# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cucl_nai_cyclohexane
_database_code_depnum_ccdc_archive 'CCDC 2100590'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Cu I Mn3 N12 O12'
_chemical_formula_sum            'C75 H66 Cu I Mn3 N12 O12'
_chemical_formula_weight         1682.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H30N4O4Cu1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.334(2)
_cell_length_b                   34.440(8)
_cell_length_c                   13.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.47(2)
_cell_angle_gamma                90
_cell_volume                     5541(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.8690
_cell_measurement_theta_min      3.5480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3740
_diffrn_reflns_av_unetI/netI     0.9529
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19217
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   73.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0830   19.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00    9.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.5517  -99.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   19.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.5517   37.0000   60.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0113669000
_diffrn_orient_matrix_UB_12      -0.0201634000
_diffrn_orient_matrix_UB_13      -0.0024374000
_diffrn_orient_matrix_UB_21      -0.0457639000
_diffrn_orient_matrix_UB_22      0.0029396000
_diffrn_orient_matrix_UB_23      0.0287922000
_diffrn_orient_matrix_UB_31      -0.0331926000
_diffrn_orient_matrix_UB_32      0.0028939000
_diffrn_orient_matrix_UB_33      -0.0461200000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1682
_reflns_number_total             10966
_reflns_odcompleteness_completeness 96.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     494
_refine_ls_R_factor_all          0.5056
_refine_ls_R_factor_gt           0.1917
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4391
_refine_ls_wR_factor_ref         0.5919
_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 distances
 C65-C67
 1.45 with sigma of 0.02
 C74-C77
 1.45 with sigma of 0.02
 C44-C47
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C51 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim N11 \\sim N12 \\sim
N31 \\sim N32 \\sim N61 \\sim N62 \\sim O28 \\sim O29 \\sim O48 \\sim O49 \\sim
O78 \\sim O79: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C13) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C1, C13, C14, C15, C16, C17, C21, C22, C23, C24, C25, C26, C27, C33, C34, C35,
  C36, C37, C41, C42, C43, C44, C45, C46, C47, C51, C63, C64, C65, C66, C67,
 C71, C72, C73, C74, C75, C76, C77, N11, N12, N31, N32, N61, N62, O28, O29, O48,
  O49, O78, O79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_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
I1 I 0.8916(3) 0.250000 0.8873(2) 0.0509(11) Uani 1 2 d S T P . .
Mn1 Mn 1.2938(3) -0.06389(12) 1.3916(3) 0.0242(11) Uani 1 1 d . . . . .
C1 C 1.214(2) -0.1413(7) 1.2592(17) 0.021(5) Uani 1 1 d . U . . .
H1A H 1.194637 -0.166423 1.225564 0.025 Uiso 1 1 calc R U . . .
H1B H 1.271805 -0.146265 1.314381 0.025 Uiso 1 1 calc R U . . .
Mn2 Mn 1.500000 0.000000 1.500000 0.0244(15) Uani 1 2 d S . P . .
Cu3 Cu 0.9190(4) 0.250000 1.0752(4) 0.0450(16) Uani 1 2 d S T P . .
N11 N 1.1216(17) -0.1259(6) 1.3021(14) 0.023(4) Uani 1 1 d . U . . .
N12 N 1.1361(15) -0.0981(6) 1.3776(13) 0.016(4) Uani 1 1 d . U . . .
C13 C 1.036(2) -0.0859(8) 1.4016(19) 0.028(6) Uani 1 1 d . U . . .
C14 C 0.958(2) -0.1042(8) 1.346(2) 0.030(5) Uani 1 1 d . U . . .
C15 C 1.014(2) -0.1291(8) 1.2772(18) 0.024(5) Uani 1 1 d . U . . .
C16 C 1.0346(19) -0.0531(7) 1.4746(16) 0.016(6) Uiso 1 1 d . U . . .
H16A H 1.043039 -0.063109 1.544956 0.023 Uiso 1 1 calc R U . . .
H16B H 0.965150 -0.039339 1.463820 0.023 Uiso 1 1 calc R U . . .
H16C H 1.094372 -0.035262 1.463524 0.023 Uiso 1 1 calc R U . . .
C17 C 0.973(2) -0.1603(8) 1.203(2) 0.046(9) Uani 1 1 d . U . . .
H17A H 1.014717 -0.159564 1.141870 0.069 Uiso 1 1 calc R U . . .
H17B H 0.895907 -0.155813 1.182069 0.069 Uiso 1 1 calc R U . . .
H17C H 0.981713 -0.185820 1.235473 0.069 Uiso 1 1 calc R U . . .
