# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2259445'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;

_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C112 H80 Mn4 N16 O24, 2(H2 O)'
_chemical_formula_sum            'C112 H84 Mn4 N16 O26'
_chemical_formula_weight         2289.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20n2o2Mg1Cl1
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'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   37.4550(14)
_cell_length_b                   36.5541(14)
_cell_length_c                   11.0255(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15095.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5670
_cell_measurement_theta_min      4.1480
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            30350
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.810
_diffrn_reflns_theta_min         4.180
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4337
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   0.50    6.00    --  -42.30  57.00 -30.00  202
  2  ω     34.00  85.00   0.50   12.00    --  105.52 -94.00-180.00  102
  3  ω     50.00 110.00   0.50   12.00    --  105.52-125.00  90.00  120
  4  ω     31.00 144.00   0.50   12.00    --  105.52 -15.00 -90.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044690000
_diffrn_orient_matrix_UB_12      -0.0197364000
_diffrn_orient_matrix_UB_13      0.0363211000
_diffrn_orient_matrix_UB_21      0.0164590000
_diffrn_orient_matrix_UB_22      -0.0369060000
_diffrn_orient_matrix_UB_23      -0.0192885000
_diffrn_orient_matrix_UB_31      0.1386475000
_diffrn_orient_matrix_UB_32      0.0049719000
_diffrn_orient_matrix_UB_33      0.0010855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7377
_reflns_number_total             14708
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         14708
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2972
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
2.a Free rotating group:
 O13(H13A,H13B)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O11(H11A,H11B), O12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C48(H48), C50(H50), C36(H36), C21(H21), C55(H55), C34(H34),
 C39(H39), C42(H42), C12(H12), C61(H61), C41(H41), C46(H46), C53(H53), C44(H44),
  C13(H13), C32(H32), C45(H45), C30(H30), C3(H3), C16(H16), C59(H59), C54(H54),
 C14(H14), C28(H28), C31(H31), C25(H25), C60(H60), C8(H8), C24(H24), C26(H26),
 C5(H5), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.55589(2) 0.44785(2) 0.44017(7) 0.0506(2) Uani 1 1 d . . . . .
Mn2 Mn 0.93807(2) 0.44582(2) 0.51351(7) 0.0508(2) Uani 1 1 d . . . . .
O5 O 0.54679(11) 0.50649(10) 0.4097(3) 0.0564(9) Uani 1 1 d . . . . .
H5A H 0.5381 0.5101 0.3371 0.085 Uiso 1 1 d R U . . .
H5B H 0.5670 0.5186 0.4084 0.085 Uiso 1 1 d R U . . .
O9 O 0.95333(12) 0.44160(10) 0.3295(3) 0.0590(10) Uani 1 1 d . . . . .
O7 O 0.92719(11) 0.45633(12) 0.6980(3) 0.0631(11) Uani 1 1 d . . . . .
O6 O 0.49980(10) 0.44188(11) 0.4821(3) 0.0574(9) Uani 1 1 d . . . . .
H6A H 0.4884 0.4341 0.4193 0.086 Uiso 1 1 d R U . . .
H6B H 0.4906 0.4630 0.4959 0.086 Uiso 1 1 d R U . . .
O3 O 0.56191(10) 0.46256(12) 0.6234(3) 0.0594(10) Uani 1 1 d . . . . .
O11 O 0.99266(10) 0.44352(11) 0.5697(3) 0.0609(10) Uani 1 1 d . . . . .
H11A H 1.0064 0.4392 0.5083 0.091 Uiso 1 1 d R U . . .
H11B H 0.9960 0.4248 0.6163 0.091 Uiso 1 1 d R U . . .
O4 O 0.59598(12) 0.46320(13) 0.7928(3) 0.0696(12) Uani 1 1 d . . . . .
O12 O 0.93435(13) 0.50472(11) 0.4889(3) 0.0677(11) Uani 1 1 d . . . . .
H12A H 0.9226 0.5096 0.4230 0.102 Uiso 1 1 d R U . . .
H12B H 0.9553 0.5140 0.4756 0.102 Uiso 1 1 d R U . . .
O1 O 0.54902(14) 0.44571(11) 0.2510(4) 0.0740(13) Uani 1 1 d . . . . .
O8 O 0.88959(12) 0.46054(14) 0.8503(3) 0.0752(13) Uani 1 1 d . . . . .
N4 N 0.93426(13) 0.38308(12) 0.4657(3) 0.0493(10) Uani 1 1 d . . . . .
O10 O 0.96235(14) 0.40412(12) 0.1708(3) 0.0752(13) Uani 1 1 d . . . . .
N3 N 0.87441(12) 0.43592(13) 0.5443(4) 0.0535(11) Uani 1 1 d . . . . .
O2 O 0.54022(15) 0.41197(13) 0.0840(3) 0.0864(16) Uani 1 1 d . . . . .
N2 N 0.61644(13) 0.43714(14) 0.4927(4) 0.0574(12) Uani 1 1 d . . . . .
N1 N 0.55813(14) 0.38570(12) 0.3857(4) 0.0542(11) Uani 1 1 d . . . . .
C40 C 0.89695(16) 0.45293(16) 0.7457(5) 0.0558(13) Uani 1 1 d . . . . .
C17 C 0.59075(15) 0.45665(17) 0.6838(5) 0.0542(13) Uani 1 1 d . . . . .
C18 C 0.62135(14) 0.43870(16) 0.6135(4) 0.0514(13) Uani 1 1 d . . . . .
C37 C 0.86756(15) 0.43744(17) 0.6652(4) 0.0564(14) Uani 1 1 d . . . . .
C47 C 0.93840(16) 0.37871(15) 0.3461(5) 0.0534(13) Uani 1 1 d . . . . .
C19 C 0.65042(15) 0.42625(18) 0.6735(5) 0.0632(16) Uani 1 1 d . . . . .
H19 H 0.6520 0.4288 0.7572 0.076 Uiso 1 1 calc R U . . .
C43 C 0.95281(17) 0.41112(17) 0.2755(5) 0.0593(15) Uani 1 1 d . . . . .
C51 C 0.92209(17) 0.35435(15) 0.5334(5) 0.0551(13) Uani 1 1 d . . . . .
C38 C 0.84865(14) 0.42244(17) 0.4724(4) 0.0532(13) Uani 1 1 d . . . . .
N7 N 0.84798(19) 0.3922(2) 0.1508(5) 0.095(2) Uani 1 1 d . . . . .
C1 C 0.54644(19) 0.41557(18) 0.1931(5) 0.0668(17) Uani 1 1 d . . . . .
C56 C 0.91958(19) 0.35779(16) 0.6651(5) 0.0620(15) Uani 1 1 d . . . . .
C48 C 0.92887(17) 0.34715(15) 0.2869(4) 0.0578(15) Uani 1 1 d . . . . .
H48 H 0.9322 0.3454 0.2035 0.069 Uiso 1 1 calc R U . . .
C50 C 0.91130(19) 0.32214(15) 0.4747(5) 0.0608(16) Uani 1 1 d . . . . .
H50 H 0.9019 0.3032 0.5209 0.073 Uiso 1 1 calc R U . . .
C15 C 0.85553(15) 0.42214(18) 0.3391(4) 0.0574(14) Uani 1 1 d . . . . .
C35 C 0.80936(15) 0.41012(18) 0.6406(5) 0.0580(14) Uani 1 1 d . . . . .
C36 C 0.83543(15) 0.42496(18) 0.7137(4) 0.0595(15) Uani 1 1 d . . . . .
H36 H 0.8315 0.4267 0.7968 0.071 Uiso 1 1 calc R U . . .
C21 C 0.67393(16) 0.40856(19) 0.4844(5) 0.0631(16) Uani 1 1 d . . . . .
H21 H 0.6920 0.3984 0.4373 0.076 Uiso 1 1 calc R U . . .
C22 C 0.64376(16) 0.42231(17) 0.4297(5) 0.0569(14) Uani 1 1 d . . . . .
C55 C 0.9121(3) 0.2500 0.3446(7) 0.060(2) Uani 1 2 d S T P . .
H55 H 0.9231 0.2500 0.4202 0.071 Uiso 1 2 calc R U P . .
C34 C 0.74323(15) 0.40661(19) 0.6284(5) 0.0621(15) Uani 1 1 d . . . . .
H34 H 0.7447 0.4189 0.5547 0.074 Uiso 1 1 calc R U . . .
C20 C 0.67755(15) 0.40987(18) 0.6099(5) 0.0603(15) Uani 1 1 d . . . . .
N8 N 0.8877(2) 0.34356(19) 0.8500(5) 0.102(2) Uani 1 1 d . . . . .
C2 C 0.55429(18) 0.38228(15) 0.2672(4) 0.0568(14) Uani 1 1 d . . . . .
C49 C 0.91423(18) 0.31767(15) 0.3504(5) 0.0594(15) Uani 1 1 d . . . . .
C39 C 0.81681(15) 0.41014(18) 0.5162(5) 0.0612(15) Uani 1 1 d . . . . .
H39 H 0.7997 0.4016 0.4622 0.073 Uiso 1 1 calc R U . . .
C33 C 0.77473(15) 0.39827(19) 0.6903(5) 0.0628(16) Uani 1 1 d . . . . .
C29 C 0.71027(15) 0.39742(19) 0.6721(5) 0.0645(17) Uani 1 1 d . . . . .
C11 C 0.5716(2) 0.35903(17) 0.5849(6) 0.0692(18) Uani 1 1 d . . . . .
C42 C 0.8439(2) 0.3933(2) 0.2685(5) 0.079(2) Uani 1 1 d . . . . .
H42 H 0.8326 0.3737 0.3064 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5673(2) 0.35536(18) 0.4526(5) 0.0711(19) Uani 1 1 d . . . . .
C12 C 0.5467(2) 0.37844(18) 0.6518(5) 0.0731(18) Uani 1 1 d . . . . .
H12 H 0.5275 0.3902 0.6149 0.088 Uiso 1 1 calc R U . . .
C52 C 0.9041(2) 0.28288(15) 0.2901(5) 0.0652(17) Uani 1 1 d . . . . .
N6 N 0.6050(2) 0.3428(2) 0.7588(7) 0.115(3) Uani 1 1 d . . . . .
C61 C 0.9455(2) 0.37544(18) 0.7303(5) 0.0751(19) Uani 1 1 d . . . . .
H61 H 0.9648 0.3863 0.6915 0.090 Uiso 1 1 calc R U . . .
C41 C 0.8918(2) 0.34271(19) 0.7312(6) 0.083(2) Uani 1 1 d . . . . .
H41 H 0.8741 0.3307 0.6872 0.100 Uiso 1 1 calc R U . . .
C23 C 0.64099(17) 0.4215(2) 0.2953(5) 0.0687(18) Uani 1 1 d . . . . .
C46 C 0.8720(2) 0.4511(2) 0.2802(6) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.8798 0.4713 0.3237 0.095 Uiso 1 1 calc R U . . .
C53 C 0.8871(2) 0.28198(17) 0.1809(6) 0.086(3) Uani 1 1 d . . . . .
H53 H 0.8812 0.3041 0.1445 0.104 Uiso 1 1 calc R U . . .
C44 C 0.8638(2) 0.4203(3) 0.0921(6) 0.097(3) Uani 1 1 d . . . . .
H44 H 0.8660 0.4200 0.0081 0.116 Uiso 1 1 calc R U . . .
C13 C 0.5517(3) 0.3796(2) 0.7782(6) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.5357 0.3916 0.8290 0.102 Uiso 1 1 calc R U . . .
C32 C 0.77268(17) 0.3789(2) 0.7972(6) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.7934 0.3731 0.8396 0.095 Uiso 1 1 calc R U . . .
C45 C 0.8766(2) 0.4494(2) 0.1587(5) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.8885 0.4683 0.1193 0.109 Uiso 1 1 calc R U . . .
C30 C 0.70883(18) 0.3779(2) 0.7776(6) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.6868 0.3708 0.8085 0.099 Uiso 1 1 calc R U . . .
C3 C 0.5591(3) 0.34916(18) 0.2090(5) 0.094(3) Uani 1 1 d . . . . .
H3 H 0.5547 0.3472 0.1262 0.112 Uiso 1 1 calc R U . . .
C16 C 0.5994(2) 0.3419(2) 0.6437(7) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.6154 0.3286 0.5964 0.111 Uiso 1 1 calc R U . . .
C59 C 0.9133(3) 0.3604(2) 0.9103(5) 0.103(3) Uani 1 1 d . . . . .
H59 H 0.9114 0.3613 0.9944 0.123 Uiso 1 1 calc R U . . .
C54 C 0.8781(4) 0.2500 0.1213(8) 0.104(5) Uani 1 2 d S T P . .
H54 H 0.8667 0.2500 0.0462 0.125 Uiso 1 2 calc R U P . .
C14 C 0.5810(3) 0.3622(3) 0.8224(7) 0.108(3) Uani 1 1 d . . . . .
H14 H 0.5849 0.3640 0.9055 0.130 Uiso 1 1 calc R U . . .
C28 C 0.6485(2) 0.3911(2) 0.2293(5) 0.097(3) Uani 1 1 d . . . . .
H28 H 0.6556 0.3703 0.2712 0.117 Uiso 1 1 calc R U . . .
C31 C 0.74042(18) 0.3681(2) 0.8407(6) 0.093(3) Uani 1 1 d . . . . .
H31 H 0.7390 0.3544 0.9117 0.112 Uiso 1 1 calc R U . . .
N27 N 0.6463(2) 0.3890(3) 0.1050(7) 0.132(3) Uani 1 1 d . . . . .
C25 C 0.5734(3) 0.32199(18) 0.3979(6) 0.104(3) Uani 1 1 d . . . . .
H25 H 0.5796 0.3018 0.4446 0.125 Uiso 1 1 calc R U . . .
C60 C 0.9422(3) 0.3767(2) 0.8581(6) 0.103(3) Uani 1 1 d . . . . .
H60 H 0.9593 0.3883 0.9054 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5705(3) 0.31877(18) 0.2737(6) 0.106(4) Uani 1 1 d . . . . .
C8 C 0.5691(5) 0.2500 0.2694(9) 0.133(7) Uani 1 2 d S T P . .
H8 H 0.5550 0.2500 0.3389 0.159 Uiso 1 2 calc R U P . .
C24 C 0.6312(3) 0.4518(3) 0.2325(6) 0.106(3) Uani 1 1 d . U . . .
H24 H 0.6257 0.4730 0.2751 0.127 Uiso 1 1 calc R U . . .
C7 C 0.5796(3) 0.2828(2) 0.2173(7) 0.120(4) Uani 1 1 d . . . . .
C26 C 0.6355(3) 0.4216(4) 0.0553(8) 0.132(4) Uani 1 1 d . U . . .
H26 H 0.6324 0.4220 -0.0284 0.158 Uiso 1 1 calc R U . . .
C5 C 0.6292(4) 0.4522(3) 0.1124(8) 0.136(4) Uani 1 1 d . U . . .
H5 H 0.6235 0.4735 0.0705 0.163 Uiso 1 1 calc R U . . .
C9 C 0.5957(4) 0.2827(2) 0.0995(7) 0.146(5) Uani 1 1 d . . . . .
H9 H 0.6014 0.3050 0.0635 0.175 Uiso 1 1 calc R U . . .
C10 C 0.6032(6) 0.2500 0.0363(14) 0.166(9) Uani 1 2 d S T P . .
H10 H 0.6124 0.2500 -0.0420 0.199 Uiso 1 2 calc R U P . .
O13 O 0.49150(11) 0.50691(11) 0.2406(3) 0.0550(9) Uani 1 1 d G . . . .
H13A H 0.4789 0.5172 0.2947 0.083 Uiso 1 1 d G U . . .
H13B H 0.4841 0.4849 0.2394 0.083 Uiso 1 1 d G U . . .


