# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_test_sqd
_database_code_depnum_ccdc_archive 'CCDC 1977797'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         '0.5(C150 H132 Mn6 N24 O24)'
_chemical_formula_sum            'C90 H126 Mn3 N12 O27'
_chemical_formula_weight         1972.84
_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'
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'
Mn Mn 0.3368 0.7283 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.323(3)
_cell_length_b                   32.145(6)
_cell_length_c                   12.931(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.58(3)
_cell_angle_gamma                90
_cell_volume                     5112.3(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  29.188
_exptl_absorpt_correction_T_min  1.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.718
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64425
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_min         1.267
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8010
_reflns_number_total             10099
_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_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2014)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.088
_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)+(0.1272P)²+0.7143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1B, C1C}
3. Restrained distances
 C14B-C21B
 1.5 with sigma of 0.02
 C14C-C21C
 1.5 with sigma of 0.02
 C24B-C25B
 1.35 with sigma of 0.02
 C21B-C26B
 1.35 with sigma of 0.02
 C25B-C26B
 1.35 with sigma of 0.02
 C24C-C25C
 1.35 with sigma of 0.02
 C21C-C26C
 1.35 with sigma of 0.02
4. Restrained planarity
 C14B, C21B, C22B, C23B, C24B, C25B, C26B, C27B
 with sigma of 0.1
 N11C, N12C, C13C, C14C, C15C, C16C, C17C
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N11B \\sim N12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N11C \\sim N12C \\sim C13C \\sim C14C \\sim C15C \\sim C16C \\sim C17C: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C1B) = Uanis(C1C)
Uanis(C24B) = Uanis(C24C)
Uanis(C25B) = Uanis(C25C)
6. Same fragment restrains
{N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11B, N12B, C13B, C14B, C15B, C16B, C17B}
{N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11C, N12C, C13C, C14C, C15C, C16C, C17C}
7. Others
 Sof(N11C)=Sof(N12C)=Sof(C13C)=Sof(C14C)=Sof(C15C)=Sof(C16C)=Sof(H16G)=
 Sof(H16H)=Sof(H16I)=Sof(C17C)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C21C)=
 Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(C25C)=Sof(H25C)=
 Sof(C26C)=Sof(H26E)=1-FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=0.5*(1-FVAR(2))
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=0.5*FVAR(2)
 Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)=
 Sof(C26B)=Sof(H26D)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
8.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26D),
 C22C(H22C), C23C(H23C), C25C(H25C), C26C(H26E)
8.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C26A(H26A,H26B,H26C), C27A(H27A,
 H27B,H27C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C16C(H16G,H16H,H16I),
 C17C(H17G,H17H,H17I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 1.0000 0.05761(17) Uani 1 2 d S T P . .
Mn2 Mn 0.20580(3) 0.42892(2) 1.08928(2) 0.05597(15) Uani 1 1 d . . . . .
C1A C 0.2825(2) 0.34286(9) 0.21545(19) 0.0634(6) Uani 1 1 d . . . . .
H1AA H 0.2252 0.3375 0.1599 0.076 Uiso 1 1 calc R . . . .
H1AB H 0.3024 0.3160 0.2489 0.076 Uiso 1 1 calc R . . . .
N11A N 0.24086(18) 0.37103(7) 0.29173(14) 0.0651(5) Uani 1 1 d D . . . .
N12A N 0.19248(18) 0.40711(7) 0.25813(14) 0.0640(5) Uani 1 1 d D . . . .
C13A C 0.1642(2) 0.42657(9) 0.34247(17) 0.0657(7) Uani 1 1 d D . . . .
C14A C 0.1945(2) 0.40257(10) 0.43118(17) 0.0681(7) Uani 1 1 d D . . . .
C15A C 0.2444(2) 0.36780(10) 0.39612(18) 0.0684(7) Uani 1 1 d D . . . .
C16A C 0.1106(3) 0.46771(10) 0.33616(19) 0.0808(8) Uani 1 1 d D . . . .
H16A H 0.1228 0.4806 0.2691 0.121 Uiso 1 1 calc GR . . . .
H16B H 0.1412 0.4856 0.3921 0.121 Uiso 1 1 calc GR . . . .
H16C H 0.0324 0.4643 0.3430 0.121 Uiso 1 1 calc GR . . . .
C17A C 0.2901(3) 0.33069(12) 0.4526(2) 0.0932(10) Uani 1 1 d D . . . .
H17A H 0.2689 0.3054 0.4140 0.140 Uiso 1 1 calc GR . . . .
H17B H 0.2618 0.3295 0.5217 0.140 Uiso 1 1 calc GR . . . .
H17C H 0.3695 0.3328 0.4592 0.140 Uiso 1 1 calc GR . . . .
N21A N 0.37760(17) 0.36078(7) 0.17067(14) 0.0603(5) Uani 1 1 d . . . . .
N22A N 0.36117(17) 0.39361(7) 0.10568(15) 0.0630(5) Uani 1 1 d . . . . .
C23A C 0.4592(2) 0.40625(9) 0.0836(2) 0.0676(6) Uani 1 1 d . . . . .
C24A C 0.5394(2) 0.38112(9) 0.1348(2) 0.0661(6) Uani 1 1 d . . . . .
C25A C 0.4851(2) 0.35283(9) 0.18984(18) 0.0632(6) Uani 1 1 d . . . . .
C26A C 0.5253(2) 0.31878(12) 0.2609(3) 0.0868(9) Uani 1 1 d . . . . .
H26A H 0.6045 0.3208 0.2725 0.130 Uiso 1 1 calc GR . . . .
H26B H 0.5062 0.2918 0.2297 0.130 Uiso 1 1 calc GR . . . .
H26C H 0.4916 0.3214 0.3273 0.130 Uiso 1 1 calc GR . . . .
C27A C 0.4739(3) 0.44301(12) 0.0147(3) 0.0882(9) Uani 1 1 d . . . . .
H27A H 0.4116 0.4451 -0.0359 0.132 Uiso 1 1 calc GR . . . .
H27B H 0.5407 0.4396 -0.0217 0.132 Uiso 1 1 calc GR . . . .
H27C H 0.4789 0.4684 0.0567 0.132 Uiso 1 1 calc GR . . . .
C31A C 0.1824(2) 0.41393(10) 0.54138(17) 0.0698(7) Uani 1 1 d . . . . .
C32A C 0.0852(2) 0.42884(9) 0.57360(18) 0.0688(7) Uani 1 1 d . . . . .
H32A H 0.0245 0.4315 0.5251 0.083 Uiso 1 1 calc R . . . .
C33A C 0.0752(2) 0.43996(9) 0.67634(18) 0.0655(6) Uani 1 1 d . . . . .
H33A H 0.0083 0.4508 0.6973 0.079 Uiso 1 1 calc R . . . .
C34A C 0.1629(2) 0.43537(9) 0.74890(17) 0.0645(6) Uani 1 1 d . . . . .
C35A C 0.2600(2) 0.41991(12) 0.7170(2) 0.0803(8) Uani 1 1 d . . . . .
H35A H 0.3200 0.4162 0.7660 0.096 Uiso 1 1 calc R . . . .
C36A C 0.2705(2) 0.40987(13) 0.61430(19) 0.0844(9) Uani 1 1 d . . . . .
H36A H 0.3382 0.4001 0.5929 0.101 Uiso 1 1 calc R . . . .
C37A C 0.1497(2) 0.44705(9) 0.86025(17) 0.0635(6) Uani 1 1 d . . . . .
O38A O 0.07544(18) 0.47160(7) 0.87641(13) 0.0772(5) Uani 1 1 d . . . . .
O39A O 0.21444(16) 0.43057(7) 0.92762(12) 0.0724(5) Uani 1 1 d . . . . .
C41A C 0.6590(2) 0.38615(9) 0.1295(2) 0.0713(7) Uani 1 1 d . . . . .
C42A C 0.7232(2) 0.35299(11) 0.1004(3) 0.0886(9) Uani 1 1 d . . . . .
H42A H 0.6915 0.3264 0.0878 0.106 Uiso 1 1 calc R . . . .
C43A C 0.8335(2) 0.35876(11) 0.0897(3) 0.0907(10) Uani 1 1 d . . . . .
H43A H 0.8773 0.3360 0.0708 0.109 Uiso 1 1 calc R . . . .
C44A C 0.8802(2) 0.39800(9) 0.1065(2) 0.0707(7) Uani 1 1 d . . . . .
C45A C 0.8174(2) 0.43036(9) 0.1407(2) 0.0697(7) Uani 1 1 d . . . . .
H45A H 0.8495 0.4567 0.1564 0.084 Uiso 1 1 calc R . . . .
C46A C 0.7069(2) 0.42411(10) 0.1518(2) 0.0717(7) Uani 1 1 d . . . . .
H46A H 0.6640 0.4464 0.1752 0.086 Uiso 1 1 calc R . . . .
C47A C 0.9968(2) 0.40563(10) 0.0892(2) 0.0664(6) Uani 1 1 d . . . . .
O48A O 1.05984(15) 0.37583(7) 0.07217(16) 0.0756(5) Uani 1 1 d . . . . .
O49A O 1.03224(14) 0.44274(6) 0.09371(12) 0.0630(4) Uani 1 1 d . . . . .
C1B C 0.5677(9) 0.7500 1.4287(6) 0.184(5) Uani 0.476(5) 2 d S T P A 1
H1BA H 0.6408 0.7500 1.4653 0.221 Uiso 0.476(5) 2 calc RS T P A 1
H1BB H 0.5107 0.7500 1.4793 0.221 Uiso 0.476(5) 2 calc RS T P A 1
N11B N 0.5531(8) 0.7150(2) 1.3486(8) 0.117(4) Uani 0.476(5) 1 d D U . A 1
N12B N 0.6125(7) 0.7122(2) 1.2624(8) 0.113(3) Uani 0.476(5) 1 d D U . A 1
C13B C 0.5718(9) 0.6788(5) 1.2155(12) 0.113(5) Uani 0.476(5) 1 d D U . A 1
C14B C 0.4832(6) 0.6616(2) 1.2687(5) 0.084(2) Uani 0.476(5) 1 d D U . A 1
C15B C 0.4804(14) 0.6837(4) 1.3584(8) 0.101(4) Uani 0.476(5) 1 d D U . A 1
C16B C 0.6196(8) 0.6658(3) 1.1193(10) 0.130(4) Uani 0.476(5) 1 d D U . A 1
H16D H 0.6932 0.6772 1.1177 0.195 Uiso 0.476(5) 1 calc GR . . A 1
H16E H 0.5747 0.6762 1.0597 0.195 Uiso 0.476(5) 1 calc GR . . A 1
H16F H 0.6226 0.6354 1.1165 0.195 Uiso 0.476(5) 1 calc GR . . A 1
C17B C 0.403(2) 0.6782(8) 1.4388(15) 0.202(10) Uani 0.476(5) 1 d D U . A 1
H17D H 0.4010 0.7035 1.4810 0.304 Uiso 0.476(5) 1 calc GR . . A 1
H17E H 0.4254 0.6546 1.4831 0.304 Uiso 0.476(5) 1 calc GR . . A 1
H17F H 0.3303 0.6729 1.4062 0.304 Uiso 0.476(5) 1 calc GR . . A 1
C21B C 0.4167(5) 0.6252(2) 1.2341(5) 0.0749(18) Uani 0.476(5) 1 d D . . A 1
C22B C 0.3405(8) 0.6286(2) 1.1586(9) 0.108(3) Uani 0.476(5) 1 d . . . A 1
H22B H 0.3285 0.6550 1.1268 0.130 Uiso 0.476(5) 1 calc R . . A 1
C23B C 0.2761(7) 0.5947(2) 1.1231(7) 0.096(3) Uani 0.476(5) 1 d . . . A 1
H23B H 0.2297 0.5967 1.0618 0.115 Uiso 0.476(5) 1 calc R . . A 1
C24B C 0.282(2) 0.5630(4) 1.1732(18) 0.0609(19) Uani 0.476(5) 1 d D . . A 1
C25B C 0.366(2) 0.5576(10) 1.246(3) 0.085(4) Uani 0.476(5) 1 d D . . A 1
H25B H 0.3759 0.5304 1.2740 0.102 Uiso 0.476(5) 1 calc R . . A 1
C26B C 0.434(2) 0.5873(5) 1.2812(16) 0.123(8) Uani 0.476(5) 1 d D . . A 1
H26D H 0.4901 0.5826 1.3340 0.147 Uiso 0.476(5) 1 calc R . . A 1
C27B C 0.2306(2) 0.51962(9) 1.12404(17) 0.0619(6) Uani 1 1 d . . . . .
O28B O 0.27351(16) 0.48515(6) 1.14137(14) 0.0713(5) Uani 1 1 d . . . . .
O29B O 0.14529(17) 0.52534(7) 1.06782(15) 0.0816(6) Uani 1 1 d . . . . .
N11C N 0.4928(10) 0.7172(3) 1.4052(7) 0.132(4) Uani 0.524(5) 1 d D U . A 2
N12C N 0.4104(11) 0.7140(2) 1.4699(6) 0.164(5) Uani 0.524(5) 1 d D U . A 2
C13C C 0.3512(14) 0.6826(4) 1.4386(8) 0.169(7) Uani 0.524(5) 1 d D U . A 2
C14C C 0.3987(11) 0.6635(2) 1.3493(7) 0.156(5) Uani 0.524(5) 1 d D U . A 2
C15C C 0.4843(15) 0.6877(5) 1.3289(10) 0.122(5) Uani 0.524(5) 1 d D U . A 2
C16C C 0.2482(16) 0.6687(5) 1.4820(13) 0.272(12) Uani 0.524(5) 1 d D U . A 2
H16G H 0.1865 0.6827 1.4455 0.407 Uiso 0.524(5) 1 calc GR . . A 2
H16H H 0.2499 0.6756 1.5559 0.407 Uiso 0.524(5) 1 calc GR . . A 2
H16I H 0.2405 0.6385 1.4732 0.407 Uiso 0.524(5) 1 calc GR . . A 2
C17C C 0.5680(15) 0.6839(7) 1.2531(15) 0.171(9) Uani 0.524(5) 1 d D U . A 2
H17G H 0.5625 0.7075 1.2051 0.257 Uiso 0.524(5) 1 calc GR . . A 2
H17H H 0.5570 0.6579 1.2142 0.257 Uiso 0.524(5) 1 calc GR . . A 2
H17I H 0.6401 0.6837 1.2895 0.257 Uiso 0.524(5) 1 calc GR . . A 2
C21C C 0.3583(9) 0.6266(2) 1.2886(6) 0.109(3) Uani 0.524(5) 1 d D . . A 2
C22C C 0.2598(12) 0.6273(3) 1.2341(8) 0.143(5) Uani 0.524(5) 1 d . . . A 2
H22C H 0.2222 0.6531 1.2296 0.171 Uiso 0.524(5) 1 calc R . . A 2
C23C C 0.2095(7) 0.5927(2) 1.1839(5) 0.089(2) Uani 0.524(5) 1 d . . . A 2
H23C H 0.1361 0.5937 1.1568 0.107 Uiso 0.524(5) 1 calc R . . A 2
C24C C 0.2835(18) 0.5507(3) 1.1745(16) 0.0609(19) Uani 0.524(5) 1 d D . . A 2
C25C C 0.3793(19) 0.5508(8) 1.234(3) 0.085(4) Uani 0.524(5) 1 d D . . A 2
H25C H 0.4221 0.5263 1.2417 0.102 Uiso 0.524(5) 1 calc R . . A 2
C26C C 0.4145(16) 0.5900(5) 1.2856(8) 0.101(6) Uani 0.524(5) 1 d D . . A 2
H26E H 0.4845 0.5898 1.3208 0.121 Uiso 0.524(5) 1 calc R . . A 2
C1C C 0.5677(9) 0.7500 1.4287(6) 0.184(5) Uani 0.524(5) 2 d S T P A 2
H1CA H 0.6294 0.7500 1.3832 0.221 Uiso 0.524(5) 2 calc RS T P A 2
H1CB H 0.5952 0.7500 1.5023 0.221 Uiso 0.524(5) 2 calc RS T P A 2


_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 O38A 2.106(2) 3_567 ?
Mn1 O38A 2.107(2) . ?
Mn1 O49A 2.2256(18) 3_666 ?
Mn1 O49A 2.2256(18) 1_456 ?
Mn1 O29B 2.1075(19) 3_567 ?
Mn1 O29B 2.1076(19) . ?
Mn2 N12A 2.3089(19) 1_556 ?
Mn2 N22A 2.224(2) 1_556 ?
Mn2 O39A 2.1004(17) . ?
Mn2 O48A 2.479(2) 1_456 ?
Mn2 O49A 2.1887(18) 1_456 ?
Mn2 O28B 2.085(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A N11A 1.456(3) . ?
C1A N21A 1.458(3) . ?
N11A N12A 1.363(3) . ?
N11A C15A 1.352(3) . ?
N12A Mn2 2.3088(19) 1_554 ?
N12A C13A 1.323(3) . ?
C13A C14A 1.413(3) . ?
C13A C16A 1.478(4) . ?
C14A C15A 1.366(4) . ?
C14A C31A 1.487(3) . ?
C15A C17A 1.491(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
N21A N22A 1.356(3) . ?
N21A C25A 1.356(3) . ?
N22A Mn2 2.224(2) 1_554 ?
N22A C23A 1.323(3) . ?
C23A C24A 1.409(4) . ?
C23A C27A 1.497(4) . ?
C24A C25A 1.357(4) . ?
C24A C41A 1.488(4) . ?
C25A C26A 1.494(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C31A C32A 1.378(4) . ?
C31A C36A 1.398(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.389(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.393(3) . ?
C34A C35A 1.383(4) . ?
C34A C37A 1.506(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.380(4) . ?
C36A H36A 0.9500 . ?
C37A O38A 1.236(3) . ?
C37A O39A 1.260(3) . ?
C41A C42A 1.394(4) . ?
C41A C46A 1.379(4) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.386(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.398(5) . ?
C44A C45A 1.385(4) . ?
C44A C47A 1.488(4) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.392(4) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.262(3) . ?
C47A O49A 1.271(4) . ?
O48A Mn2 2.479(2) 1_654 ?
O49A Mn1 2.2257(18) 1_654 ?
O49A Mn2 2.1887(18) 1_654 ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N11B 1.532(9) 4_575 ?
C1B N11B 1.532(9) . ?
N11B N12B 1.374(11) . ?
N11B C15B 1.358(12) . ?
N12B C13B 1.318(13) . ?
C13B C14B 1.437(13) . ?
C13B C16B 1.469(13) . ?
C14B C15B 1.362(11) . ?
C14B C21B 1.481(9) . ?
C15B C17B 1.466(16) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C22B 1.316(9) . ?
C21B C26B 1.375(15) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.408(10) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.208(19) . ?
C24B C25B 1.363(16) . ?
C24B C27B 1.641(17) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.337(19) . ?
C26B H26D 0.9500 . ?
C27B O28B 1.242(3) . ?
C27B O29B 1.254(3) . ?
C27B C24C 1.340(17) . ?
N11C N12C 1.360(11) . ?
N11C C15C 1.368(12) . ?
N11C C1C 1.421(10) . ?
N12C C13C 1.294(13) . ?
C13C C14C 1.463(14) . ?
C13C C16C 1.489(15) . ?
C14C C15C 1.351(14) . ?
C14C C21C 1.490(10) . ?
C15C C17C 1.471(16) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C22C 1.364(13) . ?
C21C C26C 1.366(15) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.413(11) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.637(16) . ?
C24C C25C 1.368(14) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.48(2) . ?
C26C H26E 0.9500 . ?
C1C N11C 1.421(10) 4_575 ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?

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
O38A Mn1 O38A 180.0 3_567 . ?
O38A Mn1 O49A 91.01(7) . 3_666 ?
O38A Mn1 O49A 88.99(7) . 1_456 ?
O38A Mn1 O49A 88.99(7) 3_567 3_666 ?
O38A Mn1 O49A 91.01(7) 3_567 1_456 ?
O38A Mn1 O29B 94.56(9) 3_567 3_567 ?
O38A Mn1 O29B 94.56(9) . . ?
O38A Mn1 O29B 85.44(9) . 3_567 ?
O38A Mn1 O29B 85.44(9) 3_567 . ?
O49A Mn1 O49A 180.0 1_456 3_666 ?
O29B Mn1 O49A 88.57(7) . 1_456 ?
O29B Mn1 O49A 91.43(7) 3_567 1_456 ?
O29B Mn1 O49A 88.57(7) 3_567 3_666 ?
O29B Mn1 O49A 91.43(7) . 3_666 ?
O29B Mn1 O29B 180.0 3_567 . ?
N12A Mn2 O48A 77.37(8) 1_556 1_456 ?
N22A Mn2 N12A 82.33(8) 1_556 1_556 ?
N22A Mn2 O48A 105.82(8) 1_556 1_456 ?
O39A Mn2 N12A 163.71(8) . 1_556 ?
O39A Mn2 N22A 90.62(8) . 1_556 ?
O39A Mn2 O48A 90.58(8) . 1_456 ?
O39A Mn2 O49A 97.54(7) . 1_456 ?
O49A Mn2 N12A 84.82(7) 1_456 1_556 ?
O49A Mn2 N22A 159.68(8) 1_456 1_556 ?
O49A Mn2 O48A 55.76(7) 1_456 1_456 ?
O28B Mn2 N12A 90.49(8) . 1_556 ?
O28B Mn2 N22A 94.99(8) . 1_556 ?
O28B Mn2 O39A 104.80(8) . . ?
O28B Mn2 O48A 154.03(8) . 1_456 ?
O28B Mn2 O49A 100.80(8) . 1_456 ?
H1AA C1A H1AB 108.1 . . ?
N11A C1A H1AA 109.6 . . ?
N11A C1A H1AB 109.6 . . ?
N11A C1A N21A 110.4(2) . . ?
N21A C1A H1AA 109.6 . . ?
N21A C1A H1AB 109.6 . . ?
N12A N11A C1A 118.62(18) . . ?
C15A N11A C1A 129.7(2) . . ?
C15A N11A N12A 111.7(2) . . ?
N11A N12A Mn2 120.29(14) . 1_554 ?
C13A N12A Mn2 132.38(18) . 1_554 ?
C13A N12A N11A 105.80(18) . . ?
N12A C13A C14A 109.9(2) . . ?
N12A C13A C16A 121.2(2) . . ?
C14A C13A C16A 128.9(2) . . ?
C13A C14A C31A 127.3(3) . . ?
C15A C14A C13A 106.2(2) . . ?
C15A C14A C31A 126.4(2) . . ?
N11A C15A C14A 106.4(2) . . ?
N11A C15A C17A 122.6(3) . . ?
C14A C15A C17A 131.0(2) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N22A N21A C1A 117.4(2) . . ?
C25A N21A C1A 130.8(2) . . ?
C25A N21A N22A 111.5(2) . . ?
N21A N22A Mn2 123.39(16) . 1_554 ?
C23A N22A Mn2 127.94(19) . 1_554 ?
C23A N22A N21A 105.7(2) . . ?
N22A C23A C24A 110.2(2) . . ?
N22A C23A C27A 121.1(2) . . ?
C24A C23A C27A 128.7(2) . . ?
C23A C24A C41A 125.7(3) . . ?
C25A C24A C23A 106.1(2) . . ?
C25A C24A C41A 128.3(2) . . ?
N21A C25A C24A 106.6(2) . . ?
N21A C25A C26A 122.2(2) . . ?
C24A C25A C26A 131.1(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32A C31A C14A 121.1(2) . . ?
C32A C31A C36A 118.7(2) . . ?
C36A C31A C14A 120.2(2) . . ?
C31A C32A H32A 119.7 . . ?
C31A C32A C33A 120.6(2) . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A H33A 119.8 . . ?
C32A C33A C34A 120.4(2) . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A C37A 119.5(2) . . ?
C35A C34A C33A 119.1(2) . . ?
C35A C34A C37A 121.4(2) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(2) . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A C31A 120.8(2) . . ?
C35A C36A H36A 119.6 . . ?
O38A C37A C34A 116.5(2) . . ?
O38A C37A O39A 126.5(2) . . ?
O39A C37A C34A 117.0(2) . . ?
C37A O38A Mn1 140.48(16) . . ?
C37A O39A Mn2 128.99(17) . . ?
C42A C41A C24A 120.7(3) . . ?
C46A C41A C24A 120.0(3) . . ?
C46A C41A C42A 119.3(3) . . ?
C41A C42A H42A 119.9 . . ?
C43A C42A C41A 120.1(3) . . ?
C43A C42A H42A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C42A C43A C44A 120.1(3) . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C47A 121.2(3) . . ?
C45A C44A C43A 119.6(3) . . ?
C45A C44A C47A 119.2(3) . . ?
C44A C45A H45A 120.2 . . ?
C44A C45A C46A 119.6(3) . . ?
C46A C45A H45A 120.2 . . ?
C41A C46A C45A 121.0(3) . . ?
C41A C46A H46A 119.5 . . ?
C45A C46A H46A 119.5 . . ?
O48A C47A C44A 120.8(3) . . ?
O48A C47A O49A 120.4(2) . . ?
O49A C47A C44A 118.7(2) . . ?
C47A O48A Mn2 85.03(17) . 1_654 ?
Mn2 O49A Mn1 107.17(8) 1_654 1_654 ?
C47A O49A Mn1 134.61(15) . 1_654 ?
C47A O49A Mn2 98.18(16) . 1_654 ?
H1BA C1B H1BB 110.3 . . ?
N11B C1B H1BA 112.8 4_575 . ?
N11B C1B H1BA 112.8 . . ?
N11B C1B H1BB 112.8 4_575 . ?
N11B C1B H1BB 112.8 . . ?
N11B C1B N11B 94.4(8) . 4_575 ?
N12B N11B C1B 123.3(9) . . ?
C15B N11B C1B 122.1(11) . . ?
C15B N11B N12B 114.6(8) . . ?
C13B N12B N11B 102.7(8) . . ?
N12B C13B C14B 111.8(10) . . ?
N12B C13B C16B 117.4(9) . . ?
C14B C13B C16B 130.8(10) . . ?
C13B C14B C21B 125.5(7) . . ?
C15B C14B C13B 105.5(9) . . ?
C15B C14B C21B 128.8(8) . . ?
N11B C15B C14B 104.8(10) . . ?
N11B C15B C17B 128.2(13) . . ?
C14B C15B C17B 126.4(13) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22B C21B C14B 120.9(7) . . ?
C22B C21B C26B 119.1(10) . . ?
C26B C21B C14B 119.9(9) . . ?
C21B C22B H22B 118.7 . . ?
C21B C22B C23B 122.6(7) . . ?
C23B C22B H22B 118.7 . . ?
C22B C23B H23B 121.1 . . ?
C24B C23B C22B 117.8(12) . . ?
C24B C23B H23B 121.1 . . ?
C23B C24B C25B 120(2) . . ?
C23B C24B C27B 120.1(17) . . ?
C25B C24B C27B 114.6(14) . . ?
C24B C25B H25B 117.2 . . ?
C26B C25B C24B 126(3) . . ?
C26B C25B H25B 117.2 . . ?
C21B C26B H26D 123.1 . . ?
C25B C26B C21B 114(2) . . ?
C25B C26B H26D 123.1 . . ?
O28B C27B C24B 122.6(7) . . ?
O28B C27B O29B 124.6(2) . . ?
O28B C27B C24C 112.9(7) . . ?
O29B C27B C24B 112.9(7) . . ?
O29B C27B C24C 122.5(7) . . ?
C27B O28B Mn2 123.90(16) . . ?
C27B O29B Mn1 147.6(2) . . ?
N12C N11C C15C 111.4(9) . . ?
N12C N11C C1C 115.1(9) . . ?
C15C N11C C1C 133.5(12) . . ?
C13C N12C N11C 107.1(9) . . ?
N12C C13C C14C 109.3(11) . . ?
N12C C13C C16C 126.4(12) . . ?
C14C C13C C16C 124.3(10) . . ?
C13C C14C C21C 127.9(11) . . ?
C15C C14C C13C 105.5(9) . . ?
C15C C14C C21C 126.6(11) . . ?
N11C C15C C17C 120.8(13) . . ?
C14C C15C N11C 106.6(12) . . ?
C14C C15C C17C 132.1(13) . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C22C C21C C14C 121.0(9) . . ?
C22C C21C C26C 115.9(8) . . ?
C26C C21C C14C 123.1(9) . . ?
C21C C22C H22C 117.5 . . ?
C21C C22C C23C 125.0(8) . . ?
C23C C22C H22C 117.5 . . ?
C22C C23C H23C 121.5 . . ?
C22C C23C C24C 117.0(9) . . ?
C24C C23C H23C 121.5 . . ?
C27B C24C C23C 113.3(14) . . ?
C27B C24C C25C 130.6(13) . . ?
C25C C24C C23C 115.0(15) . . ?
C24C C25C H25C 120.9 . . ?
C24C C25C C26C 118(2) . . ?
C26C C25C H25C 120.9 . . ?
C21C C26C C25C 127.7(15) . . ?
C21C C26C H26E 116.2 . . ?
C25C C26C H26E 116.2 . . ?
N11C C1C N11C 95.7(10) . 4_575 ?
N11C C1C H1CA 112.6 . . ?
N11C C1C H1CA 112.6 4_575 . ?
N11C C1C H1CB 112.6 . . ?
N11C C1C H1CB 112.6 4_575 . ?
H1CA C1C H1CB 110.1 . . ?

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
Mn2 N12A C13A C14A -165.62(19) 1_554 . . . ?
Mn2 N12A C13A C16A 13.4(4) 1_554 . . . ?
Mn2 N22A C23A C24A 160.80(18) 1_554 . . . ?
Mn2 N22A C23A C27A -18.0(4) 1_554 . . . ?
C1A N11A N12A Mn2 -11.6(3) . . . 1_554 ?
C1A N11A N12A C13A -179.2(2) . . . . ?
C1A N11A C15A C14A 179.6(3) . . . . ?
C1A N11A C15A C17A -3.6(5) . . . . ?
C1A N21A N22A Mn2 12.8(3) . . . 1_554 ?
C1A N21A N22A C23A 174.5(2) . . . . ?
C1A N21A C25A C24A -173.8(3) . . . . ?
C1A N21A C25A C26A 5.4(4) . . . . ?
N11A C1A N21A N22A -71.0(3) . . . . ?
N11A C1A N21A C25A 101.9(3) . . . . ?
N11A N12A C13A C14A -0.2(3) . . . . ?
N11A N12A C13A C16A 178.9(3) . . . . ?
N12A N11A C15A C14A 1.3(3) . . . . ?
N12A N11A C15A C17A 178.1(3) . . . . ?
N12A C13A C14A C15A 1.0(4) . . . . ?
N12A C13A C14A C31A 176.9(3) . . . . ?
C13A C14A C15A N11A -1.3(3) . . . . ?
C13A C14A C15A C17A -177.7(3) . . . . ?
C13A C14A C31A C32A 48.9(5) . . . . ?
C13A C14A C31A C36A -130.7(4) . . . . ?
C14A C31A C32A C33A -179.0(3) . . . . ?
C14A C31A C36A C35A -179.4(3) . . . . ?
C15A N11A N12A Mn2 166.90(19) . . . 1_554 ?
C15A N11A N12A C13A -0.7(3) . . . . ?
C15A C14A C31A C32A -136.0(3) . . . . ?
C15A C14A C31A C36A 44.5(5) . . . . ?
C16A C13A C14A C15A -178.0(3) . . . . ?
C16A C13A C14A C31A -2.0(5) . . . . ?
N21A C1A N11A N12A 69.8(3) . . . . ?
N21A C1A N11A C15A -108.4(3) . . . . ?
N21A N22A C23A C24A 0.2(3) . . . . ?
N21A N22A C23A C27A -178.6(3) . . . . ?
N22A N21A C25A C24A -0.6(3) . . . . ?
N22A N21A C25A C26A 178.7(3) . . . . ?
N22A C23A C24A C25A -0.5(3) . . . . ?
N22A C23A C24A C41A -179.4(3) . . . . ?
C23A C24A C25A N21A 0.6(3) . . . . ?
C23A C24A C25A C26A -178.5(3) . . . . ?
C23A C24A C41A C42A -125.6(4) . . . . ?
C23A C24A C41A C46A 53.2(4) . . . . ?
C24A C41A C42A C43A 176.1(3) . . . . ?
C24A C41A C46A C45A -175.6(3) . . . . ?
C25A N21A N22A Mn2 -161.50(17) . . . 1_554 ?
C25A N21A N22A C23A 0.3(3) . . . . ?
C25A C24A C41A C42A 55.8(4) . . . . ?
C25A C24A C41A C46A -125.3(3) . . . . ?
C27A C23A C24A C25A 178.2(3) . . . . ?
C27A C23A C24A C41A -0.7(5) . . . . ?
C31A C14A C15A N11A -177.3(3) . . . . ?
C31A C14A C15A C17A 6.3(5) . . . . ?
C31A C32A C33A C34A -1.4(5) . . . . ?
C32A C31A C36A C35A 1.1(5) . . . . ?
C32A C33A C34A C35A 0.5(5) . . . . ?
C32A C33A C34A C37A -179.1(3) . . . . ?
C33A C34A C35A C36A 1.1(5) . . . . ?
C33A C34A C37A O38A -21.7(4) . . . . ?
C33A C34A C37A O39A 157.5(3) . . . . ?
C34A C35A C36A C31A -1.9(6) . . . . ?
C34A C37A O38A Mn1 176.0(2) . . . . ?
C34A C37A O39A Mn2 -166.82(18) . . . . ?
C35A C34A C37A O38A 158.6(3) . . . . ?
C35A C34A C37A O39A -22.1(4) . . . . ?
C36A C31A C32A C33A 0.6(5) . . . . ?
C37A C34A C35A C36A -179.3(3) . . . . ?
O38A C37A O39A Mn2 12.3(5) . . . . ?
O39A C37A O38A Mn1 -3.2(5) . . . . ?
C41A C24A C25A N21A 179.4(3) . . . . ?
C41A C24A C25A C26A 0.3(5) . . . . ?
C41A C42A C43A C44A -1.0(6) . . . . ?
C42A C41A C46A C45A 3.3(5) . . . . ?
C42A C43A C44A C45A 4.3(5) . . . . ?
C42A C43A C44A C47A -176.2(3) . . . . ?
C43A C44A C45A C46A -3.9(5) . . . . ?
C43A C44A C47A O48A -9.4(4) . . . . ?
C43A C44A C47A O49A 171.8(3) . . . . ?
C44A C45A C46A C41A 0.1(4) . . . . ?
C44A C47A O48A Mn2 -171.6(2) . . . 1_654 ?
C44A C47A O49A Mn1 -65.3(3) . . . 1_654 ?
C44A C47A O49A Mn2 170.6(2) . . . 1_654 ?
C45A C44A C47A O48A 170.1(3) . . . . ?
C45A C44A C47A O49A -8.7(4) . . . . ?
C46A C41A C42A C43A -2.8(5) . . . . ?
C47A C44A C45A C46A 176.6(3) . . . . ?
O48A C47A O49A Mn1 115.9(3) . . . 1_654 ?
O48A C47A O49A Mn2 -8.2(3) . . . 1_654 ?
O49A C47A O48A Mn2 7.2(2) . . . 1_654 ?
C1B N11B N12B C13B -178.6(9) . . . . ?
C1B N11B C15B C14B 174.1(8) . . . . ?
C1B N11B C15B C17B 3(2) . . . . ?
N11B C1B N11B N12B 53.4(11) 4_575 . . . ?
N11B C1B N11B C15B -127.6(10) 4_575 . . . ?
N11B N12B C13B C14B 3.0(13) . . . . ?
N11B N12B C13B C16B -178.6(11) . . . . ?
N12B N11B C15B C14B -6.8(15) . . . . ?
N12B N11B C15B C17B -177.9(18) . . . . ?
N12B C13B C14B C15B -7.2(16) . . . . ?
N12B C13B C14B C21B 177.2(9) . . . . ?
C13B C14B C15B N11B 7.9(15) . . . . ?
C13B C14B C15B C17B 179.2(19) . . . . ?
C13B C14B C21B C22B -77.1(12) . . . . ?
C13B C14B C21B C26B 103.1(16) . . . . ?
C14B C21B C22B C23B 179.6(9) . . . . ?
C14B C21B C26B C25B 177.0(19) . . . . ?
C15B N11B N12B C13B 2.3(13) . . . . ?
C15B C14B C21B C22B 108.5(13) . . . . ?
C15B C14B C21B C26B -71.4(17) . . . . ?
C16B C13B C14B C15B 174.7(15) . . . . ?
C16B C13B C14B C21B -1(2) . . . . ?
C21B C14B C15B N11B -176.7(7) . . . . ?
C21B C14B C15B C17B -5(2) . . . . ?
C21B C22B C23B C24B 10(2) . . . . ?
C22B C21B C26B C25B -3(3) . . . . ?
C22B C23B C24B C25B -15(3) . . . . ?
C22B C23B C24B C27B -166.7(13) . . . . ?
C23B C24B C25B C26B 12(5) . . . . ?
C23B C24B C27B O28B 144.0(15) . . . . ?
C23B C24B C27B O29B -36(2) . . . . ?
C24B C25B C26B C21B -2(4) . . . . ?
C24B C27B O28B Mn2 175.5(10) . . . . ?
C24B C27B O29B Mn1 -157.9(10) . . . . ?
C25B C24B C27B O28B -9(3) . . . . ?
C25B C24B C27B O29B 171(2) . . . . ?
C26B C21B C22B C23B -0.5(18) . . . . ?
C27B C24B C25B C26B 165(3) . . . . ?
C27B C24C C25C C26C -176(2) . . . . ?
O28B C27B O29B Mn1 22.4(5) . . . . ?
O28B C27B C24C C23C -161.2(9) . . . . ?
O28B C27B C24C C25C 6(3) . . . . ?
O29B C27B O28B Mn2 -4.9(4) . . . . ?
O29B C27B C24C C23C 17.1(19) . . . . ?
O29B C27B C24C C25C -176(2) . . . . ?
N11C N12C C13C C14C 1.3(10) . . . . ?
N11C N12C C13C C16C -176.3(14) . . . . ?
N12C N11C C15C C14C -4.0(13) . . . . ?
N12C N11C C15C C17C -176.8(13) . . . . ?
N12C N11C C1C N11C -66.8(9) . . . 4_575 ?
N12C C13C C14C C15C -3.7(13) . . . . ?
N12C C13C C14C C21C 179.8(9) . . . . ?
C13C C14C C15C N11C 4.5(14) . . . . ?
C13C C14C C15C C17C 176.1(17) . . . . ?
C13C C14C C21C C22C 63.4(14) . . . . ?
C13C C14C C21C C26C -115.0(15) . . . . ?
C14C C21C C22C C23C -172.7(11) . . . . ?
C14C C21C C26C C25C 176(2) . . . . ?
C15C N11C N12C C13C 1.6(11) . . . . ?
C15C N11C C1C N11C 112.1(13) . . . 4_575 ?
C15C C14C C21C C22C -112.3(16) . . . . ?
C15C C14C C21C C26C 69.3(17) . . . . ?
C16C C13C C14C C15C 173.9(14) . . . . ?
C16C C13C C14C C21C -2.6(18) . . . . ?
C21C C14C C15C N11C -179.0(9) . . . . ?
C21C C14C C15C C17C -7(2) . . . . ?
C21C C22C C23C C24C -10.5(19) . . . . ?
C22C C21C C26C C25C -3(3) . . . . ?
C22C C23C C24C C27B -178.7(11) . . . . ?
C22C C23C C24C C25C 12(2) . . . . ?
C23C C24C C25C C26C -10(3) . . . . ?
C24C C27B O28B Mn2 173.4(10) . . . . ?
C24C C27B O29B Mn1 -155.6(12) . . . . ?
C24C C25C C26C C21C 6(4) . . . . ?
C26C C21C C22C C23C 6(2) . . . . ?
C1C N11C N12C C13C -179.2(8) . . . . ?
C1C N11C C15C C14C 177.0(9) . . . . ?
C1C N11C C15C C17C 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.496 0.088 0.466 1935 546 ' '
2 0.373 0.250 0.323 7 2 ' '
3 0.627 0.750 0.677 6 2 ' '
_platon_squeeze_details          
;                       
The structure contains solvent accessible voids that contain methanol. 
To account for the removed electron density, 15 methanol molecules (18e)
 per asymmetric unit were added to the formula.
;

# start Validation Reply Form
_vrf_PLAT029_test_sqd            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.934 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the triclinic 
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT184_test_sqd            
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT185_test_sqd            
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(DCM)
_database_code_depnum_ccdc_archive 'CCDC 1977802'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H84 Cl18 Mn3 N12 O12'
_chemical_formula_weight         2256.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.313(3)
_cell_length_b                   31.877(6)
_cell_length_c                   12.954(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.93(3)
_cell_angle_gamma                90
_cell_volume                     5077.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    92980
_cell_measurement_theta_min      1.278
_cell_measurement_theta_max      31.867