C21 C 0.841(2) -0.1001(8) 1.3416(19) 0.027(5) Uani 1 1 d . U . . .
C22 C 0.773(2) -0.1318(9) 1.352(2) 0.041(7) Uani 1 1 d . U . . .
H22 H 0.803115 -0.157268 1.356512 0.049 Uiso 1 1 calc R U . . .
C23 C 0.659(2) -0.1265(8) 1.3562(18) 0.034(6) Uani 1 1 d . U . . .
H23 H 0.611515 -0.148062 1.356302 0.040 Uiso 1 1 calc R U . . .
C24 C 0.618(2) -0.0872(7) 1.3602(19) 0.024(6) Uiso 1 1 d . U . . .
C25 C 0.682(2) -0.0568(9) 1.3493(18) 0.033(7) Uiso 1 1 d . U . . .
H25 H 0.652675 -0.031329 1.350862 0.039 Uiso 1 1 calc R U . . .
C26 C 0.797(2) -0.0624(8) 1.3347(18) 0.028(6) Uani 1 1 d . U . . .
H26 H 0.841105 -0.040856 1.320741 0.033 Uiso 1 1 calc R U . . .
C27 C 0.497(2) -0.0833(7) 1.3721(18) 0.014(5) Uiso 1 1 d . U . . .
O28 O 0.4338(14) -0.1114(5) 1.3767(14) 0.039(5) Uani 1 1 d . U . . .
O29 O 0.4681(13) -0.0490(6) 1.3840(13) 0.038(5) Uani 1 1 d . U . . .
N31 N 1.2544(17) -0.1150(6) 1.1848(14) 0.023(5) Uani 1 1 d . U . . .
N32 N 1.2755(15) -0.0758(6) 1.2163(14) 0.016(5) Uiso 1 1 d . U . . .
C33 C 1.304(2) -0.0583(8) 1.1294(19) 0.025(6) Uiso 1 1 d . U . . .
C34 C 1.285(2) -0.0871(7) 1.045(2) 0.026(6) Uiso 1 1 d . U . . .
C35 C 1.267(2) -0.1215(7) 1.0811(18) 0.023(6) Uani 1 1 d . U . . .
C36 C 1.346(2) -0.0177(7) 1.140(2) 0.032(7) Uiso 1 1 d . U . . .
H36A H 1.284661 0.000315 1.142355 0.049 Uiso 1 1 calc R U . . .
H36B H 1.387390 -0.011341 1.081369 0.049 Uiso 1 1 calc R U . . .
H36C H 1.393288 -0.015391 1.203522 0.049 Uiso 1 1 calc R U . . .
C37 C 1.247(2) -0.1606(6) 1.0317(17) 0.027(7) Uani 1 1 d . U . . .
H37A H 1.285758 -0.162248 0.969327 0.040 Uiso 1 1 calc R U . . .
H37B H 1.168785 -0.164064 1.014130 0.040 Uiso 1 1 calc R U . . .
H37C H 1.273125 -0.181069 1.079597 0.040 Uiso 1 1 calc R U . . .
C41 C 1.301(2) -0.0761(8) 0.937(2) 0.029(6) Uani 1 1 d . U . . .
C42 C 1.375(2) -0.0507(7) 0.9074(18) 0.024(6) Uani 1 1 d . U . . .
H42 H 1.420356 -0.037070 0.957653 0.029 Uiso 1 1 calc R U . . .
C43 C 1.387(2) -0.0441(8) 0.8056(18) 0.023(6) Uani 1 1 d . U . . .
H43 H 1.441137 -0.025990 0.789524 0.027 Uiso 1 1 calc R U . . .
C44 C 1.3289(18) -0.0609(7) 0.7261(15) 0.015(5) Uiso 1 1 d D U . . .
C45 C 1.2558(19) -0.0888(7) 0.7608(18) 0.020(6) Uiso 1 1 d . U . . .
H45 H 1.214306 -0.103860 0.711089 0.024 Uiso 1 1 calc R U . . .
C46 C 1.241(2) -0.0955(7) 0.8670(18) 0.021(6) Uiso 1 1 d . U . . .
H46 H 1.188634 -0.113763 0.886327 0.026 Uiso 1 1 calc R U . . .
C47 C 1.342(2) -0.0557(8) 0.6163(16) 0.027(7) Uiso 1 1 d D U . . .
O48 O 1.2884(14) -0.0749(5) 0.5518(13) 0.031(5) Uiso 1 1 d . U . . .
