# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_znmntp1bpdc_x
_database_code_depnum_ccdc_archive 'CCDC 2056300'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H62 Mn N4 O15 Zn3'
_chemical_formula_sum            'C76 H62 Mn N4 O15 Zn3'
_chemical_formula_weight         1522.34
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   65.1518(10)
_cell_length_b                   14.7217(2)
_cell_length_c                   24.4314(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.1980(10)
_cell_angle_gamma                90
_cell_volume                     21992.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      65.7590
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_min  0.72109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6248
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?

_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_h_min       -80
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            141873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.563
_diffrn_reflns_theta_min         3.770
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11110
_reflns_number_total             22242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         22242
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1668P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O15-Mn2 \\sim Mn2-O14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C56) = Uanis(C57) = Uanis(C59) = Uanis(C58) = Uanis(N3) = Uanis(N2) =
Uanis(C60) = Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(O13) = Uanis(O025) =
Uanis(C73) = Uanis(C72) = Uanis(C71) = Uanis(C70) = Uanis(C69) = Uanis(C68) =
Uanis(C67) = Uanis(C66) = Uanis(C65) = Uanis(C64) = Uanis(C83) = Uanis(C79) =
Uanis(C82) = Uanis(C80) = Uanis(C84) = Uanis(C78) = Uanis(C87) = Uanis(C88) =
Uanis(C86) = Uanis(C81)
Uanis(N4) = Uanis(N5)
Uanis(C57) = Uanis(C56) = Uanis(N4) = Uanis(N5)
Uanis(Mn2) = Uanis(Mn1)
Uanis(C74) = Uanis(C75) = Uanis(C77) = Uanis(C76)
Uanis(O15) = Uanis(O14)
4. Others
 Sof(N5)=Sof(C84)=Sof(C83)=Sof(H83)=Sof(C82)=Sof(H82)=Sof(C81)=Sof(H81)=
 Sof(C88)=Sof(H88)=Sof(C67)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(N2)=Sof(O13)=Sof(C60)=Sof(H60)=Sof(C73)=Sof(C63)=Sof(C65)=
 Sof(H65)=Sof(C69)=Sof(H69)=Sof(C71)=Sof(Mn1)=1-FVAR(1)
 Sof(Mn2)=Sof(O025)=Sof(C68)=Sof(H68)=Sof(C70)=Sof(C64)=Sof(H64)=Sof(N3)=
 Sof(C72)=Sof(C62)=Sof(C61)=Sof(H61)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(N4)=Sof(C78)=Sof(C66)=Sof(C80)=Sof(H80)=Sof(C79)=
 Sof(H79)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=FVAR(1)
 Fixed Sof: H55A(0.5) H55(0.5) O14(0.5) H14A(0.5) H14B(0.5) O15(0.5) H15A(0.5)
 H15B(0.5)
5.a Rotating group:
 O14(H14A,H14B), O15(H15A,H15B)
5.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58A,H58B), C59(H59A,H59B), C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C00R(H00R), C24(H24), C25(H25), C23(H23), C45(H45), C33(H33),
 C32(H32), C7(H7), C38(H38), C19(H19), C36(H36), C12(H12), C39(H39), C44(H44),
 C17(H17), C16(H16), C3(H3), C22(H22), C10(H10), C35(H35), C51(H51), C6(H6),
 C41(H41), C9(H9), C30(H30), C47(H47), C4(H4), C29(H29), C42(H42), C83(H83),
 C82(H82), C81(H81), C88(H88), C55(H55A), C55(H55), C68(H68), C64(H64),
 C61(H61), C60(H60), C65(H65), C69(H69), C80(H80), C79(H79), C86(H86), C87(H87)
5.d Fitted hexagon refined as free rotating group:
 C84(C83,C82,N1,C81,C88)
5.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C028(H02A,H02B,H02C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn2 Zn 0.23715(2) -0.20384(4) 0.31958(3) 0.03601(18) Uani 1 1 d . . . . .
Zn1 Zn 0.12071(2) 0.70751(4) 0.20549(3) 0.03652(18) Uani 1 1 d . . . . .
Zn3 Zn 0.17950(2) 1.25409(5) -0.23787(3) 0.0429(2) Uani 1 1 d . . . . .
Mn2 Mn 0.4280(2) -0.2186(9) 0.5039(4) 0.119(2) Uani 0.564(5) 1 d D . P A 1
O2 O 0.19525(6) -0.1339(2) 0.30862(16) 0.0444(9) Uani 1 1 d . . . . .
O3 O 0.16375(6) 0.6274(2) 0.21656(15) 0.0407(9) Uani 1 1 d . . . . .
O5 O 0.15651(7) 0.8342(2) 0.20190(15) 0.0428(9) Uani 1 1 d . . . . .
O4 O 0.13066(6) 0.5825(2) 0.21237(17) 0.0431(9) Uani 1 1 d . . . . .
O10 O 0.20295(6) -0.3423(2) 0.32186(16) 0.0445(9) Uani 1 1 d . . . . .
O9 O 0.23350(6) -0.2770(2) 0.38106(15) 0.0442(9) Uani 1 1 d . . . . .
O8 O 0.16084(7) 1.2563(2) -0.18207(16) 0.0429(9) Uani 1 1 d . . . . .
O6 O 0.12415(7) 0.7807(2) 0.14372(16) 0.0462(9) Uani 1 1 d . . . . .
O11 O 0.23514(7) -0.7304(3) 0.74885(18) 0.0536(10) Uani 1 1 d . . . . .
O1 O 0.22585(6) -0.0812(2) 0.29987(19) 0.0484(10) Uani 1 1 d . . . . .
O7 O 0.12510(7) 1.2259(3) -0.22325(17) 0.0485(9) Uani 1 1 d . . . . .
O12 O 0.19909(7) -0.7536(3) 0.70791(17) 0.0467(9) Uani 1 1 d . . . . .
N6 N 0.26972(7) -0.1811(3) 0.3551(2) 0.0417(10) Uani 1 1 d . . . . .
O00I O 0.40684(8) -0.1275(4) 0.4916(3) 0.0876(18) Uani 1 1 d . . . . .
C00J C 0.19627(10) 0.0187(3) 0.2780(3) 0.0456(14) Uani 1 1 d . . . . .
C15 C 0.15755(10) 0.4707(3) 0.2255(3) 0.0458(14) Uani 1 1 d . . . . .
C20 C 0.17944(10) 0.4499(3) 0.2492(2) 0.0469(14) Uani 1 1 d . . . . .
H20 H 0.1899 0.4978 0.2597 0.056 Uiso 1 1 calc R U . . .
C11 C 0.14183(10) 0.8898(4) 0.1060(2) 0.0477(14) Uani 1 1 d . . . . .
C13 C 0.14149(9) 0.8308(3) 0.1550(2) 0.0388(12) Uani 1 1 d . . . . .
C26 C 0.20632(10) -0.0729(3) 0.2956(3) 0.0477(15) Uani 1 1 d . . . . .
C14 C 0.15015(10) 0.5677(3) 0.2176(2) 0.0409(13) Uani 1 1 d . . . . .
C00R C 0.15989(11) 0.9468(4) 0.1125(3) 0.0531(15) Uani 1 1 d . . . . .
H00R H 0.1718 0.9478 0.1485 0.064 Uiso 1 1 calc R U . . .
C24 C 0.20737(11) 0.0834(3) 0.2580(3) 0.0543(16) Uani 1 1 d . . . . .
H24 H 0.2209 0.0685 0.2539 0.065 Uiso 1 1 calc R U . . .
C25 C 0.19874(10) 0.1701(4) 0.2438(3) 0.0555(16) Uani 1 1 d . . . . .
H25 H 0.2064 0.2140 0.2297 0.067 Uiso 1 1 calc R U . . .
C2 C 0.14386(10) 1.1644(4) -0.1311(2) 0.0476(14) Uani 1 1 d . . . . .
C40 C 0.21679(10) -0.7232(4) 0.7074(3) 0.0474(13) Uani 1 1 d . . . . .
C23 C 0.17621(11) 0.0402(4) 0.2812(3) 0.0574(17) Uani 1 1 d . . . . .
H23 H 0.1682 -0.0047 0.2931 0.069 Uiso 1 1 calc R U . . .
