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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2224970'
loop_
_audit_author_name
_audit_author_address
Zhiwei.Yang
;CCDC
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H110 Co2 Mn4 N4 O22, 1[C5N1H5], 1[]'
_chemical_formula_sum            'C70 H110 Co2 Mn4 N4 O22'
_chemical_formula_weight         1697.23
_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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   14.1256(5)
_cell_length_b                   23.1528(7)
_cell_length_c                   28.0634(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9178.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18372
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.73
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.488
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22065
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.625
_diffrn_reflns_theta_min         3.818
_diffrn_ambient_temperature      293
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      '708 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6256
_reflns_number_total             8249
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     555
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+15.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1618
_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
 C12-C2 \\sim C12-C9
 with sigma of 0.02
 C12-C17 \\sim C12-C37
 with sigma of 0.02
 C33-C12 \\sim C9-C12 \\sim C2-C12 \\sim C37-C12 \\sim C17-C12 \\sim C35-C12
 with sigma of 0.02
 C12-C33 \\sim C12-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C9 \\sim C12 \\sim C17 \\sim C33 \\sim C35 \\sim C37: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C20 \\sim C29 \\sim C31: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C14 \\sim C5 \\sim C21 \\sim C38: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
 Fixed X: C17(0.51014)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C13(H13), C19(H19), C22(H22), C24(H24), C26(H26), C27(H27),
 C32(H32), C34(H34)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.59067(3) 0.750000 0.0290(2) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.71184(3) 0.750000 0.0291(2) Uani 1 2 d S T P . .
Mn1 Mn 0.58183(5) 0.63514(3) 0.65089(2) 0.03922(18) Uani 1 1 d . . . . .
Mn2 Mn 0.33119(5) 0.66860(3) 0.68389(2) 0.03894(18) Uani 1 1 d . . . . .
O1 O 0.52244(18) 0.65134(10) 0.79359(9) 0.0288(5) Uani 1 1 d . . . . .
O2 O 0.6783(2) 0.70372(13) 0.66548(11) 0.0489(8) Uani 1 1 d . . . . .
O3 O 0.5267(2) 0.54960(12) 0.63780(11) 0.0491(8) Uani 1 1 d . . . . .
O4 O 0.4586(2) 0.52936(11) 0.70702(10) 0.0421(7) Uani 1 1 d . . . . .
O5 O 0.3524(2) 0.63491(14) 0.61448(11) 0.0546(8) Uani 1 1 d . . . . .
O6 O 0.3543(2) 0.58660(12) 0.78312(10) 0.0395(6) Uani 1 1 d . . . . .
O7 O 0.2622(2) 0.59923(13) 0.71976(12) 0.0512(8) Uani 1 1 d . . . . .
O8 O 0.5028(2) 0.77289(11) 0.79791(10) 0.0416(7) Uani 1 1 d . . . . .
O9 O 0.4947(3) 0.66890(14) 0.59613(11) 0.0534(8) Uani 1 1 d . . . . .
O10 O 0.6596(2) 0.71666(12) 0.74325(10) 0.0411(7) Uani 1 1 d . . . . .
O11 O 0.6310(2) 0.75362(12) 0.84147(11) 0.0481(8) Uani 1 1 d . . . . .
N1 N 0.6814(3) 0.61508(18) 0.58684(15) 0.0597(11) Uani 1 1 d . . . . .
N2 N 0.1807(3) 0.6912(2) 0.65369(16) 0.0596(11) Uani 1 1 d . . . . .
C1 C 0.2802(3) 0.57652(17) 0.75934(16) 0.0404(9) Uani 1 1 d . . . . .
C2 C 0.4730(13) 0.8789(7) 0.8361(7) 0.087(4) Uani 0.506(13) 1 d D U P A 1
H2A H 0.493906 0.887759 0.804436 0.131 Uiso 0.506(13) 1 calc R U P A 1
H2B H 0.468417 0.913873 0.854353 0.131 Uiso 0.506(13) 1 calc R U P A 1
H2C H 0.412052 0.860590 0.834777 0.131 Uiso 0.506(13) 1 calc R U P A 1
C3 C 0.4942(8) 0.4428(3) 0.6015(3) 0.140(4) Uani 1 1 d . . . . .
H3A H 0.490118 0.471842 0.577192 0.210 Uiso 1 1 calc R U . . .
H3B H 0.468409 0.407193 0.589696 0.210 Uiso 1 1 calc R U . . .
H3C H 0.559334 0.437092 0.610128 0.210 Uiso 1 1 calc R U . . .
C4 C 0.5610(3) 0.78368(16) 0.83088(15) 0.0407(9) Uani 1 1 d . . . . .
C5 C 0.1462(6) 0.5076(4) 0.7416(3) 0.118(3) Uani 1 1 d . U . . .