_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
Mn1 O5 2.196(4) . ?
Mn1 O6 2.162(4) . ?
Mn1 O3 2.103(4) . ?
Mn1 O1 2.103(4) . ?
Mn1 N2 2.373(5) . ?
Mn1 N1 2.351(5) . ?
Mn2 O9 2.114(4) . ?
Mn2 O7 2.110(4) . ?
Mn2 O11 2.138(4) . ?
Mn2 O12 2.175(4) . ?
Mn2 N4 2.357(4) . ?
Mn2 N3 2.435(5) . ?
O5 H5A 0.8740 . ?
O5 H5B 0.8764 . ?
O9 C43 1.263(7) . ?
O7 C40 1.254(7) . ?
O6 H6A 0.8621 . ?
O6 H6B 0.8602 . ?
O3 C17 1.287(6) . ?
O11 H11A 0.8647 . ?
O11 H11B 0.8643 . ?
O4 C17 1.240(6) . ?
O12 H12A 0.8671 . ?
O12 H12B 0.8672 . ?
O1 C1 1.277(7) . ?
O8 C40 1.219(6) . ?
N4 C47 1.337(6) . ?
N4 C51 1.366(7) . ?
O10 C43 1.235(6) . ?
N3 C37 1.359(7) . ?
N3 C38 1.343(7) . ?
O2 C1 1.232(6) . ?
N2 C18 1.345(6) . ?
N2 C22 1.351(7) . ?
N1 C2 1.320(7) . ?
N1 C6 1.376(8) . ?
C40 C37 1.523(8) . ?
C17 C18 1.532(7) . ?
C18 C19 1.353(7) . ?
C37 C36 1.393(8) . ?
C47 C43 1.517(8) . ?
C47 C48 1.373(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(8) . ?
C51 C56 1.461(8) . ?
C51 C50 1.403(8) . ?
C38 C15 1.492(7) . ?
C38 C39 1.363(7) . ?
N7 C42 1.308(8) . ?
N7 C44 1.350(10) . ?
C1 C2 1.495(8) . ?
C56 C61 1.370(9) . ?
C56 C41 1.385(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.385(7) . ?
C15 C42 1.383(8) . ?
C15 C46 1.385(9) . ?
C35 C36 1.377(8) . ?
C35 C39 1.400(7) . ?
C35 C33 1.473(8) . ?
C36 H36 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.376(8) . ?
C21 C20 1.391(7) . ?
C22 C23 1.486(7) . ?
C55 H55 0.9300 . ?
C55 C52 1.377(7) . ?
C55 C52 1.377(7) 7_565 ?
C34 H34 0.9300 . ?
C34 C33 1.397(8) . ?
C34 C29 1.367(8) . ?
C20 C29 1.476(7) . ?
N8 C41 1.319(8) . ?
N8 C59 1.319(11) . ?
C2 C3 1.382(8) . ?
C49 C52 1.485(8) . ?
C39 H39 0.9300 . ?
C33 C32 1.378(8) . ?
C29 C30 1.367(8) . ?
C11 C6 1.473(8) . ?
C11 C12 1.385(9) . ?
C11 C16 1.378(10) . ?
C42 H42 0.9300 . ?
C6 C25 1.381(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.406(9) . ?
C52 C53 1.361(8) . ?
N6 C16 1.287(9) . ?
N6 C14 1.343(12) . ?
C61 H61 0.9300 . ?
C61 C60 1.415(9) . ?
C41 H41 0.9300 . ?
C23 C28 1.357(10) . ?
C23 C24 1.356(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.352(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.383(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.358(9) . ?
C45 H45 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.418(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C16 H16 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.363(12) . ?
C54 C53 1.383(8) 7_565 ?
C54 H54 0.9300 . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C28 N27 1.375(9) . ?
C31 H31 0.9300 . ?
N27 C26 1.374(13) . ?
C25 H25 0.9300 . ?
C25 C4 1.379(9) . ?
C60 H60 0.9300 . ?
C4 C7 1.496(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.386(10) . ?
C8 C7 1.386(10) 7_565 ?
C24 H24 0.9300 . ?
C24 C5 1.326(11) . ?
C7 C9 1.430(11) . ?
C26 H26 0.9300 . ?
C26 C5 1.305(14) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.412(10) . ?
C10 C9 1.413(10) 7_565 ?
C10 H10 0.9300 . ?
O13 H13A 0.8495 . ?
O13 H13B 0.8503 . ?