O49 O 1.4041(16) -0.0293(6) 0.6006(14) 0.048(6) Uiso 1 1 d . U . . .
C51 C 0.873(3) 0.250000 1.314(3) 0.041(8) Uani 1 2 d S TU P . .
H51A H 0.795785 0.250000 1.287639 0.050 Uiso 1 2 calc R U P . .
H51B H 0.877189 0.250000 1.389728 0.050 Uiso 1 2 calc R U P . .
N61 N 0.9285(19) 0.2158(7) 1.2766(18) 0.043(5) Uani 1 1 d . U . . .
N62 N 0.9447(18) 0.2067(7) 1.1800(18) 0.038(5) Uani 1 1 d . U . . .
C63 C 0.999(2) 0.1735(8) 1.186(2) 0.036(6) Uani 1 1 d . U . . .
C64 C 1.021(2) 0.1596(8) 1.278(2) 0.031(5) Uani 1 1 d . U . . .
C65 C 0.978(2) 0.1843(8) 1.3423(18) 0.034(6) Uani 1 1 d D U . . .
C66 C 1.030(2) 0.1585(8) 1.0878(18) 0.037(8) Uani 1 1 d . U . . .
H66A H 1.049178 0.180269 1.044308 0.056 Uiso 1 1 calc R U . . .
H66B H 0.968756 0.144196 1.053619 0.056 Uiso 1 1 calc R U . . .
H66C H 1.092579 0.141174 1.099525 0.056 Uiso 1 1 calc R U . . .
C67 C 0.973(3) 0.1873(9) 1.4551(17) 0.063(10) Uani 1 1 d D U . . .
H67A H 0.943094 0.163307 1.481302 0.094 Uiso 1 1 calc R U . . .
H67B H 0.927274 0.209301 1.471071 0.094 Uiso 1 1 calc R U . . .
H67C H 1.046981 0.191289 1.487293 0.094 Uiso 1 1 calc R U . . .
C71 C 1.085(2) 0.1258(8) 1.3154(19) 0.025(5) Uani 1 1 d . U . . .
C72 C 1.181(2) 0.1272(7) 1.3719(19) 0.028(6) Uani 1 1 d . U . . .
H72 H 1.207329 0.151758 1.395482 0.034 Uiso 1 1 calc R U . . .
C73 C 1.239(2) 0.0958(7) 1.396(2) 0.032(6) Uani 1 1 d . U . . .
H73 H 1.303450 0.098084 1.440554 0.038 Uiso 1 1 calc R U . . .
C74 C 1.207(2) 0.0593(7) 1.357(2) 0.032(6) Uani 1 1 d D U . . .
C75 C 1.117(2) 0.0576(8) 1.2927(18) 0.029(7) Uiso 1 1 d . U . . .
H75 H 1.095343 0.033100 1.264514 0.035 Uiso 1 1 calc R U . . .
C76 C 1.052(2) 0.0910(8) 1.264(2) 0.032(7) Uiso 1 1 d . U . . .
H76 H 0.991477 0.089921 1.215208 0.038 Uiso 1 1 calc R U . . .
C77 C 1.267(2) 0.0240(7) 1.393(2) 0.026(6) Uani 1 1 d D U . . .
O78 O 1.3661(15) 0.0285(5) 1.4273(14) 0.040(5) Uani 1 1 d . U . . .
O79 O 1.2301(15) -0.0079(5) 1.3696(12) 0.033(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3 2.455(6) . ?
Mn1 N12 2.27(2) . ?
Mn1 C27 2.63(3) 1_655 ?
Mn1 O28 2.398(19) 1_655 ?
Mn1 O29 2.220(17) 1_655 ?
Mn1 N32 2.324(18) . ?
Mn1 O48 2.136(17) 1_556 ?
Mn1 O79 2.094(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.41(3) . ?
C1 N31 1.45(3) . ?
Mn2 O29 2.28(2) 1_655 ?
Mn2 O29 2.28(2) 3_758 ?
Mn2 O49 2.10(2) 1_556 ?
Mn2 O49 2.10(2) 3_857 ?
Mn2 O78 2.085(17) 3_858 ?
Mn2 O78 2.085(16) . ?
Cu3 N62 2.03(2) . ?
Cu3 N62 2.03(2) 4_565 ?
N11 N12 1.38(3) . ?
N11 C15 1.35(3) . ?
N12 C13 1.36(3) . ?
C13 C14 1.32(3) . ?
C13 C16 1.48(3) . ?
C14 C15 1.45(3) . ?
C14 C21 1.45(3) . ?
C15 C17 1.51(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.39(3) . ?