H5A H 0.116049 0.537582 0.723536 0.177 Uiso 1 1 calc R U . . .
H5B H 0.098915 0.483509 0.756032 0.177 Uiso 1 1 calc R U . . .
H5C H 0.184997 0.484629 0.720786 0.177 Uiso 1 1 calc R U . . .
C6 C 0.7005(3) 0.72627(18) 0.70425(16) 0.0409(9) Uani 1 1 d . . . . .
C7 C 0.7697(8) 0.6016(4) 0.5004(3) 0.153(5) Uani 1 1 d . . . . .
H7 H 0.799846 0.596882 0.471180 0.183 Uiso 1 1 calc R U . . .
C8 C 0.4785(3) 0.51859(17) 0.66427(16) 0.0429(10) Uani 1 1 d . . . . .
C9 C 0.5233(17) 0.8868(6) 0.8244(6) 0.095(5) Uani 0.494(13) 1 d D U P A 2
H9A H 0.577754 0.892221 0.804438 0.143 Uiso 0.494(13) 1 calc R U P A 2
H9B H 0.510213 0.921848 0.841416 0.143 Uiso 0.494(13) 1 calc R U P A 2
H9C H 0.469714 0.876756 0.805070 0.143 Uiso 0.494(13) 1 calc R U P A 2
C10 C 0.4127(4) 0.65237(19) 0.58522(17) 0.0518(11) Uani 1 1 d . . . . .
C11 C 0.0835(6) 0.7513(4) 0.6052(3) 0.112(3) Uani 1 1 d . . . . .
H11 H 0.073201 0.787359 0.591563 0.135 Uiso 1 1 calc R U . . .
C12 C 0.5425(4) 0.8390(2) 0.85934(18) 0.0636(14) Uani 1 1 d D U . . .
C13 C 0.7786(8) 0.6504(4) 0.5247(3) 0.143(4) Uani 1 1 d . . . . .
H13 H 0.815185 0.680547 0.512865 0.171 Uiso 1 1 calc R U . . .
C14 C 0.2073(4) 0.5342(2) 0.7799(2) 0.0595(13) Uani 1 1 d . U . . .
C15 C 0.3747(9) 0.5926(4) 0.5160(3) 0.148(4) Uani 1 1 d . U . . .
H15A H 0.434144 0.572997 0.519499 0.221 Uiso 1 1 calc R U . . .
H15B H 0.356472 0.592605 0.483025 0.221 Uiso 1 1 calc R U . . .
H15C H 0.327228 0.573200 0.534479 0.221 Uiso 1 1 calc R U . . .
C16 C 0.7855(4) 0.7682(2) 0.70469(19) 0.0572(12) Uani 1 1 d . . . . .
C17 C 0.510140 0.8213(7) 0.9078(4) 0.107(4) Uani 0.506(13) 1 d D U P A 1
H17A H 0.453967 0.798227 0.905121 0.160 Uiso 0.506(13) 1 calc R U P A 1
H17B H 0.496643 0.855138 0.926441 0.160 Uiso 0.506(13) 1 calc R U P A 1
H17C H 0.559006 0.799273 0.923133 0.160 Uiso 0.506(13) 1 calc R U P A 1
C18 C 0.4391(5) 0.4619(2) 0.6446(2) 0.0708(16) Uani 1 1 d . . . . .
C19 C 0.0397(5) 0.6554(4) 0.6189(3) 0.109(3) Uani 1 1 d . . . . .
H19 H -0.001375 0.624494 0.614619 0.131 Uiso 1 1 calc R U . . .
C20 C 0.3843(6) 0.6526(3) 0.5328(2) 0.0799(17) Uani 1 1 d . U . . .
C21 C 0.2602(6) 0.4859(3) 0.8057(4) 0.125(3) Uani 1 1 d . U . . .
H21A H 0.303886 0.467922 0.784069 0.187 Uiso 1 1 calc R U . . .
H21B H 0.215753 0.457720 0.816959 0.187 Uiso 1 1 calc R U . . .
H21C H 0.294373 0.501793 0.832202 0.187 Uiso 1 1 calc R U . . .
C22 C 0.1614(5) 0.7414(3) 0.6334(3) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.203074 0.771903 0.638609 0.103 Uiso 1 1 calc R U . . .
C23 C 0.4386(8) 0.4163(3) 0.6822(3) 0.136(4) Uani 1 1 d . . . . .
H23A H 0.501574 0.411163 0.694264 0.204 Uiso 1 1 calc R U . . .
H23B H 0.416471 0.380642 0.668739 0.204 Uiso 1 1 calc R U . . .
H23C H 0.397334 0.427793 0.707656 0.204 Uiso 1 1 calc R U . . .
