# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1943098'
loop_
_audit_author_name
_audit_author_address
Zn
;SUST
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 N2 O26 Zn5, C2 H8 N'
_chemical_formula_sum            'C46 H38 N3 O26 Zn5'
_chemical_formula_weight         1375.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   30.2857(13)
_cell_length_b                   16.9980(7)
_cell_length_c                   28.4898(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.403(2)
_cell_angle_gamma                90
_cell_volume                     14601.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0806 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8778. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9001
_reflns_number_total             14346
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         5.505
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1335
_refine_ls_restrained_S_all      1.051
_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)+(0.1894P)²+771.9362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3646
_refine_ls_wR_factor_ref         0.3997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-O25 = C40-O26
 1.21 with sigma of 0.01
 C37-N1 = C40-N2
 1.37 with sigma of 0.01
 N1-C38 = N1-C39 = N2-C41 = N2-C42 = N3-C44 = N3-C45
 1.45 with sigma of 0.01
 N1-O25 = N2-O26
 2.23 with sigma of 0.02
 C37-C38 = C37-C39 = C40-C41 = C40-C42
 2.44 with sigma of 0.02
 C38-C39 = C41-C42 = C44-C45
 2.51 with sigma of 0.02
 C39-O25 = C41-O26
 2.71 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C42) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(N2) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(C2) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
4.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C13(H13), C15(H15), C20(H20), C22(H22),
 C24(H24), C29(H29), C31(H31), C33(H33)
4.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.32428(5) 0.68323(8) 0.73077(6) 0.0311(4) Uani 1 1 d . . . . .
Zn2 Zn 0.35866(5) 0.86491(9) 0.69438(5) 0.0311(4) Uani 1 1 d . . . . .
Zn3 Zn 0.52112(5) 0.35971(8) 0.59206(5) 0.0298(4) Uani 1 1 d . . . . .
Zn4 Zn 0.43025(5) 0.82485(9) 0.41941(6) 0.0348(4) Uani 1 1 d . . . . .
Zn5 Zn 0.27399(5) 0.67466(8) 0.99150(5) 0.0299(4) Uani 1 1 d . . . . .
O1 O 0.3638(5) 0.6740(8) 0.6811(4) 0.071(4) Uani 1 1 d . . . . .
O2 O 0.3762(4) 0.7934(7) 0.6489(4) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.4977(4) 0.4644(5) 0.5804(4) 0.048(3) Uani 1 1 d . . . . .
O4 O 0.4698(6) 0.4593(8) 0.6480(4) 0.081(5) Uani 1 1 d . . . . .
O5 O 0.4241(4) 0.7678(7) 0.4811(4) 0.055(3) Uani 1 1 d . . . . .
O6 O 0.4485(6) 0.6520(10) 0.4633(6) 0.095(5) Uani 1 1 d . U . . .
O7 O 0.3817(3) 0.8529(7) 0.7600(3) 0.045(3) Uani 1 1 d . . . . .
O8 O 0.3425(4) 0.7530(6) 0.7849(4) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.2959(4) 0.7575(8) 0.9479(5) 0.068(4) Uani 1 1 d . . . . .
O10 O 0.2627(4) 0.8730(8) 0.9604(4) 0.064(3) Uani 1 1 d . . . . .
O11 O 0.3780(6) 1.0909(8) 0.9315(6) 0.100(6) Uani 1 1 d . . . . .
O12 O 0.4156(5) 1.0759(8) 0.8713(7) 0.091(5) Uani 1 1 d . . . . .
O13 O 0.5658(4) 0.3503(7) 0.6429(4) 0.055(3) Uani 1 1 d . . . . .
O14 O 0.6092(3) 0.2485(6) 0.6233(4) 0.047(3) Uani 1 1 d . . . . .
O15 O 0.6306(5) 0.5754(7) 0.7243(6) 0.088(5) Uani 1 1 d . . . . .
O16 O 0.7005(4) 0.5789(6) 0.7531(5) 0.062(3) Uani 1 1 d . . . . .
O17 O 0.7952(3) 0.3588(6) 0.7070(5) 0.051(3) Uani 1 1 d . . . . .
O18 O 0.7680(3) 0.2381(5) 0.7063(4) 0.041(2) Uani 1 1 d . . . . .
O19 O 0.4721(4) 0.2885(7) 0.5875(6) 0.088(5) Uani 1 1 d . . . . .
O20 O 0.5106(3) 0.1842(7) 0.6086(5) 0.062(4) Uani 1 1 d . . . . .
O21 O 0.4233(5) -0.0392(8) 0.6748(6) 0.095(6) Uani 1 1 d . . . . .
O22 O 0.3522(4) -0.0367(6) 0.6607(5) 0.065(4) Uani 1 1 d . . . . .
O23 O 0.2795(3) 0.1575(7) 0.5557(4) 0.053(3) Uani 1 1 d . . . . .
O24 O 0.3134(4) 0.2718(6) 0.5439(4) 0.053(3) Uani 1 1 d . . . . .
O25 O 0.4774(7) 0.8950(14) 0.4717(8) 0.145(8) Uani 1 1 d D U . . .
O26 O 0.3170(4) 0.5922(8) 0.9790(5) 0.076(4) Uani 1 1 d D . . . .
N1 N 0.5093(9) 0.8919(18) 0.5459(8) 0.169(12) Uani 1 1 d D U . . .
N2 N 0.3803(6) 0.5824(19) 0.9449(8) 0.152(11) Uani 1 1 d D U . . .
C1 C 0.4051(5) 0.6777(9) 0.6159(5) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.4095(5) 0.7110(7) 0.5729(5) 0.035(3) Uani 1 1 d . U . . .
H2 H 0.3963 0.7592 0.5649 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4340(5) 0.6715(8) 0.5413(5) 0.042(4) Uani 1 1 d . . . . .
C4 C 0.4554(5) 0.6012(8) 0.5535(5) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.4715 0.5757 0.5318 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4529(5) 0.5684(8) 0.5983(5) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.4275(5) 0.6072(9) 0.6290(5) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.4253 0.5864 0.6589 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3796(5) 0.7156(9) 0.6526(5) 0.043(4) Uani 1 1 d . . . . .
C8 C 0.4370(6) 0.7016(9) 0.4929(6) 0.051(4) Uani 1 1 d . . . . .
C9 C 0.4753(5) 0.4914(8) 0.6110(5) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.3209(5) 0.8672(9) 0.9084(5) 0.043(4) Uani 1 1 d . . . . .
C11 C 0.3379(5) 0.9424(9) 0.9157(5) 0.047(4) Uani 1 1 d . . . . .
H11 H 0.3305 0.9714 0.9415 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3654(5) 0.9743(8) 0.8858(5) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.3739(5) 0.9342(8) 0.8450(5) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.3918 0.9568 0.8239 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3556(5) 0.8607(8) 0.8359(4) 0.033(3) Uani 1 1 d . . . . .
C15 C 0.3288(5) 0.8276(8) 0.8671(5) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.3160 0.7786 0.8606 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2915(5) 0.8281(9) 0.9417(5) 0.038(3) Uani 1 1 d . U . . .
C17 C 0.3879(6) 1.0526(9) 0.8966(6) 0.049(4) Uani 1 1 d . . . . .
C18 C 0.3599(5) 0.8191(9) 0.7896(5) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.6415(5) 0.3479(7) 0.6727(5) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.6374(5) 0.4247(8) 0.6908(5) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.6100 0.4498 0.6868 0.042 Uiso 1 1 calc R . . . .
C21 C 0.6724(5) 0.4627(8) 0.7140(5) 0.041(3) Uani 1 1 d . . . . .
C22 C 0.7144(5) 0.4258(7) 0.7190(5) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.7390 0.4524 0.7333 0.042 Uiso 1 1 calc R . . . .
C23 C 0.7190(5) 0.3478(7) 0.7022(5) 0.031(3) Uani 1 1 d . . . . .
C24 C 0.6826(4) 0.3104(7) 0.6788(5) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.6856 0.2599 0.6671 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6028(5) 0.3115(7) 0.6444(5) 0.034(3) Uani 1 1 d . . . . .
C26 C 0.6668(5) 0.5454(8) 0.7325(5) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.7638(5) 0.3120(8) 0.7063(6) 0.042(4) Uani 1 1 d . . . . .
C28 C 0.4325(5) 0.1763(8) 0.6042(6) 0.039(3) Uani 1 1 d . . . . .
C29 C 0.4313(5) 0.1052(8) 0.6270(5) 0.041(4) Uani 1 1 d . . . . .
H29 H 0.4578 0.0829 0.6398 0.049 Uiso 1 1 calc R . . . .
C30 C 0.3922(4) 0.0659(8) 0.6315(5) 0.034(3) Uani 1 1 d . . . . .
C31 C 0.3538(5) 0.0992(8) 0.6102(5) 0.036(3) Uani 1 1 d . . . . .
H31 H 0.3268 0.0737 0.6123 0.043 Uiso 1 1 calc R . . . .
C32 C 0.3545(5) 0.1700(9) 0.5856(5) 0.038(3) Uani 1 1 d . . . . .
C33 C 0.3935(5) 0.2086(8) 0.5836(6) 0.041(4) Uani 1 1 d . . . . .
H33 H 0.3940 0.2570 0.5684 0.049 Uiso 1 1 calc R . . . .
C34 C 0.4756(5) 0.2180(10) 0.5993(6) 0.049(4) Uani 1 1 d . . . . .
C35 C 0.3900(6) -0.0077(9) 0.6588(6) 0.047(4) Uani 1 1 d . . . . .
C36 C 0.3119(5) 0.2023(9) 0.5604(5) 0.040(3) Uani 1 1 d . . . . .
C37 C 0.4743(8) 0.9081(18) 0.5131(8) 0.119(10) Uani 1 1 d D U . . .
C38 C 0.5033(15) 0.901(3) 0.5957(8) 0.25(3) Uani 1 1 d D U . . .
H38A H 0.5303 0.8880 0.6143 0.371 Uiso 1 1 calc R . . . .
H38B H 0.4956 0.9550 0.6017 0.371 Uiso 1 1 calc R . . . .
H38C H 0.4799 0.8673 0.6039 0.371 Uiso 1 1 calc R . . . .
C39 C 0.5453(11) 0.843(3) 0.5325(12) 0.23(2) Uani 1 1 d D U . . .
H39A H 0.5671 0.8367 0.5589 0.352 Uiso 1 1 calc R . . . .
H39B H 0.5338 0.7920 0.5228 0.352 Uiso 1 1 calc R . . . .
H39C H 0.5586 0.8670 0.5068 0.352 Uiso 1 1 calc R . . . .
C40 C 0.3351(6) 0.585(2) 0.9430(6) 0.130(11) Uani 1 1 d D U . . .
C41 C 0.4064(6) 0.582(3) 0.9904(10) 0.21(2) Uani 1 1 d D U . . .
H41A H 0.4374 0.5801 0.9858 0.308 Uiso 1 1 calc R . . . .
H41B H 0.4005 0.6296 1.0072 0.308 Uiso 1 1 calc R . . . .
H41C H 0.3986 0.5374 1.0083 0.308 Uiso 1 1 calc R . . . .
C42 C 0.4024(11) 0.583(3) 0.9018(11) 0.24(3) Uani 1 1 d D U . . .
H42A H 0.4339 0.5803 0.9096 0.366 Uiso 1 1 calc R . . . .
H42B H 0.3929 0.5379 0.8830 0.366 Uiso 1 1 calc R . . . .
H42C H 0.3950 0.6300 0.8845 0.366 Uiso 1 1 calc R . . . .
N3 N 0.3326(14) 0.205(2) 0.7128(13) 0.216(17) Uani 1 1 d D U . . .
H3A H 0.3308 0.2063 0.7438 0.259 Uiso 1 1 calc R . . . .
H3B H 0.3449 0.1592 0.7062 0.259 Uiso 1 1 calc R . . . .
C44 C 0.3623(14) 0.267(3) 0.701(2) 0.28(3) Uani 1 1 d D U . . .
H44A H 0.3908 0.2604 0.7183 0.426 Uiso 1 1 calc R . . . .
H44B H 0.3656 0.2658 0.6677 0.426 Uiso 1 1 calc R . . . .
H44C H 0.3502 0.3174 0.7087 0.426 Uiso 1 1 calc R . . . .
C45 C 0.2877(13) 0.207(3) 0.6894(19) 0.25(3) Uani 1 1 d D U . . .
H45A H 0.2712 0.1628 0.6999 0.372 Uiso 1 1 calc R . . . .