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             2298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ' XDS (Kabsch, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92980
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.278
_diffrn_reflns_theta_max         31.867
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14475
_reflns_number_gt                8660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1909P)²+0.1109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14475
_refine_ls_number_parameters     604
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.3127
_refine_ls_wR_factor_gt          0.2925
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.5000 1.0000 0.0380(2) Uani 1 2 d S . P . .
Mn2 Mn 0.20491(5) 0.42827(2) 1.08992(4) 0.03725(18) Uani 1 1 d . . . . .
C1A C 0.2786(3) 0.34211(13) 0.2150(3) 0.0419(8) Uani 1 1 d . . . . .
H1A1 H 0.2204 0.3383 0.1603 0.050 Uiso 1 1 calc R U . . .
H1A2 H 0.2948 0.3144 0.2468 0.050 Uiso 1 1 calc R U . . .
N11A N 0.2422(3) 0.37023(11) 0.2917(2) 0.0449(8) Uani 1 1 d D . . . .
N12A N 0.1978(3) 0.40755(11) 0.2595(2) 0.0453(8) Uani 1 1 d D . . . .
C13A C 0.1697(4) 0.42710(14) 0.3453(3) 0.0474(9) Uani 1 1 d D . . . .
C14A C 0.1977(4) 0.40247(14) 0.4329(3) 0.0475(10) Uani 1 1 d D . . . .
C15A C 0.2448(4) 0.36659(15) 0.3955(3) 0.0503(10) Uani 1 1 d D . . . .
C16A C 0.1169(6) 0.4695(2) 0.3410(3) 0.078(2) Uani 1 1 d D . . . .
H16A H 0.0398 0.4667 0.3549 0.117 Uiso 1 1 calc R U . . .
H16B H 0.1238 0.4817 0.2721 0.117 Uiso 1 1 calc R U . . .
H16C H 0.1527 0.4878 0.3930 0.117 Uiso 1 1 calc R U . . .
C17A C 0.2860(5) 0.32840(19) 0.4516(4) 0.0701(16) Uani 1 1 d D . . . .
H17A H 0.2716 0.3036 0.4084 0.105 Uiso 1 1 calc R U . . .
H17B H 0.2490 0.3255 0.5164 0.105 Uiso 1 1 calc R U . . .
H17C H 0.3645 0.3311 0.4669 0.105 Uiso 1 1 calc R U . . .
N21A N 0.3778(3) 0.35871(10) 0.1686(2) 0.0398(7) Uani 1 1 d . . . . .
N22A N 0.3613(3) 0.39322(12) 0.1070(3) 0.0452(8) Uani 1 1 d . . . . .
C23A C 0.4616(3) 0.40550(15) 0.0850(4) 0.0500(10) Uani 1 1 d . . . . .
C24A C 0.5397(3) 0.37906(14) 0.1324(4) 0.0468(9) Uani 1 1 d . . . . .
C25A C 0.4831(3) 0.34935(13) 0.1867(3) 0.0415(8) Uani 1 1 d . . . . .
C26A C 0.5211(4) 0.31385(16) 0.2534(4) 0.0577(12) Uani 1 1 d . . . . .
H26A H 0.6008 0.3133 0.2581 0.087 Uiso 1 1 calc R U . . .
H26B H 0.4938 0.2874 0.2235 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4940 0.3174 0.3227 0.087 Uiso 1 1 calc R U . . .
C27A C 0.4757(5) 0.4436(2) 0.0198(5) 0.0755(17) Uani 1 1 d . . . . .
H27A H 0.4140 0.4461 -0.0306 0.113 Uiso 1 1 calc R U . . .
H27B H 0.5432 0.4411 -0.0168 0.113 Uiso 1 1 calc R U . . .
H27C H 0.4794 0.4686 0.0640 0.113 Uiso 1 1 calc R U . . .
C31A C 0.1845(4) 0.41360(16) 0.5435(3) 0.0491(10) Uani 1 1 d . . . . .
C32A C 0.0895(4) 0.43052(18) 0.5759(3) 0.0590(13) Uani 1 1 d . . . . .
H32A H 0.0296 0.4347 0.5278 0.071 Uiso 1 1 calc R U . . .
C33A C 0.0808(4) 0.44154(17) 0.6783(3) 0.0559(12) Uani 1 1 d . . . . .
H33A H 0.0152 0.4536 0.6999 0.067 Uiso 1 1 calc R U . . .
C34A C 0.1669(4) 0.43513(15) 0.7498(3) 0.0486(10) Uani 1 1 d . . . . .
C35A C 0.2613(4) 0.41770(17) 0.7196(3) 0.0554(11) Uani 1 1 d . . . . .
H35A H 0.3193 0.4124 0.7691 0.066 Uiso 1 1 calc R U . . .
C36A C 0.2726(4) 0.40766(17) 0.6151(3) 0.0533(11) Uani 1 1 d . . . . .
H36A H 0.3395 0.3969 0.5930 0.064 Uiso 1 1 calc R U . . .
C37A C 0.1524(4) 0.44666(15) 0.8620(3) 0.0478(9) Uani 1 1 d . . . . .
O38A O 0.0804(3) 0.47228(12) 0.8795(2) 0.0651(10) Uani 1 1 d . . . . .
O39A O 0.2161(3) 0.42937(11) 0.9286(2) 0.0570(8) Uani 1 1 d . . . . .
C41A C 0.6596(3) 0.38386(15) 0.1280(4) 0.0527(11) Uani 1 1 d . . . . .
C42A C 0.7251(4) 0.35100(18) 0.0966(6) 0.0757(18) Uani 1 1 d . . . . .
H42A H 0.6941 0.3241 0.0836 0.091 Uiso 1 1 calc R U . . .
C43A C 0.8358(5) 0.35737(18) 0.0844(6) 0.083(2) Uani 1 1 d . . . . .
H43A H 0.8797 0.3352 0.0605 0.099 Uiso 1 1 calc R U . . .
C44A C 0.8815(3) 0.39650(16) 0.1074(4) 0.0525(10) Uani 1 1 d . . . . .
C45A C 0.8166(4) 0.42900(15) 0.1411(4) 0.0535(10) Uani 1 1 d . . . . .
H45A H 0.8473 0.4559 0.1552 0.064 Uiso 1 1 calc R U . . .
C46A C 0.7057(4) 0.42198(16) 0.1541(4) 0.0577(11) Uani 1 1 d . . . . .
H46A H 0.6623 0.4436 0.1811 0.069 Uiso 1 1 calc R U . . .
C47A C 0.9962(3) 0.40445(15) 0.0909(3) 0.0466(9) Uani 1 1 d . . . . .
O48A O 1.0631(2) 0.37459(11) 0.0770(3) 0.0560(8) Uani 1 1 d . . . . .
O49A O 1.0320(2) 0.44241(10) 0.0931(2) 0.0436(6) Uani 1 1 d . . . . .
C1B C 0.5865(9) 0.7500 1.4106(7) 0.082(3) Uani 0.428(6) 2 d S T P A 1
H1B1 H 0.5391 0.7500 1.4700 0.098 Uiso 0.428(6) 2 calc R U P A 1
H1B2 H 0.6639 0.7500 1.4354 0.098 Uiso 0.428(6) 2 calc R U P A 1
N11B N 0.5610(10) 0.7165(3) 1.3388(8) 0.066(3) Uani 0.428(6) 1 d D U P A 1
N12B N 0.6208(9) 0.7134(3) 1.2531(9) 0.070(3) Uani 0.428(6) 1 d D U P A 1
C13B C 0.5773(18) 0.6791(5) 1.2081(13) 0.080(6) Uani 0.428(6) 1 d D U P A 1
C14B C 0.4899(10) 0.6626(3) 1.2601(7) 0.061(3) Uani 0.428(6) 1 d D U P A 1
C15B C 0.4943(16) 0.6844(6) 1.3516(11) 0.058(5) Uani 0.428(6) 1 d D U P A 1
C16B C 0.6151(12) 0.6653(4) 1.1072(9) 0.072(4) Uani 0.428(6) 1 d D U P A 1
H16D H 0.5621 0.6738 1.0522 0.107 Uiso 0.428(6) 1 calc R U P A 1
H16E H 0.6228 0.6347 1.1070 0.107 Uiso 0.428(6) 1 calc R U P A 1
H16F H 0.6856 0.6783 1.0956 0.107 Uiso 0.428(6) 1 calc R U P A 1
C17B C 0.4119(16) 0.6834(7) 1.4304(12) 0.081(7) Uani 0.428(6) 1 d D U P A 1
H17D H 0.3575 0.7052 1.4154 0.122 Uiso 0.428(6) 1 calc R U P A 1
H17E H 0.4473 0.6883 1.4989 0.122 Uiso 0.428(6) 1 calc R U P A 1
H17F H 0.3763 0.6559 1.4294 0.122 Uiso 0.428(6) 1 calc R U P A 1
C21B C 0.4239(7) 0.6265(3) 1.2274(6) 0.047(2) Uani 0.428(6) 1 d D . P A 1
C22 C 0.3412(10) 0.6314(4) 1.1487(11) 0.063(3) Uani 0.428(6) 1 d . . P A 1
H22B H 0.3288 0.6580 1.1167 0.076 Uiso 0.428(6) 1 calc R U P A 1
C23B C 0.2789(16) 0.5973(4) 1.1190(14) 0.100(8) Uani 0.428(6) 1 d . . P A 1
H23B H 0.2237 0.6015 1.0661 0.120 Uiso 0.428(6) 1 calc R U P A 1
C24B C 0.289(3) 0.5602(11) 1.1572(18) 0.048(3) Uani 0.428(6) 1 d D . P A 1
C25B C 0.374(3) 0.5564(13) 1.228(4) 0.0579(19) Uani 0.428(6) 1 d D . P A 1
H25B H 0.3927 0.5288 1.2503 0.070 Uiso 0.428(6) 1 calc R U P A 1
C26B C 0.4325(14) 0.5883(3) 1.2709(15) 0.040(3) Uani 0.428(6) 1 d D . P A 1
H1 H 0.4793 0.5838 1.3305 0.048 Uiso 0.428(6) 1 calc R U P A 1
C27B C 0.2264(4) 0.52090(14) 1.1223(3) 0.0466(9) Uani 1 1 d . . . . .
O28B O 0.2717(3) 0.48578(10) 1.1352(2) 0.0541(8) Uani 1 1 d . . . . .
O29B O 0.1403(3) 0.52704(12) 1.0706(3) 0.0659(10) Uani 1 1 d . . . . .
N11C N 0.5029(10) 0.7154(3) 1.4034(9) 0.098(4) Uani 0.572(6) 1 d D U P A 2
N12C N 0.4237(10) 0.7123(3) 1.4735(9) 0.096(3) Uani 0.572(6) 1 d D U P A 2
C13C C 0.3613(11) 0.6805(5) 1.4407(11) 0.084(5) Uani 0.572(6) 1 d D U P A 2
C14C C 0.3982(10) 0.6630(3) 1.3506(9) 0.095(4) Uani 0.572(6) 1 d D U P A 2
C15C C 0.4883(15) 0.6869(5) 1.3276(11) 0.092(7) Uani 0.572(6) 1 d D U P A 2
C16C C 0.2669(12) 0.6678(6) 1.4999(13) 0.119(5) Uani 0.572(6) 1 d D U P A 2
H16G H 0.2575 0.6878 1.5562 0.179 Uiso 0.572(6) 1 calc R U P A 2
H16H H 0.2795 0.6397 1.5287 0.179 Uiso 0.572(6) 1 calc R U P A 2
H16I H 0.2011 0.6675 1.4539 0.179 Uiso 0.572(6) 1 calc R U P A 2
C17C C 0.5646(17) 0.6827(7) 1.2430(15) 0.107(7) Uani 0.572(6) 1 d D U P A 2
H17G H 0.6336 0.6710 1.2707 0.160 Uiso 0.572(6) 1 calc R U P A 2
H17H H 0.5775 0.7104 1.2131 0.160 Uiso 0.572(6) 1 calc R U P A 2
H17I H 0.5329 0.6641 1.1894 0.160 Uiso 0.572(6) 1 calc R U P A 2
C21C C 0.3522(8) 0.6262(3) 1.2917(7) 0.066(3) Uani 0.572(6) 1 d D . P A 2
C22C C 0.2540(13) 0.6269(4) 1.2455(12) 0.122(7) Uani 0.572(6) 1 d . . P A 2
H22C H 0.2138 0.6522 1.2491 0.146 Uiso 0.572(6) 1 calc R U P A 2
C23C C 0.2048(11) 0.5938(3) 1.1924(11) 0.081(3) Uani 0.572(6) 1 d . . P A 2
H23C H 0.1318 0.5951 1.1651 0.097 Uiso 0.572(6) 1 calc R U P A 2
C24C C 0.274(2) 0.5557(8) 1.1809(12) 0.048(3) Uani 0.572(6) 1 d D . P A 2
C25C C 0.373(3) 0.5533(10) 1.232(3) 0.0579(19) Uani 0.572(6) 1 d D . P A 2
H25C H 0.4154 0.5282 1.2332 0.070 Uiso 0.572(6) 1 calc R U P A 2
C26C C 0.4114(18) 0.5908(6) 1.2848(17) 0.105(9) Uani 0.572(6) 1 d D . P A 2
H2 H 0.4827 0.5905 1.3166 0.127 Uiso 0.572(6) 1 calc R U P A 2
C1C C 0.5865(9) 0.7500 1.4106(7) 0.082(3) Uani 0.572(6) 2 d S T P A 2
H1C1 H 0.6299 0.7500 1.4770 0.098 Uiso 0.572(6) 2 calc R U P A 2
H1C2 H 0.6350 0.7500 1.3519 0.098 Uiso 0.572(6) 2 calc R U P A 2
Cl62 Cl 0.57322(19) 0.49195(6) 1.36910(17) 0.0986(6) Uani 1 1 d . . . . .
C61 C 0.4657(7) 0.4512(3) 1.3703(6) 0.105(3) Uani 1 1 d . . . . .
H61A H 0.4041 0.4619 1.4089 0.126 Uiso 1 1 calc R U . . .
H61B H 0.4385 0.4455 1.2985 0.126 Uiso 1 1 calc R U . . .
Cl60 Cl 0.5099(2) 0.40737(7) 1.42367(17) 0.1036(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O38A 2.088(3) 3_567 ?
Mn1 O38A 2.088(3) . ?
Mn1 O29B 2.098(3) . ?
Mn1 O29B 2.098(3) 3_567 ?
Mn1 O49A 2.221(3) 1_456 ?
Mn1 O49A 2.221(3) 3_666 ?
Mn2 O28B 2.082(3) . ?
Mn2 O39A 2.102(3) . ?
Mn2 O49A 2.179(3) 1_456 ?
Mn2 N22A 2.227(3) 1_556 ?
Mn2 N12A 2.299(3) 1_556 ?
Mn2 O48A 2.445(3) 1_456 ?
C1A N11A 1.427(5) . ?
C1A N21A 1.486(5) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
N11A C15A 1.348(5) . ?
N11A N12A 1.366(5) . ?
N12A C13A 1.335(5) . ?
N12A Mn2 2.299(3) 1_554 ?
C13A C14A 1.409(5) . ?
C13A C16A 1.499(6) . ?
C14A C15A 1.381(6) . ?
C14A C31A 1.492(5) . ?
C15A C17A 1.494(6) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
N21A C25A 1.339(5) . ?
N21A N22A 1.368(5) . ?
N22A C23A 1.340(5) . ?
N22A Mn2 2.227(3) 1_554 ?
C23A C24A 1.397(6) . ?
C23A C27A 1.495(7) . ?
C24A C25A 1.388(6) . ?
C24A C41A 1.489(6) . ?
C25A C26A 1.485(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C31A C32A 1.373(6) . ?
C31A C36A 1.404(6) . ?
C32A C33A 1.381(6) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.387(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.364(6) . ?
C34A C37A 1.518(5) . ?
C35A C36A 1.406(6) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A O38A 1.234(6) . ?
C37A O39A 1.263(5) . ?
C41A C46A 1.376(7) . ?
C41A C42A 1.394(7) . ?
C42A C43A 1.396(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.394(7) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.392(7) . ?
C44A C47A 1.462(6) . ?
C45A C46A 1.402(7) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A O48A 1.277(6) . ?
C47A O49A 1.287(5) . ?
O48A Mn2 2.445(3) 1_654 ?
O49A Mn2 2.179(3) 1_654 ?
O49A Mn1 2.221(3) 1_654 ?
C1B N11B 1.439(11) 4_575 ?
C1B N11B 1.439(11) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
N11B C15B 1.328(13) . ?
N11B N12B 1.367(13) . ?
N12B C13B 1.339(14) . ?
C13B C14B 1.400(16) . ?
C13B C16B 1.476(15) . ?
C14B C15B 1.373(14) . ?
C14B C21B 1.460(11) . ?
C15B C17B 1.476(17) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C26B 1.343(13) . ?
C21B C22 1.413(14) . ?
C22 C23B 1.374(18) . ?
C22 H22B 0.9500 . ?
C23B C24B 1.29(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.358(18) . ?
C24B C27B 1.53(4) . ?
C25B C26B 1.35(2) . ?
C25B H25B 0.9500 . ?
C26B H1 0.9500 . ?
C27B O29B 1.241(5) . ?
C27B O28B 1.258(6) . ?
C27B C24C 1.45(3) . ?
N11C C15C 1.343(13) . ?
N11C N12C 1.370(13) . ?
N11C C1C 1.509(12) . ?
N12C C13C 1.330(13) . ?
C13C C14C 1.390(14) . ?
C13C C16C 1.482(15) . ?
C14C C15C 1.390(14) . ?
C14C C21C 1.495(12) . ?
C15C C17C 1.485(17) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C22C 1.322(15) . ?
C21C C26C 1.350(16) . ?
C22C C23C 1.382(18) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.50(3) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.364(15) . ?
C25C C26C 1.44(3) . ?
C25C H25C 0.9500 . ?
C26C H2 0.9500 . ?
C1C N11C 1.509(12) 4_575 ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
Cl62 C61 1.855(9) . ?
C61 Cl60 1.640(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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
O38A Mn1 O38A 180.0 3_567 . ?
O38A Mn1 O29B 84.91(17) 3_567 . ?
O38A Mn1 O29B 95.09(17) . . ?
O38A Mn1 O29B 95.09(17) 3_567 3_567 ?
O38A Mn1 O29B 84.91(17) . 3_567 ?
O29B Mn1 O29B 180.0 . 3_567 ?
O38A Mn1 O49A 91.23(12) 3_567 1_456 ?
O38A Mn1 O49A 88.77(12) . 1_456 ?
O29B Mn1 O49A 89.06(13) . 1_456 ?
O29B Mn1 O49A 90.95(13) 3_567 1_456 ?
O38A Mn1 O49A 88.77(12) 3_567 3_666 ?
O38A Mn1 O49A 91.23(12) . 3_666 ?
O29B Mn1 O49A 90.94(13) . 3_666 ?
O29B Mn1 O49A 89.05(13) 3_567 3_666 ?
O49A Mn1 O49A 180.0 1_456 3_666 ?
O28B Mn2 O39A 102.75(14) . . ?
O28B Mn2 O49A 100.65(13) . 1_456 ?
O39A Mn2 O49A 97.42(12) . 1_456 ?
O28B Mn2 N22A 94.97(15) . 1_556 ?
O39A Mn2 N22A 90.39(13) . 1_556 ?
O49A Mn2 N22A 160.49(13) 1_456 1_556 ?
O28B Mn2 N12A 90.99(13) . 1_556 ?
O39A Mn2 N12A 164.20(14) . 1_556 ?
O49A Mn2 N12A 87.51(12) 1_456 1_556 ?
N22A Mn2 N12A 80.56(13) 1_556 1_556 ?
O28B Mn2 O48A 155.01(13) . 1_456 ?
O39A Mn2 O48A 91.54(14) . 1_456 ?
O49A Mn2 O48A 56.69(11) 1_456 1_456 ?
N22A Mn2 O48A 105.46(13) 1_556 1_456 ?
N12A Mn2 O48A 78.60(13) 1_556 1_456 ?
N11A C1A N21A 110.6(3) . . ?
N11A C1A H1A1 109.5 . . ?
N21A C1A H1A1 109.5 . . ?
N11A C1A H1A2 109.5 . . ?
N21A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
C15A N11A N12A 111.6(3) . . ?
C15A N11A C1A 130.4(4) . . ?
N12A N11A C1A 118.0(3) . . ?
C13A N12A N11A 105.6(3) . . ?
C13A N12A Mn2 133.3(3) . 1_554 ?
N11A N12A Mn2 120.6(2) . 1_554 ?
N12A C13A C14A 110.4(4) . . ?
N12A C13A C16A 121.3(3) . . ?
C14A C13A C16A 128.3(4) . . ?
C15A C14A C13A 105.6(3) . . ?
C15A C14A C31A 127.0(4) . . ?
C13A C14A C31A 127.3(4) . . ?
N11A C15A C14A 106.9(4) . . ?
N11A C15A C17A 123.1(4) . . ?
C14A C15A C17A 130.0(4) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C25A N21A N22A 113.2(3) . . ?
C25A N21A C1A 131.2(3) . . ?
N22A N21A C1A 115.0(3) . . ?
C23A N22A N21A 104.4(3) . . ?
C23A N22A Mn2 129.3(3) . 1_554 ?
N21A N22A Mn2 124.3(3) . 1_554 ?
N22A C23A C24A 110.6(4) . . ?
N22A C23A C27A 119.6(4) . . ?
C24A C23A C27A 129.8(4) . . ?
C25A C24A C23A 106.4(4) . . ?
C25A C24A C41A 127.9(4) . . ?
C23A C24A C41A 125.7(4) . . ?
N21A C25A C24A 105.4(3) . . ?
N21A C25A C26A 123.0(4) . . ?
C24A C25A C26A 131.5(4) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32A C31A C36A 119.5(4) . . ?
C32A C31A C14A 121.6(4) . . ?
C36A C31A C14A 118.9(4) . . ?
C31A C32A C33A 120.2(4) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A C34A 120.7(4) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C35A C34A C33A 120.1(4) . . ?
C35A C34A C37A 121.1(4) . . ?
C33A C34A C37A 118.7(4) . . ?
C34A C35A C36A 119.8(4) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A H35A 120.1 . . ?
C31A C36A C35A 119.6(4) . . ?
C31A C36A H36A 120.2 . . ?
C35A C36A H36A 120.2 . . ?
O38A C37A O39A 126.1(4) . . ?
O38A C37A C34A 117.2(4) . . ?
O39A C37A C34A 116.7(4) . . ?
C37A O38A Mn1 142.2(3) . . ?
C37A O39A Mn2 128.1(3) . . ?
C46A C41A C42A 119.8(4) . . ?
C46A C41A C24A 118.6(4) . . ?
C42A C41A C24A 121.5(4) . . ?
C41A C42A C43A 120.4(5) . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A H42A 119.8 . . ?
C44A C43A C42A 119.4(5) . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?
C45A C44A C43A 120.1(4) . . ?
C45A C44A C47A 119.5(4) . . ?
C43A C44A C47A 120.4(4) . . ?
C44A C45A C46A 119.8(4) . . ?
C44A C45A H45A 120.1 . . ?
C46A C45A H45A 120.1 . . ?
C41A C46A C45A 120.2(4) . . ?
C41A C46A H46A 119.9 . . ?
C45A C46A H46A 119.9 . . ?
O48A C47A O49A 118.8(4) . . ?
O48A C47A C44A 121.7(4) . . ?
O49A C47A C44A 119.5(4) . . ?
C47A O48A Mn2 86.1(3) . 1_654 ?
C47A O49A Mn2 98.0(3) . 1_654 ?
C47A O49A Mn1 135.6(3) . 1_654 ?
Mn2 O49A Mn1 107.89(12) 1_654 1_654 ?
N11B C1B N11B 95.6(9) 4_575 . ?
N11B C1B H1B1 112.6 4_575 . ?
N11B C1B H1B1 112.6 . . ?
N11B C1B H1B2 112.6 4_575 . ?
N11B C1B H1B2 112.6 . . ?
H1B1 C1B H1B2 110.1 . . ?
C15B N11B N12B 114.0(10) . . ?
C15B N11B C1B 127.3(11) . . ?
N12B N11B C1B 118.0(10) . . ?
C13B N12B N11B 101.1(10) . . ?
N12B C13B C14B 113.4(11) . . ?
N12B C13B C16B 119.4(12) . . ?
C14B C13B C16B 126.9(12) . . ?
C15B C14B C13B 103.2(10) . . ?
C15B C14B C21B 130.3(9) . . ?
C13B C14B C21B 125.9(8) . . ?
N11B C15B C14B 106.3(11) . . ?
N11B C15B C17B 123.7(14) . . ?
C14B C15B C17B 126.0(12) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22 116.3(10) . . ?
C26B C21B C14B 124.2(9) . . ?
C22 C21B C14B 119.4(9) . . ?
C23B C22 C21B 118.9(11) . . ?
C23B C22 H22B 120.5 . . ?
C21B C22 H22B 120.5 . . ?
C24B C23B C22 125.3(19) . . ?
C24B C23B H23B 117.4 . . ?
C22 C23B H23B 117.4 . . ?
C23B C24B C25B 114(4) . . ?
C23B C24B C27B 127(3) . . ?
C25B C24B C27B 119(2) . . ?
C26B C25B C24B 126(4) . . ?
C26B C25B H25B 117.0 . . ?
C24B C25B H25B 117.0 . . ?
C21B C26B C25B 119(3) . . ?
C21B C26B H1 120.6 . . ?
C25B C26B H1 120.6 . . ?
O29B C27B O28B 125.0(4) . . ?
O29B C27B C24C 118.3(11) . . ?
O28B C27B C24C 116.5(11) . . ?
O29B C27B C24B 115.9(14) . . ?
O28B C27B C24B 118.4(15) . . ?
C27B O28B Mn2 125.5(3) . . ?
C27B O29B Mn1 146.4(3) . . ?
C15C N11C N12C 111.3(10) . . ?
C15C N11C C1C 127.2(13) . . ?
N12C N11C C1C 121.2(9) . . ?
C13C N12C N11C 105.1(10) . . ?
N12C C13C C14C 111.5(11) . . ?
N12C C13C C16C 119.9(13) . . ?
C14C C13C C16C 128.6(12) . . ?
C15C C14C C13C 105.0(10) . . ?
C15C C14C C21C 127.3(10) . . ?
C13C C14C C21C 127.7(10) . . ?
N11C C15C C14C 107.0(12) . . ?
N11C C15C C17C 122.2(14) . . ?
C14C C15C C17C 130.6(13) . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C22C C21C C26C 117.9(14) . . ?
C22C C21C C14C 122.2(10) . . ?
C26C C21C C14C 119.9(13) . . ?
C21C C22C C23C 125.5(12) . . ?
C21C C22C H22C 117.3 . . ?
C23C C22C H22C 117.3 . . ?
C22C C23C C24C 115.6(14) . . ?
C22C C23C H23C 122.2 . . ?
C24C C23C H23C 122.2 . . ?
C25C C24C C27B 123(2) . . ?
C25C C24C C23C 120(2) . . ?
C27B C24C C23C 117.1(18) . . ?
C24C C25C C26C 116(3) . . ?
C24C C25C H25C 121.8 . . ?
C26C C25C H25C 121.8 . . ?
C21C C26C C25C 124(2) . . ?
C21C C26C H2 117.9 . . ?
C25C C26C H2 117.9 . . ?
N11C C1C N11C 94.1(10) 4_575 . ?
N11C C1C H1C1 112.9 4_575 . ?
N11C C1C H1C1 112.9 . . ?
N11C C1C H1C2 112.9 4_575 . ?
N11C C1C H1C2 112.9 . . ?
H1C1 C1C H1C2 110.3 . . ?
Cl60 C61 Cl62 112.2(4) . . ?
Cl60 C61 H61A 109.2 . . ?
Cl62 C61 H61A 109.2 . . ?
Cl60 C61 H61B 109.2 . . ?
Cl62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?

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
N21A C1A N11A C15A -108.7(5) . . . . ?
N21A C1A N11A N12A 70.5(5) . . . . ?
C15A N11A N12A C13A -1.6(5) . . . . ?
C1A N11A N12A C13A 179.1(4) . . . . ?
C15A N11A N12A Mn2 170.6(3) . . . 1_554 ?
C1A N11A N12A Mn2 -8.8(5) . . . 1_554 ?
N11A N12A C13A C14A 0.9(5) . . . . ?
Mn2 N12A C13A C14A -169.8(3) 1_554 . . . ?
N11A N12A C13A C16A -179.6(5) . . . . ?
Mn2 N12A C13A C16A 9.7(8) 1_554 . . . ?
N12A C13A C14A C15A 0.0(6) . . . . ?
C16A C13A C14A C15A -179.5(6) . . . . ?
N12A C13A C14A C31A 177.3(5) . . . . ?
C16A C13A C14A C31A -2.2(9) . . . . ?
N12A N11A C15A C14A 1.6(5) . . . . ?
C1A N11A C15A C14A -179.2(4) . . . . ?
N12A N11A C15A C17A 178.1(5) . . . . ?
C1A N11A C15A C17A -2.7(8) . . . . ?
C13A C14A C15A N11A -0.9(6) . . . . ?
C31A C14A C15A N11A -178.2(5) . . . . ?
C13A C14A C15A C17A -177.1(6) . . . . ?
C31A C14A C15A C17A 5.6(9) . . . . ?
N11A C1A N21A C25A 100.0(5) . . . . ?
N11A C1A N21A N22A -70.0(4) . . . . ?
C25A N21A N22A C23A 0.7(5) . . . . ?
C1A N21A N22A C23A 172.5(4) . . . . ?
C25A N21A N22A Mn2 -164.3(3) . . . 1_554 ?
C1A N21A N22A Mn2 7.5(4) . . . 1_554 ?
N21A N22A C23A C24A -0.1(5) . . . . ?
Mn2 N22A C23A C24A 163.9(3) 1_554 . . . ?
N21A N22A C23A C27A -178.6(5) . . . . ?
Mn2 N22A C23A C27A -14.7(7) 1_554 . . . ?
N22A C23A C24A C25A -0.5(6) . . . . ?
C27A C23A C24A C25A 177.9(6) . . . . ?
N22A C23A C24A C41A -177.9(4) . . . . ?
C27A C23A C24A C41A 0.4(9) . . . . ?
N22A N21A C25A C24A -1.0(5) . . . . ?
C1A N21A C25A C24A -171.2(4) . . . . ?
N22A N21A C25A C26A 178.6(4) . . . . ?
C1A N21A C25A C26A 8.4(7) . . . . ?
C23A C24A C25A N21A 0.9(5) . . . . ?
C41A C24A C25A N21A 178.2(4) . . . . ?
C23A C24A C25A C26A -178.6(5) . . . . ?
C41A C24A C25A C26A -1.3(8) . . . . ?
C15A C14A C31A C32A -136.9(6) . . . . ?
C13A C14A C31A C32A 46.4(8) . . . . ?
C15A C14A C31A C36A 45.0(8) . . . . ?
C13A C14A C31A C36A -131.8(5) . . . . ?
C36A C31A C32A C33A -0.1(8) . . . . ?
C14A C31A C32A C33A -178.2(5) . . . . ?
C31A C32A C33A C34A -1.0(9) . . . . ?
C32A C33A C34A C35A -0.1(8) . . . . ?
C32A C33A C34A C37A -178.4(5) . . . . ?
C33A C34A C35A C36A 2.3(8) . . . . ?
C37A C34A C35A C36A -179.5(5) . . . . ?
C32A C31A C36A C35A 2.3(8) . . . . ?
C14A C31A C36A C35A -179.6(5) . . . . ?
C34A C35A C36A C31A -3.4(8) . . . . ?
C35A C34A C37A O38A 160.2(5) . . . . ?
C33A C34A C37A O38A -21.6(7) . . . . ?
C35A C34A C37A O39A -19.1(7) . . . . ?
C33A C34A C37A O39A 159.1(5) . . . . ?
O39A C37A O38A Mn1 -8.1(10) . . . . ?
C34A C37A O38A Mn1 172.7(4) . . . . ?
O38A C37A O39A Mn2 12.9(8) . . . . ?
C34A C37A O39A Mn2 -167.9(3) . . . . ?
C25A C24A C41A C46A -124.7(6) . . . . ?
C23A C24A C41A C46A 52.1(7) . . . . ?
C25A C24A C41A C42A 56.3(8) . . . . ?
C23A C24A C41A C42A -126.9(6) . . . . ?
C46A C41A C42A C43A -4.7(10) . . . . ?
C24A C41A C42A C43A 174.3(6) . . . . ?
C41A C42A C43A C44A 2.4(12) . . . . ?
C42A C43A C44A C45A -0.8(10) . . . . ?
C42A C43A C44A C47A -177.4(6) . . . . ?
C43A C44A C45A C46A 1.5(9) . . . . ?
C47A C44A C45A C46A 178.1(5) . . . . ?
C42A C41A C46A C45A 5.4(9) . . . . ?
C24A C41A C46A C45A -173.6(5) . . . . ?
C44A C45A C46A C41A -3.8(8) . . . . ?
C45A C44A C47A O48A 168.1(5) . . . . ?
C43A C44A C47A O48A -15.4(8) . . . . ?
C45A C44A C47A O49A -10.0(7) . . . . ?
C43A C44A C47A O49A 166.5(5) . . . . ?
O49A C47A O48A Mn2 6.4(4) . . . 1_654 ?
C44A C47A O48A Mn2 -171.7(4) . . . 1_654 ?
O48A C47A O49A Mn2 -7.3(4) . . . 1_654 ?
C44A C47A O49A Mn2 170.9(4) . . . 1_654 ?
O48A C47A O49A Mn1 118.6(4) . . . 1_654 ?
C44A C47A O49A Mn1 -63.2(5) . . . 1_654 ?
N11B C1B N11B C15B -127.0(15) 4_575 . . . ?
N11B C1B N11B N12B 62.4(14) 4_575 . . . ?
C15B N11B N12B C13B 6.4(19) . . . . ?
C1B N11B N12B C13B 178.2(13) . . . . ?
N11B N12B C13B C14B 3.1(19) . . . . ?
N11B N12B C13B C16B 176.6(17) . . . . ?
N12B C13B C14B C15B -11(2) . . . . ?
C16B C13B C14B C15B 176(2) . . . . ?
N12B C13B C14B C21B 177.5(14) . . . . ?
C16B C13B C14B C21B 5(3) . . . . ?
N12B N11B C15B C14B -13(2) . . . . ?
C1B N11B C15B C14B 175.8(11) . . . . ?
N12B N11B C15B C17B -171.9(18) . . . . ?
C1B N11B C15B C17B 17(3) . . . . ?
C13B C14B C15B N11B 14(2) . . . . ?
C21B C14B C15B N11B -175.1(12) . . . . ?
C13B C14B C15B C17B 172(2) . . . . ?
C21B C14B C15B C17B -17(3) . . . . ?
C15B C14B C21B C26B -65(2) . . . . ?
C13B C14B C21B C26B 104.4(18) . . . . ?
C15B C14B C21B C22 111.4(19) . . . . ?
C13B C14B C21B C22 -79.0(17) . . . . ?
C26B C21B C22 C23B -3(2) . . . . ?
C14B C21B C22 C23B -179.5(14) . . . . ?
C21B C22 C23B C24B 0(3) . . . . ?
C22 C23B C24B C25B -3(4) . . . . ?
C22 C23B C24B C27B -176(2) . . . . ?
C23B C24B C25B C26B 10(6) . . . . ?
C27B C24B C25B C26B -176(3) . . . . ?
C22 C21B C26B C25B 9(3) . . . . ?
C14B C21B C26B C25B -174(2) . . . . ?
C24B C25B C26B C21B -14(6) . . . . ?
C23B C24B C27B O29B -19(3) . . . . ?
C25B C24B C27B O29B 169(3) . . . . ?
C23B C24B C27B O28B 152(2) . . . . ?
C25B C24B C27B O28B -21(3) . . . . ?
O29B C27B O28B Mn2 -8.3(7) . . . . ?
C24C C27B O28B Mn2 165.4(7) . . . . ?
C24B C27B O28B Mn2 -177.9(9) . . . . ?
O28B C27B O29B Mn1 16.3(10) . . . . ?
C24C C27B O29B Mn1 -157.3(7) . . . . ?
C24B C27B O29B Mn1 -173.8(10) . . . . ?
C15C N11C N12C C13C 1.7(12) . . . . ?
C1C N11C N12C C13C 176.2(10) . . . . ?
N11C N12C C13C C14C -0.3(13) . . . . ?
N11C N12C C13C C16C 179.1(13) . . . . ?
N12C C13C C14C C15C -1.0(17) . . . . ?
C16C C13C C14C C15C 179.6(16) . . . . ?
N12C C13C C14C C21C 178.3(11) . . . . ?
C16C C13C C14C C21C -1(2) . . . . ?
N12C N11C C15C C14C -2.3(16) . . . . ?
C1C N11C C15C C14C -176.4(10) . . . . ?
N12C N11C C15C C17C -178.5(16) . . . . ?
C1C N11C C15C C17C 7(2) . . . . ?
C13C C14C C15C N11C 2.0(17) . . . . ?
C21C C14C C15C N11C -177.3(11) . . . . ?
C13C C14C C15C C17C 178(2) . . . . ?
C21C C14C C15C C17C -2(3) . . . . ?
C15C C14C C21C C22C -115.9(17) . . . . ?
C13C C14C C21C C22C 65.0(17) . . . . ?
C15C C14C C21C C26C 64.4(19) . . . . ?
C13C C14C C21C C26C -114.7(17) . . . . ?
C26C C21C C22C C23C 2(2) . . . . ?
C14C C21C C22C C23C -177.9(14) . . . . ?
C21C C22C C23C C24C -5(2) . . . . ?
O29B C27B C24C C25C -174(2) . . . . ?
O28B C27B C24C C25C 12(2) . . . . ?
O29B C27B C24C C23C 12.3(12) . . . . ?
O28B C27B C24C C23C -161.8(8) . . . . ?
C22C C23C C24C C25C 8(3) . . . . ?
C22C C23C C24C C27B -177.7(12) . . . . ?
C27B C24C C25C C26C 178.4(18) . . . . ?
C23C C24C C25C C26C -8(4) . . . . ?
C22C C21C C26C C25C -1(3) . . . . ?
C14C C21C C26C C25C 178(2) . . . . ?
C24C C25C C26C C21C 5(4) . . . . ?
C15C N11C C1C N11C 115.5(13) . . . 4_575 ?
N12C N11C C1C N11C -58.1(11) . . . 4_575 ?

_refine_diff_density_max         0.910
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.110

_shelxl_version_number           2014/6


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.054 0.250 0.341 749 296 ' '
2 0.048 0.750 0.294 749 297 ' '
_platon_squeeze_details          
;
The structure contains solvent accessible voids that contain dichloromethane.
To account for the removed electron density, 7 dichloromethane molecules (42e)
per asymmetric unit were added to the formula. One dichloromethane was
located in the differrence map and refined giving a total of 8.
;

# start Validation Reply Form
_vrf_PLAT058_MnMOF-1DCM          
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1DCM          
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(p-xylene)
_database_code_depnum_ccdc_archive 'CCDC 1977798'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         'C75 H66 Mn3 N12 O12, 3.75(C8 H10)'
_chemical_formula_sum            'C105 H103.50 Mn3 N12 O12'
_chemical_formula_weight         1890.31
_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'
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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.276(3)
_cell_length_b                   12.869(3)
_cell_length_c                   31.586(6)
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                92.02(3)
_cell_volume                     4931.1(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  29.099
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1977
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_Laue_measured_fraction_full 0.864
_diffrn_reflns_Laue_measured_fraction_max 0.658
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50428
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.658
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.099
_diffrn_reflns_theta_min         0.652
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.658
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10440
_reflns_number_total             17416
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.663
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1480
_refine_ls_restrained_S_all      1.663
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4430
_refine_ls_wR_factor_ref         0.4652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C101, C102, C103, C107
 with sigma of 0.1
3. Others
 Fixed Sof: C103(0.5) H103(0.5) C102(0.5) H102(0.5) C101(0.5) C107(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C32B(H32B), C32C(H32C), C33A(H33A), C33B(H33B), C33C(H33C),
 C35A(H35A), C35B(H35B), C35C(H35C), C36A(H36A), C36B(H36B), C36C(H36C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C),
 C62(H62), C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76),
  C82(H82), C83(H83), C85(H85), C86(H86), C96(H96), C92(H92), C103(H103),
 C102(H102)
4.c Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16(H16G,
 H16H,H16I), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C17(H17G,H17H,H17I),
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C26(H26G,H26H,H26I), C27A(H27A,
 H27B,H27C), C27B(H27D,H27E,H27F), C27(H27G,H27H,H27I), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C107(H10A,H10B,H10C)
;
_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
Mn1 Mn 0.0000 0.0000 0.0000 0.0360(5) Uani 1 2 d S T P . .
C1A C 0.5917(9) -0.3491(9) 0.2667(3) 0.044(2) Uani 1 1 d . . . . .
H1AA H 0.6296 -0.2794 0.2725 0.053 Uiso 1 1 calc R . . . .
H1AB H 0.6486 -0.4017 0.2697 0.053 Uiso 1 1 calc R . . . .
C1B C 0.2033(9) 0.7723(9) -0.1653(3) 0.041(2) Uani 1 1 d . . . . .
H1BA H 0.1483 0.8267 -0.1679 0.050 Uiso 1 1 calc R . . . .
H1BB H 0.2071 0.7393 -0.1943 0.050 Uiso 1 1 calc R . . . .
C1 C 0.3106(9) 0.8362(8) 0.6695(3) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.2569 0.8910 0.6724 0.046 Uiso 1 1 calc R . . . .
H1B H 0.3339 0.8124 0.6983 0.046 Uiso 1 1 calc R . . . .
Mn2 Mn 0.17343(13) -0.09520(12) -0.07428(5) 0.0364(4) Uani 1 1 d . . . . .
Mn3 Mn 0.0000 0.0000 0.5000 0.0353(5) Uani 1 2 d S T P . .
Mn4 Mn 0.21565(13) -0.06463(12) 0.57857(5) 0.0361(4) Uani 1 1 d . . . . .
C97 C 0.2907(14) -0.5800(14) 0.0209(5) 0.080(5) Uani 1 1 d . . . . .
H97A H 0.2809 -0.5539 0.0500 0.120 Uiso 1 1 calc GR . . . .
H97B H 0.2892 -0.6564 0.0191 0.120 Uiso 1 1 calc GR . . . .
H97C H 0.2312 -0.5566 0.0005 0.120 Uiso 1 1 calc GR . . . .
N11A N 0.5186(8) -0.3628(7) 0.2987(3) 0.042(2) Uani 1 1 d . . . . .
N11B N 0.1694(8) 0.6961(7) -0.1388(3) 0.040(2) Uani 1 1 d . . . . .
N11C N 0.2583(7) 0.7485(7) 0.6414(3) 0.0378(19) Uani 1 1 d . . . . .
N12A N 0.4748(8) -0.4590(8) 0.3020(3) 0.048(2) Uani 1 1 d . . . . .
N12B N 0.1398(8) 0.7312(7) -0.0994(3) 0.043(2) Uani 1 1 d . . . . .
N12C N 0.2073(8) 0.7680(7) 0.6029(2) 0.041(2) Uani 1 1 d . . . . .
C13A C 0.4089(9) -0.4457(10) 0.3332(4) 0.047(3) Uani 1 1 d . . . . .
C13B C 0.1220(9) 0.6471(8) -0.0795(3) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.1728(9) 0.6778(8) 0.5827(3) 0.042(2) Uani 1 1 d . . . . .
C14A C 0.4183(10) -0.3403(9) 0.3507(3) 0.044(3) Uani 1 1 d . . . . .
C14B C 0.1458(9) 0.5550(8) -0.1045(3) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2080(10) 0.5968(8) 0.6093(3) 0.042(2) Uani 1 1 d . . . . .
C15A C 0.4880(10) -0.2881(10) 0.3276(3) 0.047(3) Uani 1 1 d . . . . .
C15B C 0.1710(9) 0.5893(9) -0.1420(3) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.2587(9) 0.6453(8) 0.6465(3) 0.038(2) Uani 1 1 d . . . . .
C16A C 0.3456(14) -0.5343(12) 0.3459(4) 0.070(4) Uani 1 1 d . . . . .
H16A H 0.3332 -0.5884 0.3222 0.105 Uiso 1 1 calc GR . . . .
H16B H 0.2747 -0.5110 0.3532 0.105 Uiso 1 1 calc GR . . . .
H16C H 0.3867 -0.5627 0.3709 0.105 Uiso 1 1 calc GR . . . .
C16B C 0.0877(11) 0.6554(9) -0.0361(3) 0.048(3) Uani 1 1 d . . . . .
H16D H 0.1470 0.6900 -0.0157 0.072 Uiso 1 1 calc GR . . . .
H16E H 0.0715 0.5854 -0.0274 0.072 Uiso 1 1 calc GR . . . .
H16F H 0.0217 0.6962 -0.0365 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.1134(11) 0.6705(9) 0.5386(3) 0.052(3) Uani 1 1 d . . . . .
H16G H 0.0431 0.7042 0.5386 0.078 Uiso 1 1 calc GR . . . .
H16H H 0.0998 0.5969 0.5284 0.078 Uiso 1 1 calc GR . . . .
H16I H 0.1580 0.7053 0.5198 0.078 Uiso 1 1 calc GR . . . .
C17A C 0.5290(11) -0.1785(10) 0.3334(4) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.4900 -0.1390 0.3111 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.6079 -0.1747 0.3312 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.5163 -0.1486 0.3616 0.078 Uiso 1 1 calc GR . . . .
C17B C 0.1936(10) 0.5309(8) -0.1819(3) 0.042(2) Uani 1 1 d . . . . .
H17D H 0.1518 0.5595 -0.2067 0.063 Uiso 1 1 calc GR . . . .
H17E H 0.1715 0.4572 -0.1812 0.063 Uiso 1 1 calc GR . . . .
H17F H 0.2723 0.5374 -0.1842 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.3035(10) 0.6015(9) 0.6883(3) 0.044(2) Uani 1 1 d . . . . .
H17G H 0.3841 0.6037 0.6913 0.066 Uiso 1 1 calc GR . . . .
H17H H 0.2758 0.5292 0.6884 0.066 Uiso 1 1 calc GR . . . .
H17I H 0.2797 0.6433 0.7123 0.066 Uiso 1 1 calc GR . . . .
N21A N 0.5382(8) -0.3583(7) 0.2232(3) 0.044(2) Uani 1 1 d . . . . .
N21B N 0.3101(7) 0.8203(7) -0.1480(3) 0.0389(19) Uani 1 1 d . . . . .
N21C N 0.4057(7) 0.8796(7) 0.6526(3) 0.040(2) Uani 1 1 d . . . . .
N22A N 0.5496(8) -0.4477(7) 0.1983(3) 0.043(2) Uani 1 1 d . . . . .
N22B N 0.3146(7) 0.8839(7) -0.1118(3) 0.040(2) Uani 1 1 d . . . . .
N22C N 0.3821(7) 0.9318(7) 0.6160(3) 0.0371(19) Uani 1 1 d . . . . .
C23A C 0.5007(9) -0.4290(9) 0.1599(3) 0.044(3) Uani 1 1 d . . . . .
C23B C 0.4194(9) 0.9080(9) -0.0990(3) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.4755(9) 0.9495(9) 0.6024(3) 0.041(2) Uani 1 1 d . . . . .
C24A C 0.4550(9) -0.3294(9) 0.1593(3) 0.044(3) Uani 1 1 d . . . . .
C24B C 0.4859(9) 0.8594(9) -0.1277(3) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.5652(8) 0.9091(8) 0.6296(3) 0.036(2) Uani 1 1 d . . . . .
C25A C 0.4813(10) -0.2865(8) 0.2007(3) 0.043(2) Uani 1 1 d . . . . .
C25B C 0.4116(9) 0.8023(8) -0.1587(3) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.5133(10) 0.8642(8) 0.6611(3) 0.042(2) Uani 1 1 d . . . . .
C26A C 0.4933(10) -0.5109(10) 0.1245(3) 0.048(3) Uani 1 1 d . . . . .
H26A H 0.5441 -0.4924 0.1044 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.4180 -0.5170 0.1095 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.5128 -0.5775 0.1360 0.072 Uiso 1 1 calc GR . . . .
C26B C 0.4577(10) 0.9795(10) -0.0604(3) 0.050(3) Uani 1 1 d . . . . .
H26D H 0.3962 1.0201 -0.0526 0.074 Uiso 1 1 calc GR . . . .
H26E H 0.5168 1.0270 -0.0666 0.074 Uiso 1 1 calc GR . . . .
H26F H 0.4851 0.9386 -0.0365 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.4850(10) 1.0080(10) 0.5637(3) 0.049(3) Uani 1 1 d . . . . .
H26G H 0.4770 0.9590 0.5383 0.073 Uiso 1 1 calc GR . . . .
H26H H 0.5571 1.0449 0.5669 0.073 Uiso 1 1 calc GR . . . .
H26I H 0.4270 1.0584 0.5607 0.073 Uiso 1 1 calc GR . . . .
C27A C 0.4585(11) -0.1826(9) 0.2204(4) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.4364 -0.1363 0.1977 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.5250 -0.1529 0.2383 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.3991 -0.1902 0.2381 0.077 Uiso 1 1 calc GR . . . .
C27B C 0.4339(9) 0.7365(9) -0.1972(3) 0.046(3) Uani 1 1 d . . . . .
H27D H 0.4128 0.6636 -0.1941 0.068 Uiso 1 1 calc GR . . . .
H27E H 0.5124 0.7425 -0.1999 0.068 Uiso 1 1 calc GR . . . .
H27F H 0.3911 0.7602 -0.2228 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.5626(9) 0.8097(10) 0.6992(3) 0.045(3) Uani 1 1 d . . . . .
H27G H 0.5543 0.8518 0.7256 0.068 Uiso 1 1 calc GR . . . .
H27H H 0.6409 0.8003 0.6976 0.068 Uiso 1 1 calc GR . . . .
H27I H 0.5247 0.7414 0.6993 0.068 Uiso 1 1 calc GR . . . .
C31A C 0.3618(9) -0.2919(9) 0.3859(3) 0.044(3) Uani 1 1 d . . . . .
C31B C 0.1423(9) 0.4459(8) -0.0931(3) 0.039(2) Uani 1 1 d . . . . .
C31C C 0.1950(9) 0.4809(8) 0.5975(3) 0.040(2) Uani 1 1 d . . . . .
C32A C 0.2730(11) -0.2362(12) 0.3759(4) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.2449 -0.2316 0.3467 0.076 Uiso 1 1 calc R . . . .
C32B C 0.0582(10) 0.4053(9) -0.0717(3) 0.044(2) Uani 1 1 d . . . . .
H32B H -0.0001 0.4481 -0.0657 0.052 Uiso 1 1 calc R . . . .
C32C C 0.2880(9) 0.4222(9) 0.6060(3) 0.044(2) Uani 1 1 d . . . . .
H32C H 0.3549 0.4538 0.6204 0.053 Uiso 1 1 calc R . . . .
C33A C 0.2205(10) -0.1843(11) 0.4078(4) 0.057(3) Uani 1 1 d . . . . .
H33A H 0.1562 -0.1472 0.4003 0.068 Uiso 1 1 calc R . . . .
C33B C 0.0589(9) 0.3052(8) -0.0596(3) 0.038(2) Uani 1 1 d . . . . .
H33B H 0.0014 0.2783 -0.0455 0.046 Uiso 1 1 calc R . . . .
C33C C 0.2805(10) 0.3165(8) 0.5928(3) 0.045(3) Uani 1 1 d . . . . .
H33C H 0.3424 0.2752 0.5988 0.053 Uiso 1 1 calc R . . . .
C34A C 0.2629(10) -0.1881(9) 0.4494(3) 0.045(3) Uani 1 1 d . . . . .
C34B C 0.1472(8) 0.2422(8) -0.0684(3) 0.037(2) Uani 1 1 d . . . . .
C34C C 0.1838(9) 0.2711(8) 0.5710(3) 0.040(2) Uani 1 1 d . . . . .
C35A C 0.3530(10) -0.2474(9) 0.4597(3) 0.046(3) Uani 1 1 d . . . . .
H35A H 0.3816 -0.2522 0.4889 0.056 Uiso 1 1 calc R . . . .
C35B C 0.2283(9) 0.2806(8) -0.0904(3) 0.041(2) Uani 1 1 d . . . . .
H35B H 0.2850 0.2369 -0.0976 0.050 Uiso 1 1 calc R . . . .
C35C C 0.0925(9) 0.3294(8) 0.5630(3) 0.041(2) Uani 1 1 d . . . . .
H35C H 0.0259 0.2979 0.5483 0.049 Uiso 1 1 calc R . . . .
C36A C 0.4021(9) -0.3000(9) 0.4278(3) 0.046(3) Uani 1 1 d . . . . .
H36A H 0.4633 -0.3413 0.4351 0.055 Uiso 1 1 calc R . . . .
C36B C 0.2272(10) 0.3831(9) -0.1021(3) 0.045(3) Uani 1 1 d . . . . .
H36B H 0.2846 0.4099 -0.1163 0.054 Uiso 1 1 calc R . . . .
C36C C 0.0987(10) 0.4358(8) 0.5769(3) 0.045(2) Uani 1 1 d . . . . .
H36C H 0.0358 0.4763 0.5719 0.054 Uiso 1 1 calc R . . . .
C37A C 0.2124(9) -0.1288(9) 0.4850(3) 0.040(2) Uani 1 1 d . . . . .
C37B C 0.1458(9) 0.1323(8) -0.0548(3) 0.039(2) Uani 1 1 d . . . . .
C37C C 0.1761(9) 0.1571(8) 0.5567(3) 0.039(2) Uani 1 1 d . . . . .
O38A O 0.1212(6) -0.0891(6) 0.4737(2) 0.0441(17) Uani 1 1 d . . . . .
O38B O 0.1002(7) 0.1146(6) -0.0233(2) 0.0461(18) Uani 1 1 d . . . . .
O38C O 0.1113(7) 0.1269(6) 0.5249(2) 0.0472(18) Uani 1 1 d . . . . .
O39A O 0.2630(6) -0.1240(6) 0.5218(2) 0.0444(18) Uani 1 1 d . . . . .
O39B O 0.2000(7) 0.0667(6) -0.0751(2) 0.0479(18) Uani 1 1 d . . . . .
O39C O 0.2398(6) 0.0974(6) 0.5789(2) 0.0443(17) Uani 1 1 d . . . . .
C41A C 0.3975(10) -0.2811(9) 0.1231(3) 0.045(3) Uani 1 1 d . . . . .
C41B C 0.6080(9) 0.8673(9) -0.1228(3) 0.042(2) Uani 1 1 d . . . . .
C41C C 0.6805(9) 0.9118(9) 0.6236(3) 0.041(2) Uani 1 1 d . . . . .
C42A C 0.4329(10) -0.2778(9) 0.0841(3) 0.047(3) Uani 1 1 d . . . . .
H42A H 0.4988 -0.3110 0.0797 0.056 Uiso 1 1 calc R . . . .
C42B C 0.6649(9) 0.9030(9) -0.1546(3) 0.042(2) Uani 1 1 d . . . . .
H42B H 0.6260 0.9217 -0.1808 0.050 Uiso 1 1 calc R . . . .
C42C C 0.7101(9) 0.8793(9) 0.5835(3) 0.045(3) Uani 1 1 d . . . . .
H42C H 0.6551 0.8516 0.5613 0.054 Uiso 1 1 calc R . . . .
C43A C 0.3788(9) -0.2293(10) 0.0510(3) 0.045(3) Uani 1 1 d . . . . .
H43A H 0.4067 -0.2301 0.0243 0.054 Uiso 1 1 calc R . . . .
C43B C 0.7806(9) 0.9110(9) -0.1478(3) 0.043(2) Uani 1 1 d . . . . .
H43B H 0.8203 0.9300 -0.1702 0.052 Uiso 1 1 calc R . . . .
C43C C 0.8192(9) 0.8872(9) 0.5759(3) 0.044(3) Uani 1 1 d . . . . .
H43C H 0.8386 0.8630 0.5488 0.053 Uiso 1 1 calc R . . . .
C44A C 0.2826(8) -0.1787(9) 0.0565(3) 0.041(2) Uani 1 1 d . . . . .
C44B C 0.8363(9) 0.8914(8) -0.1087(3) 0.037(2) Uani 1 1 d . . . . .
C44C C 0.8993(9) 0.9301(8) 0.6077(3) 0.039(2) Uani 1 1 d . . . . .
C45A C 0.2434(10) -0.1822(10) 0.0951(3) 0.049(3) Uani 1 1 d . . . . .
H45A H 0.1772 -0.1489 0.0992 0.059 Uiso 1 1 calc R . . . .
C45B C 0.7751(10) 0.8551(9) -0.0766(3) 0.046(3) Uani 1 1 d . . . . .
H45B H 0.8128 0.8389 -0.0498 0.055 Uiso 1 1 calc R . . . .
C45C C 0.8728(9) 0.9618(9) 0.6478(3) 0.043(2) Uani 1 1 d . . . . .
H45C H 0.9288 0.9884 0.6699 0.052 Uiso 1 1 calc R . . . .
C46A C 0.2974(10) -0.2327(10) 0.1283(3) 0.049(3) Uani 1 1 d . . . . .
H46A H 0.2677 -0.2350 0.1545 0.059 Uiso 1 1 calc R . . . .
C46B C 0.6648(9) 0.8437(9) -0.0839(3) 0.043(2) Uani 1 1 d . . . . .
H46B H 0.6254 0.8192 -0.0623 0.051 Uiso 1 1 calc R . . . .
C46C C 0.7630(9) 0.9545(9) 0.6554(3) 0.043(2) Uani 1 1 d . . . . .
H46C H 0.7443 0.9787 0.6826 0.052 Uiso 1 1 calc R . . . .
C47A C 0.2204(9) -0.1253(8) 0.0200(3) 0.039(2) Uani 1 1 d . . . . .
C47B C 0.9583(9) 0.9041(7) -0.0995(3) 0.037(2) Uani 1 1 d . . . . .
C47C C 1.0173(10) 0.9395(8) 0.5992(3) 0.041(2) Uani 1 1 d . . . . .
O48A O 0.2561(6) -0.1313(6) -0.0153(2) 0.0434(17) Uani 1 1 d . . . . .
O48B O 1.0148(6) 0.9175(6) -0.1291(2) 0.0440(17) Uani 1 1 d . . . . .
O48C O 1.0365(6) 0.9234(5) 0.5606(2) 0.0391(16) Uani 1 1 d . . . . .
O49A O 0.1346(6) -0.0817(6) 0.0283(2) 0.0453(18) Uani 1 1 d . . . . .
O49B O 1.0045(6) 0.9036(6) -0.0604(2) 0.0396(16) Uani 1 1 d . . . . .
O49C O 1.0914(6) 0.9613(6) 0.6292(2) 0.0418(17) Uani 1 1 d . . . . .
C61 C 1.1454(11) 1.2033(10) 0.7111(4) 0.052(3) Uani 1 1 d . . . . .
C62 C 1.2069(12) 1.1111(11) 0.7086(4) 0.060(4) Uani 1 1 d . . . . .
H62 H 1.2112 1.0738 0.6819 0.072 Uiso 1 1 calc R . . . .
C63 C 1.2582(11) 1.0792(10) 0.7451(4) 0.051(3) Uani 1 1 d . . . . .
H63 H 1.2970 1.0169 0.7428 0.061 Uiso 1 1 calc R . . . .
C64 C 1.2608(10) 1.1267(10) 0.7856(4) 0.051(3) Uani 1 1 d . . . . .
C65 C 1.1983(10) 1.2179(10) 0.7875(4) 0.051(3) Uani 1 1 d . . . . .
H65 H 1.1950 1.2559 0.8141 0.061 Uiso 1 1 calc R . . . .
C66 C 1.1429(11) 1.2507(11) 0.7504(4) 0.056(3) Uani 1 1 d . . . . .
H66 H 1.1002 1.3105 0.7526 0.067 Uiso 1 1 calc R . . . .
C67 C 1.0820(12) 1.2380(12) 0.6708(4) 0.062(3) Uani 1 1 d . . . . .
H67A H 1.0031 1.2329 0.6730 0.093 Uiso 1 1 calc GR . . . .
H67B H 1.0977 1.1932 0.6462 0.093 Uiso 1 1 calc GR . . . .
H67C H 1.1041 1.3104 0.6672 0.093 Uiso 1 1 calc GR . . . .
C68 C 1.3180(12) 1.0900(11) 0.8257(4) 0.060(3) Uani 1 1 d . . . . .
H68A H 1.3559 1.0263 0.8190 0.090 Uiso 1 1 calc GR . . . .
H68B H 1.2642 1.0753 0.8451 0.090 Uiso 1 1 calc GR . . . .
H68C H 1.3718 1.1441 0.8394 0.090 Uiso 1 1 calc GR . . . .
C71 C -0.0027(10) 0.8345(12) -0.2523(4) 0.057(3) Uani 1 1 d . . . . .
C72 C -0.0383(12) 0.7570(12) -0.2293(4) 0.062(3) Uani 1 1 d . . . . .
H72 H -0.0622 0.7738 -0.2023 0.074 Uiso 1 1 calc R . . . .
C73 C -0.0396(13) 0.6536(12) -0.2454(4) 0.065(4) Uani 1 1 d . . . . .
H73 H -0.0643 0.6010 -0.2288 0.078 Uiso 1 1 calc R . . . .
C74 C -0.0069(11) 0.6241(11) -0.2839(5) 0.063(3) Uani 1 1 d . . . . .
C75 C 0.0294(12) 0.7045(12) -0.3076(4) 0.064(4) Uani 1 1 d . . . . .
H75 H 0.0525 0.6882 -0.3347 0.077 Uiso 1 1 calc R . . . .
C76 C 0.0315(13) 0.8059(11) -0.2914(4) 0.063(3) Uani 1 1 d . . . . .
H76 H 0.0574 0.8588 -0.3076 0.075 Uiso 1 1 calc R . . . .
C77 C -0.0029(13) 0.9482(12) -0.2368(4) 0.068(4) Uani 1 1 d . . . . .
H77A H -0.0776 0.9730 -0.2426 0.102 Uiso 1 1 calc GR . . . .
H77B H 0.0469 0.9890 -0.2517 0.102 Uiso 1 1 calc GR . . . .
H77C H 0.0216 0.9563 -0.2059 0.102 Uiso 1 1 calc GR . . . .
C78 C -0.0071(15) 0.5158(13) -0.3011(6) 0.087(5) Uani 1 1 d . . . . .
H78A H 0.0679 0.4912 -0.2968 0.130 Uiso 1 1 calc GR . . . .
H78B H -0.0342 0.5109 -0.3318 0.130 Uiso 1 1 calc GR . . . .
H78C H -0.0550 0.4725 -0.2863 0.130 Uiso 1 1 calc GR . . . .
C81 C 0.2022(14) -0.5091(16) 0.1831(5) 0.082(5) Uani 1 1 d . . . . .
C82 C 0.1155(14) -0.4494(15) 0.1668(5) 0.077(5) Uani 1 1 d . . . . .
H82 H 0.0692 -0.4763 0.1417 0.092 Uiso 1 1 calc R . . . .
C83 C 0.0938(13) -0.3530(14) 0.1855(5) 0.071(4) Uani 1 1 d . . . . .
H83 H 0.0350 -0.3147 0.1729 0.086 Uiso 1 1 calc R . . . .
C84 C 0.1586(12) -0.3127(12) 0.2228(5) 0.065(4) Uani 1 1 d . . . . .
C85 C 0.2472(11) -0.3692(11) 0.2397(4) 0.058(3) Uani 1 1 d . . . . .
H85 H 0.2931 -0.3422 0.2648 0.070 Uiso 1 1 calc R . . . .
C86 C 0.2685(12) -0.4656(12) 0.2195(4) 0.065(4) Uani 1 1 d . . . . .
H86 H 0.3299 -0.5022 0.2311 0.078 Uiso 1 1 calc R . . . .
C87 C 0.2235(16) -0.6073(15) 0.1605(5) 0.090(5) Uani 1 1 d . . . . .
H87A H 0.2871 -0.6383 0.1761 0.135 Uiso 1 1 calc GR . . . .
H87B H 0.2389 -0.5945 0.1316 0.135 Uiso 1 1 calc GR . . . .
H87C H 0.1590 -0.6552 0.1587 0.135 Uiso 1 1 calc GR . . . .
C88 C 0.1441(13) -0.2076(13) 0.2428(6) 0.086(5) Uani 1 1 d . . . . .
H88A H 0.1484 -0.2105 0.2739 0.128 Uiso 1 1 calc GR . . . .
H88B H 0.0721 -0.1832 0.2314 0.128 Uiso 1 1 calc GR . . . .
H88C H 0.2021 -0.1593 0.2363 0.128 Uiso 1 1 calc GR . . . .
C96 C 0.4058(12) -0.4496(13) -0.0116(4) 0.066(4) Uani 1 1 d . . . . .
H96 H 0.3398 -0.4158 -0.0200 0.080 Uiso 1 1 calc R . . . .
C91 C 0.4002(11) -0.5386(12) 0.0103(4) 0.057(3) Uani 1 1 d . . . . .
C92 C 0.4971(14) -0.5918(14) 0.0216(4) 0.074(4) Uani 1 1 d . . . . .
H92 H 0.4952 -0.6545 0.0358 0.089 Uiso 1 1 calc R . . . .
C103 C 0.5947(19) -0.4436(17) 0.5155(6) 0.044(5) Uiso 0.5 1 d . . . . .
H103 H 0.6619 -0.4060 0.5260 0.053 Uiso 0.5 1 calc R . . . .
C102 C 0.5890(17) -0.5193(15) 0.4827(6) 0.037(4) Uiso 0.5 1 d . . . . .
H102 H 0.6541 -0.5318 0.4702 0.044 Uiso 0.5 1 calc R . . . .
C101 C 0.5000(18) -0.5762(17) 0.4672(6) 0.040(4) Uiso 0.5 1 d . . . . .
C107 C 0.533(2) -0.6549(19) 0.4304(7) 0.049(5) Uiso 0.5 1 d . . . . .
H10A H 0.5560 -0.6155 0.4075 0.073 Uiso 0.5 1 calc GR . . . .
H10B H 0.4688 -0.7010 0.4190 0.073 Uiso 0.5 1 calc GR . . . .
H10C H 0.5929 -0.6966 0.4422 0.073 Uiso 0.5 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 O38B 2.117(8) 2 ?
Mn1 O38B 2.117(8) . ?
Mn1 O49A 2.123(7) 2 ?
Mn1 O49A 2.123(7) . ?
Mn1 O49B 2.211(6) 1_445 ?
Mn1 O49B 2.211(6) 2_665 ?
C1A N11A 1.452(14) . ?
C1A N21A 1.440(13) . ?
C1B N11B 1.417(14) . ?
C1B N21B 1.452(14) . ?
C1 N11C 1.462(13) . ?
C1 N21C 1.455(14) . ?
Mn2 N12B 2.323(9) 1_545 ?
Mn2 N22B 2.236(9) 1_545 ?
Mn2 O39B 2.100(8) . ?
Mn2 O48A 2.093(7) . ?
Mn2 O48B 2.451(7) 1_445 ?
Mn2 O49B 2.174(7) 1_445 ?
Mn3 O38A 2.128(7) . ?
Mn3 O38A 2.128(7) 2_556 ?
Mn3 O38C 2.129(8) 2_556 ?
Mn3 O38C 2.129(8) . ?
Mn3 O48C 2.217(7) 2_666 ?
Mn3 O48C 2.217(7) 1_445 ?
Mn4 N12C 2.340(9) 1_545 ?
Mn4 N22C 2.228(9) 1_545 ?
Mn4 O39A 2.061(7) . ?
Mn4 O39C 2.095(8) . ?
Mn4 C47C 2.601(12) 1_445 ?
Mn4 O48C 2.196(8) 1_445 ?
Mn4 O49C 2.364(7) 1_445 ?
C97 C91 1.51(2) . ?
N11A N12A 1.348(14) . ?
N11A C15A 1.374(13) . ?
N11B N12B 1.390(11) . ?
N11B C15B 1.372(15) . ?
N11C N12C 1.339(11) . ?
N11C C15 1.350(14) . ?
N12A C13A 1.359(14) . ?
N12B Mn2 2.323(9) 1_565 ?
N12B C13B 1.316(14) . ?
N12C Mn4 2.340(9) 1_565 ?
N12C C13 1.313(14) . ?
C13A C14A 1.423(16) . ?
C13A C16A 1.466(19) . ?
C13B C14B 1.439(14) . ?
C13B C16B 1.482(14) . ?
C13 C14 1.429(15) . ?
C13 C16 1.480(15) . ?
C14A C15A 1.380(17) . ?
C14A C31A 1.497(14) . ?
C14B C15B 1.361(15) . ?
C14B C31B 1.474(15) . ?
C14 C15 1.358(14) . ?
C14 C31C 1.510(14) . ?
C15A C17A 1.472(18) . ?
C15B C17B 1.484(14) . ?
C15 C17 1.517(14) . ?
N21A N22A 1.369(12) . ?
N21A C25A 1.360(14) . ?
N21B N22B 1.353(11) . ?
N21B C25B 1.355(13) . ?
N21C N22C 1.383(12) . ?
N21C C25 1.337(14) . ?
N22A C23A 1.323(13) . ?
N22B Mn2 2.236(9) 1_565 ?
N22B C23B 1.317(14) . ?
N22C Mn4 2.228(8) 1_565 ?
N22C C23 1.293(14) . ?
C23A C24A 1.417(17) . ?
C23A C26A 1.474(15) . ?
C23B C24B 1.423(14) . ?
C23B C26B 1.491(15) . ?
C23 C24 1.443(14) . ?
C23 C26 1.493(16) . ?
C24A C25A 1.377(15) . ?
C24A C41A 1.455(15) . ?
C24B C25B 1.396(15) . ?
C24B C41B 1.486(16) . ?
C24 C25 1.395(15) . ?
C24 C41C 1.452(15) . ?
C25A C27A 1.485(15) . ?
C25B C27B 1.494(13) . ?
C25 C27 1.506(15) . ?
C31A C32A 1.342(17) . ?
C31A C36A 1.364(15) . ?
C31B C32B 1.408(15) . ?
C31B C36B 1.388(15) . ?
C31C C32C 1.398(16) . ?
C31C C36C 1.362(16) . ?
C32A C33A 1.408(16) . ?
C32B C33B 1.370(15) . ?
C32C C33C 1.390(15) . ?
C33A C34A 1.353(16) . ?
C33B C34B 1.420(14) . ?
C33C C34C 1.381(16) . ?
C34A C35A 1.382(17) . ?
C34A C37A 1.525(14) . ?
C34B C35B 1.383(15) . ?
C34B C37B 1.506(15) . ?
C34C C35C 1.377(16) . ?
C34C C37C 1.501(15) . ?
C35A C36A 1.388(15) . ?
C35B C36B 1.394(16) . ?
C35C C36C 1.404(15) . ?
C37A O38A 1.267(13) . ?
C37A O39A 1.241(12) . ?
C37B O38B 1.234(12) . ?
C37B O39B 1.282(12) . ?
C37C O38C 1.230(13) . ?
C37C O39C 1.291(13) . ?
C41A C42A 1.360(15) . ?
C41A C46A 1.421(17) . ?
C41B C42B 1.390(15) . ?
C41B C46B 1.390(15) . ?
C41C C42C 1.401(14) . ?
C41C C46C 1.400(16) . ?
C42A C43A 1.365(15) . ?
C42B C43B 1.408(16) . ?
C42C C43C 1.393(16) . ?
C43A C44A 1.394(15) . ?
C43B C44B 1.377(15) . ?
C43C C44C 1.382(15) . ?
C44A C45A 1.372(15) . ?
C44A C47A 1.517(14) . ?
C44B C45B 1.429(16) . ?
C44B C47B 1.490(15) . ?
C44C C45C 1.385(14) . ?
C44C C47C 1.510(16) . ?
C45A C46A 1.380(16) . ?
C45B C46B 1.345(16) . ?
C45C C46C 1.402(16) . ?
C47A O48A 1.249(12) . ?
C47A O49A 1.259(13) . ?
C47B O48B 1.252(12) . ?
C47B O49B 1.289(12) . ?
C47C Mn4 2.602(12) 1_665 ?
C47C O48C 1.273(12) . ?
C47C O49C 1.236(13) . ?
O48B Mn2 2.451(7) 1_665 ?
O48C Mn3 2.217(7) 1_665 ?
O48C Mn4 2.196(8) 1_665 ?
O49B Mn1 2.211(6) 1_665 ?
O49B Mn2 2.174(7) 1_665 ?
O49C Mn4 2.364(7) 1_665 ?
C61 C62 1.43(2) . ?
C61 C66 1.349(17) . ?
C61 C67 1.506(18) . ?
C62 C63 1.339(18) . ?
C63 C64 1.375(16) . ?
C64 C65 1.427(18) . ?
C64 C68 1.480(18) . ?
C65 C66 1.377(18) . ?
C71 C72 1.37(2) . ?
C71 C76 1.385(17) . ?
C71 C77 1.51(2) . ?
C72 C73 1.39(2) . ?
C73 C74 1.36(2) . ?
C74 C75 1.41(2) . ?
C74 C78 1.46(2) . ?
C75 C76 1.37(2) . ?
C81 C82 1.40(3) . ?
C81 C86 1.39(2) . ?
C81 C87 1.46(2) . ?
C82 C83 1.39(2) . ?
C83 C84 1.39(2) . ?
C84 C85 1.40(2) . ?
C84 C88 1.48(2) . ?
C85 C86 1.40(2) . ?
C96 C91 1.38(2) . ?
C96 C92 1.37(2) 2_645 ?
C91 C92 1.41(2) . ?
C92 C96 1.37(2) 2_645 ?
C103 C102 1.37(3) . ?
C103 C101 1.37(3) 2_646 ?
C102 C101 1.31(3) . ?
C101 C103 1.37(3) 2_646 ?
C101 C107 1.59(3) . ?