C24 C 0.7331(6) 0.6557(3) 0.5676(2) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.739325 0.690362 0.584108 0.116 Uiso 1 1 calc R U . . .
C25 C 0.3370(6) 0.4764(4) 0.6299(3) 0.132(3) Uani 1 1 d . . . . .
H25A H 0.303707 0.492349 0.656623 0.198 Uiso 1 1 calc R U . . .
H25B H 0.305672 0.441797 0.619472 0.198 Uiso 1 1 calc R U . . .
H25C H 0.337902 0.503941 0.604347 0.198 Uiso 1 1 calc R U . . .
C26 C 0.1190(5) 0.6496(3) 0.6466(3) 0.089(2) Uani 1 1 d . . . . .
H26 H 0.129764 0.614200 0.661200 0.107 Uiso 1 1 calc R U . . .
C27 C 0.7157(8) 0.5588(4) 0.5189(3) 0.150(5) Uani 1 1 d . . . . .
H27 H 0.706431 0.524547 0.502235 0.180 Uiso 1 1 calc R U . . .
C28 C 0.8701(4) 0.7343(3) 0.7203(3) 0.102(2) Uani 1 1 d . . . . .
H28A H 0.859020 0.718856 0.751588 0.153 Uiso 1 1 calc R U . . .
H28B H 0.924604 0.759029 0.721054 0.153 Uiso 1 1 calc R U . . .
H28C H 0.880948 0.703175 0.698377 0.153 Uiso 1 1 calc R U . . .
C29 C 0.4544(8) 0.6834(5) 0.5024(3) 0.142(3) Uani 1 1 d . U . . .
H29A H 0.466714 0.720913 0.515512 0.213 Uiso 1 1 calc R U . . .
H29B H 0.429459 0.687464 0.470708 0.213 Uiso 1 1 calc R U . . .
H29C H 0.512189 0.661622 0.501236 0.213 Uiso 1 1 calc R U . . .
C30 C 0.8031(5) 0.7935(3) 0.6551(2) 0.097(2) Uani 1 1 d . . . . .
H30A H 0.819440 0.762961 0.633450 0.145 Uiso 1 1 calc R U . . .
H30B H 0.854138 0.820812 0.656634 0.145 Uiso 1 1 calc R U . . .
H30C H 0.746839 0.812515 0.644113 0.145 Uiso 1 1 calc R U . . .
C31 C 0.2897(8) 0.6842(5) 0.5273(3) 0.152(4) Uani 1 1 d . U . . .
H31A H 0.242994 0.666079 0.547224 0.228 Uiso 1 1 calc R U . . .
H31B H 0.269554 0.682482 0.494700 0.228 Uiso 1 1 calc R U . . .
H31C H 0.297114 0.723806 0.536722 0.228 Uiso 1 1 calc R U . . .
C32 C 0.6757(6) 0.5669(3) 0.5620(3) 0.104(3) Uani 1 1 d . . . . .
H32 H 0.641690 0.536360 0.575047 0.125 Uiso 1 1 calc R U . . .
C33 C 0.6386(9) 0.8698(6) 0.8658(7) 0.091(4) Uani 0.506(13) 1 d D U P A 1
H33A H 0.684971 0.842477 0.876696 0.137 Uiso 0.506(13) 1 calc R U P A 1
H33B H 0.632079 0.900125 0.888933 0.137 Uiso 0.506(13) 1 calc R U P A 1
H33C H 0.658477 0.885897 0.835959 0.137 Uiso 0.506(13) 1 calc R U P A 1
C34 C 0.0222(5) 0.7073(4) 0.5978(3) 0.106(3) Uani 1 1 d . . . . .
H34 H -0.030909 0.712371 0.578628 0.128 Uiso 1 1 calc R U . . .
C35 C 0.6178(13) 0.8513(8) 0.8952(7) 0.105(4) Uani 0.494(13) 1 d D U P A 2
H35A H 0.621795 0.819790 0.917317 0.158 Uiso 0.494(13) 1 calc R U P A 2
H35B H 0.602689 0.886176 0.911991 0.158 Uiso 0.494(13) 1 calc R U P A 2
H35C H 0.677501 0.855797 0.879213 0.158 Uiso 0.494(13) 1 calc R U P A 2
C36 C 0.7652(6) 0.8164(3) 0.7398(3) 0.100(2) Uani 1 1 d . . . . .
H36A H 0.711395 0.838180 0.729188 0.149 Uiso 1 1 calc R U . . .
H36B H 0.819314 0.841424 0.741942 0.149 Uiso 1 1 calc R U . . .
H36C H 0.752199 0.800202 0.770625 0.149 Uiso 1 1 calc R U . . .