C21 C26 1.41(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.45(4) . ?
C24 C25 1.32(3) . ?
C24 C27 1.52(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.45(3) . ?
C26 H26 0.9500 . ?
C27 O28 1.25(3) . ?
C27 O29 1.25(3) . ?
N31 N32 1.43(3) . ?
N31 C35 1.39(3) . ?
N32 C33 1.36(3) . ?
C33 C34 1.49(3) . ?
C33 C36 1.49(3) . ?
C34 C35 1.30(3) . ?
C34 C41 1.49(3) . ?
C35 C37 1.51(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.35(3) . ?
C41 C46 1.32(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.37(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.35(3) . ?
C44 C45 1.42(3) . ?
C44 C47 1.469(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.43(3) . ?
C46 H46 0.9500 . ?
C47 O48 1.23(3) . ?
C47 O49 1.22(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N61 1.46(3) 4_565 ?
C51 N61 1.46(3) . ?
N61 N62 1.33(3) . ?
N61 C65 1.48(3) . ?
N62 C63 1.32(3) . ?
C63 C64 1.31(3) . ?
C63 C66 1.46(3) . ?
C64 C65 1.33(3) . ?
C64 C71 1.47(4) . ?
C65 C67 1.485(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.34(3) . ?
C71 C76 1.42(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.32(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.40(3) . ?
C74 C75 1.34(3) . ?
C74 C77 1.482(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.43(3) . ?
C76 H76 0.9500 . ?
C77 O78 1.27(3) . ?
C77 O79 1.22(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
N12 Mn1 C27 132.7(8) . 1_655 ?
N12 Mn1 O28 104.9(7) . 1_655 ?
N12 Mn1 N32 79.2(7) . . ?
O28 Mn1 C27 28.3(6) 1_655 1_655 ?
O29 Mn1 N12 160.6(8) 1_655 . ?
O29 Mn1 C27 28.3(7) 1_655 1_655 ?
O29 Mn1 O28 56.5(7) 1_655 1_655 ?
O29 Mn1 N32 90.9(7) 1_655 . ?
N32 Mn1 C27 83.1(7) . 1_655 ?
N32 Mn1 O28 79.3(6) . 1_655 ?
O48 Mn1 N12 84.0(7) 1_556 . ?
O48 Mn1 C27 98.8(7) 1_556 1_655 ?
O48 Mn1 O28 92.1(7) 1_556 1_655 ?
O48 Mn1 O29 100.9(7) 1_556 1_655 ?
O48 Mn1 N32 158.3(7) 1_556 . ?
O79 Mn1 N12 99.1(7) . . ?
O79 Mn1 C27 124.9(8) . 1_655 ?
O79 Mn1 O28 151.9(7) . 1_655 ?
O79 Mn1 O29 97.7(8) . 1_655 ?
O79 Mn1 N32 91.2(7) . . ?
O79 Mn1 O48 105.0(7) . 1_556 ?
H1A C1 H1B 108.0 . . ?
N11 C1 H1A 109.4 . . ?
N11 C1 H1B 109.4 . . ?
N11 C1 N31 111(2) . . ?
N31 C1 H1A 109.4 . . ?
N31 C1 H1B 109.4 . . ?
O29 Mn2 O29 180.0 1_655 3_758 ?
O49 Mn2 O29 90.8(7) 3_857 1_655 ?
O49 Mn2 O29 90.8(7) 1_556 3_758 ?
O49 Mn2 O29 89.2(7) 3_857 3_758 ?
O49 Mn2 O29 89.2(7) 1_556 1_655 ?
O49 Mn2 O49 180.0(10) 3_857 1_556 ?
O78 Mn2 O29 92.6(7) 3_858 1_655 ?
O78 Mn2 O29 87.4(7) 3_858 3_758 ?
O78 Mn2 O29 87.4(7) . 1_655 ?
O78 Mn2 O29 92.6(7) . 3_758 ?
O78 Mn2 O49 92.7(8) . 1_556 ?
O78 Mn2 O49 92.7(8) 3_858 3_857 ?
O78 Mn2 O49 87.3(8) 3_858 1_556 ?
O78 Mn2 O49 87.3(8) . 3_857 ?
O78 Mn2 O78 180.0(9) . 3_858 ?
N62 Cu3 I1 132.6(7) . . ?
N62 Cu3 I1 132.6(7) 4_565 . ?
N62 Cu3 N62 94.4(13) . 4_565 ?
N12 N11 C1 119(2) . . ?
C15 N11 C1 133(2) . . ?
C15 N11 N12 108(2) . . ?