C45 C 0.27987(10) -0.1066(4) 0.3427(3) 0.0462(13) Uani 1 1 d . . . . .
H45 H 0.2711 -0.0608 0.3183 0.055 Uiso 1 1 calc R U . . .
C37 C 0.21730(10) -0.6734(4) 0.6541(2) 0.0460(13) Uani 1 1 d . . . . .
C33 C 0.23338(10) -0.3845(4) 0.4735(2) 0.0486(14) Uani 1 1 d . . . . .
H33 H 0.2438 -0.3369 0.4806 0.058 Uiso 1 1 calc R U . . .
C27 C 0.21800(9) -0.3347(3) 0.3698(2) 0.0408(12) Uani 1 1 d . . . . .
C28 C 0.21851(10) -0.3958(3) 0.4191(2) 0.0430(13) Uani 1 1 d . . . . .
C31 C 0.21884(11) -0.5128(4) 0.5089(3) 0.0532(15) Uani 1 1 d . . . . .
C34 C 0.21833(11) -0.5727(4) 0.5585(2) 0.0500(15) Uani 1 1 d . . . . .
C32 C 0.23355(11) -0.4411(4) 0.5189(3) 0.0527(16) Uani 1 1 d . . . . .
H32 H 0.2437 -0.4310 0.5570 0.063 Uiso 1 1 calc R U . . .
C7 C 0.16328(11) 1.1364(4) -0.0896(3) 0.0551(15) Uani 1 1 d . . . . .
H7 H 0.1768 1.1536 -0.0935 0.066 Uiso 1 1 calc R U . . .
C1 C 0.14370(10) 1.2199(4) -0.1830(3) 0.0460(13) Uani 1 1 d . . . . .
C38 C 0.19819(11) -0.6573(4) 0.6082(3) 0.0532(15) Uani 1 1 d . . . . .
H38 H 0.1847 -0.6812 0.6090 0.064 Uiso 1 1 calc R U . . .
C19 C 0.18663(11) 0.3611(4) 0.2582(3) 0.0510(15) Uani 1 1 d . . . . .
H19 H 0.2018 0.3479 0.2753 0.061 Uiso 1 1 calc R U . . .
C36 C 0.23699(10) -0.6436(4) 0.6513(3) 0.0529(15) Uani 1 1 d . . . . .
H36 H 0.2502 -0.6582 0.6818 0.063 Uiso 1 1 calc R U . . .
C12 C 0.16048(11) 1.0018(4) 0.0666(3) 0.0559(16) Uani 1 1 d . . . . .
H12 H 0.1727 1.0403 0.0719 0.067 Uiso 1 1 calc R U . . .
C43 C 0.31518(10) -0.1612(4) 0.3980(3) 0.0542(15) Uani 1 1 d . . . . .
C39 C 0.19854(11) -0.6063(4) 0.5607(3) 0.0541(15) Uani 1 1 d . . . . .
H39 H 0.1853 -0.5941 0.5296 0.065 Uiso 1 1 calc R U . . .
C44 C 0.30143(10) -0.0954(4) 0.3633(3) 0.0505(14) Uani 1 1 d . . . . .
H44 H 0.3076 -0.0414 0.3542 0.061 Uiso 1 1 calc R U . . .
C17 C 0.14924(11) 0.3102(4) 0.2168(3) 0.0594(18) Uani 1 1 d . . . . .
H17 H 0.1388 0.2625 0.2046 0.071 Uiso 1 1 calc R U . . .
C16 C 0.14206(10) 0.4013(3) 0.2092(3) 0.0522(15) Uani 1 1 d . . . . .
H16 H 0.1269 0.4151 0.1932 0.063 Uiso 1 1 calc R U . . .
C50 C 0.37241(11) -0.0542(5) 0.4571(3) 0.0592(17) Uani 1 1 d . . . . .
C18 C 0.17100(11) 0.2895(3) 0.2415(3) 0.0528(15) Uani 1 1 d . . . . .
C3 C 0.12417(11) 1.1395(4) -0.1250(3) 0.0572(16) Uani 1 1 d . . . . .
H3 H 0.1107 1.1581 -0.1534 0.069 Uiso 1 1 calc R U . . .
C22 C 0.16746(11) 0.1277(4) 0.2670(3) 0.0593(17) Uani 1 1 d . . . . .
H22 H 0.1535 0.1417 0.2691 0.071 Uiso 1 1 calc R U . . .
C10 C 0.12491(12) 0.8872(5) 0.0519(3) 0.0621(18) Uani 1 1 d . . . . .
H10 H 0.1129 0.8476 0.0463 0.074 Uiso 1 1 calc R U . . .
C21 C 0.17911(10) 0.1930(3) 0.2502(3) 0.0522(15) Uani 1 1 d . . . . .
C35 C 0.23761(11) -0.5927(4) 0.6044(3) 0.0563(16) Uani 1 1 d . . . . .
H35 H 0.2512 -0.5712 0.6034 0.068 Uiso 1 1 calc R U . . .
C51 C 0.34990(11) -0.0680(5) 0.4333(3) 0.0635(18) Uani 1 1 d . . . . .
H51 H 0.3409 -0.0155 0.4257 0.076 Uiso 1 1 calc R U . . .
C49 C 0.38550(12) -0.1364(5) 0.4674(4) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.14357(11) 1.0014(4) 0.0136(3) 0.0562(16) Uani 1 1 d . . . . .
C5 C 0.14372(11) 1.0576(4) -0.0355(3) 0.0549(16) Uani 1 1 d . . . . .
C46 C 0.33927(11) -0.1529(5) 0.4194(3) 0.0596(17) Uani 1 1 d . . . . .
C6 C 0.16343(11) 1.0834(4) -0.0422(3) 0.0558(16) Uani 1 1 d . . . . .
H6 H 0.1770 1.0646 -0.0143 0.067 Uiso 1 1 calc R U . . .
C52 C 0.38264(11) 0.0403(5) 0.4719(3) 0.0653(19) Uani 1 1 d . . . . .
C41 C 0.28277(10) -0.2439(4) 0.3904(3) 0.0545(15) Uani 1 1 d . . . . .
H41 H 0.2762 -0.2959 0.4005 0.065 Uiso 1 1 calc R U . . .
C54 C 0.36516(12) 0.1146(5) 0.4542(3) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.3721 0.1740 0.4661 0.112 Uiso 1 1 calc R U . . .
H54B H 0.3544 0.1038 0.4732 0.112 Uiso 1 1 calc R U . . .
H54C H 0.3578 0.1137 0.4117 0.112 Uiso 1 1 calc R U . . .
C48 C 0.37500(12) -0.2239(5) 0.4507(4) 0.070(2) Uani 1 1 d . . . . .
C9 C 0.12556(12) 0.9419(5) 0.0065(3) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.1139 0.9398 -0.0298 0.080 Uiso 1 1 calc R U . . .
C30 C 0.20402(13) -0.5252(5) 0.4533(3) 0.069(2) Uani 1 1 d . . . . .
H30 H 0.1939 -0.5742 0.4457 0.082 Uiso 1 1 calc R U . . .
C47 C 0.35261(11) -0.2276(5) 0.4281(3) 0.068(2) Uani 1 1 d . . . . .
H47 H 0.3459 -0.2855 0.4178 0.082 Uiso 1 1 calc R U . . .
C4 C 0.12399(12) 1.0873(5) -0.0773(3) 0.0628(18) Uani 1 1 d . . . . .
H4 H 0.1105 1.0719 -0.0731 0.075 Uiso 1 1 calc R U . . .
C29 C 0.20369(12) -0.4675(4) 0.4085(3) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.1934 -0.4767 0.3705 0.079 Uiso 1 1 calc R U . . .
C42 C 0.30487(10) -0.2361(4) 0.4122(3) 0.0575(16) Uani 1 1 d . . . . .
H42 H 0.3134 -0.2820 0.4372 0.069 Uiso 1 1 calc R U . . .
N5 N 0.4086(13) -0.315(4) 0.472(4) 0.099(10) Uani 0.436(5) 1 d . . P A 2
O025 O 0.45139(17) -0.1269(8) 0.5226(6) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C53 C 0.39839(12) 0.0579(6) 0.4386(4) 0.078(2) Uani 1 1 d . . . . .