C37 C 0.4536(11) 0.8251(7) 0.8889(5) 0.097(4) Uani 0.494(13) 1 d D U P A 2
H37A H 0.400157 0.821035 0.868020 0.146 Uiso 0.494(13) 1 calc R U P A 2
H37B H 0.441957 0.855903 0.911036 0.146 Uiso 0.494(13) 1 calc R U P A 2
H37C H 0.463190 0.789719 0.906052 0.146 Uiso 0.494(13) 1 calc R U P A 2
C38 C 0.1481(6) 0.5660(3) 0.8145(3) 0.119(3) Uani 1 1 d . U . . .
H38A H 0.187778 0.582332 0.838770 0.179 Uiso 1 1 calc R U . . .
H38B H 0.103544 0.539936 0.828798 0.179 Uiso 1 1 calc R U . . .
H38C H 0.114659 0.596304 0.798358 0.179 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co2 2.8053(11) . ?
Co1 O1 1.889(2) . ?
Co1 O1 1.889(2) 3_656 ?
Co1 O4 1.953(3) . ?
Co1 O4 1.953(3) 3_656 ?
Co1 O6 2.260(3) 3_656 ?
Co1 O6 2.260(3) . ?
Co2 O1 1.886(2) 3_656 ?
Co2 O1 1.886(2) . ?
Co2 O8 1.951(3) 3_656 ?
Co2 O8 1.951(3) . ?
Co2 O10 2.264(3) . ?
Co2 O10 2.265(3) 3_656 ?
Mn1 O1 2.177(3) 3_656 ?
Mn1 O2 2.132(3) . ?
Mn1 O3 2.160(3) . ?
Mn1 O6 2.346(3) 3_656 ?
Mn1 O9 2.119(3) . ?
Mn1 N1 2.330(4) . ?
Mn2 O1 2.199(3) 3_656 ?
Mn2 O5 2.120(3) . ?
Mn2 O7 2.131(3) . ?
Mn2 O10 2.332(3) 3_656 ?
Mn2 O11 2.160(3) 3_656 ?
Mn2 N2 2.348(4) . ?
O2 C6 1.247(5) . ?
O3 C8 1.237(5) . ?
O4 C8 1.257(5) . ?
O5 C10 1.251(6) . ?
O6 C1 1.263(5) . ?
O7 C1 1.255(5) . ?
O8 C4 1.262(5) . ?
O9 C10 1.257(6) . ?
O10 C6 1.258(5) . ?
O11 C4 1.245(5) . ?
N1 C24 1.307(7) . ?
N1 C32 1.319(7) . ?
N2 C22 1.322(7) . ?
N2 C26 1.314(8) . ?
C1 C14 1.535(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C12 1.497(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C18 1.506(8) . ?
C4 C12 1.532(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C14 1.510(9) . ?
C6 C16 1.545(6) . ?
C7 H7 0.9300 . ?
C7 C13 1.326(10) . ?
C7 C27 1.354(11) . ?
C8 C18 1.528(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C12 1.503(11) . ?
C10 C20 1.526(7) . ?
C11 H11 0.9300 . ?
C11 C22 1.375(9) . ?
C11 C34 1.354(11) . ?
C12 C17 1.493(12) . ?
C12 C33 1.544(11) . ?
C12 C35 1.491(12) . ?
C12 C37 1.539(12) . ?
C13 H13 0.9300 . ?
C13 C24 1.371(9) . ?
C14 C21 1.527(9) . ?
C14 C38 1.477(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C20 1.473(9) . ?
C16 C28 1.495(9) . ?
C16 C30 1.530(8) . ?
C16 C36 1.517(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.492(9) . ?
C18 C25 1.537(11) . ?
C19 H19 0.9300 . ?
C19 C26 1.369(10) . ?
C19 C34 1.362(11) . ?
C20 C29 1.489(10) . ?
C20 C31 1.531(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C32 1.347(9) . ?
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 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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 Co1 Co2 41.97(7) 3_656 . ?
O1 Co1 Co2 41.98(7) . . ?
O1 Co1 O1 83.95(15) 3_656 . ?
O1 Co1 O4 172.18(12) 3_656 3_656 ?
O1 Co1 O4 95.18(11) 3_656 . ?
O1 Co1 O4 172.18(12) . . ?
O1 Co1 O4 95.18(11) . 3_656 ?
O1 Co1 O6 98.31(11) . 3_656 ?
O1 Co1 O6 85.27(11) 3_656 3_656 ?
O1 Co1 O6 98.31(11) 3_656 . ?
O1 Co1 O6 85.27(11) . . ?
O4 Co1 Co2 136.64(9) . . ?
O4 Co1 Co2 136.63(9) 3_656 . ?
O4 Co1 O4 86.73(18) . 3_656 ?
O4 Co1 O6 87.18(11) 3_656 3_656 ?
O4 Co1 O6 89.35(11) . 3_656 ?