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
O38B Mn1 O38B 180.0(3) 2 . ?
O38B Mn1 O49A 94.4(3) . . ?
O38B Mn1 O49A 85.6(3) 2 . ?
O38B Mn1 O49A 85.6(3) . 2 ?
O38B Mn1 O49A 94.4(3) 2 2 ?
O38B Mn1 O49B 91.6(3) . 2_665 ?
O38B Mn1 O49B 91.6(3) 2 1_445 ?
O38B Mn1 O49B 88.4(3) . 1_445 ?
O38B Mn1 O49B 88.4(3) 2 2_665 ?
O49A Mn1 O49A 180.0 2 . ?
O49A Mn1 O49B 88.8(3) 2 2_665 ?
O49A Mn1 O49B 91.2(3) 2 1_445 ?
O49A Mn1 O49B 91.2(3) . 2_665 ?
O49A Mn1 O49B 88.8(3) . 1_445 ?
O49B Mn1 O49B 180.0(5) 2_665 1_445 ?
N21A C1A N11A 114.6(10) . . ?
N11B C1B N21B 111.4(9) . . ?
N21C C1 N11C 111.1(8) . . ?
N12B Mn2 O48B 78.7(3) 1_545 1_445 ?
N22B Mn2 N12B 80.3(3) 1_545 1_545 ?
N22B Mn2 O48B 104.0(3) 1_545 1_445 ?
O39B Mn2 N12B 159.5(3) . 1_545 ?
O39B Mn2 N22B 88.3(3) . 1_545 ?
O39B Mn2 O48B 87.7(3) . 1_445 ?
O39B Mn2 O49B 98.3(3) . 1_445 ?
O48A Mn2 N12B 93.8(3) . 1_545 ?
O48A Mn2 N22B 96.7(3) . 1_545 ?
O48A Mn2 O39B 104.5(3) . . ?
O48A Mn2 O48B 156.3(3) . 1_445 ?
O48A Mn2 O49B 100.9(3) . 1_445 ?
O49B Mn2 N12B 87.1(3) 1_445 1_545 ?
O49B Mn2 N22B 158.9(3) 1_445 1_545 ?
O49B Mn2 O48B 56.6(2) 1_445 1_445 ?
O38A Mn3 O38A 180.0(3) . 2_556 ?
O38A Mn3 O38C 94.7(3) . . ?
O38A Mn3 O38C 94.7(3) 2_556 2_556 ?
O38A Mn3 O38C 85.3(3) . 2_556 ?
O38A Mn3 O38C 85.3(3) 2_556 . ?
O38A Mn3 O48C 90.6(3) . 2_666 ?
O38A Mn3 O48C 89.4(3) . 1_445 ?
O38A Mn3 O48C 90.6(3) 2_556 1_445 ?
O38A Mn3 O48C 89.4(3) 2_556 2_666 ?
O38C Mn3 O38C 180.0 2_556 . ?
O38C Mn3 O48C 90.2(3) . 1_445 ?
O38C Mn3 O48C 89.8(3) 2_556 1_445 ?
O38C Mn3 O48C 89.8(3) . 2_666 ?
O38C Mn3 O48C 90.2(3) 2_556 2_666 ?
O48C Mn3 O48C 180.0 2_666 1_445 ?
N12C Mn4 C47C 82.5(3) 1_545 1_445 ?
N12C Mn4 O49C 80.2(3) 1_545 1_445 ?
N22C Mn4 N12C 79.6(3) 1_545 1_545 ?
N22C Mn4 C47C 133.9(3) 1_545 1_445 ?
N22C Mn4 O49C 106.3(3) 1_545 1_445 ?
O39A Mn4 N12C 90.7(3) . 1_545 ?
O39A Mn4 N22C 95.0(3) . 1_545 ?
O39A Mn4 O39C 105.4(3) . . ?
O39A Mn4 C47C 127.5(3) . 1_445 ?
O39A Mn4 O48C 99.1(3) . 1_445 ?
O39A Mn4 O49C 154.7(3) . 1_445 ?
O39C Mn4 N12C 160.6(3) . 1_545 ?
O39C Mn4 N22C 88.1(3) . 1_545 ?
O39C Mn4 C47C 95.7(3) . 1_445 ?
O39C Mn4 O48C 98.9(3) . 1_445 ?
O39C Mn4 O49C 89.1(3) . 1_445 ?
O48C Mn4 N12C 89.0(3) 1_445 1_545 ?
O48C Mn4 N22C 161.9(3) 1_445 1_545 ?
O48C Mn4 C47C 29.2(3) 1_445 1_445 ?
O48C Mn4 O49C 57.5(2) 1_445 1_445 ?
O49C Mn4 C47C 28.3(3) 1_445 1_445 ?
N12A N11A C1A 118.5(8) . . ?
N12A N11A C15A 113.9(9) . . ?
C15A N11A C1A 127.6(10) . . ?
N12B N11B C1B 117.4(9) . . ?
C15B N11B C1B 132.0(9) . . ?
C15B N11B N12B 110.2(8) . . ?
N12C N11C C1 118.3(9) . . ?
N12C N11C C15 111.5(8) . . ?
C15 N11C C1 130.0(8) . . ?
N11A N12A C13A 104.4(9) . . ?
N11B N12B Mn2 120.2(6) . 1_565 ?
C13B N12B Mn2 131.4(7) . 1_565 ?
C13B N12B N11B 105.9(8) . . ?
N11C N12C Mn4 120.8(7) . 1_565 ?
C13 N12C Mn4 131.0(7) . 1_565 ?
C13 N12C N11C 107.3(9) . . ?
N12A C13A C14A 110.1(11) . . ?
N12A C13A C16A 120.6(11) . . ?
C14A C13A C16A 129.2(10) . . ?
N12B C13B C14B 110.6(9) . . ?
N12B C13B C16B 120.7(9) . . ?
C14B C13B C16B 128.6(9) . . ?
N12C C13 C14 108.6(9) . . ?
N12C C13 C16 121.7(10) . . ?
C14 C13 C16 129.6(9) . . ?
C13A C14A C31A 128.0(11) . . ?
C15A C14A C13A 106.4(9) . . ?
C15A C14A C31A 125.5(11) . . ?
C13B C14B C31B 128.2(9) . . ?
C15B C14B C13B 105.3(9) . . ?
C15B C14B C31B 126.5(10) . . ?
C13 C14 C31C 126.7(9) . . ?
C15 C14 C13 106.0(9) . . ?
C15 C14 C31C 127.2(10) . . ?
N11A C15A C14A 105.0(10) . . ?
N11A C15A C17A 125.8(11) . . ?
C14A C15A C17A 129.0(10) . . ?
N11B C15B C17B 121.5(10) . . ?
C14B C15B N11B 107.7(9) . . ?
C14B C15B C17B 130.8(11) . . ?
N11C C15 C14 106.5(9) . . ?
N11C C15 C17 122.7(9) . . ?
C14 C15 C17 130.7(10) . . ?
N22A N21A C1A 118.4(8) . . ?
C25A N21A C1A 129.2(9) . . ?
C25A N21A N22A 112.1(8) . . ?
N22B N21B C1B 116.8(8) . . ?
N22B N21B C25B 112.0(8) . . ?
C25B N21B C1B 130.6(9) . . ?
N22C N21C C1 115.2(8) . . ?
C25 N21C C1 132.1(9) . . ?
C25 N21C N22C 111.5(8) . . ?
C23A N22A N21A 104.2(9) . . ?
N21B N22B Mn2 123.9(7) . 1_565 ?
C23B N22B Mn2 127.8(7) . 1_565 ?
C23B N22B N21B 106.5(8) . . ?
N21C N22C Mn4 124.6(6) . 1_565 ?
C23 N22C Mn4 126.9(7) . 1_565 ?
C23 N22C N21C 105.8(8) . . ?
N22A C23A C24A 112.5(9) . . ?
N22A C23A C26A 119.7(10) . . ?
C24A C23A C26A 127.7(10) . . ?
N22B C23B C24B 110.5(9) . . ?
N22B C23B C26B 122.5(10) . . ?
C24B C23B C26B 127.0(11) . . ?
N22C C23 C24 111.8(10) . . ?
N22C C23 C26 122.1(10) . . ?
C24 C23 C26 126.1(10) . . ?
C23A C24A C41A 128.2(10) . . ?
C25A C24A C23A 104.2(9) . . ?
C25A C24A C41A 127.5(11) . . ?
C23B C24B C41B 125.3(10) . . ?
C25B C24B C23B 104.9(10) . . ?
C25B C24B C41B 129.8(9) . . ?
C23 C24 C41C 127.0(9) . . ?
C25 C24 C23 103.3(9) . . ?
C25 C24 C41C 129.7(9) . . ?
N21A C25A C24A 107.0(9) . . ?
N21A C25A C27A 122.6(9) . . ?
C24A C25A C27A 130.4(10) . . ?
N21B C25B C24B 106.2(8) . . ?
N21B C25B C27B 124.8(9) . . ?
C24B C25B C27B 129.0(10) . . ?
N21C C25 C24 107.6(9) . . ?
N21C C25 C27 123.1(10) . . ?
C24 C25 C27 129.3(10) . . ?
C32A C31A C14A 119.3(10) . . ?
C32A C31A C36A 119.7(10) . . ?
C36A C31A C14A 120.9(10) . . ?
C32B C31B C14B 122.1(9) . . ?
C36B C31B C14B 118.6(10) . . ?
C36B C31B C32B 119.3(10) . . ?
C32C C31C C14 117.3(10) . . ?
C36C C31C C14 121.6(10) . . ?
C36C C31C C32C 120.9(10) . . ?
C31A C32A C33A 121.5(11) . . ?
C33B C32B C31B 121.3(10) . . ?
C33C C32C C31C 118.6(10) . . ?
C34A C33A C32A 119.1(11) . . ?
C32B C33B C34B 118.9(10) . . ?
C34C C33C C32C 120.6(11) . . ?
C33A C34A C35A 119.3(10) . . ?
C33A C34A C37A 121.0(10) . . ?
C35A C34A C37A 119.6(10) . . ?
C33B C34B C37B 117.8(9) . . ?
C35B C34B C33B 120.1(10) . . ?
C35B C34B C37B 122.0(9) . . ?
C33C C34C C37C 120.5(10) . . ?
C35C C34C C33C 120.3(10) . . ?
C35C C34C C37C 119.2(10) . . ?
C34A C35A C36A 120.7(10) . . ?
C34B C35B C36B 120.2(10) . . ?
C34C C35C C36C 119.5(10) . . ?
C31A C36A C35A 119.6(11) . . ?
C31B C36B C35B 120.1(10) . . ?
C31C C36C C35C 120.0(10) . . ?
O38A C37A C34A 115.7(9) . . ?
O39A C37A C34A 118.1(10) . . ?
O39A C37A O38A 126.2(9) . . ?
O38B C37B C34B 117.9(9) . . ?
O38B C37B O39B 125.3(10) . . ?
O39B C37B C34B 116.6(9) . . ?
O38C C37C C34C 118.6(10) . . ?
O38C C37C O39C 124.6(10) . . ?
O39C C37C C34C 116.8(9) . . ?
C37A O38A Mn3 140.4(6) . . ?
C37B O38B Mn1 141.4(7) . . ?
C37C O38C Mn3 141.6(7) . . ?
C37A O39A Mn4 129.6(7) . . ?
C37B O39B Mn2 122.5(7) . . ?
C37C O39C Mn4 124.7(7) . . ?
C42A C41A C24A 124.8(11) . . ?
C42A C41A C46A 116.7(10) . . ?
C46A C41A C24A 118.4(10) . . ?
C42B C41B C24B 122.0(10) . . ?
C42B C41B C46B 120.2(10) . . ?
C46B C41B C24B 117.8(9) . . ?
C42C C41C C24 119.5(10) . . ?
C46C C41C C24 121.9(9) . . ?
C46C C41C C42C 118.4(10) . . ?
C41A C42A C43A 123.6(11) . . ?
C41B C42B C43B 119.5(10) . . ?
C43C C42C C41C 120.9(10) . . ?
C42A C43A C44A 119.7(10) . . ?
C44B C43B C42B 120.0(9) . . ?
C44C C43C C42C 119.9(10) . . ?
C43A C44A C47A 120.7(9) . . ?
C45A C44A C43A 118.2(10) . . ?
C45A C44A C47A 121.0(10) . . ?
C43B C44B C45B 118.8(10) . . ?
C43B C44B C47B 121.6(9) . . ?
C45B C44B C47B 119.5(9) . . ?
C43C C44C C45C 120.6(10) . . ?
C43C C44C C47C 119.7(9) . . ?
C45C C44C C47C 119.6(9) . . ?
C44A C45A C46A 121.8(11) . . ?
C46B C45B C44B 120.7(10) . . ?
C44C C45C C46C 119.5(10) . . ?
C45A C46A C41A 119.8(10) . . ?
C45B C46B C41B 120.6(10) . . ?
C41C C46C C45C 120.7(9) . . ?
O48A C47A C44A 117.9(9) . . ?
O48A C47A O49A 126.3(10) . . ?
O49A C47A C44A 115.7(9) . . ?
O48B C47B C44B 120.4(9) . . ?
O48B C47B O49B 120.7(10) . . ?
O49B C47B C44B 118.9(9) . . ?
C44C C47C Mn4 173.2(7) . 1_665 ?
O48C C47C Mn4 57.4(5) . 1_665 ?
O48C C47C C44C 117.7(9) . . ?
O49C C47C Mn4 65.1(6) . 1_665 ?
O49C C47C C44C 119.9(9) . . ?
O49C C47C O48C 122.4(11) . . ?
C47A O48A Mn2 127.0(7) . . ?
C47B O48B Mn2 85.2(6) . 1_665 ?
Mn4 O48C Mn3 107.1(3) 1_665 1_665 ?
C47C O48C Mn3 136.7(7) . 1_665 ?
C47C O48C Mn4 93.3(6) . 1_665 ?
C47A O49A Mn1 142.3(7) . . ?
Mn2 O49B Mn1 108.2(3) 1_665 1_665 ?
C47B O49B Mn1 136.1(6) . 1_665 ?
C47B O49B Mn2 96.9(6) . 1_665 ?
C47C O49C Mn4 86.6(6) . 1_665 ?
C62 C61 C67 119.1(11) . . ?
C66 C61 C62 117.0(12) . . ?
C66 C61 C67 123.8(13) . . ?
C63 C62 C61 117.9(11) . . ?
C62 C63 C64 127.1(13) . . ?
C63 C64 C65 114.1(11) . . ?
C63 C64 C68 126.3(12) . . ?
C65 C64 C68 119.6(11) . . ?
C66 C65 C64 119.6(11) . . ?
C61 C66 C65 124.2(13) . . ?
C72 C71 C76 117.8(14) . . ?
C72 C71 C77 121.9(12) . . ?
C76 C71 C77 120.3(13) . . ?
C71 C72 C73 119.9(12) . . ?
C74 C73 C72 123.1(13) . . ?
C73 C74 C75 116.6(14) . . ?
C73 C74 C78 123.7(14) . . ?
C75 C74 C78 119.7(14) . . ?
C76 C75 C74 120.1(13) . . ?
C75 C76 C71 122.5(13) . . ?
C82 C81 C87 120.2(15) . . ?
C86 C81 C82 116.1(17) . . ?
C86 C81 C87 123.5(18) . . ?
C83 C82 C81 123.2(14) . . ?
C82 C83 C84 119.7(15) . . ?
C83 C84 C85 118.7(15) . . ?
C83 C84 C88 122.3(15) . . ?
C85 C84 C88 118.7(13) . . ?
C84 C85 C86 120.3(12) . . ?
C81 C86 C85 121.9(15) . . ?
C92 C96 C91 122.6(14) 2_645 . ?
C96 C91 C97 120.2(13) . . ?
C96 C91 C92 119.2(14) . . ?
C92 C91 C97 120.6(15) . . ?
C96 C92 C91 118.1(16) 2_645 . ?
C102 C103 C101 118(2) . 2_646 ?
C101 C102 C103 125(2) . . ?
C103 C101 C107 135(2) 2_646 . ?
C102 C101 C103 118(2) . 2_646 ?
C102 C101 C107 107.1(18) . . ?

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
C1A N11A N12A C13A -178.2(9) . . . . ?
C1A N11A C15A C14A -179.9(10) . . . . ?
C1A N11A C15A C17A -3.6(18) . . . . ?
C1A N21A N22A C23A -174.5(10) . . . . ?
C1A N21A C25A C24A 174.5(11) . . . . ?
C1A N21A C25A C27A -4.4(19) . . . . ?
C1B N11B N12B Mn2 -10.0(12) . . . 1_565 ?
C1B N11B N12B C13B -174.2(9) . . . . ?
C1B N11B C15B C14B 170.2(11) . . . . ?
C1B N11B C15B C17B -11.7(18) . . . . ?
C1B N21B N22B Mn2 6.8(12) . . . 1_565 ?
C1B N21B N22B C23B 172.4(9) . . . . ?
C1B N21B C25B C24B -171.6(10) . . . . ?
C1B N21B C25B C27B 10.2(18) . . . . ?
C1 N11C N12C Mn4 5.6(12) . . . 1_565 ?
C1 N11C N12C C13 176.3(9) . . . . ?
C1 N11C C15 C14 -173.5(10) . . . . ?
C1 N11C C15 C17 9.7(17) . . . . ?
C1 N21C N22C Mn4 -7.8(11) . . . 1_565 ?
C1 N21C N22C C23 -170.2(8) . . . . ?
C1 N21C C25 C24 168.0(10) . . . . ?
C1 N21C C25 C27 -13.4(17) . . . . ?
Mn2 N12B C13B C14B -158.5(7) 1_565 . . . ?
Mn2 N12B C13B C16B 18.8(16) 1_565 . . . ?
Mn2 N22B C23B C24B 165.2(7) 1_565 . . . ?
Mn2 N22B C23B C26B -16.6(16) 1_565 . . . ?
Mn4 N12C C13 C14 166.9(7) 1_565 . . . ?
Mn4 N12C C13 C16 -10.0(17) 1_565 . . . ?
Mn4 N22C C23 C24 -161.5(7) 1_565 . . . ?
Mn4 N22C C23 C26 20.1(15) 1_565 . . . ?
Mn4 C47C O48C Mn3 -119.4(9) 1_665 . . 1_665 ?
C97 C91 C92 C96 -179.5(11) . . . 2_645 ?
N11A C1A N21A N22A -104.5(11) . . . . ?
N11A C1A N21A C25A 80.6(15) . . . . ?
N11A N12A C13A C14A -3.4(12) . . . . ?
N11A N12A C13A C16A 179.7(11) . . . . ?
N11B C1B N21B N22B -70.0(12) . . . . ?
N11B C1B N21B C25B 100.2(12) . . . . ?
N11B N12B C13B C14B 3.2(12) . . . . ?
N11B N12B C13B C16B -179.5(10) . . . . ?
N11C C1 N21C N22C 69.7(11) . . . . ?
N11C C1 N21C C25 -96.8(12) . . . . ?
N11C N12C C13 C14 -2.5(12) . . . . ?
N11C N12C C13 C16 -179.4(10) . . . . ?
N12A N11A C15A C14A -0.8(12) . . . . ?
N12A N11A C15A C17A 175.5(11) . . . . ?
N12A C13A C14A C15A 3.0(13) . . . . ?
N12A C13A C14A C31A -179.2(11) . . . . ?
N12B N11B C15B C14B -1.8(12) . . . . ?
N12B N11B C15B C17B 176.3(9) . . . . ?
N12B C13B C14B C15B -4.3(12) . . . . ?
N12B C13B C14B C31B 176.6(11) . . . . ?
N12C N11C C15 C14 1.4(12) . . . . ?
N12C N11C C15 C17 -175.4(9) . . . . ?
N12C C13 C14 C15 3.4(13) . . . . ?
N12C C13 C14 C31C -174.5(11) . . . . ?
C13A C14A C15A N11A -1.3(12) . . . . ?
C13A C14A C15A C17A -177.5(12) . . . . ?
C13A C14A C31A C32A -100.2(16) . . . . ?
C13A C14A C31A C36A 82.7(16) . . . . ?
C13B C14B C15B N11B 3.6(12) . . . . ?
C13B C14B C15B C17B -174.3(11) . . . . ?
C13B C14B C31B C32B 40.8(16) . . . . ?
C13B C14B C31B C36B -136.4(11) . . . . ?
C13 C14 C15 N11C -2.9(12) . . . . ?
C13 C14 C15 C17 173.6(11) . . . . ?
C13 C14 C31C C32C 131.2(12) . . . . ?
C13 C14 C31C C36C -44.6(17) . . . . ?
C14A C31A C32A C33A -176.4(13) . . . . ?
C14A C31A C36A C35A 174.9(11) . . . . ?
C14B C31B C32B C33B -176.9(10) . . . . ?
C14B C31B C36B C35B 177.9(10) . . . . ?
C14 C31C C32C C33C -175.6(10) . . . . ?
C14 C31C C36C C35C 174.3(10) . . . . ?
C15A N11A N12A C13A 2.6(12) . . . . ?
C15A C14A C31A C32A 77.2(17) . . . . ?
C15A C14A C31A C36A -99.9(14) . . . . ?
C15B N11B N12B Mn2 163.3(7) . . . 1_565 ?
C15B N11B N12B C13B -0.9(12) . . . . ?
C15B C14B C31B C32B -138.0(12) . . . . ?
C15B C14B C31B C36B 44.7(16) . . . . ?
C15 N11C N12C Mn4 -170.0(7) . . . 1_565 ?
C15 N11C N12C C13 0.7(12) . . . . ?
C15 C14 C31C C32C -46.4(17) . . . . ?
C15 C14 C31C C36C 137.9(12) . . . . ?
C16A C13A C14A C15A 179.6(13) . . . . ?
C16A C13A C14A C31A -3(2) . . . . ?
C16B C13B C14B C15B 178.6(11) . . . . ?
C16B C13B C14B C31B -0.4(18) . . . . ?
C16 C13 C14 C15 179.9(12) . . . . ?
C16 C13 C14 C31C 2(2) . . . . ?
N21A C1A N11A N12A 70.9(12) . . . . ?
N21A C1A N11A C15A -110.0(12) . . . . ?
N21A N22A C23A C24A -1.3(12) . . . . ?
N21A N22A C23A C26A -177.9(10) . . . . ?
N21B C1B N11B N12B 70.7(12) . . . . ?
N21B C1B N11B C15B -100.8(13) . . . . ?
N21B N22B C23B C24B 0.3(12) . . . . ?
N21B N22B C23B C26B 178.5(10) . . . . ?
N21C C1 N11C N12C -68.4(12) . . . . ?
N21C C1 N11C C15 106.3(12) . . . . ?
N21C N22C C23 C24 0.2(11) . . . . ?
N21C N22C C23 C26 -178.1(10) . . . . ?
N22A N21A C25A C24A -0.7(13) . . . . ?
N22A N21A C25A C27A -179.5(10) . . . . ?
N22A C23A C24A C25A 0.9(13) . . . . ?
N22A C23A C24A C41A 178.6(11) . . . . ?
N22B N21B C25B C24B -0.9(12) . . . . ?
N22B N21B C25B C27B -179.2(10) . . . . ?
N22B C23B C24B C25B -0.9(13) . . . . ?
N22B C23B C24B C41B -178.5(10) . . . . ?
N22C N21C C25 C24 1.2(11) . . . . ?
N22C N21C C25 C27 179.7(9) . . . . ?
N22C C23 C24 C25 0.4(12) . . . . ?
N22C C23 C24 C41C 177.9(10) . . . . ?
C23A C24A C25A N21A -0.1(13) . . . . ?
C23A C24A C25A C27A 178.6(12) . . . . ?
C23A C24A C41A C42A -47.2(19) . . . . ?
C23A C24A C41A C46A 133.3(12) . . . . ?
C23B C24B C25B N21B 1.1(12) . . . . ?
C23B C24B C25B C27B 179.2(11) . . . . ?
C23B C24B C41B C42B -123.9(12) . . . . ?
C23B C24B C41B C46B 52.3(16) . . . . ?
C23 C24 C25 N21C -0.9(11) . . . . ?
C23 C24 C25 C27 -179.4(11) . . . . ?
C23 C24 C41C C42C -48.8(16) . . . . ?
C23 C24 C41C C46C 125.6(12) . . . . ?
C24A C41A C42A C43A -178.1(12) . . . . ?
C24A C41A C46A C45A 177.1(11) . . . . ?
C24B C41B C42B C43B 178.6(10) . . . . ?
C24B C41B C46B C45B -176.1(10) . . . . ?
C24 C41C C42C C43C 175.9(11) . . . . ?
C24 C41C C46C C45C -176.1(10) . . . . ?
C25A N21A N22A C23A 1.2(12) . . . . ?
C25A C24A C41A C42A 129.9(13) . . . . ?
C25A C24A C41A C46A -49.5(18) . . . . ?
C25B N21B N22B Mn2 -165.3(7) . . . 1_565 ?
C25B N21B N22B C23B 0.4(12) . . . . ?
C25B C24B C41B C42B 59.1(17) . . . . ?
C25B C24B C41B C46B -124.7(13) . . . . ?
C25 N21C N22C Mn4 161.4(7) . . . 1_565 ?
C25 N21C N22C C23 -0.9(11) . . . . ?
C25 C24 C41C C42C 128.1(12) . . . . ?
C25 C24 C41C C46C -57.5(17) . . . . ?
C26A C23A C24A C25A 177.2(11) . . . . ?
C26A C23A C24A C41A -5(2) . . . . ?
C26B C23B C24B C25B -178.9(11) . . . . ?
C26B C23B C24B C41B 3.4(18) . . . . ?
C26 C23 C24 C25 178.7(11) . . . . ?
C26 C23 C24 C41C -3.8(18) . . . . ?
C31A C14A C15A N11A -179.2(10) . . . . ?
C31A C14A C15A C17A 4.6(19) . . . . ?
C31A C32A C33A C34A 2(2) . . . . ?
C31B C14B C15B N11B -177.4(10) . . . . ?
C31B C14B C15B C17B 4.7(19) . . . . ?
C31B C32B C33B C34B 0.7(16) . . . . ?
C31C C14 C15 N11C 175.1(11) . . . . ?
C31C C14 C15 C17 -8(2) . . . . ?
C31C C32C C33C C34C 1.4(16) . . . . ?
C32A C31A C36A C35A -2.2(19) . . . . ?
C32A C33A C34A C35A -4(2) . . . . ?
C32A C33A C34A C37A 176.9(13) . . . . ?
C32B C31B C36B C35B 0.5(16) . . . . ?
C32B C33B C34B C35B -2.6(15) . . . . ?
C32B C33B C34B C37B -179.8(9) . . . . ?
C32C C31C C36C C35C -1.3(16) . . . . ?
C32C C33C C34C C35C -1.8(16) . . . . ?
C32C C33C C34C C37C 179.8(10) . . . . ?
C33A C34A C35A C36A 2.1(19) . . . . ?
C33A C34A C37A O38A 9.5(17) . . . . ?
C33A C34A C37A O39A -170.7(12) . . . . ?
C33B C34B C35B C36B 3.5(16) . . . . ?
C33B C34B C37B O38B -29.2(14) . . . . ?
C33B C34B C37B O39B 156.1(10) . . . . ?
C33C C34C C35C C36C 0.6(16) . . . . ?
C33C C34C C37C O38C -151.9(10) . . . . ?
C33C C34C C37C O39C 27.4(14) . . . . ?
C34A C35A C36A C31A 0.8(18) . . . . ?
C34A C37A O38A Mn3 179.8(8) . . . . ?
C34A C37A O39A Mn4 -173.4(7) . . . . ?
C34B C35B C36B C31B -2.4(16) . . . . ?
C34B C37B O38B Mn1 141.7(9) . . . . ?
C34B C37B O39B Mn2 -161.9(7) . . . . ?
C34C C35C C36C C31C 1.0(16) . . . . ?
C34C C37C O38C Mn3 -142.6(9) . . . . ?
C34C C37C O39C Mn4 160.8(7) . . . . ?
C35A C34A C37A O38A -170.0(11) . . . . ?
C35A C34A C37A O39A 9.8(17) . . . . ?
C35B C34B C37B O38B 153.7(10) . . . . ?
C35B C34B C37B O39B -21.0(15) . . . . ?
C35C C34C C37C O38C 29.7(15) . . . . ?
C35C C34C C37C O39C -151.0(10) . . . . ?
C36A C31A C32A C33A 1(2) . . . . ?
C36B C31B C32B C33B 0.3(16) . . . . ?
C36C C31C C32C C33C 0.2(16) . . . . ?
C37A C34A C35A C36A -178.4(11) . . . . ?
C37B C34B C35B C36B -179.5(9) . . . . ?
C37C C34C C35C C36C 179.0(9) . . . . ?
O38A C37A O39A Mn4 6.4(17) . . . . ?
O38B C37B O39B Mn2 23.9(15) . . . . ?
O38C C37C O39C Mn4 -19.9(15) . . . . ?
O39A C37A O38A Mn3 0(2) . . . . ?
O39B C37B O38B Mn1 -44.1(19) . . . . ?
O39C C37C O38C Mn3 38.2(18) . . . . ?
C41A C24A C25A N21A -177.8(11) . . . . ?
C41A C24A C25A C27A 1(2) . . . . ?
C41A C42A C43A C44A 0.8(19) . . . . ?
C41B C24B C25B N21B 178.6(11) . . . . ?
C41B C24B C25B C27B -3(2) . . . . ?
C41B C42B C43B C44B -5.0(16) . . . . ?
C41C C24 C25 N21C -178.3(10) . . . . ?
C41C C24 C25 C27 3.2(19) . . . . ?
C41C C42C C43C C44C -1.8(18) . . . . ?
C42A C41A C46A C45A -2.3(18) . . . . ?
C42A C43A C44A C45A -2.0(18) . . . . ?
C42A C43A C44A C47A -179.3(11) . . . . ?
C42B C41B C46B C45B 0.1(17) . . . . ?
C42B C43B C44B C45B 4.8(16) . . . . ?
C42B C43B C44B C47B -177.0(9) . . . . ?
C42C C41C C46C C45C -1.7(17) . . . . ?
C42C C43C C44C C45C 2.6(17) . . . . ?
C42C C43C C44C C47C -179.4(10) . . . . ?
C43A C44A C45A C46A 1.0(19) . . . . ?
C43A C44A C47A O48A 2.3(16) . . . . ?
C43A C44A C47A O49A -179.9(10) . . . . ?
C43B C44B C45B C46B -2.2(16) . . . . ?
C43B C44B C47B O48B -11.1(15) . . . . ?
C43B C44B C47B O49B 167.4(9) . . . . ?
C43C C44C C45C C46C -2.9(16) . . . . ?
C43C C44C C47C O48C 11.5(14) . . . . ?
C43C C44C C47C O49C -167.9(10) . . . . ?
C44A C45A C46A C41A 1.2(19) . . . . ?
C44A C47A O48A Mn2 165.9(7) . . . . ?
C44A C47A O49A Mn1 -176.4(8) . . . . ?
C44B C45B C46B C41B -0.3(17) . . . . ?
C44B C47B O48B Mn2 -174.1(8) . . . 1_665 ?
C44B C47B O49B Mn1 -61.6(12) . . . 1_665 ?
C44B C47B O49B Mn2 173.1(7) . . . 1_665 ?
C44C C45C C46C C41C 2.4(17) . . . . ?
C44C C47C O48C Mn3 66.2(12) . . . 1_665 ?
C44C C47C O48C Mn4 -174.4(8) . . . 1_665 ?
C44C C47C O49C Mn4 174.8(9) . . . 1_665 ?
C45A C44A C47A O48A -174.9(11) . . . . ?
C45A C44A C47A O49A 2.8(16) . . . . ?
C45B C44B C47B O48B 167.1(10) . . . . ?
C45B C44B C47B O49B -14.4(14) . . . . ?
C45C C44C C47C O48C -170.5(9) . . . . ?
C45C C44C C47C O49C 10.1(15) . . . . ?
C46A C41A C42A C43A 1.4(18) . . . . ?
C46B C41B C42B C43B 2.5(16) . . . . ?
C46C C41C C42C C43C 1.3(17) . . . . ?
C47A C44A C45A C46A 178.3(11) . . . . ?
C47B C44B C45B C46B 179.5(10) . . . . ?
C47C C44C C45C C46C 179.1(10) . . . . ?
O48A C47A O49A Mn1 1(2) . . . . ?
O48B C47B O49B Mn1 116.8(10) . . . 1_665 ?
O48B C47B O49B Mn2 -8.5(10) . . . 1_665 ?
O48C C47C O49C Mn4 -4.7(10) . . . 1_665 ?
O49A C47A O48A Mn2 -11.6(16) . . . . ?
O49B C47B O48B Mn2 7.5(9) . . . 1_665 ?
O49C C47C O48C Mn3 -114.4(11) . . . 1_665 ?
O49C C47C O48C Mn4 5.0(10) . . . 1_665 ?
C61 C62 C63 C64 -2(2) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C62 C63 C64 C68 180.0(14) . . . . ?
C63 C64 C65 C66 -0.3(18) . . . . ?
C64 C65 C66 C61 -2(2) . . . . ?
C66 C61 C62 C63 -0.6(19) . . . . ?
C67 C61 C62 C63 -176.8(13) . . . . ?
C67 C61 C66 C65 178.3(13) . . . . ?
C68 C64 C65 C66 -178.4(12) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C71 C76 C75 1(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C72 C73 C74 C78 179.6(15) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C75 C76 C71 -1(2) . . . . ?
C76 C71 C72 C73 0(2) . . . . ?
C77 C71 C72 C73 178.2(13) . . . . ?
C77 C71 C76 C75 -177.5(13) . . . . ?
C78 C74 C75 C76 -179.0(15) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C81 C86 C85 2(2) . . . . ?
C82 C83 C84 C85 3(2) . . . . ?
C82 C83 C84 C88 176.1(14) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C81 -1(2) . . . . ?
C86 C81 C82 C83 -1(2) . . . . ?
C87 C81 C82 C83 -176.8(15) . . . . ?
C87 C81 C86 C85 178.0(15) . . . . ?
C88 C84 C85 C86 -175.0(14) . . . . ?
C96 C91 C92 C96 2.3(19) . . . 2_645 ?
C92 C96 C91 C97 179.3(11) 2_645 . . . ?
C92 C96 C91 C92 -2(2) 2_645 . . . ?
C103 C102 C101 C103 2(3) . . . 2_646 ?
C103 C102 C101 C107 -178.8(16) . . . . ?
C101 C103 C102 C101 -2(3) 2_646 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_MnMOF-1p-xylene     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.864 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the triclinic 
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT084_MnMOF-1p-xylene     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: The sample was poorly diffracting.
;
_vrf_PLAT184_MnMOF-1p-xylene     
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT185_MnMOF-1p-xylene     
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(THF)
_database_code_depnum_ccdc_archive 'CCDC 1977804'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H138 Mn3 N12 O21'
_chemical_formula_weight         2141.15

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.457(3)
_cell_length_b                   13.242(3)
_cell_length_c                   33.037(7)
_cell_angle_alpha                86.69(3)
_cell_angle_beta                 86.08(3)
_cell_angle_gamma                85.22(3)
_cell_volume                     5411(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76155
_cell_measurement_theta_min      0.619
_cell_measurement_theta_max      32.603

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.419
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76155
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.619
_diffrn_reflns_theta_max         32.603
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.685
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.685
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             27046
_reflns_number_gt                7600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27046
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.2041
_refine_ls_wR_factor_ref         0.5044
_refine_ls_wR_factor_gt          0.4668
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.0000 0.0876(6) Uani 1 2 d S . P . .
C1A C 1.1824(7) 0.7106(8) 0.1506(3) 0.092(3) Uani 1 1 d . . . . .
H1A1 H 1.1607 0.7439 0.1763 0.110 Uiso 1 1 calc R U . . .
H1A2 H 1.2410 0.6575 0.1562 0.110 Uiso 1 1 calc R U . . .
C1B C -0.2362(6) 0.2464(8) 0.6523(3) 0.086(2) Uani 1 1 d . . . . .
H1B1 H -0.2215 0.2050 0.6776 0.104 Uiso 1 1 calc R U . . .
H1B2 H -0.2963 0.2978 0.6589 0.104 Uiso 1 1 calc R U . . .
C1C C 1.0765(16) 0.0933(14) 0.2490(3) 0.194(9) Uani 1 1 d . . . . .
H1C1 H 1.0754 0.0231 0.2609 0.233 Uiso 1 1 calc R U . . .
H1C2 H 1.1500 0.1010 0.2364 0.233 Uiso 1 1 calc R U . . .
Mn2 Mn 0.27701(10) 0.58306(11) 0.06922(4) 0.0867(5) Uani 1 1 d . . . . .
Mn3 Mn 0.5000 0.5000 0.5000 0.0902(6) Uani 1 2 d S . P . .
Mn4 Mn 0.69828(11) 0.39514(11) 0.56974(4) 0.0881(5) Uani 1 1 d . . . . .
N11A N 1.0884(5) 0.6615(5) 0.1373(2) 0.0750(17) Uani 1 1 d . . . . .
N11B N -0.1346(6) 0.3012(5) 0.6377(2) 0.0793(18) Uani 1 1 d . . . . .
N11C N 0.9997(10) 0.1059(11) 0.2164(3) 0.137(4) Uani 1 1 d . . . . .
N12A N 1.1134(5) 0.6003(6) 0.1035(2) 0.089(2) Uani 1 1 d . . . . .
N12B N -0.1518(7) 0.3688(7) 0.6031(2) 0.101(2) Uani 1 1 d . . . . .
N12C N 0.9142(13) 0.0387(13) 0.2210(4) 0.175(6) Uani 1 1 d . . . . .
C13A C 1.0229(7) 0.5750(8) 0.0931(3) 0.095(3) Uani 1 1 d . . . . .
C13B C -0.0466(7) 0.3946(8) 0.5912(3) 0.095(3) Uani 1 1 d . . . . .
C13C C 0.8541(15) 0.0799(15) 0.1878(5) 0.152(6) Uani 1 1 d . . . . .
C14A C 0.9304(5) 0.6207(7) 0.1191(3) 0.091(3) Uani 1 1 d . . . . .
C14B C 0.0309(7) 0.3439(8) 0.6178(3) 0.092(3) Uani 1 1 d . . . . .
C14C C 0.9072(19) 0.1662(15) 0.1650(4) 0.171(8) Uani 1 1 d . . . . .
C15A C 0.9847(7) 0.6826(8) 0.1447(3) 0.095(3) Uani 1 1 d . . . . .
C15B C -0.0347(8) 0.2774(8) 0.6469(3) 0.093(3) Uani 1 1 d . . . . .
C15C C 0.9825(16) 0.1715(13) 0.1848(4) 0.145(6) Uani 1 1 d . . . . .
C16A C 1.0098(8) 0.5103(10) 0.0586(4) 0.132(5) Uani 1 1 d . . . . .
H16A H 1.0153 0.5512 0.0330 0.199 Uiso 1 1 calc R U . . .
H16B H 0.9390 0.4826 0.0619 0.199 Uiso 1 1 calc R U . . .
H16C H 1.0666 0.4544 0.0582 0.199 Uiso 1 1 calc R U . . .
C16B C -0.0279(9) 0.4674(9) 0.5583(3) 0.113(3) Uani 1 1 d . . . . .
H16D H -0.0187 0.4330 0.5327 0.170 Uiso 1 1 calc R U . . .
H16E H 0.0375 0.5009 0.5624 0.170 Uiso 1 1 calc R U . . .
H16F H -0.0897 0.5182 0.5574 0.170 Uiso 1 1 calc R U . . .
C16C C 0.7628(16) 0.0211(15) 0.1803(7) 0.199(8) Uani 1 1 d . . . . .
H16G H 0.7824 -0.0211 0.1571 0.299 Uiso 1 1 calc R U . . .
H16H H 0.6998 0.0677 0.1744 0.299 Uiso 1 1 calc R U . . .
H16I H 0.7453 -0.0224 0.2045 0.299 Uiso 1 1 calc R U . . .
C17A C 0.9364(10) 0.7467(10) 0.1762(4) 0.137(5) Uani 1 1 d . . . . .
H17A H 0.9452 0.7115 0.2028 0.206 Uiso 1 1 calc R U . . .
H17B H 0.8594 0.7617 0.1722 0.206 Uiso 1 1 calc R U . . .
H17C H 0.9720 0.8102 0.1749 0.206 Uiso 1 1 calc R U . . .
C17B C 0.0067(8) 0.2025(9) 0.6798(3) 0.112(3) Uani 1 1 d . . . . .
H17D H -0.0192 0.2264 0.7065 0.168 Uiso 1 1 calc R U . . .
H17E H 0.0858 0.1965 0.6776 0.168 Uiso 1 1 calc R U . . .
H17F H -0.0198 0.1361 0.6764 0.168 Uiso 1 1 calc R U . . .
C17C C 1.0735(13) 0.2508(14) 0.1777(4) 0.153(6) Uani 1 1 d . . . . .
H17G H 1.0873 0.2775 0.2037 0.230 Uiso 1 1 calc R U . . .
H17H H 1.0485 0.3067 0.1591 0.230 Uiso 1 1 calc R U . . .
H17I H 1.1401 0.2165 0.1659 0.230 Uiso 1 1 calc R U . . .
N21A N 1.2223(6) 0.7829(6) 0.1220(2) 0.089(2) Uani 1 1 d . . . . .
N21B N -0.2693(7) 0.1819(5) 0.6228(2) 0.090(2) Uani 1 1 d . . . . .
N21C N 1.0580(10) 0.1603(12) 0.2807(3) 0.141(4) Uani 1 1 d . . . . .
N22A N 1.2780(6) 0.7541(6) 0.0884(2) 0.095(2) Uani 1 1 d . . . . .
N22B N -0.3094(6) 0.2185(6) 0.5878(2) 0.092(2) Uani 1 1 d . . . . .
N22C N 1.1245(11) 0.2402(12) 0.2815(3) 0.152(4) Uani 1 1 d . . . . .
C23A C 1.3145(7) 0.8388(7) 0.0669(3) 0.093(3) Uani 1 1 d . . . . .
C23B C -0.3324(9) 0.1394(7) 0.5665(3) 0.096(3) Uani 1 1 d . . . . .
C23C C 1.0827(12) 0.2843(15) 0.3137(4) 0.156(6) Uani 1 1 d . . . . .
C24A C 1.2675(7) 0.9283(7) 0.0882(3) 0.089(3) Uani 1 1 d . . . . .
C24B C -0.2995(9) 0.0434(8) 0.5881(3) 0.108(3) Uani 1 1 d . . . . .
C24C C 0.9909(11) 0.2363(14) 0.3342(4) 0.144(6) Uani 1 1 d . . . . .
C25A C 1.2204(8) 0.8897(7) 0.1235(3) 0.093(3) Uani 1 1 d . . . . .
C25B C -0.2550(7) 0.0745(7) 0.6255(3) 0.089(2) Uani 1 1 d . . . . .
C25C C 0.9772(12) 0.1628(14) 0.3136(3) 0.130(5) Uani 1 1 d . . . . .
C26A C 1.3810(8) 0.8347(8) 0.0288(3) 0.105(3) Uani 1 1 d . . . . .
H26A H 1.4534 0.8540 0.0332 0.158 Uiso 1 1 calc R U . . .
H26B H 1.3482 0.8818 0.0084 0.158 Uiso 1 1 calc R U . . .
H26C H 1.3861 0.7656 0.0194 0.158 Uiso 1 1 calc R U . . .
C26B C -0.3872(11) 0.1511(9) 0.5286(3) 0.126(4) Uani 1 1 d . . . . .
H26D H -0.4587 0.1251 0.5330 0.189 Uiso 1 1 calc R U . . .
H26E H -0.3446 0.1130 0.5077 0.189 Uiso 1 1 calc R U . . .
H26F H -0.3952 0.2231 0.5197 0.189 Uiso 1 1 calc R U . . .
C26C C 1.1397(13) 0.3857(17) 0.3248(5) 0.180(7) Uani 1 1 d . . . . .
H26G H 1.2134 0.3837 0.3123 0.270 Uiso 1 1 calc R U . . .
H26H H 1.1419 0.3873 0.3544 0.270 Uiso 1 1 calc R U . . .
H26I H 1.0979 0.4465 0.3144 0.270 Uiso 1 1 calc R U . . .
C27A C 1.1478(9) 0.9467(9) 0.1578(3) 0.113(3) Uani 1 1 d . . . . .
H27A H 1.1894 0.9966 0.1693 0.169 Uiso 1 1 calc R U . . .
H27B H 1.1256 0.8973 0.1794 0.169 Uiso 1 1 calc R U . . .
H27C H 1.0837 0.9814 0.1461 0.169 Uiso 1 1 calc R U . . .
C27B C -0.2119(8) 0.0093(9) 0.6600(3) 0.112(3) Uani 1 1 d . . . . .
H27D H -0.1355 -0.0112 0.6538 0.168 Uiso 1 1 calc R U . . .
H27E H -0.2524 -0.0511 0.6643 0.168 Uiso 1 1 calc R U . . .
H27F H -0.2195 0.0476 0.6847 0.168 Uiso 1 1 calc R U . . .
C27C C 0.8924(13) 0.0840(12) 0.3186(4) 0.142(5) Uani 1 1 d . . . . .
H27G H 0.9147 0.0306 0.3388 0.214 Uiso 1 1 calc R U . . .
H27H H 0.8861 0.0541 0.2925 0.214 Uiso 1 1 calc R U . . .
H27I H 0.8224 0.1173 0.3278 0.214 Uiso 1 1 calc R U . . .
C31A C 0.8134(6) 0.6183(8) 0.1134(3) 0.086(2) Uani 1 1 d . . . . .
C31B C 0.1465(7) 0.3471(9) 0.6131(3) 0.100(3) Uani 1 1 d . . . . .
C31C C 0.8656(12) 0.2199(10) 0.1294(3) 0.136(5) Uani 1 1 d . . . . .
C32A C 0.7463(11) 0.5814(12) 0.1439(4) 0.139(5) Uani 1 1 d . . . . .
H32A H 0.7743 0.5579 0.1691 0.167 Uiso 1 1 calc R U . . .
C32B C 0.2029(7) 0.3359(8) 0.5760(3) 0.093(3) Uani 1 1 d . . . . .
H32B H 0.1627 0.3236 0.5536 0.111 Uiso 1 1 calc R U . . .
C32C C 0.8951(11) 0.2037(13) 0.0913(4) 0.160(6) Uani 1 1 d . . . . .
H32C H 0.9469 0.1476 0.0876 0.192 Uiso 1 1 calc R U . . .
C33A C 0.6293(9) 0.5777(9) 0.1380(4) 0.106(3) Uani 1 1 d . . . . .
H33A H 0.5793 0.5635 0.1602 0.127 Uiso 1 1 calc R U . . .
C33B C 0.3170(7) 0.3411(9) 0.5685(3) 0.111(3) Uani 1 1 d . . . . .
H33B H 0.3521 0.3279 0.5427 0.133 Uiso 1 1 calc R U . . .
C33C C 0.8652(10) 0.2517(11) 0.0569(3) 0.133(5) Uani 1 1 d . . . . .
H33C H 0.9047 0.2388 0.0319 0.160 Uiso 1 1 calc R U . . .
C34A C 0.5975(6) 0.5953(7) 0.1002(3) 0.085(2) Uani 1 1 d . . . . .
C34B C 0.3751(8) 0.3670(8) 0.6015(3) 0.093(3) Uani 1 1 d . . . . .
C34C C 0.7718(7) 0.3237(8) 0.0583(3) 0.091(3) Uani 1 1 d . . . . .
C35A C 0.6618(8) 0.6332(8) 0.0673(3) 0.103(3) Uani 1 1 d . . . . .
H35A H 0.6349 0.6512 0.0414 0.123 Uiso 1 1 calc R U . . .
C35B C 0.3225(9) 0.3737(9) 0.6402(4) 0.112(3) Uani 1 1 d . . . . .
H35B H 0.3619 0.3882 0.6625 0.135 Uiso 1 1 calc R U . . .
C35C C 0.737(2) 0.343(2) 0.0946(5) 0.33(2) Uani 1 1 d . . . . .
H35C H 0.6869 0.4001 0.0985 0.401 Uiso 1 1 calc R U . . .
C36A C 0.7764(8) 0.6429(9) 0.0763(3) 0.106(3) Uani 1 1 d . . . . .
H36A H 0.8248 0.6672 0.0553 0.127 Uiso 1 1 calc R U . . .
C36B C 0.2052(9) 0.3583(10) 0.6466(4) 0.119(4) Uani 1 1 d . . . . .
H36B H 0.1711 0.3561 0.6732 0.143 Uiso 1 1 calc R U . . .
C36C C 0.771(2) 0.284(2) 0.1297(5) 0.31(2) Uani 1 1 d . . . . .
H36C H 0.7268 0.2878 0.1543 0.375 Uiso 1 1 calc R U . . .
C37A C 0.4781(7) 0.5786(7) 0.0934(4) 0.099(3) Uani 1 1 d . . . . .
C37B C 0.4888(8) 0.3886(8) 0.5910(4) 0.097(3) Uani 1 1 d . . . . .
C37C C 0.7306(8) 0.3768(9) 0.0215(3) 0.099(3) Uani 1 1 d . . . . .
O38A O 0.4088(5) 0.5630(5) 0.1208(2) 0.105(2) Uani 1 1 d . . . . .
O38B O 0.5493(5) 0.3993(5) 0.6214(2) 0.105(2) Uani 1 1 d . . . . .
O38C O 0.7783(6) 0.3629(6) -0.0129(2) 0.110(2) Uani 1 1 d . . . . .
O39A O 0.4546(5) 0.5888(5) 0.0545(2) 0.0939(17) Uani 1 1 d . . . . .
O39B O 0.5280(5) 0.3953(4) 0.55535(19) 0.0881(16) Uani 1 1 d . . . . .
O39C O 0.6386(6) 0.4314(6) 0.0273(2) 0.113(2) Uani 1 1 d . . . . .
C41A C 1.2903(7) 1.0363(7) 0.0765(3) 0.091(3) Uani 1 1 d . . . . .
C41B C -0.3096(9) -0.0566(7) 0.5770(3) 0.102(3) Uani 1 1 d . . . . .
C41C C 0.9277(10) 0.2760(9) 0.3724(4) 0.118(4) Uani 1 1 d . . . . .
C42A C 1.3840(7) 1.0674(7) 0.0623(3) 0.096(3) Uani 1 1 d . . . . .
H42A H 1.4441 1.0189 0.0588 0.115 Uiso 1 1 calc R U . . .
C42B C -0.2284(8) -0.1342(7) 0.5835(3) 0.097(3) Uani 1 1 d . . . . .
H42B H -0.1641 -0.1169 0.5944 0.116 Uiso 1 1 calc R U . . .
C42C C 0.8611(13) 0.3658(11) 0.3719(4) 0.151(5) Uani 1 1 d . . . . .
H42C H 0.8625 0.4080 0.3477 0.181 Uiso 1 1 calc R U . . .
C43A C 1.3976(8) 1.1717(7) 0.0521(3) 0.099(3) Uani 1 1 d . . . . .
H43A H 1.4658 1.1904 0.0408 0.119 Uiso 1 1 calc R U . . .
C43B C -0.2360(10) -0.2401(7) 0.5746(3) 0.104(3) Uani 1 1 d . . . . .
H43B H -0.1779 -0.2901 0.5788 0.124 Uiso 1 1 calc R U . . .
C43C C 0.7938(18) 0.3971(16) 0.4038(4) 0.253(14) Uani 1 1 d . . . . .
H43C H 0.7453 0.4559 0.4006 0.304 Uiso 1 1 calc R U . . .
C44A C 1.3165(7) 1.2451(7) 0.0581(3) 0.085(2) Uani 1 1 d . . . . .
C44B C -0.3346(8) -0.2654(6) 0.5593(3) 0.082(2) Uani 1 1 d . . . . .
C44C C 0.7966(9) 0.3415(7) 0.4420(3) 0.093(3) Uani 1 1 d . . . . .
C45A C 1.2177(9) 1.2096(8) 0.0730(3) 0.102(3) Uani 1 1 d . . . . .
H45A H 1.1594 1.2589 0.0784 0.122 Uiso 1 1 calc R U . . .
C45B C -0.4127(9) -0.1879(7) 0.5536(3) 0.099(3) Uani 1 1 d . . . . .
H45B H -0.4778 -0.2050 0.5433 0.119 Uiso 1 1 calc R U . . .
C45C C 0.8712(9) 0.2578(9) 0.4432(3) 0.117(4) Uani 1 1 d . . . . .
H45C H 0.8811 0.2219 0.4686 0.140 Uiso 1 1 calc R U . . .
C46A C 1.1981(7) 1.1097(7) 0.0806(3) 0.092(3) Uani 1 1 d . . . . .
H46A H 1.1276 1.0898 0.0882 0.110 Uiso 1 1 calc R U . . .
C46B C -0.4059(9) -0.0866(7) 0.5613(3) 0.098(3) Uani 1 1 d . . . . .
H46B H -0.4645 -0.0378 0.5563 0.117 Uiso 1 1 calc R U . . .
C46C C 0.9330(9) 0.2232(10) 0.4087(3) 0.119(4) Uani 1 1 d . . . . .
H46C H 0.9788 0.1623 0.4109 0.143 Uiso 1 1 calc R U . . .
C47A C 1.3402(8) 1.3555(6) 0.0521(3) 0.088(3) Uani 1 1 d . . . . .
C47B C -0.3473(9) -0.3724(8) 0.5524(3) 0.092(3) Uani 1 1 d . . . . .
C47C C 0.7383(6) 0.3771(7) 0.4775(3) 0.081(2) Uani 1 1 d . . . . .
O48A O 1.4164(6) 1.3723(5) 0.0288(2) 0.108(2) Uani 1 1 d . . . . .
O48B O -0.2888(6) -0.4470(6) 0.5660(2) 0.1046(19) Uani 1 1 d . . . . .
O48C O 0.6523(5) 0.4370(6) 0.4719(2) 0.108(2) Uani 1 1 d . . . . .
O49A O 1.2677(5) 1.4270(6) 0.0661(2) 0.109(2) Uani 1 1 d . . . . .
O49B O -0.4276(6) -0.3857(5) 0.52829(19) 0.0993(18) Uani 1 1 d . . . . .
O49C O 0.7719(6) 0.3536(5) 0.5129(2) 0.1024(19) Uani 1 1 d . . . . .
O60 O 0.8348(11) 0.9316(12) 0.0342(4) 0.228(6) Uiso 1 1 d D . . . .
C61 C 0.8535(11) 0.9301(13) 0.0771(4) 0.164(5) Uiso 1 1 d D . . . .
H61A H 0.8255 0.8689 0.0914 0.197 Uiso 1 1 calc R U . . .
H61B H 0.8160 0.9908 0.0894 0.197 Uiso 1 1 calc R U . . .
C62 C 0.9703(9) 0.9292(9) 0.0808(3) 0.112(3) Uiso 1 1 d D . . . .
H62A H 0.9948 0.9984 0.0767 0.134 Uiso 1 1 calc R U . . .
H62B H 0.9906 0.9002 0.1078 0.134 Uiso 1 1 calc R U . . .
C63 C 1.0136(9) 0.8673(10) 0.0498(3) 0.125(4) Uiso 1 1 d D . . . .
H63A H 1.0258 0.7965 0.0608 0.150 Uiso 1 1 calc R U . . .
H63B H 1.0840 0.8905 0.0390 0.150 Uiso 1 1 calc R U . . .
C64 C 0.9333(9) 0.8718(10) 0.0143(3) 0.129(4) Uiso 1 1 d D . . . .
H64A H 0.9625 0.9082 -0.0105 0.155 Uiso 1 1 calc R U . . .
H64B H 0.9164 0.8032 0.0077 0.155 Uiso 1 1 calc R U . . .
O65 O -0.0296(10) 0.1176(10) 0.5486(4) 0.204(5) Uiso 1 1 d D . . . .
C66 C 0.0542(9) 0.1282(9) 0.5137(3) 0.114(3) Uiso 1 1 d D . . . .
H66A H 0.0668 0.2003 0.5073 0.137 Uiso 1 1 calc R U . . .
H66B H 0.0315 0.0986 0.4891 0.137 Uiso 1 1 calc R U . . .
C67 C 0.1550(10) 0.0693(10) 0.5291(3) 0.132(4) Uiso 1 1 d D . . . .
H67A H 0.2183 0.1100 0.5247 0.158 Uiso 1 1 calc R U . . .
H67B H 0.1708 0.0049 0.5152 0.158 Uiso 1 1 calc R U . . .
C68 C 0.1256(13) 0.0485(13) 0.5758(4) 0.157(5) Uiso 1 1 d D . . . .
H68A H 0.1634 -0.0158 0.5859 0.189 Uiso 1 1 calc R U . . .
H68B H 0.1455 0.1045 0.5916 0.189 Uiso 1 1 calc R U . . .
C69 C 0.0154(8) 0.0422(8) 0.5787(3) 0.097(3) Uiso 1 1 d D . . . .
H69A H -0.0148 0.0573 0.6064 0.116 Uiso 1 1 calc R U . . .
H69B H -0.0021 -0.0267 0.5727 0.116 Uiso 1 1 calc R U . . .
O70 O 0.448(2) 0.2948(18) 0.3178(7) 0.219(10) Uiso 0.5 1 d D . P . .
C71 C 0.4542(16) 0.3797(14) 0.3418(7) 0.118(7) Uiso 0.5 1 d D . P . .
H71A H 0.3927 0.3847 0.3624 0.141 Uiso 0.5 1 calc R U P . .
H71B H 0.4527 0.4433 0.3245 0.141 Uiso 0.5 1 calc R U P . .
C72 C 0.5580(14) 0.3625(14) 0.3618(5) 0.093(5) Uiso 0.5 1 d D . P . .
H72A H 0.6103 0.4099 0.3497 0.112 Uiso 0.5 1 calc R U P . .
H72B H 0.5465 0.3730 0.3912 0.112 Uiso 0.5 1 calc R U P . .
C73 C 0.5964(19) 0.2617(17) 0.3552(8) 0.150(9) Uiso 0.5 1 d D . P . .
H73A H 0.6031 0.2245 0.3819 0.179 Uiso 0.5 1 calc R U P . .
H73B H 0.6695 0.2615 0.3414 0.179 Uiso 0.5 1 calc R U P . .
C74 C 0.5239(18) 0.2036(14) 0.3293(7) 0.122(7) Uiso 0.5 1 d D . P . .
H74A H 0.5645 0.1741 0.3054 0.146 Uiso 0.5 1 calc R U P . .
H74B H 0.4865 0.1504 0.3456 0.146 Uiso 0.5 1 calc R U P . .
O75 O 0.7122(15) 0.4915(15) 0.2564(6) 0.170(7) Uiso 0.5 1 d D . P . .
C76 C 0.6785(16) 0.3968(17) 0.2456(8) 0.138(8) Uiso 0.5 1 d D . P . .
H76A H 0.6625 0.3989 0.2166 0.166 Uiso 0.5 1 calc R U P . .
H76B H 0.6137 0.3782 0.2625 0.166 Uiso 0.5 1 calc R U P . .
C77 C 0.7747(15) 0.3238(13) 0.2540(7) 0.112(6) Uiso 0.5 1 d D . P . .
H77A H 0.7723 0.2989 0.2828 0.134 Uiso 0.5 1 calc R U P . .
H77B H 0.7781 0.2651 0.2365 0.134 Uiso 0.5 1 calc R U P . .
C78 C 0.8620(13) 0.3816(12) 0.2446(5) 0.088(5) Uiso 0.5 1 d D . P . .
H78A H 0.8886 0.3719 0.2160 0.106 Uiso 0.5 1 calc R U P . .
H78B H 0.9211 0.3570 0.2621 0.106 Uiso 0.5 1 calc R U P . .
C79 C 0.8333(16) 0.4985(14) 0.2503(7) 0.123(7) Uiso 0.5 1 d D . P . .
H79A H 0.8646 0.5223 0.2745 0.147 Uiso 0.5 1 calc R U P . .
H79B H 0.8541 0.5411 0.2259 0.147 Uiso 0.5 1 calc R U P . .