H53A H 0.3904 0.0538 0.3966 0.117 Uiso 1 1 calc R U . . .
H53B H 0.4101 0.0123 0.4498 0.117 Uiso 1 1 calc R U . . .
H53C H 0.4048 0.1186 0.4482 0.117 Uiso 1 1 calc R U . . .
C028 C 0.39470(13) 0.0480(6) 0.5381(3) 0.079(2) Uani 1 1 d . . . . .
H02A H 0.4027 0.1056 0.5468 0.118 Uiso 1 1 calc R U . . .
H02B H 0.4050 -0.0026 0.5512 0.118 Uiso 1 1 calc R U . . .
H02C H 0.3841 0.0458 0.5583 0.118 Uiso 1 1 calc R U . . .
C84 C 0.54367(9) -0.1559(9) 0.6516(7) 0.0969(15) Uani 0.436(5) 1 d G . P A 2
C83 C 0.55257(12) -0.2378(8) 0.6771(7) 0.0969(15) Uani 0.436(5) 1 d G . P A 2
H83 H 0.5435 -0.2822 0.6856 0.116 Uiso 0.436(5) 1 calc R U P A 2
C82 C 0.57475(13) -0.2549(5) 0.6903(5) 0.0969(15) Uani 0.436(5) 1 d G . P A 2
H82 H 0.5808 -0.3109 0.7078 0.116 Uiso 0.436(5) 1 calc R U P A 2
N1 N 0.58801(7) -0.1899(4) 0.6780(3) 0.0639(16) Uani 1 1 d G . . . .
C81 C 0.57911(13) -0.1080(5) 0.6524(5) 0.0969(15) Uani 0.436(5) 1 d G . P A 2
H81 H 0.5882 -0.0636 0.6439 0.116 Uiso 0.436(5) 1 calc R U P A 2
C88 C 0.55693(14) -0.0910(7) 0.6392(7) 0.0969(15) Uani 0.436(5) 1 d G . P A 2
H88 H 0.5508 -0.0350 0.6217 0.116 Uiso 0.436(5) 1 calc R U P A 2
C55 C 0.38749(13) -0.3047(6) 0.4545(4) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.3792 -0.3588 0.4426 0.107 Uiso 0.5 1 calc R U P A 2
H55 H 0.3799 -0.3580 0.4366 0.107 Uiso 0.5 1 calc R U P A 1
C67 C 0.5177(5) -0.152(2) 0.6206(17) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
C68 C 0.5080(3) -0.0774(17) 0.5956(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H68 H 0.5172 -0.0255 0.6047 0.116 Uiso 0.564(5) 1 calc R U P A 1
C70 C 0.4859(3) -0.0612(16) 0.5719(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C64 C 0.5050(3) -0.2405(13) 0.5788(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H64 H 0.5111 -0.2985 0.5766 0.116 Uiso 0.564(5) 1 calc R U P A 1
N3 N 0.44981(19) -0.3108(9) 0.5066(8) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C72 C 0.4724(3) -0.1390(13) 0.5475(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C56 C 0.4185(6) -0.399(2) 0.4599(17) 0.099(10) Uani 0.436(5) 1 d . . P A 2
H56A H 0.4251 -0.3913 0.4293 0.119 Uiso 0.436(5) 1 calc R U P A 2
H56B H 0.4082 -0.4509 0.4502 0.119 Uiso 0.436(5) 1 calc R U P A 2
C62 C 0.4829(3) -0.2267(13) 0.5536(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C61 C 0.4702(2) -0.3024(11) 0.5213(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H61 H 0.4779 -0.3496 0.5103 0.116 Uiso 0.564(5) 1 calc R U P A 1
C58 C 0.4396(3) -0.4071(14) 0.5359(11) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
H58A H 0.4325 -0.4251 0.5642 0.116 Uiso 0.436(5) 1 calc R U P A 2
H58B H 0.4508 -0.4531 0.5369 0.116 Uiso 0.436(5) 1 calc R U P A 2
N2 N 0.4496(3) -0.3188(12) 0.5508(10) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
O13 O 0.4514(2) -0.1306(11) 0.5570(8) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
C60 C 0.4711(3) -0.3100(15) 0.5710(12) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
H60 H 0.4797 -0.3635 0.5756 0.116 Uiso 0.436(5) 1 calc R U P A 2
C73 C 0.4731(4) -0.1384(17) 0.5782(12) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
C63 C 0.4825(3) -0.2237(17) 0.5865(12) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
C59 C 0.4381(2) -0.3895(11) 0.4701(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H59A H 0.4331 -0.3744 0.4281 0.116 Uiso 0.564(5) 1 calc R U P A 1
H59B H 0.4476 -0.4438 0.4774 0.116 Uiso 0.564(5) 1 calc R U P A 1
C57 C 0.4190(5) -0.4052(17) 0.4897(12) 0.099(10) Uani 0.564(5) 1 d . . P A 1
H57A H 0.4239 -0.4227 0.5313 0.119 Uiso 0.564(5) 1 calc R U P A 1
H57B H 0.4092 -0.4530 0.4660 0.119 Uiso 0.564(5) 1 calc R U P A 1
C65 C 0.5051(3) -0.2259(17) 0.6085(11) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
H65 H 0.5121 -0.2835 0.6155 0.116 Uiso 0.436(5) 1 calc R U P A 2
N4 N 0.4074(10) -0.310(3) 0.479(3) 0.099(10) Uani 0.564(5) 1 d . . P A 1
C69 C 0.5079(4) -0.075(2) 0.6168(12) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
H69 H 0.5166 -0.0217 0.6296 0.116 Uiso 0.436(5) 1 calc R U P A 2
C71 C 0.4858(4) -0.065(2) 0.5954(12) 0.0969(15) Uani 0.436(5) 1 d . . P A 2
C78 C 0.5413(2) -0.1767(11) 0.6307(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C66 C 0.5190(4) -0.1670(16) 0.6085(13) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
C80 C 0.5748(2) -0.2431(11) 0.6288(8) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H80 H 0.5819 -0.2826 0.6103 0.116 Uiso 0.564(5) 1 calc R U P A 1
C79 C 0.5531(2) -0.2391(11) 0.6085(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H79 H 0.5453 -0.2792 0.5780 0.116 Uiso 0.564(5) 1 calc R U P A 1
C86 C 0.5780(2) -0.1248(11) 0.6870(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H86 H 0.5865 -0.0792 0.7123 0.116 Uiso 0.564(5) 1 calc R U P A 1
C87 C 0.5557(2) -0.1102(12) 0.6644(9) 0.0969(15) Uani 0.564(5) 1 d . . P A 1
H87 H 0.5500 -0.0540 0.6717 0.116 Uiso 0.564(5) 1 calc R U P A 1
Mn1 Mn 0.4302(3) -0.2067(12) 0.5241(7) 0.119(2) Uani 0.436(5) 1 d . . P A 2
C74 C 0.4756(2) 0.0338(11) 0.5753(11) 0.214(5) Uani 1 1 d . . . . .
C75 C 0.4628(2) 0.0540(10) 0.5158(9) 0.214(5) Uani 1 1 d . . . . .
H75A H 0.4723 0.0777 0.4956 0.322 Uiso 1 1 calc R U . . .
H75B H 0.4517 0.0996 0.5148 0.322 Uiso 1 1 calc R U . . .
H75C H 0.4556 -0.0015 0.4963 0.322 Uiso 1 1 calc R U . . .
C77 C 0.4597(2) 0.0347(10) 0.6132(9) 0.214(5) Uani 1 1 d . . . . .
H77A H 0.4467 -0.0023 0.5937 0.322 Uiso 1 1 calc R U . . .
H77B H 0.4552 0.0972 0.6170 0.322 Uiso 1 1 calc R U . . .
H77C H 0.4675 0.0097 0.6520 0.322 Uiso 1 1 calc R U . . .
C76 C 0.4941(2) 0.1064(9) 0.6002(9) 0.214(5) Uani 1 1 d . . . . .
H76A H 0.4888 0.1658 0.5829 0.322 Uiso 1 1 calc R U . . .
H76B H 0.5070 0.0888 0.5906 0.322 Uiso 1 1 calc R U . . .
H76C H 0.4981 0.1099 0.6426 0.322 Uiso 1 1 calc R U . . .