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
O5 Mn1 N2 110.28(17) . . ?
O5 Mn1 N1 155.42(15) . . ?
O6 Mn1 O5 88.87(15) . . ?
O6 Mn1 N2 149.28(16) . . ?
O6 Mn1 N1 89.53(16) . . ?
O3 Mn1 O5 85.07(15) . . ?
O3 Mn1 O6 85.68(15) . . ?
O3 Mn1 O1 167.30(16) . . ?
O3 Mn1 N2 72.85(15) . . ?
O3 Mn1 N1 119.26(16) . . ?
O1 Mn1 O5 82.27(14) . . ?
O1 Mn1 O6 95.12(18) . . ?
O1 Mn1 N2 110.67(18) . . ?
O1 Mn1 N1 73.44(15) . . ?
N1 Mn1 N2 82.47(17) . . ?
O9 Mn2 O11 90.96(16) . . ?
O9 Mn2 O12 88.25(15) . . ?
O9 Mn2 N4 74.38(14) . . ?
O9 Mn2 N3 112.82(16) . . ?
O7 Mn2 O9 172.33(16) . . ?
O7 Mn2 O11 84.97(15) . . ?
O7 Mn2 O12 85.86(16) . . ?
O7 Mn2 N4 112.40(16) . . ?
O7 Mn2 N3 72.75(15) . . ?
O11 Mn2 O12 97.82(17) . . ?
O11 Mn2 N4 94.85(16) . . ?
O11 Mn2 N3 152.87(15) . . ?
O12 Mn2 N4 158.65(15) . . ?
O12 Mn2 N3 95.85(17) . . ?
N4 Mn2 N3 80.07(16) . . ?
Mn1 O5 H5A 110.3 . . ?
Mn1 O5 H5B 111.1 . . ?
H5A O5 H5B 103.2 . . ?
C43 O9 Mn2 120.8(3) . . ?
C40 O7 Mn2 124.1(4) . . ?
Mn1 O6 H6A 110.1 . . ?
Mn1 O6 H6B 109.7 . . ?
H6A O6 H6B 104.0 . . ?
C17 O3 Mn1 123.0(3) . . ?
Mn2 O11 H11A 110.3 . . ?
Mn2 O11 H11B 109.9 . . ?
H11A O11 H11B 103.6 . . ?
Mn2 O12 H12A 110.0 . . ?
Mn2 O12 H12B 110.4 . . ?
H12A O12 H12B 103.6 . . ?
C1 O1 Mn1 122.5(4) . . ?
C47 N4 Mn2 109.3(3) . . ?
C47 N4 C51 119.0(5) . . ?
C51 N4 Mn2 130.2(3) . . ?
C37 N3 Mn2 108.4(4) . . ?
C38 N3 Mn2 132.5(4) . . ?
C38 N3 C37 117.3(5) . . ?
C18 N2 Mn1 111.4(4) . . ?
C18 N2 C22 115.0(5) . . ?
C22 N2 Mn1 131.6(4) . . ?
C2 N1 Mn1 109.9(4) . . ?
C2 N1 C6 118.8(5) . . ?
C6 N1 Mn1 130.6(4) . . ?
O7 C40 C37 116.5(5) . . ?
O8 C40 O7 125.3(6) . . ?
O8 C40 C37 118.2(5) . . ?
O3 C17 C18 116.0(4) . . ?
O4 C17 O3 127.0(5) . . ?
O4 C17 C18 117.1(5) . . ?
N2 C18 C17 114.7(5) . . ?
N2 C18 C19 125.4(5) . . ?
C19 C18 C17 119.9(5) . . ?
N3 C37 C40 116.8(5) . . ?
N3 C37 C36 121.7(5) . . ?
C36 C37 C40 121.5(5) . . ?
N4 C47 C43 117.0(5) . . ?
N4 C47 C48 122.6(5) . . ?
C48 C47 C43 120.3(5) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
O9 C43 C47 116.9(4) . . ?
O10 C43 O9 128.2(5) . . ?
O10 C43 C47 114.9(5) . . ?
N4 C51 C56 119.9(5) . . ?
N4 C51 C50 119.3(5) . . ?
C50 C51 C56 120.8(5) . . ?
N3 C38 C15 117.4(5) . . ?
N3 C38 C39 122.7(5) . . ?
C39 C38 C15 119.9(5) . . ?
C42 N7 C44 120.3(7) . . ?
O1 C1 C2 114.5(5) . . ?
O2 C1 O1 126.5(6) . . ?
O2 C1 C2 118.9(6) . . ?
C61 C56 C51 121.1(6) . . ?
C61 C56 C41 116.4(6) . . ?
C41 C56 C51 122.5(6) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 C51 122.2(5) . . ?
C49 C50 H50 118.9 . . ?
C42 C15 C38 120.4(6) . . ?
C42 C15 C46 117.4(5) . . ?
C46 C15 C38 122.2(6) . . ?
C36 C35 C39 115.6(5) . . ?
C36 C35 C33 121.5(5) . . ?
C39 C35 C33 122.7(5) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.1(5) . . ?
C35 C36 H36 119.4 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.3(6) . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 122.9(5) . . ?
N2 C22 C23 117.9(5) . . ?
C21 C22 C23 119.2(5) . . ?
C52 C55 H55 119.2 7_565 . ?
C52 C55 H55 119.2 . . ?
C52 C55 C52 121.6(8) 7_565 . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C29 C34 C33 122.5(5) . . ?
C19 C20 C21 116.8(5) . . ?
C19 C20 C29 120.8(5) . . ?
C21 C20 C29 122.2(5) . . ?
C41 N8 C59 115.2(7) . . ?
N1 C2 C1 119.0(5) . . ?
N1 C2 C3 121.9(5) . . ?
C3 C2 C1 119.0(5) . . ?
C48 C49 C52 122.4(5) . . ?
C50 C49 C48 115.9(5) . . ?
C50 C49 C52 121.6(5) . . ?
C38 C39 C35 121.5(5) . . ?
C38 C39 H39 119.3 . . ?
C35 C39 H39 119.3 . . ?
C34 C33 C35 119.8(5) . . ?
C32 C33 C35 121.2(5) . . ?
C32 C33 C34 118.9(6) . . ?
C34 C29 C20 120.7(5) . . ?
C30 C29 C34 117.7(5) . . ?
C30 C29 C20 121.6(6) . . ?
C12 C11 C6 120.0(6) . . ?
C16 C11 C6 120.4(7) . . ?
C16 C11 C12 119.5(6) . . ?
N7 C42 C15 123.0(7) . . ?
N7 C42 H42 118.5 . . ?
C15 C42 H42 118.5 . . ?
N1 C6 C11 119.0(5) . . ?
N1 C6 C25 121.3(5) . . ?
C25 C6 C11 119.7(6) . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.0(7) . . ?
C13 C12 H12 121.5 . . ?
C55 C52 C49 119.7(6) . . ?
C53 C52 C55 117.8(6) . . ?
C53 C52 C49 122.5(6) . . ?
C16 N6 C14 114.8(8) . . ?
C56 C61 H61 120.8 . . ?
C56 C61 C60 118.3(8) . . ?
C60 C61 H61 120.8 . . ?
C56 C41 H41 116.5 . . ?
N8 C41 C56 126.9(8) . . ?
N8 C41 H41 116.5 . . ?
C28 C23 C22 122.4(7) . . ?
C24 C23 C22 120.8(7) . . ?
C24 C23 C28 116.7(6) . . ?
C15 C46 H46 120.4 . . ?
C45 C46 C15 119.2(7) . . ?
C45 C46 H46 120.4 . . ?
C52 C53 H53 118.1 . . ?
C52 C53 C54 123.7(6) . . ?
C54 C53 H53 118.1 . . ?
N7 C44 H44 120.5 . . ?
N7 C44 C45 118.9(6) . . ?
C45 C44 H44 120.5 . . ?
C12 C13 H13 121.7 . . ?
C14 C13 C12 116.6(8) . . ?
C14 C13 H13 121.7 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C46 C45 C44 121.1(8) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(6) . . ?
C31 C30 H30 119.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C11 C16 H16 117.4 . . ?
N6 C16 C11 125.1(8) . . ?
N6 C16 H16 117.4 . . ?
N8 C59 H59 117.7 . . ?
N8 C59 C60 124.6(6) . . ?
C60 C59 H59 117.7 . . ?
C53 C54 C53 115.4(8) . 7_565 ?
C53 C54 H54 122.3 . . ?
C53 C54 H54 122.3 7_565 . ?
N6 C14 C13 126.9(8) . . ?
N6 C14 H14 116.5 . . ?
C13 C14 H14 116.5 . . ?
C23 C28 H28 117.6 . . ?
C23 C28 N27 124.7(8) . . ?
N27 C28 H28 117.6 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C26 N27 C28 111.3(8) . . ?
C6 C25 H25 120.1 . . ?
C4 C25 C6 119.7(7) . . ?
C4 C25 H25 120.1 . . ?
C61 C60 H60 120.8 . . ?
C59 C60 C61 118.5(8) . . ?
C59 C60 H60 120.8 . . ?
C3 C4 C7 124.1(6) . . ?
C25 C4 C3 117.9(6) . . ?
C25 C4 C7 118.0(7) . . ?
C7 C8 H8 120.2 7_565 . ?
C7 C8 H8 120.2 . . ?
C7 C8 C7 119.5(12) . 7_565 ?
C23 C24 H24 118.8 . . ?
C5 C24 C23 122.3(9) . . ?
C5 C24 H24 118.8 . . ?
C8 C7 C4 121.5(8) . . ?
C8 C7 C9 119.7(8) . . ?
C9 C7 C4 118.4(7) . . ?
N27 C26 H26 116.4 . . ?
C5 C26 N27 127.3(9) . . ?
C5 C26 H26 116.4 . . ?
C24 C5 H5 121.3 . . ?
C26 C5 C24 117.5(10) . . ?
C26 C5 H5 121.3 . . ?
C7 C9 H9 118.9 . . ?
C10 C9 C7 122.2(9) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C9 115.7(13) . 7_565 ?
C9 C10 H10 122.2 . . ?
C9 C10 H10 122.2 7_565 . ?