_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 O39C 2.116(7) . ?
Mn1 O39C 2.116(7) 2_665 ?
Mn1 O48A 2.195(7) 2_775 ?
Mn1 O48A 2.195(7) 1_445 ?
Mn1 O39A 2.223(7) 2_665 ?
Mn1 O39A 2.223(7) . ?
C1A N21A 1.402(12) . ?
C1A N11A 1.488(10) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B N21B 1.435(12) . ?
C1B N11B 1.546(10) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C1C N21C 1.407(18) . ?
C1C N11C 1.482(18) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
Mn2 O49A 2.088(8) 1_445 ?
Mn2 O38C 2.095(8) 2_665 ?
Mn2 O39A 2.239(6) . ?
Mn2 N12A 2.265(6) 1_455 ?
Mn2 N22A 2.388(8) 1_455 ?
Mn2 O38A 2.434(7) . ?
Mn3 O49B 2.117(7) 2_556 ?
Mn3 O49B 2.117(7) 1_665 ?
Mn3 O48C 2.178(6) 2_666 ?
Mn3 O48C 2.178(6) . ?
Mn3 O39B 2.258(6) . ?
Mn3 O39B 2.258(6) 2_666 ?
Mn4 O48B 2.106(8) 1_665 ?
Mn4 O49C 2.114(6) . ?
Mn4 O39B 2.206(6) . ?
Mn4 N12B 2.225(9) 1_655 ?
Mn4 N22B 2.389(8) 1_655 ?
Mn4 O38B 2.434(6) . ?
N11A C15A 1.308(10) . ?
N11A N12A 1.419(10) . ?
N11B C15B 1.311(11) . ?
N11B N12B 1.429(11) . ?
N11C C15C 1.334(17) . ?
N11C N12C 1.438(19) . ?
N12A C13A 1.277(10) . ?
N12A Mn2 2.265(6) 1_655 ?
N12B C13B 1.406(11) . ?
N12B Mn4 2.225(9) 1_455 ?
N12C C13C 1.427(18) . ?
C13A C16A 1.490(14) . ?
C13A C14A 1.496(13) . ?
C13B C16B 1.429(14) . ?
C13B C14B 1.448(13) . ?
C13C C16C 1.47(2) . ?
C13C C14C 1.51(3) . ?
C14A C15A 1.449(13) . ?
C14A C31A 1.485(11) . ?
C14B C31B 1.442(12) . ?
C14B C15B 1.510(13) . ?
C14C C15C 1.19(2) . ?
C14C C31C 1.445(19) . ?
C15A C17A 1.448(14) . ?
C15B C17B 1.514(14) . ?
C15C C17C 1.60(2) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
N21A N22A 1.326(9) . ?
N21A C25A 1.417(11) . ?
N21B N22B 1.339(10) . ?
N21B C25B 1.417(11) . ?
N21C N22C 1.399(17) . ?
N21C C25C 1.429(16) . ?
N22A C23A 1.386(11) . ?
N22A Mn2 2.388(8) 1_655 ?
N22B C23B 1.354(11) . ?
N22B Mn4 2.389(8) 1_455 ?
N22C C23C 1.300(17) . ?
C23A C26A 1.459(12) . ?
C23A C24A 1.473(12) . ?
C23B C26B 1.462(14) . ?
C23B C24B 1.463(14) . ?
C23C C24C 1.46(2) . ?
C23C C26C 1.64(2) . ?
C24A C25A 1.359(12) . ?
C24A C41A 1.504(12) . ?
C24B C41B 1.412(14) . ?
C24B C25B 1.480(14) . ?
C24C C25C 1.25(2) . ?
C24C C41C 1.536(16) . ?
C25A C27A 1.588(13) . ?
C25B C27B 1.494(14) . ?
C25C C27C 1.54(2) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C31A C36A 1.351(14) . ?
C31A C32A 1.360(14) . ?
C31B C32B 1.381(12) . ?
C31B C36B 1.388(15) . ?
C31C C32C 1.311(15) . ?
C31C C36C 1.391(19) . ?
C32A C33A 1.488(17) . ?
C32A H32A 0.9500 . ?
C32B C33B 1.433(12) . ?
C32B H32B 0.9500 . ?
C32C C33C 1.329(16) . ?
C32C H32C 0.9500 . ?
C33A C34A 1.339(13) . ?
C33A H33A 0.9500 . ?
C33B C34B 1.422(14) . ?
C33B H33B 0.9500 . ?
C33C C34C 1.442(14) . ?
C33C H33C 0.9500 . ?
C34A C35A 1.401(13) . ?
C34A C37A 1.555(13) . ?
C34B C35B 1.400(13) . ?
C34B C37B 1.483(13) . ?
C34C C35C 1.280(16) . ?
C34C C37C 1.472(14) . ?
C35A C36A 1.495(14) . ?
C35A H35A 0.9500 . ?
C35B C36B 1.492(15) . ?
C35B H35B 0.9500 . ?
C35C C36C 1.43(2) . ?
C35C H35C 0.9500 . ?
C36A H36A 0.9500 . ?
C36B H36B 0.9500 . ?
C36C H36C 0.9500 . ?
C37A O38A 1.227(11) . ?
C37A O39A 1.333(13) . ?
C37B O39B 1.245(12) . ?
C37B O38B 1.317(12) . ?
C37C O38C 1.260(10) . ?
C37C O39C 1.312(12) . ?
O38C Mn2 2.095(8) 2_665 ?
C41A C42A 1.317(11) . ?
C41A C46A 1.446(12) . ?
C41B C42B 1.398(13) . ?
C41B C46B 1.433(14) . ?
C41C C46C 1.354(15) . ?
C41C C42C 1.392(15) . ?
C42A C43A 1.424(12) . ?
C42A H42A 0.9500 . ?
C42B C43B 1.462(12) . ?
C42B H42B 0.9500 . ?
C42C C43C 1.363(19) . ?
C42C H42C 0.9500 . ?
C43A C44A 1.355(12) . ?
C43A H43A 0.9500 . ?
C43B C44B 1.431(14) . ?
C43B H43B 0.9500 . ?
C43C C44C 1.424(18) . ?
C43C H43C 0.9500 . ?
C44A C45A 1.402(12) . ?
C44A C47A 1.514(12) . ?
C44B C45B 1.368(12) . ?
C44B C47B 1.473(13) . ?
C44C C45C 1.386(13) . ?
C44C C47C 1.421(12) . ?
C45A C46A 1.371(13) . ?
C45A H45A 0.9500 . ?
C45B C46B 1.391(12) . ?
C45B H45B 0.9500 . ?
C45C C46C 1.408(14) . ?
C45C H45C 0.9500 . ?
C46A H46A 0.9500 . ?
C46B H46B 0.9500 . ?
C46C H46C 0.9500 . ?
C47A O48A 1.209(10) . ?
C47A O49A 1.332(11) . ?
C47B O48B 1.258(12) . ?
C47B O49B 1.349(12) . ?
C47C O49C 1.281(11) . ?
C47C O48C 1.296(11) . ?
O48A Mn1 2.195(7) 1_665 ?
O48B Mn4 2.106(8) 1_445 ?
O49A Mn2 2.088(8) 1_665 ?
O49B Mn3 2.117(7) 1_445 ?
O60 C61 1.452(13) . ?
O60 C64 1.533(12) . ?
C61 C62 1.466(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.400(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.587(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O65 C69 1.471(12) . ?
O65 C66 1.511(12) . ?
C66 C67 1.523(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.575(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.378(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O70 C71 1.423(18) . ?
O70 C74 1.518(18) . ?
C71 C72 1.486(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.404(18) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.560(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O75 C76 1.427(18) . ?
O75 C79 1.518(18) . ?
C76 C77 1.506(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.389(17) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.579(18) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

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
O39C Mn1 O39C 180.0 . 2_665 ?
O39C Mn1 O48A 94.2(3) . 2_775 ?
O39C Mn1 O48A 85.8(3) 2_665 2_775 ?
O39C Mn1 O48A 85.8(3) . 1_445 ?
O39C Mn1 O48A 94.2(3) 2_665 1_445 ?
O48A Mn1 O48A 180.0(3) 2_775 1_445 ?
O39C Mn1 O39A 89.3(3) . 2_665 ?
O39C Mn1 O39A 90.7(3) 2_665 2_665 ?
O48A Mn1 O39A 89.8(2) 2_775 2_665 ?
O48A Mn1 O39A 90.2(2) 1_445 2_665 ?
O39C Mn1 O39A 90.7(3) . . ?
O39C Mn1 O39A 89.3(3) 2_665 . ?
O48A Mn1 O39A 90.2(2) 2_775 . ?
O48A Mn1 O39A 89.8(2) 1_445 . ?
O39A Mn1 O39A 180.0(2) 2_665 . ?
N21A C1A N11A 113.7(8) . . ?
N21A C1A H1A1 108.8 . . ?
N11A C1A H1A1 108.8 . . ?
N21A C1A H1A2 108.8 . . ?
N11A C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
N21B C1B N11B 113.1(6) . . ?
N21B C1B H1B1 109.0 . . ?
N11B C1B H1B1 109.0 . . ?
N21B C1B H1B2 109.0 . . ?
N11B C1B H1B2 109.0 . . ?
H1B1 C1B H1B2 107.8 . . ?
N21C C1C N11C 116.6(12) . . ?
N21C C1C H1C1 108.1 . . ?
N11C C1C H1C1 108.1 . . ?
N21C C1C H1C2 108.1 . . ?
N11C C1C H1C2 108.1 . . ?
H1C1 C1C H1C2 107.3 . . ?
O49A Mn2 O38C 101.3(3) 1_445 2_665 ?
O49A Mn2 O39A 98.6(2) 1_445 . ?
O38C Mn2 O39A 98.9(3) 2_665 . ?
O49A Mn2 N12A 91.6(3) 1_445 1_455 ?
O38C Mn2 N12A 95.4(3) 2_665 1_455 ?
O39A Mn2 N12A 160.4(3) . 1_455 ?
O49A Mn2 N22A 167.3(3) 1_445 1_455 ?
O38C Mn2 N22A 89.4(3) 2_665 1_455 ?
O39A Mn2 N22A 86.3(2) . 1_455 ?
N12A Mn2 N22A 80.5(3) 1_455 1_455 ?
O49A Mn2 O38A 93.7(3) 1_445 . ?
O38C Mn2 O38A 153.6(3) 2_665 . ?
O39A Mn2 O38A 57.0(2) . . ?
N12A Mn2 O38A 105.8(3) 1_455 . ?
N22A Mn2 O38A 79.2(3) 1_455 . ?
O49B Mn3 O49B 180.0(4) 2_556 1_665 ?
O49B Mn3 O48C 93.8(3) 2_556 2_666 ?
O49B Mn3 O48C 86.2(3) 1_665 2_666 ?
O49B Mn3 O48C 86.2(3) 2_556 . ?
O49B Mn3 O48C 93.8(3) 1_665 . ?
O48C Mn3 O48C 180.0 2_666 . ?
O49B Mn3 O39B 91.0(2) 2_556 . ?
O49B Mn3 O39B 89.0(2) 1_665 . ?
O48C Mn3 O39B 90.9(3) 2_666 . ?
O48C Mn3 O39B 89.1(3) . . ?
O49B Mn3 O39B 89.0(2) 2_556 2_666 ?
O49B Mn3 O39B 91.0(2) 1_665 2_666 ?
O48C Mn3 O39B 89.1(3) 2_666 2_666 ?
O48C Mn3 O39B 90.9(3) . 2_666 ?
O39B Mn3 O39B 180.0 . 2_666 ?
O48B Mn4 O49C 101.3(3) 1_665 . ?
O48B Mn4 O39B 98.6(3) 1_665 . ?
O49C Mn4 O39B 98.6(3) . . ?
O48B Mn4 N12B 91.4(3) 1_665 1_655 ?
O49C Mn4 N12B 95.4(3) . 1_655 ?
O39B Mn4 N12B 160.8(3) . 1_655 ?
O48B Mn4 N22B 168.6(3) 1_665 1_655 ?
O49C Mn4 N22B 87.8(3) . 1_655 ?
O39B Mn4 N22B 86.6(3) . 1_655 ?
N12B Mn4 N22B 80.9(3) 1_655 1_655 ?
O48B Mn4 O38B 95.3(2) 1_665 . ?
O49C Mn4 O38B 152.5(3) . . ?
O39B Mn4 O38B 57.0(2) . . ?
N12B Mn4 O38B 106.0(3) 1_655 . ?
N22B Mn4 O38B 78.9(2) 1_655 . ?
C15A N11A N12A 113.2(6) . . ?
C15A N11A C1A 130.6(8) . . ?
N12A N11A C1A 114.0(5) . . ?
C15B N11B N12B 117.5(7) . . ?
C15B N11B C1B 128.1(8) . . ?
N12B N11B C1B 112.6(7) . . ?
C15C N11C N12C 109.2(14) . . ?
C15C N11C C1C 135.9(18) . . ?
N12C N11C C1C 114.6(14) . . ?
C13A N12A N11A 105.7(6) . . ?
C13A N12A Mn2 128.5(6) . 1_655 ?
N11A N12A Mn2 124.7(4) . 1_655 ?
C13B N12B N11B 102.3(8) . . ?
C13B N12B Mn4 129.5(7) . 1_455 ?
N11B N12B Mn4 126.9(6) . 1_455 ?
C13C N12C N11C 98.0(14) . . ?
N12A C13A C16A 124.5(9) . . ?
N12A C13A C14A 111.8(8) . . ?
C16A C13A C14A 123.7(8) . . ?
N12B C13B C16B 120.7(9) . . ?
N12B C13B C14B 111.0(9) . . ?
C16B C13B C14B 128.2(8) . . ?
N12C C13C C16C 113.4(17) . . ?
N12C C13C C14C 112.0(17) . . ?
C16C C13C C14C 134.1(17) . . ?
C15A C14A C31A 129.7(8) . . ?
C15A C14A C13A 101.8(6) . . ?
C31A C14A C13A 127.4(9) . . ?
C31B C14B C13B 126.2(9) . . ?
C31B C14B C15B 128.6(9) . . ?
C13B C14B C15B 104.7(8) . . ?
C15C C14C C31C 136(2) . . ?
C15C C14C C13C 100.4(16) . . ?
C31C C14C C13C 124(2) . . ?
N11A C15A C17A 125.2(10) . . ?
N11A C15A C14A 106.8(8) . . ?
C17A C15A C14A 127.7(9) . . ?
N11B C15B C14B 104.2(8) . . ?
N11B C15B C17B 128.4(9) . . ?
C14B C15B C17B 127.4(9) . . ?
C14C C15C N11C 120(2) . . ?
C14C C15C C17C 126.8(17) . . ?
N11C C15C C17C 112.7(16) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
N22A N21A C1A 120.5(7) . . ?
N22A N21A C25A 109.1(6) . . ?
C1A N21A C25A 130.3(7) . . ?
N22B N21B C25B 112.7(7) . . ?
N22B N21B C1B 122.6(7) . . ?
C25B N21B C1B 124.5(8) . . ?
N22C N21C C1C 118.5(13) . . ?
N22C N21C C25C 111.4(12) . . ?
C1C N21C C25C 130.0(17) . . ?
N21A N22A C23A 109.2(7) . . ?
N21A N22A Mn2 119.5(5) . 1_655 ?
C23A N22A Mn2 130.5(6) . 1_655 ?
N21B N22B C23B 108.5(8) . . ?
N21B N22B Mn4 118.4(6) . 1_455 ?
C23B N22B Mn4 132.2(7) . 1_455 ?
C23C N22C N21C 100.6(13) . . ?
N22A C23A C26A 123.9(8) . . ?
N22A C23A C24A 107.1(7) . . ?
C26A C23A C24A 128.9(8) . . ?
N22B C23B C26B 123.6(9) . . ?
N22B C23B C24B 110.2(9) . . ?
C26B C23B C24B 126.1(9) . . ?
N22C C23C C24C 114.7(18) . . ?
N22C C23C C26C 115.4(14) . . ?
C24C C23C C26C 129.9(14) . . ?
C25A C24A C23A 104.7(8) . . ?
C25A C24A C41A 128.9(8) . . ?
C23A C24A C41A 125.1(7) . . ?
C41B C24B C23B 128.8(10) . . ?
C41B C24B C25B 127.1(10) . . ?
C23B C24B C25B 104.0(8) . . ?
C25C C24C C23C 105.3(13) . . ?
C25C C24C C41C 130.7(16) . . ?
C23C C24C C41C 123.9(17) . . ?
C24A C25A N21A 109.2(7) . . ?
C24A C25A C27A 129.3(9) . . ?
N21A C25A C27A 120.0(7) . . ?
N21B C25B C24B 104.3(8) . . ?
N21B C25B C27B 126.7(9) . . ?
C24B C25B C27B 128.8(9) . . ?
C24C C25C N21C 107.9(16) . . ?
C24C C25C C27C 130.9(12) . . ?
N21C C25C C27C 121.2(13) . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C23C C26C H26G 109.5 . . ?
C23C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C23C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C36A C31A C32A 120.1(9) . . ?
C36A C31A C14A 119.2(8) . . ?
C32A C31A C14A 120.3(10) . . ?
C32B C31B C36B 117.8(8) . . ?
C32B C31B C14B 121.8(9) . . ?
C36B C31B C14B 120.3(9) . . ?
C32C C31C C36C 107.3(12) . . ?
C32C C31C C14C 127.3(11) . . ?
C36C C31C C14C 124.1(12) . . ?
C31A C32A C33A 120.3(11) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C31B C32B C33B 125.3(9) . . ?
C31B C32B H32B 117.3 . . ?
C33B C32B H32B 117.3 . . ?
C31C C32C C33C 131.4(12) . . ?
C31C C32C H32C 114.3 . . ?
C33C C32C H32C 114.3 . . ?
C34A C33A C32A 117.3(9) . . ?
C34A C33A H33A 121.4 . . ?
C32A C33A H33A 121.4 . . ?
C34B C33B C32B 116.8(9) . . ?
C34B C33B H33B 121.6 . . ?
C32B C33B H33B 121.6 . . ?
C32C C33C C34C 118.8(9) . . ?
C32C C33C H33C 120.6 . . ?
C34C C33C H33C 120.6 . . ?
C33A C34A C35A 124.7(9) . . ?
C33A C34A C37A 116.9(9) . . ?
C35A C34A C37A 118.2(10) . . ?
C35B C34B C33B 119.6(9) . . ?
C35B C34B C37B 125.0(10) . . ?
C33B C34B C37B 115.4(9) . . ?
C35C C34C C33C 112.7(11) . . ?
C35C C34C C37C 124.7(11) . . ?
C33C C34C C37C 122.3(8) . . ?
C34A C35A C36A 114.3(9) . . ?
C34A C35A H35A 122.9 . . ?
C36A C35A H35A 122.9 . . ?
C34B C35B C36B 120.5(11) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C34C C35C C36C 123.5(14) . . ?
C34C C35C H35C 118.2 . . ?
C36C C35C H35C 118.2 . . ?
C31A C36A C35A 122.4(7) . . ?
C31A C36A H36A 118.8 . . ?
C35A C36A H36A 118.8 . . ?
C31B C36B C35B 119.1(10) . . ?
C31B C36B H36B 120.5 . . ?
C35B C36B H36B 120.5 . . ?
C31C C36C C35C 122.6(17) . . ?
C31C C36C H36C 118.7 . . ?
C35C C36C H36C 118.7 . . ?
O38A C37A O39A 121.7(10) . . ?
O38A C37A C34A 124.5(12) . . ?
O39A C37A C34A 113.7(8) . . ?
O39B C37B O38B 120.2(8) . . ?
O39B C37B C34B 122.7(9) . . ?
O38B C37B C34B 117.1(10) . . ?
O38C C37C O39C 124.4(10) . . ?
O38C C37C C34C 120.7(9) . . ?
O39C C37C C34C 114.7(7) . . ?
C37A O38A Mn2 87.4(7) . . ?
C37B O38B Mn4 84.9(6) . . ?
C37C O38C Mn2 126.4(7) . 2_665 ?
C37A O39A Mn1 134.7(6) . . ?
C37A O39A Mn2 93.6(5) . . ?
Mn1 O39A Mn2 108.2(3) . . ?
C37B O39B Mn4 97.0(6) . . ?
C37B O39B Mn3 136.1(6) . . ?
Mn4 O39B Mn3 108.8(3) . . ?
C37C O39C Mn1 145.5(6) . . ?
C42A C41A C46A 119.0(8) . . ?
C42A C41A C24A 125.9(8) . . ?
C46A C41A C24A 115.0(7) . . ?
C42B C41B C24B 121.5(10) . . ?
C42B C41B C46B 115.9(9) . . ?
C24B C41B C46B 122.4(9) . . ?
C46C C41C C42C 116.3(10) . . ?
C46C C41C C24C 120.9(10) . . ?
C42C C41C C24C 122.8(11) . . ?
C41A C42A C43A 121.8(9) . . ?
C41A C42A H42A 119.1 . . ?
C43A C42A H42A 119.1 . . ?
C41B C42B C43B 124.2(10) . . ?
C41B C42B H42B 117.9 . . ?
C43B C42B H42B 117.9 . . ?
C43C C42C C41C 124.4(13) . . ?
C43C C42C H42C 117.8 . . ?
C41C C42C H42C 117.8 . . ?
C44A C43A C42A 122.1(8) . . ?
C44A C43A H43A 119.0 . . ?
C42A C43A H43A 119.0 . . ?
C44B C43B C42B 117.1(9) . . ?
C44B C43B H43B 121.4 . . ?
C42B C43B H43B 121.4 . . ?
C42C C43C C44C 119.7(12) . . ?
C42C C43C H43C 120.1 . . ?
C44C C43C H43C 120.1 . . ?
C43A C44A C45A 114.8(9) . . ?
C43A C44A C47A 119.4(7) . . ?
C45A C44A C47A 125.6(8) . . ?
C45B C44B C43B 117.2(9) . . ?
C45B C44B C47B 124.3(10) . . ?
C43B C44B C47B 118.5(8) . . ?
C45C C44C C47C 122.2(9) . . ?
C45C C44C C43C 115.0(9) . . ?
C47C C44C C43C 122.2(9) . . ?
C46A C45A C44A 125.6(10) . . ?
C46A C45A H45A 117.2 . . ?
C44A C45A H45A 117.2 . . ?
C44B C45B C46B 126.3(10) . . ?
C44B C45B H45B 116.8 . . ?
C46B C45B H45B 116.8 . . ?
C44C C45C C46C 123.4(10) . . ?
C44C C45C H45C 118.3 . . ?
C46C C45C H45C 118.3 . . ?
C45A C46A C41A 116.4(8) . . ?
C45A C46A H46A 121.8 . . ?
C41A C46A H46A 121.8 . . ?
C45B C46B C41B 119.2(9) . . ?
C45B C46B H46B 120.4 . . ?
C41B C46B H46B 120.4 . . ?
C41C C46C C45C 120.5(11) . . ?
C41C C46C H46C 119.7 . . ?
C45C C46C H46C 119.7 . . ?
O48A C47A O49A 124.0(8) . . ?
O48A C47A C44A 115.3(8) . . ?
O49A C47A C44A 119.4(7) . . ?
O48B C47B O49B 120.9(9) . . ?
O48B C47B C44B 125.2(10) . . ?
O49B C47B C44B 113.9(10) . . ?
O49C C47C O48C 122.4(8) . . ?
O49C C47C C44C 121.2(8) . . ?
O48C C47C C44C 116.3(9) . . ?
C47A O48A Mn1 140.5(6) . 1_665 ?
C47B O48B Mn4 133.7(7) . 1_445 ?
C47C O48C Mn3 145.0(6) . . ?
C47A O49A Mn2 130.7(5) . 1_665 ?
C47B O49B Mn3 141.8(6) . 1_445 ?
C47C O49C Mn4 128.0(6) . . ?
C61 O60 C64 105.7(11) . . ?
O60 C61 C62 107.8(11) . . ?
O60 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
O60 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.5 . . ?
C63 C62 C61 103.2(10) . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C62 C63 C64 110.1(9) . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
O60 C64 C63 100.3(9) . . ?
O60 C64 H64A 111.7 . . ?
C63 C64 H64A 111.7 . . ?
O60 C64 H64B 111.7 . . ?
C63 C64 H64B 111.7 . . ?
H64A C64 H64B 109.5 . . ?
C69 O65 C66 107.8(10) . . ?
O65 C66 C67 103.9(9) . . ?
O65 C66 H66A 111.0 . . ?
C67 C66 H66A 111.0 . . ?
O65 C66 H66B 111.0 . . ?
C67 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C66 C67 C68 103.9(10) . . ?
C66 C67 H67A 111.0 . . ?
C68 C67 H67A 111.0 . . ?
C66 C67 H67B 111.0 . . ?
C68 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
C69 C68 C67 104.7(11) . . ?
C69 C68 H68A 110.8 . . ?
C67 C68 H68A 110.8 . . ?
C69 C68 H68B 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
C68 C69 O65 106.7(10) . . ?
C68 C69 H69A 110.4 . . ?
O65 C69 H69A 110.4 . . ?
C68 C69 H69B 110.4 . . ?
O65 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
C71 O70 C74 114.0(14) . . ?
O70 C71 C72 106.3(13) . . ?
O70 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
O70 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C73 C72 C71 106.2(14) . . ?
C73 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
C73 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 114.6(15) . . ?
C72 C73 H73A 108.6 . . ?
C74 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
C74 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
O70 C74 C73 96.2(12) . . ?
O70 C74 H74A 112.5 . . ?
C73 C74 H74A 112.5 . . ?
O70 C74 H74B 112.5 . . ?
C73 C74 H74B 112.5 . . ?
H74A C74 H74B 110.0 . . ?
C76 O75 C79 113.3(15) . . ?
O75 C76 C77 102.9(14) . . ?
O75 C76 H76A 111.2 . . ?
C77 C76 H76A 111.2 . . ?
O75 C76 H76B 111.2 . . ?
C77 C76 H76B 111.2 . . ?
H76A C76 H76B 109.1 . . ?
C78 C77 C76 103.6(14) . . ?
C78 C77 H77A 111.0 . . ?
C76 C77 H77A 111.0 . . ?
C78 C77 H77B 111.0 . . ?
C76 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C77 C78 C79 113.0(13) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
O75 C79 C78 95.6(12) . . ?
O75 C79 H79A 112.6 . . ?
C78 C79 H79A 112.6 . . ?
O75 C79 H79B 112.6 . . ?
C78 C79 H79B 112.6 . . ?
H79A C79 H79B 110.1 . . ?

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
N21A C1A N11A C15A -95.7(10) . . . . ?
N21A C1A N11A N12A 66.2(10) . . . . ?
N21B C1B N11B C15B -100.6(10) . . . . ?
N21B C1B N11B N12B 63.1(9) . . . . ?
N21C C1C N11C C15C 75(2) . . . . ?
N21C C1C N11C N12C -96.8(18) . . . . ?
C15A N11A N12A C13A -6.9(10) . . . . ?
C1A N11A N12A C13A -172.0(8) . . . . ?
C15A N11A N12A Mn2 161.6(6) . . . 1_655 ?
C1A N11A N12A Mn2 -3.5(10) . . . 1_655 ?
C15B N11B N12B C13B -4.2(10) . . . . ?
C1B N11B N12B C13B -169.8(7) . . . . ?
C15B N11B N12B Mn4 163.5(6) . . . 1_455 ?
C1B N11B N12B Mn4 -2.1(9) . . . 1_455 ?
C15C N11C N12C C13C 0.1(12) . . . . ?
C1C N11C N12C C13C 174.2(10) . . . . ?
N11A N12A C13A C16A 179.8(11) . . . . ?
Mn2 N12A C13A C16A 11.9(16) 1_655 . . . ?
N11A N12A C13A C14A 1.4(11) . . . . ?
Mn2 N12A C13A C14A -166.5(6) 1_655 . . . ?
N11B N12B C13B C16B -176.1(10) . . . . ?
Mn4 N12B C13B C16B 16.6(14) 1_455 . . . ?
N11B N12B C13B C14B 0.1(10) . . . . ?
Mn4 N12B C13B C14B -167.2(6) 1_455 . . . ?
N11C N12C C13C C16C 173.9(13) . . . . ?
N11C N12C C13C C14C 1.3(14) . . . . ?
N12A C13A C14A C15A 3.6(11) . . . . ?
C16A C13A C14A C15A -174.8(11) . . . . ?
N12A C13A C14A C31A 172.6(9) . . . . ?
C16A C13A C14A C31A -5.8(17) . . . . ?
N12B C13B C14B C31B 175.5(9) . . . . ?
C16B C13B C14B C31B -8.7(18) . . . . ?
N12B C13B C14B C15B 3.2(11) . . . . ?
C16B C13B C14B C15B 179.1(11) . . . . ?
N12C C13C C14C C15C -2.4(16) . . . . ?
C16C C13C C14C C15C -172.9(18) . . . . ?
N12C C13C C14C C31C 178.1(11) . . . . ?
C16C C13C C14C C31C 8(3) . . . . ?
N12A N11A C15A C17A -177.5(10) . . . . ?
C1A N11A C15A C17A -15.5(16) . . . . ?
N12A N11A C15A C14A 9.3(10) . . . . ?
C1A N11A C15A C14A 171.2(8) . . . . ?
C31A C14A C15A N11A -176.1(9) . . . . ?
C13A C14A C15A N11A -7.5(10) . . . . ?
C31A C14A C15A C17A 10.8(18) . . . . ?
C13A C14A C15A C17A 179.4(11) . . . . ?
N12B N11B C15B C14B 6.1(10) . . . . ?
C1B N11B C15B C14B 169.2(8) . . . . ?
N12B N11B C15B C17B -175.2(9) . . . . ?
C1B N11B C15B C17B -12.1(16) . . . . ?
C31B C14B C15B N11B -177.4(10) . . . . ?
C13B C14B C15B N11B -5.4(10) . . . . ?
C31B C14B C15B C17B 3.9(17) . . . . ?
C13B C14B C15B C17B 175.9(10) . . . . ?
C31C C14C C15C N11C -178.0(12) . . . . ?
C13C C14C C15C N11C 2.6(16) . . . . ?
C31C C14C C15C C17C 1(3) . . . . ?
C13C C14C C15C C17C -178.8(12) . . . . ?
N12C N11C C15C C14C -2.0(16) . . . . ?
C1C N11C C15C C14C -174.3(13) . . . . ?
N12C N11C C15C C17C 179.2(10) . . . . ?
C1C N11C C15C C17C 6.9(18) . . . . ?
N11A C1A N21A N22A -73.4(10) . . . . ?
N11A C1A N21A C25A 111.7(10) . . . . ?
N11B C1B N21B N22B -68.5(11) . . . . ?
N11B C1B N21B C25B 106.0(10) . . . . ?
N11C C1C N21C N22C -104.2(18) . . . . ?
N11C C1C N21C C25C 74(2) . . . . ?
C1A N21A N22A C23A -175.8(8) . . . . ?
C25A N21A N22A C23A 0.1(11) . . . . ?
C1A N21A N22A Mn2 13.7(11) . . . 1_655 ?
C25A N21A N22A Mn2 -170.4(6) . . . 1_655 ?
C25B N21B N22B C23B 4.7(10) . . . . ?
C1B N21B N22B C23B 179.8(8) . . . . ?
C25B N21B N22B Mn4 -165.9(5) . . . 1_455 ?
C1B N21B N22B Mn4 9.1(10) . . . 1_455 ?
C1C N21C N22C C23C 179.0(12) . . . . ?
C25C N21C N22C C23C 0.6(15) . . . . ?
N21A N22A C23A C26A 178.4(10) . . . . ?
Mn2 N22A C23A C26A -12.4(15) 1_655 . . . ?
N21A N22A C23A C24A -5.4(11) . . . . ?
Mn2 N22A C23A C24A 163.8(7) 1_655 . . . ?
N21B N22B C23B C26B 173.9(10) . . . . ?
Mn4 N22B C23B C26B -17.3(16) 1_455 . . . ?
N21B N22B C23B C24B -3.3(12) . . . . ?
Mn4 N22B C23B C24B 165.5(7) 1_455 . . . ?
N21C N22C C23C C24C 0.0(16) . . . . ?
N21C N22C C23C C26C -179.4(13) . . . . ?
N22A C23A C24A C25A 8.6(11) . . . . ?
C26A C23A C24A C25A -175.4(11) . . . . ?
N22A C23A C24A C41A 176.8(9) . . . . ?
C26A C23A C24A C41A -7.2(17) . . . . ?
N22B C23B C24B C41B 179.3(10) . . . . ?
C26B C23B C24B C41B 2(2) . . . . ?
N22B C23B C24B C25B 0.8(12) . . . . ?
C26B C23B C24B C25B -176.3(11) . . . . ?
N22C C23C C24C C25C -0.7(18) . . . . ?
C26C C23C C24C C25C 178.6(15) . . . . ?
N22C C23C C24C C41C -179.1(12) . . . . ?
C26C C23C C24C C41C 0(2) . . . . ?
C23A C24A C25A N21A -8.5(11) . . . . ?
C41A C24A C25A N21A -176.1(9) . . . . ?
C23A C24A C25A C27A -174.2(10) . . . . ?
C41A C24A C25A C27A 18.2(18) . . . . ?
N22A N21A C25A C24A 5.6(11) . . . . ?
C1A N21A C25A C24A -179.0(9) . . . . ?
N22A N21A C25A C27A 172.9(9) . . . . ?
C1A N21A C25A C27A -11.7(15) . . . . ?
N22B N21B C25B C24B -4.1(10) . . . . ?
C1B N21B C25B C24B -179.0(8) . . . . ?
N22B N21B C25B C27B 179.8(8) . . . . ?
C1B N21B C25B C27B 4.9(14) . . . . ?
C41B C24B C25B N21B -176.7(10) . . . . ?
C23B C24B C25B N21B 1.8(10) . . . . ?
C41B C24B C25B C27B -0.6(17) . . . . ?
C23B C24B C25B C27B 177.8(9) . . . . ?
C23C C24C C25C N21C 1.0(16) . . . . ?
C41C C24C C25C N21C 179.2(11) . . . . ?
C23C C24C C25C C27C -178.5(14) . . . . ?
C41C C24C C25C C27C 0(3) . . . . ?
N22C N21C C25C C24C -1.1(16) . . . . ?
C1C N21C C25C C24C -179.3(13) . . . . ?
N22C N21C C25C C27C 178.5(13) . . . . ?
C1C N21C C25C C27C 0(2) . . . . ?
C15A C14A C31A C36A 117.7(12) . . . . ?
C13A C14A C31A C36A -48.2(15) . . . . ?
C15A C14A C31A C32A -69.4(16) . . . . ?
C13A C14A C31A C32A 124.8(13) . . . . ?
C13B C14B C31B C32B -44.7(16) . . . . ?
C15B C14B C31B C32B 125.7(12) . . . . ?
C13B C14B C31B C36B 137.6(12) . . . . ?
C15B C14B C31B C36B -52.0(16) . . . . ?
C15C C14C C31C C32C 84(2) . . . . ?
C13C C14C C31C C32C -97(2) . . . . ?
C15C C14C C31C C36C -110(3) . . . . ?
C13C C14C C31C C36C 69(3) . . . . ?
C36A C31A C32A C33A -6.3(19) . . . . ?
C14A C31A C32A C33A -179.2(10) . . . . ?
C36B C31B C32B C33B -4.2(17) . . . . ?
C14B C31B C32B C33B 178.0(10) . . . . ?
C36C C31C C32C C33C 16(3) . . . . ?
C14C C31C C32C C33C -176(2) . . . . ?
C31A C32A C33A C34A 11.1(18) . . . . ?
C31B C32B C33B C34B -4.6(17) . . . . ?
C31C C32C C33C C34C -13(3) . . . . ?
C32A C33A C34A C35A -11.3(17) . . . . ?
C32A C33A C34A C37A 172.9(10) . . . . ?
C32B C33B C34B C35B 7.8(16) . . . . ?
C32B C33B C34B C37B -170.2(9) . . . . ?
C32C C33C C34C C35C 9(3) . . . . ?
C32C C33C C34C C37C -177.3(13) . . . . ?
C33A C34A C35A C36A 6.4(15) . . . . ?
C37A C34A C35A C36A -177.8(8) . . . . ?
C33B C34B C35B C36B -2.7(16) . . . . ?
C37B C34B C35B C36B 175.1(10) . . . . ?
C33C C34C C35C C36C -14(4) . . . . ?
C37C C34C C35C C36C 173(3) . . . . ?
C32A C31A C36A C35A 1.3(17) . . . . ?
C14A C31A C36A C35A 174.3(9) . . . . ?
C34A C35A C36A C31A -0.9(15) . . . . ?
C32B C31B C36B C35B 9.4(17) . . . . ?
C14B C31B C36B C35B -172.8(10) . . . . ?
C34B C35B C36B C31B -6.3(17) . . . . ?
C32C C31C C36C C35C -18(4) . . . . ?
C14C C31C C36C C35C 174(3) . . . . ?
C34C C35C C36C C31C 20(6) . . . . ?
C33A C34A C37A O38A 9.4(14) . . . . ?
C35A C34A C37A O38A -166.8(10) . . . . ?
C33A C34A C37A O39A -174.4(9) . . . . ?
C35A C34A C37A O39A 9.4(12) . . . . ?
C35B C34B C37B O39B -169.8(10) . . . . ?
C33B C34B C37B O39B 8.0(15) . . . . ?
C35B C34B C37B O38B 11.2(15) . . . . ?
C33B C34B C37B O38B -171.0(9) . . . . ?
C35C C34C C37C O38C 170(2) . . . . ?
C33C C34C C37C O38C -2.2(17) . . . . ?
C35C C34C C37C O39C -15(3) . . . . ?
C33C C34C C37C O39C 173.0(11) . . . . ?
O39A C37A O38A Mn2 -5.1(9) . . . . ?
C34A C37A O38A Mn2 170.9(9) . . . . ?
O39B C37B O38B Mn4 -9.1(9) . . . . ?
C34B C37B O38B Mn4 169.9(8) . . . . ?
O39C C37C O38C Mn2 -2.6(15) . . . 2_665 ?
C34C C37C O38C Mn2 172.1(7) . . . 2_665 ?
O38A C37A O39A Mn1 -114.6(9) . . . . ?
C34A C37A O39A Mn1 69.0(10) . . . . ?
O38A C37A O39A Mn2 5.5(9) . . . . ?
C34A C37A O39A Mn2 -170.8(7) . . . . ?
O38B C37B O39B Mn4 10.1(10) . . . . ?
C34B C37B O39B Mn4 -168.9(8) . . . . ?
O38B C37B O39B Mn3 -116.5(9) . . . . ?
C34B C37B O39B Mn3 64.5(13) . . . . ?
O38C C37C O39C Mn1 17(2) . . . . ?
C34C C37C O39C Mn1 -158.1(9) . . . . ?
C25A C24A C41A C42A 128.2(12) . . . . ?
C23A C24A C41A C42A -37.1(16) . . . . ?
C25A C24A C41A C46A -53.5(14) . . . . ?
C23A C24A C41A C46A 141.2(10) . . . . ?
C23B C24B C41B C42B 141.2(12) . . . . ?
C25B C24B C41B C42B -40.7(16) . . . . ?
C23B C24B C41B C46B -43.6(18) . . . . ?
C25B C24B C41B C46B 134.5(11) . . . . ?
C25C C24C C41C C46C 71(2) . . . . ?
C23C C24C C41C C46C -111.5(16) . . . . ?
C25C C24C C41C C42C -108.2(19) . . . . ?
C23C C24C C41C C42C 70(2) . . . . ?
C46A C41A C42A C43A 2.0(15) . . . . ?
C24A C41A C42A C43A -179.8(10) . . . . ?
C24B C41B C42B C43B 176.8(10) . . . . ?
C46B C41B C42B C43B 1.3(15) . . . . ?
C46C C41C C42C C43C -7(3) . . . . ?
C24C C41C C42C C43C 172(2) . . . . ?
C41A C42A C43A C44A 2.9(16) . . . . ?
C41B C42B C43B C44B -1.8(15) . . . . ?
C41C C42C C43C C44C 6(3) . . . . ?
C42A C43A C44A C45A -3.0(15) . . . . ?
C42A C43A C44A C47A 171.7(9) . . . . ?
C42B C43B C44B C45B 1.2(13) . . . . ?
C42B C43B C44B C47B -176.4(8) . . . . ?
C42C C43C C44C C45C 1(3) . . . . ?
C42C C43C C44C C47C 172.2(17) . . . . ?
C43A C44A C45A C46A -1.8(15) . . . . ?
C47A C44A C45A C46A -176.1(9) . . . . ?
C43B C44B C45B C46B -0.3(15) . . . . ?
C47B C44B C45B C46B 177.2(9) . . . . ?
C47C C44C C45C C46C -177.5(11) . . . . ?
C43C C44C C45C C46C -6(2) . . . . ?
C44A C45A C46A C41A 6.4(15) . . . . ?
C42A C41A C46A C45A -6.3(14) . . . . ?
C24A C41A C46A C45A 175.4(9) . . . . ?
C44B C45B C46B C41B -0.2(16) . . . . ?
C42B C41B C46B C45B -0.3(14) . . . . ?
C24B C41B C46B C45B -175.7(10) . . . . ?
C42C C41C C46C C45C 2(2) . . . . ?
C24C C41C C46C C45C -177.2(14) . . . . ?
C44C C45C C46C C41C 5(2) . . . . ?
C43A C44A C47A O48A 26.3(14) . . . . ?
C45A C44A C47A O48A -159.6(10) . . . . ?
C43A C44A C47A O49A -165.8(10) . . . . ?
C45A C44A C47A O49A 8.3(15) . . . . ?
C45B C44B C47B O48B -162.5(10) . . . . ?
C43B C44B C47B O48B 15.0(14) . . . . ?
C45B C44B C47B O49B 19.3(13) . . . . ?
C43B C44B C47B O49B -163.1(8) . . . . ?
C45C C44C C47C O49C 20.1(16) . . . . ?
C43C C44C C47C O49C -150.9(16) . . . . ?
C45C C44C C47C O48C -162.2(11) . . . . ?
C43C C44C C47C O48C 26.8(19) . . . . ?
O49A C47A O48A Mn1 8.0(18) . . . 1_665 ?
C44A C47A O48A Mn1 175.2(7) . . . 1_665 ?
O49B C47B O48B Mn4 -14.0(14) . . . 1_445 ?
C44B C47B O48B Mn4 167.9(6) . . . 1_445 ?
O49C C47C O48C Mn3 -22.2(17) . . . . ?
C44C C47C O48C Mn3 160.2(8) . . . . ?
O48A C47A O49A Mn2 -20.5(16) . . . 1_665 ?
C44A C47A O49A Mn2 172.7(6) . . . 1_665 ?
O48B C47B O49B Mn3 -2.2(15) . . . 1_445 ?
C44B C47B O49B Mn3 176.1(6) . . . 1_445 ?
O48C C47C O49C Mn4 3.5(13) . . . . ?
C44C C47C O49C Mn4 -178.9(6) . . . . ?
C64 O60 C61 C62 32.3(16) . . . . ?
O60 C61 C62 C63 -37.3(15) . . . . ?
C61 C62 C63 C64 27.1(14) . . . . ?
C61 O60 C64 C63 -14.4(15) . . . . ?
C62 C63 C64 O60 -8.3(14) . . . . ?
C69 O65 C66 C67 -9.7(14) . . . . ?
O65 C66 C67 C68 -11.3(14) . . . . ?
C66 C67 C68 C69 30.2(15) . . . . ?
C67 C68 C69 O65 -36.9(14) . . . . ?
C66 O65 C69 C68 30.4(14) . . . . ?
C74 O70 C71 C72 18(3) . . . . ?
O70 C71 C72 C73 -11(3) . . . . ?
C71 C72 C73 C74 2(3) . . . . ?
C71 O70 C74 C73 -15(3) . . . . ?
C72 C73 C74 O70 8(3) . . . . ?
C79 O75 C76 C77 30(3) . . . . ?
O75 C76 C77 C78 -34(2) . . . . ?
C76 C77 C78 C79 28(2) . . . . ?
C76 O75 C79 C78 -13(2) . . . . ?
C77 C78 C79 O75 -10(2) . . . . ?