H45B H 0.2734 0.2548 0.6969 0.372 Uiso 1 1 calc R . . . .
H45C H 0.2888 0.2032 0.6559 0.372 Uiso 1 1 calc R . . . .
C46 C 0.3160(15) 0.592(3) 0.8905(16) 0.198(19) Uiso 1 1 d . . . . .
H46A H 0.2864 0.6130 0.8889 0.297 Uiso 1 1 calc GR . . . .
H46B H 0.3156 0.5415 0.8759 0.297 Uiso 1 1 calc GR . . . .
H46C H 0.3343 0.6273 0.8742 0.297 Uiso 1 1 calc GR . . . .
C47 C 0.4361(14) 0.946(3) 0.5320(16) 0.187(18) Uiso 1 1 d . . . . .
H47A H 0.4290 0.9939 0.5149 0.281 Uiso 1 1 calc GR . . . .
H47B H 0.4433 0.9581 0.5647 0.281 Uiso 1 1 calc GR . . . .
H47C H 0.4110 0.9113 0.5285 0.281 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.943(11) . ?
Zn1 O8 1.982(10) . ?
Zn1 O16 1.997(11) 2_656 ?
Zn1 O18 2.009(9) 3_455 ?
Zn1 C26 2.571(13) 2_656 ?
Zn2 O2 1.888(12) . ?
Zn2 O7 1.944(10) . ?
Zn2 O17 1.990(9) 3_455 ?
Zn2 O22 1.930(10) 1_565 ?
Zn3 O3 1.933(9) . ?
Zn3 O6 1.909(18) 5_666 ?
Zn3 O13 1.894(12) . ?
Zn3 O19 1.909(12) . ?
Zn4 O5 2.032(11) . ?
Zn4 O11 2.187(15) 6_575 ?
Zn4 O12 2.193(15) 6_575 ?
Zn4 O14 2.048(10) 5_666 ?
Zn4 O20 2.035(11) 5_666 ?
Zn4 O25 2.30(2) . ?
Zn4 C17 2.500(16) 6_575 ?
Zn5 Zn5 3.007(3) 7_567 ?
Zn5 O9 2.031(12) . ?
Zn5 O10 2.014(12) 7_567 ?
Zn5 O23 2.026(10) 4_556 ?
Zn5 O24 2.037(10) 6_566 ?
Zn5 O26 1.969(11) . ?
O1 C7 1.211(19) . ?
O2 C7 1.330(18) . ?
O3 C9 1.243(18) . ?
O4 C9 1.212(19) . ?
O5 C8 1.229(18) . ?
O6 Zn3 1.909(18) 5_666 ?
O6 C8 1.26(2) . ?
O7 C18 1.259(17) . ?
O8 C18 1.242(18) . ?
O9 C16 1.218(19) . ?
O10 Zn5 2.014(12) 7_567 ?
O10 C16 1.310(19) . ?
O11 Zn4 2.187(15) 6_576 ?
O11 C17 1.25(2) . ?
O12 Zn4 2.193(15) 6_576 ?
O12 C17 1.22(2) . ?
O13 C25 1.297(17) . ?
O14 Zn4 2.048(10) 5_666 ?
O14 C25 1.253(16) . ?
O15 C26 1.212(18) . ?
O16 Zn1 1.997(11) 2_656 ?
O16 C26 1.265(18) . ?
O17 Zn2 1.990(9) 3_545 ?
O17 C27 1.240(16) . ?
O18 Zn1 2.009(9) 3_545 ?
O18 C27 1.262(16) . ?
O19 C34 1.246(19) . ?
O20 Zn4 2.035(11) 5_666 ?
O20 C34 1.211(17) . ?
O21 C35 1.19(2) . ?
O22 Zn2 1.930(10) 1_545 ?
O22 C35 1.25(2) . ?
O23 Zn5 2.026(10) 4_546 ?
O23 C36 1.240(18) . ?
O24 Zn5 2.037(10) 6_565 ?
O24 C36 1.274(18) . ?
O25 C37 1.213(10) . ?
O26 C40 1.212(10) . ?
N1 C37 1.374(9) . ?
N1 C38 1.455(9) . ?
N1 C39 1.453(10) . ?
N2 C40 1.368(9) . ?
N2 C41 1.454(9) . ?
N2 C42 1.451(9) . ?
C1 C2 1.37(2) . ?
C1 C6 1.41(2) . ?
C1 C7 1.501(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(19) . ?
C3 C4 1.389(18) . ?
C3 C8 1.48(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C6 1.384(19) . ?
C5 C9 1.503(18) . ?
C6 H6 0.9300 . ?
C10 C11 1.386(19) . ?
C10 C15 1.40(2) . ?
C10 C16 1.514(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.36(2) . ?
C12 C13 1.39(2) . ?
C12 C17 1.51(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(18) . ?
C14 C15 1.380(18) . ?
C14 C18 1.512(19) . ?
C15 H15 0.9300 . ?
C17 Zn4 2.500(16) 6_576 ?
C19 C20 1.413(18) . ?
C19 C24 1.394(18) . ?
C19 C25 1.494(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.36(2) . ?
C21 C22 1.414(19) . ?
C21 C26 1.516(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.421(17) . ?
C23 C24 1.387(19) . ?
C23 C27 1.48(2) . ?
C24 H24 0.9300 . ?
C26 Zn1 2.571(13) 2_656 ?
C28 C29 1.374(19) . ?
C28 C33 1.382(19) . ?
C28 C34 1.505(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.38(2) . ?
C30 C31 1.382(19) . ?
C30 C35 1.479(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.39(2) . ?
C32 C33 1.359(19) . ?
C32 C36 1.52(2) . ?
C33 H33 0.9300 . ?
C37 C47 1.47(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C46 1.56(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C44 1.452(10) . ?
N3 C45 1.459(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O8 118.0(6) . . ?
O1 Zn1 O16 111.5(6) . 2_656 ?
O1 Zn1 O18 110.2(5) . 3_455 ?
O1 Zn1 C26 100.0(5) . 2_656 ?
O8 Zn1 O16 115.9(5) . 2_656 ?
O8 Zn1 O18 99.0(4) . 3_455 ?
O8 Zn1 C26 102.6(5) . 2_656 ?
O16 Zn1 O18 99.6(4) 2_656 3_455 ?
O16 Zn1 C26 28.8(5) 2_656 2_656 ?
O18 Zn1 C26 128.2(4) 3_455 2_656 ?
O2 Zn2 O7 119.6(5) . . ?
O2 Zn2 O17 115.4(5) . 3_455 ?
O2 Zn2 O22 103.8(5) . 1_565 ?
O7 Zn2 O17 95.0(5) . 3_455 ?
O22 Zn2 O7 125.4(6) 1_565 . ?
O22 Zn2 O17 94.6(5) 1_565 3_455 ?
O6 Zn3 O3 98.7(6) 5_666 . ?
O6 Zn3 O19 108.0(8) 5_666 . ?
O13 Zn3 O3 115.7(5) . . ?
O13 Zn3 O6 105.0(6) . 5_666 ?
O13 Zn3 O19 119.5(6) . . ?
O19 Zn3 O3 107.6(5) . . ?
O5 Zn4 O11 92.8(5) . 6_575 ?
O5 Zn4 O12 151.4(5) . 6_575 ?
O5 Zn4 O14 97.4(5) . 5_666 ?
O5 Zn4 O20 117.3(5) . 5_666 ?
O5 Zn4 O25 77.8(7) . . ?
O5 Zn4 C17 122.4(5) . 6_575 ?
O11 Zn4 O12 59.2(6) 6_575 6_575 ?
O11 Zn4 O25 88.4(8) 6_575 . ?
O11 Zn4 C17 30.0(6) 6_575 6_575 ?
O12 Zn4 O25 94.7(7) 6_575 . ?
O12 Zn4 C17 29.3(6) 6_575 6_575 ?
O14 Zn4 O11 95.8(6) 5_666 6_575 ?
O14 Zn4 O12 91.4(5) 5_666 6_575 ?
O14 Zn4 O25 173.7(6) 5_666 . ?
O14 Zn4 C17 95.5(5) 5_666 6_575 ?
O20 Zn4 O11 142.1(6) 5_666 6_575 ?
O20 Zn4 O12 87.0(5) 5_666 6_575 ?
O20 Zn4 O14 102.0(5) 5_666 5_666 ?
O20 Zn4 O25 77.1(7) 5_666 . ?
O20 Zn4 C17 114.3(5) 5_666 6_575 ?
O25 Zn4 C17 90.5(7) . 6_575 ?
O9 Zn5 Zn5 72.4(4) . 7_567 ?
O9 Zn5 O24 86.3(5) . 6_566 ?
O10 Zn5 Zn5 85.8(4) 7_567 7_567 ?
O10 Zn5 O9 158.2(6) 7_567 . ?
O10 Zn5 O23 86.3(5) 7_567 4_556 ?
O10 Zn5 O24 90.2(5) 7_567 6_566 ?
O23 Zn5 Zn5 82.0(3) 4_556 7_567 ?
O23 Zn5 O9 88.9(5) 4_556 . ?
O23 Zn5 O24 158.1(4) 4_556 6_566 ?
O24 Zn5 Zn5 76.1(3) 6_566 7_567 ?
O26 Zn5 Zn5 166.8(5) . 7_567 ?
O26 Zn5 O9 97.1(6) . . ?
O26 Zn5 O10 104.7(6) . 7_567 ?
O26 Zn5 O23 106.2(5) . 4_556 ?
O26 Zn5 O24 95.6(5) . 6_566 ?
C7 O1 Zn1 138.7(11) . . ?
C7 O2 Zn2 127.7(10) . . ?
C9 O3 Zn3 115.8(9) . . ?
C8 O5 Zn4 128.4(11) . . ?
C8 O6 Zn3 143.7(15) . 5_666 ?
C18 O7 Zn2 121.9(10) . . ?
C18 O8 Zn1 135.2(10) . . ?
C16 O9 Zn5 137.2(12) . . ?
C16 O10 Zn5 118.3(10) . 7_567 ?
C17 O11 Zn4 89.0(12) . 6_576 ?
C17 O12 Zn4 89.4(12) . 6_576 ?
C25 O13 Zn3 128.4(9) . . ?
C25 O14 Zn4 134.1(9) . 5_666 ?
C26 O16 Zn1 101.7(9) . 2_656 ?
C27 O17 Zn2 141.7(10) . 3_545 ?
C27 O18 Zn1 123.1(9) . 3_545 ?
C34 O19 Zn3 123.0(11) . . ?
C34 O20 Zn4 137.2(11) . 5_666 ?
C35 O22 Zn2 108.1(10) . 1_545 ?
C36 O23 Zn5 124.0(10) . 4_546 ?
C36 O24 Zn5 130.2(10) . 6_565 ?
C37 O25 Zn4 129(2) . . ?
C40 O26 Zn5 125.4(19) . . ?
C37 N1 C38 118.7(15) . . ?
C37 N1 C39 119.1(13) . . ?
C39 N1 C38 119.1(14) . . ?
C40 N2 C41 119.6(11) . . ?
C40 N2 C42 120.4(14) . . ?
C42 N2 C41 119.9(13) . . ?
C2 C1 C6 120.2(12) . . ?
C2 C1 C7 123.1(13) . . ?
C6 C1 C7 116.5(13) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(12) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C8 121.3(12) . . ?
C4 C3 C2 121.1(13) . . ?
C4 C3 C8 117.6(13) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(13) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C9 120.2(13) . . ?
C6 C5 C4 117.8(12) . . ?
C6 C5 C9 121.9(13) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(13) . . ?
C5 C6 H6 119.3 . . ?
O1 C7 O2 127.0(14) . . ?
O1 C7 C1 118.6(14) . . ?
O2 C7 C1 114.4(14) . . ?
O5 C8 O6 121.9(16) . . ?
O5 C8 C3 121.7(13) . . ?
O6 C8 C3 115.9(14) . . ?
O3 C9 C5 114.6(13) . . ?
O4 C9 O3 125.0(14) . . ?
O4 C9 C5 120.3(14) . . ?
C11 C10 C15 118.7(13) . . ?
C11 C10 C16 122.9(13) . . ?
C15 C10 C16 118.3(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(15) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.0(13) . . ?
C11 C12 C17 120.9(15) . . ?
C13 C12 C17 119.1(14) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(13) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C18 121.4(12) . . ?
C15 C14 C13 119.9(13) . . ?