O4 Co1 O6 87.17(11) . . ?
O4 Co1 O6 89.34(11) 3_656 . ?
O6 Co1 Co2 92.40(7) . . ?
O6 Co1 Co2 92.39(7) 3_656 . ?
O6 Co1 O6 175.21(14) . 3_656 ?
O1 Co2 Co1 42.05(7) 3_656 . ?
O1 Co2 Co1 42.05(7) . . ?
O1 Co2 O1 84.11(15) 3_656 . ?
O1 Co2 O8 171.16(12) 3_656 . ?
O1 Co2 O8 95.03(11) . . ?
O1 Co2 O8 95.03(11) 3_656 3_656 ?
O1 Co2 O8 171.16(12) . 3_656 ?
O1 Co2 O10 85.62(11) 3_656 3_656 ?
O1 Co2 O10 98.60(11) . 3_656 ?
O1 Co2 O10 98.60(11) 3_656 . ?
O1 Co2 O10 85.62(11) . . ?
O8 Co2 Co1 136.42(9) . . ?
O8 Co2 Co1 136.42(9) 3_656 . ?
O8 Co2 O8 87.16(17) . 3_656 ?
O8 Co2 O10 90.09(12) 3_656 3_656 ?
O8 Co2 O10 85.81(12) . 3_656 ?
O8 Co2 O10 90.09(12) . . ?
O8 Co2 O10 85.81(12) 3_656 . ?
O10 Co2 Co1 92.83(7) . . ?
O10 Co2 Co1 92.83(7) 3_656 . ?
O10 Co2 O10 174.34(15) . 3_656 ?
O1 Mn1 O6 77.16(9) 3_656 3_656 ?
O1 Mn1 N1 174.53(14) 3_656 . ?
O2 Mn1 O1 99.60(11) . 3_656 ?
O2 Mn1 O3 161.12(14) . . ?
O2 Mn1 O6 87.68(12) . 3_656 ?
O2 Mn1 N1 84.86(14) . . ?
O3 Mn1 O1 92.04(10) . 3_656 ?
O3 Mn1 O6 80.43(12) . 3_656 ?
O3 Mn1 N1 84.48(13) . . ?
O9 Mn1 O1 93.59(12) . 3_656 ?
O9 Mn1 O2 103.64(13) . . ?
O9 Mn1 O3 90.30(13) . . ?
O9 Mn1 O6 166.56(12) . 3_656 ?
O9 Mn1 N1 82.22(16) . . ?
N1 Mn1 O6 106.34(14) . 3_656 ?
O1 Mn2 O10 77.40(10) 3_656 3_656 ?
O1 Mn2 N2 174.77(13) 3_656 . ?
O5 Mn2 O1 93.71(12) . 3_656 ?
O5 Mn2 O7 102.79(13) . . ?
O5 Mn2 O10 166.83(12) . 3_656 ?
O5 Mn2 O11 89.86(13) . 3_656 ?
O5 Mn2 N2 83.00(15) . . ?
O7 Mn2 O1 99.06(11) . 3_656 ?
O7 Mn2 O10 88.34(12) . 3_656 ?
O7 Mn2 O11 162.79(13) . 3_656 ?
O7 Mn2 N2 85.67(15) . . ?
O10 Mn2 N2 105.12(13) 3_656 . ?
O11 Mn2 O1 91.60(11) 3_656 3_656 ?
O11 Mn2 O10 80.80(11) 3_656 3_656 ?
O11 Mn2 N2 84.35(15) 3_656 . ?
Co1 O1 Mn1 102.81(11) . 3_656 ?
Co1 O1 Mn2 118.62(12) . 3_656 ?
Co2 O1 Co1 95.97(11) . . ?
Co2 O1 Mn1 118.58(12) . 3_656 ?
Co2 O1 Mn2 102.09(11) . 3_656 ?
Mn1 O1 Mn2 117.51(11) 3_656 3_656 ?
C6 O2 Mn1 129.8(3) . . ?
C8 O3 Mn1 128.9(3) . . ?
C8 O4 Co1 131.8(3) . . ?
C10 O5 Mn2 125.5(3) . . ?
Co1 O6 Mn1 87.39(10) . 3_656 ?
C1 O6 Co1 123.0(3) . . ?
C1 O6 Mn1 145.5(3) . 3_656 ?
C1 O7 Mn2 129.8(3) . . ?
C4 O8 Co2 131.4(3) . . ?
C10 O9 Mn1 126.8(3) . . ?
Co2 O10 Mn2 87.64(10) . 3_656 ?
C6 O10 Co2 122.6(3) . . ?
C6 O10 Mn2 145.3(3) . 3_656 ?
C4 O11 Mn2 128.8(3) . 3_656 ?