_refine_diff_density_max         1.374
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.144

_shelxl_version_number           2014/6


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.468 0.485 0.228 674 239 ' '
2 0.532 0.131 0.772 674 234 ' '
_platon_squeeze_details          
;
The structure contains solvent accessible voids that contain THF molecules. 
To account for the removed electron density, 6 THF molecules (40e) per 
asymmetric unit were added to the formula. 
Four independent THF molecules (two 50% occupied) were located in the 
difference map and refined giving a total of 9 per formula unit.
;
# start Validation Reply Form
_vrf_PLAT026_MnMOF-1THF          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: Despite using the MX-2 beamline of the Australian Synchrotron
the crystals was still very weakly diffracting.
;
_vrf_PLAT029_MnMOF-1THF          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the triclinic 
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT058_MnMOF-1THF          
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1THF          
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT084_MnMOF-1THF          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The sample was prone to desolvation and weakly diffracting.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(DEE)
_database_code_depnum_ccdc_archive 'CCDC 1977799'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         'C75 H66 Mn3 N12 O12, 2(C4 H10 O)'
_chemical_formula_sum            'C97 H126 Mn3 N12 O18'
_chemical_formula_weight         1912.91
_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'
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'
Mn Mn 0.3368 0.7283 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.364(3)
_cell_length_b                   12.947(3)
_cell_length_c                   30.366(6)
_cell_angle_alpha                99.40(3)
_cell_angle_beta                 97.35(3)
_cell_angle_gamma                91.57(3)
_cell_volume                     4750.4(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.162
_cell_measurement_theta_min      0.686
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53314
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         0.686
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10111
_reflns_number_total             17030
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2500
_refine_ls_R_factor_gt           0.2135
_refine_ls_restrained_S_all      2.437
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5779
_refine_ls_wR_factor_ref         0.5982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C61(H61A,H61B), C63(H63A,
 H63B), C66(H66A,H66B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C32B(H32B), C32C(H32C), C33A(H33A), C33B(H33B), C33C(H33C),
 C35A(H35A), C35B(H35B), C35C(H35C), C36A(H36A), C36B(H36B), C36C(H36C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C)
2.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,H16H,H16I), C17A(H17A,
 H17B,H17C), C17B(H17D,H17E,H17F), C17C(H17G,H17H,H17I), C26A(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F), C26C(H26G,H26H,H26I), C27A(H27A,H27B,H27C), C27B(H27D,
 H27E,H27F), C27C(H27G,H27H,H27I), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.21915(14) 0.44992(12) 0.58033(6) 0.0680(6) Uani 1 1 d . . . . .
C1A C 0.3176(10) 1.3697(9) 0.6749(4) 0.072(3) Uani 1 1 d . . . . .
H1AA H 0.2654 1.4259 0.6792 0.086 Uiso 1 1 calc R . . . .
H1AB H 0.3435 1.3515 0.7047 0.086 Uiso 1 1 calc R . . . .
C1B C 0.2057(10) 1.2291(10) -0.1749(5) 0.081(3) Uani 1 1 d . . . . .
H1BA H 0.1506 1.2813 -0.1802 0.097 Uiso 1 1 calc R . . . .
H1BB H 0.2130 1.1855 -0.2042 0.097 Uiso 1 1 calc R . . . .
C1C C 0.6073(14) 0.1303(17) 0.2570(5) 0.113(5) Uani 1 1 d . . . . .
H1CA H 0.6737 0.1629 0.2765 0.136 Uiso 1 1 calc R . . . .
H1CB H 0.6252 0.0594 0.2430 0.136 Uiso 1 1 calc R . . . .
Mn2 Mn 0.0000 0.5000 0.5000 0.0709(7) Uani 1 2 d S T P . .
Mn3 Mn 0.16701(15) 0.38512(13) -0.08117(8) 0.0812(7) Uani 1 1 d . . . . .
Mn4 Mn 0.0000 0.5000 0.0000 0.0823(8) Uani 1 2 d S T P . .
N11A N 0.2623(9) 1.2778(7) 0.6457(3) 0.074(3) Uani 1 1 d . . . . .
N11B N 0.1700(9) 1.1645(9) -0.1455(3) 0.079(3) Uani 1 1 d . . . . .
N11C N 0.5245(11) 0.1193(10) 0.2847(4) 0.092(3) Uani 1 1 d . . . . .
N12A N 0.2102(8) 1.2887(7) 0.6045(3) 0.065(2) Uani 1 1 d . . . . .
N12B N 0.1449(8) 1.2050(7) -0.1053(4) 0.070(2) Uani 1 1 d . . . . .
N12C N 0.4778(12) 0.0229(10) 0.2833(5) 0.104(4) Uani 1 1 d . . . . .
C13A C 0.1769(9) 1.1922(9) 0.5834(4) 0.070(3) Uani 1 1 d . . . . .
C13B C 0.1271(11) 1.1256(8) -0.0841(4) 0.076(3) Uani 1 1 d . . . . .
C13C C 0.4108(15) 0.0347(11) 0.3158(5) 0.099(4) Uani 1 1 d . . . . .
C14A C 0.2103(10) 1.1172(9) 0.6108(4) 0.074(3) Uani 1 1 d . . . . .
C14B C 0.1408(11) 1.0281(10) -0.1114(4) 0.078(3) Uani 1 1 d . . . . .
C14C C 0.4161(13) 0.1432(12) 0.3358(5) 0.090(4) Uani 1 1 d . . . . .
C15A C 0.2660(10) 1.1746(10) 0.6509(4) 0.074(3) Uani 1 1 d . . . . .
C15B C 0.1702(11) 1.0552(9) -0.1507(5) 0.079(3) Uani 1 1 d . . . . .
C15C C 0.4873(14) 0.1909(14) 0.3159(5) 0.097(4) Uani 1 1 d . . . . .
C16A C 0.1170(12) 1.1773(10) 0.5373(4) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.0846 1.2431 0.5318 0.125 Uiso 1 1 calc GR . . . .
H16B H 0.0591 1.1223 0.5340 0.125 Uiso 1 1 calc GR . . . .
H16C H 0.1676 1.1567 0.5154 0.125 Uiso 1 1 calc GR . . . .
C16B C 0.0981(14) 1.1429(9) -0.0364(5) 0.094(4) Uani 1 1 d . . . . .
H16D H 0.1565 1.1183 -0.0163 0.141 Uiso 1 1 calc GR . . . .
H16E H 0.0295 1.1037 -0.0358 0.141 Uiso 1 1 calc GR . . . .
H16F H 0.0896 1.2178 -0.0265 0.141 Uiso 1 1 calc GR . . . .
C16C C 0.341(2) -0.0529(17) 0.3247(8) 0.154(9) Uani 1 1 d . . . . .
H16G H 0.3601 -0.0636 0.3559 0.231 Uiso 1 1 calc GR . . . .
H16H H 0.3516 -0.1172 0.3041 0.231 Uiso 1 1 calc GR . . . .
H16I H 0.2637 -0.0355 0.3200 0.231 Uiso 1 1 calc GR . . . .
C17A C 0.3146(13) 1.1404(11) 0.6922(5) 0.089(4) Uani 1 1 d . . . . .
H17A H 0.3926 1.1611 0.6980 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.3053 1.0639 0.6888 0.134 Uiso 1 1 calc GR . . . .
H17C H 0.2785 1.1730 0.7175 0.134 Uiso 1 1 calc GR . . . .
C17B C 0.1948(17) 0.9856(14) -0.1923(6) 0.122(6) Uani 1 1 d . . . . .
H17D H 0.1795 0.9122 -0.1898 0.183 Uiso 1 1 calc GR . . . .
H17E H 0.2720 0.9960 -0.1956 0.183 Uiso 1 1 calc GR . . . .
H17F H 0.1491 1.0029 -0.2186 0.183 Uiso 1 1 calc GR . . . .
C17C C 0.5239(15) 0.3050(14) 0.3209(7) 0.114(5) Uani 1 1 d . . . . .
H17G H 0.6038 0.3118 0.3256 0.172 Uiso 1 1 calc GR . . . .
H17H H 0.4955 0.3450 0.3469 0.172 Uiso 1 1 calc GR . . . .
H17I H 0.4960 0.3322 0.2936 0.172 Uiso 1 1 calc GR . . . .
N21A N 0.4090(8) 1.4076(7) 0.6561(3) 0.066(2) Uani 1 1 d . . . . .
N21B N 0.3123(8) 1.2840(8) -0.1553(4) 0.076(3) Uani 1 1 d . . . . .
N21C N 0.5819(13) 0.1889(15) 0.2232(5) 0.115(5) Uani 1 1 d . . . . .
N22A N 0.3875(8) 1.4479(7) 0.6170(3) 0.068(2) Uani 1 1 d . . . . .
N22B N 0.3095(10) 1.3605(8) -0.1209(5) 0.095(4) Uani 1 1 d . . . . .
N22C N 0.6422(13) 0.2871(14) 0.2303(6) 0.124(5) Uani 1 1 d . . . . .
C23A C 0.4843(10) 1.4612(10) 0.6030(4) 0.076(3) Uani 1 1 d . . . . .
C23B C 0.4124(11) 1.3902(9) -0.1056(6) 0.102(5) Uani 1 1 d . . . . .
C23C C 0.5987(17) 0.337(2) 0.1967(8) 0.134(7) Uani 1 1 d . . . . .
C24A C 0.5679(10) 1.4315(9) 0.6333(4) 0.070(3) Uani 1 1 d . . . . .
C24B C 0.4845(11) 1.3310(10) -0.1306(5) 0.086(4) Uani 1 1 d . . . . .
C24C C 0.5104(14) 0.2679(13) 0.1692(7) 0.108(5) Uani 1 1 d . . . . .
C25A C 0.5207(10) 1.3975(10) 0.6676(4) 0.074(3) Uani 1 1 d . . . . .
C25B C 0.4151(10) 1.2602(10) -0.1626(4) 0.076(3) Uani 1 1 d . . . . .
C25C C 0.5098(14) 0.1806(15) 0.1883(6) 0.103(5) Uani 1 1 d . . . . .
C26A C 0.4922(11) 1.5065(12) 0.5617(5) 0.091(4) Uani 1 1 d . . . . .
H26A H 0.4600 1.4562 0.5353 0.137 Uiso 1 1 calc GR . . . .
H26B H 0.5691 1.5219 0.5594 0.137 Uiso 1 1 calc GR . . . .
H26C H 0.4527 1.5713 0.5632 0.137 Uiso 1 1 calc GR . . . .
C26B C 0.4459(14) 1.4746(17) -0.0634(10) 0.182(13) Uani 1 1 d . . . . .
H26D H 0.3996 1.5345 -0.0649 0.273 Uiso 1 1 calc GR . . . .
H26E H 0.5225 1.4978 -0.0624 0.273 Uiso 1 1 calc GR . . . .
H26F H 0.4370 1.4451 -0.0363 0.273 Uiso 1 1 calc GR . . . .
C26C C 0.642(3) 0.4447(16) 0.1915(11) 0.191(12) Uani 1 1 d . . . . .
H26G H 0.6360 0.4947 0.2190 0.286 Uiso 1 1 calc GR . . . .
H26H H 0.5982 0.4676 0.1658 0.286 Uiso 1 1 calc GR . . . .
H26I H 0.7181 0.4414 0.1863 0.286 Uiso 1 1 calc GR . . . .
C27A C 0.5657(14) 1.3543(14) 0.7071(5) 0.100(4) Uani 1 1 d . . . . .
H27A H 0.6424 1.3785 0.7157 0.151 Uiso 1 1 calc GR . . . .
H27B H 0.5605 1.2776 0.7000 0.151 Uiso 1 1 calc GR . . . .
H27C H 0.5244 1.3778 0.7320 0.151 Uiso 1 1 calc GR . . . .
C27B C 0.4382(14) 1.1787(16) -0.1964(6) 0.114(5) Uani 1 1 d . . . . .
H27D H 0.3719 1.1344 -0.2080 0.172 Uiso 1 1 calc GR . . . .
H27E H 0.4949 1.1364 -0.1838 0.172 Uiso 1 1 calc GR . . . .
H27F H 0.4640 1.2088 -0.2210 0.172 Uiso 1 1 calc GR . . . .
C27C C 0.432(2) 0.088(2) 0.1735(8) 0.167(10) Uani 1 1 d . . . . .
H27G H 0.3915 0.0932 0.1441 0.250 Uiso 1 1 calc GR . . . .
H27H H 0.3814 0.0864 0.1956 0.250 Uiso 1 1 calc GR . . . .
H27I H 0.4730 0.0241 0.1710 0.250 Uiso 1 1 calc GR . . . .
C31A C 0.2036(10) 1.0020(8) 0.5987(5) 0.076(3) Uani 1 1 d . . . . .
C31B C 0.1382(11) 0.9239(9) -0.1004(5) 0.083(4) Uani 1 1 d . . . . .
C31C C 0.3539(11) 0.1891(10) 0.3719(5) 0.081(3) Uani 1 1 d . . . . .
C32A C 0.1044(9) 0.9475(8) 0.5762(4) 0.067(3) Uani 1 1 d . . . . .
H32A H 0.0416 0.9859 0.5697 0.081 Uiso 1 1 calc R . . . .
C32B C 0.2208(12) 0.8533(9) -0.1093(6) 0.098(5) Uani 1 1 d . . . . .
H32B H 0.2802 0.8743 -0.1234 0.117 Uiso 1 1 calc R . . . .
C32C C 0.2628(19) 0.245(2) 0.3635(6) 0.148(9) Uani 1 1 d . . . . .
H32C H 0.2336 0.2470 0.3332 0.177 Uiso 1 1 calc R . . . .
C33A C 0.0989(11) 0.8404(9) 0.5639(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.0328 0.8062 0.5482 0.096 Uiso 1 1 calc R . . . .
C33B C 0.2172(11) 0.7533(8) -0.0978(5) 0.091(4) Uani 1 1 d . . . . .
H33B H 0.2731 0.7068 -0.1046 0.109 Uiso 1 1 calc R . . . .
C33C C 0.2118(15) 0.2986(14) 0.3984(6) 0.115(6) Uani 1 1 d . . . . .
H33C H 0.1475 0.3344 0.3914 0.138 Uiso 1 1 calc R . . . .
C34A C 0.1873(11) 0.7811(9) 0.5738(4) 0.076(3) Uani 1 1 d . . . . .
C34B C 0.1340(11) 0.7224(8) -0.0771(5) 0.086(4) Uani 1 1 d . . . . .
C34C C 0.2522(11) 0.3003(10) 0.4417(4) 0.076(3) Uani 1 1 d . . . . .
C35A C 0.2856(12) 0.8342(10) 0.5971(5) 0.085(4) Uani 1 1 d . . . . .
H35A H 0.3479 0.7954 0.6039 0.102 Uiso 1 1 calc R . . . .
C35B C 0.0552(11) 0.7891(9) -0.0656(5) 0.089(4) Uani 1 1 d . . . . .
H35B H 0.0007 0.7681 -0.0490 0.107 Uiso 1 1 calc R . . . .
C35C C 0.3460(12) 0.2487(12) 0.4514(5) 0.090(4) Uani 1 1 d . . . . .
H35C H 0.3763 0.2514 0.4820 0.108 Uiso 1 1 calc R . . . .
C36A C 0.2908(10) 0.9421(10) 0.6100(4) 0.079(3) Uani 1 1 d . . . . .
H36A H 0.3556 0.9758 0.6271 0.095 Uiso 1 1 calc R . . . .
C36B C 0.0538(11) 0.8889(8) -0.0781(5) 0.081(3) Uani 1 1 d . . . . .
H36B H -0.0041 0.9331 -0.0716 0.097 Uiso 1 1 calc R . . . .
C36C C 0.3983(14) 0.1916(12) 0.4169(5) 0.093(4) Uani 1 1 d . . . . .
H36C H 0.4624 0.1557 0.4241 0.112 Uiso 1 1 calc R . . . .
C37A C 0.1811(11) 0.6653(9) 0.5595(5) 0.077(3) Uani 1 1 d . . . . .
C37B C 0.1370(11) 0.6174(9) -0.0609(6) 0.086(4) Uani 1 1 d . . . . .
C37C C 0.2068(11) 0.3632(8) 0.4792(4) 0.071(3) Uani 1 1 d . . . . .
O38A O 0.1121(8) 0.6274(6) 0.5257(3) 0.084(2) Uani 1 1 d . . . . .
O38B O 0.1874(9) 0.5468(6) -0.0823(4) 0.104(3) Uani 1 1 d . . . . .
O38C O 0.1147(7) 0.4016(7) 0.4690(3) 0.084(2) Uani 1 1 d . . . . .
O39A O 0.2440(7) 0.6114(6) 0.5823(3) 0.080(2) Uani 1 1 d . . . . .
O39B O 0.0879(10) 0.6090(7) -0.0286(4) 0.102(3) Uani 1 1 d . . . . .
O39C O 0.2587(8) 0.3782(6) 0.5185(3) 0.078(2) Uani 1 1 d . . . . .
C41A C 0.6887(11) 1.4352(11) 0.6291(4) 0.078(3) Uani 1 1 d . . . . .
C41B C 0.6012(10) 1.3345(10) -0.1252(5) 0.078(3) Uani 1 1 d . . . . .
C41C C 0.4411(13) 0.2922(13) 0.1294(7) 0.102(5) Uani 1 1 d . . . . .
C42A C 0.7653(11) 1.4797(11) 0.6622(5) 0.082(3) Uani 1 1 d . . . . .
H42A H 0.7446 1.5071 0.6907 0.098 Uiso 1 1 calc R . . . .
C42B C 0.6614(11) 1.3333(11) -0.0834(5) 0.083(3) Uani 1 1 d . . . . .
H42B H 0.6232 1.3249 -0.0589 0.100 Uiso 1 1 calc R . . . .
C42C C 0.3542(19) 0.358(2) 0.1372(7) 0.141(8) Uani 1 1 d . . . . .
H42C H 0.3412 0.3801 0.1673 0.170 Uiso 1 1 calc R . . . .
C43A C 0.8788(12) 1.4872(11) 0.6560(5) 0.086(4) Uani 1 1 d . . . . .
H43A H 0.9328 1.5190 0.6798 0.103 Uiso 1 1 calc R . . . .
C43B C 0.7735(11) 1.3436(10) -0.0758(5) 0.080(3) Uani 1 1 d . . . . .
H43B H 0.8113 1.3411 -0.0468 0.096 Uiso 1 1 calc R . . . .
C43C C 0.2890(17) 0.3893(17) 0.1038(7) 0.126(6) Uani 1 1 d . . . . .
H43C H 0.2370 0.4398 0.1111 0.151 Uiso 1 1 calc R . . . .
C44A C 0.9061(11) 1.4464(11) 0.6141(5) 0.084(4) Uani 1 1 d . . . . .
C44B C 0.8315(11) 1.3578(12) -0.1114(6) 0.096(4) Uani 1 1 d . . . . .
C44C C 0.2950(11) 0.3494(10) 0.0569(6) 0.093(4) Uani 1 1 d . . . . .
C45A C 0.8263(11) 1.4011(10) 0.5792(4) 0.077(3) Uani 1 1 d . . . . .
H45A H 0.8457 1.3773 0.5501 0.092 Uiso 1 1 calc R . . . .
C45B C 0.7758(12) 1.3522(13) -0.1558(6) 0.101(5) Uani 1 1 d . . . . .
H45B H 0.8153 1.3541 -0.1805 0.121 Uiso 1 1 calc R . . . .
C45C C 0.3777(16) 0.2793(14) 0.0496(7) 0.126(7) Uani 1 1 d . . . . .
H45C H 0.3880 0.2494 0.0198 0.152 Uiso 1 1 calc R . . . .
C46A C 0.7186(11) 1.3906(10) 0.5867(5) 0.080(3) Uani 1 1 d . . . . .
H46A H 0.6654 1.3539 0.5637 0.096 Uiso 1 1 calc R . . . .
C46B C 0.6630(14) 1.3438(15) -0.1622(6) 0.108(5) Uani 1 1 d . . . . .
H46B H 0.6250 1.3442 -0.1914 0.129 Uiso 1 1 calc R . . . .
C46C C 0.4438(15) 0.2539(15) 0.0857(7) 0.116(6) Uani 1 1 d . . . . .
H46C H 0.4970 0.2041 0.0792 0.139 Uiso 1 1 calc R . . . .
C47A C 1.0228(10) 1.4595(9) 0.6049(5) 0.071(3) Uani 1 1 d . . . . .
C47B C 0.9520(11) 1.3718(10) -0.1038(6) 0.085(4) Uani 1 1 d . . . . .
C47C C 0.2262(11) 0.3854(9) 0.0187(6) 0.088(4) Uani 1 1 d . . . . .
O48A O 1.0952(8) 1.4861(8) 0.6364(3) 0.089(2) Uani 1 1 d . . . . .
O48B O 0.9995(8) 1.3840(6) -0.0626(4) 0.087(3) Uani 1 1 d . . . . .
O48C O 0.1411(8) 0.4295(7) 0.0291(4) 0.099(3) Uani 1 1 d . . . . .
O49A O 1.0404(6) 1.4375(6) 0.5641(3) 0.071(2) Uani 1 1 d . . . . .
O49B O 1.0073(8) 1.3725(9) -0.1355(4) 0.104(3) Uani 1 1 d . . . . .
O49C O 0.2534(9) 0.3645(7) -0.0205(4) 0.097(3) Uani 1 1 d . . . . .
C60 C 0.5838(18) 0.8912(16) 0.0651(7) 0.132(7) Uani 1 1 d . . . . .
H60A H 0.5896 0.9628 0.0821 0.198 Uiso 1 1 calc GR . . . .
H60B H 0.6483 0.8784 0.0497 0.198 Uiso 1 1 calc GR . . . .
H60C H 0.5792 0.8412 0.0859 0.198 Uiso 1 1 calc GR . . . .
C61 C 0.4830(18) 0.8776(13) 0.0309(8) 0.129(7) Uani 1 1 d . . . . .
H61A H 0.4963 0.9067 0.0038 0.155 Uiso 1 1 calc R . . . .
H61B H 0.4597 0.8025 0.0218 0.155 Uiso 1 1 calc R . . . .
O62 O 0.4041(10) 0.9329(10) 0.0528(5) 0.124(4) Uani 1 1 d . . . . .
C63 C 0.298(2) 0.9285(17) 0.0284(9) 0.147(8) Uani 1 1 d . . . . .
H63A H 0.2972 0.9749 0.0055 0.177 Uiso 1 1 calc R . . . .
H63B H 0.2785 0.8560 0.0127 0.177 Uiso 1 1 calc R . . . .
C64 C 0.224(2) 0.961(3) 0.0580(13) 0.25(2) Uani 1 1 d . . . . .
H64A H 0.1502 0.9327 0.0444 0.369 Uiso 1 1 calc GR . . . .
H64B H 0.2244 1.0373 0.0641 0.369 Uiso 1 1 calc GR . . . .
H64C H 0.2434 0.9343 0.0863 0.369 Uiso 1 1 calc GR . . . .
C65 C 0.5454(13) 0.8359(12) 0.4334(5) 0.097(4) Uani 1 1 d . . . . .
H65A H 0.5256 0.7701 0.4125 0.145 Uiso 1 1 calc GR . . . .
H65B H 0.6190 0.8326 0.4493 0.145 Uiso 1 1 calc GR . . . .
H65C H 0.5439 0.8943 0.4165 0.145 Uiso 1 1 calc GR . . . .
C66 C 0.4652(12) 0.8525(13) 0.4670(5) 0.094(4) Uani 1 1 d . . . . .
H66A H 0.4457 0.7851 0.4761 0.113 Uiso 1 1 calc R . . . .
H66B H 0.4976 0.9017 0.4942 0.113 Uiso 1 1 calc R . . . .
O67 O 0.3727(8) 0.8934(8) 0.4465(3) 0.097(3) Uani 1 1 d . . . . .
C68 C 0.2875(13) 0.9087(14) 0.4734(6) 0.109(5) Uani 1 1 d . . . . .
H68A H 0.3107 0.9624 0.5004 0.130 Uiso 1 1 calc R . . . .
H68B H 0.2677 0.8425 0.4834 0.130 Uiso 1 1 calc R . . . .
C69 C 0.1940(16) 0.9434(19) 0.4457(7) 0.136(7) Uani 1 1 d . . . . .
H69A H 0.2082 1.0162 0.4422 0.204 Uiso 1 1 calc GR . . . .
H69B H 0.1284 0.9384 0.4604 0.204 Uiso 1 1 calc GR . . . .
H69C H 0.1830 0.8986 0.4160 0.204 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 N12A 2.327(8) 1_545 ?
Mn1 N22A 2.234(10) 1_545 ?
Mn1 O39A 2.095(7) . ?
Mn1 O39C 2.078(9) . ?
Mn1 C47A 2.629(13) 1_445 ?
Mn1 O48A 2.432(10) 1_445 ?
Mn1 O49A 2.197(8) 1_445 ?
C1A N11A 1.457(15) . ?
C1A N21A 1.438(14) . ?
C1B N11B 1.418(15) . ?
C1B N21B 1.486(16) . ?
C1C N11C 1.42(2) . ?
C1C N21C 1.38(2) . ?
Mn2 O38A 2.104(9) 2_566 ?
Mn2 O38A 2.104(9) . ?
Mn2 O38C 2.137(8) . ?
Mn2 O38C 2.137(8) 2_566 ?
Mn2 O49A 2.233(8) 2_676 ?
Mn2 O49A 2.233(8) 1_445 ?
Mn3 N12B 2.324(9) 1_545 ?
Mn3 N22B 2.260(12) 1_545 ?
Mn3 O38B 2.108(8) . ?
Mn3 O48B 2.215(10) 1_445 ?
Mn3 O49B 2.388(11) 1_445 ?
Mn3 O49C 2.069(12) . ?
Mn4 O39B 2.119(10) 2_565 ?
Mn4 O39B 2.119(10) . ?
Mn4 O48B 2.221(11) 1_445 ?
Mn4 O48B 2.221(11) 2_675 ?
Mn4 O48C 2.148(10) 2_565 ?
Mn4 O48C 2.148(10) . ?
N11A N12A 1.362(13) . ?
N11A C15A 1.372(15) . ?
N11B N12B 1.326(14) . ?
N11B C15B 1.399(16) . ?
N11C N12C 1.353(19) . ?
N11C C15C 1.347(18) . ?
N12A Mn1 2.327(8) 1_565 ?
N12A C13A 1.337(15) . ?
N12B Mn3 2.324(9) 1_565 ?
N12B C13B 1.327(14) . ?
N12C C13C 1.36(2) . ?
C13A C14A 1.415(15) . ?
C13A C16A 1.478(18) . ?
C13B C14B 1.420(17) . ?
C13B C16B 1.517(19) . ?
C13C C14C 1.43(2) . ?
C13C C16C 1.49(3) . ?
C14A C15A 1.404(18) . ?
C14A C31A 1.474(17) . ?
C14B C15B 1.386(18) . ?
C14B C31B 1.442(18) . ?
C14C C15C 1.32(2) . ?
C14C C31C 1.47(2) . ?
C15A C17A 1.462(17) . ?
C15B C17B 1.50(2) . ?
C15C C17C 1.51(2) . ?
N21A N22A 1.372(13) . ?
N21A C25A 1.396(16) . ?
N21B N22B 1.321(16) . ?
N21B C25B 1.353(17) . ?
N21C N22C 1.43(2) . ?
N21C C25C 1.28(2) . ?
N22A Mn1 2.234(10) 1_565 ?
N22A C23A 1.336(15) . ?
N22B Mn3 2.260(12) 1_565 ?
N22B C23B 1.321(18) . ?
N22C C23C 1.36(3) . ?
C23A C24A 1.399(18) . ?
C23A C26A 1.480(18) . ?
C23B C24B 1.407(19) . ?
C23B C26B 1.54(2) . ?
C23C C24C 1.47(3) . ?
C23C C26C 1.52(3) . ?
C24A C25A 1.382(17) . ?
C24A C41A 1.514(18) . ?
C24B C25B 1.406(19) . ?
C24B C41B 1.430(18) . ?
C24C C25C 1.35(2) . ?
C24C C41C 1.47(3) . ?
C25A C27A 1.458(19) . ?
C25B C27B 1.41(2) . ?
C25C C27C 1.48(3) . ?
C31A C32A 1.432(17) . ?
C31A C36A 1.386(17) . ?
C31B C32B 1.413(17) . ?
C31B C36B 1.415(16) . ?
C31C C32C 1.37(2) . ?
C31C C36C 1.40(2) . ?
C32A C33A 1.374(16) . ?
C32B C33B 1.395(16) . ?
C32C C33C 1.40(2) . ?
C33A C34A 1.383(17) . ?
C33B C34B 1.356(18) . ?
C33C C34C 1.34(2) . ?
C34A C35A 1.42(2) . ?
C34A C37A 1.487(18) . ?
C34B C35B 1.361(17) . ?
C34B C37B 1.519(15) . ?
C34C C35C 1.377(17) . ?
C34C C37C 1.470(18) . ?
C35A C36A 1.386(19) . ?
C35B C36B 1.405(16) . ?
C35C C36C 1.418(19) . ?
C37A O38A 1.270(16) . ?
C37A O39A 1.273(15) . ?
C37B O38B 1.259(16) . ?
C37B O39B 1.234(17) . ?
C37C O38C 1.278(15) . ?
C37C O39C 1.264(15) . ?
C41A C42A 1.334(19) . ?
C41A C46A 1.421(19) . ?
C41B C42B 1.388(19) . ?
C41B C46B 1.46(2) . ?
C41C C42C 1.40(3) . ?
C41C C46C 1.34(2) . ?
C42A C43A 1.443(19) . ?
C42B C43B 1.374(19) . ?
C42C C43C 1.34(3) . ?
C43A C44A 1.382(18) . ?
C43B C44B 1.40(2) . ?
C43C C44C 1.45(3) . ?
C44A C45A 1.39(2) . ?
C44A C47A 1.516(18) . ?
C44B C45B 1.42(2) . ?
C44B C47B 1.48(2) . ?
C44C C45C 1.40(2) . ?
C44C C47C 1.49(2) . ?
C45A C46A 1.385(18) . ?
C45B C46B 1.38(2) . ?
C45C C46C 1.37(3) . ?
C47A Mn1 2.629(12) 1_665 ?
C47A O48A 1.222(16) . ?
C47A O49A 1.271(14) . ?
C47B O48B 1.296(17) . ?
C47B O49B 1.250(18) . ?
C47C O48C 1.262(17) . ?
C47C O49C 1.268(19) . ?
O48A Mn1 2.432(10) 1_665 ?
O48B Mn3 2.215(10) 1_665 ?
O48B Mn4 2.221(11) 1_665 ?
O49A Mn1 2.197(8) 1_665 ?
O49A Mn2 2.233(8) 1_665 ?
O49B Mn3 2.388(11) 1_665 ?
C60 C61 1.50(3) . ?
C61 O62 1.40(2) . ?
O62 C63 1.41(2) . ?
C63 C64 1.40(3) . ?
C65 C66 1.51(2) . ?
C66 O67 1.391(17) . ?
O67 C68 1.413(17) . ?
C68 C69 1.47(3) . ?

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
N12A Mn1 C47A 81.6(3) 1_545 1_445 ?
N12A Mn1 O48A 79.3(3) 1_545 1_445 ?
N22A Mn1 N12A 79.3(3) 1_545 1_545 ?
N22A Mn1 C47A 134.4(4) 1_545 1_445 ?
N22A Mn1 O48A 107.7(3) 1_545 1_445 ?
O39A Mn1 N12A 160.3(4) . 1_545 ?
O39A Mn1 N22A 88.9(3) . 1_545 ?
O39A Mn1 C47A 96.0(3) . 1_445 ?
O39A Mn1 O48A 89.4(3) . 1_445 ?
O39A Mn1 O49A 98.9(3) . 1_445 ?
O39C Mn1 N12A 90.8(3) . 1_545 ?
O39C Mn1 N22A 94.9(4) . 1_545 ?
O39C Mn1 O39A 106.0(3) . . ?
O39C Mn1 C47A 126.4(4) . 1_445 ?
O39C Mn1 O48A 153.0(4) . 1_445 ?
O39C Mn1 O49A 98.6(4) . 1_445 ?
O48A Mn1 C47A 27.6(3) 1_445 1_445 ?
O49A Mn1 N12A 88.4(3) 1_445 1_545 ?
O49A Mn1 N22A 161.8(3) 1_445 1_545 ?
O49A Mn1 C47A 28.8(3) 1_445 1_445 ?
O49A Mn1 O48A 56.4(3) 1_445 1_445 ?
N21A C1A N11A 111.5(10) . . ?
N11B C1B N21B 110.8(11) . . ?
N21C C1C N11C 115.9(14) . . ?
O38A Mn2 O38A 180.0 . 2_566 ?
O38A Mn2 O38C 84.3(4) 2_566 . ?
O38A Mn2 O38C 95.7(4) 2_566 2_566 ?
O38A Mn2 O38C 84.3(4) . 2_566 ?
O38A Mn2 O38C 95.7(4) . . ?
O38A Mn2 O49A 90.8(3) . 2_676 ?
O38A Mn2 O49A 89.2(3) . 1_445 ?
O38A Mn2 O49A 90.8(3) 2_566 1_445 ?
O38A Mn2 O49A 89.2(3) 2_566 2_676 ?
O38C Mn2 O38C 180.0 . 2_566 ?
O38C Mn2 O49A 89.3(3) . 2_676 ?
O38C Mn2 O49A 90.7(3) 2_566 2_676 ?
O38C Mn2 O49A 89.3(3) 2_566 1_445 ?
O38C Mn2 O49A 90.7(3) . 1_445 ?
O49A Mn2 O49A 180.0(2) 2_676 1_445 ?
N12B Mn3 O49B 78.5(4) 1_545 1_445 ?
N22B Mn3 N12B 80.3(4) 1_545 1_545 ?
N22B Mn3 O49B 106.1(5) 1_545 1_445 ?
O38B Mn3 N12B 161.0(4) . 1_545 ?
O38B Mn3 N22B 87.9(4) . 1_545 ?
O38B Mn3 O48B 98.3(3) . 1_445 ?
O38B Mn3 O49B 90.7(4) . 1_445 ?
O48B Mn3 N12B 89.0(3) 1_445 1_545 ?
O48B Mn3 N22B 162.0(5) 1_445 1_545 ?
O48B Mn3 O49B 57.2(4) 1_445 1_445 ?
O49C Mn3 N12B 91.4(4) . 1_545 ?
O49C Mn3 N22B 95.4(5) . 1_545 ?
O49C Mn3 O38B 104.6(4) . . ?
O49C Mn3 O48B 99.3(4) . 1_445 ?
O49C Mn3 O49B 154.1(4) . 1_445 ?
O39B Mn4 O39B 180.0 . 2_565 ?
O39B Mn4 O48B 90.7(4) 2_565 1_445 ?
O39B Mn4 O48B 90.7(4) . 2_675 ?
O39B Mn4 O48B 89.3(4) 2_565 2_675 ?
O39B Mn4 O48B 89.3(4) . 1_445 ?
O39B Mn4 O48C 84.1(4) . 2_565 ?
O39B Mn4 O48C 84.1(4) 2_565 . ?
O39B Mn4 O48C 95.9(4) 2_565 2_565 ?
O39B Mn4 O48C 95.9(4) . . ?
O48B Mn4 O48B 180.0(6) 1_445 2_675 ?
O48C Mn4 O48B 91.3(4) . 2_675 ?
O48C Mn4 O48B 88.7(4) 2_565 2_675 ?
O48C Mn4 O48B 91.3(4) 2_565 1_445 ?
O48C Mn4 O48B 88.7(4) . 1_445 ?
O48C Mn4 O48C 180.0 2_565 . ?
N12A N11A C1A 118.8(8) . . ?
N12A N11A C15A 111.8(9) . . ?
C15A N11A C1A 128.7(10) . . ?
N12B N11B C1B 121.4(11) . . ?
N12B N11B C15B 110.8(9) . . ?
C15B N11B C1B 127.3(11) . . ?
N12C N11C C1C 118.6(13) . . ?
C15C N11C C1C 129.8(16) . . ?
C15C N11C N12C 111.5(13) . . ?
N11A N12A Mn1 119.9(6) . 1_565 ?
C13A N12A Mn1 132.8(7) . 1_565 ?
C13A N12A N11A 106.4(8) . . ?
N11B N12B Mn3 119.3(7) . 1_565 ?
N11B N12B C13B 107.2(9) . . ?
C13B N12B Mn3 132.6(9) . 1_565 ?
N11C N12C C13C 105.4(11) . . ?
N12A C13A C14A 110.3(10) . . ?
N12A C13A C16A 119.6(9) . . ?
C14A C13A C16A 130.0(11) . . ?
N12B C13B C14B 111.1(11) . . ?
N12B C13B C16B 121.9(10) . . ?
C14B C13B C16B 127.0(10) . . ?
N12C C13C C14C 108.2(14) . . ?
N12C C13C C16C 123.1(15) . . ?
C14C C13C C16C 128.6(16) . . ?
C13A C14A C31A 128.3(12) . . ?
C15A C14A C13A 105.8(11) . . ?
C15A C14A C31A 125.3(11) . . ?
C13B C14B C31B 129.4(12) . . ?
C15B C14B C13B 104.3(11) . . ?
C15B C14B C31B 125.9(12) . . ?
C13C C14C C31C 125.3(15) . . ?
C15C C14C C13C 106.3(14) . . ?
C15C C14C C31C 128.3(14) . . ?
N11A C15A C14A 105.6(10) . . ?
N11A C15A C17A 123.5(12) . . ?
C14A C15A C17A 130.8(12) . . ?
N11B C15B C17B 124.2(12) . . ?
C14B C15B N11B 106.6(11) . . ?
C14B C15B C17B 129.2(13) . . ?
N11C C15C C17C 120.0(15) . . ?
C14C C15C N11C 108.5(16) . . ?
C14C C15C C17C 131.4(14) . . ?
N22A N21A C1A 117.7(9) . . ?
N22A N21A C25A 111.6(8) . . ?
C25A N21A C1A 130.1(10) . . ?
N22B N21B C1B 115.7(11) . . ?
N22B N21B C25B 113.0(11) . . ?
C25B N21B C1B 130.6(12) . . ?
C1C N21C N22C 113.8(16) . . ?
C25C N21C C1C 135.2(19) . . ?
C25C N21C N22C 110.7(16) . . ?
N21A N22A Mn1 122.9(6) . 1_565 ?
C23A N22A Mn1 129.9(8) . 1_565 ?
C23A N22A N21A 105.7(9) . . ?
N21B N22B Mn3 124.1(8) . 1_565 ?
N21B N22B C23B 105.9(11) . . ?
C23B N22B Mn3 125.6(11) . 1_565 ?
C23C N22C N21C 105.3(16) . . ?
N22A C23A C24A 110.4(10) . . ?
N22A C23A C26A 120.5(11) . . ?
C24A C23A C26A 129.1(11) . . ?
N22B C23B C24B 111.5(13) . . ?
N22B C23B C26B 122.8(13) . . ?
C24B C23B C26B 125.6(13) . . ?
N22C C23C C24C 107.5(19) . . ?
N22C C23C C26C 122(2) . . ?
C24C C23C C26C 130(2) . . ?
C23A C24A C41A 126.1(11) . . ?
C25A C24A C23A 107.8(11) . . ?
C25A C24A C41A 126.0(11) . . ?
C23B C24B C41B 130.4(14) . . ?
C25B C24B C23B 103.8(12) . . ?
C25B C24B C41B 125.7(12) . . ?
C23C C24C C41C 125.4(17) . . ?
C25C C24C C23C 105.0(17) . . ?
C25C C24C C41C 129.6(17) . . ?
N21A C25A C27A 122.9(11) . . ?
C24A C25A N21A 104.4(10) . . ?
C24A C25A C27A 132.7(13) . . ?
N21B C25B C24B 105.7(12) . . ?
N21B C25B C27B 123.1(13) . . ?
C24B C25B C27B 131.2(13) . . ?
N21C C25C C24C 111.5(18) . . ?
N21C C25C C27C 122.8(19) . . ?
C24C C25C C27C 125.6(18) . . ?
C32A C31A C14A 120.8(10) . . ?
C36A C31A C14A 121.8(11) . . ?
C36A C31A C32A 117.4(10) . . ?
C32B C31B C14B 122.4(11) . . ?
C32B C31B C36B 116.4(10) . . ?
C36B C31B C14B 121.1(10) . . ?
C32C C31C C14C 122.2(13) . . ?
C32C C31C C36C 117.8(13) . . ?
C36C C31C C14C 119.1(12) . . ?
C33A C32A C31A 120.8(10) . . ?
C33B C32B C31B 121.4(11) . . ?
C31C C32C C33C 121.8(17) . . ?
C32A C33A C34A 121.6(12) . . ?
C34B C33B C32B 120.2(11) . . ?
C34C C33C C32C 121.1(15) . . ?
C33A C34A C35A 118.1(11) . . ?
C33A C34A C37A 121.1(12) . . ?
C35A C34A C37A 120.7(11) . . ?
C33B C34B C35B 120.9(10) . . ?
C33B C34B C37B 119.4(11) . . ?
C35B C34B C37B 119.1(11) . . ?
C33C C34C C35C 118.8(13) . . ?
C33C C34C C37C 122.7(12) . . ?
C35C C34C C37C 118.2(12) . . ?
C36A C35A C34A 120.3(11) . . ?
C34B C35B C36B 120.4(11) . . ?
C34C C35C C36C 121.5(13) . . ?
C35A C36A C31A 121.6(12) . . ?
C35B C36B C31B 120.5(11) . . ?
C31C C36C C35C 118.9(13) . . ?
O38A C37A C34A 117.3(11) . . ?
O38A C37A O39A 124.7(11) . . ?
O39A C37A C34A 118.0(13) . . ?
O38B C37B C34B 116.8(12) . . ?
O39B C37B C34B 116.8(11) . . ?
O39B C37B O38B 126.4(11) . . ?
O38C C37C C34C 115.8(12) . . ?
O39C C37C C34C 120.5(11) . . ?
O39C C37C O38C 123.6(11) . . ?
C37A O38A Mn2 142.9(8) . . ?
C37B O38B Mn3 125.0(9) . . ?
C37C O38C Mn2 139.8(9) . . ?
C37A O39A Mn1 123.8(9) . . ?
C37B O39B Mn4 142.8(9) . . ?
C37C O39C Mn1 132.5(8) . . ?
C42A C41A C24A 123.6(12) . . ?
C42A C41A C46A 119.9(13) . . ?
C46A C41A C24A 116.5(12) . . ?
C24B C41B C46B 122.4(13) . . ?
C42B C41B C24B 121.0(12) . . ?
C42B C41B C46B 116.6(12) . . ?
C42C C41C C24C 117.3(17) . . ?
C46C C41C C24C 128.6(15) . . ?
C46C C41C C42C 113.9(17) . . ?
C41A C42A C43A 121.8(13) . . ?
C43B C42B C41B 123.2(12) . . ?
C43C C42C C41C 123(2) . . ?
C44A C43A C42A 117.6(13) . . ?
C42B C43B C44B 119.3(13) . . ?
C42C C43C C44C 122(2) . . ?
C43A C44A C45A 120.9(13) . . ?
C43A C44A C47A 119.5(13) . . ?
C45A C44A C47A 119.5(12) . . ?
C43B C44B C45B 120.4(14) . . ?
C43B C44B C47B 120.4(15) . . ?
C45B C44B C47B 119.1(14) . . ?
C43C C44C C47C 123.8(14) . . ?
C45C C44C C43C 114.4(16) . . ?
C45C C44C C47C 121.7(17) . . ?
C46A C45A C44A 120.4(12) . . ?
C46B C45B C44B 118.6(14) . . ?
C46C C45C C44C 119.6(19) . . ?
C45A C46A C41A 119.3(12) . . ?
C45B C46B C41B 121.4(15) . . ?
C41C C46C C45C 126.7(17) . . ?
C44A C47A Mn1 170.1(9) . 1_665 ?
O48A C47A Mn1 67.2(7) . 1_665 ?
O48A C47A C44A 119.4(12) . . ?
O48A C47A O49A 123.4(12) . . ?
O49A C47A Mn1 56.4(6) . 1_665 ?
O49A C47A C44A 117.2(12) . . ?
O48B C47B C44B 117.4(13) . . ?
O49B C47B C44B 122.3(16) . . ?
O49B C47B O48B 120.3(13) . . ?
O48C C47C C44C 114.7(16) . . ?
O48C C47C O49C 126.2(15) . . ?
O49C C47C C44C 119.0(13) . . ?
C47A O48A Mn1 85.2(8) . 1_665 ?
Mn3 O48B Mn4 107.7(4) 1_665 1_665 ?
C47B O48B Mn3 94.5(8) . 1_665 ?
C47B O48B Mn4 136.8(8) . 1_665 ?
C47C O48C Mn4 141.4(11) . . ?
Mn1 O49A Mn2 106.7(3) 1_665 1_665 ?
C47A O49A Mn1 94.8(8) . 1_665 ?
C47A O49A Mn2 138.0(7) . 1_665 ?
C47B O49B Mn3 87.8(9) . 1_665 ?
C47C O49C Mn3 128.7(10) . . ?
O62 C61 C60 104.8(18) . . ?
C61 O62 C63 116.4(18) . . ?
C64 C63 O62 109(3) . . ?
O67 C66 C65 107.7(12) . . ?
C66 O67 C68 114.2(13) . . ?
O67 C68 C69 107.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N12A C13A C14A 167.1(8) 1_565 . . . ?
Mn1 N12A C13A C16A -11.4(17) 1_565 . . . ?
Mn1 N22A C23A C24A -167.2(8) 1_565 . . . ?
Mn1 N22A C23A C26A 15.4(18) 1_565 . . . ?
Mn1 C47A O49A Mn2 -121.6(10) 1_665 . . 1_665 ?
C1A N11A N12A Mn1 3.4(14) . . . 1_565 ?
C1A N11A N12A C13A 173.8(10) . . . . ?
C1A N11A C15A C14A -172.4(11) . . . . ?
C1A N11A C15A C17A 11(2) . . . . ?
C1A N21A N22A Mn1 -2.9(13) . . . 1_565 ?
C1A N21A N22A C23A -170.3(10) . . . . ?
C1A N21A C25A C24A 169.2(11) . . . . ?
C1A N21A C25A C27A -8(2) . . . . ?
C1B N11B N12B Mn3 -2.6(15) . . . 1_565 ?
C1B N11B N12B C13B -172.8(11) . . . . ?
C1B N11B C15B C14B 172.9(12) . . . . ?
C1B N11B C15B C17B -9(2) . . . . ?
C1B N21B N22B Mn3 15.2(15) . . . 1_565 ?
C1B N21B N22B C23B 173.0(11) . . . . ?
C1B N21B C25B C24B -172.0(11) . . . . ?
C1B N21B C25B C27B 8(2) . . . . ?
C1C N11C N12C C13C 174.3(13) . . . . ?
C1C N11C C15C C14C -174.9(14) . . . . ?
C1C N11C C15C C17C 9(3) . . . . ?
C1C N21C N22C C23C -173.9(16) . . . . ?
C1C N21C C25C C24C 171.4(18) . . . . ?
C1C N21C C25C C27C -5(3) . . . . ?
Mn3 N12B C13B C14B -168.5(9) 1_565 . . . ?
Mn3 N12B C13B C16B 10.5(19) 1_565 . . . ?
Mn3 N22B C23B C24B 157.1(10) 1_565 . . . ?
Mn3 N22B C23B C26B -19(2) 1_565 . . . ?
N11A C1A N21A N22A 66.2(13) . . . . ?
N11A C1A N21A C25A -103.7(13) . . . . ?
N11A N12A C13A C14A -1.5(13) . . . . ?
N11A N12A C13A C16A -180.0(11) . . . . ?
N11B C1B N21B N22B -72.3(14) . . . . ?
N11B C1B N21B C25B 97.4(15) . . . . ?
N11B N12B C13B C14B -0.1(14) . . . . ?
N11B N12B C13B C16B 178.9(13) . . . . ?
N11C C1C N21C N22C 110.6(18) . . . . ?
N11C C1C N21C C25C -62(3) . . . . ?
N11C N12C C13C C14C 2.0(18) . . . . ?
N11C N12C C13C C16C 178.2(19) . . . . ?
N12A N11A C15A C14A -1.5(14) . . . . ?
N12A N11A C15A C17A -178.4(12) . . . . ?
N12A C13A C14A C15A 0.6(14) . . . . ?
N12A C13A C14A C31A -171.3(12) . . . . ?
N12B N11B C15B C14B 1.5(15) . . . . ?
N12B N11B C15B C17B 179.7(14) . . . . ?
N12B C13B C14B C15B 1.0(16) . . . . ?
N12B C13B C14B C31B 174.4(13) . . . . ?
N12C N11C C15C C14C 0.4(18) . . . . ?
N12C N11C C15C C17C -176.2(14) . . . . ?
N12C C13C C14C C15C -1.8(19) . . . . ?
N12C C13C C14C C31C 178.8(13) . . . . ?
C13A C14A C15A N11A 0.6(14) . . . . ?
C13A C14A C15A C17A 177.1(14) . . . . ?
C13A C14A C31A C32A -48.6(19) . . . . ?
C13A C14A C31A C36A 134.0(14) . . . . ?
C13B C14B C15B N11B -1.4(15) . . . . ?
C13B C14B C15B C17B -179.6(16) . . . . ?
C13B C14B C31B C32B -130.1(17) . . . . ?
C13B C14B C31B C36B 47(2) . . . . ?
C13C C14C C15C N11C 0.9(18) . . . . ?
C13C C14C C15C C17C 176.9(18) . . . . ?
C13C C14C C31C C32C -103(2) . . . . ?
C13C C14C C31C C36C 88.3(19) . . . . ?
C14A C31A C32A C33A 178.4(12) . . . . ?
C14A C31A C36A C35A -177.6(12) . . . . ?
C14B C31B C32B C33B 179.2(15) . . . . ?
C14B C31B C36B C35B -176.8(14) . . . . ?
C14C C31C C32C C33C -172(2) . . . . ?
C14C C31C C36C C35C 171.2(15) . . . . ?
C15A N11A N12A Mn1 -168.4(8) . . . 1_565 ?
C15A N11A N12A C13A 1.9(13) . . . . ?
C15A C14A C31A C32A 140.9(13) . . . . ?
C15A C14A C31A C36A -36(2) . . . . ?
C15B N11B N12B Mn3 169.4(8) . . . 1_565 ?
C15B N11B N12B C13B -0.9(14) . . . . ?
C15B C14B C31B C32B 42(2) . . . . ?
C15B C14B C31B C36B -140.7(15) . . . . ?
C15C N11C N12C C13C -1.5(18) . . . . ?
C15C C14C C31C C32C 78(3) . . . . ?
C15C C14C C31C C36C -91.0(19) . . . . ?
C16A C13A C14A C15A 178.8(13) . . . . ?
C16A C13A C14A C31A 7(2) . . . . ?
C16B C13B C14B C15B -178.0(14) . . . . ?
C16B C13B C14B C31B -5(2) . . . . ?
C16C C13C C14C C15C -178(2) . . . . ?
C16C C13C C14C C31C 3(3) . . . . ?
N21A C1A N11A N12A -65.8(14) . . . . ?
N21A C1A N11A C15A 104.4(14) . . . . ?
N21A N22A C23A C24A -1.1(13) . . . . ?
N21A N22A C23A C26A -178.5(12) . . . . ?
N21B C1B N11B N12B 64.9(15) . . . . ?
N21B C1B N11B C15B -105.6(15) . . . . ?
N21B N22B C23B C24B -0.3(16) . . . . ?
N21B N22B C23B C26B -176.5(19) . . . . ?
N21C C1C N11C N12C 114.4(19) . . . . ?
N21C C1C N11C C15C -71(2) . . . . ?
N21C N22C C23C C24C 0(2) . . . . ?
N21C N22C C23C C26C -179(2) . . . . ?
N22A N21A C25A C24A -1.2(13) . . . . ?
N22A N21A C25A C27A -178.5(12) . . . . ?
N22A C23A C24A C25A 0.4(15) . . . . ?
N22A C23A C24A C41A -180.0(11) . . . . ?
N22B N21B C25B C24B -2.1(14) . . . . ?
N22B N21B C25B C27B 177.7(14) . . . . ?
N22B C23B C24B C25B -0.9(17) . . . . ?
N22B C23B C24B C41B -178.2(13) . . . . ?
N22C N21C C25C C24C -1(2) . . . . ?
N22C N21C C25C C27C -178(2) . . . . ?
N22C C23C C24C C25C -1(2) . . . . ?
N22C C23C C24C C41C 179.4(17) . . . . ?
C23A C24A C25A N21A 0.5(14) . . . . ?
C23A C24A C25A C27A 177.5(15) . . . . ?
C23A C24A C41A C42A 129.7(15) . . . . ?
C23A C24A C41A C46A -48.6(18) . . . . ?
C23B C24B C25B N21B 1.8(14) . . . . ?
C23B C24B C25B C27B -178.0(16) . . . . ?
C23B C24B C41B C42B 49(2) . . . . ?
C23B C24B C41B C46B -128.5(18) . . . . ?
C23C C24C C25C N21C 2(2) . . . . ?
C23C C24C C25C C27C 178(2) . . . . ?
C23C C24C C41C C42C -80(3) . . . . ?
C23C C24C C41C C46C 106(3) . . . . ?
C24A C41A C42A C43A -176.1(12) . . . . ?
C24A C41A C46A C45A 173.4(11) . . . . ?
C24B C41B C42B C43B -175.5(13) . . . . ?
C24B C41B C46B C45B 176.8(15) . . . . ?
C24C C41C C42C C43C 177(2) . . . . ?
C24C C41C C46C C45C -180(2) . . . . ?
C25A N21A N22A Mn1 168.8(7) . . . 1_565 ?
C25A N21A N22A C23A 1.4(13) . . . . ?
C25A C24A C41A C42A -51(2) . . . . ?
C25A C24A C41A C46A 131.0(14) . . . . ?
C25B N21B N22B Mn3 -156.3(8) . . . 1_565 ?
C25B N21B N22B C23B 1.5(15) . . . . ?
C25B C24B C41B C42B -127.8(15) . . . . ?
C25B C24B C41B C46B 55(2) . . . . ?
C25C N21C N22C C23C 1(2) . . . . ?
C25C C24C C41C C42C 101(2) . . . . ?
C25C C24C C41C C46C -73(3) . . . . ?
C26A C23A C24A C25A 177.5(14) . . . . ?
C26A C23A C24A C41A -3(2) . . . . ?
C26B C23B C24B C25B 175(2) . . . . ?
C26B C23B C24B C41B -2(3) . . . . ?
C26C C23C C24C C25C 178(3) . . . . ?
C26C C23C C24C C41C -1(4) . . . . ?
C31A C14A C15A N11A 172.8(11) . . . . ?
C31A C14A C15A C17A -11(2) . . . . ?
C31A C32A C33A C34A 1.9(19) . . . . ?
C31B C14B C15B N11B -175.1(12) . . . . ?
C31B C14B C15B C17B 7(3) . . . . ?
C31B C32B C33B C34B -1(3) . . . . ?
C31C C14C C15C N11C -179.8(13) . . . . ?
C31C C14C C15C C17C -4(3) . . . . ?
C31C C32C C33C C34C 2(4) . . . . ?
C32A C31A C36A C35A 5.0(19) . . . . ?
C32A C33A C34A C35A -0.3(19) . . . . ?
C32A C33A C34A C37A -178.8(12) . . . . ?
C32B C31B C36B C35B 1(2) . . . . ?
C32B C33B C34B C35B -2(3) . . . . ?
C32B C33B C34B C37B -174.2(15) . . . . ?
C32C C31C C36C C35C 2(2) . . . . ?
C32C C33C C34C C35C 1(3) . . . . ?
C32C C33C C34C C37C 174.5(19) . . . . ?
C33A C34A C35A C36A 1(2) . . . . ?
C33A C34A C37A O38A 24.8(18) . . . . ?
C33A C34A C37A O39A -154.3(12) . . . . ?
C33B C34B C35B C36B 5(2) . . . . ?
C33B C34B C37B O38B -29(2) . . . . ?
C33B C34B C37B O39B 152.8(15) . . . . ?
C33C C34C C35C C36C -2(2) . . . . ?
C33C C34C C37C O38C 12(2) . . . . ?
C33C C34C C37C O39C -166.8(14) . . . . ?
C34A C35A C36A C31A -4(2) . . . . ?
C34A C37A O38A Mn2 -141.8(11) . . . . ?
C34A C37A O39A Mn1 161.8(8) . . . . ?
C34B C35B C36B C31B -4(2) . . . . ?
C34B C37B O38B Mn3 -160.6(10) . . . . ?
C34B C37B O39B Mn4 148.6(12) . . . . ?
C34C C35C C36C C31C 1(2) . . . . ?
C34C C37C O38C Mn2 -177.6(9) . . . . ?
C34C C37C O39C Mn1 -174.2(8) . . . . ?
C35A C34A C37A O38A -153.7(13) . . . . ?
C35A C34A C37A O39A 27.2(18) . . . . ?
C35B C34B C37B O38B 159.4(15) . . . . ?
C35B C34B C37B O39B -19(2) . . . . ?
C35C C34C C37C O38C -173.9(12) . . . . ?
C35C C34C C37C O39C 7.3(18) . . . . ?
C36A C31A C32A C33A -4.2(18) . . . . ?
C36B C31B C32B C33B 2(2) . . . . ?
C36C C31C C32C C33C -3(3) . . . . ?
C37A C34A C35A C36A 179.6(12) . . . . ?
C37B C34B C35B C36B 176.6(14) . . . . ?
C37C C34C C35C C36C -176.2(13) . . . . ?
O38A C37A O39A Mn1 -17.3(18) . . . . ?
O38B C37B O39B Mn4 -30(3) . . . . ?
O38C C37C O39C Mn1 7.0(17) . . . . ?
O39A C37A O38A Mn2 37(2) . . . . ?
O39B C37B O38B Mn3 18(2) . . . . ?
O39C C37C O38C Mn2 1.3(19) . . . . ?
C41A C24A C25A N21A -179.2(11) . . . . ?
C41A C24A C25A C27A -2(2) . . . . ?
C41A C42A C43A C44A 0(2) . . . . ?
C41B C24B C25B N21B 179.2(12) . . . . ?
C41B C24B C25B C27B -1(2) . . . . ?
C41B C42B C43B C44B 1(2) . . . . ?
C41C C24C C25C N21C -179.1(18) . . . . ?
C41C C24C C25C C27C -3(3) . . . . ?
C41C C42C C43C C44C 7(4) . . . . ?
C42A C41A C46A C45A -5.0(19) . . . . ?
C42A C43A C44A C45A 1(2) . . . . ?
C42A C43A C44A C47A 175.6(12) . . . . ?
C42B C41B C46B C45B -1(2) . . . . ?
C42B C43B C44B C45B -6(2) . . . . ?
C42B C43B C44B C47B 178.5(13) . . . . ?
C42C C41C C46C C45C 6(3) . . . . ?
C42C C43C C44C C45C -3(3) . . . . ?
C42C C43C C44C C47C -178.0(19) . . . . ?
C43A C44A C45A C46A -4(2) . . . . ?
C43A C44A C47A O48A 14.8(18) . . . . ?
C43A C44A C47A O49A -168.0(11) . . . . ?
C43B C44B C45B C46B 7(2) . . . . ?
C43B C44B C47B O48B -8.8(19) . . . . ?
C43B C44B C47B O49B 171.5(13) . . . . ?
C43C C44C C45C C46C 0(3) . . . . ?
C43C C44C C47C O48C -20(2) . . . . ?
C43C C44C C47C O49C 164.2(14) . . . . ?
C44A C45A C46A C41A 5.8(19) . . . . ?
C44A C47A O48A Mn1 171.8(10) . . . 1_665 ?
C44A C47A O49A Mn1 -171.3(9) . . . 1_665 ?
C44A C47A O49A Mn2 67.1(15) . . . 1_665 ?
C44B C45B C46B C41B -4(3) . . . . ?
C44B C47B O48B Mn3 175.6(10) . . . 1_665 ?
C44B C47B O48B Mn4 -62.5(14) . . . 1_665 ?
C44B C47B O49B Mn3 -176.0(11) . . . 1_665 ?
C44C C45C C46C C41C -2(3) . . . . ?
C44C C47C O48C Mn4 -178.6(10) . . . . ?
C44C C47C O49C Mn3 171.2(8) . . . . ?
C45A C44A C47A O48A -170.3(12) . . . . ?
C45A C44A C47A O49A 6.8(17) . . . . ?
C45B C44B C47B O48B 175.2(12) . . . . ?
C45B C44B C47B O49B -4(2) . . . . ?
C45C C44C C47C O48C 165.4(15) . . . . ?
C45C C44C C47C O49C -11(2) . . . . ?
C46A C41A C42A C43A 2(2) . . . . ?
C46B C41B C42B C43B 2(2) . . . . ?
C46C C41C C42C C43C -8(3) . . . . ?
C47A C44A C45A C46A -178.6(11) . . . . ?
C47B C44B C45B C46B -177.2(15) . . . . ?
C47C C44C C45C C46C 175.6(17) . . . . ?
O48A C47A O49A Mn1 5.7(12) . . . 1_665 ?
O48A C47A O49A Mn2 -115.9(13) . . . 1_665 ?
O48B C47B O49B Mn3 4.4(11) . . . 1_665 ?
O48C C47C O49C Mn3 -4.2(18) . . . . ?
O49A C47A O48A Mn1 -5.2(11) . . . 1_665 ?
O49B C47B O48B Mn3 -4.8(12) . . . 1_665 ?
O49B C47B O48B Mn4 117.1(14) . . . 1_665 ?
O49C C47C O48C Mn4 -3(2) . . . . ?
C60 C61 O62 C63 -177.1(15) . . . . ?
C61 O62 C63 C64 163(2) . . . . ?
C65 C66 O67 C68 177.2(13) . . . . ?
C66 O67 C68 C69 -175.3(15) . . . . ?

