523(6) . ?
C90 H90 0.9800 . ?
C90 C91 1.535(6) . ?
C90 C92 1.534(6) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93 0.9800 . ?
C93 C94 1.544(6) . ?
C93 C95 1.530(7) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.526(6) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.531(6) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
Zn4 C100 2.109(4) . ?
Zn4 C129 2.016(4) . ?
Zn4 C131 2.006(5) . ?
N7 C100 1.341(5) . ?
N7 C101 1.512(5) . ?
N7 C105 1.456(5) . ?
N8 C100 1.340(5) . ?
N8 C104 1.477(5) . ?
N8 C117 1.460(5) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.491(6) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C102 C103 1.532(6) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C103 C104 1.521(6) . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C105 C106 1.409(6) . ?
C105 C110 1.393(6) . ?
C106 C107 1.396(6) . ?
C106 C111 1.509(6) . ?
C107 H107 0.9300 . ?
C107 C108 1.376(7) . ?
C108 H108 0.9300 . ?
C108 C109 1.375(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.398(5) . ?
C110 C114 1.513(6) . ?
C111 H111 0.9800 . ?
C111 C112 1.521(7) . ?
C111 C113 1.535(7) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H114 0.9800 . ?
C114 C115 1.537(6) . ?
C114 C116 1.533(6) . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C116 H11J 0.9600 . ?
C116 H11K 0.9600 . ?
C116 H11L 0.9600 . ?
C117 C118 1.389(6) . ?
C117 C122 1.405(6) . ?
C118 C119 1.406(6) . ?
C118 C123 1.522(6) . ?
C119 H119 0.9300 . ?
C119 C120 1.370(6) . ?
C120 H120 0.9300 . ?
C120 C121 1.390(7) . ?
C121 H121 0.9300 . ?
C121 C122 1.399(6) . ?
C122 C126 1.527(6) . ?
C123 H123 0.9800 . ?
C123 C124 1.532(6) . ?
C123 C125 1.532(6) . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C126 H126 0.9800 . ?
C126 C127 1.517(7) . ?
C126 C128 1.525(6) . ?
C127 H12G 0.9600 . ?
C127 H12H 0.9600 . ?
C127 H12I 0.9600 . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
C129 H12M 0.9700 . ?
C129 H12N 0.9700 . ?
C129 C130 1.535(5) . ?
C130 H13D 0.9600 . ?
C130 H13E 0.9600 . ?
C130 H13F 0.9600 . ?
C131 H13G 0.9700 . ?
C131 H13H 0.9700 . ?
C131 C132 1.439(8) . ?
C132 H13I 0.9600 . ?
C132 H13J 0.9600 . ?
C132 H13K 0.9600 . ?