O14 O 0.4262(3) -0.2367(9) 0.5990(7) 0.138(4) Uani 0.5 1 d D . P A 1
H14A H 0.4367 -0.2372 0.6330 0.207 Uiso 0.5 1 d R U P A 1
H14B H 0.4143 -0.2438 0.6070 0.207 Uiso 0.5 1 d R U P A 1
O15 O 0.4272(3) -0.1907(9) 0.4074(7) 0.138(4) Uani 0.5 1 d D . P A 1
H15A H 0.4327 -0.1418 0.3941 0.207 Uiso 0.5 1 d R U P A 1
H15B H 0.4213 -0.2263 0.3753 0.207 Uiso 0.5 1 d R U P A 1


_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
Zn2 O9 1.929(4) . ?
Zn2 O11 1.945(4) 6_545 ?
Zn2 O1 1.947(3) . ?
Zn2 N6 2.024(5) . ?
Zn1 O4 1.939(3) . ?
Zn1 O6 1.930(4) . ?
Zn1 O7 1.931(4) 6_576 ?
Zn1 N1 2.017(6) 8_455 ?
Zn3 O2 2.161(3) 6_565 ?
Zn3 O3 2.133(3) 6_575 ?
Zn3 O5 2.140(3) 6_575 ?
Zn3 O10 2.147(3) 6_565 ?
Zn3 O8 2.117(4) . ?
Zn3 O12 2.136(4) 1_574 ?
Mn2 O00I 1.871(16) . ?
Mn2 O025 1.968(16) . ?
Mn2 N3 1.95(2) . ?
Mn2 N4 1.85(6) . ?
Mn2 O14 2.383(15) . ?
Mn2 O15 2.377(15) . ?
O2 Zn3 2.161(3) 6_566 ?
O2 C26 1.260(7) . ?
O3 Zn3 2.133(3) 6_576 ?
O3 C14 1.254(6) . ?
O5 Zn3 2.139(3) 6_576 ?
O5 C13 1.225(6) . ?
O4 C14 1.251(7) . ?
O10 Zn3 2.147(3) 6_566 ?
O10 C27 1.246(6) . ?
O9 C27 1.275(6) . ?
O8 C1 1.232(7) . ?
O6 C13 1.296(7) . ?
O11 Zn2 1.945(4) 6_546 ?
O11 C40 1.277(7) . ?
O1 C26 1.246(7) . ?
O7 Zn1 1.931(4) 6_575 ?
O7 C1 1.273(7) . ?
O12 Zn3 2.137(4) 1_536 ?
O12 C40 1.241(7) . ?
N6 C45 1.367(7) . ?
N6 C41 1.347(7) . ?
O00I C49 1.316(8) . ?
O00I Mn1 1.86(2) . ?
C00J C26 1.495(7) . ?
C00J C24 1.384(8) . ?
C00J C23 1.372(9) . ?
C15 C20 1.376(8) . ?
C15 C14 1.499(7) . ?
C15 C16 1.394(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(7) . ?
C11 C13 1.485(7) . ?
C11 C00R 1.408(8) . ?
C11 C10 1.398(8) . ?
C00R H00R 0.9500 . ?
C00R C12 1.395(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9500 . ?
C25 C21 1.382(9) . ?
C2 C7 1.383(8) . ?
C2 C1 1.504(8) . ?
C2 C3 1.391(9) . ?
C40 C37 1.504(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.403(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.329(8) . ?
C37 C38 1.380(8) . ?
C37 C36 1.380(8) . ?
C33 H33 0.9500 . ?
C33 C28 1.359(8) . ?
C33 C32 1.385(8) . ?
C27 C28 1.494(7) . ?
C28 C29 1.394(8) . ?
C31 C34 1.507(8) . ?
C31 C32 1.389(8) . ?
C31 C30 1.381(8) . ?
C34 C39 1.400(9) . ?
C34 C35 1.397(9) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.394(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.424(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(8) . ?
C12 H12 0.9500 . ?
C12 C8 1.381(8) . ?
C43 C44 1.391(8) . ?
C43 C46 1.478(9) . ?
C43 C42 1.396(9) . ?
C39 H39 0.9500 . ?
C44 H44 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.412(7) . ?
C17 C18 1.370(9) . ?
C16 H16 0.9500 . ?
C50 C51 1.393(9) . ?
C50 C49 1.450(10) . ?
C50 C52 1.532(9) . ?
C18 C21 1.505(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(9) . ?
C35 H35 0.9500 . ?
C51 H51 0.9500 . ?
C51 C46 1.413(9) . ?
C49 C48 1.449(10) . ?
C8 C5 1.460(8) . ?
C8 C9 1.426(9) . ?
C5 C6 1.402(9) . ?
C5 C4 1.407(9) . ?
C46 C47 1.372(10) . ?
C6 H6 0.9500 . ?
C52 C54 1.530(10) . ?
C52 C53 1.536(10) . ?
C52 C028 1.538(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.356(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C48 C47 1.371(9) . ?
C48 C55 1.426(11) . ?
C9 H9 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.379(8) . ?
C47 H47 0.9500 . ?
C4 H4 0.9500 . ?
C29 H29 0.9500 . ?
C42 H42 0.9500 . ?
N5 C55 1.30(8) . ?
N5 C56 1.47(4) . ?
N5 Mn1 2.22(7) . ?
O025 C72 1.307(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C84 C83 1.3900 . ?
C84 C88 1.3900 . ?
C84 C67 1.60(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 N1 1.3900 . ?
N1 Zn1 2.017(4) 8_556 ?
N1 C81 1.3900 . ?
N1 C80 1.442(17) . ?
N1 C86 1.222(16) . ?
C81 H81 0.9500 . ?
C81 C88 1.3900 . ?
C88 H88 0.9500 . ?
C55 H55A 0.9500 . ?
C55 H55 0.9500 . ?
C55 N4 1.23(6) . ?
C67 C65 1.34(4) . ?
C67 C69 1.29(4) . ?
C68 H68 0.9500 . ?
C68 C70 1.37(3) . ?
C68 C66 1.48(3) . ?
C70 C72 1.44(3) . ?
C70 C74 1.56(3) . ?
C64 H64 0.9500 . ?
C64 C62 1.37(2) . ?
C64 C66 1.44(3) . ?
N3 C61 1.256(18) . ?
N3 C59 1.50(2) . ?
C72 C62 1.44(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C58 1.90(4) . ?
C62 C61 1.45(2) . ?
C61 H61 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 N2 1.44(3) . ?
N2 C60 1.32(2) . ?
N2 Mn1 2.04(3) . ?
O13 C73 1.33(2) . ?
O13 Mn1 1.743(19) . ?
C60 H60 0.9500 . ?
C60 C63 1.45(3) . ?
C73 C63 1.38(3) . ?
C73 C71 1.34(4) . ?
C63 C65 1.38(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C57 1.49(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 N4 1.57(4) . ?
C65 H65 0.9500 . ?
C69 H69 0.9500 . ?
C69 C71 1.36(3) . ?
C71 C74 1.60(3) . ?
C78 C66 1.37(3) . ?
C78 C79 1.42(2) . ?
C78 C87 1.41(2) . ?
C80 H80 0.9500 . ?
C80 C79 1.326(19) . ?
C79 H79 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.380(18) . ?
C87 H87 0.9500 . ?
C74 C75 1.44(3) . ?
C74 C77 1.61(2) . ?
C74 C76 1.566(18) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O14 H14A 0.8722 . ?
O14 H14B 0.8706 . ?
O15 H15A 0.9095 . ?
O15 H15B 0.9102 . ?

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
O9 Zn2 O11 115.15(17) . 6_545 ?
O9 Zn2 O1 124.95(18) . . ?
O9 Zn2 N6 98.70(17) . . ?
O11 Zn2 O1 109.78(18) 6_545 . ?
O11 Zn2 N6 101.69(19) 6_545 . ?
O1 Zn2 N6 101.75(17) . . ?
O4 Zn1 N1 101(5) . 8_455 ?
O6 Zn1 O4 118.19(17) . . ?
O6 Zn1 O7 113.62(17) . 6_576 ?
O6 Zn1 N1 102(6) . 8_455 ?