_platon_squeeze_details          
;
                          ?
The structure contains solvent accessible voids that contain diethyl 
ether. To account for the removed electron density, 4 diethyl 
ether molecules (42e) per asymmetric unit were added to the formula. 
Two diethyl ether molecules were located in the difference map and refined 
giving a total of 6.
;
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.058 0.386 0.249 517 157 ' '
2 -0.058 0.220 0.751 517 159 ' '

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_MnMOF-1DEE          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.880 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the triclinic 
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT058_MnMOF-1DEE          
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1DEE          
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT084_MnMOF-1DEE          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The sample was prone to desolvation and poorly diffracting. 
;
_vrf_PLAT082_MnMOF-1DEE          
;
PROBLEM: High R1 Value .................................. 0.21 Report
RESPONSE: The sample was prone to desolvation and poorly diffracting.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(EtOH)
_database_code_depnum_ccdc_archive 'CCDC 1977800'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         '0.5(C150 H132 Mn6 N24 O24)'
_chemical_formula_sum            'C93 H120 Mn3 N12 O21'
_chemical_formula_weight         1906.82
_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'
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'
Mn Mn 0.3368 0.7283 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.274(3)
_cell_length_b                   32.826(7)
_cell_length_c                   12.930(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                90
_cell_volume                     5185.5(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.219
_cell_measurement_theta_min      1.582
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.723
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67817
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         1.582
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.723
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9087
_reflns_number_total             10346
_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_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10346
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.069
_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)+(0.0956P)²+1.0886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1B, C1C}
3. Restrained distances
 C14B-C21B
 1.5 with sigma of 0.02
 C14C-C21C
 1.5 with sigma of 0.02
 C24B-C25B
 1.35 with sigma of 0.02
 C21B-C26B
 1.35 with sigma of 0.02
 C25B-C26B
 1.35 with sigma of 0.02
 C24C-C25C
 1.35 with sigma of 0.02
 C21C-C26C
 1.35 with sigma of 0.02
4. Restrained planarity
 C14B, C21B, C22B, C23B, C24B, C25B, C26B, C27B
 with sigma of 0.1
 N11C, N12C, C13C, C14C, C15C, C16C, C17C
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N11B \\sim N12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N11C \\sim N12C \\sim C13C \\sim C14C \\sim C15C \\sim C16C \\sim C17C: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C24B) \\sim Ueq, Uanis(C24C) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C1B) = Uanis(C1C)
Uanis(C24B) = Uanis(C24C)
Uanis(C25B) = Uanis(C25C)
6. Same fragment restrains
{N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11B, N12B, C13B, C14B, C15B, C16B, C17B}
{N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04
as
{N11C, N12C, C13C, C14C, C15C, C16C, C17C}
7. Others
 Sof(N11C)=Sof(N12C)=Sof(C13C)=Sof(C14C)=Sof(C15C)=Sof(C16C)=Sof(H16G)=
 Sof(H16H)=Sof(H16I)=Sof(C17C)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C21C)=
 Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(C25C)=Sof(H25C)=
 Sof(C26C)=Sof(H26E)=1-FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=0.5*(1-FVAR(2))
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=0.5*FVAR(2)
 Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C21B)=
 Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)=
 Sof(C26B)=Sof(H26D)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
8.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26D),
 C22C(H22C), C23C(H23C), C25C(H25C), C26C(H26E)
8.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C26A(H26A,H26B,H26C), C27A(H27A,
 H27B,H27C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C16C(H16G,H16H,H16I),
 C17C(H17G,H17H,H17I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 1.0000 0.03876(11) Uani 1 2 d S T P . .
Mn2 Mn 0.21078(2) 0.43107(2) 1.08966(2) 0.03836(10) Uani 1 1 d . . . . .
C1A C 0.29083(15) 0.34784(5) 0.22208(14) 0.0421(4) Uani 1 1 d . . . . .
H1AA H 0.3120 0.3219 0.2575 0.051 Uiso 1 1 calc R . . . .
H1AB H 0.2307 0.3420 0.1674 0.051 Uiso 1 1 calc R . . . .
N11A N 0.25254(14) 0.37605(5) 0.29650(11) 0.0444(4) Uani 1 1 d D . . . .
N12A N 0.20283(14) 0.41091(5) 0.25968(11) 0.0466(4) Uani 1 1 d D . . . .
C13A C 0.1736(2) 0.43041(6) 0.34313(14) 0.0528(5) Uani 1 1 d D . . . .
C14A C 0.20521(18) 0.40782(7) 0.43357(14) 0.0526(5) Uani 1 1 d D . . . .
C15A C 0.25609(18) 0.37348(6) 0.40123(14) 0.0517(5) Uani 1 1 d D . . . .
C16A C 0.1184(3) 0.47083(8) 0.33357(16) 0.0785(9) Uani 1 1 d D . . . .
H16A H 0.1170 0.4805 0.2617 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.1585 0.4904 0.3802 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.0432 0.4682 0.3525 0.118 Uiso 1 1 calc GR . . . .
C17A C 0.3079(2) 0.33861(8) 0.46160(17) 0.0703(7) Uani 1 1 d D . . . .
H17A H 0.2929 0.3133 0.4228 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.2776 0.3367 0.5289 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.3872 0.3429 0.4728 0.105 Uiso 1 1 calc GR . . . .
N21A N 0.38356(13) 0.36403(4) 0.17453(11) 0.0405(3) Uani 1 1 d . . . . .
N22A N 0.36369(13) 0.39492(5) 0.10462(11) 0.0436(3) Uani 1 1 d . . . . .
C23A C 0.46280(16) 0.40662(6) 0.08100(15) 0.0492(4) Uani 1 1 d . . . . .
C24A C 0.54535(16) 0.38278(6) 0.13474(15) 0.0468(4) Uani 1 1 d . . . . .
C25A C 0.49132(16) 0.35621(6) 0.19477(14) 0.0451(4) Uani 1 1 d . . . . .
C26A C 0.5362(2) 0.32589(8) 0.2744(2) 0.0668(6) Uani 1 1 d . . . . .
H26A H 0.6146 0.3221 0.2687 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.4982 0.2998 0.2624 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.5253 0.3359 0.3440 0.100 Uiso 1 1 calc GR . . . .
C27A C 0.4767(2) 0.44072(9) 0.0073(2) 0.0742(7) Uani 1 1 d . . . . .
H27A H 0.4099 0.4436 -0.0401 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.5386 0.4349 -0.0328 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.4906 0.4661 0.0464 0.111 Uiso 1 1 calc GR . . . .
C31A C 0.18959(19) 0.41891(7) 0.54200(14) 0.0545(5) Uani 1 1 d . . . . .
C32A C 0.0872(2) 0.43120(7) 0.56976(15) 0.0544(5) Uani 1 1 d . . . . .
H32A H 0.0263 0.4321 0.5187 0.065 Uiso 1 1 calc R . . . .
C33A C 0.07436(19) 0.44205(7) 0.67130(14) 0.0532(5) Uani 1 1 d . . . . .
H33A H 0.0053 0.4514 0.6889 0.064 Uiso 1 1 calc R . . . .
C34A C 0.16166(18) 0.43936(6) 0.74776(14) 0.0484(4) Uani 1 1 d . . . . .
C35A C 0.2619(2) 0.42625(9) 0.72054(17) 0.0706(7) Uani 1 1 d . . . . .
H35A H 0.3219 0.4238 0.7723 0.085 Uiso 1 1 calc R . . . .
C36A C 0.2755(2) 0.41666(11) 0.61837(17) 0.0774(8) Uani 1 1 d . . . . .
H36A H 0.3454 0.4084 0.6006 0.093 Uiso 1 1 calc R . . . .
C37A C 0.14516(17) 0.44965(6) 0.85877(13) 0.0461(4) Uani 1 1 d . . . . .
O38A O 0.06347(13) 0.47103(5) 0.87227(10) 0.0560(4) Uani 1 1 d . . . . .
O39A O 0.21308(12) 0.43539(5) 0.92825(10) 0.0527(3) Uani 1 1 d . . . . .
C41A C 0.66419(16) 0.38746(6) 0.12802(16) 0.0502(4) Uani 1 1 d . . . . .
C42A C 0.72707(19) 0.35594(7) 0.0948(2) 0.0661(6) Uani 1 1 d . . . . .
H42A H 0.6948 0.3300 0.0806 0.079 Uiso 1 1 calc R . . . .
C43A C 0.83690(19) 0.36199(7) 0.0822(2) 0.0672(7) Uani 1 1 d . . . . .
H43A H 0.8792 0.3403 0.0583 0.081 Uiso 1 1 calc R . . . .
C44A C 0.88544(17) 0.39984(6) 0.10439(17) 0.0520(5) Uani 1 1 d . . . . .
C45A C 0.82317(17) 0.43115(6) 0.14053(16) 0.0485(4) Uani 1 1 d . . . . .
H45A H 0.8559 0.4569 0.1572 0.058 Uiso 1 1 calc R . . . .
C46A C 0.71359(17) 0.42501(6) 0.15237(16) 0.0502(4) Uani 1 1 d . . . . .
H46A H 0.6715 0.4465 0.1773 0.060 Uiso 1 1 calc R . . . .
C47A C 1.00203(16) 0.40739(6) 0.08748(15) 0.0474(4) Uani 1 1 d . . . . .
O48A O 1.06555(12) 0.37898(5) 0.07038(12) 0.0567(4) Uani 1 1 d . . . . .
O49A O 1.03634(11) 0.44405(4) 0.09303(9) 0.0440(3) Uani 1 1 d . . . . .
C1B C 0.5326(7) 0.7500 1.4482(5) 0.150(3) Uani 0.503(4) 2 d S T P A 1
H1BA H 0.6089 0.7500 1.4809 0.180 Uiso 0.503(4) 2 calc RS T P A 1
H1BB H 0.4806 0.7500 1.5022 0.180 Uiso 0.503(4) 2 calc RS T P A 1
N11B N 0.5123(11) 0.7189(3) 1.3758(8) 0.134(5) Uani 0.503(4) 1 d D U . A 1
N12B N 0.5844(7) 0.71414(19) 1.3027(9) 0.142(4) Uani 0.503(4) 1 d D U . A 1
C13B C 0.5502(11) 0.6819(4) 1.2444(11) 0.113(5) Uani 0.503(4) 1 d D U . A 1
C14B C 0.4564(6) 0.66547(16) 1.2868(5) 0.100(3) Uani 0.503(4) 1 d D U . A 1
C15B C 0.4319(12) 0.6908(4) 1.3667(12) 0.101(5) Uani 0.503(4) 1 d D U . A 1
C16B C 0.6093(7) 0.6669(2) 1.1605(10) 0.152(5) Uani 0.503(4) 1 d D U . A 1
H16D H 0.5572 0.6596 1.1012 0.227 Uiso 0.503(4) 1 calc GR . . A 1
H16E H 0.6520 0.6429 1.1840 0.227 Uiso 0.503(4) 1 calc GR . . A 1
H16F H 0.6587 0.6882 1.1396 0.227 Uiso 0.503(4) 1 calc GR . . A 1
C17B C 0.3431(14) 0.6874(5) 1.4347(12) 0.151(7) Uani 0.503(4) 1 d D U . A 1
H17D H 0.3676 0.6708 1.4955 0.227 Uiso 0.503(4) 1 calc GR . . A 1
H17E H 0.2793 0.6746 1.3965 0.227 Uiso 0.503(4) 1 calc GR . . A 1
H17F H 0.3231 0.7147 1.4575 0.227 Uiso 0.503(4) 1 calc GR . . A 1
C21B C 0.3954(5) 0.62863(14) 1.2456(4) 0.0653(14) Uani 0.503(4) 1 d D . . A 1
C22B C 0.3109(11) 0.6295(2) 1.1826(11) 0.196(8) Uani 0.503(4) 1 d . . . A 1
H22B H 0.2856 0.6552 1.1564 0.235 Uiso 0.503(4) 1 calc R . . A 1
C23B C 0.2499(13) 0.5935(3) 1.1480(12) 0.203(9) Uani 0.503(4) 1 d . . . A 1
H23B H 0.1866 0.5970 1.1005 0.244 Uiso 0.503(4) 1 calc R . . A 1
C24B C 0.2797(16) 0.5522(5) 1.1817(15) 0.0375(16) Uani 0.503(4) 1 d D U . A 1
C25B C 0.377(2) 0.5556(9) 1.236(3) 0.072(3) Uani 0.503(4) 1 d D . . A 1
H25B H 0.4144 0.5311 1.2563 0.087 Uiso 0.503(4) 1 calc R . . A 1
C26B C 0.4268(16) 0.5903(4) 1.2647(13) 0.150(8) Uani 0.503(4) 1 d D . . A 1
H26D H 0.4952 0.5874 1.3051 0.180 Uiso 0.503(4) 1 calc R . . A 1
C27B C 0.23731(17) 0.51878(6) 1.12402(14) 0.0447(4) Uani 1 1 d . . . . .
O28B O 0.28673(14) 0.48570(4) 1.14479(11) 0.0568(4) Uani 1 1 d . . . . .
O29B O 0.15404(13) 0.52204(5) 1.06257(12) 0.0587(4) Uani 1 1 d . . . . .
N11C N 0.4573(11) 0.7140(2) 1.4238(7) 0.120(5) Uani 0.497(4) 1 d D U . A 2
N12C N 0.3704(9) 0.7098(2) 1.4794(5) 0.130(4) Uani 0.497(4) 1 d D U . A 2
C13C C 0.3137(11) 0.6770(4) 1.4423(9) 0.124(5) Uani 0.497(4) 1 d D U . A 2
C14C C 0.3698(6) 0.66111(15) 1.3597(4) 0.087(2) Uani 0.497(4) 1 d D U . A 2
C15C C 0.4616(11) 0.6841(4) 1.3528(13) 0.098(4) Uani 0.497(4) 1 d D U . A 2
C16C C 0.2169(10) 0.6619(3) 1.4857(6) 0.138(4) Uani 0.497(4) 1 d D U . A 2
H16G H 0.2156 0.6721 1.5568 0.206 Uiso 0.497(4) 1 calc GR . . A 2
H16H H 0.2182 0.6321 1.4866 0.206 Uiso 0.497(4) 1 calc GR . . A 2
H16I H 0.1514 0.6713 1.4431 0.206 Uiso 0.497(4) 1 calc GR . . A 2
C17C C 0.5475(12) 0.6837(5) 1.2785(10) 0.094(4) Uani 0.497(4) 1 d D U . A 2
H17G H 0.5293 0.6629 1.2251 0.141 Uiso 0.497(4) 1 calc GR . . A 2
H17H H 0.6186 0.6773 1.3161 0.141 Uiso 0.497(4) 1 calc GR . . A 2
H17I H 0.5509 0.7105 1.2456 0.141 Uiso 0.497(4) 1 calc GR . . A 2
C21C C 0.3381(6) 0.62451(14) 1.2955(4) 0.0677(15) Uani 0.497(4) 1 d D . . A 2
C22C C 0.2364(6) 0.62161(18) 1.2396(5) 0.079(2) Uani 0.497(4) 1 d . . . A 2
H22C H 0.1864 0.6436 1.2409 0.094 Uiso 0.497(4) 1 calc R . . A 2
C23C C 0.2069(5) 0.5879(2) 1.1832(4) 0.0524(14) Uani 0.497(4) 1 d . . . A 2
H23C H 0.1336 0.5834 1.1545 0.063 Uiso 0.497(4) 1 calc R . . A 2
C24C C 0.2881(16) 0.5609(5) 1.1701(15) 0.0375(16) Uani 0.497(4) 1 d D U . A 2
C25C C 0.388(2) 0.5586(9) 1.225(3) 0.072(3) Uani 0.497(4) 1 d D . . A 2
H25C H 0.4360 0.5362 1.2204 0.087 Uiso 0.497(4) 1 calc R . . A 2
C26C C 0.4133(8) 0.5939(3) 1.2921(9) 0.069(2) Uani 0.497(4) 1 d D . . A 2
H26E H 0.4817 0.5955 1.3330 0.083 Uiso 0.497(4) 1 calc R . . A 2
C1C C 0.5326(7) 0.7500 1.4482(5) 0.150(3) Uani 0.497(4) 2 d S T P A 2
H1CA H 0.5623 0.7500 1.5222 0.180 Uiso 0.497(4) 2 calc RS T P A 2
H1CB H 0.5940 0.7500 1.4039 0.180 Uiso 0.497(4) 2 calc RS T P A 2


_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 O38A 2.1181(13) 3_567 ?
Mn1 O38A 2.1181(13) . ?
Mn1 O49A 2.2171(13) 3_666 ?
Mn1 O49A 2.2171(13) 1_456 ?
Mn1 O29B 2.1115(16) 3_567 ?
Mn1 O29B 2.1115(16) . ?
Mn2 N12A 2.3067(15) 1_556 ?
Mn2 N22A 2.2131(16) 1_556 ?
Mn2 O39A 2.0948(13) . ?
Mn2 O48A 2.4652(15) 1_456 ?
Mn2 O49A 2.1876(14) 1_456 ?
Mn2 O28B 2.1131(15) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A N11A 1.446(2) . ?
C1A N21A 1.446(2) . ?
N11A N12A 1.361(2) . ?
N11A C15A 1.353(2) . ?
N12A Mn2 2.3067(15) 1_554 ?
N12A C13A 1.333(2) . ?
C13A C14A 1.407(3) . ?
C13A C16A 1.490(3) . ?
C14A C15A 1.373(3) . ?
C14A C31A 1.479(3) . ?
C15A C17A 1.493(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
N21A N22A 1.365(2) . ?
N21A C25A 1.348(3) . ?
N22A Mn2 2.2131(16) 1_554 ?
N22A C23A 1.339(2) . ?
C23A C24A 1.409(3) . ?
C23A C27A 1.490(3) . ?
C24A C25A 1.379(3) . ?
C24A C41A 1.478(3) . ?
C25A C26A 1.498(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C31A C32A 1.399(3) . ?
C31A C36A 1.375(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.384(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.389(3) . ?
C34A C35A 1.380(3) . ?
C34A C37A 1.507(2) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.384(3) . ?
C36A H36A 0.9500 . ?
C37A O38A 1.250(2) . ?
C37A O39A 1.256(2) . ?
C41A C42A 1.383(3) . ?
C41A C46A 1.396(3) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.388(3) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.396(3) . ?
C44A C45A 1.388(3) . ?
C44A C47A 1.489(3) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.383(3) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.249(2) . ?
C47A O49A 1.275(2) . ?
O48A Mn2 2.4652(15) 1_654 ?
O49A Mn1 2.2170(13) 1_654 ?
O49A Mn2 2.1876(14) 1_654 ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N11B 1.392(10) 4_575 ?
C1B N11B 1.392(10) . ?
N11B N12B 1.365(12) . ?
N11B C15B 1.348(12) . ?
N12B C13B 1.342(13) . ?
C13B C14B 1.428(14) . ?
C13B C16B 1.447(13) . ?
C14B C15B 1.382(12) . ?
C14B C21B 1.493(7) . ?
C15B C17B 1.469(15) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C22B 1.256(10) . ?
C21B C26B 1.331(13) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.447(14) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.461(17) . ?
C24B C25B 1.334(14) . ?
C24B C27B 1.397(18) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.327(19) . ?
C26B H26D 0.9500 . ?
C27B O28B 1.260(3) . ?
C27B O29B 1.237(3) . ?
C27B C24C 1.607(17) . ?
N11C N12C 1.349(12) . ?
N11C C15C 1.348(11) . ?
N11C C1C 1.514(10) . ?
N12C C13C 1.345(13) . ?
C13C C14C 1.425(13) . ?
C13C C16C 1.450(13) . ?
C14C C15C 1.366(13) . ?
C14C C21C 1.491(6) . ?
C15C C17C 1.493(15) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C22C 1.384(9) . ?
C21C C26C 1.368(11) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.356(9) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.36(2) . ?
C24C C25C 1.355(15) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.46(3) . ?
C26C H26E 0.9500 . ?
C1C N11C 1.514(10) 4_575 ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?

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
O38A Mn1 O38A 180.00(7) 3_567 . ?
O38A Mn1 O49A 88.92(5) . 1_456 ?
O38A Mn1 O49A 91.08(5) . 3_666 ?
O38A Mn1 O49A 88.92(5) 3_567 3_666 ?
O38A Mn1 O49A 91.08(5) 3_567 1_456 ?
O49A Mn1 O49A 180.0 1_456 3_666 ?
O29B Mn1 O38A 86.00(7) 3_567 . ?
O29B Mn1 O38A 94.00(7) . . ?
O29B Mn1 O38A 94.00(7) 3_567 3_567 ?
O29B Mn1 O38A 86.00(7) . 3_567 ?
O29B Mn1 O49A 92.87(6) . 3_666 ?
O29B Mn1 O49A 87.13(6) 3_567 3_666 ?
O29B Mn1 O49A 87.13(6) . 1_456 ?
O29B Mn1 O49A 92.87(6) 3_567 1_456 ?
O29B Mn1 O29B 180.0 3_567 . ?
N12A Mn2 O48A 78.53(6) 1_556 1_456 ?
N22A Mn2 N12A 82.89(6) 1_556 1_556 ?
N22A Mn2 O48A 103.65(6) 1_556 1_456 ?
O39A Mn2 N12A 167.11(6) . 1_556 ?
O39A Mn2 N22A 91.77(6) . 1_556 ?
O39A Mn2 O48A 91.44(6) . 1_456 ?
O39A Mn2 O49A 96.52(6) . 1_456 ?
O39A Mn2 O28B 103.34(6) . . ?
O49A Mn2 N12A 84.59(6) 1_456 1_556 ?
O49A Mn2 N22A 157.84(5) 1_456 1_556 ?
O49A Mn2 O48A 55.78(5) 1_456 1_456 ?
O28B Mn2 N12A 88.83(6) . 1_556 ?
O28B Mn2 N22A 94.73(6) . 1_556 ?
O28B Mn2 O48A 156.06(6) . 1_456 ?
O28B Mn2 O49A 103.23(6) . 1_456 ?
H1AA C1A H1AB 108.0 . . ?
N11A C1A H1AA 109.3 . . ?
N11A C1A H1AB 109.3 . . ?
N21A C1A H1AA 109.3 . . ?
N21A C1A H1AB 109.3 . . ?
N21A C1A N11A 111.52(15) . . ?
N12A N11A C1A 117.98(14) . . ?
C15A N11A C1A 130.12(15) . . ?
C15A N11A N12A 111.88(14) . . ?
N11A N12A Mn2 121.05(10) . 1_554 ?
C13A N12A Mn2 132.30(12) . 1_554 ?
C13A N12A N11A 105.48(14) . . ?
N12A C13A C14A 110.23(16) . . ?
N12A C13A C16A 121.07(16) . . ?
C14A C13A C16A 128.68(17) . . ?
C13A C14A C31A 127.43(18) . . ?
C15A C14A C13A 106.05(16) . . ?
C15A C14A C31A 126.51(17) . . ?
N11A C15A C14A 106.35(16) . . ?
N11A C15A C17A 122.84(17) . . ?
C14A C15A C17A 130.81(17) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N22A N21A C1A 117.19(15) . . ?
C25A N21A C1A 130.18(15) . . ?
C25A N21A N22A 112.31(15) . . ?
N21A N22A Mn2 123.52(11) . 1_554 ?
C23A N22A Mn2 127.44(13) . 1_554 ?
C23A N22A N21A 104.82(15) . . ?
N22A C23A C24A 110.74(16) . . ?
N22A C23A C27A 121.56(19) . . ?
C24A C23A C27A 127.70(19) . . ?
C23A C24A C41A 125.46(17) . . ?
C25A C24A C23A 105.48(17) . . ?
C25A C24A C41A 129.03(18) . . ?
N21A C25A C24A 106.63(16) . . ?
N21A C25A C26A 123.32(17) . . ?
C24A C25A C26A 129.91(19) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32A C31A C14A 121.05(19) . . ?
C36A C31A C14A 120.49(19) . . ?
C36A C31A C32A 118.45(18) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.3(2) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.7 . . ?
C32A C33A C34A 120.54(19) . . ?
C34A C33A H33A 119.7 . . ?
C33A C34A C37A 119.90(18) . . ?
C35A C34A C33A 118.93(18) . . ?
C35A C34A C37A 121.15(19) . . ?
C34A C35A H35A 119.8 . . ?
C34A C35A C36A 120.4(2) . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A C35A 121.3(2) . . ?
C31A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
O38A C37A C34A 116.23(17) . . ?
O38A C37A O39A 126.57(16) . . ?
O39A C37A C34A 117.19(17) . . ?
C37A O38A Mn1 136.15(13) . . ?
C37A O39A Mn2 131.79(12) . . ?
C42A C41A C24A 121.58(19) . . ?
C42A C41A C46A 119.15(19) . . ?
C46A C41A C24A 119.24(18) . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(2) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 119.9 . . ?
C42A C43A C44A 120.2(2) . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C47A 121.01(19) . . ?
C45A C44A C43A 119.36(19) . . ?
C45A C44A C47A 119.61(18) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A C44A 120.12(19) . . ?
C46A C45A H45A 119.9 . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A C41A 120.65(18) . . ?
C45A C46A H46A 119.7 . . ?
O48A C47A C44A 121.80(18) . . ?
O48A C47A O49A 120.43(18) . . ?
O49A C47A C44A 117.76(17) . . ?
C47A O48A Mn2 85.52(12) . 1_654 ?
Mn2 O49A Mn1 107.28(5) 1_654 1_654 ?
C47A O49A Mn1 134.69(13) . 1_654 ?
C47A O49A Mn2 97.67(12) . 1_654 ?
H1BA C1B H1BB 110.3 . . ?
N11B C1B H1BA 112.8 4_575 . ?
N11B C1B H1BA 112.8 . . ?
N11B C1B H1BB 112.8 4_575 . ?
N11B C1B H1BB 112.8 . . ?
N11B C1B N11B 94.5(8) . 4_575 ?
N12B N11B C1B 117.6(9) . . ?
C15B N11B C1B 130.1(13) . . ?
C15B N11B N12B 112.3(9) . . ?
C13B N12B N11B 106.9(8) . . ?
N12B C13B C14B 107.6(10) . . ?
N12B C13B C16B 122.4(11) . . ?
C14B C13B C16B 129.8(10) . . ?
C13B C14B C21B 124.4(7) . . ?
C15B C14B C13B 107.6(8) . . ?
C15B C14B C21B 128.0(8) . . ?
N11B C15B C14B 105.4(11) . . ?
N11B C15B C17B 125.3(12) . . ?
C14B C15B C17B 129.1(11) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22B C21B C14B 124.5(5) . . ?
C22B C21B C26B 110.4(8) . . ?
C26B C21B C14B 124.9(8) . . ?
C21B C22B H22B 118.2 . . ?
C21B C22B C23B 123.5(7) . . ?
C23B C22B H22B 118.2 . . ?
C22B C23B H23B 118.0 . . ?
C22B C23B C24B 124.1(11) . . ?
C24B C23B H23B 118.0 . . ?
C25B C24B C23B 105.3(18) . . ?
C25B C24B C27B 128.2(18) . . ?
C27B C24B C23B 120.0(13) . . ?
C24B C25B H25B 117.1 . . ?
C26B C25B C24B 126(3) . . ?
C26B C25B H25B 117.1 . . ?
C21B C26B H26D 115.0 . . ?
C25B C26B C21B 130.0(19) . . ?
C25B C26B H26D 115.0 . . ?
O28B C27B C24B 114.5(8) . . ?
O28B C27B C24C 120.0(7) . . ?
O29B C27B C24B 121.1(8) . . ?
O29B C27B O28B 124.22(18) . . ?
O29B C27B C24C 115.5(7) . . ?
C27B O28B Mn2 118.14(14) . . ?
C27B O29B Mn1 150.49(14) . . ?
N12C N11C C1C 117.8(9) . . ?
C15C N11C N12C 111.9(9) . . ?
C15C N11C C1C 130.3(12) . . ?
C13C N12C N11C 107.5(8) . . ?
N12C C13C C14C 106.8(10) . . ?
N12C C13C C16C 123.5(10) . . ?
C14C C13C C16C 129.7(10) . . ?
C13C C14C C21C 126.4(8) . . ?
C15C C14C C13C 107.9(8) . . ?
C15C C14C C21C 125.6(8) . . ?
N11C C15C C14C 105.8(11) . . ?
N11C C15C C17C 121.4(12) . . ?
C14C C15C C17C 132.4(10) . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C22C C21C C14C 121.4(5) . . ?
C26C C21C C14C 118.0(6) . . ?
C26C C21C C22C 120.7(5) . . ?
C21C C22C H22C 119.4 . . ?
C23C C22C C21C 121.2(6) . . ?
C23C C22C H22C 119.4 . . ?
C22C C23C H23C 122.0 . . ?
C22C C23C C24C 116.0(10) . . ?
C24C C23C H23C 122.0 . . ?
C23C C24C C27B 110.2(12) . . ?
C25C C24C C27B 116.4(16) . . ?
C25C C24C C23C 127(2) . . ?
C24C C25C H25C 123.2 . . ?
C24C C25C C26C 114(2) . . ?
C26C C25C H25C 123.2 . . ?
C21C C26C C25C 119.5(14) . . ?
C21C C26C H26E 120.2 . . ?
C25C C26C H26E 120.2 . . ?
N11C C1C N11C 102.5(9) 4_575 . ?
N11C C1C H1CA 111.3 4_575 . ?
N11C C1C H1CA 111.3 . . ?
N11C C1C H1CB 111.3 4_575 . ?
N11C C1C H1CB 111.3 . . ?
H1CA C1C H1CB 109.2 . . ?

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
Mn2 N12A C13A C14A -167.25(16) 1_554 . . . ?
Mn2 N12A C13A C16A 11.3(4) 1_554 . . . ?
Mn2 N22A C23A C24A 158.08(13) 1_554 . . . ?
Mn2 N22A C23A C27A -21.7(3) 1_554 . . . ?
C1A N11A N12A Mn2 -12.5(2) . . . 1_554 ?
C1A N11A N12A C13A 178.40(18) . . . . ?
C1A N11A C15A C14A -178.0(2) . . . . ?
C1A N11A C15A C17A 2.2(4) . . . . ?
C1A N21A N22A Mn2 15.7(2) . . . 1_554 ?
C1A N21A N22A C23A 174.10(16) . . . . ?
C1A N21A C25A C24A -173.94(18) . . . . ?
C1A N21A C25A C26A 2.2(3) . . . . ?
N11A C1A N21A N22A -72.3(2) . . . . ?
N11A C1A N21A C25A 100.7(2) . . . . ?
N11A N12A C13A C14A 0.1(3) . . . . ?
N11A N12A C13A C16A 178.6(2) . . . . ?
N12A N11A C15A C14A 0.9(3) . . . . ?
N12A N11A C15A C17A -179.0(2) . . . . ?
N12A C13A C14A C15A 0.4(3) . . . . ?
N12A C13A C14A C31A 179.1(2) . . . . ?
C13A C14A C15A N11A -0.7(3) . . . . ?
C13A C14A C15A C17A 179.1(3) . . . . ?
C13A C14A C31A C32A 50.3(4) . . . . ?
C13A C14A C31A C36A -130.8(3) . . . . ?
C14A C31A C32A C33A -179.1(2) . . . . ?
C14A C31A C36A C35A -178.9(3) . . . . ?
C15A N11A N12A Mn2 168.51(15) . . . 1_554 ?
C15A N11A N12A C13A -0.6(2) . . . . ?
C15A C14A C31A C32A -131.2(3) . . . . ?
C15A C14A C31A C36A 47.6(4) . . . . ?
C16A C13A C14A C15A -178.0(3) . . . . ?
C16A C13A C14A C31A 0.7(5) . . . . ?
N21A C1A N11A N12A 69.7(2) . . . . ?
N21A C1A N11A C15A -111.5(2) . . . . ?
N21A N22A C23A C24A 0.9(2) . . . . ?
N21A N22A C23A C27A -178.9(2) . . . . ?
N22A N21A C25A C24A -0.7(2) . . . . ?
N22A N21A C25A C26A 175.41(19) . . . . ?
N22A C23A C24A C25A -1.3(2) . . . . ?
N22A C23A C24A C41A -179.45(19) . . . . ?
C23A C24A C25A N21A 1.1(2) . . . . ?
C23A C24A C25A C26A -174.6(2) . . . . ?
C23A C24A C41A C42A -120.7(3) . . . . ?
C23A C24A C41A C46A 57.1(3) . . . . ?
C24A C41A C42A C43A 175.4(2) . . . . ?
C24A C41A C46A C45A -175.87(19) . . . . ?
C25A N21A N22A Mn2 -158.47(13) . . . 1_554 ?
C25A N21A N22A C23A -0.1(2) . . . . ?
C25A C24A C41A C42A 61.5(3) . . . . ?
C25A C24A C41A C46A -120.7(2) . . . . ?
C27A C23A C24A C25A 178.4(2) . . . . ?
C27A C23A C24A C41A 0.3(4) . . . . ?
C31A C14A C15A N11A -179.5(2) . . . . ?
C31A C14A C15A C17A 0.3(5) . . . . ?
C31A C32A C33A C34A -2.6(3) . . . . ?
C32A C31A C36A C35A 0.0(4) . . . . ?
C32A C33A C34A C35A 0.9(4) . . . . ?
C32A C33A C34A C37A -177.5(2) . . . . ?
C33A C34A C35A C36A 1.1(4) . . . . ?
C33A C34A C37A O38A -19.9(3) . . . . ?
C33A C34A C37A O39A 158.7(2) . . . . ?
C34A C35A C36A C31A -1.6(5) . . . . ?
C34A C37A O38A Mn1 -173.75(14) . . . . ?
C34A C37A O39A Mn2 -166.57(14) . . . . ?
C35A C34A C37A O38A 161.6(2) . . . . ?
C35A C34A C37A O39A -19.7(3) . . . . ?
C36A C31A C32A C33A 2.1(4) . . . . ?
C37A C34A C35A C36A 179.6(3) . . . . ?
O38A C37A O39A Mn2 12.0(3) . . . . ?
O39A C37A O38A Mn1 7.7(4) . . . . ?
C41A C24A C25A N21A 179.24(19) . . . . ?
C41A C24A C25A C26A 3.5(4) . . . . ?
C41A C42A C43A C44A 1.0(4) . . . . ?
C42A C41A C46A C45A 2.0(3) . . . . ?
C42A C43A C44A C45A 0.9(4) . . . . ?
C42A C43A C44A C47A -177.6(2) . . . . ?
C43A C44A C45A C46A -1.3(3) . . . . ?
C43A C44A C47A O48A -12.5(3) . . . . ?
C43A C44A C47A O49A 168.9(2) . . . . ?
C44A C45A C46A C41A -0.2(3) . . . . ?
C44A C47A O48A Mn2 -171.26(18) . . . 1_654 ?
C44A C47A O49A Mn1 -66.0(2) . . . 1_654 ?
C44A C47A O49A Mn2 170.33(15) . . . 1_654 ?
C45A C44A C47A O48A 169.0(2) . . . . ?
C45A C44A C47A O49A -9.6(3) . . . . ?
C46A C41A C42A C43A -2.4(4) . . . . ?
C47A C44A C45A C46A 177.27(19) . . . . ?
O48A C47A O49A Mn1 115.4(2) . . . 1_654 ?
O48A C47A O49A Mn2 -8.3(2) . . . 1_654 ?
O49A C47A O48A Mn2 7.32(18) . . . 1_654 ?
C1B N11B N12B C13B 178.1(9) . . . . ?
C1B N11B C15B C14B -175.2(8) . . . . ?
C1B N11B C15B C17B 1(2) . . . . ?
N11B C1B N11B N12B 67.9(13) 4_575 . . . ?
N11B C1B N11B C15B -114.1(13) 4_575 . . . ?
N11B N12B C13B C14B -2.5(13) . . . . ?
N11B N12B C13B C16B -177.9(11) . . . . ?
N12B N11B C15B C14B 2.9(15) . . . . ?
N12B N11B C15B C17B 179.0(14) . . . . ?
N12B C13B C14B C15B 4.3(13) . . . . ?
N12B C13B C14B C21B -178.4(7) . . . . ?
C13B C14B C15B N11B -4.3(14) . . . . ?
C13B C14B C15B C17B 179.8(17) . . . . ?
C13B C14B C21B C22B -95.8(14) . . . . ?
C13B C14B C21B C26B 79.4(14) . . . . ?
C14B C21B C22B C23B -176.6(13) . . . . ?
C14B C21B C26B C25B 177(2) . . . . ?
C15B N11B N12B C13B -0.2(14) . . . . ?
C15B C14B C21B C22B 80.8(15) . . . . ?
C15B C14B C21B C26B -103.9(15) . . . . ?
C16B C13B C14B C15B 179.3(15) . . . . ?
C16B C13B C14B C21B -3.5(19) . . . . ?
C21B C14B C15B N11B 178.6(7) . . . . ?
C21B C14B C15B C17B 3(2) . . . . ?
C21B C22B C23B C24B 0(3) . . . . ?
C22B C21B C26B C25B -7(3) . . . . ?
C22B C23B C24B C25B -8(3) . . . . ?
C22B C23B C24B C27B -161.6(16) . . . . ?
C23B C24B C25B C26B 9(4) . . . . ?
C23B C24B C27B O28B 164.1(14) . . . . ?
C23B C24B C27B O29B -20(2) . . . . ?
C24B C25B C26B C21B -2(5) . . . . ?
C24B C27B O28B Mn2 166.2(8) . . . . ?
C24B C27B O29B Mn1 -134.8(9) . . . . ?
C25B C24B C27B O28B 17(3) . . . . ?
C25B C24B C27B O29B -167(2) . . . . ?
C26B C21B C22B C23B 7(2) . . . . ?
C27B C24B C25B C26B 160(2) . . . . ?
C27B C24C C25C C26C -161.1(17) . . . . ?
O28B C27B O29B Mn1 40.9(4) . . . . ?
O28B C27B C24C C23C -150.6(7) . . . . ?
O28B C27B C24C C25C 4(2) . . . . ?
O29B C27B O28B Mn2 -9.7(3) . . . . ?
O29B C27B C24C C23C 34.8(13) . . . . ?
O29B C27B C24C C25C -171(2) . . . . ?
N11C N12C C13C C14C -0.4(8) . . . . ?
N11C N12C C13C C16C 177.5(9) . . . . ?
N12C N11C C15C C14C 3.5(14) . . . . ?
N12C N11C C15C C17C 176.8(13) . . . . ?
N12C N11C C1C N11C -61.8(9) . . . 4_575 ?
N12C C13C C14C C15C 2.6(12) . . . . ?
N12C C13C C14C C21C 179.4(6) . . . . ?
C13C C14C C15C N11C -3.6(14) . . . . ?
C13C C14C C15C C17C -175.8(17) . . . . ?
C13C C14C C21C C22C 57.5(10) . . . . ?
C13C C14C C21C C26C -123.3(9) . . . . ?
C14C C21C C22C C23C -178.5(6) . . . . ?
C14C C21C C26C C25C -176.3(17) . . . . ?
C15C N11C N12C C13C -1.9(11) . . . . ?
C15C N11C C1C N11C 117.9(14) . . . 4_575 ?
C15C C14C C21C C22C -126.1(12) . . . . ?
C15C C14C C21C C26C 53.0(13) . . . . ?
C16C C13C C14C C15C -175.2(12) . . . . ?
C16C C13C C14C C21C 1.7(14) . . . . ?
C21C C14C C15C N11C 179.5(7) . . . . ?
C21C C14C C15C C17C 7(2) . . . . ?
C21C C22C C23C C24C -11.2(12) . . . . ?
C22C C21C C26C C25C 2.8(19) . . . . ?
C22C C23C C24C C27B 167.8(8) . . . . ?
C22C C23C C24C C25C 17(2) . . . . ?
C23C C24C C25C C26C -11(3) . . . . ?
C24C C27B O28B Mn2 176.2(8) . . . . ?
C24C C27B O29B Mn1 -144.8(8) . . . . ?
C24C C25C C26C C21C 1(3) . . . . ?
C26C C21C C22C C23C 2.4(12) . . . . ?
C1C N11C N12C C13C 177.9(7) . . . . ?
C1C N11C C15C C14C -176.3(7) . . . . ?
C1C N11C C15C C17C -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.496 0.081 0.478 2034 481 ' '
_platon_squeeze_details          
;
The structure contains solvent accessible voids that contain ethanol. 
To account for the removed electron density, 9 ethanol molecules (26e) per 
asymmetric unit were added to the formula. 
;

# start Validation Reply Form
_vrf_PLAT029_MnMOF-1EtOH         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.938 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the monoclinic
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT058_MnMOF-1EtOH         
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1EtOH         
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1(acetone)
_database_code_depnum_ccdc_archive 'CCDC 1977803'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97.50 H111 Mn3 N12 O19.50'
_chemical_formula_weight         1927.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.307(3)
_cell_length_b                   31.637(6)
_cell_length_c                   13.006(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.10(3)
_cell_angle_gamma                90
_cell_volume                     5060.6(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    92993
_cell_measurement_theta_min      1.567
_cell_measurement_theta_max      31.717