H13A O13 H13B 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
Mn1 O3 C17 O4 -177.1(5) . . . . ?
Mn1 O3 C17 C18 1.2(7) . . . . ?
Mn1 O1 C1 O2 175.2(6) . . . . ?
Mn1 O1 C1 C2 -9.0(8) . . . . ?
Mn1 N2 C18 C17 -15.7(6) . . . . ?
Mn1 N2 C18 C19 164.9(5) . . . . ?
Mn1 N2 C22 C21 -160.4(5) . . . . ?
Mn1 N2 C22 C23 20.6(9) . . . . ?
Mn1 N1 C2 C1 -5.1(7) . . . . ?
Mn1 N1 C2 C3 171.6(6) . . . . ?
Mn1 N1 C6 C11 10.7(10) . . . . ?
Mn1 N1 C6 C25 -167.5(6) . . . . ?
Mn2 O9 C43 O10 -176.6(6) . . . . ?
Mn2 O9 C43 C47 4.1(8) . . . . ?
Mn2 O7 C40 O8 -176.2(5) . . . . ?
Mn2 O7 C40 C37 4.8(8) . . . . ?
Mn2 N4 C47 C43 14.0(6) . . . . ?
Mn2 N4 C47 C48 -163.4(5) . . . . ?
Mn2 N4 C51 C56 -19.6(9) . . . . ?
Mn2 N4 C51 C50 158.8(5) . . . . ?
Mn2 N3 C37 C40 13.5(6) . . . . ?
Mn2 N3 C37 C36 -165.6(5) . . . . ?
Mn2 N3 C38 C15 -19.6(9) . . . . ?
Mn2 N3 C38 C39 162.0(5) . . . . ?
O7 C40 C37 N3 -13.4(8) . . . . ?
O7 C40 C37 C36 165.7(6) . . . . ?
O3 C17 C18 N2 11.0(8) . . . . ?
O3 C17 C18 C19 -169.6(6) . . . . ?
O4 C17 C18 N2 -170.6(6) . . . . ?
O4 C17 C18 C19 8.9(9) . . . . ?
O1 C1 C2 N1 9.2(10) . . . . ?
O1 C1 C2 C3 -167.6(7) . . . . ?
O8 C40 C37 N3 167.6(6) . . . . ?
O8 C40 C37 C36 -13.3(9) . . . . ?
N4 C47 C43 O9 -13.2(9) . . . . ?
N4 C47 C43 O10 167.4(6) . . . . ?
N4 C47 C48 C49 -0.2(10) . . . . ?
N4 C51 C56 C61 -39.9(10) . . . . ?
N4 C51 C56 C41 142.0(7) . . . . ?
N4 C51 C50 C49 3.4(10) . . . . ?
N3 C37 C36 C35 0.8(10) . . . . ?
N3 C38 C15 C42 142.4(6) . . . . ?
N3 C38 C15 C46 -40.8(9) . . . . ?
N3 C38 C39 C35 -1.4(10) . . . . ?
O2 C1 C2 N1 -174.6(7) . . . . ?
O2 C1 C2 C3 8.6(11) . . . . ?
N2 C18 C19 C20 -1.3(10) . . . . ?
N2 C22 C23 C28 -133.1(8) . . . . ?
N2 C22 C23 C24 47.8(10) . . . . ?
N1 C2 C3 C4 -4.2(13) . . . . ?
N1 C6 C25 C4 0.0(14) . . . . ?
C40 C37 C36 C35 -178.3(6) . . . . ?
C17 C18 C19 C20 179.3(6) . . . . ?
C18 N2 C22 C21 2.2(9) . . . . ?
C18 N2 C22 C23 -176.8(6) . . . . ?
C18 C19 C20 C21 2.8(10) . . . . ?
C18 C19 C20 C29 177.4(6) . . . . ?
C37 N3 C38 C15 177.6(6) . . . . ?
C37 N3 C38 C39 -0.8(9) . . . . ?
C47 N4 C51 C56 176.0(6) . . . . ?
C47 N4 C51 C50 -5.5(9) . . . . ?
C47 C48 C49 C50 -2.1(10) . . . . ?
C47 C48 C49 C52 -179.1(6) . . . . ?
C19 C20 C29 C34 -130.6(7) . . . . ?
C19 C20 C29 C30 46.5(10) . . . . ?
C43 C47 C48 C49 -177.4(6) . . . . ?
C51 N4 C47 C43 -178.6(5) . . . . ?
C51 N4 C47 C48 4.1(9) . . . . ?
C51 C56 C61 C60 -177.7(7) . . . . ?
C51 C56 C41 N8 178.2(8) . . . . ?
C51 C50 C49 C48 0.5(10) . . . . ?
C51 C50 C49 C52 177.5(6) . . . . ?
C38 N3 C37 C40 -179.8(5) . . . . ?
C38 N3 C37 C36 1.1(9) . . . . ?
C38 C15 C42 N7 177.4(7) . . . . ?
C38 C15 C46 C45 -178.2(7) . . . . ?
N7 C44 C45 C46 -3.1(14) . . . . ?
C1 C2 C3 C4 172.5(8) . . . . ?
C56 C51 C50 C49 -178.2(6) . . . . ?
C56 C61 C60 C59 -0.3(13) . . . . ?
C48 C47 C43 O9 164.2(6) . . . . ?
C48 C47 C43 O10 -15.2(9) . . . . ?
C48 C49 C52 C55 137.6(8) . . . . ?
C48 C49 C52 C53 -42.1(11) . . . . ?
C50 C51 C56 C61 141.7(7) . . . . ?
C50 C51 C56 C41 -36.4(10) . . . . ?
C50 C49 C52 C55 -39.2(11) . . . . ?
C50 C49 C52 C53 141.1(8) . . . . ?
C15 C38 C39 C35 -179.8(6) . . . . ?
C15 C46 C45 C44 2.7(13) . . . . ?
C35 C33 C32 C31 -179.7(7) . . . . ?
C36 C35 C39 C38 3.2(10) . . . . ?
C36 C35 C33 C34 136.7(7) . . . . ?
C36 C35 C33 C32 -43.5(10) . . . . ?
C21 C22 C23 C28 47.8(11) . . . . ?
C21 C22 C23 C24 -131.2(8) . . . . ?
C21 C20 C29 C34 43.8(10) . . . . ?
C21 C20 C29 C30 -139.2(7) . . . . ?
C22 N2 C18 C17 178.2(5) . . . . ?
C22 N2 C18 C19 -1.2(10) . . . . ?
C22 C21 C20 C19 -1.9(10) . . . . ?
C22 C21 C20 C29 -176.4(6) . . . . ?
C22 C23 C28 N27 180.0(8) . . . . ?
C22 C23 C24 C5 178.6(10) . . . . ?
C55 C52 C53 C54 -1.3(15) . . . . ?
C34 C33 C32 C31 0.1(12) . . . . ?
C34 C29 C30 C31 1.3(12) . . . . ?
C20 C21 C22 N2 -0.7(11) . . . . ?
C20 C21 C22 C23 178.3(6) . . . . ?
C20 C29 C30 C31 -175.8(7) . . . . ?
N8 C59 C60 C61 -0.4(15) . . . . ?
C2 N1 C6 C11 -180.0(6) . . . . ?
C2 N1 C6 C25 1.9(11) . . . . ?
C2 C3 C4 C25 5.9(15) . . . . ?
C2 C3 C4 C7 -174.1(9) . . . . ?
C49 C52 C53 C54 178.4(10) . . . . ?
C39 C38 C15 C42 -39.1(10) . . . . ?
C39 C38 C15 C46 137.6(7) . . . . ?
C39 C35 C36 C37 -2.8(10) . . . . ?
C39 C35 C33 C34 -37.4(10) . . . . ?
C39 C35 C33 C32 142.3(7) . . . . ?
C33 C35 C36 C37 -177.4(6) . . . . ?
C33 C35 C39 C38 177.7(6) . . . . ?
C33 C34 C29 C20 174.0(6) . . . . ?
C33 C34 C29 C30 -3.1(11) . . . . ?
C33 C32 C31 C30 -1.8(13) . . . . ?
C29 C34 C33 C35 -177.8(6) . . . . ?
C29 C34 C33 C32 2.5(11) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C11 C6 C25 C4 -178.1(9) . . . . ?
C11 C12 C13 C14 1.6(11) . . . . ?
C42 N7 C44 C45 2.2(14) . . . . ?
C42 C15 C46 C45 -1.4(11) . . . . ?
C6 N1 C2 C1 -176.5(6) . . . . ?
C6 N1 C2 C3 0.2(11) . . . . ?
C6 C11 C12 C13 177.5(7) . . . . ?
C6 C11 C16 N6 -178.5(8) . . . . ?
C6 C25 C4 C3 -3.9(16) . . . . ?
C6 C25 C4 C7 176.2(9) . . . . ?
C12 C11 C6 N1 44.8(10) . . . . ?
C12 C11 C6 C25 -137.1(8) . . . . ?
C12 C11 C16 N6 -1.4(14) . . . . ?
C12 C13 C14 N6 -3.0(15) . . . . ?
C52 C55 C52 C49 -178.0(5) 7_565 . . . ?
C52 C55 C52 C53 1.7(15) 7_565 . . . ?
C52 C53 C54 C53 1(2) . . . 7_565 ?
C61 C56 C41 N8 0.0(12) . . . . ?
C41 C56 C61 C60 0.5(11) . . . . ?
C41 N8 C59 C60 0.9(15) . . . . ?
C23 C28 N27 C26 -0.1(15) . . . . ?
C23 C24 C5 C26 2.9(19) . . . . ?
C46 C15 C42 N7 0.5(12) . . . . ?
C44 N7 C42 C15 -0.9(13) . . . . ?
C3 C4 C7 C8 -138.0(13) . . . . ?
C3 C4 C7 C9 34.1(18) . . . . ?
C16 C11 C6 N1 -138.1(8) . . . . ?
C16 C11 C6 C25 40.0(12) . . . . ?
C16 C11 C12 C13 0.4(11) . . . . ?
C16 N6 C14 C13 2.0(16) . . . . ?
C59 N8 C41 C56 -0.7(14) . . . . ?
C14 N6 C16 C11 0.3(15) . . . . ?
C28 C23 C24 C5 -0.5(15) . . . . ?
C28 N27 C26 C5 2.9(19) . . . . ?
N27 C26 C5 C24 -4(2) . . . . ?
C25 C4 C7 C8 41.9(19) . . . . ?
C25 C4 C7 C9 -146.0(12) . . . . ?
C4 C7 C9 C10 -175.9(15) . . . . ?
C8 C7 C9 C10 -4(2) . . . . ?
C24 C23 C28 N27 -1.0(14) . . . . ?
C7 C8 C7 C4 -176.9(8) 7_565 . . . ?
C7 C8 C7 C9 11(3) 7_565 . . . ?
C7 C9 C10 C9 -3(3) . . . 7_565 ?