C15 C14 C18 118.4(12) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(12) . . ?
C14 C15 H15 119.8 . . ?
O9 C16 O10 125.7(14) . . ?
O9 C16 C10 117.4(14) . . ?
O10 C16 C10 116.9(13) . . ?
O11 C17 Zn4 61.0(10) . 6_576 ?
O11 C17 C12 118.9(16) . . ?
O12 C17 Zn4 61.3(10) . 6_576 ?
O12 C17 O11 122.1(16) . . ?
O12 C17 C12 119.0(16) . . ?
C12 C17 Zn4 174.7(12) . 6_576 ?
O7 C18 C14 117.7(13) . . ?
O8 C18 O7 125.7(14) . . ?
O8 C18 C14 116.6(13) . . ?
C20 C19 C25 119.2(12) . . ?
C24 C19 C20 119.0(12) . . ?
C24 C19 C25 121.6(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(13) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.5(12) . . ?
C20 C21 C26 120.1(13) . . ?
C22 C21 C26 120.3(13) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(12) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C27 118.3(12) . . ?
C24 C23 C22 119.4(12) . . ?
C24 C23 C27 122.0(11) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(11) . . ?
C23 C24 H24 119.7 . . ?
O13 C25 C19 116.1(11) . . ?
O14 C25 O13 126.3(13) . . ?
O14 C25 C19 117.5(12) . . ?
O15 C26 Zn1 75.7(9) . 2_656 ?
O15 C26 O16 125.2(13) . . ?
O15 C26 C21 116.9(14) . . ?
O16 C26 Zn1 49.5(7) . 2_656 ?
O16 C26 C21 117.8(13) . . ?
C21 C26 Zn1 167.4(11) . 2_656 ?
O17 C27 O18 124.0(14) . . ?
O17 C27 C23 115.8(12) . . ?
O18 C27 C23 120.1(12) . . ?
C29 C28 C33 119.4(13) . . ?
C29 C28 C34 121.4(13) . . ?
C33 C28 C34 119.2(12) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(13) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 117.2(12) . . ?
C29 C30 C35 122.8(13) . . ?
C31 C30 C35 120.0(13) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(13) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C36 119.8(13) . . ?
C33 C32 C31 119.5(13) . . ?
C33 C32 C36 120.6(13) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.1(12) . . ?
C32 C33 H33 119.9 . . ?
O19 C34 C28 115.2(13) . . ?
O20 C34 O19 124.5(14) . . ?
O20 C34 C28 120.3(13) . . ?
O21 C35 O22 123.4(14) . . ?
O21 C35 C30 120.1(15) . . ?
O22 C35 C30 116.2(14) . . ?
O23 C36 O24 125.8(14) . . ?
O23 C36 C32 117.2(13) . . ?
O24 C36 C32 116.9(13) . . ?
O25 C37 N1 119.9(14) . . ?
O25 C37 C47 125(2) . . ?
N1 C37 C47 115(2) . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O26 C40 N2 120.0(14) . . ?
O26 C40 C46 131(2) . . ?
N2 C40 C46 109(2) . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H3A N3 H3B 107.3 . . ?
C44 N3 H3A 108.1 . . ?
C44 N3 H3B 108.1 . . ?
C44 N3 C45 116.8(17) . . ?
C45 N3 H3A 108.1 . . ?
C45 N3 H3B 108.1 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C47 H47A 109.5 . . ?
C37 C47 H47B 109.5 . . ?
C37 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1943112'
loop_
_audit_author_name
_audit_author_address
Mn
;SUST
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C9 H3 Mn O6, C4 H9 N O, C2 H8 N'
_chemical_formula_sum            'C15 H20 Mn N2 O7'
_chemical_formula_weight         395.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4648(3)
_cell_length_b                   16.2782(6)
_cell_length_c                   11.5458(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.104(2)
_cell_angle_gamma                90
_cell_volume                     1765.20(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0806 before and 0.0685 after correction. The Ratio of minimum to maximum transmission is 0.8778. The λ/2 correction factor is Not present'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3431
_reflns_number_total             4396
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.105
_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)+(0.1385P)²+4.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C16
 1.522 with sigma of 0.01
 C13-O7
 1.207 with sigma of 0.01
 C13-N2
 1.379 with sigma of 0.01
 N2-C14 = N2-C15
 1.462 with sigma of 0.01
 C16-N2
 2.471 with sigma of 0.02
 O7-N2
 2.274 with sigma of 0.02
 C16-O7
 2.372 with sigma of 0.02
 C13-C14 = C14-C15 = C13-C15
 2.5 with sigma of 0.02
 C15-C16
 3.1 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, N2, O7
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C13) = Uanis(O7) = Uanis(C14) = Uanis(C15) = Uanis(N2)
5.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.63605(5) 0.42036(3) -0.04727(5) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.5809(5) 0.3326(3) 0.0498(4) 0.0656(13) Uani 1 1 d . . . . .
O2 O 0.8093(6) 0.3069(4) 0.0934(6) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.9572(4) 0.0672(3) 0.3469(3) 0.0483(10) Uani 1 1 d . . . . .
O4 O 0.8023(4) 0.0201(3) 0.4598(4) 0.0613(12) Uani 1 1 d . . . . .
N2 N 0.3762(13) 0.5968(6) 0.5190(9) 0.171(3) Uani 1 1 d D . . . .
C1 C 0.6465(6) 0.2242(4) 0.1816(5) 0.0472(13) Uani 1 1 d . . . . .
C2 C 0.7522(5) 0.1741(3) 0.2365(5) 0.0455(13) Uani 1 1 d . . . . .
H2 H 0.8457 0.1808 0.2210 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7204(5) 0.1138(3) 0.3144(5) 0.0403(11) Uani 1 1 d . . . . .
C4 C 0.5802(5) 0.1050(3) 0.3368(5) 0.0417(11) Uani 1 1 d . . . . .
H4 H 0.5579 0.0647 0.3887 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4730(5) 0.1551(3) 0.2832(5) 0.0420(11) Uani 1 1 d . . . . .
C6 C 0.5070(6) 0.2146(3) 0.2051(5) 0.0468(13) Uani 1 1 d . . . . .
H6 H 0.4358 0.2482 0.1681 0.056 Uiso 1 1 calc R . . . .
C7 C 0.6848(6) 0.2919(4) 0.1020(6) 0.0545(15) Uani 1 1 d . . . . .
C8 C 0.8354(5) 0.0629(3) 0.3781(4) 0.0384(11) Uani 1 1 d . . . . .
C9 C 0.3241(5) 0.1479(3) 0.3129(5) 0.0424(11) Uani 1 1 d . . . . .
C14 C 0.3653(19) 0.5751(8) 0.6430(10) 0.171(3) Uani 1 1 d D . . . .
H14A H 0.4591 0.5682 0.6841 0.256 Uiso 1 1 calc GR . . . .
H14B H 0.3127 0.5249 0.6460 0.256 Uiso 1 1 calc GR . . . .
H14C H 0.3171 0.6184 0.6788 0.256 Uiso 1 1 calc GR . . . .
C15 C 0.4374(17) 0.6771(7) 0.5011(12) 0.171(3) Uani 1 1 d D . . . .
H15A H 0.3672 0.7189 0.5075 0.256 Uiso 1 1 calc GR . . . .
H15B H 0.4680 0.6793 0.4249 0.256 Uiso 1 1 calc GR . . . .
H15C H 0.5176 0.6862 0.5592 0.256 Uiso 1 1 calc GR . . . .
C13 C 0.3379(12) 0.5427(6) 0.4290(9) 0.171(3) Uani 1 1 d D . . . .
O7 O 0.2900(13) 0.4746(5) 0.4455(8) 0.171(3) Uani 1 1 d D . . . .
O6 O 0.2375(5) 0.2028(3) 0.2875(5) 0.0690(14) Uani 1 1 d . . . . .
C12 C 0.3603(19) -0.1138(8) 0.3186(16) 0.169(7) Uani 1 1 d . . . . .
H12A H 0.4071 -0.0614 0.3268 0.254 Uiso 1 1 calc GR . . . .
H12B H 0.4105 -0.1524 0.3714 0.254 Uiso 1 1 calc GR . . . .
H12C H 0.2643 -0.1082 0.3362 0.254 Uiso 1 1 calc GR . . . .
C11 C 0.4782(17) -0.1364(11) 0.1492(19) 0.170(7) Uani 1 1 d . . . . .
H11A H 0.4761 -0.1785 0.0908 0.254 Uiso 1 1 calc GR . . . .
H11B H 0.5609 -0.1435 0.2054 0.254 Uiso 1 1 calc GR . . . .
H11C H 0.4816 -0.0835 0.1130 0.254 Uiso 1 1 calc GR . . . .
N1 N 0.3589(19) -0.1418(7) 0.2038(12) 0.167(6) Uani 1 1 d . . . . .
H1A H 0.3333 -0.1944 0.2028 0.200 Uiso 1 1 calc R . . . .
H1B H 0.2901 -0.1148 0.1600 0.200 Uiso 1 1 calc R . . . .
O5 O 0.2962(4) 0.0813(2) 0.3642(4) 0.0462(9) Uani 1 1 d . . . . .
C16 C 0.3519(19) 0.5669(8) 0.3029(9) 0.171(3) Uani 1 1 d D . . . .
H16A H 0.3386 0.6251 0.2938 0.256 Uiso 1 1 calc GR . . . .
H16B H 0.2811 0.5386 0.2511 0.256 Uiso 1 1 calc GR . . . .
H16C H 0.4450 0.5523 0.2848 0.256 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.927(4) . ?
Mn1 O3 1.971(4) 4_565 ?
Mn1 O4 1.962(4) 2_655 ?
Mn1 O5 1.930(4) 4_665 ?
O1 C7 1.275(7) . ?
O2 C7 1.219(7) . ?
O3 Mn1 1.971(4) 4_666 ?
O3 C8 1.252(6) . ?
O4 Mn1 1.962(4) 2_645 ?
O4 C8 1.243(6) . ?
N2 C14 1.491(8) . ?
N2 C15 1.455(8) . ?
N2 C13 1.376(8) . ?
C1 C2 1.383(8) . ?
C1 C6 1.389(7) . ?
C1 C7 1.508(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.391(7) . ?
C3 C8 1.489(7) . ?
C4 C5 1.387(7) . ?
C5 C6 1.387(7) . ?
C5 C9 1.496(7) . ?
C9 O6 1.224(7) . ?
C9 O5 1.278(6) . ?
C13 O7 1.220(8) . ?
C13 C16 1.530(8) . ?
C12 N1 1.401(17) . ?
C11 N1 1.362(17) . ?
O5 Mn1 1.930(4) 4_566 ?

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 Mn1 O3 99.38(19) . 4_565 ?
O1 Mn1 O4 113.5(2) . 2_655 ?
O1 Mn1 O5 125.77(18) . 4_665 ?
O4 Mn1 O3 114.29(19) 2_655 4_565 ?
O5 Mn1 O3 110.09(18) 4_665 4_565 ?
O5 Mn1 O4 94.65(17) 4_665 2_655 ?
C7 O1 Mn1 114.3(4) . . ?
C8 O3 Mn1 125.3(4) . 4_666 ?
C8 O4 Mn1 140.1(4) . 2_645 ?
C15 N2 C14 115.1(9) . . ?
C13 N2 C14 122.1(9) . . ?
C13 N2 C15 122.7(9) . . ?
C2 C1 C6 119.7(5) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 C7 120.5(5) . . ?
C1 C2 C3 120.8(5) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 C8 120.7(4) . . ?
C4 C3 C8 120.4(5) . . ?
C5 C4 C3 121.2(5) . . ?
C4 C5 C9 120.5(5) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 C9 120.3(5) . . ?
C5 C6 C1 120.5(5) . . ?
O1 C7 C1 116.0(5) . . ?
O2 C7 O1 123.7(6) . . ?
O2 C7 C1 120.2(5) . . ?
O3 C8 C3 118.0(4) . . ?
O4 C8 O3 125.3(5) . . ?
O4 C8 C3 116.7(4) . . ?
O6 C9 C5 120.6(5) . . ?
O6 C9 O5 124.0(5) . . ?
O5 C9 C5 115.4(4) . . ?
N2 C13 C16 120.5(9) . . ?
O7 C13 N2 122.1(10) . . ?
O7 C13 C16 117.4(9) . . ?
C11 N1 C12 120.4(16) . . ?