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
C30 Zn1 C1 110.28(16) . . ?
C30 Zn1 C32 128.28(19) . . ?
C32 Zn1 C1 121.36(18) . . ?
C1 N1 C2 129.1(3) . . ?
C1 N1 C6 116.7(3) . . ?
C6 N1 C2 113.2(3) . . ?
N1 C1 Zn1 121.0(3) . . ?
N1 C1 N2 119.7(3) . . ?
N2 C1 Zn1 118.8(3) . . ?
C1 N2 C5 125.3(3) . . ?
C1 N2 C18 117.4(3) . . ?
C18 N2 C5 116.7(3) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.9(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.8(4) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.6(4) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
N2 C5 C4 114.3(3) . . ?
N2 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 N1 119.0(3) . . ?
C7 C6 C11 121.5(4) . . ?
C11 C6 N1 119.4(4) . . ?
C6 C7 C12 123.0(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 C12 118.5(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C15 122.4(4) . . ?
C10 C11 C6 117.3(4) . . ?
C10 C11 C15 120.2(4) . . ?
C7 C12 H12 108.0 . . ?
C13 C12 C7 112.6(4) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 109.9(4) . . ?
C14 C12 C7 110.2(4) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 113.1(4) . . ?
C11 C15 C17 110.1(4) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 110.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.5(4) . . ?
C23 C18 N2 118.9(4) . . ?
C23 C18 C19 121.6(4) . . ?
C18 C19 C24 122.7(4) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 C24 119.8(4) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C27 122.2(4) . . ?
C22 C23 C18 118.3(4) . . ?
C22 C23 C27 119.4(4) . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C26 108.5(4) . . ?
C25 C24 C19 113.6(4) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 109.7(4) . . ?
C26 C24 H24 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 112.6(4) . . ?
C23 C27 C29 110.5(4) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 110.1(4) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Zn1 C30 H30A 108.1 . . ?
Zn1 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 Zn1 116.9(3) . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Zn1 C32 H32A 108.5 . . ?
Zn1 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 Zn1 114.9(3) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C63 Zn2 C34 114.13(17) . . ?
C63 Zn2 C65 119.66(19) . . ?
C65 Zn2 C34 126.18(18) . . ?
C34 N3 C35 129.6(3) . . ?
C34 N3 C39 116.3(3) . . ?
C39 N3 C35 113.4(3) . . ?
C34 N4 C38 126.1(4) . . ?
C34 N4 C51 116.1(3) . . ?
C51 N4 C38 116.6(3) . . ?
N3 C34 Zn2 118.3(3) . . ?
N4 C34 Zn2 122.1(3) . . ?
N4 C34 N3 119.2(4) . . ?
N3 C35 H35A 109.0 . . ?
N3 C35 H35B 109.0 . . ?
N3 C35 C36 112.8(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.4(4) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 111.9(3) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
N4 C38 C37 114.1(3) . . ?
N4 C38 H38A 108.7 . . ?
N4 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 N3 118.6(4) . . ?
C44 C39 N3 119.0(4) . . ?
C44 C39 C40 122.4(4) . . ?
C39 C40 C45 123.2(4) . . ?
C41 C40 C39 117.0(4) . . ?
C41 C40 C45 119.6(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C48 122.1(3) . . ?
C43 C44 C39 117.5(4) . . ?
C43 C44 C48 120.4(4) . . ?
C40 C45 H45 108.2 . . ?
C40 C45 C46 114.9(4) . . ?
C40 C45 C47 109.0(4) . . ?
C46 C45 H45 108.2 . . ?
C46 C45 C47 108.2(4) . . ?
C47 C45 H45 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 108.0 . . ?
C44 C48 C49 110.8(4) . . ?
C44 C48 C50 112.8(4) . . ?
C49 C48 H48 108.0 . . ?
C49 C48 C50 109.2(4) . . ?
C50 C48 H48 108.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N4 118.6(4) . . ?
C56 C51 N4 118.4(4) . . ?
C56 C51 C52 123.0(4) . . ?
C51 C52 C53 116.8(4) . . ?
C51 C52 C57 123.5(4) . . ?
C53 C52 C57 119.6(4) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(4) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 123.1(4) . . ?
C55 C56 C51 117.7(4) . . ?
C55 C56 C60 119.2(4) . . ?
C52 C57 H57 107.9 . . ?
C52 C57 C58 112.8(4) . . ?
C52 C57 C59 110.3(3) . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 109.8(4) . . ?
C59 C57 H57 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.6 . . ?
C56 C60 C61 111.0(4) . . ?
C56 C60 C62 112.8(4) . . ?
C61 C60 H60 107.6 . . ?
C61 C60 C62 110.0(4) . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Zn2 C63 H63A 108.8 . . ?
Zn2 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 Zn2 113.9(4) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Zn2 C65 H65A 109.6 . . ?
Zn2 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 Zn2 110.3(3) . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C96 Zn3 C67 124.25(17) . . ?
C96 Zn3 C98 122.70(18) . . ?
C98 Zn3 C67 112.75(16) . . ?
C67 N5 C71 128.3(4) . . ?
C67 N5 C72 116.4(3) . . ?
C72 N5 C71 114.4(3) . . ?
C67 N6 C68 127.6(4) . . ?
C67 N6 C84 116.1(4) . . ?
C84 N6 C68 116.2(4) . . ?
N5 C67 Zn3 122.2(3) . . ?
N6 C67 Zn3 117.3(3) . . ?
N6 C67 N5 119.9(4) . . ?
N6 C68 H68A 107.7 . . ?
N6 C68 H68B 107.7 . . ?
N6 C68 H68C 106.4 . . ?
N6 C68 H68D 106.4 . . ?
H68A C68 H68B 107.1 . . ?
H68C C68 H68D 106.5 . . ?
C69 C68 N6 118.5(5) . . ?
C69 C68 H68A 107.7 . . ?
C69 C68 H68B 107.7 . . ?
C69A C68 N6 123.7(10) . . ?
C69A C68 H68C 106.4 . . ?
C69A C68 H68D 106.4 . . ?
C68 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C68 C69 C70 114.0(5) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C68 C69A H69C 107.5 . . ?
C68 C69A H69D 107.5 . . ?
C68 C69A C70A 119.4(15) . . ?
H69C C69A H69D 107.0 . . ?
C70A C69A H69C 107.5 . . ?
C70A C69A H69D 107.5 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 C69 114.7(6) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C69A C70A H70C 108.4 . . ?
C69A C70A H70D 108.4 . . ?
H70C C70A H70D 107.5 . . ?
C71 C70A C69A 115.4(13) . . ?
C71 C70A H70C 108.4 . . ?
C71 C70A H70D 108.4 . . ?
N5 C71 H71A 108.0 . . ?
N5 C71 H71B 108.0 . . ?
N5 C71 H71C 106.3 . . ?
N5 C71 H71D 106.3 . . ?
C70 C71 N5 117.4(5) . . ?
C70 C71 H71A 108.0 . . ?
C70 C71 H71B 108.0 . . ?
C70A C71 N5 124.2(8) . . ?
C70A C71 H71C 106.3 . . ?
C70A C71 H71D 106.3 . . ?
H71A C71 H71B 107.2 . . ?
H71C C71 H71D 106.4 . . ?
C73 C72 N5 119.6(4) . . ?
C73 C72 C77 122.0(4) . . ?
C77 C72 N5 118.3(4) . . ?
C72 C73 C78 122.8(4) . . ?
C74 C73 C72 117.1(4) . . ?
C74 C73 C78 120.0(4) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.1(4) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 119.9(5) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.3(5) . . ?
C77 C76 H76 119.3 . . ?
C72 C77 C81 122.7(4) . . ?
C76 C77 C72 117.5(4) . . ?
C76 C77 C81 119.8(4) . . ?
C73 C78 H78 108.2 . . ?
C73 C78 C79 109.1(4) . . ?
C73 C78 C80 112.5(5) . . ?
C79 C78 H78 108.2 . . ?
C80 C78 H78 108.2 . . ?
C80 C78 C79 110.6(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81 108.4 . . ?
C77 C81 C82 110.4(4) . . ?
C77 C81 C83 112.0(4) . . ?
C82 C81 H81 108.4 . . ?
C83 C81 H81 108.4 . . ?
C83 C81 C82 109.2(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 N6 117.7(4) . . ?
C89 C84 N6 120.2(4) . . ?
C89 C84 C85 122.0(4) . . ?
C84 C85 C90 123.2(4) . . ?
C86 C85 C84 117.1(4) . . ?
C86 C85 C90 119.7(4) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.3(4) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.1(4) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 119.1 . . ?
C89 C88 C87 121.8(4) . . ?
C89 C88 H88 119.1 . . ?
C84 C89 C93 121.7(4) . . ?
C88 C89 C84 117.5(4) . . ?
C88 C89 C93 120.5(4) . . ?
C85 C90 H90 107.6 . . ?
C85 C90 C91 111.3(4) . . ?
C85 C90 C92 112.5(4) . . ?
C91 C90 H90 107.6 . . ?
C92 C90 H90 107.6 . . ?
C92 C90 C91 109.9(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93 108.4 . . ?
C89 C93 C94 109.2(4) . . ?
C89 C93 C95 114.1(4) . . ?
C94 C93 H93 108.4 . . ?
C95 C93 H93 108.4 . . ?
C95 C93 C94 108.3(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Zn3 C96 H96A 108.7 . . ?
Zn3 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C97 C96 Zn3 114.2(3) . . ?
C97 C96 H96A 108.7 . . ?
C97 C96 H96B 108.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Zn3 C98 H98A 109.0 . . ?
Zn3 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 Zn3 113.0(3) . . ?
C99 C98 H98A 109.0 . . ?
C99 C98 H98B 109.0 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C129 Zn4 C100 114.29(16) . . ?
C131 Zn4 C100 127.4(2) . . ?
C131 Zn4 C129 118.0(2) . . ?
C100 N7 C101 127.6(3) . . ?
C100 N7 C105 117.6(3) . . ?
C105 N7 C101 114.1(3) . . ?
C100 N8 C104 125.9(3) . . ?
C100 N8 C117 115.7(3) . . ?
C117 N8 C104 117.2(3) . . ?
N7 C100 Zn4 120.7(3) . . ?
N8 C100 Zn4 118.2(3) . . ?
N8 C100 N7 120.7(4) . . ?
N7 C101 H10A 108.8 . . ?
N7 C101 H10B 108.8 . . ?
H10A C101 H10B 107.6 . . ?
C102 C101 N7 114.0(4) . . ?
C102 C101 H10A 108.8 . . ?
C102 C101 H10B 108.8 . . ?
C101 C102 H10C 108.8 . . ?
C101 C102 H10D 108.8 . . ?
C101 C102 C103 113.7(4) . . ?
H10C C102 H10D 107.7 . . ?
C103 C102 H10C 108.8 . . ?
C103 C102 H10D 108.8 . . ?
C102 C103 H10E 109.3 . . ?
C102 C103 H10F 109.3 . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 C102 111.7(3) . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
N8 C104 C103 114.3(3) . . ?
N8 C104 H10G 108.7 . . ?
N8 C104 H10H 108.7 . . ?
C103 C104 H10G 108.7 . . ?
C103 C104 H10H 108.7 . . ?
H10G C104 H10H 107.6 . . ?
C106 C105 N7 118.5(4) . . ?
C110 C105 N7 118.9(4) . . ?
C110 C105 C106 122.4(4) . . ?
C105 C106 C111 123.2(4) . . ?
C107 C106 C105 116.8(4) . . ?
C107 C106 C111 119.9(4) . . ?
C106 C107 H107 119.0 . . ?
C108 C107 C106 121.9(4) . . ?
C108 C107 H107 119.0 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.8(4) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 119.4 . . ?
C108 C109 C110 121.3(4) . . ?
C110 C109 H109 119.4 . . ?
C105 C110 C109 117.7(4) . . ?
C105 C110 C114 123.1(3) . . ?
C109 C110 C114 119.2(4) . . ?
C106 C111 H111 107.3 . . ?
C106 C111 C112 110.8(4) . . ?
C106 C111 C113 113.9(4) . . ?
C112 C111 H111 107.3 . . ?
C112 C111 C113 109.9(4) . . ?
C113 C111 H111 107.3 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C110 C114 H114 107.9 . . ?
C110 C114 C115 113.2(4) . . ?
C110 C114 C116 110.5(4) . . ?
C115 C114 H114 107.9 . . ?
C116 C114 H114 107.9 . . ?
C116 C114 C115 109.4(4) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C118 C117 N8 119.3(4) . . ?
C118 C117 C122 122.7(4) . . ?
C122 C117 N8 118.0(4) . . ?
C117 C118 C119 117.9(4) . . ?
C117 C118 C123 122.7(4) . . ?
C119 C118 C123 119.1(4) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 C118 120.3(4) . . ?
C120 C119 H119 119.8 . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.1(4) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 H121 119.7 . . ?
C120 C121 C122 120.6(4) . . ?
C122 C121 H121 119.7 . . ?
C117 C122 C126 123.5(4) . . ?
C121 C122 C117 117.2(4) . . ?
C121 C122 C126 119.3(4) . . ?
C118 C123 H123 107.8 . . ?
C118 C123 C124 113.4(4) . . ?
C118 C123 C125 110.3(4) . . ?
C124 C123 H123 107.8 . . ?
C124 C123 C125 109.5(4) . . ?
C125 C123 H123 107.8 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C123 C125 H12D 109.5 . . ?
C123 C125 H12E 109.5 . . ?
C123 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C122 C126 H126 107.7 . . ?
C127 C126 C122 110.1(4) . . ?
C127 C126 H126 107.7 . . ?
C127 C126 C128 110.0(4) . . ?
C128 C126 C122 113.5(4) . . ?
C128 C126 H126 107.7 . . ?
C126 C127 H12G 109.5 . . ?
C126 C127 H12H 109.5 . . ?
C126 C127 H12I 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C126 C128 H12J 109.5 . . ?
C126 C128 H12K 109.5 . . ?
C126 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
Zn4 C129 H12M 109.2 . . ?
Zn4 C129 H12N 109.2 . . ?
H12M C129 H12N 107.9 . . ?
C130 C129 Zn4 112.3(3) . . ?
C130 C129 H12M 109.2 . . ?
C130 C129 H12N 109.2 . . ?
C129 C130 H13D 109.5 . . ?
C129 C130 H13E 109.5 . . ?
C129 C130 H13F 109.5 . . ?
H13D C130 H13E 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
Zn4 C131 H13G 108.5 . . ?
Zn4 C131 H13H 108.5 . . ?
H13G C131 H13H 107.5 . . ?
C132 C131 Zn4 115.3(4) . . ?
C132 C131 H13G 108.5 . . ?
C132 C131 H13H 108.5 . . ?
C131 C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
C131 C132 H13K 109.5 . . ?
H13I C132 H13J 109.5 . . ?
H13I C132 H13K 109.5 . . ?
H13J C132 H13K 109.5 . . ?