_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 0.360 0.676 -0.162 6329.9 1209.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.585

#===END
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2259446'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;

_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 Mn N4 O4'
_chemical_formula_sum            'C28 H16 Mn N4 O4'
_chemical_formula_weight         527.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20o1Ni1
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'

_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 21/c '
_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                   11.4539(13)
_cell_length_b                   25.379(2)
_cell_length_c                   10.1811(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.143(9)
_cell_angle_gamma                90
_cell_volume                     2921.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    882
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      69.6740
_cell_measurement_theta_min      3.8680
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.1779
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10128
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.975
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    8.00    --  -41.76 -38.00 -90.00   88
  2  ω    -86.00  -6.00   1.00    8.00    --  -41.76 125.00  60.00   80
  3  ω     33.00 131.00   1.00   16.00    --  106.05 -77.00 -60.00   98
  4  ω    120.00 178.00   1.00   16.00    --  106.05 125.00 -30.00   58
  5  ω    118.00 178.00   1.00   16.00    --  106.05  77.00  30.00   60
  6  ω     40.00 132.00   1.00   16.00    --  106.05 -45.00  30.00   92
  7  ω    103.00 178.00   1.00   16.00    --  106.05  77.00 150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031762000
_diffrn_orient_matrix_UB_12      -0.0551080000
_diffrn_orient_matrix_UB_13      -0.0625269000
_diffrn_orient_matrix_UB_21      -0.1309552000
_diffrn_orient_matrix_UB_22      0.0057304000
_diffrn_orient_matrix_UB_23      -0.0629768000
_diffrn_orient_matrix_UB_31      0.0377634000
_diffrn_orient_matrix_UB_32      0.0246979000
_diffrn_orient_matrix_UB_33      -0.1249628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2466
_reflns_number_total             5565
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.042
_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)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C19(H19), C13(H13), C23(H23), C11(H11), C28(H28), C26(H26),
 C5(H5), C16(H16), C25(H25), C27(H27), C15(H15), C10(H10), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Mn01 Mn 0.24610(11) 0.48413(4) 0.96927(10) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.1329(4) 0.52764(17) 0.8257(4) 0.0439(12) Uani 1 1 d . . . . .
O3 O 0.3607(5) 0.06115(18) 0.6079(4) 0.0473(12) Uani 1 1 d . . . . .
O2 O 0.0853(5) 0.54563(18) 0.6105(4) 0.0565(15) Uani 1 1 d . . . . .
O4 O 0.4127(5) 0.14070(19) 0.6852(5) 0.0664(17) Uani 1 1 d . . . . .
N3 N 0.1702(5) 0.1020(2) 0.4508(5) 0.0444(14) Uani 1 1 d . . . . .
N1 N 0.2949(6) 0.4587(2) 0.7647(5) 0.0455(15) Uani 1 1 d . . . . .
N2 N 0.6325(5) 0.4466(2) 0.9847(5) 0.0445(14) Uani 1 1 d . . . . .
N4 N -0.1545(5) 0.0182(2) 0.3735(5) 0.0439(14) Uani 1 1 d . . . . .
C2 C 0.2003(6) 0.4717(3) 0.6700(6) 0.0400(15) Uani 1 1 d . . . . .
C3 C 0.1661(7) 0.4418(2) 0.5575(6) 0.0424(17) Uani 1 1 d . . . . .
H3 H 0.1016 0.4526 0.4927 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2544(7) 0.1365(3) 0.5084(6) 0.0495(19) Uani 1 1 d . . . . .
C1 C 0.1324(7) 0.5178(3) 0.7032(6) 0.0444(17) Uani 1 1 d . . . . .
C7 C 0.4711(6) 0.4074(3) 0.8354(6) 0.0438(17) Uani 1 1 d . . . . .
C6 C 0.3639(6) 0.4161(3) 0.7386(6) 0.0439(17) Uani 1 1 d . . . . .
C18 C 0.1606(7) 0.2094(3) 0.3865(6) 0.0502(19) Uani 1 1 d . . . . .
C22 C 0.0789(7) 0.1227(3) 0.3633(6) 0.0496(19) Uani 1 1 d . . . . .
C24 C -0.0240(7) 0.0858(3) 0.3164(6) 0.0456(17) Uani 1 1 d . . . . .
C17 C 0.1199(8) 0.3752(3) 0.3101(7) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.1131 0.4119 0.2926 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2556(7) 0.1897(3) 0.4777(7) 0.0501(19) Uani 1 1 d . . . . .
H19 H 0.3182 0.2120 0.5168 0.060 Uiso 1 1 calc R . . . .
C13 C 0.1989(7) 0.3033(3) 0.4504(7) 0.0503(19) Uani 1 1 d . . . . .
H13 H 0.2446 0.2909 0.5305 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0700(8) 0.1746(3) 0.3287(7) 0.0514(19) Uani 1 1 d . . . . .
H23 H 0.0047 0.1871 0.2673 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5336(6) 0.4510(3) 0.8908(6) 0.0421(16) Uani 1 1 d . . . . .
H11 H 0.5066 0.4852 0.8624 0.051 Uiso 1 1 calc R . . . .
C28 C -0.0843(7) 0.0874(3) 0.1868(7) 0.0493(18) Uani 1 1 d . . . . .
H28 H -0.0625 0.1117 0.1239 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1510(7) 0.2672(3) 0.3554(7) 0.0508(19) Uani 1 1 d . . . . .
C12 C 0.1819(7) 0.3579(3) 0.4319(6) 0.0436(17) Uani 1 1 d . . . . .
C21 C 0.3518(7) 0.1118(3) 0.6088(6) 0.054(2) Uani 1 1 d . . . . .
C26 C -0.2063(7) 0.0206(3) 0.2445(6) 0.0517(18) Uani 1 1 d . . . . .
H26 H -0.2699 -0.0031 0.2177 0.062 Uiso 1 1 calc R . . . .
C5 C 0.3291(7) 0.3833(3) 0.6295(6) 0.0494(19) Uani 1 1 d . . . . .
H5 H 0.3746 0.3530 0.6163 0.059 Uiso 1 1 calc R . . . .
C4 C 0.2274(7) 0.3952(3) 0.5397(6) 0.0476(19) Uani 1 1 d . . . . .
C16 C 0.0682(7) 0.3401(3) 0.2145(6) 0.0510(19) Uani 1 1 d . . . . .
H16 H 0.0215 0.3525 0.1351 0.061 Uiso 1 1 calc R . . . .
C25 C -0.0632(7) 0.0512(3) 0.4052(6) 0.0470(18) Uani 1 1 d . . . . .
H25 H -0.0226 0.0508 0.4942 0.056 Uiso 1 1 calc R . . . .
C27 C -0.1774(7) 0.0525(3) 0.1520(7) 0.053(2) Uani 1 1 d . . . . .
H27 H -0.2194 0.0515 0.0638 0.063 Uiso 1 1 calc R . . . .
C15 C 0.0859(7) 0.2852(3) 0.2368(6) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.0531 0.2607 0.1704 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6698(8) 0.3975(3) 1.0235(7) 0.066(2) Uani 1 1 d . . . . .
H10 H 0.7351 0.3945 1.0934 0.079 Uiso 1 1 calc R . . . .
C8 C 0.5098(7) 0.3573(3) 0.8743(7) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.4660 0.3271 0.8405 0.072 Uiso 1 1 calc R . . . .
C9 C 0.6195(9) 0.3518(4) 0.9684(9) 0.096(4) Uani 1 1 d . . . . .
H9 H 0.6542 0.3183 0.9905 0.115 Uiso 1 1 calc R . . . .