C9 O5 Mn1 118.6(3) . 4_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1943118'
loop_
_audit_author_name
_audit_author_address
Cd
;SUST
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H17 Cd5 O24'
_chemical_formula_sum            'C27 H17 Cd5 O24'
_chemical_formula_weight         1287.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.1064(5)
_cell_length_b                   14.0180(4)
_cell_length_c                   18.9293(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.072(2)
_cell_angle_gamma                90
_cell_volume                     4707.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37310
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9786
_reflns_number_total             11527
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.800
_refine_diff_density_min         -5.583
_refine_diff_density_rms         0.509
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11527
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.2691
_refine_ls_R_factor_gt           0.2531
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+748.1965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5548
_refine_ls_wR_factor_ref         0.5618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C21 = C20-C19
 1.45 with sigma of 0.01
 C19-O13 = C19-O14
 1.3 with sigma of 0.01
 C20-O15
 1.4 with sigma of 0.01
 C20-O13 = C20-O14 = O15-C19
 2.4 with sigma of 0.02
 O13-O14
 2.2 with sigma of 0.02
 C21-O15
 2.5 with sigma of 0.02
 C22-C23 = C23-C25
 1.45 with sigma of 0.01
 C22-O16 = C22-O17
 1.3 with sigma of 0.01
 C23-O18
 1.4 with sigma of 0.01
 C23-O16 = C23-O17 = O18-C22 = C25-C22
 2.4 with sigma of 0.02
 O16-O17
 2.2 with sigma of 0.02
 C25-O18
 2.5 with sigma of 0.02
3. Restrained planarity
 C19, C20, O13, O14
 with sigma of 0.01
 C22, C23, O16, O17
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.005
Uanis(C7) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C20(H20), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C5(H5), C16(H16), C14(H14), C12(H12)
5.c Fitted hexagon refined as free rotating group:
 C4(C3,C2,C7,C6,C5), C16(C15,C14,C13,C12,C11)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.17254(7) -0.76446(11) 0.55929(9) 0.0346(3) Uani 1 1 d . . . . .
Cd2 Cd -0.00809(8) -0.89248(11) 0.44446(8) 0.0346(3) Uani 1 1 d . . . . .
Cd3 Cd 0.49160(17) -0.8909(3) 0.54519(18) 0.0930(9) Uani 1 1 d . . . . .
Cd4 Cd 0.67245(7) -0.75379(17) 1.11415(9) 0.0518(5) Uani 1 1 d . . . . .
Cd5 Cd 0.49112(15) -0.6054(2) 0.54958(16) 0.0784(7) Uiso 1 1 d . . . . .
O1 O 0.3022(8) -0.7491(18) 0.5806(10) 0.065(6) Uani 1 1 d . . . . .
O2 O 0.2801(7) -0.7508(17) 0.6805(8) 0.057(5) Uani 1 1 d . . . . .
O31 O 0.3728(19) -0.630(3) 0.509(2) 0.114(10) Uiso 1 1 d . . . . .
O3 O 0.4799(17) -0.789(2) 0.9533(18) 0.103(9) Uiso 1 1 d . . . . .
O4 O 0.6040(13) -0.7379(18) 0.9787(14) 0.0761(15) Uani 1 1 d . U . . .
O32 O 0.502(3) -0.524(4) 0.663(3) 0.160(17) Uiso 1 1 d . . . . .
O5 O 0.6558(8) -0.736(2) 0.7388(11) 0.082(8) Uani 1 1 d . . . . .
O6 O 0.5609(18) -0.748(3) 0.621(2) 0.1127(15) Uani 1 1 d . U . . .
O7 O 0.1047(8) -0.7778(18) 0.6278(10) 0.064(6) Uani 1 1 d . . . . .
O8 O -0.0130(8) -0.7949(15) 0.5343(8) 0.052(5) Uani 1 1 d . . . . .
O9 O 0.1568(8) -0.7667(17) 0.9134(8) 0.060(5) Uani 1 1 d . . . . .
O10 O 0.0638(8) -0.7226(12) 0.9360(9) 0.046(4) Uani 1 1 d . . . . .
O11 O -0.2203(7) -0.7611(14) 0.5986(8) 0.047(4) Uani 1 1 d . . . . .
O12 O -0.1970(7) -0.7344(12) 0.7214(7) 0.038(3) Uani 1 1 d . . . . .
O13 O -0.0787(3) -1.0127(6) 0.4598(3) 0.039(3) Uani 1 1 d D . . . .
O14 O -0.1906(3) -1.0744(5) 0.4300(3) 0.038(3) Uani 1 1 d D . . . .
O15 O -0.1367(4) -0.8697(8) 0.3566(5) 0.062(5) Uani 1 1 d D . . . .
O16 O 0.4297(3) -1.0213(9) 0.4690(3) 0.1102(15) Uani 1 1 d D U . . .
O17 O 0.3191(4) -1.0813(5) 0.3849(3) 0.0899(15) Uani 1 1 d D U . . .
O18 O 0.3662(14) -0.8735(9) 0.5078(5) 0.1310(15) Uani 1 1 d D U . . .
O19 O 0.1554(15) -0.597(2) 0.5576(16) 0.093(3) Uani 1 1 d . U . . .
O20 O 0.0006(13) -0.9707(16) 0.3442(12) 0.072(6) Uani 1 1 d . . . . .
C1 C 0.3237(9) -0.7415(13) 0.6532(10) 0.028(4) Uani 1 1 d . . . . .
C4 C 0.5100(4) -0.7470(7) 0.8444(4) 0.068(8) Uani 1 1 d . . . . .
C3 C 0.4331(4) -0.7479(10) 0.7919(5) 0.055(7) Uani 1 1 d G . . . .
H3 H 0.3987 -0.7515 0.8118 0.066 Uiso 1 1 calc R . . . .
C2 C 0.4075(4) -0.7433(11) 0.7098(5) 0.036(4) Uani 1 1 d G . . . .
C7 C 0.4588(6) -0.7379(9) 0.6802(5) 0.0219(7) Uani 1 1 d G U . . .
H7 H 0.4417 -0.7349 0.6252 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5358(6) -0.7371(11) 0.7326(6) 0.030(4) Uani 1 1 d G . . . .
C5 C 0.5613(4) -0.7416(10) 0.8147(6) 0.046(6) Uani 1 1 d G . . . .
H5 H 0.6128 -0.7411 0.8498 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5406(13) -0.774(2) 0.9384(14) 0.052(5) Uani 1 1 d . U . . .
C9 C 0.5906(10) -0.7391(15) 0.6995(10) 0.034(4) Uani 1 1 d . . . . .
C10 C 0.0388(10) -0.7841(17) 0.6052(11) 0.041(5) Uani 1 1 d . . . . .
C16 C 0.0609(4) -0.7654(6) 0.7468(4) 0.038(5) Uani 1 1 d . . . . .
H16 H 0.1122 -0.7693 0.7628 0.046 Uiso 1 1 calc R . . . .
C15 C 0.0361(5) -0.7539(8) 0.8036(4) 0.028(3) Uani 1 1 d G U . . .
C14 C -0.0406(5) -0.7480(9) 0.7796(6) 0.0237(7) Uani 1 1 d G U . . .
H14 H -0.0571 -0.7404 0.8176 0.028 Uiso 1 1 calc R . . . .
C13 C -0.0925(4) -0.7536(10) 0.6988(7) 0.038(5) Uani 1 1 d G . . . .
C12 C -0.0678(4) -0.7650(11) 0.6420(5) 0.036(4) Uani 1 1 d G . . . .
H12 H -0.1026 -0.7687 0.5880 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0089(5) -0.7709(9) 0.6660(4) 0.0322(7) Uani 1 1 d G U . . .
C17 C -0.1755(9) -0.7565(14) 0.6732(12) 0.034(4) Uani 1 1 d . . . . .
C18 C 0.0915(12) -0.7448(18) 0.8900(14) 0.048(6) Uani 1 1 d . . . . .
C19 C -0.1516(2) -1.0056(3) 0.42238(12) 0.042(4) Uani 1 1 d D . . . .
C20 C -0.1875(3) -0.9219(4) 0.3735(3) 0.050(6) Uani 1 1 d D . . . .
H20 H -0.2267 -0.9459 0.3220 0.060 Uiso 1 1 calc R . . . .
C21 C -0.2266(5) -0.8737(12) 0.4115(5) 0.075(8) Uani 1 1 d D U . . .
H21A H -0.1908 -0.8393 0.4576 0.112 Uiso 1 1 calc GR . . . .
H21B H -0.2519 -0.9201 0.4277 0.112 Uiso 1 1 calc GR . . . .
H21C H -0.2629 -0.8300 0.3742 0.112 Uiso 1 1 calc GR . . . .
C22 C 0.35716(17) -1.0101(3) 0.42893(11) 0.091(6) Uani 1 1 d D U . . .
C23 C 0.3229(4) -0.9212(4) 0.4349(3) 0.397(8) Uani 1 1 d D U . . .
C25 C 0.291(2) -0.8701(9) 0.3591(5) 0.23(4) Uiso 1 1 d D . . . .
H25A H 0.2367 -0.8742 0.3341 0.343 Uiso 1 1 calc GR . . . .
H25B H 0.3083 -0.8981 0.3247 0.343 Uiso 1 1 calc GR . . . .
H25C H 0.3058 -0.8044 0.3686 0.343 Uiso 1 1 calc GR . . . .
O30 O 0.4201(15) -0.488(2) 0.4603(16) 0.089(7) Uiso 1 1 d . . . . .
C26 C 0.3476(14) -0.487(2) 0.4199(16) 0.055(6) Uiso 1 1 d . . . . .
C27 C 0.318(3) -0.570(4) 0.441(3) 0.107(14) Uiso 1 1 d . . . . .
H27 H 0.2772 -0.5492 0.4524 0.128 Uiso 1 1 calc R . . . .
C28 C 0.281(4) -0.640(5) 0.360(4) 0.16(3) Uiso 1 1 d . . . . .
H28A H 0.3213 -0.6664 0.3520 0.235 Uiso 1 1 calc GR . . . .
H28B H 0.2482 -0.6035 0.3139 0.235 Uiso 1 1 calc GR . . . .
H28C H 0.2534 -0.6909 0.3679 0.235 Uiso 1 1 calc GR . . . .
O33 O 0.6923(14) -0.931(2) 1.1177(15) 0.086(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.453(16) . ?
Cd1 O2 2.305(12) . ?
Cd1 O7 2.290(19) . ?
Cd1 O10 2.336(14) 4_545 ?
Cd1 O14 2.282(7) 3_536 ?
Cd1 O19 2.37(3) . ?
Cd1 C1 2.724(15) . ?
Cd2 O8 2.220(17) . ?
Cd2 O10 2.222(15) 4_545 ?
Cd2 O13 2.262(7) 3_536 ?
Cd2 O13 2.308(8) . ?
Cd2 O15 2.347(7) . ?
Cd2 O20 2.27(2) . ?
Cd3 O6 2.48(4) . ?
Cd3 O16 2.298(11) . ?
Cd3 O16 2.119(10) 3_636 ?
Cd3 O18 2.29(3) . ?
Cd4 O4 2.28(2) . ?
Cd4 O5 2.537(19) 4_546 ?
Cd4 O6 2.30(4) 4_546 ?
Cd4 O11 2.318(14) 4_646 ?
Cd4 O12 2.455(12) 4_646 ?
Cd4 O17 2.424(8) 2_656 ?
Cd4 C17 2.721(16) 4_646 ?
Cd4 O33 2.51(3) . ?
Cd5 O31 2.16(3) . ?
Cd5 O3 2.27(3) 4_545 ?
Cd5 O32 2.35(5) . ?
Cd5 O6 2.44(4) . ?
Cd5 O30 2.29(3) 3_646 ?
Cd5 O30 2.30(3) . ?
O1 C1 1.24(3) . ?
O2 C1 1.22(3) . ?
O31 C27 1.51(6) . ?
O3 Cd5 2.27(3) 4_546 ?
O3 C8 1.39(4) . ?
O4 C8 1.24(3) . ?
O5 Cd4 2.537(19) 4_545 ?
O5 C9 1.17(2) . ?
O6 Cd4 2.30(4) 4_545 ?
O6 C9 1.33(4) . ?
O7 C10 1.19(2) . ?
O8 C10 1.26(2) . ?
O9 C18 1.21(3) . ?
O10 Cd1 2.336(14) 4_546 ?
O10 Cd2 2.222(15) 4_546 ?
O10 C18 1.27(3) . ?
O11 Cd4 2.318(14) 4_445 ?