C24 N1 Mn1 120.8(4) . . ?
C24 N1 C32 115.2(5) . . ?
C32 N1 Mn1 122.7(4) . . ?
C22 N2 Mn2 122.5(4) . . ?
C26 N2 Mn2 119.5(4) . . ?
C26 N2 C22 116.2(5) . . ?
O6 C1 C14 118.4(4) . . ?
O7 C1 O6 124.0(4) . . ?
O7 C1 C14 117.6(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C2 H2A 109.5 . . ?
C12 C2 H2B 109.5 . . ?
C12 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 C3 H3A 109.5 . . ?
C18 C3 H3B 109.5 . . ?
C18 C3 H3C 109.5 . . ?
O8 C4 C12 115.9(4) . . ?
O11 C4 O8 125.5(4) . . ?
O11 C4 C12 118.6(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C5 H5A 109.5 . . ?
C14 C5 H5B 109.5 . . ?
C14 C5 H5C 109.5 . . ?
O2 C6 O10 124.7(4) . . ?
O2 C6 C16 117.7(4) . . ?
O10 C6 C16 117.5(4) . . ?
C13 C7 H7 120.7 . . ?
C13 C7 C27 118.6(7) . . ?
C27 C7 H7 120.7 . . ?
O3 C8 O4 125.5(4) . . ?
O3 C8 C18 118.8(4) . . ?
O4 C8 C18 115.7(4) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
O5 C10 O9 124.5(5) . . ?
O5 C10 C20 117.1(5) . . ?
O9 C10 C20 118.4(5) . . ?
C22 C11 H11 120.8 . . ?
C34 C11 H11 120.8 . . ?
C34 C11 C22 118.4(8) . . ?
C2 C12 C4 113.6(8) . . ?
C2 C12 C33 110.1(10) . . ?
C4 C12 C33 107.3(7) . . ?
C4 C12 C37 104.2(6) . . ?
C9 C12 C4 107.8(8) . . ?
C9 C12 C37 111.0(11) . . ?
C17 C12 C2 111.4(10) . . ?
C17 C12 C4 107.4(7) . . ?
C17 C12 C33 106.7(9) . . ?
C35 C12 C4 112.9(8) . . ?
C35 C12 C9 115.3(11) . . ?
C35 C12 C37 105.0(11) . . ?
C7 C13 H13 120.5 . . ?
C7 C13 C24 119.0(7) . . ?
C24 C13 H13 120.5 . . ?
C5 C14 C1 112.1(5) . . ?
C5 C14 C21 108.5(6) . . ?
C21 C14 C1 108.4(5) . . ?
C38 C14 C1 108.0(4) . . ?
C38 C14 C5 110.4(6) . . ?
C38 C14 C21 109.3(7) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C15 H15A 109.5 . . ?
C20 C15 H15B 109.5 . . ?
C20 C15 H15C 109.5 . . ?
C28 C16 C6 107.1(4) . . ?
C28 C16 C30 109.8(6) . . ?
C28 C16 C36 110.3(6) . . ?
C30 C16 C6 111.1(4) . . ?
C36 C16 C6 108.7(5) . . ?
C36 C16 C30 109.9(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 C8 110.8(5) . . ?
C3 C18 C25 109.5(7) . . ?
C8 C18 C25 104.6(5) . . ?
C23 C18 C3 111.2(6) . . ?
C23 C18 C8 110.8(5) . . ?
C23 C18 C25 109.8(7) . . ?
C26 C19 H19 120.6 . . ?
C34 C19 H19 120.6 . . ?
C34 C19 C26 118.8(7) . . ?
C10 C20 C31 109.1(6) . . ?
C15 C20 C10 109.2(5) . . ?
C15 C20 C29 109.2(7) . . ?
C15 C20 C31 109.8(8) . . ?
C29 C20 C10 112.3(6) . . ?
C29 C20 C31 107.2(7) . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C11 124.0(7) . . ?
N2 C22 H22 118.0 . . ?
C11 C22 H22 118.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C13 124.0(6) . . ?
N1 C24 H24 118.0 . . ?
C13 C24 H24 118.0 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C19 123.8(7) . . ?
N2 C26 H26 118.1 . . ?
C19 C26 H26 118.1 . . ?
C7 C27 H27 120.7 . . ?
C32 C27 C7 118.6(7) . . ?
C32 C27 H27 120.7 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C31 H31A 109.5 . . ?
C20 C31 H31B 109.5 . . ?
C20 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C27 124.5(6) . . ?
N1 C32 H32 117.7 . . ?
C27 C32 H32 117.7 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 C19 118.7(7) . . ?
C11 C34 H34 120.7 . . ?
C19 C34 H34 120.7 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
C16 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C37 H37A 109.5 . . ?
C12 C37 H37B 109.5 . . ?