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 C1 N2 C5 -154.1(3) . . . . ?
Zn1 C1 N2 C18 16.2(5) . . . . ?
N1 C1 N2 C5 17.0(6) . . . . ?
N1 C1 N2 C18 -172.7(3) . . . . ?
N1 C2 C3 C4 -80.0(5) . . . . ?
N1 C6 C7 C8 176.3(4) . . . . ?
N1 C6 C7 C12 -1.5(6) . . . . ?
N1 C6 C11 C10 -178.4(4) . . . . ?
N1 C6 C11 C15 -3.0(6) . . . . ?
C1 N1 C2 C3 33.8(6) . . . . ?
C1 N1 C6 C7 111.4(4) . . . . ?
C1 N1 C6 C11 -71.6(5) . . . . ?
C1 N2 C5 C4 -77.9(5) . . . . ?
C1 N2 C18 C19 -88.1(5) . . . . ?
C1 N2 C18 C23 93.1(5) . . . . ?
N2 C18 C19 C20 177.0(3) . . . . ?
N2 C18 C19 C24 -7.5(6) . . . . ?
N2 C18 C23 C22 -177.8(4) . . . . ?
N2 C18 C23 C27 2.5(6) . . . . ?
C2 N1 C1 Zn1 -175.4(3) . . . . ?
C2 N1 C1 N2 13.6(6) . . . . ?
C2 N1 C6 C7 -78.6(5) . . . . ?
C2 N1 C6 C11 98.4(4) . . . . ?
C2 C3 C4 C5 33.3(5) . . . . ?
C3 C4 C5 N2 48.1(5) . . . . ?
C5 N2 C18 C19 83.0(5) . . . . ?
C5 N2 C18 C23 -95.8(4) . . . . ?
C6 N1 C1 Zn1 -7.2(5) . . . . ?
C6 N1 C1 N2 -178.1(3) . . . . ?
C6 N1 C2 C3 -134.8(4) . . . . ?
C6 C7 C8 C9 2.2(6) . . . . ?
C6 C7 C12 C13 -136.3(4) . . . . ?
C6 C7 C12 C14 100.7(5) . . . . ?
C6 C11 C15 C16 142.3(4) . . . . ?
C6 C11 C15 C17 -93.9(5) . . . . ?
C7 C6 C11 C10 -1.5(6) . . . . ?
C7 C6 C11 C15 173.9(4) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C8 C7 C12 C13 45.9(6) . . . . ?
C8 C7 C12 C14 -77.2(5) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C6 2.1(7) . . . . ?
C9 C10 C11 C15 -173.5(4) . . . . ?
C10 C11 C15 C16 -42.4(6) . . . . ?
C10 C11 C15 C17 81.4(5) . . . . ?
C11 C6 C7 C8 -0.6(6) . . . . ?
C11 C6 C7 C12 -178.5(4) . . . . ?
C12 C7 C8 C9 -179.8(4) . . . . ?
C18 N2 C5 C4 111.8(4) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C18 C19 C24 C25 133.0(4) . . . . ?
C18 C19 C24 C26 -104.7(4) . . . . ?
C18 C23 C27 C28 -119.6(4) . . . . ?
C18 C23 C27 C29 116.9(4) . . . . ?
C19 C18 C23 C22 3.4(6) . . . . ?
C19 C18 C23 C27 -176.3(4) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C19 C24 C25 -51.6(5) . . . . ?
C20 C19 C24 C26 70.7(5) . . . . ?
C20 C21 C22 C23 -2.4(7) . . . . ?
C21 C22 C23 C18 -0.1(6) . . . . ?
C21 C22 C23 C27 179.6(4) . . . . ?
C22 C23 C27 C28 60.7(5) . . . . ?
C22 C23 C27 C29 -62.8(5) . . . . ?
C23 C18 C19 C20 -4.2(6) . . . . ?
C23 C18 C19 C24 171.4(3) . . . . ?
C24 C19 C20 C21 -174.0(4) . . . . ?
N3 C35 C36 C37 80.2(4) . . . . ?
N3 C39 C40 C41 178.1(4) . . . . ?
N3 C39 C40 C45 2.2(6) . . . . ?
N3 C39 C44 C43 -176.4(4) . . . . ?
N3 C39 C44 C48 1.5(6) . . . . ?
N4 C51 C52 C53 -179.3(4) . . . . ?
N4 C51 C52 C57 3.5(6) . . . . ?
N4 C51 C56 C55 179.9(4) . . . . ?
N4 C51 C56 C60 -3.3(6) . . . . ?
C34 N3 C35 C36 -34.7(6) . . . . ?
C34 N3 C39 C40 72.0(5) . . . . ?
C34 N3 C39 C44 -108.9(4) . . . . ?
C34 N4 C38 C37 78.0(5) . . . . ?
C34 N4 C51 C52 89.3(4) . . . . ?
C34 N4 C51 C56 -92.5(4) . . . . ?
C35 N3 C34 Zn2 175.0(3) . . . . ?
C35 N3 C34 N4 -11.3(6) . . . . ?
C35 N3 C39 C40 -99.6(4) . . . . ?
C35 N3 C39 C44 79.5(5) . . . . ?
C35 C36 C37 C38 -34.6(5) . . . . ?
C36 C37 C38 N4 -46.8(5) . . . . ?
C38 N4 C34 Zn2 154.2(3) . . . . ?
C38 N4 C34 N3 -19.3(6) . . . . ?
C38 N4 C51 C52 -79.1(5) . . . . ?
C38 N4 C51 C56 99.1(4) . . . . ?
C39 N3 C34 Zn2 5.0(5) . . . . ?
C39 N3 C34 N4 178.7(3) . . . . ?
C39 N3 C35 C36 135.5(4) . . . . ?
C39 C40 C41 C42 -1.2(7) . . . . ?
C39 C40 C45 C46 -148.7(4) . . . . ?
C39 C40 C45 C47 89.8(5) . . . . ?
C39 C44 C48 C49 -102.2(5) . . . . ?
C39 C44 C48 C50 135.1(4) . . . . ?
C40 C39 C44 C43 2.7(6) . . . . ?
C40 C39 C44 C48 -179.4(4) . . . . ?
C40 C41 C42 C43 1.7(7) . . . . ?
C41 C40 C45 C46 35.5(6) . . . . ?
C41 C40 C45 C47 -86.0(5) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C39 -2.3(6) . . . . ?
C42 C43 C44 C48 179.8(4) . . . . ?
C43 C44 C48 C49 75.7(5) . . . . ?
C43 C44 C48 C50 -47.1(6) . . . . ?
C44 C39 C40 C41 -1.0(6) . . . . ?
C44 C39 C40 C45 -176.9(4) . . . . ?
C45 C40 C41 C42 174.8(4) . . . . ?
C51 N4 C34 Zn2 -12.9(5) . . . . ?
C51 N4 C34 N3 173.6(4) . . . . ?
C51 N4 C38 C37 -114.9(4) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C51 C52 C57 C58 -132.9(4) . . . . ?
C51 C52 C57 C59 103.8(5) . . . . ?
C51 C56 C60 C61 -109.3(5) . . . . ?
C51 C56 C60 C62 126.7(5) . . . . ?
C52 C51 C56 C55 -2.0(6) . . . . ?
C52 C51 C56 C60 174.8(4) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C53 C52 C57 C58 50.0(5) . . . . ?
C53 C52 C57 C59 -73.3(5) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
C54 C55 C56 C51 0.1(6) . . . . ?
C54 C55 C56 C60 -176.9(4) . . . . ?
C55 C56 C60 C61 67.4(5) . . . . ?
C55 C56 C60 C62 -56.6(5) . . . . ?
C56 C51 C52 C53 2.6(6) . . . . ?
C56 C51 C52 C57 -174.6(4) . . . . ?
C57 C52 C53 C54 175.9(4) . . . . ?
N5 C72 C73 C74 178.6(4) . . . . ?
N5 C72 C73 C78 2.8(6) . . . . ?
N5 C72 C77 C76 -178.1(4) . . . . ?
N5 C72 C77 C81 -0.7(6) . . . . ?
N6 C68 C69 C70 -42.7(8) . . . . ?
N6 C68 C69A C70A 69.6(19) . . . . ?
N6 C84 C85 C86 174.3(4) . . . . ?