O7 Zn1 O4 117.53(17) 6_576 . ?
O7 Zn1 N1 100(6) 6_576 8_455 ?
O3 Zn3 O2 179.53(17) 6_575 6_565 ?
O3 Zn3 O5 92.40(14) 6_575 6_575 ?
O3 Zn3 O10 87.77(14) 6_575 6_565 ?
O3 Zn3 O12 90.14(15) 6_575 1_574 ?
O5 Zn3 O2 87.51(14) 6_575 6_565 ?
O5 Zn3 O10 179.06(16) 6_575 6_565 ?
O10 Zn3 O2 92.33(14) 6_565 6_565 ?
O8 Zn3 O2 87.02(15) . 6_565 ?
O8 Zn3 O3 92.52(15) . 6_575 ?
O8 Zn3 O5 91.76(15) . 6_575 ?
O8 Zn3 O10 89.15(15) . 6_565 ?
O8 Zn3 O12 177.33(15) . 1_574 ?
O12 Zn3 O2 90.31(16) 1_574 6_565 ?
O12 Zn3 O5 88.14(15) 1_574 6_575 ?
O12 Zn3 O10 90.94(16) 1_574 6_565 ?
O00I Mn2 O025 90.8(6) . . ?
O00I Mn2 N3 172.7(9) . . ?
O00I Mn2 O14 87.4(7) . . ?
O00I Mn2 O15 87.4(7) . . ?
O025 Mn2 O14 98.3(6) . . ?
O025 Mn2 O15 82.0(7) . . ?
N3 Mn2 O025 88.4(7) . . ?
N3 Mn2 O14 99.8(9) . . ?
N3 Mn2 O15 85.3(8) . . ?
N4 Mn2 O00I 93.2(15) . . ?
N4 Mn2 O025 173(2) . . ?
N4 Mn2 N3 86.8(15) . . ?
N4 Mn2 O14 88(3) . . ?
N4 Mn2 O15 92(3) . . ?
O15 Mn2 O14 174.8(9) . . ?
C26 O2 Zn3 131.3(4) . 6_566 ?
C14 O3 Zn3 141.1(4) . 6_576 ?
C13 O5 Zn3 139.6(3) . 6_576 ?
C14 O4 Zn1 118.1(3) . . ?
C27 O10 Zn3 136.8(3) . 6_566 ?
C27 O9 Zn2 120.4(3) . . ?
C1 O8 Zn3 134.5(4) . . ?
C13 O6 Zn1 118.7(3) . . ?
C40 O11 Zn2 120.2(4) . 6_546 ?
C26 O1 Zn2 113.6(3) . . ?
C1 O7 Zn1 122.5(4) . 6_575 ?
C40 O12 Zn3 138.0(4) . 1_536 ?
C45 N6 Zn2 123.6(4) . . ?
C41 N6 Zn2 119.8(4) . . ?
C41 N6 C45 116.5(5) . . ?
C49 O00I Mn2 127.4(6) . . ?
C49 O00I Mn1 135.3(7) . . ?
C24 C00J C26 119.4(6) . . ?
C23 C00J C26 121.6(5) . . ?
C23 C00J C24 119.0(5) . . ?
C20 C15 C14 120.4(5) . . ?
C20 C15 C16 120.0(5) . . ?
C16 C15 C14 119.5(6) . . ?
C15 C20 H20 119.2 . . ?
C15 C20 C19 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C00R C11 C13 120.1(5) . . ?
C10 C11 C13 121.3(6) . . ?
C10 C11 C00R 118.6(6) . . ?
O5 C13 O6 125.3(5) . . ?
O5 C13 C11 120.0(5) . . ?
O6 C13 C11 114.6(5) . . ?
O2 C26 C00J 118.9(6) . . ?
O1 C26 O2 124.5(5) . . ?
O1 C26 C00J 116.5(5) . . ?
O3 C14 C15 118.2(5) . . ?
O4 C14 O3 125.2(5) . . ?
O4 C14 C15 116.7(5) . . ?
C11 C00R H00R 119.7 . . ?
C12 C00R C11 120.6(6) . . ?
C12 C00R H00R 119.7 . . ?
C00J C24 H24 119.9 . . ?
C00J C24 C25 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C21 C25 C24 120.4(6) . . ?
C21 C25 H25 119.8 . . ?
C7 C2 C1 121.2(6) . . ?
C7 C2 C3 119.2(6) . . ?
C3 C2 C1 119.7(5) . . ?
O11 C40 C37 115.6(5) . . ?
O12 C40 O11 125.5(6) . . ?
O12 C40 C37 118.9(5) . . ?
C00J C23 H23 119.6 . . ?
C00J C23 C22 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
N6 C45 H45 118.5 . . ?
C44 C45 N6 123.0(5) . . ?
C44 C45 H45 118.5 . . ?
C38 C37 C40 120.3(5) . . ?
C38 C37 C36 119.8(6) . . ?
C36 C37 C40 119.8(5) . . ?
C28 C33 H33 119.5 . . ?
C28 C33 C32 121.1(5) . . ?
C32 C33 H33 119.5 . . ?
O10 C27 O9 124.8(5) . . ?
O10 C27 C28 119.7(5) . . ?
O9 C27 C28 115.5(5) . . ?
C33 C28 C27 121.7(5) . . ?
C33 C28 C29 119.2(5) . . ?
C29 C28 C27 119.0(5) . . ?
C32 C31 C34 120.5(5) . . ?
C30 C31 C34 120.7(5) . . ?
C30 C31 C32 118.7(5) . . ?
C39 C34 C31 121.0(6) . . ?
C35 C34 C31 120.4(6) . . ?
C35 C34 C39 118.5(5) . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 119.9 . . ?
C2 C7 H7 119.4 . . ?
C2 C7 C6 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
O8 C1 O7 126.7(5) . . ?
O8 C1 C2 118.6(5) . . ?
O7 C1 C2 114.7(5) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.1(6) . . ?
C18 C19 H19 120.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(6) . . ?
C35 C36 H36 119.7 . . ?
C00R C12 H12 119.4 . . ?
C8 C12 C00R 121.2(6) . . ?
C8 C12 H12 119.4 . . ?
C44 C43 C46 122.7(6) . . ?
C44 C43 C42 116.0(6) . . ?
C42 C43 C46 121.4(6) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.4(6) . . ?
C38 C39 H39 119.8 . . ?
C45 C44 C43 121.2(6) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C51 C50 C49 115.0(6) . . ?
C51 C50 C52 122.7(6) . . ?
C49 C50 C52 122.3(6) . . ?
C19 C18 C21 118.5(6) . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C21 122.1(5) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(6) . . ?
C21 C22 H22 120.1 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C25 C21 C18 120.5(5) . . ?
C22 C21 C25 119.5(5) . . ?
C22 C21 C18 120.0(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C50 C51 H51 117.0 . . ?
C50 C51 C46 125.9(7) . . ?
C46 C51 H51 117.0 . . ?
O00I C49 C50 117.6(6) . . ?
O00I C49 C48 122.4(7) . . ?
C48 C49 C50 120.0(6) . . ?
C12 C8 C5 122.6(6) . . ?
C12 C8 C9 118.2(6) . . ?
C9 C8 C5 119.1(6) . . ?
C6 C5 C8 121.0(6) . . ?
C6 C5 C4 118.4(5) . . ?
C4 C5 C8 120.6(6) . . ?
C51 C46 C43 122.0(6) . . ?
C47 C46 C43 121.8(6) . . ?
C47 C46 C51 116.1(6) . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.8 . . ?
C50 C52 C53 110.1(7) . . ?
C50 C52 C028 109.7(6) . . ?
C54 C52 C50 111.3(6) . . ?
C54 C52 C53 107.3(6) . . ?
C54 C52 C028 107.8(7) . . ?
C53 C52 C028 110.6(6) . . ?
N6 C41 H41 118.6 . . ?
N6 C41 C42 122.9(6) . . ?
C42 C41 H41 118.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C48 C49 118.8(7) . . ?
C47 C48 C55 119.8(8) . . ?
C55 C48 C49 121.3(7) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.9(6) . . ?
C29 C30 H30 119.6 . . ?
C46 C47 H47 118.0 . . ?
C48 C47 C46 124.0(7) . . ?