N11 N12 Mn1 118.8(15) . . ?
C13 N12 Mn1 127.2(17) . . ?
C13 N12 N11 108.2(19) . . ?
N12 C13 C16 116(2) . . ?
C14 C13 N12 111(2) . . ?
C14 C13 C16 133(2) . . ?
C13 C14 C15 105(2) . . ?
C13 C14 C21 131(3) . . ?
C15 C14 C21 124(2) . . ?
N11 C15 C14 108(2) . . ?
N11 C15 C17 119(2) . . ?
C14 C15 C17 132(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 122(3) . . ?
C22 C21 C26 120(3) . . ?
C26 C21 C14 118(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118(2) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C27 116(2) . . ?
C25 C24 C23 122(3) . . ?
C25 C24 C27 123(2) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119(3) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C24 C27 Mn1 170.2(18) . 1_455 ?
O28 C27 Mn1 65.7(13) . 1_455 ?
O28 C27 C24 124(2) . . ?
O28 C27 O29 123(2) . . ?
O29 C27 Mn1 57.5(13) . 1_455 ?
O29 C27 C24 113(2) . . ?
C27 O28 Mn1 86.1(15) . 1_455 ?
Mn1 O29 Mn2 105.0(7) 1_455 1_455 ?
C27 O29 Mn1 94.2(16) . 1_455 ?
C27 O29 Mn2 138.3(16) . 1_455 ?
N32 N31 C1 117.6(19) . . ?
C35 N31 C1 129(2) . . ?
C35 N31 N32 114(2) . . ?
N31 N32 Mn1 116.9(14) . . ?
C33 N32 Mn1 137.4(16) . . ?
C33 N32 N31 103.4(19) . . ?
N32 C33 C34 107(2) . . ?
N32 C33 C36 117(2) . . ?
C34 C33 C36 137(2) . . ?
C35 C34 C33 111(2) . . ?
C35 C34 C41 128(2) . . ?
C41 C34 C33 121(2) . . ?
N31 C35 C37 122(2) . . ?
C34 C35 N31 104(2) . . ?
C34 C35 C37 133(2) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 126(2) . . ?
C46 C41 C34 115(2) . . ?
C46 C41 C42 119(3) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 116.9 . . ?
C44 C43 C42 126(3) . . ?
C44 C43 H43 116.9 . . ?
C43 C44 C45 111(2) . . ?
C43 C44 C47 128(2) . . ?
C45 C44 C47 121(2) . . ?
C44 C45 H45 118.2 . . ?
C44 C45 C46 124(2) . . ?
C46 C45 H45 118.2 . . ?
C41 C46 C45 119(2) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
O48 C47 C44 121(2) . . ?
O49 C47 C44 112(2) . . ?
O49 C47 O48 127(2) . . ?
C47 O48 Mn1 121.5(16) . 1_554 ?
C47 O49 Mn2 149.2(18) . 1_554 ?
H51A C51 H51B 108.5 . . ?
N61 C51 H51A 110.3 4_565 . ?
N61 C51 H51A 110.3 . . ?
N61 C51 H51B 110.3 . . ?
N61 C51 H51B 110.3 4_565 . ?
N61 C51 N61 107(3) 4_565 . ?
C51 N61 C65 125(2) . . ?
N62 N61 C51 128(3) . . ?
N62 N61 C65 107(2) . . ?
N61 N62 Cu3 116.1(18) . . ?
C63 N62 Cu3 137(2) . . ?
C63 N62 N61 105(2) . . ?
N62 C63 C66 115(3) . . ?
C64 C63 N62 116(3) . . ?
C64 C63 C66 129(3) . . ?
C63 C64 C65 106(3) . . ?
C63 C64 C71 132(3) . . ?
C65 C64 C71 122(2) . . ?
N61 C65 C67 119(2) . . ?
C64 C65 N61 106(2) . . ?
C64 C65 C67 136(3) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 126(2) . . ?
C72 C71 C76 120(3) . . ?
C76 C71 C64 113(2) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 C71 123(3) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 121(2) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C77 120(2) . . ?
C75 C74 C73 118(2) . . ?
C75 C74 C77 122(2) . . ?
C74 C75 H75 118.5 . . ?
C74 C75 C76 123(2) . . ?
C76 C75 H75 118.5 . . ?
C71 C76 C75 115(2) . . ?
C71 C76 H76 122.5 . . ?
C75 C76 H76 122.5 . . ?
O78 C77 C74 117(2) . . ?
O79 C77 C74 119(2) . . ?
O79 C77 O78 122(2) . . ?