O11 C17 1.27(2) . ?
O12 Cd4 2.455(12) 4_445 ?
O12 C17 1.22(3) . ?
O13 Cd2 2.262(7) 3_536 ?
O13 C19 1.299(6) . ?
O14 Cd1 2.282(7) 3_536 ?
O14 C19 1.292(6) . ?
O15 C20 1.410(8) . ?
O16 Cd3 2.119(10) 3_636 ?
O16 C22 1.298(6) . ?
O17 Cd4 2.424(8) 2_646 ?
O17 C22 1.295(6) . ?
O18 C23 1.407(8) . ?
C1 C2 1.512(17) . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.63(3) . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C9 1.50(2) . ?
C10 C11 1.54(2) . ?
C16 C15 1.3900 . ?
C16 C11 1.3900 . ?
C15 C14 1.3900 . ?
C15 C18 1.49(2) . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 C17 1.502(18) . ?
C12 C11 1.3900 . ?
C17 Cd4 2.721(16) 4_445 ?
C19 C20 1.457(6) . ?
C20 C21 1.457(8) . ?
C22 C23 1.453(7) . ?
C23 C25 1.454(8) . ?
O30 Cd5 2.29(3) 3_646 ?
O30 C26 1.29(3) . ?
C26 C27 1.44(6) . ?
C26 O33 1.11(4) 2_656 ?
C27 C28 1.67(8) . ?
O33 C26 1.11(4) 2_646 ?

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 Cd1 C1 27.0(6) . . ?
O2 Cd1 O1 53.3(6) . . ?
O2 Cd1 O10 179.6(7) . 4_545 ?
O2 Cd1 O19 89.6(9) . . ?
O2 Cd1 C1 26.4(6) . . ?
O7 Cd1 O1 141.7(5) . . ?
O7 Cd1 O2 88.4(5) . . ?
O7 Cd1 O10 91.9(6) . 4_545 ?
O7 Cd1 O19 88.1(10) . . ?
O7 Cd1 C1 114.8(5) . . ?
O10 Cd1 O1 126.4(6) 4_545 . ?
O10 Cd1 O19 90.1(7) 4_545 . ?
O10 Cd1 C1 153.3(6) 4_545 . ?
O14 Cd1 O1 87.7(6) 3_536 . ?
O14 Cd1 O2 87.6(6) 3_536 . ?
O14 Cd1 O7 88.9(7) 3_536 . ?
O14 Cd1 O10 92.7(4) 3_536 4_545 ?
O14 Cd1 O19 176.0(7) 3_536 . ?
O14 Cd1 C1 88.7(4) 3_536 . ?
O19 Cd1 O1 93.0(9) . . ?
O19 Cd1 C1 90.2(8) . . ?
O8 Cd2 O10 82.7(7) . 4_545 ?
O8 Cd2 O13 95.8(5) . . ?
O8 Cd2 O13 92.5(5) . 3_536 ?
O8 Cd2 O15 91.6(5) . . ?
O8 Cd2 O20 170.8(8) . . ?
O10 Cd2 O13 101.6(4) 4_545 3_536 ?
O10 Cd2 O13 177.2(4) 4_545 . ?
O10 Cd2 O15 112.8(4) 4_545 . ?
O10 Cd2 O20 88.9(8) 4_545 . ?
O13 Cd2 O13 76.0(2) 3_536 . ?
O13 Cd2 O15 145.5(3) 3_536 . ?
O13 Cd2 O15 69.6(3) . . ?
O13 Cd2 O20 93.0(6) 3_536 . ?
O20 Cd2 O13 92.7(6) . . ?
O20 Cd2 O15 88.1(6) . . ?
O16 Cd3 O6 107.0(9) 3_636 . ?
O16 Cd3 O6 176.2(9) . . ?
O16 Cd3 O16 71.1(3) 3_636 . ?
O16 Cd3 O18 143.4(4) 3_636 . ?
O18 Cd3 O6 109.3(9) . . ?
O18 Cd3 O16 72.4(3) . . ?
O4 Cd4 O5 141.0(7) . 4_546 ?
O4 Cd4 O6 88.3(11) . 4_546 ?
O4 Cd4 O11 87.4(7) . 4_646 ?
O4 Cd4 O12 141.4(7) . 4_646 ?
O4 Cd4 O17 85.1(7) . 2_656 ?
O4 Cd4 C17 115.1(8) . 4_646 ?
O4 Cd4 O33 97.5(9) . . ?
O5 Cd4 C17 103.6(5) 4_546 4_646 ?
O6 Cd4 O5 52.7(9) 4_546 4_546 ?
O6 Cd4 O11 173.2(10) 4_546 4_646 ?
O6 Cd4 O12 130.3(9) 4_546 4_646 ?
O6 Cd4 O17 93.3(10) 4_546 2_656 ?
O6 Cd4 C17 155.8(9) 4_546 4_646 ?
O6 Cd4 O33 98.8(11) 4_546 . ?
O11 Cd4 O5 131.3(5) 4_646 4_546 ?
O11 Cd4 O12 54.2(5) 4_646 4_646 ?
O11 Cd4 O17 81.1(5) 4_646 2_656 ?
O11 Cd4 C17 27.7(5) 4_646 4_646 ?
O11 Cd4 O33 87.0(8) 4_646 . ?
O12 Cd4 O5 77.6(5) 4_646 4_546 ?
O12 Cd4 C17 26.6(5) 4_646 4_646 ?
O12 Cd4 O33 79.4(7) 4_646 . ?
O17 Cd4 O5 95.1(7) 2_656 4_546 ?
O17 Cd4 O12 91.0(4) 2_656 4_646 ?
O17 Cd4 C17 83.2(5) 2_656 4_646 ?
O17 Cd4 O33 167.6(7) 2_656 . ?
O33 Cd4 O5 90.5(10) . 4_546 ?
O33 Cd4 C17 84.7(7) . 4_646 ?
O31 Cd5 O3 86.2(13) . 4_545 ?
O31 Cd5 O32 91.0(15) . . ?
O31 Cd5 O6 108.4(13) . . ?
O31 Cd5 O30 69.9(12) . . ?
O31 Cd5 O30 146.6(12) . 3_646 ?
O3 Cd5 O32 168.5(15) 4_545 . ?
O3 Cd5 O6 74.1(12) 4_545 . ?
O3 Cd5 O30 94.6(11) 4_545 . ?
O3 Cd5 O30 95.4(12) 4_545 3_646 ?
O32 Cd5 O6 96.3(14) . . ?
O30 Cd5 O32 93.1(15) 3_646 . ?
O30 Cd5 O32 94.9(14) . . ?
O30 Cd5 O6 104.2(11) 3_646 . ?
O30 Cd5 O6 168.7(11) . . ?
O30 Cd5 O30 76.7(10) 3_646 . ?
C1 O1 Cd1 88.8(13) . . ?
C1 O2 Cd1 96.4(10) . . ?
C27 O31 Cd5 117(3) . . ?
C8 O3 Cd5 120(2) . 4_546 ?
C8 O4 Cd4 124(2) . . ?
C9 O5 Cd4 90.3(14) . 4_545 ?
Cd4 O6 Cd3 105.9(15) 4_545 . ?
Cd4 O6 Cd5 106.6(15) 4_545 . ?
Cd5 O6 Cd3 108.9(11) . . ?
C9 O6 Cd3 124(2) . . ?
C9 O6 Cd4 97.2(19) . 4_545 ?
C9 O6 Cd5 113(2) . . ?
C10 O7 Cd1 131.5(15) . . ?
C10 O8 Cd2 125.2(15) . . ?
Cd2 O10 Cd1 108.6(6) 4_546 4_546 ?
C18 O10 Cd1 99.2(12) . 4_546 ?
C18 O10 Cd2 137.4(16) . 4_546 ?
C17 O11 Cd4 94.1(12) . 4_445 ?
C17 O12 Cd4 88.9(9) . 4_445 ?
Cd2 O13 Cd2 104.0(2) 3_536 . ?
C19 O13 Cd2 136.9(6) . 3_536 ?
C19 O13 Cd2 118.6(5) . . ?
C19 O14 Cd1 132.0(5) . 3_536 ?
C20 O15 Cd2 116.3(5) . . ?
Cd3 O16 Cd3 108.9(3) 3_636 . ?
C22 O16 Cd3 113.4(7) . . ?
C22 O16 Cd3 134.2(6) . 3_636 ?
C22 O17 Cd4 138.3(4) . 2_646 ?
C23 O18 Cd3 109.6(14) . . ?
O1 C1 Cd1 64.2(10) . . ?
O1 C1 C2 118.5(17) . . ?
O2 C1 Cd1 57.2(8) . . ?
O2 C1 O1 121.2(16) . . ?
O2 C1 C2 118.8(14) . . ?
C2 C1 Cd1 171.6(12) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 120.0(10) . . ?
C5 C4 C8 118.9(10) . . ?
C4 C3 C2 120.0 . . ?
C3 C2 C1 119.7(9) . . ?
C7 C2 C1 120.3(9) . . ?
C7 C2 C3 120.0 . . ?
C2 C7 C6 120.0 . . ?
C7 C6 C9 119.3(9) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C9 120.5(9) . . ?
C6 C5 C4 120.0 . . ?
O3 C8 C4 109.9(19) . . ?
O4 C8 O3 133(3) . . ?
O4 C8 C4 109(2) . . ?
O5 C9 O6 120(2) . . ?
O5 C9 C6 124.0(18) . . ?
O6 C9 C6 116(2) . . ?
O7 C10 O8 128(2) . . ?
O7 C10 C11 118.9(16) . . ?
O8 C10 C11 113.1(15) . . ?
C15 C16 C11 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C18 120.3(12) . . ?
C14 C15 C18 119.6(12) . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C17 120.2(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C17 119.6(10) . . ?
C13 C12 C11 120.0 . . ?
C16 C11 C10 118.3(8) . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 C16 120.0 . . ?
O11 C17 Cd4 58.2(9) . 4_445 ?
O11 C17 C13 117.5(17) . . ?
O12 C17 Cd4 64.4(9) . 4_445 ?
O12 C17 O11 121.8(15) . . ?
O12 C17 C13 118.8(14) . . ?
C13 C17 Cd4 173.4(14) . 4_445 ?
O9 C18 O10 124(2) . . ?
O9 C18 C15 120(2) . . ?
O10 C18 C15 115.5(18) . . ?
O13 C19 C20 120.2(5) . . ?
O14 C19 O13 118.0(5) . . ?
O14 C19 C20 121.8(4) . . ?
O15 C20 C19 111.5(5) . . ?
O15 C20 C21 119.2(8) . . ?
C19 C20 C21 106.3(7) . . ?
O16 C22 C23 120.1(6) . . ?
O17 C22 O16 116.3(7) . . ?
O17 C22 C23 123.5(5) . . ?
O18 C23 C22 112.8(9) . . ?
O18 C23 C25 121.1(9) . . ?
C22 C23 C25 110.7(10) . . ?
Cd5 O30 Cd5 103.3(10) 3_646 . ?
C26 O30 Cd5 131(2) . 3_646 ?
C26 O30 Cd5 125(2) . . ?
O30 C26 C27 109(3) . . ?
O33 C26 O30 131(3) 2_656 . ?
O33 C26 C27 119(3) 2_656 . ?
O31 C27 C28 106(4) . . ?
C26 C27 O31 117(4) . . ?
C26 C27 C28 106(4) . . ?
C26 O33 Cd4 129(2) 2_646 . ?

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
Cd1 O1 C1 O2 5(2) . . . . ?
Cd1 O1 C1 C2 171.1(14) . . . . ?
Cd1 O2 C1 O1 -5(3) . . . . ?
Cd1 O2 C1 C2 -171.4(14) . . . . ?
Cd1 O7 C10 O8 8(5) . . . . ?
Cd1 O7 C10 C11 -167.2(15) . . . . ?
Cd1 O10 C18 O9 1(3) 4_546 . . . ?
Cd1 O10 C18 C15 174.3(16) 4_546 . . . ?
Cd1 O14 C19 O13 -36.0(5) 3_536 . . . ?
Cd1 O14 C19 C20 144.0(4) 3_536 . . . ?
Cd2 O8 C10 O7 42(4) . . . . ?
Cd2 O8 C10 C11 -142.2(14) . . . . ?
Cd2 O10 C18 O9 132(2) 4_546 . . . ?
Cd2 O10 C18 C15 -55(3) 4_546 . . . ?
Cd2 O13 C19 O14 178.5(4) . . . . ?