C12 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C38 H38A 109.5 . . ?
C14 C38 H38B 109.5 . . ?
C14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 Co2 O1 Mn1 -108.11(17) . . . 3_656 ?
Co1 Co2 O1 Mn2 120.99(14) . . . 3_656 ?
Co1 O4 C8 O3 -6.2(8) . . . . ?
Co1 O4 C8 C18 173.5(4) . . . . ?
Co1 O6 C1 O7 -43.9(5) . . . . ?
Co1 O6 C1 C14 136.3(3) . . . . ?
Co2 Co1 O1 Mn1 121.14(15) . . . 3_656 ?
Co2 Co1 O1 Mn2 -107.28(16) . . . 3_656 ?
Co2 O8 C4 O11 -3.8(7) . . . . ?
Co2 O8 C4 C12 175.6(3) . . . . ?
Co2 O10 C6 O2 -43.1(6) . . . . ?
Co2 O10 C6 C16 138.0(3) . . . . ?
Mn1 O2 C6 O10 -9.3(7) . . . . ?
Mn1 O2 C6 C16 169.6(3) . . . . ?
Mn1 O3 C8 O4 -6.8(8) . . . . ?
Mn1 O3 C8 C18 173.5(4) . . . . ?
Mn1 O6 C1 O7 104.2(5) 3_656 . . . ?
Mn1 O6 C1 C14 -75.5(6) 3_656 . . . ?
Mn1 O9 C10 O5 35.2(7) . . . . ?
Mn1 O9 C10 C20 -143.9(4) . . . . ?
Mn1 N1 C24 C13 -166.6(8) . . . . ?
Mn1 N1 C32 C27 164.2(9) . . . . ?
Mn2 O5 C10 O9 37.2(7) . . . . ?
Mn2 O5 C10 C20 -143.6(4) . . . . ?
Mn2 O7 C1 O6 -10.3(6) . . . . ?
Mn2 O7 C1 C14 169.4(3) . . . . ?
Mn2 O10 C6 O2 103.8(6) 3_656 . . . ?
Mn2 O10 C6 C16 -75.1(6) 3_656 . . . ?
Mn2 O11 C4 O8 -9.5(7) 3_656 . . . ?
Mn2 O11 C4 C12 171.1(3) 3_656 . . . ?
Mn2 N2 C22 C11 163.2(6) . . . . ?
Mn2 N2 C26 C19 -163.4(7) . . . . ?
O1 Co1 O1 Co2 0.000(0) 3_656 . . . ?
O1 Co1 O1 Mn1 121.14(15) 3_656 . . 3_656 ?
O1 Co1 O1 Mn2 -107.28(16) 3_656 . . 3_656 ?
O1 Co2 O1 Co1 0.000(0) 3_656 . . . ?
O1 Co2 O1 Mn1 -108.11(17) 3_656 . . 3_656 ?
O1 Co2 O1 Mn2 120.99(14) 3_656 . . 3_656 ?
O2 C6 C16 C28 -96.8(6) . . . . ?
O2 C6 C16 C30 23.0(7) . . . . ?
O2 C6 C16 C36 144.1(5) . . . . ?
O3 C8 C18 C3 20.6(9) . . . . ?
O3 C8 C18 C23 144.5(6) . . . . ?
O3 C8 C18 C25 -97.2(6) . . . . ?
O4 Co1 O1 Co2 172.20(12) 3_656 . . . ?
O4 Co1 O1 Mn1 -66.67(13) 3_656 . . 3_656 ?
O4 Co1 O1 Mn2 64.92(14) 3_656 . . 3_656 ?
O4 C8 C18 C3 -159.1(7) . . . . ?
O4 C8 C18 C23 -35.2(8) . . . . ?
O4 C8 C18 C25 83.0(6) . . . . ?
O5 C10 C20 C15 -68.6(9) . . . . ?
O5 C10 C20 C29 170.1(7) . . . . ?
O5 C10 C20 C31 51.4(8) . . . . ?
O6 Co1 O1 Co2 84.30(12) 3_656 . . . ?
O6 Co1 O1 Co2 -98.90(11) . . . . ?
O6 Co1 O1 Mn1 22.24(11) . . . 3_656 ?
O6 Co1 O1 Mn1 -154.56(11) 3_656 . . 3_656 ?
O6 Co1 O1 Mn2 153.83(14) . . . 3_656 ?
O6 Co1 O1 Mn2 -22.97(14) 3_656 . . 3_656 ?
O6 C1 C14 C5 -156.2(6) . . . . ?
O6 C1 C14 C21 -36.4(7) . . . . ?
O6 C1 C14 C38 81.9(7) . . . . ?
O7 C1 C14 C5 24.0(7) . . . . ?
O7 C1 C14 C21 143.8(6) . . . . ?