_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.
;

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.030 210.4 19.6
2 0.000 0.500 -0.156 210.4 19.6
3 0.500 0.500 0.041 210.4 20.0
4 0.500 0.000 -0.151 210.4 20.0
_platon_squeeze_details          
;
;
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
Mn01 O1 2.106(4) . ?
Mn01 O3 2.108(5) 4_566 ?
Mn01 N3 2.349(6) 4_566 ?
Mn01 N1 2.332(5) . ?
Mn01 N2 2.244(6) 3_667 ?
Mn01 N4 2.224(6) 2_556 ?
O1 C1 1.271(7) . ?
O3 Mn01 2.108(5) 4_565 ?
O3 C21 1.289(8) . ?
O2 C1 1.233(7) . ?
O4 C21 1.207(8) . ?
N3 Mn01 2.349(6) 4_565 ?
N3 C20 1.365(9) . ?
N3 C22 1.367(8) . ?
N1 C2 1.372(8) . ?
N1 C6 1.389(9) . ?
N2 Mn01 2.244(6) 3_667 ?
N2 C11 1.365(8) . ?
N2 C10 1.356(9) . ?
N4 Mn01 2.224(6) 2_546 ?
N4 C26 1.354(8) . ?
N4 C25 1.338(9) . ?
C2 C3 1.378(8) . ?
C2 C1 1.473(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(9) . ?
C20 C19 1.386(9) . ?
C20 C21 1.524(9) . ?
C7 C6 1.464(9) . ?
C7 C11 1.389(9) . ?
C7 C8 1.383(9) . ?
C6 C5 1.395(9) . ?
C18 C19 1.405(9) . ?
C18 C23 1.418(10) . ?
C18 C14 1.500(9) . ?
C22 C24 1.522(10) . ?
C22 C23 1.362(9) . ?
C24 C28 1.389(9) . ?
C24 C25 1.385(9) . ?
C17 H17 0.9500 . ?
C17 C12 1.398(9) . ?
C17 C16 1.381(9) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(9) . ?
C13 C12 1.409(9) . ?
C23 H23 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.389(10) . ?
C14 C15 1.392(9) . ?
C12 C4 1.480(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.323(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.420(9) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.375(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.461(10) . ?
C9 H9 0.9500 . ?

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
O1 Mn01 O3 178.08(19) . 4_566 ?
O1 Mn01 N3 104.66(19) . 4_566 ?
O1 Mn01 N1 74.58(19) . . ?
O1 Mn01 N2 91.55(19) . 3_667 ?
O1 Mn01 N4 89.22(19) . 2_556 ?
O3 Mn01 N3 74.30(18) 4_566 4_566 ?
O3 Mn01 N1 103.6(2) 4_566 . ?
O3 Mn01 N2 89.31(19) 4_566 3_667 ?
O3 Mn01 N4 92.6(2) 4_566 2_556 ?
N1 Mn01 N3 79.0(2) . 4_566 ?
N2 Mn01 N3 162.7(2) 3_667 4_566 ?
N2 Mn01 N1 100.1(2) 3_667 . ?
N4 Mn01 N3 102.0(2) 2_556 4_566 ?
N4 Mn01 N1 163.4(2) 2_556 . ?
N4 Mn01 N2 83.8(2) 2_556 3_667 ?
C1 O1 Mn01 118.9(5) . . ?
C21 O3 Mn01 120.5(4) . 4_565 ?
C20 N3 Mn01 109.6(4) . 4_565 ?
C20 N3 C22 116.6(6) . . ?
C22 N3 Mn01 130.2(5) . 4_565 ?
C2 N1 Mn01 106.7(5) . . ?
C2 N1 C6 117.6(6) . . ?
C6 N1 Mn01 127.7(4) . . ?
C11 N2 Mn01 120.0(4) . 3_667 ?
C10 N2 Mn01 120.2(5) . 3_667 ?
C10 N2 C11 117.8(6) . . ?
C26 N4 Mn01 122.1(5) . 2_546 ?
C25 N4 Mn01 120.6(4) . 2_546 ?
C25 N4 C26 114.3(6) . . ?
N1 C2 C3 122.7(6) . . ?
N1 C2 C1 114.6(6) . . ?
C3 C2 C1 122.5(6) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
N3 C20 C19 124.1(6) . . ?
N3 C20 C21 114.6(6) . . ?
C19 C20 C21 121.4(7) . . ?
O1 C1 C2 117.5(6) . . ?
O2 C1 O1 124.9(7) . . ?
O2 C1 C2 117.5(6) . . ?
C11 C7 C6 118.4(6) . . ?
C8 C7 C6 121.9(7) . . ?
C8 C7 C11 119.7(6) . . ?
N1 C6 C7 115.6(6) . . ?
N1 C6 C5 121.1(6) . . ?
C5 C6 C7 123.3(7) . . ?
C19 C18 C23 119.4(7) . . ?
C19 C18 C14 120.7(7) . . ?
C23 C18 C14 119.9(6) . . ?
N3 C22 C24 116.2(6) . . ?
C23 C22 N3 123.9(7) . . ?
C23 C22 C24 119.5(7) . . ?
C28 C24 C22 121.5(6) . . ?
C25 C24 C22 120.0(6) . . ?
C25 C24 C28 118.4(7) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C12 121.5(7) . . ?
C20 C19 C18 117.5(7) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.9(6) . . ?
C12 C13 H13 119.1 . . ?
C18 C23 H23 120.8 . . ?
C22 C23 C18 118.4(7) . . ?
C22 C23 H23 120.8 . . ?
N2 C11 C7 122.4(6) . . ?
N2 C11 H11 118.8 . . ?
C7 C11 H11 118.8 . . ?
C24 C28 H28 121.0 . . ?
C27 C28 C24 117.9(7) . . ?
C27 C28 H28 121.0 . . ?
C13 C14 C18 119.5(6) . . ?
C13 C14 C15 119.3(7) . . ?
C15 C14 C18 121.0(6) . . ?
C17 C12 C13 117.8(7) . . ?
C17 C12 C4 121.8(7) . . ?
C13 C12 C4 120.4(6) . . ?
O3 C21 C20 117.1(6) . . ?
O4 C21 O3 124.9(7) . . ?
O4 C21 C20 117.9(7) . . ?
N4 C26 H26 116.7 . . ?
C27 C26 N4 126.6(7) . . ?
C27 C26 H26 116.7 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C3 C4 C12 120.7(6) . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C12 120.5(7) . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 119.1(6) . . ?
C15 C16 H16 120.5 . . ?
N4 C25 C24 124.1(6) . . ?
N4 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C28 C27 H27 120.7 . . ?
C26 C27 C28 118.6(6) . . ?
C26 C27 H27 120.7 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N2 C10 H10 117.8 . . ?
N2 C10 C9 124.4(7) . . ?
C9 C10 H10 117.8 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(7) . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 116.6(8) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?

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
Mn01 O1 C1 O2 -167.8(6) . . . . ?
Mn01 O1 C1 C2 7.7(8) . . . . ?
Mn01 O3 C21 O4 179.3(7) 4_565 . . . ?
Mn01 O3 C21 C20 1.3(10) 4_565 . . . ?
Mn01 N3 C20 C19 157.2(7) 4_565 . . . ?
Mn01 N3 C20 C21 -21.1(8) 4_565 . . . ?
Mn01 N3 C22 C24 33.0(10) 4_565 . . . ?
Mn01 N3 C22 C23 -154.3(6) 4_565 . . . ?
Mn01 N1 C2 C3 -145.4(6) . . . . ?
Mn01 N1 C2 C1 30.0(7) . . . . ?
Mn01 N1 C6 C7 -42.3(9) . . . . ?
Mn01 N1 C6 C5 135.4(6) . . . . ?
Mn01 N2 C11 C7 164.3(5) 3_667 . . . ?
Mn01 N2 C10 C9 -159.5(9) 3_667 . . . ?
Mn01 N4 C26 C27 158.7(7) 2_546 . . . ?
Mn01 N4 C25 C24 -160.0(6) 2_546 . . . ?
N3 C20 C19 C18 3.4(12) . . . . ?
N3 C20 C21 O3 15.0(11) . . . . ?
N3 C20 C21 O4 -163.1(8) . . . . ?
N3 C22 C24 C28 -143.3(7) . . . . ?
N3 C22 C24 C25 39.7(10) . . . . ?
N3 C22 C23 C18 0.0(12) . . . . ?
N1 C2 C3 C4 1.9(11) . . . . ?
N1 C2 C1 O1 -27.7(9) . . . . ?
N1 C2 C1 O2 148.2(7) . . . . ?
N1 C6 C5 C4 4.3(11) . . . . ?
N2 C10 C9 C8 -8.1(17) . . . . ?
N4 C26 C27 C28 0.5(13) . . . . ?
C2 N1 C6 C7 173.5(6) . . . . ?
C2 N1 C6 C5 -8.9(10) . . . . ?
C2 C3 C4 C12 170.2(7) . . . . ?
C2 C3 C4 C5 -6.7(11) . . . . ?
C3 C2 C1 O1 147.7(7) . . . . ?
C3 C2 C1 O2 -36.5(11) . . . . ?
C20 N3 C22 C24 -170.7(6) . . . . ?
C20 N3 C22 C23 2.0(11) . . . . ?
C1 C2 C3 C4 -173.0(6) . . . . ?
C7 C6 C5 C4 -178.3(7) . . . . ?
C7 C8 C9 C10 7.1(15) . . . . ?
C6 N1 C2 C3 5.8(10) . . . . ?
C6 N1 C2 C1 -178.9(6) . . . . ?
C6 C7 C11 N2 178.1(7) . . . . ?
C6 C7 C8 C9 178.2(8) . . . . ?
C6 C5 C4 C3 3.6(11) . . . . ?
C6 C5 C4 C12 -173.2(7) . . . . ?
C18 C14 C15 C16 173.9(8) . . . . ?
C22 N3 C20 C19 -3.8(11) . . . . ?
C22 N3 C20 C21 177.9(6) . . . . ?
C22 C24 C28 C27 -179.8(7) . . . . ?
C22 C24 C25 N4 178.4(7) . . . . ?
C24 C22 C23 C18 172.5(7) . . . . ?
C24 C28 C27 C26 2.0(12) . . . . ?
C17 C12 C4 C3 33.0(11) . . . . ?
C17 C12 C4 C5 -150.2(8) . . . . ?
C17 C16 C15 C14 2.2(13) . . . . ?
C19 C20 C21 O3 -163.4(7) . . . . ?
C19 C20 C21 O4 18.5(12) . . . . ?
C19 C18 C23 C22 -0.5(11) . . . . ?
C19 C18 C14 C13 -28.5(12) . . . . ?
C19 C18 C14 C15 157.2(8) . . . . ?
C13 C14 C15 C16 -0.5(13) . . . . ?
C13 C12 C4 C3 -146.2(7) . . . . ?
C13 C12 C4 C5 30.6(11) . . . . ?
C23 C18 C19 C20 -1.1(11) . . . . ?
C23 C18 C14 C13 148.3(8) . . . . ?
C23 C18 C14 C15 -26.1(12) . . . . ?
C23 C22 C24 C28 43.7(11) . . . . ?
C23 C22 C24 C25 -133.3(8) . . . . ?
C11 N2 C10 C9 4.5(14) . . . . ?
C11 C7 C6 N1 -37.5(10) . . . . ?
C11 C7 C6 C5 144.9(7) . . . . ?
C11 C7 C8 C9 -3.0(13) . . . . ?
C28 C24 C25 N4 1.4(12) . . . . ?
C14 C18 C19 C20 175.6(7) . . . . ?
C14 C18 C23 C22 -177.3(7) . . . . ?
C14 C13 C12 C17 -3.5(12) . . . . ?
C14 C13 C12 C4 175.7(7) . . . . ?
C12 C17 C16 C15 -4.7(13) . . . . ?
C12 C13 C14 C18 -173.3(7) . . . . ?
C12 C13 C14 C15 1.2(13) . . . . ?
C21 C20 C19 C18 -178.5(7) . . . . ?
C26 N4 C25 C24 0.9(11) . . . . ?
C16 C17 C12 C13 5.3(13) . . . . ?
C16 C17 C12 C4 -174.0(8) . . . . ?
C25 N4 C26 C27 -1.9(12) . . . . ?
C25 C24 C28 C27 -2.8(11) . . . . ?
C10 N2 C11 C7 0.2(11) . . . . ?
C8 C7 C6 N1 141.3(8) . . . . ?
C8 C7 C6 C5 -36.2(11) . . . . ?
C8 C7 C11 N2 -0.8(11) . . . . ?