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92993
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         31.717
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             14274
_reflns_number_gt                9235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²+0.0709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14274
_refine_ls_number_parameters     577
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0000 0.5000 1.0000 0.03222(15) Uani 1 2 d S . P . .
Mn2 Mn 0.20606(3) 0.42689(2) 1.08626(3) 0.02897(12) Uani 1 1 d . . . . .
C1A C 0.2788(2) 0.34048(9) 0.21400(19) 0.0344(6) Uani 1 1 d . . . . .
H1A1 H 0.2208 0.3360 0.1604 0.041 Uiso 1 1 calc R U . . .
H1A2 H 0.2958 0.3129 0.2467 0.041 Uiso 1 1 calc R U . . .
N11A N 0.24122(19) 0.36962(8) 0.29054(15) 0.0348(5) Uani 1 1 d D . . . .
N12A N 0.19403(19) 0.40659(7) 0.25751(15) 0.0352(5) Uani 1 1 d D . . . .
C13A C 0.1698(2) 0.42767(9) 0.34232(18) 0.0381(6) Uani 1 1 d D . . . .
C14A C 0.2008(2) 0.40396(10) 0.43070(18) 0.0396(6) Uani 1 1 d D . . . .
C15A C 0.2469(2) 0.36731(10) 0.39489(18) 0.0400(6) Uani 1 1 d D . . . .
C16A C 0.1168(3) 0.46968(11) 0.3356(2) 0.0527(9) Uani 1 1 d D . . . .
H16A H 0.0972 0.4760 0.2636 0.079 Uiso 1 1 calc R U . . .
H16B H 0.1671 0.4913 0.3629 0.079 Uiso 1 1 calc R U . . .
H16C H 0.0511 0.4695 0.3760 0.079 Uiso 1 1 calc R U . . .
C17A C 0.2924(3) 0.32956(13) 0.4509(2) 0.0623(10) Uani 1 1 d D . . . .
H17A H 0.2674 0.3037 0.4158 0.093 Uiso 1 1 calc R U . . .
H17B H 0.2675 0.3295 0.5217 0.093 Uiso 1 1 calc R U . . .
H17C H 0.3720 0.3307 0.4520 0.093 Uiso 1 1 calc R U . . .
N21A N 0.37560(17) 0.35698(7) 0.16675(15) 0.0314(4) Uani 1 1 d . . . . .
N22A N 0.36134(18) 0.39102(8) 0.10339(17) 0.0366(5) Uani 1 1 d . . . . .
C23A C 0.4611(2) 0.40382(11) 0.0814(3) 0.0462(7) Uani 1 1 d . . . . .
C24A C 0.5400(2) 0.37752(10) 0.1314(2) 0.0415(6) Uani 1 1 d . . . . .
C25A C 0.4824(2) 0.34816(9) 0.1857(2) 0.0351(6) Uani 1 1 d . . . . .
C26A C 0.5211(3) 0.31328(10) 0.2555(2) 0.0463(7) Uani 1 1 d . . . . .
H26A H 0.5989 0.3169 0.2719 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5090 0.2860 0.2212 0.069 Uiso 1 1 calc R U . . .
H26C H 0.4809 0.3141 0.3191 0.069 Uiso 1 1 calc R U . . .
C27A C 0.4764(3) 0.44057(13) 0.0121(4) 0.0661(11) Uani 1 1 d . . . . .
H27A H 0.4240 0.4389 -0.0464 0.099 Uiso 1 1 calc R U . . .
H27B H 0.5505 0.4402 -0.0131 0.099 Uiso 1 1 calc R U . . .
H27C H 0.4649 0.4668 0.0501 0.099 Uiso 1 1 calc R U . . .
C31A C 0.1905(3) 0.41586(11) 0.54013(19) 0.0430(7) Uani 1 1 d . . . . .
C32A C 0.0953(3) 0.43293(11) 0.5754(2) 0.0474(8) Uani 1 1 d . . . . .
H32A H 0.0351 0.4373 0.5288 0.057 Uiso 1 1 calc R U . . .
C33A C 0.0869(3) 0.44381(11) 0.6784(2) 0.0452(7) Uani 1 1 d . . . . .
H33A H 0.0220 0.4565 0.7010 0.054 Uiso 1 1 calc R U . . .
C34A C 0.1719(2) 0.43642(10) 0.74806(18) 0.0379(6) Uani 1 1 d . . . . .
C35A C 0.2676(3) 0.41939(11) 0.7136(2) 0.0452(7) Uani 1 1 d . . . . .
H35A H 0.3267 0.4141 0.7608 0.054 Uiso 1 1 calc R U . . .
C36A C 0.2770(3) 0.41002(12) 0.6105(2) 0.0480(8) Uani 1 1 d . . . . .
H36A H 0.3439 0.3994 0.5873 0.058 Uiso 1 1 calc R U . . .
C37A C 0.1585(2) 0.44671(9) 0.85951(18) 0.0363(6) Uani 1 1 d . . . . .
O38A O 0.08691(19) 0.47330(7) 0.87926(14) 0.0478(5) Uani 1 1 d . . . . .
O39A O 0.21961(17) 0.42780(7) 0.92488(13) 0.0416(5) Uani 1 1 d . . . . .
C41A C 0.6587(2) 0.38259(11) 0.1274(3) 0.0503(8) Uani 1 1 d . . . . .
C42A C 0.7274(3) 0.34864(11) 0.1022(3) 0.0592(9) Uani 1 1 d . . . . .
H42A H 0.6976 0.3212 0.0914 0.071 Uiso 1 1 calc R U . . .
C43A C 0.8367(3) 0.35507(11) 0.0931(3) 0.0610(10) Uani 1 1 d . . . . .
H43A H 0.8821 0.3318 0.0776 0.073 Uiso 1 1 calc R U . . .
C44A C 0.8823(2) 0.39497(11) 0.1062(3) 0.0492(8) Uani 1 1 d . . . . .
C45A C 0.8164(2) 0.42814(11) 0.1372(3) 0.0490(8) Uani 1 1 d . . . . .
H45A H 0.8475 0.4550 0.1520 0.059 Uiso 1 1 calc R U . . .
C46A C 0.7059(3) 0.42192(11) 0.1465(3) 0.0519(8) Uani 1 1 d . . . . .
H46A H 0.6615 0.4449 0.1663 0.062 Uiso 1 1 calc R U . . .
C47A C 0.9992(2) 0.40324(11) 0.0894(2) 0.0409(6) Uani 1 1 d . . . . .
O48A O 1.06378(16) 0.37320(7) 0.07492(17) 0.0465(5) Uani 1 1 d . . . . .
O49A O 1.03253(15) 0.44146(7) 0.09150(13) 0.0371(4) Uani 1 1 d . . . . .
C1B C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.494(3) 2 d S T P A 1
H1B1 H 0.6635 0.7500 1.4387 0.080 Uiso 0.494(3) 2 calc R U P A 1
H1B2 H 0.5377 0.7500 1.4728 0.080 Uiso 0.494(3) 2 calc R U P A 1
N11B N 0.5621(5) 0.71716(17) 1.3419(5) 0.0577(17) Uani 0.494(3) 1 d D U P A 1
N12B N 0.6205(5) 0.71503(18) 1.2541(5) 0.0597(17) Uani 0.494(3) 1 d D U P A 1
C13B C 0.5746(9) 0.6828(3) 1.2014(7) 0.065(3) Uani 0.494(3) 1 d D U P A 1
C14B C 0.4916(5) 0.66317(19) 1.2604(5) 0.0466(16) Uani 0.494(3) 1 d D U P A 1
C15B C 0.4827(16) 0.6867(6) 1.3487(12) 0.050(4) Uani 0.494(3) 1 d D U P A 1
C16B C 0.6197(7) 0.6686(2) 1.1042(7) 0.071(2) Uani 0.494(3) 1 d D U P A 1
H16D H 0.6416 0.6389 1.1104 0.107 Uiso 0.494(3) 1 calc R U P A 1
H16E H 0.6831 0.6859 1.0888 0.107 Uiso 0.494(3) 1 calc R U P A 1
H16F H 0.5644 0.6715 1.0485 0.107 Uiso 0.494(3) 1 calc R U P A 1
C17B C 0.4001(13) 0.6824(4) 1.4314(9) 0.085(5) Uani 0.494(3) 1 d D U P A 1
H17D H 0.4380 0.6801 1.4988 0.128 Uiso 0.494(3) 1 calc R U P A 1
H17E H 0.3563 0.6569 1.4184 0.128 Uiso 0.494(3) 1 calc R U P A 1
H17F H 0.3527 0.7072 1.4305 0.128 Uiso 0.494(3) 1 calc R U P A 1
C21B C 0.4246(4) 0.62614(18) 1.2267(4) 0.0396(13) Uani 0.494(3) 1 d D . P A 1
C22B C 0.3481(6) 0.6311(2) 1.1461(6) 0.057(2) Uani 0.494(3) 1 d . . P A 1
H22B H 0.3407 0.6577 1.1128 0.068 Uiso 0.494(3) 1 calc R U P A 1
C23B C 0.2826(6) 0.5976(2) 1.1138(5) 0.0500(17) Uani 0.494(3) 1 d . . P A 1
H23B H 0.2287 0.6020 1.0607 0.060 Uiso 0.494(3) 1 calc R U P A 1
C24B C 0.2944(9) 0.5579(4) 1.1574(6) 0.0363(13) Uani 0.494(3) 1 d D . P A 1
C25B C 0.3717(18) 0.5562(9) 1.238(2) 0.039(2) Uani 0.494(3) 1 d D . P A 1
H25B H 0.3805 0.5297 1.2710 0.047 Uiso 0.494(3) 1 calc R U P A 1
C26B C 0.4360(11) 0.5879(4) 1.2740(12) 0.036(2) Uani 0.494(3) 1 d D . P A 1
H1 H 0.4868 0.5836 1.3298 0.044 Uiso 0.494(3) 1 calc R U P A 1
C27B C 0.2262(2) 0.52072(10) 1.1220(2) 0.0398(6) Uani 1 1 d . . . . .
O28B O 0.27035(16) 0.48519(7) 1.13130(15) 0.0390(4) Uani 1 1 d . . . . .
O29B O 0.13778(19) 0.52805(8) 1.07418(17) 0.0526(6) Uani 1 1 d . . . . .
N11C N 0.5063(6) 0.71494(18) 1.4057(5) 0.0580(17) Uani 0.506(3) 1 d D U P A 2
N12C N 0.4231(6) 0.71403(19) 1.4740(5) 0.072(2) Uani 0.506(3) 1 d D U P A 2
C13C C 0.3583(12) 0.6816(5) 1.4441(12) 0.091(5) Uani 0.506(3) 1 d D U P A 2
C14C C 0.4038(6) 0.6611(2) 1.3584(5) 0.0577(19) Uani 0.506(3) 1 d D U P A 2
C15C C 0.4956(15) 0.6830(6) 1.3347(14) 0.049(3) Uani 0.506(3) 1 d D U P A 2
C16C C 0.2613(9) 0.6704(3) 1.4993(8) 0.096(3) Uani 0.506(3) 1 d D U P A 2
H16G H 0.1964 0.6765 1.4558 0.144 Uiso 0.506(3) 1 calc R U P A 2
H16H H 0.2591 0.6871 1.5627 0.144 Uiso 0.506(3) 1 calc R U P A 2
H16I H 0.2632 0.6403 1.5163 0.144 Uiso 0.506(3) 1 calc R U P A 2
C17C C 0.5759(9) 0.6778(3) 1.2503(9) 0.071(3) Uani 0.506(3) 1 d D U P A 2
H17G H 0.5473 0.6574 1.1995 0.106 Uiso 0.506(3) 1 calc R U P A 2
H17H H 0.6454 0.6675 1.2799 0.106 Uiso 0.506(3) 1 calc R U P A 2
H17I H 0.5872 0.7051 1.2167 0.106 Uiso 0.506(3) 1 calc R U P A 2
C21C C 0.3571(6) 0.6246(2) 1.3012(4) 0.0513(17) Uani 0.506(3) 1 d D . P A 2
C22C C 0.2493(7) 0.6265(2) 1.2554(8) 0.079(3) Uani 0.506(3) 1 d . . P A 2
H22C H 0.2057 0.6508 1.2654 0.095 Uiso 0.506(3) 1 calc R U P A 2
C23C C 0.2089(6) 0.5937(2) 1.1977(7) 0.065(2) Uani 0.506(3) 1 d . . P A 2
H23C H 0.1393 0.5962 1.1641 0.078 Uiso 0.506(3) 1 calc R U P A 2
C24C C 0.2702(9) 0.5558(4) 1.1873(6) 0.0363(13) Uani 0.506(3) 1 d D . P A 2
C25C C 0.3705(17) 0.5502(9) 1.2368(19) 0.039(2) Uani 0.506(3) 1 d D . P A 2
H25C H 0.4099 0.5245 1.2340 0.047 Uiso 0.506(3) 1 calc R U P A 2
C26C C 0.4099(13) 0.5860(5) 1.2919(15) 0.044(3) Uani 0.506(3) 1 d D . P A 2
H2 H 0.4793 0.5833 1.3259 0.053 Uiso 0.506(3) 1 calc R U P A 2
C1C C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.506(3) 2 d S T P A 2
H1C1 H 0.6277 0.7500 1.4807 0.080 Uiso 0.506(3) 2 calc R U P A 2
H1C2 H 0.6372 0.7500 1.3566 0.080 Uiso 0.506(3) 2 calc R U P A 2


_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 O38A 2.1087(19) . ?
Mn1 O38A 2.1088(19) 3_567 ?
Mn1 O29B 2.115(2) . ?
Mn1 O29B 2.115(2) 3_567 ?
Mn1 O49A 2.230(2) 1_456 ?
Mn1 O49A 2.230(2) 3_666 ?
Mn2 O28B 2.083(2) . ?
Mn2 O39A 2.1118(18) . ?
Mn2 O49A 2.188(2) 1_456 ?
Mn2 N22A 2.227(2) 1_556 ?
Mn2 N12A 2.328(2) 1_556 ?
Mn2 O48A 2.440(2) 1_456 ?
C1A N11A 1.445(3) . ?
C1A N21A 1.457(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
N11A C15A 1.358(3) . ?
N11A N12A 1.368(3) . ?
N12A C13A 1.332(3) . ?
N12A Mn2 2.328(2) 1_554 ?
C13A C14A 1.413(3) . ?
C13A C16A 1.482(4) . ?
C14A C15A 1.379(4) . ?
C14A C31A 1.482(3) . ?
C15A C17A 1.497(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
N21A C25A 1.357(3) . ?
N21A N22A 1.363(3) . ?
N22A C23A 1.334(4) . ?
N22A Mn2 2.227(2) 1_554 ?
C23A C24A 1.418(4) . ?
C23A C27A 1.487(4) . ?
C24A C25A 1.379(4) . ?
C24A C41A 1.473(4) . ?
C25A C26A 1.496(4) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C31A C32A 1.384(4) . ?
C31A C36A 1.390(4) . ?
C32A C33A 1.390(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.379(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.384(4) . ?
C34A C37A 1.501(3) . ?
C35A C36A 1.382(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A O38A 1.252(3) . ?
C37A O39A 1.265(3) . ?
C41A C46A 1.392(5) . ?
C41A C42A 1.413(5) . ?
C42A C43A 1.370(5) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.389(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.394(4) . ?
C44A C47A 1.486(4) . ?
C45A C46A 1.385(4) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A O48A 1.258(4) . ?
C47A O49A 1.277(4) . ?
O48A Mn2 2.440(2) 1_654 ?
O49A Mn2 2.188(2) 1_654 ?
O49A Mn1 2.230(2) 1_654 ?
C1B N11B 1.423(6) . ?
C1B N11B 1.423(6) 4_575 ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
N11B N12B 1.374(9) . ?
N11B C15B 1.377(12) . ?
N12B C13B 1.341(10) . ?
C13B C14B 1.440(12) . ?
C13B C16B 1.471(12) . ?
C14B C15B 1.378(13) . ?
C14B C21B 1.489(8) . ?
C15B C17B 1.512(15) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C26B 1.364(12) . ?
C21B C22B 1.391(8) . ?
C22B C23B 1.387(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(13) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(15) . ?
C24B C27B 1.508(12) . ?
C25B C26B 1.350(19) . ?
C25B H25B 0.9500 . ?
C26B H1 0.9500 . ?
C27B O28B 1.253(4) . ?
C27B O29B 1.255(3) . ?
C27B C24C 1.487(12) . ?
N11C C15C 1.370(11) . ?
N11C N12C 1.380(9) . ?
N11C C1C 1.486(7) . ?
N12C C13C 1.349(14) . ?
C13C C14C 1.422(14) . ?
C13C C16C 1.458(13) . ?
C14C C15C 1.371(12) . ?
C14C C21C 1.479(8) . ?
C15C C17C 1.514(15) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C26C 1.392(14) . ?
C21C C22C 1.435(10) . ?
C22C C23C 1.363(10) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.427(14) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.383(15) . ?
C25C C26C 1.41(2) . ?
C25C H25C 0.9500 . ?
C26C H2 0.9500 . ?
C1C N11C 1.486(7) 4_575 ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?

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
O38A Mn1 O38A 180.0 . 3_567 ?
O38A Mn1 O29B 95.03(10) . . ?
O38A Mn1 O29B 84.97(10) 3_567 . ?
O38A Mn1 O29B 84.97(10) . 3_567 ?
O38A Mn1 O29B 95.03(10) 3_567 3_567 ?
O29B Mn1 O29B 180.0 . 3_567 ?
O38A Mn1 O49A 88.78(8) . 1_456 ?
O38A Mn1 O49A 91.22(8) 3_567 1_456 ?
O29B Mn1 O49A 88.84(8) . 1_456 ?
O29B Mn1 O49A 91.15(8) 3_567 1_456 ?
O38A Mn1 O49A 91.22(8) . 3_666 ?
O38A Mn1 O49A 88.78(8) 3_567 3_666 ?
O29B Mn1 O49A 91.16(8) . 3_666 ?
O29B Mn1 O49A 88.85(8) 3_567 3_666 ?
O49A Mn1 O49A 180.0 1_456 3_666 ?
O28B Mn2 O39A 102.97(8) . . ?
O28B Mn2 O49A 99.55(8) . 1_456 ?
O39A Mn2 O49A 98.10(8) . 1_456 ?
O28B Mn2 N22A 96.16(9) . 1_556 ?
O39A Mn2 N22A 90.44(8) . 1_556 ?
O49A Mn2 N22A 159.92(9) 1_456 1_556 ?
O28B Mn2 N12A 90.69(8) . 1_556 ?
O39A Mn2 N12A 164.75(9) . 1_556 ?
O49A Mn2 N12A 86.10(8) 1_456 1_556 ?
N22A Mn2 N12A 81.26(8) 1_556 1_556 ?
O28B Mn2 O48A 153.88(8) . 1_456 ?
O39A Mn2 O48A 91.84(8) . 1_456 ?
O49A Mn2 O48A 56.60(8) 1_456 1_456 ?
N22A Mn2 O48A 105.22(9) 1_556 1_456 ?
N12A Mn2 O48A 78.17(8) 1_556 1_456 ?
N11A C1A N21A 110.5(2) . . ?
N11A C1A H1A1 109.6 . . ?
N21A C1A H1A1 109.6 . . ?
N11A C1A H1A2 109.6 . . ?
N21A C1A H1A2 109.6 . . ?
H1A1 C1A H1A2 108.1 . . ?
C15A N11A N12A 111.4(2) . . ?
C15A N11A C1A 130.4(2) . . ?
N12A N11A C1A 118.17(19) . . ?
C13A N12A N11A 105.8(2) . . ?
C13A N12A Mn2 132.71(19) . 1_554 ?
N11A N12A Mn2 119.68(15) . 1_554 ?
N12A C13A C14A 110.3(2) . . ?
N12A C13A C16A 120.8(2) . . ?
C14A C13A C16A 129.0(2) . . ?
C15A C14A C13A 105.9(2) . . ?
C15A C14A C31A 126.0(2) . . ?
C13A C14A C31A 128.1(3) . . ?
N11A C15A C14A 106.6(2) . . ?
N11A C15A C17A 122.3(3) . . ?
C14A C15A C17A 131.1(2) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C25A N21A N22A 112.0(2) . . ?
C25A N21A C1A 130.6(2) . . ?
N22A N21A C1A 116.7(2) . . ?
C23A N22A N21A 105.7(2) . . ?
C23A N22A Mn2 128.1(2) . 1_554 ?
N21A N22A Mn2 123.64(16) . 1_554 ?
N22A C23A C24A 110.1(3) . . ?
N22A C23A C27A 120.4(3) . . ?
C24A C23A C27A 129.5(3) . . ?
C25A C24A C23A 105.9(2) . . ?
C25A C24A C41A 128.3(3) . . ?
C23A C24A C41A 125.7(3) . . ?
N21A C25A C24A 106.3(2) . . ?
N21A C25A C26A 123.2(3) . . ?
C24A C25A C26A 130.5(3) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A H27A 109.5 . . ?
C23A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C23A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32A C31A C36A 118.1(2) . . ?
C32A C31A C14A 121.4(2) . . ?
C36A C31A C14A 120.6(2) . . ?
C31A C32A C33A 120.6(3) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C34A C33A C32A 120.6(3) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C33A C34A C35A 119.2(2) . . ?
C33A C34A C37A 119.4(2) . . ?
C35A C34A C37A 121.5(2) . . ?
C36A C35A C34A 120.0(3) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 121.4(3) . . ?
C35A C36A H36A 119.3 . . ?
C31A C36A H36A 119.3 . . ?
O38A C37A O39A 125.8(2) . . ?
O38A C37A C34A 116.6(2) . . ?
O39A C37A C34A 117.6(2) . . ?
C37A O38A Mn1 143.34(18) . . ?
C37A O39A Mn2 127.44(17) . . ?
C46A C41A C42A 118.1(3) . . ?
C46A C41A C24A 119.9(3) . . ?
C42A C41A C24A 121.9(3) . . ?
C43A C42A C41A 120.3(3) . . ?
C43A C42A H42A 119.8 . . ?
C41A C42A H42A 119.8 . . ?
C42A C43A C44A 121.2(3) . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A H43A 119.4 . . ?
C43A C44A C45A 118.9(3) . . ?
C43A C44A C47A 122.1(3) . . ?
C45A C44A C47A 119.1(3) . . ?
C46A C45A C44A 120.1(3) . . ?
C46A C45A H45A 119.9 . . ?
C44A C45A H45A 119.9 . . ?
C45A C46A C41A 121.1(3) . . ?
C45A C46A H46A 119.5 . . ?
C41A C46A H46A 119.5 . . ?
O48A C47A O49A 121.0(3) . . ?
O48A C47A C44A 120.6(3) . . ?
O49A C47A C44A 118.4(3) . . ?
C47A O48A Mn2 85.47(18) . 1_654 ?
C47A O49A Mn2 96.49(17) . 1_654 ?
C47A O49A Mn1 136.38(18) . 1_654 ?
Mn2 O49A Mn1 108.34(8) 1_654 1_654 ?
N11B C1B N11B 93.8(6) . 4_575 ?
N11B C1B H1B1 113.0 . . ?
N11B C1B H1B1 113.0 4_575 . ?
N11B C1B H1B2 113.0 . . ?
N11B C1B H1B2 113.0 4_575 . ?
H1B1 C1B H1B2 110.4 . . ?
N12B N11B C15B 114.4(7) . . ?
N12B N11B C1B 118.6(6) . . ?
C15B N11B C1B 126.9(9) . . ?
C13B N12B N11B 103.8(7) . . ?
N12B C13B C14B 110.5(8) . . ?
N12B C13B C16B 120.4(9) . . ?
C14B C13B C16B 128.6(8) . . ?
C15B C14B C13B 106.9(7) . . ?
C15B C14B C21B 127.7(7) . . ?
C13B C14B C21B 125.3(6) . . ?
N11B C15B C14B 104.3(10) . . ?
N11B C15B C17B 127.4(11) . . ?
C14B C15B C17B 128.3(10) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22B 119.7(9) . . ?
C26B C21B C14B 121.3(9) . . ?
C22B C21B C14B 119.0(5) . . ?
C23B C22B C21B 120.8(6) . . ?
C23B C22B H22B 119.6 . . ?
C21B C22B H22B 119.6 . . ?
C24B C23B C22B 121.2(7) . . ?
C24B C23B H23B 119.4 . . ?
C22B C23B H23B 119.4 . . ?
C23B C24B C25B 113.7(16) . . ?
C23B C24B C27B 122.3(8) . . ?
C25B C24B C27B 124.0(14) . . ?
C26B C25B C24B 128(2) . . ?
C26B C25B H25B 116.1 . . ?
C24B C25B H25B 116.1 . . ?
C25B C26B C21B 116.8(18) . . ?
C25B C26B H1 121.6 . . ?
C21B C26B H1 121.6 . . ?
O28B C27B O29B 125.4(3) . . ?
O28B C27B C24C 117.8(5) . . ?
O29B C27B C24C 115.9(5) . . ?
O28B C27B C24B 115.8(5) . . ?
O29B C27B C24B 118.0(5) . . ?
C27B O28B Mn2 127.48(19) . . ?
C27B O29B Mn1 144.5(2) . . ?
C15C N11C N12C 111.3(7) . . ?
C15C N11C C1C 130.2(8) . . ?
N12C N11C C1C 118.4(6) . . ?
C13C N12C N11C 106.0(7) . . ?
N12C C13C C14C 109.1(9) . . ?
N12C C13C C16C 121.9(11) . . ?
C14C C13C C16C 129.0(11) . . ?
C15C C14C C13C 107.3(8) . . ?
C15C C14C C21C 126.3(7) . . ?
C13C C14C C21C 126.3(8) . . ?
N11C C15C C14C 106.3(10) . . ?
N11C C15C C17C 121.3(9) . . ?
C14C C15C C17C 132.3(9) . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C26C C21C C22C 115.4(10) . . ?
C26C C21C C14C 123.7(10) . . ?
C22C C21C C14C 120.9(6) . . ?
C23C C22C C21C 120.6(7) . . ?
C23C C22C H22C 119.7 . . ?
C21C C22C H22C 119.7 . . ?
C22C C23C C24C 120.6(8) . . ?
C22C C23C H23C 119.7 . . ?
C24C C23C H23C 119.7 . . ?
C25C C24C C23C 121.9(15) . . ?
C25C C24C C27B 118.1(14) . . ?
C23C C24C C27B 119.9(8) . . ?
C24C C25C C26C 115(2) . . ?
C24C C25C H25C 122.6 . . ?
C26C C25C H25C 122.6 . . ?
C21C C26C C25C 126.4(19) . . ?
C21C C26C H2 116.8 . . ?
C25C C26C H2 116.8 . . ?
N11C C1C N11C 96.6(6) 4_575 . ?
N11C C1C H1C1 112.4 4_575 . ?
N11C C1C H1C1 112.4 . . ?
N11C C1C H1C2 112.4 4_575 . ?
N11C C1C H1C2 112.4 . . ?
H1C1 C1C H1C2 110.0 . . ?

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
N21A C1A N11A C15A -106.4(3) . . . . ?
N21A C1A N11A N12A 71.7(3) . . . . ?
C15A N11A N12A C13A 0.0(3) . . . . ?
C1A N11A N12A C13A -178.4(2) . . . . ?
C15A N11A N12A Mn2 166.69(19) . . . 1_554 ?
C1A N11A N12A Mn2 -11.7(3) . . . 1_554 ?
N11A N12A C13A C14A -0.5(3) . . . . ?
Mn2 N12A C13A C14A -164.8(2) 1_554 . . . ?
N11A N12A C13A C16A -179.9(3) . . . . ?
Mn2 N12A C13A C16A 15.9(5) 1_554 . . . ?
N12A C13A C14A C15A 0.9(4) . . . . ?
C16A C13A C14A C15A -179.8(3) . . . . ?
N12A C13A C14A C31A 178.8(3) . . . . ?
C16A C13A C14A C31A -1.9(6) . . . . ?
N12A N11A C15A C14A 0.6(3) . . . . ?
C1A N11A C15A C14A 178.7(3) . . . . ?
N12A N11A C15A C17A 178.3(3) . . . . ?
C1A N11A C15A C17A -3.5(5) . . . . ?
C13A C14A C15A N11A -0.9(4) . . . . ?
C31A C14A C15A N11A -178.9(3) . . . . ?
C13A C14A C15A C17A -178.3(4) . . . . ?
C31A C14A C15A C17A 3.7(6) . . . . ?
N11A C1A N21A C25A 99.0(3) . . . . ?
N11A C1A N21A N22A -70.3(3) . . . . ?
C25A N21A N22A C23A 0.4(3) . . . . ?
C1A N21A N22A C23A 171.6(2) . . . . ?
C25A N21A N22A Mn2 -162.73(18) . . . 1_554 ?
C1A N21A N22A Mn2 8.5(3) . . . 1_554 ?
N21A N22A C23A C24A 0.1(3) . . . . ?
Mn2 N22A C23A C24A 162.2(2) 1_554 . . . ?
N21A N22A C23A C27A 179.3(3) . . . . ?
Mn2 N22A C23A C27A -18.6(5) 1_554 . . . ?
N22A C23A C24A C25A -0.5(4) . . . . ?
C27A C23A C24A C25A -179.7(4) . . . . ?
N22A C23A C24A C41A -178.3(3) . . . . ?
C27A C23A C24A C41A 2.5(6) . . . . ?
N22A N21A C25A C24A -0.7(3) . . . . ?
C1A N21A C25A C24A -170.4(3) . . . . ?
N22A N21A C25A C26A 178.0(3) . . . . ?
C1A N21A C25A C26A 8.3(4) . . . . ?
C23A C24A C25A N21A 0.7(3) . . . . ?
C41A C24A C25A N21A 178.4(3) . . . . ?
C23A C24A C25A C26A -177.9(3) . . . . ?
C41A C24A C25A C26A -0.1(6) . . . . ?
C15A C14A C31A C32A -136.1(4) . . . . ?
C13A C14A C31A C32A 46.3(5) . . . . ?
C15A C14A C31A C36A 43.7(5) . . . . ?
C13A C14A C31A C36A -133.8(4) . . . . ?
C36A C31A C32A C33A -0.1(5) . . . . ?
C14A C31A C32A C33A 179.8(3) . . . . ?
C31A C32A C33A C34A -2.3(6) . . . . ?
C32A C33A C34A C35A 2.3(5) . . . . ?
C32A C33A C34A C37A -177.3(3) . . . . ?
C33A C34A C35A C36A 0.0(5) . . . . ?
C37A C34A C35A C36A 179.6(3) . . . . ?
C34A C35A C36A C31A -2.4(6) . . . . ?
C32A C31A C36A C35A 2.4(6) . . . . ?
C14A C31A C36A C35A -177.4(3) . . . . ?
C33A C34A C37A O38A -22.3(4) . . . . ?
C35A C34A C37A O38A 158.2(3) . . . . ?
C33A C34A C37A O39A 157.4(3) . . . . ?
C35A C34A C37A O39A -22.2(5) . . . . ?
O39A C37A O38A Mn1 -10.6(6) . . . . ?
C34A C37A O38A Mn1 169.0(3) . . . . ?
O38A C37A O39A Mn2 10.5(5) . . . . ?
C34A C37A O39A Mn2 -169.1(2) . . . . ?
C25A C24A C41A C46A -128.1(4) . . . . ?
C23A C24A C41A C46A 49.2(5) . . . . ?
C25A C24A C41A C42A 53.4(5) . . . . ?
C23A C24A C41A C42A -129.3(4) . . . . ?
C46A C41A C42A C43A -2.5(6) . . . . ?
C24A C41A C42A C43A 176.0(4) . . . . ?
C41A C42A C43A C44A -1.4(7) . . . . ?
C42A C43A C44A C45A 5.2(6) . . . . ?
C42A C43A C44A C47A -175.6(4) . . . . ?
C43A C44A C45A C46A -5.2(6) . . . . ?
C47A C44A C45A C46A 175.6(3) . . . . ?
C44A C45A C46A C41A 1.3(6) . . . . ?
C42A C41A C46A C45A 2.5(6) . . . . ?
C24A C41A C46A C45A -176.1(3) . . . . ?
C43A C44A C47A O48A -8.8(5) . . . . ?
C45A C44A C47A O48A 170.4(3) . . . . ?
C43A C44A C47A O49A 172.2(3) . . . . ?
C45A C44A C47A O49A -8.6(5) . . . . ?
O49A C47A O48A Mn2 6.6(3) . . . 1_654 ?
C44A C47A O48A Mn2 -172.4(3) . . . 1_654 ?
O48A C47A O49A Mn2 -7.4(3) . . . 1_654 ?
C44A C47A O49A Mn2 171.7(2) . . . 1_654 ?
O48A C47A O49A Mn1 118.0(3) . . . 1_654 ?
C44A C47A O49A Mn1 -63.0(4) . . . 1_654 ?
N11B C1B N11B N12B 59.9(8) 4_575 . . . ?
N11B C1B N11B C15B -118.5(14) 4_575 . . . ?
C15B N11B N12B C13B 1.7(14) . . . . ?
C1B N11B N12B C13B -176.8(6) . . . . ?
N11B N12B C13B C14B -3.6(9) . . . . ?
N11B N12B C13B C16B -176.0(8) . . . . ?
N12B C13B C14B C15B 4.3(15) . . . . ?
C16B C13B C14B C15B 176.0(14) . . . . ?
N12B C13B C14B C21B -179.3(6) . . . . ?
C16B C13B C14B C21B -7.6(14) . . . . ?
N12B N11B C15B C14B 1(2) . . . . ?
C1B N11B C15B C14B 179.3(8) . . . . ?
N12B N11B C15B C17B -175.5(17) . . . . ?
C1B N11B C15B C17B 3(3) . . . . ?
C13B C14B C15B N11B -3.0(18) . . . . ?
C21B C14B C15B N11B -179.3(8) . . . . ?
C13B C14B C15B C17B 173.3(19) . . . . ?
C21B C14B C15B C17B -3(3) . . . . ?
C15B C14B C21B C26B -72.5(16) . . . . ?
C13B C14B C21B C26B 111.8(10) . . . . ?
C15B C14B C21B C22B 106.7(15) . . . . ?
C13B C14B C21B C22B -68.9(9) . . . . ?
C26B C21B C22B C23B 0.5(12) . . . . ?
C14B C21B C22B C23B -178.7(6) . . . . ?
C21B C22B C23B C24B -2.8(12) . . . . ?
C22B C23B C24B C25B 3.3(17) . . . . ?
C22B C23B C24B C27B -178.5(7) . . . . ?
C23B C24B C25B C26B -2(3) . . . . ?
C27B C24B C25B C26B 179.9(19) . . . . ?
C24B C25B C26B C21B 0(3) . . . . ?
C22B C21B C26B C25B 1(2) . . . . ?
C14B C21B C26B C25B -179.9(15) . . . . ?
C23B C24B C27B O28B 150.1(7) . . . . ?
C25B C24B C27B O28B -31.9(16) . . . . ?
C23B C24B C27B O29B -20.7(9) . . . . ?
C25B C24B C27B O29B 157.4(15) . . . . ?
O29B C27B O28B Mn2 -7.3(4) . . . . ?
C24C C27B O28B Mn2 161.1(3) . . . . ?
C24B C27B O28B Mn2 -177.3(3) . . . . ?
O28B C27B O29B Mn1 9.6(6) . . . . ?
C24C C27B O29B Mn1 -159.0(4) . . . . ?
C24B C27B O29B Mn1 179.5(4) . . . . ?
C15C N11C N12C C13C -1.2(14) . . . . ?
C1C N11C N12C C13C 175.0(9) . . . . ?
N11C N12C C13C C14C 2.1(13) . . . . ?
N11C N12C C13C C16C 179.4(13) . . . . ?
N12C C13C C14C C15C -2.3(19) . . . . ?
C16C C13C C14C C15C -179.3(18) . . . . ?
N12C C13C C14C C21C -178.7(8) . . . . ?
C16C C13C C14C C21C 4(2) . . . . ?
N12C N11C C15C C14C 0(2) . . . . ?
C1C N11C C15C C14C -175.8(8) . . . . ?
N12C N11C C15C C17C 178.9(16) . . . . ?
C1C N11C C15C C17C 3(3) . . . . ?
C13C C14C C15C N11C 2(2) . . . . ?
C21C C14C C15C N11C 177.9(9) . . . . ?
C13C C14C C15C C17C -178(2) . . . . ?
C21C C14C C15C C17C -1(3) . . . . ?
C15C C14C C21C C26C 63.9(17) . . . . ?
C13C C14C C21C C26C -120.3(13) . . . . ?
C15C C14C C21C C22C -119.3(16) . . . . ?
C13C C14C C21C C22C 56.4(13) . . . . ?
C26C C21C C22C C23C -6.8(13) . . . . ?
C14C C21C C22C C23C 176.1(8) . . . . ?
C21C C22C C23C C24C 4.1(14) . . . . ?
C22C C23C C24C C25C 1.7(19) . . . . ?
C22C C23C C24C C27B -178.5(8) . . . . ?
O28B C27B C24C C25C 14.3(15) . . . . ?
O29B C27B C24C C25C -176.2(14) . . . . ?
O28B C27B C24C C23C -165.5(6) . . . . ?
O29B C27B C24C C23C 4.0(8) . . . . ?
C23C C24C C25C C26C -4(3) . . . . ?
C27B C24C C25C C26C 176.1(14) . . . . ?
C22C C21C C26C C25C 4(2) . . . . ?
C14C C21C C26C C25C -178.7(16) . . . . ?
C24C C25C C26C C21C 1(3) . . . . ?
C15C N11C C1C N11C 120.1(16) . . . 4_575 ?
N12C N11C C1C N11C -55.2(7) . . . 4_575 ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.091

_shelxl_version_number           2014/6


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.497 0.092 0.465 1884 488 ' '
_platon_squeeze_details          
;
The structure contains solvent accessible voids that contain acetone. 
To account for the removed electron density, 7.5 acetone molecules (32e)
per asymmetric unit were added to the formula.
;