O7 C1 C14 C38 -97.8(6) . . . . ?
O8 Co2 O1 Co1 171.17(12) . . . . ?
O8 Co2 O1 Mn1 63.05(15) . . . 3_656 ?
O8 Co2 O1 Mn2 -67.84(12) . . . 3_656 ?
O8 C4 C12 C2 -14.3(11) . . . . ?
O8 C4 C12 C9 -47.1(11) . . . . ?
O8 C4 C12 C17 109.3(4) . . . . ?
O8 C4 C12 C33 -136.2(9) . . . . ?
O8 C4 C12 C35 -175.7(11) . . . . ?
O8 C4 C12 C37 70.9(9) . . . . ?
O9 C10 C20 C15 110.6(8) . . . . ?
O9 C10 C20 C29 -10.7(9) . . . . ?
O9 C10 C20 C31 -129.4(7) . . . . ?
O10 Co2 O1 Co1 84.65(11) 3_656 . . . ?
O10 Co2 O1 Co1 -99.13(11) . . . . ?
O10 Co2 O1 Mn1 -23.46(15) 3_656 . . 3_656 ?
O10 Co2 O1 Mn1 152.76(14) . . . 3_656 ?
O10 Co2 O1 Mn2 21.86(11) . . . 3_656 ?
O10 Co2 O1 Mn2 -154.36(10) 3_656 . . 3_656 ?
O10 C6 C16 C28 82.1(6) . . . . ?
O10 C6 C16 C30 -158.1(5) . . . . ?
O10 C6 C16 C36 -37.0(6) . . . . ?
O11 C4 C12 C2 165.2(10) . . . . ?
O11 C4 C12 C9 132.4(11) . . . . ?
O11 C4 C12 C17 -71.2(6) . . . . ?
O11 C4 C12 C33 43.2(10) . . . . ?
O11 C4 C12 C35 3.8(12) . . . . ?
O11 C4 C12 C37 -109.6(8) . . . . ?
C7 C13 C24 N1 0.8(18) . . . . ?
C7 C27 C32 N1 3.5(19) . . . . ?
C13 C7 C27 C32 -2(2) . . . . ?
C22 N2 C26 C19 1.9(11) . . . . ?
C22 C11 C34 C19 0.6(14) . . . . ?
C24 N1 C32 C27 -2.6(14) . . . . ?
C26 N2 C22 C11 -1.7(11) . . . . ?
C26 C19 C34 C11 -0.4(14) . . . . ?
C27 C7 C13 C24 0(2) . . . . ?
C32 N1 C24 C13 0.4(14) . . . . ?
C34 C11 C22 N2 0.4(13) . . . . ?
C34 C19 C26 N2 -0.9(14) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 1328Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C5N1H5], 1[] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 325 43 '1 C5N1H5'
2 0.000 0.358 0.250 7 0 ' '
3 0.000 0.500 0.500 325 43 '1 C5N1H5'
4 0.000 0.642 0.750 7 0 ' '
5 0.500 0.000 0.500 325 43 '1 C5N1H5'
6 0.500 1.000 1.000 325 43 '1 C5N1H5'
7 0.500 0.858 0.250 7 0 ' '
8 0.500 0.142 0.750 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.5
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 94.9
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 139.4
_STOE_evaluation_LANA_max_2theta_desired 139.4
_STOE_evaluation_LANA_mean_redundancy 2.6
_STOE_evaluation_LANA_number_refls_after_OR 23473
_STOE_evaluation_LANA_number_refls_outliers 6205
_STOE_evaluation_LANA_number_refls_total 29678
_STOE_evaluation_LANA_number_refls_unique 8981
_STOE_evaluation_LANA_number_refls_written 23473
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.3   29.1   43.9   58.7   73.5   88.3  103.1  117.9  132.7
#----------------------------------------------------------------------------
<Resolution>    4.99   2.95   2.05   1.57   1.27   1.11   0.99   0.90   0.85
N(total)         238   1081   2029   2620   5774   5540   5368   4637   2391
<Redundancy>     2.4    2.7    2.6    2.3    3.4    2.8    2.6    2.4    1.9
Complet. [%%]    82.8   97.1   98.5   95.9   97.3   99.7   99.5   96.5   78.5
<I/sigma>      272.1  161.5   96.8   46.4   16.8    9.8    7.6    5.1    4.5
R(int)         0.020  0.016  0.019  0.032  0.045  0.060  0.076  0.114  0.133
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     2
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '16.8 s'
_STOE_measurement_min_exposure_per_frame '6.0 s'
_STOE_measurement_total_exposure_time '3.3 h'
_STOE_measurement_total_frame_number 708
_STOE_measurement_total_run_number 14
_STOE_measurement_tube_power     '30.0 W'