C48 C47 H47 118.0 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 H42 119.8 . . ?
C55 N5 C56 121(4) . . ?
C55 N5 Mn1 120(3) . . ?
C56 N5 Mn1 119(4) . . ?
C72 O025 Mn2 128.2(13) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C028 H02A 109.5 . . ?
C52 C028 H02B 109.5 . . ?
C52 C028 H02C 109.5 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C83 C84 C88 120.0 . . ?
C83 C84 C67 117.1(15) . . ?
C88 C84 C67 120.4(16) . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
N1 C82 C83 120.0 . . ?
N1 C82 H82 120.0 . . ?
C82 N1 Zn1 120.3(4) . 8_556 ?
C82 N1 C81 120.0 . . ?
C81 N1 Zn1 119.3(4) . 8_556 ?
C80 N1 Zn1 117.7(7) . 8_556 ?
C86 N1 Zn1 127.4(9) . 8_556 ?
C86 N1 C80 112.0(11) . . ?
N1 C81 H81 120.0 . . ?
C88 C81 N1 120.0 . . ?
C88 C81 H81 120.0 . . ?
C84 C88 H88 120.0 . . ?
C81 C88 C84 120.0 . . ?
C81 C88 H88 120.0 . . ?
C48 C55 H55A 114.6 . . ?
C48 C55 H55 118.4 . . ?
N5 C55 C48 129(3) . . ?
N5 C55 H55A 116.0 . . ?
N4 C55 C48 124(2) . . ?
N4 C55 H55 117.1 . . ?
C65 C67 C84 123(2) . . ?
C69 C67 C84 119(2) . . ?
C69 C67 C65 117(3) . . ?
C70 C68 H68 116.4 . . ?
C70 C68 C66 127(2) . . ?
C66 C68 H68 116.3 . . ?
C68 C70 C72 116(2) . . ?
C68 C70 C74 122.6(19) . . ?
C72 C70 C74 121.5(16) . . ?
C62 C64 H64 120.0 . . ?
C62 C64 C66 120.1(17) . . ?
C66 C64 H64 120.0 . . ?
C61 N3 Mn2 128.9(12) . . ?
C61 N3 C59 121.2(14) . . ?
C59 N3 Mn2 107.6(9) . . ?
O025 C72 C70 118.3(17) . . ?
O025 C72 C62 123.5(16) . . ?
C70 C72 C62 118.2(16) . . ?
N5 C56 H56A 114.0 . . ?
N5 C56 H56B 113.4 . . ?
N5 C56 C58 94(3) . . ?
H56A C56 H56B 109.9 . . ?
C58 C56 H56A 112.4 . . ?
C58 C56 H56B 111.9 . . ?
C64 C62 C72 124.2(17) . . ?
C64 C62 C61 116.4(16) . . ?
C72 C62 C61 118.2(15) . . ?
N3 C61 C62 125.4(16) . . ?
N3 C61 H61 117.3 . . ?
C62 C61 H61 117.3 . . ?
C56 C58 H58A 110.2 . . ?
C56 C58 H58B 110.5 . . ?
H58A C58 H58B 108.4 . . ?
N2 C58 C56 107.6(19) . . ?
N2 C58 H58A 110.2 . . ?
N2 C58 H58B 110.0 . . ?
C58 N2 Mn1 118.1(13) . . ?
C60 N2 C58 120.7(17) . . ?
C60 N2 Mn1 119.9(15) . . ?
C73 O13 Mn1 133.5(16) . . ?
N2 C60 H60 117.9 . . ?
N2 C60 C63 124.2(19) . . ?
C63 C60 H60 117.9 . . ?
O13 C73 C63 119(2) . . ?
C71 C73 O13 121(2) . . ?
C71 C73 C63 120(2) . . ?
C73 C63 C60 127(2) . . ?
C73 C63 C65 116(2) . . ?
C65 C63 C60 117(2) . . ?
N3 C59 H59A 111.0 . . ?
N3 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C57 C59 N3 103.9(17) . . ?
C57 C59 H59A 111.3 . . ?
C57 C59 H59B 110.5 . . ?
C59 C57 H57A 111.3 . . ?
C59 C57 H57B 111.4 . . ?
C59 C57 N4 103(3) . . ?
H57A C57 H57B 109.0 . . ?
N4 C57 H57A 113.1 . . ?
N4 C57 H57B 109.2 . . ?
C67 C65 C63 124(2) . . ?
C67 C65 H65 118.2 . . ?
C63 C65 H65 118.1 . . ?
C55 N4 Mn2 130(3) . . ?
C55 N4 C57 120(3) . . ?
C57 N4 Mn2 110(3) . . ?
C67 C69 H69 118.3 . . ?
C67 C69 C71 124(3) . . ?
C71 C69 H69 118.1 . . ?
C73 C71 C69 119(3) . . ?
C73 C71 C74 120(2) . . ?
C69 C71 C74 119(2) . . ?
C66 C78 C79 123.7(17) . . ?
C66 C78 C87 124.1(16) . . ?
C87 C78 C79 109.4(14) . . ?
C64 C66 C68 112.5(19) . . ?
C78 C66 C68 123(2) . . ?
C78 C66 C64 121.5(17) . . ?
N1 C80 H80 118.7 . . ?
C79 C80 N1 122.6(16) . . ?
C79 C80 H80 118.7 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.2(17) . . ?
C80 C79 H79 118.9 . . ?
N1 C86 H86 116.5 . . ?
N1 C86 C87 127.1(16) . . ?
C87 C86 H86 116.5 . . ?
C78 C87 H87 119.2 . . ?
C86 C87 C78 121.5(16) . . ?
C86 C87 H87 119.3 . . ?
O00I Mn1 N5 86.6(18) . . ?
O00I Mn1 N2 164.8(9) . . ?
N2 Mn1 N5 78.6(19) . . ?
O13 Mn1 O00I 101.2(10) . . ?
O13 Mn1 N5 167(2) . . ?
O13 Mn1 N2 93.9(10) . . ?
C70 C74 C77 114.1(16) . . ?
C70 C74 C76 110.2(12) . . ?
C71 C74 C77 96.3(17) . . ?
C75 C74 C70 104.0(17) . . ?
C75 C74 C71 122.2(18) . . ?
C75 C74 C77 108.3(12) . . ?
C75 C74 C76 110.7(17) . . ?
C76 C74 C71 108.5(14) . . ?
C76 C74 C77 109.4(16) . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C74 C75 H75C 109.6 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C77 H77A 109.3 . . ?
C74 C77 H77B 109.4 . . ?
C74 C77 H77C 109.7 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C76 H76A 109.4 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Mn2 O14 H14A 130.0 . . ?
Mn2 O14 H14B 125.5 . . ?
H14A O14 H14B 104.5 . . ?
Mn2 O15 H15A 127.8 . . ?
Mn2 O15 H15B 127.7 . . ?
H15A O15 H15B 104.5 . . ?

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
Zn2 O9 C27 O10 -8.2(8) . . . . ?
Zn2 O9 C27 C28 172.3(4) . . . . ?
Zn2 O11 C40 O12 1.6(8) 6_546 . . . ?
Zn2 O11 C40 C37 -178.2(4) 6_546 . . . ?
Zn2 O1 C26 O2 7.4(8) . . . . ?
Zn2 O1 C26 C00J -177.5(4) . . . . ?
Zn2 N6 C45 C44 -175.4(5) . . . . ?
Zn2 N6 C41 C42 174.9(5) . . . . ?
Zn1 O4 C14 O3 -2.8(7) . . . . ?
Zn1 O4 C14 C15 177.3(4) . . . . ?
Zn1 O6 C13 O5 2.0(7) . . . . ?
Zn1 O6 C13 C11 -175.6(4) . . . . ?
Zn1 O7 C1 O8 2.7(8) 6_575 . . . ?
Zn1 O7 C1 C2 -179.4(4) 6_575 . . . ?
Zn1 N1 C81 C88 -172.8(5) 8_556 . . . ?
Zn1 N1 C80 C79 177.7(14) 8_556 . . . ?
Zn1 N1 C86 C87 174.7(14) 8_556 . . . ?
Zn3 O2 C26 O1 -78.5(7) 6_566 . . . ?
Zn3 O2 C26 C00J 106.5(6) 6_566 . . . ?