# start Validation Reply Form
_vrf_PLAT058_MnMOF-1acetone      
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1acetone      
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnMOF-1[Rh(CO)2][RhCl2(CO)2](p-xylene)
_database_code_depnum_ccdc_archive 'CCDC 1977801'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_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         
'C77 H66 Mn3 N12 O14 Rh, C2 Cl2 O2 Rh, 8(C4 H5)'
_chemical_formula_sum            'C111 H106 Cl2 Mn3 N12 O16 Rh2'
_chemical_formula_weight         2305.61
_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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.339(3)
_cell_length_b                   33.798(7)
_cell_length_c                   25.762(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.10(3)
_cell_angle_gamma                90
_cell_volume                     10683(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    136906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.149
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4732
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            136906
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_min         0.998
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12957
_reflns_number_total             22874
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.123
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         22874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1033
_refine_ls_restrained_S_all      1.033
_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)+(0.1891P)²+27.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2994
_refine_ls_wR_factor_ref         0.3403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
2.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C32B(H32B), C32C(H32C), C33A(H33A), C33B(H33B), C33C(H33C),
 C35A(H35A), C35B(H35B), C35C(H35C), C36A(H36A), C36B(H36B), C36C(H36C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C),
 C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83), C85(H85), C86(H86),
  C92(H92), C93(H93), C95(H95), C96(H96), C102(H102), C106(H106), C112(H112),
 C113(H113)
2.c Idealised Me refined as rotating group:
 C117(H11A,H11B,H11C), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,
 H16H,H16I), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C17C(H17G,H17H,H17I),
 C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C26C(H26G,H26H,H26I), C27A(H27A,
 H27B,H27C), C27B(H27D,H27E,H27F), C27C(H27G,H27H,H27I), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C107(H10A,H10B,H10C)
;
_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
Rh01 Rh 1.22348(6) 0.27352(2) 0.83519(3) 0.0674(2) Uani 1 1 d . . . . .
Mn1 Mn 0.66071(9) 0.57285(3) 0.79965(4) 0.0483(3) Uani 1 1 d . . . . .
Cl1 Cl 1.1435(3) 0.27440(10) 0.69137(12) 0.0951(9) Uani 1 1 d . . . . .
C1A C 0.8503(6) 0.6318(2) 0.3782(3) 0.0485(16) Uani 1 1 d . . . . .
H1AA H 0.7921 0.6393 0.3505 0.058 Uiso 1 1 calc R . . . .
H1AB H 0.8718 0.6557 0.3989 0.058 Uiso 1 1 calc R . . . .
C1B C 0.2552(6) 0.3442(2) 1.1405(3) 0.0489(16) Uani 1 1 d . . . . .
H1BA H 0.2353 0.3178 1.1257 0.059 Uiso 1 1 calc R . . . .
H1BB H 0.3153 0.3406 1.1688 0.059 Uiso 1 1 calc R . . . .
C1C C 1.0979(7) 0.2667(2) 0.9334(4) 0.061(2) Uani 1 1 d . . . . .
H1CA H 1.0620 0.2646 0.9658 0.073 Uiso 1 1 calc R . . . .
H1CB H 1.1775 0.2685 0.9432 0.073 Uiso 1 1 calc R . . . .
C117 C 0.8470(14) 0.4340(5) 0.4958(9) 0.163(8) Uani 1 1 d . . . . .
H11A H 0.7880 0.4406 0.5169 0.245 Uiso 1 1 calc GR . . . .
H11B H 0.8850 0.4103 0.5100 0.245 Uiso 1 1 calc GR . . . .
H11C H 0.8165 0.4290 0.4597 0.245 Uiso 1 1 calc GR . . . .
Rh2 Rh 1.26752(7) 0.27226(2) 0.62968(4) 0.0825(3) Uani 1 1 d . . . . .
Mn2 Mn 0.45508(9) 0.50535(3) 0.74931(4) 0.0475(3) Uani 1 1 d . . . . .
Cl2 Cl 1.1246(3) 0.26544(7) 0.56179(10) 0.0851(8) Uani 1 1 d . . . . .
Mn3 Mn 0.23642(9) 0.44376(3) 0.69714(4) 0.0472(3) Uani 1 1 d . . . . .
N11A N 0.8086(5) 0.60191(19) 0.4122(3) 0.0540(15) Uani 1 1 d . . . . .
N11B N 0.2916(5) 0.36956(18) 1.0998(3) 0.0517(15) Uani 1 1 d . . . . .
N11C N 1.0608(6) 0.3019(2) 0.9057(3) 0.0582(16) Uani 1 1 d . . . . .
N12A N 0.7528(5) 0.57042(19) 0.3896(2) 0.0519(15) Uani 1 1 d . . . . .
N12B N 0.3393(5) 0.40491(18) 1.1153(2) 0.0494(14) Uani 1 1 d . . . . .
N12C N 1.1020(6) 0.3090(2) 0.8588(3) 0.0618(17) Uani 1 1 d . . . . .
C13A C 0.7114(6) 0.5521(2) 0.4289(3) 0.0526(18) Uani 1 1 d . . . . .
C13B C 0.3578(6) 0.4231(2) 1.0713(3) 0.0527(18) Uani 1 1 d . . . . .
C13C C 1.0448(7) 0.3392(2) 0.8371(4) 0.062(2) Uani 1 1 d . . . . .
C14A C 0.7398(7) 0.5709(2) 0.4761(3) 0.0562(19) Uani 1 1 d . . . . .
C14B C 0.3221(6) 0.3992(2) 1.0266(3) 0.0509(17) Uani 1 1 d . . . . .
C14C C 0.9693(7) 0.3521(2) 0.8704(3) 0.0588(19) Uani 1 1 d . . . . .
C15A C 0.8054(6) 0.6030(2) 0.4647(3) 0.0556(19) Uani 1 1 d . . . . .
C15B C 0.2814(6) 0.3648(2) 1.0481(3) 0.0513(17) Uani 1 1 d . . . . .
C15C C 0.9817(7) 0.3279(2) 0.9136(4) 0.061(2) Uani 1 1 d . . . . .
C16A C 0.6438(7) 0.5151(3) 0.4198(3) 0.061(2) Uani 1 1 d . . . . .
H16A H 0.5666 0.5222 0.4137 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.6556 0.4979 0.4505 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.6654 0.5011 0.3892 0.091 Uiso 1 1 calc GR . . . .
C16B C 0.4102(8) 0.4630(3) 1.0723(3) 0.064(2) Uani 1 1 d . . . . .
H16D H 0.4256 0.4719 1.1085 0.096 Uiso 1 1 calc GR . . . .
H16E H 0.3609 0.4818 1.0529 0.096 Uiso 1 1 calc GR . . . .
H16F H 0.4784 0.4614 1.0561 0.096 Uiso 1 1 calc GR . . . .
C16C C 1.0627(9) 0.3545(3) 0.7843(4) 0.077(3) Uani 1 1 d . . . . .
H16G H 1.1245 0.3729 0.7874 0.116 Uiso 1 1 calc GR . . . .
H16H H 0.9970 0.3683 0.7691 0.116 Uiso 1 1 calc GR . . . .
H16I H 1.0782 0.3323 0.7617 0.116 Uiso 1 1 calc GR . . . .
C17A C 0.8624(8) 0.6335(3) 0.4993(3) 0.068(2) Uani 1 1 d . . . . .
H17A H 0.9403 0.6273 0.5049 0.102 Uiso 1 1 calc GR . . . .
H17B H 0.8320 0.6337 0.5330 0.102 Uiso 1 1 calc GR . . . .
H17C H 0.8523 0.6595 0.4829 0.102 Uiso 1 1 calc GR . . . .
C17B C 0.2380(8) 0.3287(3) 1.0205(3) 0.065(2) Uani 1 1 d . . . . .
H17D H 0.2661 0.3052 1.0398 0.097 Uiso 1 1 calc GR . . . .
H17E H 0.2610 0.3282 0.9853 0.097 Uiso 1 1 calc GR . . . .
H17F H 0.1582 0.3289 1.0183 0.097 Uiso 1 1 calc GR . . . .
C17C C 0.9179(8) 0.3267(3) 0.9586(4) 0.069(2) Uani 1 1 d . . . . .
H17G H 0.9126 0.2993 0.9706 0.104 Uiso 1 1 calc GR . . . .
H17H H 0.8446 0.3371 0.9484 0.104 Uiso 1 1 calc GR . . . .
H17I H 0.9539 0.3429 0.9870 0.104 Uiso 1 1 calc GR . . . .
N21A N 0.9428(5) 0.61681(18) 0.3547(2) 0.0495(14) Uani 1 1 d . . . . .
N21B N 0.1614(5) 0.36165(18) 1.1617(2) 0.0494(14) Uani 1 1 d . . . . .
N21C N 1.0739(6) 0.2317(2) 0.9017(3) 0.0587(16) Uani 1 1 d . . . . .
N22A N 0.9242(5) 0.58652(18) 0.3189(2) 0.0467(13) Uani 1 1 d . . . . .
N22B N 0.1799(5) 0.39516(19) 1.1913(2) 0.0515(14) Uani 1 1 d . . . . .
N22C N 1.1295(6) 0.2268(2) 0.8594(3) 0.0626(18) Uani 1 1 d . . . . .
C23A C 1.0241(6) 0.5767(2) 0.3068(3) 0.0516(17) Uani 1 1 d . . . . .
C23B C 0.0810(6) 0.4083(2) 1.2002(3) 0.0544(18) Uani 1 1 d . . . . .
C23C C 1.0889(8) 0.1940(3) 0.8364(4) 0.070(2) Uani 1 1 d . . . . .
C24A C 1.1042(6) 0.6006(2) 0.3335(3) 0.0514(17) Uani 1 1 d . . . . .
C24B C -0.0003(6) 0.3826(2) 1.1771(3) 0.0521(17) Uani 1 1 d . . . . .
C24C C 1.0065(7) 0.1785(3) 0.8635(3) 0.061(2) Uani 1 1 d . . . . .
C25A C 1.0493(6) 0.6259(2) 0.3642(3) 0.0526(18) Uani 1 1 d . . . . .
C25B C 0.0546(6) 0.3534(2) 1.1528(3) 0.0508(17) Uani 1 1 d . . . . .
C25C C 0.9987(7) 0.2036(2) 0.9056(3) 0.0573(19) Uani 1 1 d . . . . .
C26A C 1.0363(7) 0.5450(3) 0.2680(4) 0.063(2) Uani 1 1 d . . . . .
H26A H 1.0514 0.5198 0.2862 0.094 Uiso 1 1 calc GR . . . .
H26B H 1.0968 0.5515 0.2478 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.9688 0.5427 0.2445 0.094 Uiso 1 1 calc GR . . . .
C26B C 0.0696(7) 0.4458(3) 1.2284(4) 0.065(2) Uani 1 1 d . . . . .
H26D H 0.1305 0.4486 1.2559 0.097 Uiso 1 1 calc GR . . . .
H26E H 0.0007 0.4457 1.2442 0.097 Uiso 1 1 calc GR . . . .
H26F H 0.0700 0.4680 1.2039 0.097 Uiso 1 1 calc GR . . . .
C26C C 1.1254(10) 0.1793(4) 0.7853(5) 0.090(3) Uani 1 1 d . . . . .
H26G H 1.1301 0.2017 0.7615 0.134 Uiso 1 1 calc GR . . . .
H26H H 1.0727 0.1600 0.7695 0.134 Uiso 1 1 calc GR . . . .
H26I H 1.1972 0.1668 0.7921 0.134 Uiso 1 1 calc GR . . . .
C27A C 1.0908(7) 0.6564(3) 0.4025(4) 0.063(2) Uani 1 1 d . . . . .
H27A H 1.0531 0.6815 0.3941 0.094 Uiso 1 1 calc GR . . . .
H27B H 1.1692 0.6599 0.4010 0.094 Uiso 1 1 calc GR . . . .
H27C H 1.0775 0.6479 0.4376 0.094 Uiso 1 1 calc GR . . . .
C27B C 0.0110(7) 0.3189(2) 1.1205(4) 0.060(2) Uani 1 1 d . . . . .
H27D H 0.0395 0.3197 1.0865 0.090 Uiso 1 1 calc GR . . . .
H27E H -0.0687 0.3201 1.1156 0.090 Uiso 1 1 calc GR . . . .
H27F H 0.0339 0.2942 1.1384 0.090 Uiso 1 1 calc GR . . . .
C27C C 0.9246(8) 0.2022(3) 0.9470(3) 0.066(2) Uani 1 1 d . . . . .
H27G H 0.9672 0.2041 0.9813 0.099 Uiso 1 1 calc GR . . . .
H27H H 0.8840 0.1772 0.9446 0.099 Uiso 1 1 calc GR . . . .
H27I H 0.8733 0.2244 0.9426 0.099 Uiso 1 1 calc GR . . . .
C31A C 0.7101(6) 0.5610(3) 0.5286(3) 0.0559(19) Uani 1 1 d . . . . .
C31B C 0.3215(6) 0.4095(2) 0.9716(3) 0.0517(17) Uani 1 1 d . . . . .
C31C C 0.8916(7) 0.3858(2) 0.8597(4) 0.063(2) Uani 1 1 d . . . . .
C32A C 0.6016(8) 0.5568(3) 0.5373(3) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.5464 0.5578 0.5086 0.078 Uiso 1 1 calc R . . . .
C32B C 0.4075(7) 0.4293(3) 0.9526(3) 0.059(2) Uani 1 1 d . . . . .
H32B H 0.4723 0.4340 0.9752 0.071 Uiso 1 1 calc R . . . .
C32C C 0.9099(7) 0.4218(3) 0.8840(3) 0.060(2) Uani 1 1 d . . . . .
H32C H 0.9688 0.4247 0.9106 0.071 Uiso 1 1 calc R . . . .
C33A C 0.5730(8) 0.5511(3) 0.5875(4) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.4988 0.5470 0.5929 0.078 Uiso 1 1 calc R . . . .
C33B C 0.4012(7) 0.4425(2) 0.9015(3) 0.0560(19) Uani 1 1 d . . . . .
H33B H 0.4611 0.4562 0.8894 0.067 Uiso 1 1 calc R . . . .
C33C C 0.8426(7) 0.4538(2) 0.8700(3) 0.0580(19) Uani 1 1 d . . . . .
H33C H 0.8563 0.4785 0.8868 0.070 Uiso 1 1 calc R . . . .
C34A C 0.6526(7) 0.5513(3) 0.6299(3) 0.059(2) Uani 1 1 d . . . . .
C34B C 0.3073(7) 0.4358(2) 0.8676(3) 0.0552(18) Uani 1 1 d . . . . .
C34C C 0.7564(7) 0.4500(2) 0.8319(3) 0.0574(19) Uani 1 1 d . . . . .
C35A C 0.7584(7) 0.5524(3) 0.6211(3) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.8132 0.5503 0.6499 0.077 Uiso 1 1 calc R . . . .
C35B C 0.2226(7) 0.4153(2) 0.8855(3) 0.0557(19) Uani 1 1 d . . . . .
H35B H 0.1595 0.4096 0.8623 0.067 Uiso 1 1 calc R . . . .
C35C C 0.7366(8) 0.4134(3) 0.8083(4) 0.068(2) Uani 1 1 d . . . . .
H35C H 0.6756 0.4102 0.7829 0.081 Uiso 1 1 calc R . . . .
C36A C 0.7895(8) 0.5565(3) 0.5708(4) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.8645 0.5563 0.5654 0.086 Uiso 1 1 calc R . . . .
C36B C 0.2279(7) 0.4031(2) 0.9361(3) 0.059(2) Uani 1 1 d . . . . .
H36B H 0.1670 0.3898 0.9477 0.070 Uiso 1 1 calc R . . . .
C36C C 0.8040(8) 0.3819(3) 0.8211(4) 0.068(2) Uani 1 1 d . . . . .
H36C H 0.7910 0.3573 0.8036 0.082 Uiso 1 1 calc R . . . .
C37A C 0.6194(6) 0.5500(3) 0.6846(3) 0.0550(18) Uani 1 1 d . . . . .
C37B C 0.3023(6) 0.4515(2) 0.8133(3) 0.0510(17) Uani 1 1 d . . . . .
C37C C 0.6867(6) 0.4849(2) 0.8140(3) 0.0524(18) Uani 1 1 d . . . . .
O38A O 0.6821(5) 0.5644(2) 0.7204(2) 0.0680(16) Uani 1 1 d . . . . .
O38B O 0.3665(5) 0.47890(17) 0.8049(2) 0.0591(13) Uani 1 1 d . . . . .
O38C O 0.7246(4) 0.51866(16) 0.8272(2) 0.0569(13) Uani 1 1 d . . . . .
O39A O 0.5325(5) 0.53287(18) 0.6899(2) 0.0640(15) Uani 1 1 d . . . . .
O39B O 0.2326(4) 0.43684(17) 0.7788(2) 0.0557(13) Uani 1 1 d . . . . .
O39C O 0.5993(4) 0.47882(16) 0.7860(2) 0.0598(14) Uani 1 1 d . . . . .
C41A C 1.2227(7) 0.5981(2) 0.3293(3) 0.0566(19) Uani 1 1 d . . . . .
C41B C -0.1191(6) 0.3869(2) 1.1799(3) 0.0554(18) Uani 1 1 d . . . . .
C41C C 0.9470(8) 0.1410(3) 0.8512(4) 0.065(2) Uani 1 1 d . . . . .
C42A C 1.2833(6) 0.6310(2) 0.3160(3) 0.0533(18) Uani 1 1 d . . . . .
H42A H 1.2497 0.6563 0.3120 0.064 Uiso 1 1 calc R . . . .
C42B C -0.1845(6) 0.3555(2) 1.1926(3) 0.0562(19) Uani 1 1 d . . . . .
H42B H -0.1539 0.3298 1.1976 0.067 Uiso 1 1 calc R . . . .
C42C C 1.0009(8) 0.1056(3) 0.8543(4) 0.071(2) Uani 1 1 d . . . . .
H42C H 1.0771 0.1051 0.8646 0.086 Uiso 1 1 calc R . . . .
C43A C 1.3933(6) 0.6265(2) 0.3088(3) 0.0541(18) Uani 1 1 d . . . . .
H43A H 1.4342 0.6488 0.2999 0.065 Uiso 1 1 calc R . . . .
C43B C -0.2923(7) 0.3614(2) 1.1980(3) 0.059(2) Uani 1 1 d . . . . .
H43B H -0.3354 0.3395 1.2067 0.071 Uiso 1 1 calc R . . . .
C43C C 0.9451(7) 0.0700(3) 0.8424(4) 0.065(2) Uani 1 1 d . . . . .
H43C H 0.9833 0.0456 0.8457 0.077 Uiso 1 1 calc R . . . .
C44A C 1.4437(6) 0.5896(2) 0.3144(3) 0.0537(18) Uani 1 1 d . . . . .
C44B C -0.3418(7) 0.3993(2) 1.1908(3) 0.0514(17) Uani 1 1 d . . . . .
C44C C 0.8370(8) 0.0704(3) 0.8261(3) 0.063(2) Uani 1 1 d . . . . .
C45A C 1.3836(7) 0.5577(2) 0.3309(4) 0.060(2) Uani 1 1 d . . . . .
H45A H 1.4176 0.5327 0.3368 0.072 Uiso 1 1 calc R . . . .
C45B C -0.2761(6) 0.4297(2) 1.1758(3) 0.0541(18) Uani 1 1 d . . . . .
H45B H -0.3068 0.4552 1.1692 0.065 Uiso 1 1 calc R . . . .
C45C C 0.7817(8) 0.1057(3) 0.8219(4) 0.071(2) Uani 1 1 d . . . . .
H45C H 0.7062 0.1060 0.8099 0.085 Uiso 1 1 calc R . . . .
C46A C 1.2763(7) 0.5623(2) 0.3387(4) 0.061(2) Uani 1 1 d . . . . .
H46A H 1.2376 0.5405 0.3509 0.073 Uiso 1 1 calc R . . . .
C46B C -0.1670(6) 0.4237(2) 1.1702(3) 0.0536(18) Uani 1 1 d . . . . .
H46B H -0.1243 0.4451 1.1597 0.064 Uiso 1 1 calc R . . . .
C46C C 0.8364(8) 0.1417(3) 0.8354(4) 0.072(2) Uani 1 1 d . . . . .
H46C H 0.7976 0.1660 0.8336 0.086 Uiso 1 1 calc R . . . .
C47A C 1.5574(7) 0.5838(2) 0.3045(3) 0.0557(19) Uani 1 1 d . . . . .
C47B C -0.4550(6) 0.4061(2) 1.2005(3) 0.0513(17) Uani 1 1 d . . . . .
C47C C 0.7769(7) 0.0320(3) 0.8097(3) 0.0557(19) Uani 1 1 d . . . . .
O48A O 1.6229(4) 0.61203(16) 0.3020(2) 0.0564(13) Uani 1 1 d . . . . .
O48B O -0.4888(4) 0.44235(15) 1.19897(19) 0.0500(12) Uani 1 1 d . . . . .
O48C O 0.6830(5) 0.03553(17) 0.7888(2) 0.0624(14) Uani 1 1 d . . . . .
O49A O 1.5901(4) 0.54764(16) 0.29956(19) 0.0510(12) Uani 1 1 d . . . . .
O49B O -0.5182(4) 0.37867(16) 1.2079(2) 0.0560(13) Uani 1 1 d . . . . .
O49C O 0.8285(5) 0.00037(16) 0.8184(2) 0.0595(14) Uani 1 1 d . . . . .
C60 C 1.3076(9) 0.3181(4) 0.8184(5) 0.084(3) Uani 1 1 d . . . . .
O61 O 1.3597(7) 0.3437(2) 0.8110(4) 0.099(2) Uani 1 1 d . . . . .
C62 C 1.3323(10) 0.2414(4) 0.8136(6) 0.094(3) Uani 1 1 d . . . . .
O63 O 1.3979(10) 0.2227(3) 0.8000(6) 0.154(5) Uani 1 1 d . . . . .
C64 C 1.3690(11) 0.2811(4) 0.6853(7) 0.106(4) Uani 1 1 d . . . . .
O65 O 1.4375(9) 0.2878(3) 0.7195(5) 0.120(3) Uani 1 1 d . . . . .
C66 C 1.3607(17) 0.2702(5) 0.5832(6) 0.136(7) Uani 1 1 d . . . . .
O67 O 1.4328(11) 0.2613(4) 0.5558(6) 0.159(5) Uani 1 1 d . . . . .
C71 C 1.5057(14) 0.1454(4) 0.8960(6) 0.112(4) Uani 1 1 d . . . . .
C72 C 1.5990(13) 0.1375(5) 0.9277(7) 0.126(5) Uani 1 1 d . . . . .
H72 H 1.6642 0.1326 0.9122 0.151 Uiso 1 1 calc R . . . .
C73 C 1.6024(13) 0.1364(5) 0.9810(7) 0.122(5) Uani 1 1 d . . . . .
H73 H 1.6673 0.1275 1.0006 0.146 Uiso 1 1 calc R . . . .
C74 C 1.5180(14) 0.1472(4) 1.0067(6) 0.106(4) Uani 1 1 d . . . . .
C75 C 1.4193(14) 0.1588(4) 0.9733(6) 0.115(4) Uani 1 1 d . . . . .
H75 H 1.3565 0.1670 0.9889 0.138 Uiso 1 1 calc R . . . .
C76 C 1.4165(15) 0.1582(4) 0.9202(6) 0.118(5) Uani 1 1 d . . . . .
H76 H 1.3525 0.1667 0.8995 0.141 Uiso 1 1 calc R . . . .
C77 C 1.5022(15) 0.1417(5) 0.8389(6) 0.129(5) Uani 1 1 d . . . . .
H77A H 1.5516 0.1611 0.8258 0.193 Uiso 1 1 calc GR . . . .
H77B H 1.4277 0.1465 0.8229 0.193 Uiso 1 1 calc GR . . . .
H77C H 1.5249 0.1150 0.8300 0.193 Uiso 1 1 calc GR . . . .
C78 C 1.5174(18) 0.1453(6) 1.0635(7) 0.161(7) Uani 1 1 d . . . . .
H78A H 1.5641 0.1235 1.0774 0.242 Uiso 1 1 calc GR . . . .
H78B H 1.4428 0.1409 1.0720 0.242 Uiso 1 1 calc GR . . . .
H78C H 1.5450 0.1703 1.0791 0.242 Uiso 1 1 calc GR . . . .
C81 C 1.7622(12) 0.2524(3) 0.6646(9) 0.127(6) Uani 1 1 d . . . . .
C82 C 1.8586(13) 0.2607(3) 0.6956(9) 0.122(5) Uani 1 1 d . . . . .
H82 H 1.9228 0.2644 0.6788 0.146 Uiso 1 1 calc R . . . .
C83 C 1.8664(11) 0.2637(4) 0.7495(8) 0.111(5) Uani 1 1 d . . . . .
H83 H 1.9354 0.2687 0.7684 0.134 Uiso 1 1 calc R . . . .
C84 C 1.7798(13) 0.2598(4) 0.7753(9) 0.119(5) Uani 1 1 d . . . . .
C85 C 1.6826(13) 0.2512(4) 0.7473(8) 0.116(5) Uani 1 1 d . . . . .
H85 H 1.6196 0.2479 0.7651 0.140 Uiso 1 1 calc R . . . .
C86 C 1.6742(11) 0.2473(4) 0.6963(10) 0.130(7) Uani 1 1 d . . . . .
H86 H 1.6046 0.2407 0.6791 0.156 Uiso 1 1 calc R . . . .
C87 C 1.7521(15) 0.2477(5) 0.6052(8) 0.138(6) Uani 1 1 d . . . . .
H87A H 1.8232 0.2525 0.5927 0.207 Uiso 1 1 calc GR . . . .
H87B H 1.6990 0.2669 0.5892 0.207 Uiso 1 1 calc GR . . . .
H87C H 1.7277 0.2209 0.5958 0.207 Uiso 1 1 calc GR . . . .
C88 C 1.7857(16) 0.2633(5) 0.8348(9) 0.146(7) Uani 1 1 d . . . . .
H88A H 1.8616 0.2607 0.8500 0.219 Uiso 1 1 calc GR . . . .
H88B H 1.7419 0.2423 0.8485 0.219 Uiso 1 1 calc GR . . . .
H88C H 1.7574 0.2891 0.8441 0.219 Uiso 1 1 calc GR . . . .
C91 C -0.3356(11) 0.3807(5) 0.9929(6) 0.103(4) Uani 1 1 d . . . . .
C92 C -0.3667(16) 0.3545(7) 1.0273(9) 0.162(8) Uani 1 1 d . . . . .
H92 H -0.3486 0.3574 1.0639 0.195 Uiso 1 1 calc R . . . .
C93 C -0.429(2) 0.3217(8) 1.0050(10) 0.203(11) Uani 1 1 d . . . . .
H93 H -0.4656 0.3049 1.0273 0.243 Uiso 1 1 calc R . . . .
C94 C -0.4382(16) 0.3140(8) 0.9525(8) 0.170(9) Uani 1 1 d . . . . .
C95 C -0.4017(14) 0.3407(6) 0.9221(8) 0.135(6) Uani 1 1 d . . . . .
H95 H -0.4087 0.3357 0.8856 0.162 Uiso 1 1 calc R . . . .
C96 C -0.3538(12) 0.3754(5) 0.9399(7) 0.116(5) Uani 1 1 d . . . . .
H96 H -0.3341 0.3952 0.9163 0.140 Uiso 1 1 calc R . . . .
C97 C -0.2786(15) 0.4178(5) 1.0143(8) 0.147(6) Uani 1 1 d . . . . .
H97A H -0.3224 0.4305 1.0391 0.220 Uiso 1 1 calc GR . . . .
H97B H -0.2695 0.4361 0.9855 0.220 Uiso 1 1 calc GR . . . .
H97C H -0.2069 0.4109 1.0320 0.220 Uiso 1 1 calc GR . . . .
C98 C -0.479(2) 0.2733(7) 0.9331(12) 0.217(12) Uani 1 1 d . . . . .
H98A H -0.4837 0.2725 0.8949 0.326 Uiso 1 1 calc GR . . . .
H98B H -0.5519 0.2686 0.9441 0.326 Uiso 1 1 calc GR . . . .
H98C H -0.4291 0.2528 0.9478 0.326 Uiso 1 1 calc GR . . . .
C101 C 0.0248(9) 0.4664(3) 1.0312(4) 0.073(2) Uani 1 1 d . . . . .
C102 C 0.0942(9) 0.4799(3) 0.9969(4) 0.078(3) Uani 1 1 d . . . . .
H102 H 0.1600 0.4660 0.9935 0.094 Uiso 1 1 calc R . . . .
C106 C -0.0702(9) 0.4868(3) 1.0327(5) 0.085(3) Uani 1 1 d . . . . .
H106 H -0.1216 0.4777 1.0549 0.102 Uiso 1 1 calc R . . . .
C107 C 0.0535(10) 0.4309(3) 1.0637(5) 0.095(4) Uani 1 1 d . . . . .
H10A H 0.0858 0.4392 1.0984 0.143 Uiso 1 1 calc GR . . . .
H10B H 0.1060 0.4147 1.0471 0.143 Uiso 1 1 calc GR . . . .
H10C H -0.0124 0.4153 1.0671 0.143 Uiso 1 1 calc GR . . . .
C111 C 0.9260(9) 0.4680(4) 0.4969(6) 0.090(3) Uani 1 1 d . . . . .
C112 C 0.9335(10) 0.4931(4) 0.4563(5) 0.094(4) Uani 1 1 d . . . . .
H112 H 0.8865 0.4890 0.4252 0.112 Uiso 1 1 calc R . . . .
C113 C 1.0063(11) 0.5246(4) 0.4579(5) 0.098(4) Uani 1 1 d . . . . .
H113 H 1.0094 0.5409 0.4281 0.118 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
Rh01 N12C 2.061(7) . ?
Rh01 N22C 2.093(7) . ?
Rh01 C60 1.904(12) . ?
Rh01 C62 1.858(13) . ?
Mn1 N12B 2.315(6) 3_667 ?
Mn1 N22B 2.234(6) 3_667 ?
Mn1 O38A 2.105(6) . ?
Mn1 O38C 2.088(5) . ?
Mn1 C47B 2.636(8) 3_567 ?
Mn1 O48B 2.187(5) 3_567 ?
Mn1 O49B 2.396(6) 3_567 ?
Cl1 Rh2 2.321(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A N11A 1.465(9) . ?
C1A N21A 1.439(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N11B 1.461(10) . ?
C1B N21B 1.457(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C N11C 1.436(11) . ?
C1C N21C 1.451(11) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C117 C111 1.505(19) . ?
Rh2 Cl2 2.359(3) . ?
Rh2 C64 1.825(17) . ?
Rh2 C66 1.748(17) . ?
Mn2 O38B 2.092(6) . ?
Mn2 O39A 2.106(6) . ?
Mn2 O39C 2.122(6) . ?
Mn2 O48B 2.226(5) 3_567 ?
Mn2 O48C 2.134(6) 2_656 ?
Mn2 O49A 2.226(5) 3_766 ?
Mn3 N12A 2.302(6) 3_666 ?
Mn3 N22A 2.230(6) 3_666 ?
Mn3 O39B 2.121(5) . ?
Mn3 O49A 2.152(5) 3_766 ?
Mn3 O49C 2.096(6) 2_656 ?
N11A N12A 1.365(9) . ?
N11A C15A 1.358(10) . ?
N11B N12B 1.372(9) . ?
N11B C15B 1.336(10) . ?
N11C N12C 1.380(10) . ?
N11C C15C 1.345(11) . ?
N12A Mn3 2.302(6) 3_666 ?
N12A C13A 1.334(10) . ?
N12B Mn1 2.315(6) 3_667 ?
N12B C13B 1.333(10) . ?
N12C C13C 1.331(11) . ?
C13A C14A 1.384(12) . ?
C13A C16A 1.508(11) . ?
C13B C14B 1.436(11) . ?
C13B C16B 1.492(12) . ?
C13C C14C 1.403(12) . ?
C13C C16C 1.492(13) . ?
C14A C15A 1.403(11) . ?
C14A C31A 1.477(11) . ?
C14B C15B 1.404(11) . ?
C14B C31B 1.458(11) . ?
C14C C15C 1.377(12) . ?
C14C C31C 1.495(12) . ?
C15A C17A 1.489(12) . ?
C15B C17B 1.482(11) . ?
C15C C17C 1.469(13) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
N21A N22A 1.382(9) . ?
N21A C25A 1.346(10) . ?
N21B N22B 1.370(9) . ?
N21B C25B 1.343(10) . ?
N21C N22C 1.359(10) . ?
N21C C25C 1.339(10) . ?
N22A Mn3 2.230(6) 3_666 ?
N22A C23A 1.344(9) . ?
N22B Mn1 2.234(6) 3_667 ?
N22B C23B 1.342(9) . ?
N22C C23C 1.328(11) . ?
C23A C24A 1.400(11) . ?
C23A C26A 1.483(12) . ?
C23B C24B 1.410(11) . ?
C23B C26B 1.476(12) . ?
C23C C24C 1.395(13) . ?
C23C C26C 1.519(14) . ?
C24A C25A 1.389(11) . ?
C24A C41A 1.480(11) . ?
C24B C25B 1.383(11) . ?
C24B C41B 1.482(11) . ?
C24C C25C 1.388(12) . ?
C24C C41C 1.482(12) . ?
C25A C27A 1.479(11) . ?
C25B C27B 1.500(11) . ?
C25C C27C 1.478(12) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C31A C32A 1.387(12) . ?
C31A C36A 1.393(13) . ?
C31B C32B 1.387(11) . ?
C31B C36B 1.412(12) . ?
C31C C32C 1.374(12) . ?
C31C C36C 1.396(13) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.392(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.386(12) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.388(12) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.389(13) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.393(12) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.374(12) . ?
C34A C35A 1.349(12) . ?
C34A C37A 1.511(11) . ?
C34B C35B 1.373(11) . ?
C34B C37B 1.493(11) . ?
C34C C35C 1.387(12) . ?
C34C C37C 1.503(11) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.397(13) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.361(11) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.369(13) . ?
C36A H36A 0.9500 . ?
C36B H36B 0.9500 . ?
C36C H36C 0.9500 . ?
C37A O38A 1.240(10) . ?
C37A O39A 1.237(9) . ?
C37B O38B 1.251(9) . ?
C37B O39B 1.270(10) . ?
C37C O38C 1.267(9) . ?
C37C O39C 1.250(10) . ?
C41A C42A 1.403(11) . ?
C41A C46A 1.388(12) . ?
C41B C42B 1.393(11) . ?
C41B C46B 1.389(11) . ?
C41C C42C 1.367(13) . ?
C41C C46C 1.382(13) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.398(11) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.366(11) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.405(12) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.393(11) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.423(11) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.355(13) . ?
C44A C45A 1.400(11) . ?
C44A C47A 1.465(11) . ?
C44B C45B 1.390(11) . ?
C44B C47B 1.463(11) . ?
C44C C45C 1.375(13) . ?
C44C C47C 1.530(12) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.369(11) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.384(11) . ?
C45C H45C 0.9500 . ?
C45C C46C 1.414(13) . ?
C46A H46A 0.9500 . ?
C46B H46B 0.9500 . ?
C46C H46C 0.9500 . ?
C47A O48A 1.255(9) . ?
C47A O49A 1.299(10) . ?
C47B Mn1 2.636(8) 3_567 ?
C47B O48B 1.294(10) . ?
C47B O49B 1.239(9) . ?
C47C O48C 1.229(10) . ?
C47C O49C 1.254(10) . ?
O48B Mn1 2.187(5) 3_567 ?
O48B Mn2 2.226(5) 3_567 ?
O48C Mn2 2.134(6) 2_646 ?
O49A Mn2 2.226(5) 3_766 ?
O49A Mn3 2.152(5) 3_766 ?
O49B Mn1 2.396(6) 3_567 ?
O49C Mn3 2.096(6) 2_646 ?
C60 O61 1.108(13) . ?
C62 O63 1.113(14) . ?
C64 O65 1.177(17) . ?
C66 O67 1.230(19) . ?
C71 C72 1.37(2) . ?
C71 C76 1.39(2) . ?
C71 C77 1.47(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.37(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.34(2) . ?
C74 C75 1.47(2) . ?
C74 C78 1.47(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.36(2) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 C82 1.39(2) . ?
C81 C86 1.44(3) . ?
C81 C87 1.53(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.39(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.32(2) . ?
C84 C85 1.36(2) . ?
C84 C88 1.53(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.31(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 C92 1.34(2) . ?
C91 C96 1.37(2) . ?
C91 C97 1.51(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.44(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.37(3) . ?
C94 C95 1.30(2) . ?
C94 C98 1.53(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.37(2) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C101 C102 1.373(14) . ?
C101 C106 1.364(14) . ?
C101 C107 1.486(14) . ?
C102 H102 0.9500 . ?
C102 C106 1.372(15) 3_567 ?
C106 C102 1.372(14) 3_567 ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C111 C112 1.357(18) . ?
C111 C113 1.381(18) 3_766 ?
C112 H112 0.9500 . ?
C112 C113 1.389(19) . ?
C113 C111 1.381(18) 3_766 ?
C113 H113 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12C Rh01 N22C 84.7(3) . . ?
C60 Rh01 N12C 92.2(4) . . ?
C60 Rh01 N22C 175.4(4) . . ?
C62 Rh01 N12C 179.6(5) . . ?
C62 Rh01 N22C 95.1(4) . . ?
C62 Rh01 C60 88.0(5) . . ?
N12B Mn1 C47B 79.5(2) 3_667 3_567 ?
N12B Mn1 O49B 77.4(2) 3_667 3_567 ?
N22B Mn1 N12B 80.3(2) 3_667 3_667 ?
N22B Mn1 C47B 134.9(2) 3_667 3_567 ?
N22B Mn1 O49B 107.9(2) 3_667 3_567 ?
O38A Mn1 N12B 166.8(2) . 3_667 ?
O38A Mn1 N22B 88.1(2) . 3_667 ?
O38A Mn1 C47B 104.8(2) . 3_567 ?
O38A Mn1 O48B 101.9(2) . 3_567 ?
O38A Mn1 O49B 100.4(2) . 3_567 ?
O38C Mn1 N12B 90.1(2) . 3_667 ?
O38C Mn1 N22B 95.3(2) . 3_667 ?
O38C Mn1 O38A 97.4(2) . . ?
O38C Mn1 C47B 124.5(2) . 3_567 ?
O38C Mn1 O48B 96.9(2) . 3_567 ?
O38C Mn1 O49B 151.0(2) . 3_567 ?
O48B Mn1 N12B 87.9(2) 3_567 3_667 ?
O48B Mn1 N22B 163.0(2) 3_567 3_667 ?
O48B Mn1 C47B 29.3(2) 3_567 3_567 ?
O48B Mn1 O49B 57.14(19) 3_567 3_567 ?
O49B Mn1 C47B 28.0(2) 3_567 3_567 ?
H1AA C1A H1AB 108.1 . . ?
N11A C1A H1AA 109.5 . . ?
N11A C1A H1AB 109.5 . . ?
N21A C1A H1AA 109.5 . . ?
N21A C1A H1AB 109.5 . . ?
N21A C1A N11A 110.7(6) . . ?
H1BA C1B H1BB 108.1 . . ?
N11B C1B H1BA 109.6 . . ?
N11B C1B H1BB 109.6 . . ?
N21B C1B H1BA 109.6 . . ?
N21B C1B H1BB 109.6 . . ?
N21B C1B N11B 110.3(6) . . ?
H1CA C1C H1CB 108.0 . . ?
N11C C1C H1CA 109.4 . . ?
N11C C1C H1CB 109.4 . . ?
N11C C1C N21C 111.2(7) . . ?
N21C C1C H1CA 109.4 . . ?
N21C C1C H1CB 109.4 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
Cl1 Rh2 Cl2 90.90(11) . . ?
C64 Rh2 Cl1 84.5(5) . . ?
C64 Rh2 Cl2 174.1(5) . . ?
C66 Rh2 Cl1 179.4(5) . . ?
C66 Rh2 Cl2 89.0(6) . . ?
C66 Rh2 C64 95.7(8) . . ?
O38B Mn2 O39A 175.5(2) . . ?
O38B Mn2 O39C 89.4(2) . . ?
O38B Mn2 O48B 90.4(2) . 3_567 ?
O38B Mn2 O48C 94.0(2) . 2_656 ?
O38B Mn2 O49A 85.7(2) . 3_766 ?
O39A Mn2 O39C 95.0(2) . . ?
O39A Mn2 O48B 90.8(2) . 3_567 ?
O39A Mn2 O48C 81.7(2) . 2_656 ?
O39A Mn2 O49A 92.9(2) . 3_766 ?
O39C Mn2 O48B 88.5(2) . 3_567 ?
O39C Mn2 O48C 175.9(2) . 2_656 ?
O39C Mn2 O49A 93.4(2) . 3_766 ?
O48C Mn2 O48B 89.2(2) 2_656 3_567 ?
O48C Mn2 O49A 89.1(2) 2_656 3_766 ?
O49A Mn2 O48B 175.66(19) 3_766 3_567 ?
N22A Mn3 N12A 82.3(2) 3_666 3_666 ?
O39B Mn3 N12A 161.5(2) . 3_666 ?
O39B Mn3 N22A 91.1(2) . 3_666 ?
O39B Mn3 O49A 95.9(2) . 3_766 ?
O49A Mn3 N12A 84.7(2) 3_766 3_666 ?
O49A Mn3 N22A 158.4(2) 3_766 3_666 ?
O49C Mn3 N12A 93.8(2) 2_656 3_666 ?
O49C Mn3 N22A 94.0(2) 2_656 3_666 ?
O49C Mn3 O39B 104.0(2) 2_656 . ?
O49C Mn3 O49A 104.0(2) 2_656 3_766 ?
N12A N11A C1A 118.4(6) . . ?
C15A N11A C1A 128.8(7) . . ?
C15A N11A N12A 112.3(6) . . ?
N12B N11B C1B 117.2(6) . . ?
C15B N11B C1B 129.9(7) . . ?
C15B N11B N12B 112.8(6) . . ?
N12C N11C C1C 116.7(7) . . ?
C15C N11C C1C 131.6(7) . . ?
C15C N11C N12C 111.1(7) . . ?
N11A N12A Mn3 119.9(5) . 3_666 ?
C13A N12A Mn3 135.0(5) . 3_666 ?
C13A N12A N11A 104.7(6) . . ?
N11B N12B Mn1 121.0(4) . 3_667 ?
C13B N12B Mn1 132.3(5) . 3_667 ?
C13B N12B N11B 105.2(6) . . ?
N11C N12C Rh01 120.3(5) . . ?
C13C N12C Rh01 133.7(6) . . ?
C13C N12C N11C 105.9(7) . . ?
N12A C13A C14A 112.0(7) . . ?
N12A C13A C16A 121.1(7) . . ?
C14A C13A C16A 126.9(7) . . ?
N12B C13B C14B 110.9(7) . . ?
N12B C13B C16B 121.0(7) . . ?
C14B C13B C16B 128.0(7) . . ?
N12C C13C C14C 109.7(8) . . ?
N12C C13C C16C 121.8(8) . . ?
C14C C13C C16C 128.5(8) . . ?
C13A C14A C15A 105.5(7) . . ?
C13A C14A C31A 129.6(7) . . ?
C15A C14A C31A 124.9(8) . . ?
C13B C14B C31B 127.9(7) . . ?
C15B C14B C13B 104.0(7) . . ?
C15B C14B C31B 128.0(7) . . ?
C13C C14C C31C 125.3(8) . . ?
C15C C14C C13C 106.6(8) . . ?
C15C C14C C31C 128.1(8) . . ?
N11A C15A C14A 105.5(7) . . ?
N11A C15A C17A 123.6(7) . . ?
C14A C15A C17A 131.0(8) . . ?
N11B C15B C14B 107.1(7) . . ?
N11B C15B C17B 124.6(7) . . ?
C14B C15B C17B 128.3(7) . . ?
N11C C15C C14C 106.6(8) . . ?
N11C C15C C17C 124.0(8) . . ?
C14C C15C C17C 129.2(8) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
N22A N21A C1A 117.3(6) . . ?
C25A N21A C1A 130.3(7) . . ?
C25A N21A N22A 112.3(6) . . ?
N22B N21B C1B 116.8(6) . . ?
C25B N21B C1B 131.0(6) . . ?
C25B N21B N22B 111.7(6) . . ?
N22C N21C C1C 117.4(7) . . ?
C25C N21C C1C 129.7(7) . . ?
C25C N21C N22C 112.7(7) . . ?
N21A N22A Mn3 123.0(4) . 3_666 ?
C23A N22A Mn3 131.5(5) . 3_666 ?
C23A N22A N21A 104.3(6) . . ?
N21B N22B Mn1 123.5(4) . 3_667 ?
C23B N22B Mn1 128.9(5) . 3_667 ?
C23B N22B N21B 105.5(6) . . ?
N21C N22C Rh01 119.3(5) . . ?
C23C N22C Rh01 133.8(6) . . ?
C23C N22C N21C 105.1(7) . . ?
N22A C23A C24A 111.1(7) . . ?
N22A C23A C26A 119.7(7) . . ?
C24A C23A C26A 129.1(7) . . ?
N22B C23B C24B 110.1(7) . . ?
N22B C23B C26B 120.3(7) . . ?
C24B C23B C26B 129.5(7) . . ?
N22C C23C C24C 110.5(8) . . ?
N22C C23C C26C 121.7(9) . . ?
C24C C23C C26C 127.6(9) . . ?
C23A C24A C41A 125.6(7) . . ?
C25A C24A C23A 105.9(7) . . ?
C25A C24A C41A 128.5(7) . . ?
C23B C24B C41B 125.6(7) . . ?
C25B C24B C23B 105.7(7) . . ?
C25B C24B C41B 128.7(7) . . ?
C23C C24C C41C 125.7(8) . . ?
C25C C24C C23C 106.1(8) . . ?
C25C C24C C41C 128.1(8) . . ?
N21A C25A C24A 106.4(7) . . ?
N21A C25A C27A 122.8(7) . . ?
C24A C25A C27A 130.7(7) . . ?
N21B C25B C24B 107.1(7) . . ?
N21B C25B C27B 122.9(7) . . ?
C24B C25B C27B 130.0(7) . . ?
N21C C25C C24C 105.6(7) . . ?
N21C C25C C27C 124.3(8) . . ?
C24C C25C C27C 130.1(8) . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C23C C26C H26G 109.5 . . ?
C23C C26C H26H 109.5 . . ?
C23C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C32A C31A C14A 120.5(8) . . ?
C32A C31A C36A 118.4(8) . . ?
C36A C31A C14A 121.1(7) . . ?
C32B C31B C14B 122.1(7) . . ?
C32B C31B C36B 116.7(7) . . ?
C36B C31B C14B 120.9(7) . . ?
C32C C31C C14C 121.2(8) . . ?
C32C C31C C36C 119.1(8) . . ?
C36C C31C C14C 119.5(8) . . ?
C31A C32A H32A 119.7 . . ?
C31A C32A C33A 120.5(9) . . ?
C33A C32A H32A 119.7 . . ?
C31B C32B H32B 119.3 . . ?
C33B C32B C31B 121.5(8) . . ?
C33B C32B H32B 119.3 . . ?
C31C C32C H32C 119.8 . . ?
C31C C32C C33C 120.3(8) . . ?
C33C C32C H32C 119.8 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.2(8) . . ?
C34A C33A H33A 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C32B C33B C34B 120.1(7) . . ?
C34B C33B H33B 119.9 . . ?
C32C C33C H33C 119.7 . . ?
C34C C33C C32C 120.7(8) . . ?
C34C C33C H33C 119.7 . . ?
C33A C34A C37A 119.6(7) . . ?
C35A C34A C33A 119.0(8) . . ?
C35A C34A C37A 121.4(8) . . ?
C33B C34B C37B 118.5(7) . . ?
C35B C34B C33B 119.0(8) . . ?
C35B C34B C37B 122.5(8) . . ?
C33C C34C C35C 118.9(8) . . ?
C33C C34C C37C 121.3(7) . . ?
C35C C34C C37C 119.7(8) . . ?
C34A C35A H35A 119.2 . . ?
C34A C35A C36A 121.6(8) . . ?
C36A C35A H35A 119.2 . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B C34B 120.9(8) . . ?
C36B C35B H35B 119.6 . . ?
C34C C35C H35C 119.5 . . ?
C36C C35C C34C 120.9(9) . . ?
C36C C35C H35C 119.5 . . ?
C31A C36A C35A 119.7(8) . . ?
C31A C36A H36A 120.2 . . ?
C35A C36A H36A 120.2 . . ?
C31B C36B H36B 119.1 . . ?
C35B C36B C31B 121.7(8) . . ?
C35B C36B H36B 119.1 . . ?
C31C C36C H36C 119.9 . . ?
C35C C36C C31C 120.1(9) . . ?
C35C C36C H36C 119.9 . . ?
O38A C37A C34A 118.2(7) . . ?
O39A C37A C34A 116.1(7) . . ?
O39A C37A O38A 125.7(7) . . ?
O38B C37B C34B 117.5(7) . . ?
O38B C37B O39B 124.2(7) . . ?
O39B C37B C34B 118.3(7) . . ?
O38C C37C C34C 116.3(7) . . ?
O39C C37C C34C 118.7(7) . . ?
O39C C37C O38C 125.0(7) . . ?
C37A O38A Mn1 129.9(5) . . ?
C37B O38B Mn2 145.1(5) . . ?
C37C O38C Mn1 125.8(5) . . ?
C37A O39A Mn2 138.6(6) . . ?
C37B O39B Mn3 124.5(5) . . ?
C37C O39C Mn2 145.0(5) . . ?
C42A C41A C24A 121.9(7) . . ?
C46A C41A C24A 119.6(7) . . ?
C46A C41A C42A 118.6(7) . . ?
C42B C41B C24B 122.5(7) . . ?
C46B C41B C24B 118.9(7) . . ?
C46B C41B C42B 118.6(7) . . ?
C42C C41C C24C 120.6(8) . . ?
C42C C41C C46C 119.3(9) . . ?
C46C C41C C24C 120.1(8) . . ?
C41A C42A H42A 120.2 . . ?
C43A C42A C41A 119.7(7) . . ?
C43A C42A H42A 120.2 . . ?
C41B C42B H42B 119.7 . . ?
C43B C42B C41B 120.6(8) . . ?
C43B C42B H42B 119.7 . . ?
C41C C42C H42C 119.5 . . ?
C41C C42C C43C 120.9(9) . . ?
C43C C42C H42C 119.5 . . ?
C42A C43A H43A 119.6 . . ?
C44A C43A C42A 120.9(7) . . ?
C44A C43A H43A 119.6 . . ?
C42B C43B H43B 119.1 . . ?
C42B C43B C44B 121.7(8) . . ?
C44B C43B H43B 119.1 . . ?
C42C C43C H43C 119.9 . . ?
C44C C43C C42C 120.2(9) . . ?
C44C C43C H43C 119.9 . . ?
C43A C44A C45A 118.4(7) . . ?
C43A C44A C47A 121.8(7) . . ?
C45A C44A C47A 119.8(7) . . ?
C43B C44B C47B 121.6(7) . . ?
C45B C44B C43B 116.6(7) . . ?
C45B C44B C47B 121.8(7) . . ?
C43C C44C C45C 119.8(8) . . ?
C43C C44C C47C 120.7(8) . . ?
C45C C44C C47C 119.5(8) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A C44A 120.6(8) . . ?
C46A C45A H45A 119.7 . . ?
C44B C45B H45B 119.2 . . ?
C46B C45B C44B 121.5(8) . . ?
C46B C45B H45B 119.2 . . ?
C44C C45C H45C 119.8 . . ?
C44C C45C C46C 120.5(9) . . ?
C46C C45C H45C 119.8 . . ?
C41A C46A H46A 119.2 . . ?
C45A C46A C41A 121.5(8) . . ?
C45A C46A H46A 119.2 . . ?
C41B C46B H46B 119.6 . . ?
C45B C46B C41B 120.9(7) . . ?
C45B C46B H46B 119.6 . . ?
C41C C46C C45C 119.3(9) . . ?
C41C C46C H46C 120.3 . . ?
C45C C46C H46C 120.3 . . ?
O48A C47A C44A 122.8(8) . . ?
O48A C47A O49A 120.0(8) . . ?
O49A C47A C44A 117.2(7) . . ?
C44B C47B Mn1 168.3(6) . 3_567 ?
O48B C47B Mn1 55.8(4) . 3_567 ?
O48B C47B C44B 117.0(7) . . ?
O49B C47B Mn1 65.2(4) . 3_567 ?
O49B C47B C44B 122.5(7) . . ?
O49B C47B O48B 120.5(7) . . ?
O48C C47C C44C 116.5(8) . . ?
O48C C47C O49C 126.6(8) . . ?
O49C C47C C44C 116.8(8) . . ?
Mn1 O48B Mn2 107.3(2) 3_567 3_567 ?
C47B O48B Mn1 95.0(4) . 3_567 ?
C47B O48B Mn2 134.1(5) . 3_567 ?
C47C O48C Mn2 145.5(6) . 2_646 ?
Mn3 O49A Mn2 108.6(2) 3_766 3_766 ?
C47A O49A Mn2 138.7(5) . 3_766 ?
C47A O49A Mn3 100.8(5) . 3_766 ?
C47B O49B Mn1 86.8(5) . 3_567 ?
C47C O49C Mn3 124.7(5) . 2_646 ?
O61 C60 Rh01 176.4(12) . . ?
O63 C62 Rh01 178.7(12) . . ?
O65 C64 Rh2 176.7(14) . . ?
O67 C66 Rh2 166.3(18) . . ?
C72 C71 C76 116.7(15) . . ?
C72 C71 C77 120.9(15) . . ?
C76 C71 C77 122.3(16) . . ?
C71 C72 H72 118.7 . . ?
C71 C72 C73 122.6(15) . . ?
C73 C72 H72 118.7 . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 123.0(15) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C75 114.9(14) . . ?
C73 C74 C78 124.6(17) . . ?
C78 C74 C75 120.3(16) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(16) . . ?
C76 C75 H75 119.5 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.1(17) . . ?
C75 C76 H76 119.4 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C82 C81 C86 111(2) . . ?
C82 C81 C87 124.7(19) . . ?
C86 C81 C87 124.7(15) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 C81 123.7(19) . . ?
C83 C82 H82 118.2 . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(16) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 C85 118(2) . . ?
C83 C84 C88 122.6(16) . . ?
C85 C84 C88 119.4(18) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 C84 121.5(19) . . ?
C86 C85 H85 119.3 . . ?
C81 C86 H86 117.6 . . ?
C85 C86 C81 124.8(15) . . ?
C85 C86 H86 117.6 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C91 C96 123.1(18) . . ?
C92 C91 C97 117.6(18) . . ?
C96 C91 C97 119.3(16) . . ?
C91 C92 H92 122.4 . . ?
C91 C92 C93 115(2) . . ?
C93 C92 H92 122.4 . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 122(2) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 C98 119(2) . . ?
C95 C94 C93 118(2) . . ?
C95 C94 C98 123(2) . . ?
C94 C95 H95 118.1 . . ?
C94 C95 C96 124(2) . . ?
C96 C95 H95 118.1 . . ?
C91 C96 H96 121.3 . . ?
C95 C96 C91 117.4(16) . . ?
C95 C96 H96 121.3 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C102 C101 C107 120.3(9) . . ?
C106 C101 C102 116.5(9) . . ?
C106 C101 C107 123.2(10) . . ?
C101 C102 H102 119.4 . . ?
C106 C102 C101 121.1(10) 3_567 . ?
C106 C102 H102 119.4 3_567 . ?
C101 C106 C102 122.3(10) . 3_567 ?
C101 C106 H106 118.8 . . ?
C102 C106 H106 118.8 3_567 . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C112 C111 C117 124.0(14) . . ?
C112 C111 C113 116.8(12) . 3_766 ?
C113 C111 C117 119.2(14) 3_766 . ?
C111 C112 H112 118.2 . . ?
C111 C112 C113 123.5(12) . . ?
C113 C112 H112 118.2 . . ?
C111 C113 C112 119.7(12) 3_766 . ?
C111 C113 H113 120.2 3_766 . ?
C112 C113 H113 120.2 . . ?

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
Rh01 N12C C13C C14C 178.7(6) . . . . ?
Rh01 N12C C13C C16C -0.2(14) . . . . ?
Rh01 N22C C23C C24C -162.7(7) . . . . ?
Rh01 N22C C23C C26C 12.8(15) . . . . ?
Mn1 N12B C13B C14B -165.7(5) 3_667 . . . ?
Mn1 N12B C13B C16B 14.8(12) 3_667 . . . ?
Mn1 N22B C23B C24B 164.9(5) 3_667 . . . ?
Mn1 N22B C23B C26B -12.3(12) 3_667 . . . ?
Mn1 C47B O48B Mn2 119.9(6) 3_567 . . 3_567 ?
C1A N11A N12A Mn3 15.8(9) . . . 3_666 ?
C1A N11A N12A C13A -170.8(6) . . . . ?
C1A N11A C15A C14A 169.2(7) . . . . ?
C1A N11A C15A C17A -10.5(13) . . . . ?
C1A N21A N22A Mn3 -6.7(8) . . . 3_666 ?
C1A N21A N22A C23A -175.5(6) . . . . ?
C1A N21A C25A C24A 175.5(7) . . . . ?
C1A N21A C25A C27A -2.2(13) . . . . ?
C1B N11B N12B Mn1 -8.6(8) . . . 3_667 ?
C1B N11B N12B C13B -176.0(6) . . . . ?
C1B N11B C15B C14B 175.2(7) . . . . ?
C1B N11B C15B C17B -6.6(13) . . . . ?
C1B N21B N22B Mn1 7.1(9) . . . 3_667 ?
C1B N21B N22B C23B 172.1(6) . . . . ?
C1B N21B C25B C24B -171.3(7) . . . . ?
C1B N21B C25B C27B 7.0(13) . . . . ?
C1C N11C N12C Rh01 -6.7(9) . . . . ?
C1C N11C N12C C13C 170.9(7) . . . . ?
C1C N11C C15C C14C -170.0(8) . . . . ?
C1C N11C C15C C17C 5.3(15) . . . . ?
C1C N21C N22C Rh01 -10.7(10) . . . . ?
C1C N21C N22C C23C -177.2(8) . . . . ?
C1C N21C C25C C24C 176.3(8) . . . . ?
C1C N21C C25C C27C -2.8(14) . . . . ?
C117 C111 C112 C113 179.5(14) . . . . ?
Cl2 Rh2 C66 O67 -114(6) . . . . ?
Mn3 N12A C13A C14A 171.5(6) 3_666 . . . ?
Mn3 N12A C13A C16A -7.7(12) 3_666 . . . ?
Mn3 N22A C23A C24A -168.5(5) 3_666 . . . ?
Mn3 N22A C23A C26A 13.5(11) 3_666 . . . ?
N11A C1A N21A N22A 67.6(8) . . . . ?
N11A C1A N21A C25A -107.8(9) . . . . ?
N11A N12A C13A C14A -0.4(9) . . . . ?
N11A N12A C13A C16A -179.6(7) . . . . ?
N11B C1B N21B N22B -69.7(8) . . . . ?
N11B C1B N21B C25B 101.5(9) . . . . ?
N11B N12B C13B C14B -0.2(8) . . . . ?
N11B N12B C13B C16B -179.7(7) . . . . ?
N11C C1C N21C N22C 68.6(10) . . . . ?
N11C C1C N21C C25C -106.8(10) . . . . ?
N11C N12C C13C C14C 1.5(9) . . . . ?
N11C N12C C13C C16C -177.3(8) . . . . ?
N12A N11A C15A C14A -2.3(9) . . . . ?
N12A N11A C15A C17A 178.0(8) . . . . ?
N12A C13A C14A C15A -0.9(10) . . . . ?
N12A C13A C14A C31A 178.8(8) . . . . ?
N12B N11B C15B C14B -1.4(9) . . . . ?
N12B N11B C15B C17B 176.8(7) . . . . ?
N12B C13B C14B C15B -0.6(9) . . . . ?
N12B C13B C14B C31B 175.6(7) . . . . ?
N12C N11C C15C C14C 1.1(9) . . . . ?
N12C N11C C15C C17C 176.5(8) . . . . ?
N12C C13C C14C C15C -0.9(10) . . . . ?
N12C C13C C14C C31C 179.2(8) . . . . ?
C13A C14A C15A N11A 1.9(9) . . . . ?
C13A C14A C15A C17A -178.5(9) . . . . ?
C13A C14A C31A C32A -54.2(13) . . . . ?
C13A C14A C31A C36A 127.3(10) . . . . ?
C13B C14B C15B N11B 1.2(8) . . . . ?
C13B C14B C15B C17B -177.0(8) . . . . ?
C13B C14B C31B C32B 42.1(12) . . . . ?
C13B C14B C31B C36B -131.8(9) . . . . ?
C13C C14C C15C N11C -0.2(9) . . . . ?
C13C C14C C15C C17C -175.2(9) . . . . ?
C13C C14C C31C C32C -103.9(11) . . . . ?
C13C C14C C31C C36C 70.6(12) . . . . ?
C14A C31A C32A C33A -174.0(8) . . . . ?
C14A C31A C36A C35A 171.5(9) . . . . ?
C14B C31B C32B C33B -173.3(8) . . . . ?
C14B C31B C36B C35B 174.8(8) . . . . ?
C14C C31C C32C C33C 173.9(8) . . . . ?
C14C C31C C36C C35C -175.4(9) . . . . ?
C15A N11A N12A Mn3 -171.7(5) . . . 3_666 ?
C15A N11A N12A C13A 1.7(9) . . . . ?
C15A C14A C31A C32A 125.5(10) . . . . ?
C15A C14A C31A C36A -53.1(13) . . . . ?
C15B N11B N12B Mn1 168.5(5) . . . 3_667 ?
C15B N11B N12B C13B 1.0(8) . . . . ?
C15B C14B C31B C32B -142.6(9) . . . . ?
C15B C14B C31B C36B 43.5(12) . . . . ?
C15C N11C N12C Rh01 -179.3(6) . . . . ?
C15C N11C N12C C13C -1.7(9) . . . . ?
C15C C14C C31C C32C 76.2(12) . . . . ?
C15C C14C C31C C36C -109.3(11) . . . . ?
C16A C13A C14A C15A 178.2(8) . . . . ?
C16A C13A C14A C31A -2.1(15) . . . . ?
C16B C13B C14B C15B 178.9(8) . . . . ?
C16B C13B C14B C31B -4.9(14) . . . . ?
C16C C13C C14C C15C 177.8(9) . . . . ?
C16C C13C C14C C31C -2.1(15) . . . . ?
N21A C1A N11A N12A -73.4(8) . . . . ?
N21A C1A N11A C15A 115.6(8) . . . . ?
N21A N22A C23A C24A -1.1(8) . . . . ?
N21A N22A C23A C26A -179.1(7) . . . . ?
N21B C1B N11B N12B 69.8(8) . . . . ?
N21B C1B N11B C15B -106.7(8) . . . . ?
N21B N22B C23B C24B 1.1(9) . . . . ?
N21B N22B C23B C26B -176.0(8) . . . . ?
N21C C1C N11C N12C -58.0(10) . . . . ?
N21C C1C N11C C15C 112.8(10) . . . . ?
N21C N22C C23C C24C 1.0(10) . . . . ?
N21C N22C C23C C26C 176.5(9) . . . . ?
N22A N21A C25A C24A -0.1(9) . . . . ?
N22A N21A C25A C27A -177.8(7) . . . . ?
N22A C23A C24A C25A 1.0(9) . . . . ?
N22A C23A C24A C41A -179.7(7) . . . . ?
N22B N21B C25B C24B 0.2(9) . . . . ?
N22B N21B C25B C27B 178.6(7) . . . . ?
N22B C23B C24B C25B -1.0(9) . . . . ?
N22B C23B C24B C41B 178.4(7) . . . . ?
N22C N21C C25C C24C 0.7(10) . . . . ?
N22C N21C C25C C27C -178.4(8) . . . . ?
N22C C23C C24C C25C -0.6(11) . . . . ?
N22C C23C C24C C41C -176.3(9) . . . . ?
C23A C24A C25A N21A -0.5(9) . . . . ?
C23A C24A C25A C27A 176.9(8) . . . . ?
C23A C24A C41A C42A 125.2(9) . . . . ?
C23A C24A C41A C46A -55.0(12) . . . . ?
C23B C24B C25B N21B 0.4(9) . . . . ?
C23B C24B C25B C27B -177.8(8) . . . . ?
C23B C24B C41B C42B -132.2(9) . . . . ?
C23B C24B C41B C46B 46.7(12) . . . . ?
C23C C24C C25C N21C 0.0(10) . . . . ?
C23C C24C C25C C27C 178.9(9) . . . . ?
C23C C24C C41C C42C 63.2(14) . . . . ?
C23C C24C C41C C46C -115.6(11) . . . . ?
C24A C41A C42A C43A -175.3(7) . . . . ?
C24A C41A C46A C45A 174.3(8) . . . . ?
C24B C41B C42B C43B 175.8(8) . . . . ?
C24B C41B C46B C45B -175.6(7) . . . . ?
C24C C41C C42C C43C -179.7(9) . . . . ?
C24C C41C C46C C45C 177.8(9) . . . . ?
C25A N21A N22A Mn3 169.5(5) . . . 3_666 ?
C25A N21A N22A C23A 0.7(8) . . . . ?
C25A C24A C41A C42A -55.7(12) . . . . ?
C25A C24A C41A C46A 124.1(9) . . . . ?
C25B N21B N22B Mn1 -165.7(5) . . . 3_667 ?
C25B N21B N22B C23B -0.8(8) . . . . ?
C25B C24B C41B C42B 47.0(13) . . . . ?
C25B C24B C41B C46B -134.1(9) . . . . ?
C25C N21C N22C Rh01 165.5(6) . . . . ?
C25C N21C N22C C23C -1.0(10) . . . . ?
C25C C24C C41C C42C -111.6(11) . . . . ?
C25C C24C C41C C46C 69.6(13) . . . . ?
C26A C23A C24A C25A 178.8(8) . . . . ?
C26A C23A C24A C41A -1.9(14) . . . . ?
C26B C23B C24B C25B 175.8(9) . . . . ?
C26B C23B C24B C41B -4.8(15) . . . . ?
C26C C23C C24C C25C -175.8(10) . . . . ?
C26C C23C C24C C41C 8.4(17) . . . . ?
C31A C14A C15A N11A -177.8(8) . . . . ?
C31A C14A C15A C17A 1.8(15) . . . . ?
C31A C32A C33A C34A 2.9(14) . . . . ?
C31B C14B C15B N11B -175.0(7) . . . . ?
C31B C14B C15B C17B 6.8(14) . . . . ?
C31B C32B C33B C34B -0.4(13) . . . . ?
C31C C14C C15C N11C 179.7(8) . . . . ?
C31C C14C C15C C17C 4.7(15) . . . . ?
C31C C32C C33C C34C 0.6(13) . . . . ?
C32A C31A C36A C35A -7.1(14) . . . . ?
C32A C33A C34A C35A -7.9(13) . . . . ?
C32A C33A C34A C37A 172.8(8) . . . . ?
C32B C31B C36B C35B 0.6(12) . . . . ?
C32B C33B C34B C35B -1.3(12) . . . . ?
C32B C33B C34B C37B 178.1(7) . . . . ?
C32C C31C C36C C35C -0.8(14) . . . . ?
C32C C33C C34C C35C 0.9(13) . . . . ?
C32C C33C C34C C37C -176.3(8) . . . . ?
C33A C34A C35A C36A 5.4(14) . . . . ?
C33A C34A C37A O38A -153.8(8) . . . . ?
C33A C34A C37A O39A 28.9(12) . . . . ?
C33B C34B C35B C36B 2.7(13) . . . . ?
C33B C34B C37B O38B -19.9(11) . . . . ?
C33B C34B C37B O39B 161.1(7) . . . . ?
C33C C34C C35C C36C -2.4(14) . . . . ?
C33C C34C C37C O38C 14.5(11) . . . . ?
C33C C34C C37C O39C -168.2(8) . . . . ?
C34A C35A C36A C31A 2.1(15) . . . . ?
C34A C37A O38A Mn1 174.1(6) . . . . ?
C34A C37A O39A Mn2 158.3(6) . . . . ?
C34B C35B C36B C31B -2.3(13) . . . . ?
C34B C37B O38B Mn2 150.8(7) . . . . ?
C34B C37B O39B Mn3 -163.9(5) . . . . ?
C34C C35C C36C C31C 2.3(15) . . . . ?
C34C C37C O38C Mn1 170.2(5) . . . . ?
C34C C37C O39C Mn2 174.1(7) . . . . ?
C35A C34A C37A O38A 27.0(13) . . . . ?
C35A C34A C37A O39A -150.4(9) . . . . ?
C35B C34B C37B O38B 159.5(8) . . . . ?
C35B C34B C37B O39B -19.6(11) . . . . ?
C35C C34C C37C O38C -162.7(8) . . . . ?
C35C C34C C37C O39C 14.6(12) . . . . ?
C36A C31A C32A C33A 4.5(14) . . . . ?
C36B C31B C32B C33B 0.8(12) . . . . ?
C36C C31C C32C C33C -0.6(13) . . . . ?
C37A C34A C35A C36A -175.3(8) . . . . ?
C37B C34B C35B C36B -176.7(8) . . . . ?
C37C C34C C35C C36C 174.9(9) . . . . ?
O38A C37A O39A Mn2 -18.8(15) . . . . ?
O38B C37B O39B Mn3 17.1(11) . . . . ?
O38C C37C O39C Mn2 -8.8(15) . . . . ?
O39A C37A O38A Mn1 -8.8(14) . . . . ?
O39B C37B O38B Mn2 -30.2(14) . . . . ?
O39C C37C O38C Mn1 -6.9(11) . . . . ?
C41A C24A C25A N21A -179.7(8) . . . . ?
C41A C24A C25A C27A -2.3(15) . . . . ?
C41A C42A C43A C44A 0.1(12) . . . . ?
C41B C24B C25B N21B -178.9(8) . . . . ?
C41B C24B C25B C27B 2.9(14) . . . . ?
C41B C42B C43B C44B 0.0(13) . . . . ?
C41C C24C C25C N21C 175.6(9) . . . . ?
C41C C24C C25C C27C -5.5(16) . . . . ?
C41C C42C C43C C44C 1.9(15) . . . . ?
C42A C41A C46A C45A -5.9(13) . . . . ?
C42A C43A C44A C45A -4.2(12) . . . . ?
C42A C43A C44A C47A 177.0(7) . . . . ?
C42B C41B C46B C45B 3.3(12) . . . . ?
C42B C43B C44B C45B 2.9(12) . . . . ?
C42B C43B C44B C47B -175.3(8) . . . . ?
C42C C41C C46C C45C -1.1(15) . . . . ?
C42C C43C C44C C45C -0.8(15) . . . . ?
C42C C43C C44C C47C 176.1(8) . . . . ?
C43A C44A C45A C46A 3.3(13) . . . . ?
C43A C44A C47A O48A 16.3(12) . . . . ?
C43A C44A C47A O49A -165.4(7) . . . . ?
C43B C44B C45B C46B -2.7(12) . . . . ?
C43B C44B C47B Mn1 -139(3) . . . 3_567 ?
C43B C44B C47B O48B 172.0(7) . . . . ?
C43B C44B C47B O49B -10.6(12) . . . . ?
C43C C44C C45C C46C -1.1(15) . . . . ?
C43C C44C C47C O48C -170.4(8) . . . . ?
C43C C44C C47C O49C 8.9(12) . . . . ?
C44A C45A C46A C41A 1.8(14) . . . . ?
C44A C47A O49A Mn2 56.4(10) . . . 3_766 ?
C44A C47A O49A Mn3 -168.3(6) . . . 3_766 ?
C44B C45B C46B C41B -0.3(12) . . . . ?
C44B C47B O48B Mn1 169.3(6) . . . 3_567 ?
C44B C47B O48B Mn2 -70.8(8) . . . 3_567 ?
C44B C47B O49B Mn1 -169.9(7) . . . 3_567 ?
C44C C45C C46C C41C 2.1(15) . . . . ?
C44C C47C O48C Mn2 174.5(7) . . . 2_646 ?
C44C C47C O49C Mn3 177.2(5) . . . 2_646 ?
C45A C44A C47A O48A -162.5(8) . . . . ?
C45A C44A C47A O49A 15.9(11) . . . . ?
C45B C44B C47B Mn1 43(3) . . . 3_567 ?
C45B C44B C47B O48B -6.1(11) . . . . ?
C45B C44B C47B O49B 171.4(7) . . . . ?
C45C C44C C47C O48C 6.5(12) . . . . ?
C45C C44C C47C O49C -174.2(8) . . . . ?
C46A C41A C42A C43A 4.9(12) . . . . ?
C46B C41B C42B C43B -3.1(12) . . . . ?
C46C C41C C42C C43C -0.9(15) . . . . ?
C47A C44A C45A C46A -177.9(8) . . . . ?
C47B C44B C45B C46B 175.5(7) . . . . ?
C47C C44C C45C C46C -178.1(9) . . . . ?
O48A C47A O49A Mn2 -125.2(7) . . . 3_766 ?
O48A C47A O49A Mn3 10.1(8) . . . 3_766 ?
O48B C47B O49B Mn1 7.5(7) . . . 3_567 ?
O48C C47C O49C Mn3 -3.7(12) . . . 2_646 ?
O49B C47B O48B Mn1 -8.2(7) . . . 3_567 ?
O49B C47B O48B Mn2 111.7(7) . . . 3_567 ?
O49C C47C O48C Mn2 -4.7(16) . . . 2_646 ?
C64 Rh2 C66 O67 69(6) . . . . ?
C71 C72 C73 C74 -8(3) . . . . ?
C72 C71 C76 C75 -7(2) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C72 C73 C74 C78 178.2(18) . . . . ?
C73 C74 C75 C76 0(2) . . . . ?
C74 C75 C76 C71 2(2) . . . . ?
C76 C71 C72 C73 9(3) . . . . ?
C77 C71 C72 C73 -172.6(16) . . . . ?
C77 C71 C76 C75 175.5(14) . . . . ?
C78 C74 C75 C76 -175.7(15) . . . . ?
C81 C82 C83 C84 -2(2) . . . . ?
C82 C81 C86 C85 2(2) . . . . ?
C82 C83 C84 C85 2(2) . . . . ?
C82 C83 C84 C88 -179.5(12) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C81 -2(2) . . . . ?
C86 C81 C82 C83 -0.5(17) . . . . ?
C87 C81 C82 C83 -178.2(13) . . . . ?
C87 C81 C86 C85 179.8(14) . . . . ?
C88 C84 C85 C86 -179.0(14) . . . . ?
C91 C92 C93 C94 12(4) . . . . ?
C92 C91 C96 C95 -3(2) . . . . ?
C92 C93 C94 C95 -10(4) . . . . ?
C92 C93 C94 C98 164(2) . . . . ?
C93 C94 C95 C96 1(4) . . . . ?
C94 C95 C96 C91 6(3) . . . . ?
C96 C91 C92 C93 -5(3) . . . . ?
C97 C91 C92 C93 174(2) . . . . ?
C97 C91 C96 C95 177.4(14) . . . . ?
C98 C94 C95 C96 -173(2) . . . . ?
C102 C101 C106 C102 -2.6(19) . . . 3_567 ?
C106 C101 C102 C106 2.6(19) . . . 3_567 ?
C107 C101 C102 C106 -178.6(12) . . . 3_567 ?
C107 C101 C106 C102 178.6(12) . . . 3_567 ?
C111 C112 C113 C111 -2(2) . . . 3_766 ?
C113 C111 C112 C113 1(2) 3_766 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT029_MnMOF-1RhCO2RhCl2CO2p-xylene 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?  
RESPONSE: The data was collected on the MX beamline of the Australian 
Synchrotron. Only omega/phi scans are possible and given the triclinic 
symmetry of the crystal collection of all data was not possible. 
Remounting the crystal in a different orientation was not possible as the 
sample was mounted remotely.
;
_vrf_PLAT058_MnMOF-1RhCO2RhCl2CO2p-xylene 
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
_vrf_PLAT059_MnMOF-1RhCO2RhCl2CO2p-xylene 
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This is not reported by XDS.
;
# end Validation Reply Form