N6 C84 C85 C90 -7.9(6) . . . . ?
N6 C84 C89 C88 -173.1(4) . . . . ?
N6 C84 C89 C93 12.9(6) . . . . ?
C67 N5 C71 C70 -32.5(8) . . . . ?
C67 N5 C71 C70A 55.4(13) . . . . ?
C67 N5 C72 C73 77.4(5) . . . . ?
C67 N5 C72 C77 -106.1(4) . . . . ?
C67 N6 C68 C69 67.5(7) . . . . ?
C67 N6 C68 C69A -26.4(14) . . . . ?
C67 N6 C84 C85 -87.3(5) . . . . ?
C67 N6 C84 C89 89.9(5) . . . . ?
C68 N6 C67 Zn3 159.9(4) . . . . ?
C68 N6 C67 N5 -11.8(7) . . . . ?
C68 N6 C84 C85 97.1(5) . . . . ?
C68 N6 C84 C89 -85.7(5) . . . . ?
C68 C69 C70 C71 -33.0(9) . . . . ?
C68 C69A C70A C71 -39(2) . . . . ?
C69 C70 C71 N5 76.3(7) . . . . ?
C69A C70A C71 N5 -29(2) . . . . ?
C71 N5 C67 Zn3 174.3(4) . . . . ?
C71 N5 C67 N6 -14.4(7) . . . . ?
C71 N5 C72 C73 -92.8(5) . . . . ?
C71 N5 C72 C77 83.7(5) . . . . ?
C72 N5 C67 Zn3 5.6(5) . . . . ?
C72 N5 C67 N6 176.9(4) . . . . ?
C72 N5 C71 C70 136.4(5) . . . . ?
C72 N5 C71 C70A -135.8(11) . . . . ?
C72 C73 C74 C75 -1.4(7) . . . . ?
C72 C73 C78 C79 94.7(6) . . . . ?
C72 C73 C78 C80 -142.2(5) . . . . ?
C72 C77 C81 C82 -101.4(5) . . . . ?
C72 C77 C81 C83 136.7(4) . . . . ?
C73 C72 C77 C76 -1.7(6) . . . . ?
C73 C72 C77 C81 175.7(4) . . . . ?
C73 C74 C75 C76 0.0(8) . . . . ?
C74 C73 C78 C79 -81.0(6) . . . . ?
C74 C73 C78 C80 42.0(6) . . . . ?
C74 C75 C76 C77 0.7(8) . . . . ?
C75 C76 C77 C72 0.2(7) . . . . ?
C75 C76 C77 C81 -177.3(5) . . . . ?
C76 C77 C81 C82 75.9(6) . . . . ?
C76 C77 C81 C83 -46.1(6) . . . . ?
C77 C72 C73 C74 2.3(7) . . . . ?
C77 C72 C73 C78 -173.6(4) . . . . ?
C78 C73 C74 C75 174.6(5) . . . . ?
C84 N6 C67 Zn3 -15.2(5) . . . . ?
C84 N6 C67 N5 173.2(4) . . . . ?
C84 N6 C68 C69 -117.5(5) . . . . ?
C84 N6 C68 C69A 148.7(12) . . . . ?
C84 C85 C86 C87 -0.7(6) . . . . ?
C84 C85 C90 C91 -111.1(4) . . . . ?
C84 C85 C90 C92 125.1(4) . . . . ?
C84 C89 C93 C94 95.3(5) . . . . ?
C84 C89 C93 C95 -143.4(4) . . . . ?
C85 C84 C89 C88 4.0(6) . . . . ?
C85 C84 C89 C93 -170.0(4) . . . . ?
C85 C86 C87 C88 3.0(7) . . . . ?
C86 C85 C90 C91 66.7(5) . . . . ?
C86 C85 C90 C92 -57.2(5) . . . . ?
C86 C87 C88 C89 -1.7(7) . . . . ?
C87 C88 C89 C84 -1.7(6) . . . . ?
C87 C88 C89 C93 172.4(4) . . . . ?
C88 C89 C93 C94 -78.6(6) . . . . ?
C88 C89 C93 C95 42.8(5) . . . . ?
C89 C84 C85 C86 -2.9(6) . . . . ?
C89 C84 C85 C90 174.9(4) . . . . ?
C90 C85 C86 C87 -178.6(4) . . . . ?
N7 C101 C102 C103 -80.0(5) . . . . ?
N7 C105 C106 C107 -175.5(4) . . . . ?
N7 C105 C106 C111 0.6(6) . . . . ?
N7 C105 C110 C109 175.3(4) . . . . ?
N7 C105 C110 C114 -4.2(6) . . . . ?
N8 C117 C118 C119 175.2(4) . . . . ?
N8 C117 C118 C123 -10.4(6) . . . . ?
N8 C117 C122 C121 -175.0(4) . . . . ?
N8 C117 C122 C126 6.1(6) . . . . ?
C100 N7 C101 C102 35.3(6) . . . . ?
C100 N7 C105 C106 -75.4(5) . . . . ?
C100 N7 C105 C110 109.3(4) . . . . ?
C100 N8 C104 C103 -75.9(5) . . . . ?
C100 N8 C117 C118 -91.6(5) . . . . ?
C100 N8 C117 C122 88.2(5) . . . . ?
C101 N7 C100 Zn4 -174.5(3) . . . . ?
C101 N7 C100 N8 13.4(6) . . . . ?
C101 N7 C105 C106 95.2(4) . . . . ?
C101 N7 C105 C110 -80.2(5) . . . . ?
C101 C102 C103 C104 32.6(5) . . . . ?
C102 C103 C104 N8 48.7(5) . . . . ?
C104 N8 C100 Zn4 -156.7(3) . . . . ?
C104 N8 C100 N7 15.7(6) . . . . ?
C104 N8 C117 C118 77.1(5) . . . . ?
C104 N8 C117 C122 -103.2(4) . . . . ?
C105 N7 C100 Zn4 -5.4(5) . . . . ?
C105 N7 C100 N8 -177.5(4) . . . . ?
C105 N7 C101 C102 -134.1(4) . . . . ?
C105 C106 C107 C108 1.8(7) . . . . ?
C105 C106 C111 C112 -91.6(5) . . . . ?
C105 C106 C111 C113 144.0(4) . . . . ?
C105 C110 C114 C115 -131.8(4) . . . . ?
C105 C110 C114 C116 105.1(5) . . . . ?
C106 C105 C110 C109 0.2(6) . . . . ?
C106 C105 C110 C114 -179.3(4) . . . . ?
C106 C107 C108 C109 -3.0(7) . . . . ?
C107 C106 C111 C112 84.4(5) . . . . ?
C107 C106 C111 C113 -40.1(6) . . . . ?
C107 C108 C109 C110 2.8(7) . . . . ?
C108 C109 C110 C105 -1.4(6) . . . . ?
C108 C109 C110 C114 178.1(4) . . . . ?
C109 C110 C114 C115 48.7(5) . . . . ?
C109 C110 C114 C116 -74.3(5) . . . . ?
C110 C105 C106 C107 -0.3(6) . . . . ?
C110 C105 C106 C111 175.7(4) . . . . ?
C111 C106 C107 C108 -174.4(4) . . . . ?
C117 N8 C100 Zn4 10.9(5) . . . . ?
C117 N8 C100 N7 -176.7(4) . . . . ?
C117 N8 C104 C103 116.7(4) . . . . ?
C117 C118 C119 C120 1.3(6) . . . . ?
C117 C118 C123 C124 135.5(4) . . . . ?
C117 C118 C123 C125 -101.3(5) . . . . ?
C117 C122 C126 C127 106.6(5) . . . . ?
C117 C122 C126 C128 -129.7(5) . . . . ?
C118 C117 C122 C121 4.8(6) . . . . ?
C118 C117 C122 C126 -174.2(4) . . . . ?
C118 C119 C120 C121 1.5(6) . . . . ?
C119 C118 C123 C124 -50.2(5) . . . . ?
C119 C118 C123 C125 73.0(5) . . . . ?
C119 C120 C121 C122 -1.3(7) . . . . ?
C120 C121 C122 C117 -1.8(6) . . . . ?
C120 C121 C122 C126 177.2(4) . . . . ?
C121 C122 C126 C127 -72.4(5) . . . . ?
C121 C122 C126 C128 51.4(6) . . . . ?
C122 C117 C118 C119 -4.6(6) . . . . ?
C122 C117 C118 C123 169.9(4) . . . . ?
C123 C118 C119 C120 -173.3(4) . . . . ?