Zn3 O3 C14 O4 61.0(8) 6_576 . . . ?
Zn3 O3 C14 C15 -119.2(6) 6_576 . . . ?
Zn3 O5 C13 O6 56.9(9) 6_576 . . . ?
Zn3 O5 C13 C11 -125.6(5) 6_576 . . . ?
Zn3 O10 C27 O9 -51.8(9) 6_566 . . . ?
Zn3 O10 C27 C28 127.7(5) 6_566 . . . ?
Zn3 O8 C1 O7 -57.1(8) . . . . ?
Zn3 O8 C1 C2 125.1(5) . . . . ?
Zn3 O12 C40 O11 53.7(9) 1_536 . . . ?
Zn3 O12 C40 C37 -126.5(5) 1_536 . . . ?
Mn2 O00I C49 C50 -174.0(7) . . . . ?
Mn2 O00I C49 C48 5.6(13) . . . . ?
Mn2 O025 C72 C70 -162.6(15) . . . . ?
Mn2 O025 C72 C62 15(3) . . . . ?
Mn2 N3 C61 C62 16(3) . . . . ?
Mn2 N3 C59 C57 -47.0(18) . . . . ?
O10 C27 C28 C33 -173.7(6) . . . . ?
O10 C27 C28 C29 7.9(9) . . . . ?
O9 C27 C28 C33 5.8(9) . . . . ?
O9 C27 C28 C29 -172.6(6) . . . . ?
O11 C40 C37 C38 -176.3(6) . . . . ?
O11 C40 C37 C36 3.5(8) . . . . ?
O12 C40 C37 C38 3.8(9) . . . . ?
O12 C40 C37 C36 -176.3(6) . . . . ?
N6 C45 C44 C43 1.8(10) . . . . ?
N6 C41 C42 C43 -0.5(11) . . . . ?
O00I Mn2 N4 C55 12(7) . . . . ?
O00I Mn2 N4 C57 -174(3) . . . . ?
O00I C49 C48 C47 177.1(8) . . . . ?
O00I C49 C48 C55 -6.3(14) . . . . ?
C00J C24 C25 C21 0.6(10) . . . . ?
C00J C23 C22 C21 -0.5(11) . . . . ?
C15 C20 C19 C18 1.2(10) . . . . ?
C20 C15 C14 O3 20.4(8) . . . . ?
C20 C15 C14 O4 -159.7(5) . . . . ?
C20 C15 C16 C17 -0.7(10) . . . . ?
C20 C19 C18 C17 0.2(10) . . . . ?
C20 C19 C18 C21 178.5(6) . . . . ?
C11 C00R C12 C8 -0.6(11) . . . . ?
C11 C10 C9 C8 0.6(12) . . . . ?
C13 C11 C00R C12 179.3(6) . . . . ?
C13 C11 C10 C9 -179.3(6) . . . . ?
C26 C00J C24 C25 -177.2(6) . . . . ?
C26 C00J C23 C22 177.1(6) . . . . ?
C14 C15 C20 C19 178.5(6) . . . . ?
C14 C15 C16 C17 179.9(6) . . . . ?
C00R C11 C13 O5 2.9(9) . . . . ?
C00R C11 C13 O6 -179.4(5) . . . . ?
C00R C11 C10 C9 -2.3(11) . . . . ?
C00R C12 C8 C5 -179.5(7) . . . . ?
C00R C12 C8 C9 -1.1(11) . . . . ?
C24 C00J C26 O2 -173.5(6) . . . . ?
C24 C00J C26 O1 11.1(9) . . . . ?
C24 C00J C23 C22 -3.0(10) . . . . ?
C24 C25 C21 C18 173.0(6) . . . . ?
C24 C25 C21 C22 -4.1(10) . . . . ?
C2 C7 C6 C5 -0.3(10) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C40 C37 C38 C39 175.8(6) . . . . ?
C40 C37 C36 C35 -175.8(6) . . . . ?
C23 C00J C26 O2 6.4(9) . . . . ?
C23 C00J C26 O1 -169.1(6) . . . . ?
C23 C00J C24 C25 2.9(10) . . . . ?
C23 C22 C21 C25 4.1(11) . . . . ?
C23 C22 C21 C18 -173.1(6) . . . . ?
C45 N6 C41 C42 -1.2(10) . . . . ?
C37 C38 C39 C34 1.6(10) . . . . ?
C37 C36 C35 C34 -1.6(10) . . . . ?
C33 C28 C29 C30 0.9(11) . . . . ?
C27 C28 C29 C30 179.4(7) . . . . ?
C28 C33 C32 C31 2.1(10) . . . . ?
C31 C34 C39 C38 -176.5(6) . . . . ?
C31 C34 C35 C36 176.6(6) . . . . ?
C31 C30 C29 C28 0.3(13) . . . . ?
C34 C31 C32 C33 -177.7(6) . . . . ?
C34 C31 C30 C29 176.5(7) . . . . ?
C32 C33 C28 C27 179.5(6) . . . . ?
C32 C33 C28 C29 -2.1(10) . . . . ?
C32 C31 C34 C39 142.9(7) . . . . ?
C32 C31 C34 C35 -34.5(10) . . . . ?
C32 C31 C30 C29 -0.4(12) . . . . ?
C7 C2 C1 O8 -15.1(8) . . . . ?
C7 C2 C1 O7 166.8(5) . . . . ?
C7 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C7 C6 -178.7(6) . . . . ?
C1 C2 C3 C4 179.5(6) . . . . ?
C38 C37 C36 C35 4.1(10) . . . . ?
C19 C18 C21 C25 -34.0(10) . . . . ?
C19 C18 C21 C22 143.1(7) . . . . ?
C36 C37 C38 C39 -4.1(10) . . . . ?
C12 C8 C5 C6 28.2(11) . . . . ?
C12 C8 C5 C4 -151.6(7) . . . . ?
C12 C8 C9 C10 1.1(12) . . . . ?
C43 C46 C47 C48 -176.5(7) . . . . ?
C39 C34 C35 C36 -0.9(10) . . . . ?
C44 C43 C46 C51 33.2(11) . . . . ?
C44 C43 C46 C47 -148.2(7) . . . . ?
C44 C43 C42 C41 2.8(10) . . . . ?
C17 C18 C21 C25 144.2(7) . . . . ?
C17 C18 C21 C22 -38.6(10) . . . . ?
C16 C15 C20 C19 -0.9(10) . . . . ?
C16 C15 C14 O3 -160.1(6) . . . . ?
C16 C15 C14 O4 19.7(8) . . . . ?
C16 C17 C18 C19 -1.8(11) . . . . ?
C16 C17 C18 C21 180.0(7) . . . . ?
C50 C51 C46 C43 175.7(7) . . . . ?
C50 C51 C46 C47 -3.0(12) . . . . ?
C50 C49 C48 C47 -3.3(12) . . . . ?
C50 C49 C48 C55 173.3(8) . . . . ?
C18 C17 C16 C15 2.0(11) . . . . ?
C3 C2 C7 C6 0.4(10) . . . . ?
C3 C2 C1 O8 165.8(6) . . . . ?
C3 C2 C1 O7 -12.3(8) . . . . ?
C10 C11 C13 O5 179.9(6) . . . . ?
C10 C11 C13 O6 -2.4(8) . . . . ?
C10 C11 C00R C12 2.3(10) . . . . ?
C35 C34 C39 C38 0.9(10) . . . . ?
C51 C50 C49 O00I -177.8(7) . . . . ?
C51 C50 C49 C48 2.6(11) . . . . ?
C51 C50 C52 C54 -3.0(10) . . . . ?
C51 C50 C52 C53 -121.9(8) . . . . ?
C51 C50 C52 C028 116.2(8) . . . . ?
C51 C46 C47 C48 2.2(12) . . . . ?
C49 O00I Mn1 N5 22(3) . . . . ?
C49 O00I Mn1 N2 9(5) . . . . ?
C49 O00I Mn1 O13 -169.0(10) . . . . ?
C49 C50 C51 C46 0.6(11) . . . . ?
C49 C50 C52 C54 177.5(7) . . . . ?
C49 C50 C52 C53 58.7(9) . . . . ?
C49 C50 C52 C028 -63.3(10) . . . . ?