Cd2 O13 C19 O14 -11.5(6) 3_536 . . . ?
Cd2 O13 C19 C20 168.4(6) 3_536 . . . ?
Cd2 O13 C19 C20 -1.5(5) . . . . ?
Cd2 O15 C20 C19 -22.0(8) . . . . ?
Cd2 O15 C20 C21 102.4(7) . . . . ?
Cd3 O6 C9 O5 113(3) . . . . ?
Cd3 O6 C9 C6 -65(3) . . . . ?
Cd3 O16 C22 O17 23.9(8) 3_636 . . . ?
Cd3 O16 C22 O17 -179.9(5) . . . . ?
Cd3 O16 C22 C23 0.1(5) . . . . ?
Cd3 O16 C22 C23 -156.1(8) 3_636 . . . ?
Cd3 O18 C23 C22 37.4(11) . . . . ?
Cd3 O18 C23 C25 -97(2) . . . . ?
Cd4 O4 C8 O3 35(5) . . . . ?
Cd4 O4 C8 C4 -179.9(14) . . . . ?
Cd4 O5 C9 O6 1(3) 4_545 . . . ?
Cd4 O5 C9 C6 179.5(18) 4_545 . . . ?
Cd4 O6 C9 O5 -2(3) 4_545 . . . ?
Cd4 O6 C9 C6 -179.8(14) 4_545 . . . ?
Cd4 O11 C17 O12 -10(2) 4_445 . . . ?
Cd4 O11 C17 C13 -174.3(14) 4_445 . . . ?
Cd4 O12 C17 O11 10(2) 4_445 . . . ?
Cd4 O12 C17 C13 173.5(15) 4_445 . . . ?
Cd4 O17 C22 O16 30.8(8) 2_646 . . . ?
Cd4 O17 C22 C23 -149.2(7) 2_646 . . . ?
Cd5 O31 C27 C26 -13(5) . . . . ?
Cd5 O31 C27 C28 105(4) . . . . ?
Cd5 O3 C8 O4 -66(4) 4_546 . . . ?
Cd5 O3 C8 C4 149.0(16) 4_546 . . . ?
Cd5 O6 C9 O5 -113(3) . . . . ?
Cd5 O6 C9 C6 69(3) . . . . ?
Cd5 O30 C26 C27 171(3) 3_646 . . . ?
Cd5 O30 C26 C27 2(4) . . . . ?
Cd5 O30 C26 O33 170(3) . . . 2_656 ?
Cd5 O30 C26 O33 -20(6) 3_646 . . 2_656 ?
O1 C1 C2 C3 -171.4(17) . . . . ?
O1 C1 C2 C7 10(2) . . . . ?
O2 C1 C2 C3 -5(2) . . . . ?
O2 C1 C2 C7 176.7(17) . . . . ?
O7 C10 C11 C16 -9(3) . . . . ?
O7 C10 C11 C12 171.5(19) . . . . ?
O8 C10 C11 C16 175.3(16) . . . . ?
O8 C10 C11 C12 -4(2) . . . . ?
O13 C19 C20 O15 15.8(7) . . . . ?
O13 C19 C20 C21 -115.6(6) . . . . ?
O14 C19 C20 O15 -164.2(6) . . . . ?
O14 C19 C20 C21 64.4(6) . . . . ?
O16 C22 C23 O18 -26.3(12) . . . . ?
O16 C22 C23 C25 112.9(17) . . . . ?
O17 C22 C23 O18 153.7(12) . . . . ?
O17 C22 C23 C25 -67.1(17) . . . . ?
C1 C2 C7 C6 178.3(14) . . . . ?
C4 C3 C2 C1 -178.3(14) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 O3 -3(3) . . . . ?
C3 C4 C8 O4 -157.0(18) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C7 C6 C9 175.2(14) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C9 O5 178(2) . . . . ?
C7 C6 C9 O6 -4(3) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C8 O3 -171.2(19) . . . . ?
C5 C4 C8 O4 35(3) . . . . ?
C5 C6 C9 O5 -7(3) . . . . ?
C5 C6 C9 O6 171(2) . . . . ?
C8 C4 C3 C2 -167.7(13) . . . . ?
C8 C4 C5 C6 167.8(13) . . . . ?
C9 C6 C5 C4 -175.1(15) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C15 C18 O9 -15(3) . . . . ?
C16 C15 C18 O10 171.5(16) . . . . ?
C15 C16 C11 C10 -179.7(14) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 C17 174.2(13) . . . . ?
C14 C15 C18 O9 167(2) . . . . ?
C14 C15 C18 O10 -7(3) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C13 C17 O11 179.6(15) . . . . ?
C14 C13 C17 O12 15(2) . . . . ?
C13 C12 C11 C10 179.7(14) . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C12 C13 C17 O11 -6(2) . . . . ?
C12 C13 C17 O12 -170.7(15) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C16 C15 C18 -178.0(15) . . . . ?
C17 C13 C12 C11 -174.3(13) . . . . ?
C18 C15 C14 C13 178.1(15) . . . . ?
O30 C26 C27 O31 7(5) . . . . ?
O30 C26 C27 C28 -111(4) . . . . ?
O33 C26 C27 O31 -163(4) 2_656 . . . ?
O33 C26 C27 C28 78(5) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1943117'
loop_
_audit_author_name
_audit_author_address
Cd
;SUST
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H3 Cd O6, C2 H6 N'
_chemical_formula_sum            'C11 H11 Cd N2 O5'
_chemical_formula_weight         363.62
_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'
Cd Cd 0.1185 4.6533 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.5634(3)
_cell_length_b                   16.1618(3)
_cell_length_c                   17.1222(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3476.59(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.150
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    10.208
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0888 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.7925. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11188
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.741
_diffrn_reflns_theta_min         4.458
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3165
_reflns_number_total             3515
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00034(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   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.126
_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)+(0.0879P)²+5.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.94074(2) 0.14297(2) 0.83375(2) 0.01736(16) Uani 1 1 d . . . . .
O2 O 0.9247(2) 0.23116(18) 0.63979(17) 0.0275(6) Uani 1 1 d . . . . .
O5 O 0.5463(2) 0.41212(19) 0.46383(16) 0.0271(6) Uani 1 1 d . . . . .
O4 O 0.5981(2) 0.57480(16) 0.71109(16) 0.0261(6) Uani 1 1 d . . . . .
O1 O 0.8705(2) 0.24891(16) 0.76501(15) 0.0286(6) Uani 1 1 d . . . . .
O3 O 0.6446(3) 0.5051(2) 0.81636(17) 0.0349(7) Uani 1 1 d . . . . .
O6 O 0.6756(3) 0.3258(2) 0.43371(16) 0.0347(7) Uani 1 1 d . . . . .
C3 C 0.7442(3) 0.3829(2) 0.7176(2) 0.0260(8) Uani 1 1 d . . . . .
H3 H 0.7664 0.3834 0.7694 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7846(4) 0.3237(2) 0.6659(2) 0.0256(9) Uani 1 1 d . . . . .
C9 C 0.6273(3) 0.3718(2) 0.4823(2) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.8667(3) 0.2626(2) 0.6930(2) 0.0256(8) Uani 1 1 d . . . . .
C4 C 0.6700(3) 0.4417(2) 0.6912(2) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.6349(3) 0.5103(2) 0.7433(2) 0.0253(8) Uani 1 1 d . . . . .
C5 C 0.6324(3) 0.4386(2) 0.6148(2) 0.0256(8) Uani 1 1 d . . . . .
H5 H 0.5823 0.4769 0.5977 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7475(4) 0.3218(2) 0.5890(2) 0.0246(8) Uani 1 1 d . . . . .
H7 H 0.7748 0.2829 0.5543 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6704(3) 0.3772(2) 0.5637(2) 0.0238(8) Uani 1 1 d . . . . .
N1 N 0.6321(5) 0.3951(3) 0.9396(3) 0.0555(13) Uani 1 1 d . . . . .
C10 C 0.7208(7) 0.3967(4) 0.9948(5) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.7313 0.4523 1.0131 0.116 Uiso 1 1 calc R . . . .
H10B H 0.7049 0.3613 1.0383 0.116 Uiso 1 1 calc R . . . .
H10C H 0.7842 0.3777 0.9693 0.116 Uiso 1 1 calc R . . . .
C11 C 0.6131(8) 0.3117(5) 0.9102(5) 0.086(3) Uani 1 1 d . . . . .
H11A H 0.5546 0.3126 0.8742 0.129 Uiso 1 1 calc R . . . .
H11B H 0.6757 0.2920 0.8841 0.129 Uiso 1 1 calc R . . . .
H11C H 0.5964 0.2756 0.9531 0.129 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.
;
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
Cd1 Cd1 3.2314(5) 3_756 ?
Cd1 O2 2.257(3) 3_756 ?
Cd1 O5 2.404(3) 2_655 ?
Cd1 O4 2.390(3) 6_657 ?
Cd1 O4 2.421(3) 8_755 ?
Cd1 O1 2.257(3) . ?
Cd1 O3 2.490(3) 8_755 ?
Cd1 O6 2.307(3) 2_655 ?
Cd1 C9 2.693(4) 2_655 ?
O2 Cd1 2.257(3) 3_756 ?
O2 C1 1.272(5) . ?
O5 Cd1 2.404(3) 2_654 ?
O5 C9 1.249(5) . ?
O4 Cd1 2.421(3) 8_765 ?
O4 Cd1 2.390(3) 6_567 ?
O4 C8 1.267(5) . ?
O1 C1 1.253(5) . ?
O3 Cd1 2.490(3) 8_765 ?
O3 C8 1.259(5) . ?
O6 Cd1 2.307(3) 2_654 ?
O6 C9 1.270(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.399(5) . ?
C3 C4 1.405(5) . ?
C2 C1 1.503(5) . ?
C2 C7 1.396(5) . ?
C9 Cd1 2.693(4) 2_654 ?
C9 C6 1.498(5) . ?
C4 C8 1.490(5) . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(6) . ?
N1 C10 1.461(10) . ?
N1 C11 1.458(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 Cd1 80.39(7) 3_756 3_756 ?
O2 Cd1 O5 89.83(11) 3_756 2_655 ?
O2 Cd1 O4 74.70(11) 3_756 6_657 ?
O2 Cd1 O4 127.76(10) 3_756 8_755 ?
O2 Cd1 O1 85.31(11) 3_756 . ?
O2 Cd1 O3 155.70(11) 3_756 8_755 ?
O2 Cd1 O6 100.80(12) 3_756 2_655 ?
O2 Cd1 C9 95.98(12) 3_756 2_655 ?
O5 Cd1 Cd1 142.27(7) 2_655 3_756 ?
O5 Cd1 O4 130.45(10) 2_655 8_755 ?
O5 Cd1 O3 78.97(10) 2_655 8_755 ?
O5 Cd1 C9 27.63(11) 2_655 2_655 ?
O4 Cd1 Cd1 47.39(7) 8_755 3_756 ?
O4 Cd1 Cd1 48.22(7) 6_657 3_756 ?
O4 Cd1 O5 94.06(9) 6_657 2_655 ?
O4 Cd1 O4 71.23(13) 6_657 8_755 ?
O4 Cd1 O3 84.56(11) 6_657 8_755 ?
O4 Cd1 O3 53.31(9) 8_755 8_755 ?
O4 Cd1 C9 121.66(11) 6_657 2_655 ?
O4 Cd1 C9 135.62(11) 8_755 2_655 ?
O1 Cd1 Cd1 73.58(7) . 3_756 ?
O1 Cd1 O5 142.23(10) . 2_655 ?
O1 Cd1 O4 120.36(10) . 6_657 ?
O1 Cd1 O4 79.29(9) . 8_755 ?
O1 Cd1 O3 116.61(11) . 8_755 ?
O1 Cd1 O6 88.46(10) . 2_655 ?
O1 Cd1 C9 115.82(11) . 2_655 ?
O3 Cd1 Cd1 95.29(7) 8_755 3_756 ?
O3 Cd1 C9 84.08(11) 8_755 2_655 ?
O6 Cd1 Cd1 161.90(7) 2_655 3_756 ?
O6 Cd1 O5 55.71(10) 2_655 2_655 ?
O6 Cd1 O4 127.99(11) 2_655 8_755 ?
O6 Cd1 O4 149.71(10) 2_655 6_657 ?
O6 Cd1 O3 90.67(12) 2_655 8_755 ?
O6 Cd1 C9 28.09(11) 2_655 2_655 ?