# end Validation Reply Form
# end Validation Reply Form
# end Validation Reply Form
# end Validation Reply Form
# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_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 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.917
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.347(9)
2 0.126(5)
3 0.239(6)
4 0.288(5)

# start Validation Reply Form
_vrf_PLAT220_mg211               
;
PROBLEM: NonSolvent Resd 4 C Ueq(max)/Ueq(min) Range 6.6 Ratio
RESPONSE: The data was treated as pseudo-merohedral twin and as an inversion twin.
All attempts ti model some C-atoms (including C132) as disordered were not
successful in improving current modeland were affording NPD atoms. In turn,
RIGU restraints were applied.
;
# start Validation Reply Form
_vrf_PLAT910_mg211               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note  
RESPONSE: Reduction of beam stop mask did not yield significant improvement.
Most of those missing reflections appeared to be very strong and were
treated as overflows.
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mg309_reprocess
_database_code_depnum_ccdc_archive 'CCDC 2074218'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
3-(1,3,2-benzodioxaborole)5-bromo-N-methylindole
_chemical_formula_moiety         'C15 H11 B Br N O2'
_chemical_formula_sum            'C15 H11 B Br N O2'
_chemical_formula_weight         327.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H11 B Br N O2'
_chemical_oxdiff_usercomment     '120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.8776(6)
_cell_length_b                   4.6452(2)
_cell_length_c                   12.9310(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.246(6)
_cell_angle_gamma                90
_cell_volume                     655.53(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3593
_cell_measurement_temperature    119.99(11)
_cell_measurement_theta_max      27.5390
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7683
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.492
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  56.00   1.00   12.50    --  -15.66  20.00 153.00  101
  2  ω    -87.00  13.00   1.00   12.50    --  -15.66 -20.00 -13.00  100
  3  ω    -12.00  89.00   1.00   12.50    --   17.54  20.00 153.00  101
  4  ω    -54.00  10.00   1.00   12.50    --   17.54 -20.00 -13.00   64
  5  ω    -87.00 -40.00   1.00   12.50    --  -15.66-178.00 150.00   47
  6  ω      2.00  79.00   1.00   12.50    --   17.54  57.00-180.00   77
  7  ω     -1.00  39.00   1.00   12.50    --   17.54  77.00  90.00   40
  8  ω     -8.00  29.00   1.00   12.50    --   17.54  77.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0575972000
_diffrn_orient_matrix_UB_12      -0.0141971000
_diffrn_orient_matrix_UB_13      -0.0040251000
_diffrn_orient_matrix_UB_21      -0.0300183000
_diffrn_orient_matrix_UB_22      -0.0380266000
_diffrn_orient_matrix_UB_23      -0.0575750000
_diffrn_orient_matrix_UB_31      -0.0022089000
_diffrn_orient_matrix_UB_32      0.1471952000
_diffrn_orient_matrix_UB_33      -0.0152644000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.777
_reflns_Friedel_fraction_max     0.587
_reflns_number_gt                2480
_reflns_number_total             2641
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.0722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C13(H13), C14(H14), C6(H6), C12(H12), C15(H15)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10006(3) 0.55124(9) 0.56436(3) 0.02300(13) Uani 1 1 d . . . . .
O2 O 0.6974(3) 0.7347(7) 0.5137(2) 0.0164(6) Uani 1 1 d . . . . .
O1 O 0.5856(3) 0.7986(7) 0.6223(2) 0.0182(7) Uani 1 1 d . . . . .
N1 N 0.4014(4) 0.1189(8) 0.3194(3) 0.0162(8) Uani 1 1 d . . . . .
C1 C 0.5063(4) 0.2701(11) 0.3729(4) 0.0171(11) Uani 1 1 d . . . . .
H1 H 0.575259 0.258389 0.355782 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3185(4) 0.1904(10) 0.3663(3) 0.0143(9) Uani 1 1 d . . . . .
C4 C 0.3092(4) 0.5058(10) 0.5111(4) 0.0164(9) Uani 1 1 d . . . . .
H4 H 0.343290 0.642691 0.567406 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3757(5) -0.0858(10) 0.2279(4) 0.0196(10) Uani 1 1 d . . . . .
H9A H 0.442828 -0.088077 0.204232 0.029 Uiso 1 1 calc R U . . .
H9B H 0.302110 -0.030149 0.165874 0.029 Uiso 1 1 calc R U . . .
H9C H 0.365355 -0.274331 0.253255 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1919(4) 0.4075(9) 0.4830(4) 0.0174(10) Uani 1 1 d . . . . .
C3 C 0.3756(4) 0.3926(9) 0.4521(3) 0.0149(9) Uani 1 1 d . . . . .
C7 C 0.1997(4) 0.0927(10) 0.3386(4) 0.0175(10) Uani 1 1 d . . . . .
H7 H 0.164707 -0.042816 0.281977 0.021 Uiso 1 1 calc R U . . .
C13 C 0.9004(5) 1.2733(11) 0.7082(4) 0.0236(11) Uani 1 1 d . . . . .
H13 H 0.971766 1.379399 0.724574 0.028 Uiso 1 1 calc R U . . .
C14 C 0.8341(4) 1.3092(12) 0.7741(4) 0.0236(11) Uani 1 1 d . . . . .
H14 H 0.862442 1.437070 0.834330 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4972(4) 0.4448(10) 0.4567(4) 0.0162(9) Uani 1 1 d . . . . .
C10 C 0.6891(4) 0.9723(10) 0.6629(4) 0.0159(9) Uani 1 1 d . . . . .
C6 C 0.1353(4) 0.2037(10) 0.3979(3) 0.0182(10) Uani 1 1 d . . . . .
H6 H 0.055348 0.144390 0.381825 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7564(4) 0.9343(10) 0.5977(4) 0.0163(9) Uani 1 1 d . . . . .
C12 C 0.8632(4) 1.0820(10) 0.6178(4) 0.0216(10) Uani 1 1 d . . . . .
H12 H 0.908135 1.055901 0.573638 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7259(5) 1.1591(12) 0.7528(4) 0.0232(12) Uani 1 1 d . . . . .
H15 H 0.680816 1.183519 0.796924 0.028 Uiso 1 1 calc R U . . .
B1 B 0.5935(5) 0.6536(13) 0.5308(4) 0.0169(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C5 1.911(5) . ?
O2 C11 1.389(5) . ?
O2 B1 1.389(6) . ?
O1 C10 1.389(6) . ?
O1 B1 1.397(6) . ?
N1 C1 1.358(6) . ?
N1 C8 1.386(6) . ?
N1 C9 1.453(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(7) . ?
C8 C3 1.406(6) . ?
C8 C7 1.388(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C4 C3 1.400(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 C6 1.405(6) . ?
C3 C2 1.442(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.379(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(7) . ?
C13 C12 1.395(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(7) . ?
C2 B1 1.517(7) . ?
C10 C11 1.384(6) . ?
C10 C15 1.377(7) . ?
C6 H6 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?

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
C11 O2 B1 105.3(4) . . ?
C10 O1 B1 104.8(4) . . ?
C1 N1 C8 108.7(4) . . ?
C1 N1 C9 127.5(4) . . ?
C8 N1 C9 123.8(4) . . ?
N1 C1 H1 124.5 . . ?
N1 C1 C2 111.1(4) . . ?
C2 C1 H1 124.5 . . ?
N1 C8 C3 107.5(4) . . ?
N1 C8 C7 129.3(4) . . ?
C7 C8 C3 123.2(4) . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 Br1 118.6(3) . . ?
C4 C5 C6 123.7(4) . . ?
C6 C5 Br1 117.7(3) . . ?
C8 C3 C2 108.0(4) . . ?
C4 C3 C8 118.7(4) . . ?
C4 C3 C2 133.3(4) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 C8 117.7(4) . . ?
C6 C7 H7 121.2 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.7(5) . . ?
C12 C13 H13 119.1 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C1 C2 C3 104.8(4) . . ?
C1 C2 B1 126.4(5) . . ?
C3 C2 B1 128.8(4) . . ?
C11 C10 O1 109.5(4) . . ?
C15 C10 O1 128.6(4) . . ?
C15 C10 C11 121.9(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C10 C11 O2 109.1(4) . . ?
C12 C11 O2 128.7(4) . . ?
C12 C11 C10 122.2(4) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 C13 116.1(5) . . ?
C11 C12 H12 122.0 . . ?
C14 C15 H15 121.8 . . ?
C10 C15 C14 116.3(5) . . ?
C10 C15 H15 121.8 . . ?
O2 B1 O1 111.4(4) . . ?
O2 B1 C2 124.7(4) . . ?
O1 B1 C2 123.9(4) . . ?