_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 3.341
_oxdiff_exptl_absorpt_empirical_full_min 0.340

#===END
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2259447'
loop_
_audit_author_name
_audit_author_address
'Guoping Yong'
; University of Science and Technology of China
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H34 N2 O11 Zn2'
_chemical_formula_weight         969.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   33.5391(18)
_cell_length_b                   13.3893(12)
_cell_length_c                   12.2796(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.383(5)
_cell_angle_gamma                90
_cell_volume                     5455.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13255
_cell_measurement_theta_min      4.1623
_cell_measurement_theta_max      74.0135

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.39
_exptl_absorpt_coefficient_mu    1.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10357
_diffrn_reflns_av_unetI/netI     0.1342
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.560
_diffrn_reflns_theta_max         70.108
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9995
_reflns_number_gt                3804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9995
_refine_ls_number_parameters     598
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2494
_refine_ls_R_factor_gt           0.1876
_refine_ls_wR_factor_ref         0.4805
_refine_ls_wR_factor_gt          0.4432
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001

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 0.01900(2) 0.24837(4) -0.40611(4) 0.07451(16) Uani 1 1 d . . . . .
Zn2 Zn 0.49277(2) 0.81020(6) 1.60246(5) 0.1113(3) Uani 1 1 d . . . . .
O6 O 0.03115(6) 0.7364(2) 1.34708(18) 0.0726(8) Uani 1 1 d . . . . .
C25 C 0.23897(9) 0.6232(2) 1.0373(2) 0.0614(9) Uani 1 1 d . . . . .
O2 O 0.04737(7) 0.1947(2) -0.20984(18) 0.0874(9) Uani 1 1 d . . . . .
O9 O 0.01473(7) 0.3532(2) -0.52595(18) 0.0890(9) Uani 1 1 d D . . . .
H2 H -0.0088 0.3713 -0.5410 0.134 Uiso 1 1 calc DR U . . .
C9 C 0.28177(8) 0.3831(3) 0.22990(17) 0.0568(9) Uani 1 1 d . . . . .
H9B H 0.3045 0.3965 0.2807 0.068 Uiso 1 1 calc R U . . .
O1 O 0.07096(6) 0.2888(3) -0.33388(15) 0.0955(10) Uani 1 1 d . . . . .
C21 C 0.16821(8) 0.6649(3) 1.2439(2) 0.0577(9) Uani 1 1 d . . . . .
C5 C 0.17505(11) 0.3541(3) -0.1081(2) 0.0689(11) Uani 1 1 d . . . . .
H5A H 0.1958 0.3900 -0.1322 0.083 Uiso 1 1 calc R U . . .
C45 C 0.20389(9) 0.5953(3) 0.8461(2) 0.0624(9) Uani 1 1 d . . . . .
H45A H 0.1807 0.6220 0.8679 0.075 Uiso 1 1 calc R U . . .
O5 O 0.06345(8) 0.6496(3) 1.4976(2) 0.1144(11) Uani 1 1 d . . . . .
C7 C 0.21419(10) 0.3436(2) 0.0799(2) 0.0626(9) Uani 1 1 d . . . . .
C4 C 0.17844(9) 0.3225(3) -0.00222(19) 0.0622(10) Uani 1 1 d . . . . .
N1 N 0.21126(8) 0.3705(2) 0.1851(2) 0.0684(8) Uani 1 1 d . . . . .
C44 C 0.23787(10) 0.5878(3) 0.9226(2) 0.0728(11) Uani 1 1 d . . . . .
C24 C 0.20405(9) 0.6608(2) 1.1893(2) 0.0600(9) Uani 1 1 d . . . . .
C26 C 0.27510(9) 0.6422(2) 1.09259(19) 0.0526(8) Uani 1 1 d . . . . .
H26A H 0.2981 0.6378 1.0588 0.063 Uiso 1 1 calc R U . . .
C11 C 0.25197(9) 0.3363(3) 0.0493(3) 0.0724(11) Uani 1 1 d . . . . .
H11A H 0.2544 0.3177 -0.0224 0.087 Uiso 1 1 calc R U . . .
C28 C 0.24349(9) 0.6786(2) 1.2540(2) 0.0630(9) Uani 1 1 d . . . . .
H28A H 0.2461 0.6961 1.3280 0.076 Uiso 1 1 calc R U . . .
C39 C 0.20787(9) 0.4401(2) 0.5319(2) 0.0602(9) Uani 1 1 d . . . . .
H39A H 0.1847 0.4279 0.5633 0.072 Uiso 1 1 calc R U . . .
C27 C 0.27743(10) 0.6681(3) 1.1997(3) 0.0724(11) Uani 1 1 d . . . . .
N2 N 0.20313(9) 0.6269(2) 1.0819(2) 0.0835(10) Uani 1 1 d . . . . .
C10 C 0.28660(10) 0.3562(3) 0.1234(4) 0.0919(13) Uani 1 1 d . . . . .
C46 C 0.20255(10) 0.5649(3) 0.7375(3) 0.0699(10) Uani 1 1 d . . . . .
H46A H 0.1789 0.5715 0.6882 0.084 Uiso 1 1 calc R U . . .
C40 C 0.21076(9) 0.4094(2) 0.4255(2) 0.0609(9) Uani 1 1 d . . . . .
H40A H 0.1886 0.3763 0.3873 0.073 Uiso 1 1 calc R U . . .
C35 C 0.24211(9) 0.4230(3) 0.3738(2) 0.0602(9) Uani 1 1 d . . . . .
C2 C 0.11407(8) 0.2412(3) -0.0457(2) 0.0627(10) Uani 1 1 d . . . . .
H2B H 0.0933 0.2029 -0.0249 0.075 Uiso 1 1 calc R U . . .
C1 C 0.11091(10) 0.2748(3) -0.1570(3) 0.0680(10) Uani 1 1 d . . . . .
C12 C 0.32739(10) 0.3514(3) 0.0944(2) 0.0780(11) Uani 1 1 d . . . . .
C8 C 0.24583(10) 0.3903(3) 0.2614(3) 0.0722(11) Uani 1 1 d . . . . .
C23 C 0.13313(10) 0.6449(3) 1.3975(2) 0.0656(10) Uani 1 1 d . . . . .
H23A H 0.1344 0.6219 1.4694 0.079 Uiso 1 1 calc R U . . .
C18 C 0.09804(10) 0.6816(3) 1.3479(3) 0.0796(13) Uani 1 1 d . . . . .
C29 C 0.31863(10) 0.6854(3) 1.2628(3) 0.0720(10) Uani 1 1 d . . . . .
O10 O 0.02381(8) 0.1247(2) -0.4892(2) 0.1078(11) Uani 1 1 d D . . . .
H4 H 0.0254 0.0768 -0.4471 0.162 Uiso 1 1 calc DR U . . .
C22 C 0.16772(9) 0.6389(3) 1.3484(3) 0.0703(11) Uani 1 1 d . . . . .
H22A H 0.1914 0.6160 1.3898 0.084 Uiso 1 1 calc R U . . .
C43 C 0.27276(9) 0.5507(3) 0.8910(3) 0.0769(12) Uani 1 1 d . . . . .
H43A H 0.2962 0.5465 0.9417 0.092 Uiso 1 1 calc R U . . .
C6 C 0.14148(10) 0.3330(3) -0.1775(2) 0.0730(11) Uani 1 1 d . . . . .
H6A H 0.1391 0.3617 -0.2471 0.088 Uiso 1 1 calc R U . . .
C36 C 0.27551(10) 0.4791(4) 0.4333(3) 0.0906(13) Uani 1 1 d . . . . .
H36A H 0.2980 0.4949 0.4005 0.109 Uiso 1 1 calc R U . . .
C38 C 0.23868(11) 0.4867(3) 0.5866(2) 0.0810(12) Uani 1 1 d . . . . .
C3 C 0.14602(9) 0.2628(3) 0.0302(2) 0.0720(11) Uani 1 1 d . . . . .
H3A H 0.1473 0.2400 0.1021 0.086 Uiso 1 1 calc R U . . .
C34 C 0.32380(9) 0.7262(4) 1.3650(3) 0.0945(15) Uani 1 1 d . . . . .
H34A H 0.3014 0.7439 1.3974 0.113 Uiso 1 1 calc R U . . .
O11 O 0.49748(12) 0.7084(3) 1.7137(2) 0.1588(13) Uani 1 1 d D . . . .
H6 H 0.4760 0.6786 1.7108 0.238 Uiso 1 1 calc R U . . .
C41 C 0.23870(10) 0.5222(3) 0.7007(2) 0.0679(10) Uani 1 1 d . . . . .
C42 C 0.27291(11) 0.5193(3) 0.7825(3) 0.0896(13) Uani 1 1 d . . . . .
H42A H 0.2969 0.4952 0.7631 0.108 Uiso 1 1 calc R U . . .
O7 O 0.43925(9) 0.7906(5) 1.5286(3) 0.192(2) Uani 1 1 d . . . . .
C37 C 0.27296(10) 0.5072(4) 0.5366(2) 0.0901(13) Uani 1 1 d . . . . .
H37A H 0.2945 0.5412 0.5765 0.108 Uiso 1 1 calc R U . . .
C19 C 0.09882(10) 0.7143(3) 1.2392(3) 0.0710(11) Uani 1 1 d . . . . .
H19A H 0.0754 0.7415 1.2008 0.085 Uiso 1 1 calc R U . . .
C20 C 0.13316(10) 0.7081(4) 1.1850(3) 0.0941(15) Uani 1 1 d . . . . .
H20A H 0.1327 0.7316 1.1136 0.113 Uiso 1 1 calc R U . . .
C33 C 0.36228(11) 0.7417(4) 1.4216(3) 0.1065(15) Uani 1 1 d . . . . .
H33A H 0.3647 0.7703 1.4913 0.128 Uiso 1 1 calc R U . . .
C32 C 0.39666(12) 0.7172(5) 1.3806(5) 0.119(2) Uani 1 1 d . . . . .
C49 C 0.06185(9) 0.6902(4) 1.3987(3) 0.0897(14) Uani 1 1 d . . . . .
O8 O 0.46837(8) 0.6967(4) 1.4072(4) 0.1587(18) Uani 1 1 d . . . . .
C31 C 0.38849(12) 0.6716(5) 1.2737(3) 0.1120(19) Uani 1 1 d . . . . .
H31A H 0.4101 0.6495 1.2405 0.134 Uiso 1 1 calc R U . . .
O3 O 0.47317(11) 0.4005(4) 0.0478(5) 0.217(2) Uani 1 1 d . . . . .
C30 C 0.35237(12) 0.6600(5) 1.2216(3) 0.123(2) Uani 1 1 d . . . . .
H30A H 0.3495 0.6325 1.1514 0.148 Uiso 1 1 calc R U . . .
C17 C 0.35983(14) 0.3830(4) 0.1573(4) 0.138(2) Uani 1 1 d . . . . .
H17A H 0.3568 0.4001 0.2291 0.166 Uiso 1 1 calc R U . . .
C47 C 0.07474(9) 0.2557(4) -0.2338(3) 0.0894(15) Uani 1 1 d . . . . .
C13 C 0.33305(12) 0.3160(5) -0.0011(6) 0.150(3) Uani 1 1 d . . . . .
H13A H 0.3114 0.2906 -0.0489 0.180 Uiso 1 1 calc R U . . .
C14 C 0.37259(11) 0.3159(5) -0.0328(3) 0.123(2) Uani 1 1 d . . . . .
H14A H 0.3766 0.2852 -0.0983 0.148 Uiso 1 1 calc R U . . .
O4 O 0.44985(13) 0.2873(5) -0.0823(5) 0.231(2) Uani 1 1 d . . . . .
C50 C 0.43614(12) 0.7380(6) 1.4510(5) 0.168(3) Uani 1 1 d . . . . .
C48 C 0.44866(11) 0.3310(4) -0.0252(5) 0.1520(19) Uani 1 1 d . . . . .
C16 C 0.39869(15) 0.3938(6) 0.1287(4) 0.145(3) Uani 1 1 d . . . . .
H16A H 0.4196 0.4234 0.1757 0.174 Uiso 1 1 calc R U . . .
C15 C 0.40366(10) 0.3587(4) 0.0294(4) 0.1082(18) Uani 1 1 d . . . . .
H3 H 0.04257(19) 0.1195(11) -0.5301(5) 0.148(18) Uiso 1 1 d D . . . .
H1 H 0.02404(19) 0.3274(8) -0.5800(5) 0.20(3) Uiso 1 1 d D . . . .
H5 H 0.4981(8) 0.7225(16) 1.7820(5) 0.061(8) Uiso 1 1 d 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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.030 210.4 19.6
2 0.000 0.500 -0.156 210.4 19.6
3 0.500 0.500 0.041 210.4 20.0
4 0.500 0.000 -0.151 210.4 20.0
_platon_squeeze_details          
;
;