C9 Cd1 Cd1 169.79(9) 2_655 3_756 ?
C1 O2 Cd1 122.5(2) . 3_756 ?
C9 O5 Cd1 89.2(2) . 2_654 ?
Cd1 O4 Cd1 84.39(9) 6_567 8_765 ?
C8 O4 Cd1 94.0(2) . 8_765 ?
C8 O4 Cd1 145.2(3) . 6_567 ?
C1 O1 Cd1 131.4(2) . . ?
C8 O3 Cd1 91.0(2) . 8_765 ?
C9 O6 Cd1 93.1(2) . 2_654 ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 120.4(3) . . ?
O5 C9 Cd1 63.2(2) . 2_654 ?
O5 C9 O6 122.0(4) . . ?
O5 C9 C6 120.0(4) . . ?
O6 C9 Cd1 58.8(2) . 2_654 ?
O6 C9 C6 118.0(4) . . ?
C6 C9 Cd1 176.8(3) . 2_654 ?
O2 C1 C2 115.7(3) . . ?
O1 C1 O2 127.8(4) . . ?
O1 C1 C2 116.5(3) . . ?
C3 C4 C8 120.5(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 C8 119.3(3) . . ?
O4 C8 C4 117.4(3) . . ?
O3 C8 O4 121.5(3) . . ?
O3 C8 C4 121.1(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C9 119.8(4) . . ?
C7 C6 C9 120.4(3) . . ?
C7 C6 C5 119.8(3) . . ?
C11 N1 C10 111.4(6) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943142'
loop_
_audit_author_name
_audit_author_address
Mn
;SUST
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H12 Mn3 O19, C4 H12 N'
_chemical_formula_sum            'C33 H24 Mn3 N O19'
_chemical_formula_weight         903.35
_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'
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'
Mn Mn -0.5299 2.8052 '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                   34.2808(8)
_cell_length_b                   19.8399(4)
_cell_length_c                   18.1612(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.818(2)
_cell_angle_gamma                90
_cell_volume                     12044.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8040
_cell_measurement_theta_min      2.6430
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    5.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.996
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  33.00   0.50   10.00    --  -43.80  42.00-105.00  180
  2  ω     48.00  73.00   0.50   10.00    --   43.80  42.00-105.00   50
  3  ω    105.00 138.00   0.50   20.00    --  111.75  42.00-105.00   66
  4  ω     88.00 177.00   0.50   20.00    --  111.75  30.00   0.00  178
  5  ω    103.00 135.00   0.50   20.00    --  111.75 -42.00 102.00   64
  6  ω     65.00  95.00   0.50   20.00    --  111.75 -94.00  30.00   60
  7  ω     82.00 115.00   0.50   20.00    --  111.75-125.00 -30.00   66
  8  ω     56.00 135.00   0.50   20.00    --  111.75 -30.00-120.00  158
  9  ω     38.00  78.00   0.50   20.00    --  111.75-125.00 -30.00   80
 10  ω     36.00  98.00   0.50   20.00    --  111.75 -42.00 102.00  124
 11  ω     31.00 152.00   0.50   20.00    --  111.75 -15.00 -30.00  242
 12  ω     60.00 106.00   0.50   10.00    --   43.80 178.00  30.00   92
 13  ω    -88.00 -63.00   0.50   20.00    --  -90.25  42.00-105.00   50
 14  ω    -94.00 -48.00   0.50   20.00    --  -90.25 125.00   0.00   92
 15  ω    -95.00 -41.00   0.50   20.00    --  -90.25 125.00 -90.00  108
 16  ω   -120.00 -27.00   0.50   10.00    --  -43.80 -42.00 102.00  186
 17  ω   -120.00 -80.00   0.50   20.00    --  -90.25 -42.00 102.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234527000
_diffrn_orient_matrix_UB_12      0.0411461000
_diffrn_orient_matrix_UB_13      0.0477679000
_diffrn_orient_matrix_UB_21      0.0366255000
_diffrn_orient_matrix_UB_22      -0.0010315000
_diffrn_orient_matrix_UB_23      0.0667698000
_diffrn_orient_matrix_UB_31      0.0152121000
_diffrn_orient_matrix_UB_32      0.0658509000
_diffrn_orient_matrix_UB_33      -0.0288002000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9875
_reflns_number_total             12181
_reflns_odcompleteness_completeness 99.66
_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.
 
 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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         12181
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.067
_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)+(0.1847P)²+71.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.3008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-O15 = C26-O16 = C22-C26
 1.35 with sigma of 0.01
 O15-O16
 2.2 with sigma of 0.01
 C22-O15 = C22-O16
 2.33 with sigma of 0.01
 C32-C33
 1.4 with sigma of 0.01
3. Restrained planarity
 O15, O16, C22, C26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C33) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16), C21(H21), C23(H23),
 C25(H25)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_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 0.74836(2) 0.69894(4) 0.33350(4) 0.0278(2) Uani 1 1 d . . . . .
Mn2 Mn 0.75001(2) 0.63345(4) 0.17014(4) 0.0269(2) Uani 1 1 d . . . . .
Mn3 Mn 0.53144(2) 0.90803(4) 0.33224(4) 0.0314(2) Uani 1 1 d . . . . .
O19 O 0.74962(18) 0.7295(2) 0.4437(2) 0.0611(13) Uani 1 1 d . U . . .
O1 O 0.81227(13) 0.6239(3) 0.2234(2) 0.0564(12) Uani 1 1 d . . . . .
O2 O 0.80843(12) 0.6681(2) 0.3355(2) 0.0502(10) Uani 1 1 d . . . . .
O3 O 0.93182(14) 0.4856(2) 0.2054(2) 0.0535(11) Uani 1 1 d . . . . .
O4 O 0.97890(13) 0.4724(3) 0.3095(3) 0.0614(13) Uani 1 1 d . . . . .
O5 O 0.96212(17) 0.5515(3) 0.5530(3) 0.0759(16) Uani 1 1 d . . . . .
O6 O 0.91970(16) 0.6271(3) 0.5614(3) 0.0721(15) Uani 1 1 d . . . . .
O7 O 0.74372(17) 0.5504(2) 0.2416(2) 0.0590(13) Uani 1 1 d . . . . .
O8 O 0.73687(16) 0.59365(18) 0.3511(3) 0.0530(11) Uani 1 1 d . . . . .
O9 O 0.74241(14) 0.30340(19) 0.2025(2) 0.0457(10) Uani 1 1 d . . . . .
O10 O 0.74283(15) 0.23816(18) 0.2984(3) 0.0525(11) Uani 1 1 d . . . . .
O11 O 0.74348(19) 0.4362(2) 0.5696(2) 0.0629(14) Uani 1 1 d . . . . .
O12 O 0.7525(2) 0.3309(2) 0.5536(2) 0.0723(17) Uani 1 1 d . . . . .
O13 O 0.68874(13) 0.6526(3) 0.1694(3) 0.0660(14) Uani 1 1 d . . . . .
O14 O 0.68674(12) 0.7108(2) 0.2744(3) 0.0530(11) Uani 1 1 d . . . . .
O15 O 0.5627(6) 0.5686(9) 0.0119(11) 0.315(11) Uani 1 1 d D U . . .
O16 O 0.5080(4) 0.6285(10) 0.0069(11) 0.303(10) Uani 1 1 d D U . . .
O17 O 0.50972(12) 0.8270(3) 0.1646(3) 0.0617(13) Uani 1 1 d . . . . .
O18 O 0.55951(13) 0.8401(3) 0.2666(2) 0.0547(11) Uani 1 1 d . . . . .
C1 C 0.82569(17) 0.6348(3) 0.2934(3) 0.0430(13) Uani 1 1 d . . . . .
C2 C 0.86472(15) 0.6035(3) 0.3285(3) 0.0376(12) Uani 1 1 d . . . . .
C3 C 0.88771(16) 0.5693(3) 0.2841(3) 0.0355(11) Uani 1 1 d . . . . .
H3 H 0.8791 0.5680 0.2318 0.043 Uiso 1 1 calc R . . . .
C4 C 0.92371(14) 0.5373(3) 0.3199(3) 0.0375(12) Uani 1 1 d . . . . .
C5 C 0.93775(17) 0.5457(3) 0.3964(3) 0.0473(14) Uani 1 1 d . . . . .
H5 H 0.9619 0.5260 0.4198 0.057 Uiso 1 1 calc R . . . .
C6 C 0.91698(18) 0.5824(3) 0.4388(3) 0.0431(13) Uani 1 1 d . . . . .
C7 C 0.88159(18) 0.6125(3) 0.4047(3) 0.0469(14) Uani 1 1 d . . . . .
H7 H 0.8685 0.6396 0.4333 0.056 Uiso 1 1 calc R . . . .
C8 C 0.94679(16) 0.4965(3) 0.2746(3) 0.0437(13) Uani 1 1 d . . . . .
C9 C 0.9340(2) 0.5885(4) 0.5237(4) 0.0536(17) Uani 1 1 d . . . . .
C10 C 0.7396(2) 0.5459(3) 0.3081(3) 0.0425(13) Uani 1 1 d . . . . .
C11 C 0.73968(19) 0.4755(3) 0.3394(3) 0.0396(12) Uani 1 1 d . . . . .
C12 C 0.73903(19) 0.4203(2) 0.2922(3) 0.0385(12) Uani 1 1 d . . . . .
H12 H 0.7373 0.4271 0.2409 0.046 Uiso 1 1 calc R . . . .
C13 C 0.74096(18) 0.3552(3) 0.3204(3) 0.0374(11) Uani 1 1 d . . . . .
C14 C 0.74319(19) 0.3457(3) 0.3968(3) 0.0422(13) Uani 1 1 d . . . . .
H14 H 0.7448 0.3022 0.4163 0.051 Uiso 1 1 calc R . . . .
C15 C 0.74306(19) 0.4000(3) 0.4446(3) 0.0393(12) Uani 1 1 d . . . . .
C16 C 0.7418(2) 0.4640(3) 0.4156(3) 0.0431(13) Uani 1 1 d . . . . .
H16 H 0.7423 0.5006 0.4477 0.052 Uiso 1 1 calc R . . . .
C17 C 0.74156(17) 0.2956(3) 0.2700(3) 0.0385(12) Uani 1 1 d . . . . .
C18 C 0.74622(19) 0.3891(3) 0.5275(3) 0.0415(13) Uani 1 1 d . . . . .
C19 C 0.67139(18) 0.6852(3) 0.2108(4) 0.0498(14) Uani 1 1 d . . . . .
C20 C 0.62698(19) 0.6958(4) 0.1819(4) 0.0569(18) Uani 1 1 d . . . . .
C21 C 0.6083(3) 0.6551(6) 0.1240(6) 0.096(3) Uani 1 1 d . U . . .
H21 H 0.6230 0.6244 0.1026 0.115 Uiso 1 1 calc R . . . .
C22 C 0.5656(4) 0.6597(7) 0.0962(7) 0.116(4) Uani 1 1 d D U . . .
C23 C 0.5464(4) 0.7175(6) 0.1200(7) 0.098(3) Uani 1 1 d . U . . .
H23 H 0.5200 0.7269 0.0971 0.117 Uiso 1 1 calc R . . . .
C24 C 0.56631(18) 0.7590(4) 0.1757(4) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.60653(17) 0.7464(3) 0.2089(4) 0.0456(13) Uani 1 1 d . . . . .
H25 H 0.6195 0.7725 0.2495 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5455(5) 0.6184(8) 0.0417(9) 0.264(13) Uani 1 1 d D U . . .
C27 C 0.54366(17) 0.8129(4) 0.2056(4) 0.0490(14) Uani 1 1 d . . . . .
N1 N 0.81939(17) 0.5855(3) 0.6209(4) 0.0548(14) Uani 1 1 d . . . . .
C28 C 0.8368(3) 0.5300(4) 0.5838(6) 0.084(3) Uani 1 1 d . . . . .
H28A H 0.8225 0.4890 0.5874 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.8644 0.5241 0.6084 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.8349 0.5409 0.5316 0.126 Uiso 1 1 calc GR . . . .
C29 C 0.7756(2) 0.5913(4) 0.5868(6) 0.083(3) Uani 1 1 d . . . . .
H29A H 0.7716 0.5963 0.5331 0.124 Uiso 1 1 calc GR . . . .
H29B H 0.7650 0.6300 0.6074 0.124 Uiso 1 1 calc GR . . . .
H29C H 0.7622 0.5514 0.5980 0.124 Uiso 1 1 calc GR . . . .