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
Br1 C5 C6 C7 -179.1(3) . . . . ?
O2 C11 C12 C13 179.3(4) . . . . ?
O1 C10 C11 O2 -0.1(5) . . . . ?
O1 C10 C11 C12 179.3(4) . . . . ?
O1 C10 C15 C14 -179.4(5) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 C1 C2 B1 -177.3(4) . . . . ?
N1 C8 C3 C4 178.3(4) . . . . ?
N1 C8 C3 C2 0.1(5) . . . . ?
N1 C8 C7 C6 -178.8(4) . . . . ?
C1 N1 C8 C3 -0.2(5) . . . . ?
C1 N1 C8 C7 179.4(5) . . . . ?
C1 C2 B1 O2 10.8(8) . . . . ?
C1 C2 B1 O1 -172.2(4) . . . . ?
C8 N1 C1 C2 0.2(5) . . . . ?
C8 C3 C2 C1 0.0(5) . . . . ?
C8 C3 C2 B1 177.0(4) . . . . ?
C8 C7 C6 C5 -0.2(6) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C4 C3 C2 C1 -177.9(5) . . . . ?
C4 C3 C2 B1 -0.9(8) . . . . ?
C9 N1 C1 C2 -179.8(4) . . . . ?
C9 N1 C8 C3 179.8(4) . . . . ?
C9 N1 C8 C7 -0.6(7) . . . . ?
C5 C4 C3 C8 1.2(6) . . . . ?
C5 C4 C3 C2 179.0(4) . . . . ?
C3 C8 C7 C6 0.7(7) . . . . ?
C3 C4 C5 Br1 178.6(3) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C3 C2 B1 O2 -165.6(4) . . . . ?
C3 C2 B1 O1 11.4(8) . . . . ?
C7 C8 C3 C4 -1.3(7) . . . . ?
C7 C8 C3 C2 -179.5(4) . . . . ?
C13 C14 C15 C10 0.3(8) . . . . ?
C14 C13 C12 C11 0.6(7) . . . . ?
C10 O1 B1 O2 -0.5(5) . . . . ?
C10 O1 B1 C2 -177.9(5) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 O2 B1 O1 0.5(5) . . . . ?
C11 O2 B1 C2 177.8(5) . . . . ?
C11 C10 C15 C14 0.4(7) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C15 C10 C11 O2 -180.0(4) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
B1 O2 C11 C10 -0.2(5) . . . . ?
B1 O2 C11 C12 -179.5(5) . . . . ?
B1 O1 C10 C11 0.3(5) . . . . ?
B1 O1 C10 C15 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.924
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chlorobenzene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mi19009
_database_code_depnum_ccdc_archive 'CCDC 2074219'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-03-30 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 F6 N O4 S2, C33 H48 B N2 O2'
_chemical_formula_sum            'C35 H48 B F6 N3 O6 S2'
_chemical_formula_weight         795.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.260(5)
_cell_length_b                   12.118(3)
_cell_length_c                   19.857(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.607(5)
_cell_angle_gamma                90
_cell_volume                     4069(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3278
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.7504.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0860
0.00 0.00 -1.00 0.0490
0.00 0.00 1.00 0.0330
-1.00 0.00 0.00 0.0170
1.00 0.00 0.00 0.0070
0.00 1.00 -1.00 0.1420
-1.00 0.00 1.00 0.0280

_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.796
_diffrn_reflns_theta_max         19.796
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2694
_reflns_number_total             3681
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0076(8)
_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   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+5.4062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          
;
The data set was truncated at 1 Å resolution during integration due to rapidly rising values of R(merge) at higher angle.


*
#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.48 Ang-1

Weak data, resolution cut during integration.

#===============================================================================
088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.50 Note

Weak data, resolution cut during integration.

#===============================================================================
230_ALERT_2_C Hirshfeld Test Diff for    S2       --O6       .        6.0 s.u.
242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check
242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C13 Check
242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C29 Check
340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00893 Ang.
910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.477          7 Report