C77 O78 Mn2 143.5(17) . . ?
C77 O79 Mn1 131.7(17) . . ?

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 N12 C13 C14 152.3(18) . . . . ?
Mn1 N12 C13 C16 -22(3) . . . . ?
Mn1 C27 O29 Mn2 118(2) 1_455 . . 1_455 ?
Mn1 N32 C33 C34 168.3(17) . . . . ?
Mn1 N32 C33 C36 -11(4) . . . . ?
C1 N11 N12 Mn1 21(3) . . . . ?
C1 N11 N12 C13 176(2) . . . . ?
C1 N11 C15 C14 -176(3) . . . . ?
C1 N11 C15 C17 14(4) . . . . ?
C1 N31 N32 Mn1 18(2) . . . . ?
C1 N31 N32 C33 -175.8(19) . . . . ?
C1 N31 C35 C34 168(2) . . . . ?
C1 N31 C35 C37 -5(4) . . . . ?
Cu3 N62 C63 C64 160(2) . . . . ?
Cu3 N62 C63 C66 -17(4) . . . . ?
N11 C1 N31 N32 52(3) . . . . ?
N11 C1 N31 C35 -121(3) . . . . ?
N11 N12 C13 C14 0(3) . . . . ?
N11 N12 C13 C16 -174.4(19) . . . . ?
N12 N11 C15 C14 -4(3) . . . . ?
N12 N11 C15 C17 -174(2) . . . . ?
N12 C13 C14 C15 -2(3) . . . . ?
N12 C13 C14 C21 -178(3) . . . . ?
C13 C14 C15 N11 4(3) . . . . ?
C13 C14 C15 C17 173(3) . . . . ?
C13 C14 C21 C22 -128(3) . . . . ?
C13 C14 C21 C26 47(4) . . . . ?
C14 C21 C22 C23 175(2) . . . . ?
C14 C21 C26 C25 -169(2) . . . . ?
C15 N11 N12 Mn1 -152.3(16) . . . . ?
C15 N11 N12 C13 3(3) . . . . ?
C15 C14 C21 C22 58(4) . . . . ?
C15 C14 C21 C26 -127(3) . . . . ?
C16 C13 C14 C15 171(3) . . . . ?
C16 C13 C14 C21 -5(5) . . . . ?
C21 C14 C15 N11 180(3) . . . . ?
C21 C14 C15 C17 -12(5) . . . . ?
C21 C22 C23 C24 -6(4) . . . . ?
C22 C21 C26 C25 6(4) . . . . ?
C22 C23 C24 C25 7(4) . . . . ?
C22 C23 C24 C27 -176(2) . . . . ?
C23 C24 C25 C26 -1(4) . . . . ?
C23 C24 C27 O28 -1(4) . . . . ?
C23 C24 C27 O29 174(2) . . . . ?
C24 C25 C26 C21 -6(4) . . . . ?
C24 C27 O28 Mn1 -180(2) . . . 1_455 ?
C24 C27 O29 Mn1 178.7(17) . . . 1_455 ?
C24 C27 O29 Mn2 -63(3) . . . 1_455 ?
C25 C24 C27 O28 176(3) . . . . ?
C25 C24 C27 O29 -9(4) . . . . ?
C26 C21 C22 C23 0(4) . . . . ?
C27 C24 C25 C26 -178(2) . . . . ?
O28 C27 O29 Mn1 -6(3) . . . 1_455 ?
O28 C27 O29 Mn2 112(3) . . . 1_455 ?
O29 C27 O28 Mn1 5(2) . . . 1_455 ?
N31 C1 N11 N12 -79(2) . . . . ?
N31 C1 N11 C15 92(3) . . . . ?
N31 N32 C33 C34 7(2) . . . . ?
N31 N32 C33 C36 -172(2) . . . . ?
N32 N31 C35 C34 -6(3) . . . . ?
N32 N31 C35 C37 -179(2) . . . . ?
N32 C33 C34 C35 -11(3) . . . . ?
N32 C33 C34 C41 175(2) . . . . ?
C33 C34 C35 N31 10(3) . . . . ?
C33 C34 C35 C37 -178(3) . . . . ?
C33 C34 C41 C42 33(4) . . . . ?
C33 C34 C41 C46 -152(2) . . . . ?
C34 C41 C42 C43 176(3) . . . . ?
C34 C41 C46 C45 -176(2) . . . . ?
C35 N31 N32 Mn1 -167.3(15) . . . . ?
C35 N31 N32 C33 -1(3) . . . . ?
C35 C34 C41 C42 -139(3) . . . . ?