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 O1 1.915(2) . ?
Zn1 O6 1.937(2) 3_566 ?
Zn1 O10 1.964(3) . ?
Zn1 O9 2.023(3) . ?
Zn2 O7 1.908(3) . ?
Zn2 O11 1.920(4) . ?
Zn2 O4 2.000(5) 2_656 ?
Zn2 C48 2.320(5) 2_656 ?
O6 C49 1.286(4) . ?
O6 Zn1 1.937(2) 3_566 ?
C25 C26 1.324(4) . ?
C25 N2 1.392(4) . ?
C25 C44 1.482(4) . ?
O2 C47 1.294(5) . ?
O9 H2 0.8200 . ?
O9 H1 0.847(7) . ?
C9 C8 1.322(4) . ?
C9 C10 1.389(5) . ?
C9 H9B 0.9300 . ?
O1 C47 1.296(5) . ?
C21 C22 1.332(4) . ?
C21 C20 1.412(5) . ?
C21 C24 1.461(4) . ?
C5 C6 1.339(4) . ?
C5 C4 1.356(4) . ?
C5 H5A 0.9300 . ?
C45 C44 1.370(4) . ?
C45 C46 1.390(4) . ?
C45 H45A 0.9300 . ?
O5 C49 1.325(5) . ?
C7 N1 1.358(4) . ?
C7 C11 1.377(5) . ?
C7 C4 1.477(4) . ?
C4 C3 1.451(5) . ?
N1 C8 1.406(4) . ?
C44 C43 1.378(5) . ?
C24 N2 1.391(4) . ?
C24 C28 1.460(4) . ?
C26 C27 1.351(4) . ?
C26 H26A 0.9300 . ?
C11 C10 1.393(5) . ?
C11 H11A 0.9300 . ?
C28 C27 1.407(5) . ?
C28 H28A 0.9300 . ?
C39 C38 1.306(5) . ?
C39 C40 1.386(4) . ?
C39 H39A 0.9300 . ?
C27 C29 1.501(5) . ?
C10 C12 1.464(5) . ?
C46 C41 1.470(5) . ?
C46 H46A 0.9300 . ?
C40 C35 1.318(4) . ?
C40 H40A 0.9300 . ?
C35 C36 1.453(5) . ?
C35 C8 1.471(5) . ?
C2 C3 1.345(4) . ?
C2 C1 1.428(4) . ?
C2 H2B 0.9300 . ?
C1 C6 1.340(5) . ?
C1 C47 1.446(4) . ?
C12 C13 1.304(7) . ?
C12 C17 1.309(6) . ?
C23 C18 1.338(5) . ?
C23 C22 1.386(5) . ?
C23 H23A 0.9300 . ?
C18 C19 1.408(5) . ?
C18 C49 1.448(5) . ?
C29 C30 1.348(6) . ?
C29 C34 1.357(5) . ?
O10 H4 0.8200 . ?
O10 H3 0.863(7) . ?
C22 H22A 0.9300 . ?
C43 C42 1.397(5) . ?
C43 H43A 0.9300 . ?
C6 H6A 0.9300 . ?
C36 C37 1.337(5) . ?
C36 H36A 0.9300 . ?
C38 C37 1.407(5) . ?
C38 C41 1.480(4) . ?
C3 H3A 0.9300 . ?
C34 C33 1.389(5) . ?
C34 H34A 0.9300 . ?
O11 H6 0.8200 . ?
O11 H5 0.857(8) . ?
C41 C42 1.411(4) . ?
C42 H42A 0.9300 . ?
O7 C50 1.177(8) . ?
C37 H37A 0.9300 . ?
C19 C20 1.414(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C33 C32 1.364(6) . ?
C33 H33A 0.9300 . ?
C32 C31 1.438(7) . ?
C32 C50 1.498(6) . ?
O8 C50 1.390(7) . ?
C31 C30 1.294(6) . ?
C31 H31A 0.9300 . ?
O3 C48 1.460(7) . ?
C30 H30A 0.9300 . ?
C17 C16 1.406(7) . ?
C17 H17A 0.9300 . ?
C13 C14 1.435(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.329(6) . ?
C14 H14A 0.9300 . ?
O4 C48 0.919(8) . ?
O4 Zn2 2.000(5) 2_646 ?
C48 C15 1.778(6) . ?
C48 Zn2 2.320(5) 2_646 ?
C16 C15 1.339(7) . ?
C16 H16A 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
O1 Zn1 O6 125.33(10) . 3_566 ?
O1 Zn1 O10 109.94(12) . . ?
O6 Zn1 O10 115.13(11) 3_566 . ?
O1 Zn1 O9 95.97(11) . . ?
O6 Zn1 O9 103.06(10) 3_566 . ?
O10 Zn1 O9 102.07(11) . . ?
O7 Zn2 O11 102.4(2) . . ?
O7 Zn2 O4 140.9(2) . 2_656 ?
O11 Zn2 O4 89.9(2) . 2_656 ?
O7 Zn2 C48 128.03(17) . 2_656 ?
O11 Zn2 C48 112.92(18) . 2_656 ?
O4 Zn2 C48 23.1(2) 2_656 2_656 ?
C49 O6 Zn1 122.9(2) . 3_566 ?
C26 C25 N2 124.7(3) . . ?
C26 C25 C44 116.3(3) . . ?
N2 C25 C44 118.8(3) . . ?
Zn1 O9 H2 109.5 . . ?
Zn1 O9 H1 107.0(7) . . ?
H2 O9 H1 113.4 . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9B 119.0 . . ?
C10 C9 H9B 119.0 . . ?
C47 O1 Zn1 107.4(2) . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 C24 124.0(3) . . ?
C20 C21 C24 117.4(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C44 C45 C46 122.9(3) . . ?
C44 C45 H45A 118.5 . . ?
C46 C45 H45A 118.5 . . ?
N1 C7 C11 118.4(3) . . ?
N1 C7 C4 122.4(3) . . ?
C11 C7 C4 119.2(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C7 122.8(3) . . ?
C3 C4 C7 119.0(2) . . ?
C7 N1 C8 121.1(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 C25 122.1(3) . . ?
C43 C44 C25 118.6(3) . . ?
N2 C24 C28 117.5(3) . . ?
N2 C24 C21 122.8(3) . . ?
C28 C24 C21 119.0(3) . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 H26A 121.1 . . ?
C27 C26 H26A 121.1 . . ?
C7 C11 C10 121.4(3) . . ?
C7 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C27 C28 C24 117.2(3) . . ?
C27 C28 H28A 121.4 . . ?
C24 C28 H28A 121.4 . . ?
C38 C39 C40 117.8(3) . . ?
C38 C39 H39A 121.1 . . ?
C40 C39 H39A 121.1 . . ?
C26 C27 C28 123.4(3) . . ?
C26 C27 C29 117.4(3) . . ?
C28 C27 C29 119.2(3) . . ?
C24 N2 C25 118.9(3) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C12 118.8(3) . . ?
C11 C10 C12 123.5(4) . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C41 C46 H46A 120.1 . . ?
C35 C40 C39 125.7(3) . . ?
C35 C40 H40A 117.2 . . ?
C39 C40 H40A 117.2 . . ?
C40 C35 C36 116.1(3) . . ?
C40 C35 C8 126.4(3) . . ?
C36 C35 C8 117.4(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2B 118.8 . . ?
C1 C2 H2B 118.8 . . ?
C6 C1 C2 114.3(3) . . ?
C6 C1 C47 124.9(3) . . ?
C2 C1 C47 120.4(3) . . ?
C13 C12 C17 115.5(4) . . ?
C13 C12 C10 119.9(3) . . ?
C17 C12 C10 124.6(4) . . ?
C9 C8 N1 119.3(3) . . ?
C9 C8 C35 120.1(3) . . ?
N1 C8 C35 120.5(3) . . ?
C18 C23 C22 124.0(3) . . ?
C18 C23 H23A 118.0 . . ?
C22 C23 H23A 118.0 . . ?
C23 C18 C19 114.2(3) . . ?
C23 C18 C49 124.8(3) . . ?
C19 C18 C49 121.1(3) . . ?
C30 C29 C34 116.5(3) . . ?
C30 C29 C27 121.9(3) . . ?
C34 C29 C27 121.6(3) . . ?
Zn1 O10 H4 109.5 . . ?
Zn1 O10 H3 119.5(9) . . ?
H4 O10 H3 108.6 . . ?
C21 C22 C23 122.2(3) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C5 C6 C1 126.7(3) . . ?
C5 C6 H6A 116.6 . . ?
C1 C6 H6A 116.6 . . ?
C37 C36 C35 118.1(3) . . ?
C37 C36 H36A 121.0 . . ?
C35 C36 H36A 121.0 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 C41 122.1(3) . . ?
C37 C38 C41 117.6(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C29 C34 C33 120.5(3) . . ?
C29 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
Zn2 O11 H6 109.5 . . ?
Zn2 O11 H5 121.8(14) . . ?
H6 O11 H5 92.6 . . ?
C42 C41 C46 114.4(3) . . ?
C42 C41 C38 123.6(3) . . ?
C46 C41 C38 122.0(3) . . ?
C43 C42 C41 123.7(3) . . ?
C43 C42 H42A 118.1 . . ?
C41 C42 H42A 118.1 . . ?
C50 O7 Zn2 115.7(3) . . ?
C36 C37 C38 121.9(3) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C18 C19 C20 123.8(3) . . ?
C18 C19 H19A 118.1 . . ?
C20 C19 H19A 118.1 . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 H20A 121.4 . . ?
C19 C20 H20A 121.4 . . ?
C32 C33 C34 123.6(4) . . ?
C32 C33 H33A 118.2 . . ?
C34 C33 H33A 118.2 . . ?
C33 C32 C31 112.4(4) . . ?
C33 C32 C50 117.8(5) . . ?
C31 C32 C50 129.8(5) . . ?
O6 C49 O5 124.9(3) . . ?
O6 C49 C18 119.2(3) . . ?
O5 C49 C18 115.9(3) . . ?
C30 C31 C32 122.8(4) . . ?
C30 C31 H31A 118.6 . . ?
C32 C31 H31A 118.6 . . ?
C31 C30 C29 124.1(4) . . ?
C31 C30 H30A 117.9 . . ?
C29 C30 H30A 117.9 . . ?
C12 C17 C16 127.3(5) . . ?
C12 C17 H17A 116.3 . . ?
C16 C17 H17A 116.3 . . ?
O2 C47 O1 117.2(3) . . ?
O2 C47 C1 121.3(3) . . ?
O1 C47 C1 121.0(3) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C48 O4 Zn2 98.4(4) . 2_646 ?
O7 C50 O8 124.7(4) . . ?
O7 C50 C32 123.0(5) . . ?
O8 C50 C32 112.0(5) . . ?
O4 C48 O3 142.3(5) . . ?
O4 C48 C15 123.7(5) . . ?
O3 C48 C15 93.9(4) . . ?
O4 C48 Zn2 58.5(4) . 2_646 ?
O3 C48 Zn2 83.9(2) . 2_646 ?
C15 C48 Zn2 174.6(4) . 2_646 ?
C15 C16 C17 115.7(5) . . ?
C15 C16 H16A 122.1 . . ?
C17 C16 H16A 122.1 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C48 109.3(4) . . ?
C16 C15 C48 129.9(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
C6 C5 C4 C3 2.8(5) . . . . ?
C6 C5 C4 C7 -179.2(3) . . . . ?
N1 C7 C4 C5 138.5(4) . . . . ?
C11 C7 C4 C5 -41.3(5) . . . . ?
N1 C7 C4 C3 -43.5(5) . . . . ?
C11 C7 C4 C3 136.7(4) . . . . ?
C11 C7 N1 C8 -0.1(5) . . . . ?
C4 C7 N1 C8 -179.8(3) . . . . ?
C46 C45 C44 C43 1.5(6) . . . . ?
C46 C45 C44 C25 178.4(3) . . . . ?
C26 C25 C44 C45 -159.0(3) . . . . ?
N2 C25 C44 C45 25.8(5) . . . . ?
C26 C25 C44 C43 17.9(5) . . . . ?
N2 C25 C44 C43 -157.4(3) . . . . ?
C22 C21 C24 N2 138.6(4) . . . . ?
C20 C21 C24 N2 -47.7(5) . . . . ?
C22 C21 C24 C28 -31.9(5) . . . . ?
C20 C21 C24 C28 141.8(4) . . . . ?
N2 C25 C26 C27 -0.7(5) . . . . ?
C44 C25 C26 C27 -175.7(3) . . . . ?
N1 C7 C11 C10 -0.3(5) . . . . ?
C4 C7 C11 C10 179.5(3) . . . . ?
N2 C24 C28 C27 5.3(5) . . . . ?
C21 C24 C28 C27 176.3(3) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C25 C26 C27 C29 177.5(3) . . . . ?
C24 C28 C27 C26 -0.5(5) . . . . ?
C24 C28 C27 C29 -179.9(3) . . . . ?
C28 C24 N2 C25 -7.7(5) . . . . ?
C21 C24 N2 C25 -178.4(3) . . . . ?
C26 C25 N2 C24 5.7(5) . . . . ?
C44 C25 N2 C24 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C8 C9 C10 C12 179.0(4) . . . . ?
C7 C11 C10 C9 0.4(6) . . . . ?
C7 C11 C10 C12 -178.8(4) . . . . ?
C44 C45 C46 C41 0.2(6) . . . . ?
C38 C39 C40 C35 0.0(5) . . . . ?
C39 C40 C35 C36 -2.8(5) . . . . ?
C39 C40 C35 C8 179.5(3) . . . . ?
C3 C2 C1 C6 -2.8(5) . . . . ?
C3 C2 C1 C47 -175.6(4) . . . . ?
C9 C10 C12 C13 172.5(5) . . . . ?
C11 C10 C12 C13 -8.3(7) . . . . ?
C9 C10 C12 C17 -9.2(7) . . . . ?
C11 C10 C12 C17 170.0(5) . . . . ?
C10 C9 C8 N1 -0.2(5) . . . . ?
C10 C9 C8 C35 -177.5(3) . . . . ?
C7 N1 C8 C9 0.3(5) . . . . ?
C7 N1 C8 C35 177.7(3) . . . . ?
C40 C35 C8 C9 -161.1(4) . . . . ?
C36 C35 C8 C9 21.3(5) . . . . ?
C40 C35 C8 N1 21.5(5) . . . . ?
C36 C35 C8 N1 -156.1(3) . . . . ?
C22 C23 C18 C19 0.3(6) . . . . ?
C22 C23 C18 C49 -178.7(4) . . . . ?
C26 C27 C29 C30 -11.1(6) . . . . ?
C28 C27 C29 C30 168.3(4) . . . . ?
C26 C27 C29 C34 169.7(4) . . . . ?
C28 C27 C29 C34 -10.9(6) . . . . ?
C20 C21 C22 C23 5.7(6) . . . . ?
C24 C21 C22 C23 179.3(3) . . . . ?
C18 C23 C22 C21 -3.7(6) . . . . ?
C45 C44 C43 C42 -1.3(6) . . . . ?
C25 C44 C43 C42 -178.3(4) . . . . ?
C4 C5 C6 C1 -6.4(6) . . . . ?
C2 C1 C6 C5 6.2(6) . . . . ?
C47 C1 C6 C5 178.6(4) . . . . ?
C40 C35 C36 C37 3.7(6) . . . . ?
C8 C35 C36 C37 -178.4(4) . . . . ?
C40 C39 C38 C37 2.0(6) . . . . ?
C40 C39 C38 C41 -179.8(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C7 C4 C3 C2 -178.0(3) . . . . ?
C30 C29 C34 C33 1.0(7) . . . . ?
C27 C29 C34 C33 -179.8(4) . . . . ?
C45 C46 C41 C42 -2.0(5) . . . . ?
C45 C46 C41 C38 178.7(3) . . . . ?
C39 C38 C41 C42 142.5(4) . . . . ?
C37 C38 C41 C42 -39.2(6) . . . . ?
C39 C38 C41 C46 -38.3(6) . . . . ?
C37 C38 C41 C46 140.0(4) . . . . ?
C44 C43 C42 C41 -0.6(6) . . . . ?
C46 C41 C42 C43 2.2(6) . . . . ?
C38 C41 C42 C43 -178.5(4) . . . . ?
C35 C36 C37 C38 -2.0(7) . . . . ?
C39 C38 C37 C36 -0.9(7) . . . . ?
C41 C38 C37 C36 -179.2(4) . . . . ?
C23 C18 C19 C20 0.9(6) . . . . ?
C49 C18 C19 C20 179.9(4) . . . . ?
C22 C21 C20 C19 -4.4(6) . . . . ?
C24 C21 C20 C19 -178.4(4) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C29 C34 C33 C32 -0.5(8) . . . . ?
C34 C33 C32 C31 -1.4(8) . . . . ?
C34 C33 C32 C50 -179.9(6) . . . . ?
Zn1 O6 C49 O5 -1.3(6) 3_566 . . . ?
Zn1 O6 C49 C18 179.4(3) 3_566 . . . ?
C23 C18 C49 O6 172.7(4) . . . . ?
C19 C18 C49 O6 -6.2(6) . . . . ?
C23 C18 C49 O5 -6.6(6) . . . . ?
C19 C18 C49 O5 174.5(4) . . . . ?
C33 C32 C31 C30 3.0(9) . . . . ?
C50 C32 C31 C30 -178.8(7) . . . . ?
C32 C31 C30 C29 -2.7(10) . . . . ?
C34 C29 C30 C31 0.6(9) . . . . ?
C27 C29 C30 C31 -178.6(5) . . . . ?
C13 C12 C17 C16 8.2(9) . . . . ?
C10 C12 C17 C16 -170.1(6) . . . . ?
Zn1 O1 C47 O2 9.1(5) . . . . ?
Zn1 O1 C47 C1 -179.5(3) . . . . ?
C6 C1 C47 O2 176.6(4) . . . . ?
C2 C1 C47 O2 -11.4(6) . . . . ?
C6 C1 C47 O1 5.6(7) . . . . ?
C2 C1 C47 O1 177.5(4) . . . . ?
C17 C12 C13 C14 -1.8(8) . . . . ?
C10 C12 C13 C14 176.6(5) . . . . ?
C12 C13 C14 C15 -5.5(9) . . . . ?
Zn2 O7 C50 O8 -4.7(10) . . . . ?
Zn2 O7 C50 C32 -177.7(5) . . . . ?
C33 C32 C50 O7 -15.0(10) . . . . ?
C31 C32 C50 O7 166.8(7) . . . . ?
C33 C32 C50 O8 171.2(5) . . . . ?
C31 C32 C50 O8 -7.0(10) . . . . ?
Zn2 O4 C48 O3 -2.4(12) 2_646 . . . ?
Zn2 O4 C48 C15 174.1(4) 2_646 . . . ?
C12 C17 C16 C15 -7.0(10) . . . . ?
C13 C14 C15 C16 6.7(9) . . . . ?
C13 C14 C15 C48 172.7(5) . . . . ?
C17 C16 C15 C14 -1.0(9) . . . . ?
C17 C16 C15 C48 -163.7(5) . . . . ?
O4 C48 C15 C14 -7.0(9) . . . . ?
O3 C48 C15 C14 170.9(5) . . . . ?
O4 C48 C15 C16 157.0(8) . . . . ?
O3 C48 C15 C16 -25.1(8) . . . . ?

_refine_diff_density_max         2.175
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.192



#===END