No specific action taken

#===============================================================================
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66914(9) 0.71769(12) 0.13579(8) 0.0460(5) Uani 1 1 d . . . . .
S2 S 0.82728(9) 0.66372(14) 0.18205(8) 0.0499(5) Uani 1 1 d . . . . .
F1 F 0.5854(2) 0.5489(4) 0.0600(3) 0.0916(13) Uani 1 1 d . . . . .
F2 F 0.5335(3) 0.7074(4) 0.0160(2) 0.1162(18) Uani 1 1 d . . . . .
F3 F 0.6277(3) 0.6473(4) -0.0024(2) 0.0944(14) Uani 1 1 d . . . . .
F4 F 0.8364(3) 0.7915(3) 0.2913(2) 0.0900(13) Uani 1 1 d . . . . .
F5 F 0.9488(3) 0.7281(4) 0.3080(2) 0.0977(14) Uani 1 1 d . . . . .
F6 F 0.8692(2) 0.6250(3) 0.32580(19) 0.0682(11) Uani 1 1 d . . . . .
O3 O 0.6799(3) 0.8245(3) 0.1129(3) 0.0702(13) Uani 1 1 d . . . . .
O4 O 0.6338(2) 0.7084(3) 0.1839(2) 0.0596(12) Uani 1 1 d . . . . .
O5 O 0.8367(3) 0.7565(4) 0.1436(3) 0.0787(15) Uani 1 1 d . . . . .
O6 O 0.8662(2) 0.5627(3) 0.1831(2) 0.0586(12) Uani 1 1 d . . . . .
N3 N 0.7406(2) 0.6353(3) 0.1638(2) 0.0396(12) Uani 1 1 d . . . . .
C34 C 0.6000(4) 0.6510(7) 0.0470(4) 0.070(2) Uani 1 1 d . . . . .
C35 C 0.8731(4) 0.7048(6) 0.2822(4) 0.0621(18) Uani 1 1 d . . . . .
O1 O 0.7397(2) 0.2338(3) 0.4529(2) 0.0478(11) Uani 1 1 d . . . . .
O2 O 0.8221(2) 0.1448(3) 0.4192(2) 0.0478(11) Uani 1 1 d . . . . .
N1 N 0.6943(2) 0.3927(3) 0.3159(2) 0.0304(11) Uani 1 1 d . . . . .
N2 N 0.7752(2) 0.3108(3) 0.2873(2) 0.0322(11) Uani 1 1 d . . . . .
C1 C 0.7447(3) 0.3068(4) 0.3356(3) 0.0310(13) Uani 1 1 d . . . . .
C2 C 0.6945(3) 0.4509(4) 0.2575(3) 0.0338(13) Uani 1 1 d . . . . .
H2 H 0.664458 0.515123 0.233764 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7458(3) 0.3993(4) 0.2400(3) 0.0364(14) Uani 1 1 d . . . . .
H3 H 0.759060 0.421038 0.201542 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6445(3) 0.4202(4) 0.3504(3) 0.0317(13) Uani 1 1 d . . . . .
C5 C 0.5742(3) 0.3624(4) 0.3258(3) 0.0350(14) Uani 1 1 d . . . . .
C6 C 0.5279(3) 0.3919(5) 0.3587(3) 0.0407(14) Uani 1 1 d . . . . .
H6 H 0.479553 0.354043 0.344261 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5505(3) 0.4747(5) 0.4118(3) 0.0401(15) Uani 1 1 d . . . . .
H7 H 0.517285 0.493719 0.433177 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6198(3) 0.5310(4) 0.4348(3) 0.0381(14) Uani 1 1 d . . . . .
H8 H 0.634020 0.588380 0.471669 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6699(3) 0.5046(4) 0.4043(3) 0.0350(14) Uani 1 1 d . . . . .
C10 C 0.5465(3) 0.2725(4) 0.2652(3) 0.0429(15) Uani 1 1 d . . . . .
H10 H 0.589511 0.259835 0.251517 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5310(4) 0.1637(5) 0.2935(4) 0.0576(17) Uani 1 1 d . . . . .
H11A H 0.579164 0.139602 0.339039 0.086 Uiso 1 1 calc R U . . .
H11B H 0.515484 0.107855 0.253078 0.086 Uiso 1 1 calc R U . . .
H11C H 0.488356 0.173238 0.306583 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4729(4) 0.3104(6) 0.1924(4) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.430184 0.326143 0.204533 0.126 Uiso 1 1 calc R U . . .
H12B H 0.456070 0.251954 0.153629 0.126 Uiso 1 1 calc R U . . .
H12C H 0.485355 0.377234 0.172571 0.126 Uiso 1 1 calc R U . . .
C13 C 0.7488(3) 0.5621(4) 0.4315(3) 0.0373(14) Uani 1 1 d . . . . .
H13 H 0.776372 0.528206 0.404878 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8001(4) 0.5456(6) 0.5178(3) 0.072(2) Uani 1 1 d . . . . .
H14A H 0.775162 0.581705 0.544926 0.109 Uiso 1 1 calc R U . . .
H14B H 0.852462 0.577891 0.534382 0.109 Uiso 1 1 calc R U . . .
H14C H 0.805694 0.466462 0.529551 0.109 Uiso 1 1 calc R U . . .
C15 C 0.7387(4) 0.6836(5) 0.4136(4) 0.0666(19) Uani 1 1 d . . . . .
H15A H 0.706523 0.694086 0.358124 0.100 Uiso 1 1 calc R U . . .
H15B H 0.790689 0.717640 0.431151 0.100 Uiso 1 1 calc R U . . .
H15C H 0.712296 0.718150 0.439897 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8253(3) 0.2265(4) 0.2794(3) 0.0345(14) Uani 1 1 d . . . . .
C17 C 0.9065(4) 0.2397(5) 0.3185(3) 0.0408(15) Uani 1 1 d . . . . .
C18 C 0.9498(4) 0.1567(6) 0.3072(4) 0.0527(17) Uani 1 1 d . . . . .
H18 H 1.005870 0.161819 0.332200 0.063 Uiso 1 1 calc R U . . .
C19 C 0.9136(4) 0.0677(5) 0.2608(4) 0.0492(16) Uani 1 1 d . . . . .
H19 H 0.944725 0.011776 0.254689 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8337(4) 0.0591(5) 0.2237(3) 0.0489(16) Uani 1 1 d . . . . .
H20 H 0.809969 -0.003511 0.192186 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7851(3) 0.1390(4) 0.2301(3) 0.0386(15) Uani 1 1 d . . . . .
C22 C 0.9466(3) 0.3367(5) 0.3710(3) 0.0476(16) Uani 1 1 d . . . . .
H22 H 0.904750 0.383119 0.373142 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0036(4) 0.2989(6) 0.4523(4) 0.075(2) Uani 1 1 d . . . . .
H23A H 1.047545 0.258278 0.452200 0.113 Uiso 1 1 calc R U . . .
H23B H 0.975676 0.250718 0.471057 0.113 Uiso 1 1 calc R U . . .
H23C H 1.024235 0.363379 0.485957 0.113 Uiso 1 1 calc R U . . .
C24 C 0.9893(4) 0.4074(5) 0.3385(4) 0.0594(18) Uani 1 1 d . . . . .
H24A H 1.011008 0.473291 0.370459 0.089 Uiso 1 1 calc R U . . .
H24B H 0.951813 0.429675 0.285995 0.089 Uiso 1 1 calc R U . . .
H24C H 1.032312 0.364652 0.338270 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6964(4) 0.1278(5) 0.1889(3) 0.0484(16) Uani 1 1 d . . . . .
H25 H 0.673909 0.200257 0.193122 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6704(4) 0.0413(5) 0.2279(3) 0.0634(19) Uani 1 1 d . . . . .
H26A H 0.612509 0.036935 0.201621 0.095 Uiso 1 1 calc R U . . .
H26B H 0.689598 0.061880 0.281629 0.095 Uiso 1 1 calc R U . . .
H26C H 0.692300 -0.030707 0.225459 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6629(4) 0.1025(5) 0.1042(3) 0.0533(17) Uani 1 1 d . . . . .
H27A H 0.680868 0.029379 0.098067 0.080 Uiso 1 1 calc R U . . .
H27B H 0.681114 0.158221 0.080483 0.080 Uiso 1 1 calc R U . . .
H27C H 0.604977 0.103463 0.079404 0.080 Uiso 1 1 calc R U . . .
C28 C 0.7850(4) 0.1559(5) 0.5163(3) 0.0486(16) Uani 1 1 d . . . . .
C29 C 0.8236(4) 0.0782(5) 0.4821(3) 0.0487(17) Uani 1 1 d . . . . .
C30 C 0.8440(4) 0.2230(5) 0.5829(3) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.883297 0.254049 0.570233 0.109 Uiso 1 1 calc R U . . .
H30B H 0.870490 0.175639 0.628212 0.109 Uiso 1 1 calc R U . . .
H30C H 0.816550 0.283011 0.593569 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7263(4) 0.1036(6) 0.5360(4) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.704468 0.160013 0.555937 0.107 Uiso 1 1 calc R U . . .
H31B H 0.752695 0.046512 0.574994 0.107 Uiso 1 1 calc R U . . .
H31C H 0.683415 0.070211 0.489851 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9070(4) 0.0469(6) 0.5349(4) 0.082(2) Uani 1 1 d . . . . .
H32A H 0.909699 0.005969 0.578597 0.123 Uiso 1 1 calc R U . . .
H32B H 0.939474 0.113735 0.553343 0.123 Uiso 1 1 calc R U . . .
H32C H 0.926954 0.000507 0.507439 0.123 Uiso 1 1 calc R U . . .
C33 C 0.7740(5) -0.0238(5) 0.4441(4) 0.084(2) Uani 1 1 d . . . . .
H33A H 0.792292 -0.057716 0.410547 0.126 Uiso 1 1 calc R U . . .
H33B H 0.718379 -0.002558 0.413648 0.126 Uiso 1 1 calc R U . . .
H33C H 0.779528 -0.076855 0.483618 0.126 Uiso 1 1 calc R U . . .
B1 B 0.7693(4) 0.2240(5) 0.4040(3) 0.0319(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.420(4) . ?
S1 O4 1.419(4) . ?
S1 N3 1.571(4) . ?
S1 C34 1.813(7) . ?
S2 O5 1.419(4) . ?
S2 O6 1.430(4) . ?
S2 N3 1.568(4) . ?
S2 C35 1.817(7) . ?
F1 C34 1.321(8) . ?
F2 C34 1.317(7) . ?
F3 C34 1.324(8) . ?
F4 C35 1.326(7) . ?
F5 C35 1.324(7) . ?
F6 C35 1.324(7) . ?
O1 C28 1.478(6) . ?
O1 B1 1.346(7) . ?
O2 C29 1.477(6) . ?
O2 B1 1.324(7) . ?
N1 C1 1.347(6) . ?
N1 C2 1.359(6) . ?
N1 C4 1.459(6) . ?
N2 C1 1.346(6) . ?
N2 C3 1.358(6) . ?
N2 C16 1.465(6) . ?
C1 B1 1.569(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(7) . ?
C4 C9 1.388(7) . ?
C5 C6 1.381(7) . ?
C5 C10 1.519(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(7) . ?
C9 C13 1.517(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.518(7) . ?
C10 C12 1.531(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.527(8) . ?
C13 C15 1.505(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(8) . ?
C16 C21 1.399(7) . ?
C17 C18 1.391(8) . ?
C17 C22 1.515(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.355(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(8) . ?
C21 C25 1.506(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.525(8) . ?
C22 C24 1.527(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.524(8) . ?
C25 C27 1.515(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.543(8) . ?
C28 C30 1.504(8) . ?
C28 C31 1.502(8) . ?
C29 C32 1.487(9) . ?
C29 C33 1.523(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
O3 S1 N3 117.1(3) . . ?
O3 S1 C34 104.3(3) . . ?
O4 S1 O3 118.6(3) . . ?
O4 S1 N3 109.4(2) . . ?
O4 S1 C34 104.7(3) . . ?
N3 S1 C34 99.9(3) . . ?
O5 S2 O6 119.1(3) . . ?
O5 S2 N3 116.5(3) . . ?
O5 S2 C35 104.5(3) . . ?
O6 S2 N3 107.9(2) . . ?
O6 S2 C35 104.0(3) . . ?
N3 S2 C35 102.6(3) . . ?
S2 N3 S1 126.7(3) . . ?
F1 C34 S1 110.8(5) . . ?
F1 C34 F3 108.2(6) . . ?
F2 C34 S1 108.7(5) . . ?
F2 C34 F1 109.1(7) . . ?
F2 C34 F3 108.5(6) . . ?
F3 C34 S1 111.5(5) . . ?
F4 C35 S2 110.8(5) . . ?
F5 C35 S2 110.5(5) . . ?
F5 C35 F4 109.7(6) . . ?
F6 C35 S2 111.5(5) . . ?
F6 C35 F4 106.8(6) . . ?
F6 C35 F5 107.4(6) . . ?
B1 O1 C28 106.0(4) . . ?
B1 O2 C29 106.8(4) . . ?
C1 N1 C2 110.6(4) . . ?
C1 N1 C4 125.8(4) . . ?
C2 N1 C4 123.6(4) . . ?
C1 N2 C3 110.0(4) . . ?
C1 N2 C16 125.9(4) . . ?
C3 N2 C16 123.7(4) . . ?
N1 C1 B1 128.5(5) . . ?
N2 C1 N1 105.4(4) . . ?
N2 C1 B1 125.9(5) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.5(4) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 117.5(5) . . ?
C9 C4 C5 124.5(5) . . ?
C4 C5 C10 123.6(5) . . ?
C6 C5 C4 116.4(5) . . ?
C6 C5 C10 120.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(5) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 116.1(5) . . ?
C4 C9 C13 122.5(5) . . ?
C8 C9 C13 121.4(5) . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C12 110.4(5) . . ?
C11 C10 C5 112.7(5) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.7(5) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.5 . . ?
C9 C13 C14 109.9(4) . . ?
C14 C13 H13 108.5 . . ?
C15 C13 C9 111.8(5) . . ?
C15 C13 H13 108.5 . . ?
C15 C13 C14 109.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.0(5) . . ?
C17 C16 C21 125.4(5) . . ?
C21 C16 N2 115.5(5) . . ?
C16 C17 C18 115.5(5) . . ?
C16 C17 C22 122.9(5) . . ?
C18 C17 C22 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.3(6) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C25 123.5(5) . . ?
C20 C21 C16 114.8(5) . . ?
C20 C21 C25 121.7(5) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.5(5) . . ?
C17 C22 C24 110.1(5) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 110.8(5) . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C26 110.5(5) . . ?
C21 C25 C27 113.0(5) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C27 C25 C26 110.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 103.2(4) . . ?
O1 C28 C30 107.1(5) . . ?
O1 C28 C31 106.2(5) . . ?
C30 C28 C29 113.3(5) . . ?
C31 C28 C29 116.0(5) . . ?
C31 C28 C30 110.2(5) . . ?
O2 C29 C28 102.7(4) . . ?
O2 C29 C32 108.2(5) . . ?
O2 C29 C33 105.7(5) . . ?
C32 C29 C28 115.6(5) . . ?
C32 C29 C33 110.6(6) . . ?
C33 C29 C28 113.2(5) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 B1 C1 120.7(5) . . ?
O2 B1 O1 116.4(5) . . ?
O2 B1 C1 122.8(5) . . ?