C30 C 0.8253(4) 0.5720(6) 0.7015(6) 0.107(4) Uani 1 1 d . . . . .
H30A H 0.8180 0.5262 0.7089 0.161 Uiso 1 1 calc GR . . . .
H30B H 0.8089 0.6020 0.7231 0.161 Uiso 1 1 calc GR . . . .
H30C H 0.8529 0.5790 0.7255 0.161 Uiso 1 1 calc GR . . . .
C31 C 0.8384(3) 0.6498(5) 0.6124(7) 0.092(3) Uani 1 1 d . . . . .
H31A H 0.8664 0.6472 0.6355 0.139 Uiso 1 1 calc GR . . . .
H31B H 0.8263 0.6847 0.6364 0.139 Uiso 1 1 calc GR . . . .
H31C H 0.8351 0.6600 0.5597 0.139 Uiso 1 1 calc GR . . . .
C32 C 0.7635(4) 0.7609(7) 0.5000(9) 0.111(4) Uani 1 1 d D . . . .
C33 C 0.7993(5) 0.7973(11) 0.4974(13) 0.214(9) Uani 1 1 d D U . . .
H33A H 0.8107 0.7794 0.4578 0.320 Uiso 1 1 calc GR . . . .
H33B H 0.8181 0.7927 0.5449 0.320 Uiso 1 1 calc GR . . . .
H33C H 0.7930 0.8441 0.4878 0.320 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O19 2.083(4) . ?
Mn1 O2 2.141(4) . ?
Mn1 O8 2.163(4) . ?
Mn1 O9 2.217(4) 4_655 ?
Mn1 O14 2.160(4) . ?
Mn2 O1 2.147(4) . ?
Mn2 O7 2.138(4) . ?
Mn2 O10 2.154(4) 4_655 ?
Mn2 O11 2.262(4) 6_565 ?
Mn2 O12 2.251(4) 6_565 ?
Mn2 O13 2.132(4) . ?
Mn2 C18 2.604(5) 6_565 ?
Mn3 O3 2.191(4) 4_655 ?
Mn3 O4 2.172(4) 3_455 ?
Mn3 O5 2.198(5) 7_666 ?
Mn3 O6 2.363(5) 7_666 ?
Mn3 O17 2.148(4) 2_655 ?
Mn3 O18 2.161(4) . ?
Mn3 C9 2.622(7) 7_666 ?
O19 C32 1.201(17) . ?
O19 C32 1.218(16) 7_666 ?
O1 C1 1.271(7) . ?
O2 C1 1.255(7) . ?
O3 Mn3 2.191(4) 4_645 ?
O3 C8 1.267(7) . ?
O4 Mn3 2.172(4) 3_545 ?
O4 C8 1.238(7) . ?
O5 Mn3 2.198(5) 7_666 ?
O5 C9 1.235(9) . ?
O6 Mn3 2.363(5) 7_666 ?
O6 C9 1.201(8) . ?
O7 C10 1.250(7) . ?
O8 C10 1.244(7) . ?
O9 Mn1 2.217(4) 4_645 ?
O9 C17 1.242(7) . ?
O10 Mn2 2.154(4) 4_645 ?
O10 C17 1.247(6) . ?
O11 Mn2 2.262(4) 6_566 ?
O11 C18 1.224(7) . ?
O12 Mn2 2.251(4) 6_566 ?
O12 C18 1.251(7) . ?
O13 C19 1.239(8) . ?
O14 C19 1.264(8) . ?
O15 C26 1.326(9) . ?
O16 C26 1.319(9) . ?
O17 Mn3 2.148(4) 2_655 ?
O17 C27 1.266(7) . ?
O18 C27 1.243(7) . ?
C1 C2 1.485(7) . ?
C2 C3 1.418(7) . ?
C2 C7 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(7) . ?
C4 C5 1.376(7) . ?
C4 C8 1.499(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(8) . ?
C6 C7 1.370(8) . ?
C6 C9 1.528(8) . ?
C7 H7 0.9300 . ?
C9 Mn3 2.622(7) 7_666 ?
C10 C11 1.507(7) . ?
C11 C12 1.389(7) . ?
C11 C16 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C13 C14 1.385(7) . ?
C13 C17 1.499(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(8) . ?
C15 C16 1.372(7) . ?
C15 C18 1.501(7) . ?
C16 H16 0.9300 . ?
C18 Mn2 2.604(5) 6_566 ?
C19 C20 1.511(8) . ?
C20 C21 1.368(12) . ?
C20 C25 1.376(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.440(15) . ?
C22 C23 1.435(16) . ?
C22 C26 1.350(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(13) . ?
C24 C25 1.399(8) . ?
C24 C27 1.494(8) . ?
C25 H25 0.9300 . ?
N1 C28 1.485(9) . ?
N1 C29 1.496(10) . ?
N1 C30 1.458(12) . ?
N1 C31 1.456(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O19 1.218(16) 7_666 ?
C32 C32 1.02(2) 7_666 ?
C32 C33 1.433(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 Mn1 O2 104.6(2) . . ?
O19 Mn1 O8 96.03(19) . . ?
O19 Mn1 O9 92.13(17) . 4_655 ?
O19 Mn1 O14 104.8(2) . . ?
O2 Mn1 O8 85.84(19) . . ?
O2 Mn1 O9 94.15(18) . 4_655 ?
O2 Mn1 O14 150.55(17) . . ?
O8 Mn1 O9 171.57(17) . 4_655 ?
O14 Mn1 O8 89.3(2) . . ?
O14 Mn1 O9 86.53(18) . 4_655 ?
O1 Mn2 O10 85.5(2) . 4_655 ?
O1 Mn2 O11 102.7(2) . 6_565 ?
O1 Mn2 O12 102.1(2) . 6_565 ?
O1 Mn2 C18 104.95(18) . 6_565 ?
O7 Mn2 O1 83.3(2) . . ?
O7 Mn2 O10 127.12(17) . 4_655 ?
O7 Mn2 O11 90.76(16) . 6_565 ?
O7 Mn2 O12 147.46(16) . 6_565 ?
O7 Mn2 C18 118.78(18) . 6_565 ?
O10 Mn2 O11 142.07(17) 4_655 6_565 ?
O10 Mn2 O12 85.42(17) 4_655 6_565 ?
O10 Mn2 C18 114.05(18) 4_655 6_565 ?
O11 Mn2 C18 28.03(17) 6_565 6_565 ?
O12 Mn2 O11 56.70(16) 6_565 6_565 ?
O12 Mn2 C18 28.69(17) 6_565 6_565 ?
O13 Mn2 O1 153.9(2) . . ?
O13 Mn2 O7 84.8(2) . . ?
O13 Mn2 O10 83.3(2) . 4_655 ?
O13 Mn2 O11 100.6(2) . 6_565 ?
O13 Mn2 O12 100.5(2) . 6_565 ?
O13 Mn2 C18 101.1(2) . 6_565 ?
O3 Mn3 O5 95.5(2) 4_655 7_666 ?
O3 Mn3 O6 96.3(2) 4_655 7_666 ?
O3 Mn3 C9 97.41(19) 4_655 7_666 ?
O4 Mn3 O3 92.1(2) 3_455 4_655 ?
O4 Mn3 O5 82.53(19) 3_455 7_666 ?
O4 Mn3 O6 137.42(17) 3_455 7_666 ?
O4 Mn3 C9 110.3(2) 3_455 7_666 ?
O5 Mn3 O6 55.18(19) 7_666 7_666 ?
O5 Mn3 C9 27.9(2) 7_666 7_666 ?
O6 Mn3 C9 27.3(2) 7_666 7_666 ?
O17 Mn3 O3 163.76(18) 2_655 4_655 ?
O17 Mn3 O4 85.6(2) 2_655 3_455 ?
O17 Mn3 O5 100.2(2) 2_655 7_666 ?
O17 Mn3 O6 96.2(2) 2_655 7_666 ?
O17 Mn3 O18 85.6(2) 2_655 . ?
O17 Mn3 C9 98.5(2) 2_655 7_666 ?
O18 Mn3 O3 84.8(2) . 4_655 ?
O18 Mn3 O4 135.54(17) . 3_455 ?
O18 Mn3 O5 141.92(19) . 7_666 ?
O18 Mn3 O6 86.87(17) . 7_666 ?
O18 Mn3 C9 114.1(2) . 7_666 ?
C32 O19 Mn1 156.7(8) 7_666 . ?
C32 O19 Mn1 152.7(7) . . ?
C32 O19 C32 49.9(10) . 7_666 ?
C1 O1 Mn2 122.6(4) . . ?
C1 O2 Mn1 136.2(4) . . ?
C8 O3 Mn3 107.2(4) . 4_645 ?
C8 O4 Mn3 158.5(5) . 3_545 ?
C9 O5 Mn3 95.5(4) . 7_666 ?
C9 O6 Mn3 88.5(4) . 7_666 ?
C10 O7 Mn2 133.6(4) . . ?
C10 O8 Mn1 127.0(4) . . ?
C17 O9 Mn1 102.1(3) . 4_645 ?
C17 O10 Mn2 169.1(4) . 4_645 ?
C18 O11 Mn2 91.7(3) . 6_566 ?
C18 O12 Mn2 91.5(4) . 6_566 ?
C19 O13 Mn2 134.0(5) . . ?
C19 O14 Mn1 125.0(4) . . ?
C27 O17 Mn3 132.3(4) . 2_655 ?
C27 O18 Mn3 127.0(4) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 117.4(5) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 120.8(5) . . ?
C7 C2 C3 117.8(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C8 120.3(5) . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 C8 120.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 C9 118.8(5) . . ?
C7 C6 C9 121.5(6) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
O3 C8 C4 119.4(5) . . ?
O4 C8 O3 124.1(5) . . ?
O4 C8 C4 116.4(5) . . ?
O5 C9 Mn3 56.5(3) . 7_666 ?
O5 C9 C6 118.3(6) . . ?
O6 C9 Mn3 64.3(4) . 7_666 ?
O6 C9 O5 120.7(6) . . ?
O6 C9 C6 120.9(6) . . ?
C6 C9 Mn3 174.8(5) . 7_666 ?
O7 C10 C11 116.1(5) . . ?
O8 C10 O7 126.3(5) . . ?
O8 C10 C11 117.5(5) . . ?
C12 C11 C10 119.9(5) . . ?
C16 C11 C10 121.6(5) . . ?
C16 C11 C12 118.4(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C17 121.0(5) . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 C17 120.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C18 120.5(5) . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 C18 120.5(5) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
O9 C17 O10 121.1(5) . . ?
O9 C17 C13 120.7(5) . . ?
O10 C17 C13 118.1(5) . . ?
O11 C18 Mn2 60.3(3) . 6_566 ?
O11 C18 O12 120.0(5) . . ?
O11 C18 C15 121.2(5) . . ?
O12 C18 Mn2 59.8(3) . 6_566 ?
O12 C18 C15 118.8(5) . . ?
C15 C18 Mn2 178.0(4) . 6_566 ?
O13 C19 O14 127.2(6) . . ?
O13 C19 C20 116.3(6) . . ?
O14 C19 C20 116.4(5) . . ?
C21 C20 C19 116.7(7) . . ?
C21 C20 C25 121.0(7) . . ?
C25 C20 C19 122.1(6) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(10) . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 116.3(10) . . ?
C26 C22 C21 122.1(11) . . ?
C26 C22 C23 120.9(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(10) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 C27 119.2(7) . . ?
C25 C24 C27 120.9(6) . . ?
C20 C25 C24 120.5(6) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O15 C26 C22 123.4(10) . . ?
O16 C26 O15 113.1(9) . . ?
O16 C26 C22 123.0(10) . . ?
O17 C27 C24 115.3(6) . . ?
O18 C27 O17 126.2(6) . . ?
O18 C27 C24 118.4(5) . . ?
C28 N1 C29 109.7(6) . . ?
C30 N1 C28 109.8(7) . . ?
C30 N1 C29 109.4(8) . . ?
C31 N1 C28 111.6(7) . . ?
C31 N1 C29 108.7(7) . . ?
C31 N1 C30 107.6(8) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O19 C32 O19 130.1(10) . 7_666 ?
O19 C32 C33 114.4(15) . . ?
O19 C32 C33 115.3(16) 7_666 . ?
C32 C32 O19 65.9(18) 7_666 . ?
C32 C32 O19 64.2(16) 7_666 7_666 ?
C32 C32 C33 175(2) 7_666 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_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 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.853