C49 C48 C47 C46 0.8(13) . . . . ?
C49 C48 C55 N5 0(6) . . . . ?
C49 C48 C55 N4 11(5) . . . . ?
C8 C5 C6 C7 179.5(6) . . . . ?
C8 C5 C4 C3 -178.6(7) . . . . ?
C5 C8 C9 C10 179.6(7) . . . . ?
C46 C43 C44 C45 177.1(6) . . . . ?
C46 C43 C42 C41 -177.7(7) . . . . ?
C6 C5 C4 C3 1.5(11) . . . . ?
C52 C50 C51 C46 -178.9(7) . . . . ?
C52 C50 C49 O00I 1.7(12) . . . . ?
C52 C50 C49 C48 -177.9(7) . . . . ?
C41 N6 C45 C44 0.6(9) . . . . ?
C48 C55 N4 Mn2 -15(9) . . . . ?
C48 C55 N4 C57 170(3) . . . . ?
C9 C8 C5 C6 -150.2(7) . . . . ?
C9 C8 C5 C4 29.9(11) . . . . ?
C30 C31 C34 C39 -33.9(10) . . . . ?
C30 C31 C34 C35 148.7(7) . . . . ?
C30 C31 C32 C33 -0.8(11) . . . . ?
C47 C48 C55 N5 177(6) . . . . ?
C47 C48 C55 N4 -172(5) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C42 C43 C44 C45 -3.4(10) . . . . ?
C42 C43 C46 C51 -146.3(7) . . . . ?
C42 C43 C46 C47 32.3(11) . . . . ?
N5 C56 C58 N2 -48(3) . . . . ?
O025 Mn2 O00I C49 167.8(8) . . . . ?
O025 C72 C62 C64 179(2) . . . . ?
O025 C72 C62 C61 12(3) . . . . ?
C84 C83 C82 N1 0.0 . . . . ?
C84 C67 C65 C63 174(3) . . . . ?
C84 C67 C69 C71 -175(3) . . . . ?
C83 C84 C88 C81 0.0 . . . . ?
C83 C84 C67 C65 -13(4) . . . . ?
C83 C84 C67 C69 153(3) . . . . ?
C83 C82 N1 Zn1 172.7(5) . . . 8_556 ?
C83 C82 N1 C81 0.0 . . . . ?
C82 N1 C81 C88 0.0 . . . . ?
N1 C81 C88 C84 0.0 . . . . ?
N1 C80 C79 C78 5(3) . . . . ?
N1 C86 C87 C78 6(3) . . . . ?
C88 C84 C83 C82 0.0 . . . . ?
C88 C84 C67 C65 149(3) . . . . ?
C88 C84 C67 C69 -45(4) . . . . ?
C55 C48 C47 C46 -175.9(8) . . . . ?
C55 N5 C56 C58 -136(8) . . . . ?
C67 C84 C83 C82 162.3(17) . . . . ?
C67 C84 C88 C81 -161.7(16) . . . . ?
C67 C69 C71 C73 1(5) . . . . ?
C67 C69 C71 C74 -162(3) . . . . ?
C68 C70 C72 O025 -177.7(19) . . . . ?
C68 C70 C72 C62 4(3) . . . . ?
C68 C70 C74 C75 127(2) . . . . ?
C68 C70 C74 C77 -115(2) . . . . ?
C68 C70 C74 C76 8(3) . . . . ?
C70 C68 C66 C64 17(4) . . . . ?
C70 C68 C66 C78 178(2) . . . . ?
C70 C72 C62 C64 -3(3) . . . . ?
C70 C72 C62 C61 -170.1(19) . . . . ?
C64 C62 C61 N3 163(2) . . . . ?
N3 Mn2 N4 C55 -161(7) . . . . ?
N3 Mn2 N4 C57 14(3) . . . . ?
N3 C59 C57 N4 56(2) . . . . ?
C72 C70 C74 C75 -58(3) . . . . ?
C72 C70 C74 C77 60(3) . . . . ?
C72 C70 C74 C76 -176.6(19) . . . . ?
C72 C62 C61 N3 -29(3) . . . . ?
C56 N5 C55 C48 -165(3) . . . . ?
C56 C58 N2 C60 -130(3) . . . . ?
C56 C58 N2 Mn1 38(3) . . . . ?
C62 C64 C66 C68 -14(3) . . . . ?
C62 C64 C66 C78 -176(2) . . . . ?
C61 N3 C59 C57 149(2) . . . . ?
C58 N2 C60 C63 179(3) . . . . ?
N2 C60 C63 C73 -6(5) . . . . ?
N2 C60 C63 C65 178(3) . . . . ?
O13 C73 C63 C60 4(5) . . . . ?
O13 C73 C63 C65 180(2) . . . . ?
O13 C73 C71 C69 -180(2) . . . . ?
O13 C73 C71 C74 -16(4) . . . . ?
C60 C63 C65 C67 175(3) . . . . ?
C73 O13 Mn1 O00I -165(2) . . . . ?
C73 O13 Mn1 N5 -40(12) . . . . ?
C73 O13 Mn1 N2 16(3) . . . . ?
C73 C63 C65 C67 -1(5) . . . . ?
C73 C71 C74 C75 -48(3) . . . . ?
C73 C71 C74 C77 68(3) . . . . ?
C73 C71 C74 C76 -179(2) . . . . ?
C63 C73 C71 C69 5(4) . . . . ?
C63 C73 C71 C74 168(2) . . . . ?
C59 N3 C61 C62 176.5(19) . . . . ?
C59 C57 N4 Mn2 -43(4) . . . . ?
C59 C57 N4 C55 133(6) . . . . ?
C65 C67 C69 C71 -7(5) . . . . ?
N4 Mn2 O00I C49 -6(3) . . . . ?
C69 C67 C65 C63 7(5) . . . . ?
C69 C71 C74 C75 116(2) . . . . ?
C69 C71 C74 C77 -128(2) . . . . ?
C69 C71 C74 C76 -15(3) . . . . ?
C71 C73 C63 C60 179(3) . . . . ?
C71 C73 C63 C65 -5(4) . . . . ?
C66 C68 C70 C72 -12(3) . . . . ?
C66 C68 C70 C74 163(2) . . . . ?
C66 C64 C62 C72 9(4) . . . . ?
C66 C64 C62 C61 176(2) . . . . ?
C66 C78 C79 C80 176(2) . . . . ?
C66 C78 C87 C86 178(2) . . . . ?
C80 N1 C86 C87 14(3) . . . . ?
C79 C78 C66 C68 -133(2) . . . . ?
C79 C78 C66 C64 26(4) . . . . ?
C79 C78 C87 C86 -20(3) . . . . ?
C86 N1 C80 C79 -20(2) . . . . ?
C87 C78 C66 C68 26(4) . . . . ?
C87 C78 C66 C64 -174(2) . . . . ?
C87 C78 C79 C80 14(3) . . . . ?
Mn1 O00I C49 C50 168.6(9) . . . . ?
Mn1 O00I C49 C48 -11.8(15) . . . . ?
Mn1 N5 C55 C48 18(10) . . . . ?
Mn1 N5 C56 C58 41(5) . . . . ?
Mn1 N2 C60 C63 12(4) . . . . ?
Mn1 O13 C73 C63 -13(4) . . . . ?
Mn1 O13 C73 C71 172(2) . . . . ?
C74 C70 C72 O025 7(3) . . . . ?
C74 C70 C72 C62 -171(2) . . . . ?
O14 Mn2 O00I C49 -93.9(8) . . . . ?
O14 Mn2 N4 C55 99(7) . . . . ?
O14 Mn2 N4 C57 -86(3) . . . . ?
O15 Mn2 O00I C49 85.8(9) . . . . ?
O15 Mn2 N4 C55 -76(7) . . . . ?
O15 Mn2 N4 C57 99(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.390 -0.770 -0.326 9986.3 1911.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_znmntp1bpdc_x       
;
PROBLEM: D-H Without Acceptor       O14      --H14A     .     Please Check 
RESPONSE: These hydrogens are due to the water molecule coordinated to the Mn salen. It is likely the acceptor is either a DMF or MeOH molecule located in the void space of the framework compound which has been treated using the solvent mask in Olex2
;
# end Validation Reply Form