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
O3 S1 N3 S2 10.8(4) . . . . ?
O3 S1 C34 F1 179.1(5) . . . . ?
O3 S1 C34 F2 -61.0(6) . . . . ?
O3 S1 C34 F3 58.6(6) . . . . ?
O4 S1 N3 S2 -127.9(3) . . . . ?
O4 S1 C34 F1 -55.6(5) . . . . ?
O4 S1 C34 F2 64.3(6) . . . . ?
O4 S1 C34 F3 -176.1(5) . . . . ?
O5 S2 N3 S1 -26.0(5) . . . . ?
O5 S2 C35 F4 61.6(6) . . . . ?
O5 S2 C35 F5 -60.3(6) . . . . ?
O5 S2 C35 F6 -179.6(5) . . . . ?
O6 S2 N3 S1 -163.0(3) . . . . ?
O6 S2 C35 F4 -172.8(5) . . . . ?
O6 S2 C35 F5 65.3(5) . . . . ?
O6 S2 C35 F6 -54.0(5) . . . . ?
N3 S1 C34 F1 57.6(5) . . . . ?
N3 S1 C34 F2 177.5(5) . . . . ?
N3 S1 C34 F3 -62.9(5) . . . . ?
N3 S2 C35 F4 -60.5(5) . . . . ?
N3 S2 C35 F5 177.7(5) . . . . ?
N3 S2 C35 F6 58.3(5) . . . . ?
C34 S1 N3 S2 122.6(4) . . . . ?
C35 S2 N3 S1 87.6(4) . . . . ?
O1 C28 C29 O2 21.4(6) . . . . ?
O1 C28 C29 C32 139.0(5) . . . . ?
O1 C28 C29 C33 -92.0(5) . . . . ?
N1 C1 B1 O1 -0.5(8) . . . . ?
N1 C1 B1 O2 -177.3(5) . . . . ?
N1 C2 C3 N2 0.5(6) . . . . ?
N1 C4 C5 C6 -178.9(4) . . . . ?
N1 C4 C5 C10 -0.1(7) . . . . ?
N1 C4 C9 C8 178.4(4) . . . . ?
N1 C4 C9 C13 -4.2(7) . . . . ?
N2 C1 B1 O1 174.1(5) . . . . ?
N2 C1 B1 O2 -2.7(8) . . . . ?
N2 C16 C17 C18 -179.2(4) . . . . ?
N2 C16 C17 C22 1.5(7) . . . . ?
N2 C16 C21 C20 -179.5(4) . . . . ?
N2 C16 C21 C25 -1.9(7) . . . . ?
C1 N1 C2 C3 0.5(6) . . . . ?
C1 N1 C4 C5 -80.6(6) . . . . ?
C1 N1 C4 C9 100.9(6) . . . . ?
C1 N2 C3 C2 -1.4(6) . . . . ?
C1 N2 C16 C17 -96.7(6) . . . . ?
C1 N2 C16 C21 84.9(6) . . . . ?
C2 N1 C1 N2 -1.3(5) . . . . ?
C2 N1 C1 B1 174.1(5) . . . . ?
C2 N1 C4 C5 98.1(6) . . . . ?
C2 N1 C4 C9 -80.4(6) . . . . ?
C3 N2 C1 N1 1.7(5) . . . . ?
C3 N2 C1 B1 -174.0(5) . . . . ?
C3 N2 C16 C17 90.9(6) . . . . ?
C3 N2 C16 C21 -87.5(6) . . . . ?
C4 N1 C1 N2 177.5(4) . . . . ?
C4 N1 C1 B1 -7.0(8) . . . . ?
C4 N1 C2 C3 -178.4(4) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C10 C11 123.6(5) . . . . ?
C4 C5 C10 C12 -112.1(6) . . . . ?
C4 C9 C13 C14 -119.1(6) . . . . ?
C4 C9 C13 C15 119.1(6) . . . . ?
C5 C4 C9 C8 0.0(7) . . . . ?
C5 C4 C9 C13 177.5(5) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C5 C10 C11 -57.5(7) . . . . ?
C6 C5 C10 C12 66.8(7) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C7 C8 C9 C4 0.4(7) . . . . ?
C7 C8 C9 C13 -177.1(5) . . . . ?
C8 C9 C13 C14 58.2(7) . . . . ?
C8 C9 C13 C15 -63.6(6) . . . . ?
C9 C4 C5 C6 -0.6(7) . . . . ?
C9 C4 C5 C10 178.3(5) . . . . ?
C10 C5 C6 C7 -178.1(5) . . . . ?
C16 N2 C1 N1 -171.6(4) . . . . ?
C16 N2 C1 B1 12.7(8) . . . . ?
C16 N2 C3 C2 172.1(5) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C16 C17 C22 C23 121.5(6) . . . . ?
C16 C17 C22 C24 -115.1(6) . . . . ?
C16 C21 C25 C26 -103.3(6) . . . . ?
C16 C21 C25 C27 132.0(5) . . . . ?
C17 C16 C21 C20 2.1(7) . . . . ?
C17 C16 C21 C25 179.8(5) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C17 C22 C23 -57.7(7) . . . . ?
C18 C17 C22 C24 65.7(7) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C19 C20 C21 C16 -1.8(8) . . . . ?
C19 C20 C21 C25 -179.5(5) . . . . ?
C20 C21 C25 C26 74.2(6) . . . . ?
C20 C21 C25 C27 -50.5(7) . . . . ?
C21 C16 C17 C18 -1.0(8) . . . . ?
C21 C16 C17 C22 179.8(5) . . . . ?
C22 C17 C18 C19 178.7(5) . . . . ?
C28 O1 B1 O2 6.4(6) . . . . ?
C28 O1 B1 C1 -170.7(5) . . . . ?
C29 O2 B1 O1 8.4(6) . . . . ?
C29 O2 B1 C1 -174.6(5) . . . . ?
C30 C28 C29 O2 -94.0(5) . . . . ?
C30 C28 C29 C32 23.6(7) . . . . ?
C30 C28 C29 C33 152.6(5) . . . . ?
C31 C28 C29 O2 137.1(5) . . . . ?
C31 C28 C29 C32 -105.3(7) . . . . ?
C31 C28 C29 C33 23.7(7) . . . . ?
B1 O1 C28 C29 -17.4(6) . . . . ?
B1 O1 C28 C30 102.5(5) . . . . ?
B1 O1 C28 C31 -139.8(5) . . . . ?
B1 O2 C29 C28 -18.5(6) . . . . ?
B1 O2 C29 C32 -141.2(5) . . . . ?
B1 O2 C29 C33 100.4(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_submission_original_sample_id MG149
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT023_mi19009             
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.48 Ang-1
RESPONSE: Weak data cut at 1 \%A resolution.   See the _refine_special_details section of the CIF.
;
_vrf_PLAT088_mi19009             
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.52 Note  
RESPONSE:  Weak data cut at 1 \%A resolution.   See the _refine_special_details section of the CIF.
;
_vrf_THETM01_mi19009             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data cut at 1 \%A resolution.   See the _refine_special_details section of the CIF.
;