C35 C34 C41 C46 36(4) . . . . ?
C36 C33 C34 C35 167(3) . . . . ?
C36 C33 C34 C41 -6(5) . . . . ?
C41 C34 C35 N31 -177(2) . . . . ?
C41 C34 C35 C37 -5(5) . . . . ?
C41 C42 C43 C44 0(4) . . . . ?
C42 C41 C46 C45 -1(4) . . . . ?
C42 C43 C44 C45 -3(4) . . . . ?
C42 C43 C44 C47 -177(2) . . . . ?
C43 C44 C45 C46 4(3) . . . . ?
C43 C44 C47 O48 175(2) . . . . ?
C43 C44 C47 O49 -10(4) . . . . ?
C44 C45 C46 C41 -3(4) . . . . ?
C44 C47 O48 Mn1 173.5(16) . . . 1_554 ?
C44 C47 O49 Mn2 167(2) . . . 1_554 ?
C45 C44 C47 O48 2(4) . . . . ?
C45 C44 C47 O49 177(2) . . . . ?
C46 C41 C42 C43 2(4) . . . . ?
C47 C44 C45 C46 179(2) . . . . ?
O48 C47 O49 Mn2 -19(6) . . . 1_554 ?
O49 C47 O48 Mn1 -1(4) . . . 1_554 ?
C51 N61 N62 Cu3 14(4) . . . . ?
C51 N61 N62 C63 179(3) . . . . ?
C51 N61 C65 C64 -179(3) . . . . ?
C51 N61 C65 C67 -1(4) . . . . ?
N61 C51 N61 N62 -57(5) 4_565 . . . ?
N61 C51 N61 C65 123(3) 4_565 . . . ?
N61 N62 C63 C64 0(4) . . . . ?
N61 N62 C63 C66 -178(2) . . . . ?
N62 N61 C65 C64 1(3) . . . . ?
N62 N61 C65 C67 179(2) . . . . ?
N62 C63 C64 C65 1(4) . . . . ?
N62 C63 C64 C71 -175(3) . . . . ?
C63 C64 C65 N61 -2(3) . . . . ?
C63 C64 C65 C67 -178(3) . . . . ?
C63 C64 C71 C72 111(4) . . . . ?
C63 C64 C71 C76 -53(4) . . . . ?
C64 C71 C72 C73 -174(3) . . . . ?
C64 C71 C76 C75 176(2) . . . . ?
C65 N61 N62 Cu3 -165.8(16) . . . . ?
C65 N61 N62 C63 -1(3) . . . . ?
C65 C64 C71 C72 -64(4) . . . . ?
C65 C64 C71 C76 131(3) . . . . ?
C66 C63 C64 C65 178(3) . . . . ?
C66 C63 C64 C71 2(6) . . . . ?
C71 C64 C65 N61 175(2) . . . . ?
C71 C64 C65 C67 -2(5) . . . . ?
C71 C72 C73 C74 5(5) . . . . ?
C72 C71 C76 C75 10(4) . . . . ?
C72 C73 C74 C75 2(4) . . . . ?
C72 C73 C74 C77 -174(3) . . . . ?
C73 C74 C75 C76 -1(4) . . . . ?
C73 C74 C77 O78 -25(4) . . . . ?
C73 C74 C77 O79 170(3) . . . . ?
C74 C75 C76 C71 -4(4) . . . . ?
C74 C77 O78 Mn2 173(2) . . . . ?
C74 C77 O79 Mn1 173.5(18) . . . . ?
C75 C74 C77 O78 159(3) . . . . ?
C75 C74 C77 O79 -5(4) . . . . ?
C76 C71 C72 C73 -11(4) . . . . ?
C77 C74 C75 C76 174(3) . . . . ?
O78 C77 O79 Mn1 10(4) . . . . ?
O79 C77 O78 Mn2 -23(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.766 0.025 -0.930 2634.4 0.0 '4 cyclohexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_cucl_nai_cyclohexane 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.374 Report
RESPONSE: The crystals are obtained by a series of post-
synthetic metalation, solvent exchange and anion methathesis
steps.  The crystals are very weakly diffracting and the
data quality reflects this.
;
_vrf_PLAT026_cucl_nai_cyclohexane 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        15% Check 
RESPONSE: The crystals are obtained by a series of post-
synthetic metalation, solvent exchange and anion methathesis
steps.  The crystals are very weakly diffracting and the
data quality reflects this.
;
_vrf_PLAT084_cucl_nai_cyclohexane 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.59 Report
RESPONSE: The crystals are obtained by a series of post-
synthetic metalation, solvent exchange and anion methathesis
steps.  The crystals are very weakly diffracting and the
data quality reflects this.
;
_vrf_PLAT201_cucl_nai_cyclohexane 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         16 Report
RESPONSE: The crystals are obtained by a series of post-
synthetic metalation, solvent exchange and anion methathesis
steps.  The crystals are very weakly diffracting and the
data quality reflects this. The number of observed reflections
was low and this limited the ability to achieve a stable
anisotropic refinement for the structure.
;
_vrf_RINTA01_cucl_nai_cyclohexane 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystals are obtained by a series of post-
synthetic metalation, solvent exchange and anion methathesis
steps.  The crystals are very weakly diffracting and the
data quality reflects this.
;
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 2100591'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Cl Cu Mn3 N12 O12'
_chemical_formula_sum            'C75 H66 Cl Cu Mn3 N12 O12'
_chemical_formula_weight         1591.20
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.308(3)
_cell_length_b                   12.898(3)
_cell_length_c                   30.822(6)
_cell_angle_alpha                94.70(3)
_cell_angle_beta                 95.44(3)
_cell_angle_gamma                92.66(3)
_cell_volume                     4847.3(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.721
_cell_measurement_theta_min      1.332
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1757
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.682
_diffrn_reflns_limit_h_max       14
_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       -35
_diffrn_reflns_number            51592
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         1.332
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.682
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5928
_reflns_number_total             17139
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         17139
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.1375
_refine_ls_restrained_S_all      0.985
_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          0.3446
_refine_ls_wR_factor_ref         0.4077
_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 distances
 C35B-C37B
 1.45 with sigma of 0.02
 C33B-C36B
 1.45 with sigma of 0.02
 C15B-C17B
 1.45 with sigma of 0.02
 C13B-C16B
 1.45 with sigma of 0.02
 C1B-N31B
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B \\sim N11B \\sim N12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim
C17B \\sim C21B \\sim N31B \\sim N32B \\sim C33B \\sim C34B \\sim C35B \\sim
C36B \\sim C37B \\sim C41B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C1B, N11B, N12B, C13B, C14B, C15B, C16B, C17B, C21B, N31B, N32B, C33B, C34B,
 C35B, C36B, C37B, C41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
5.b Me refined with riding coordinates:
 C16B(H16D,H16E,H16F)
5.c Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B), C22C(H22C), C23C(H23C),
 C25C(H25C), C26C(H26C), C42C(H42C), C43C(H43C), C45C(H45C), C46C(H46C)
5.d Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C36A(H36A,H36B,H36C), C37A(H37A,
 H37B,H37C), C17B(H17D,H17E,H17F), C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F),
 C16C(H16G,H16H,H16I), C17C(H17G,H17H,H17I), C36C(H36G,H36H,H36I), C37C(H37G,
 H37H,H37I)
;
_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 1.000000 0.500000 0.500000 0.0754(6) Uani 1 2 d S . P . .
Mn2 Mn 0.83298(10) 0.59634(7) 0.58106(5) 0.0794(5) Uani 1 1 d . . . . .
Mn3 Mn 1.000000 0.500000 0.000000 0.0831(7) Uani 1 2 d S . P . .
Mn4 Mn 0.79106(10) 0.56581(7) -0.08034(6) 0.0821(5) Uani 1 1 d . . . . .
Cu5 Cu 0.5786(2) 1.03613(17) 0.25835(9) 0.1864(12) Uani 1 1 d . . . . .
Cl6 Cl 0.7074(4) 1.1527(5) 0.2633(2) 0.201(2) Uani 1 1 d . . . . .
C1A C 0.7884(6) -0.2689(5) 0.6743(4) 0.087(3) Uani 1 1 d . . . . .
H1AA H 0.775007 -0.232157 0.701895 0.104 Uiso 1 1 calc R U . . .
H1AB H 0.844292 -0.318054 0.680003 0.104 Uiso 1 1 calc R U . . .
N11A N 0.8228(6) -0.1959(4) 0.6441(3) 0.081(2) Uani 1 1 d . . . . .
N12A N 0.8566(6) -0.2300(4) 0.6053(3) 0.087(3) Uani 1 1 d . . . . .
C13A C 0.8787(7) -0.1470(5) 0.5820(4) 0.084(3) Uani 1 1 d . . . . .
C14A C 0.8544(7) -0.0539(5) 0.6107(4) 0.081(3) Uani 1 1 d . . . . .
C15A C 0.8202(8) -0.0881(5) 0.6481(4) 0.086(3) Uani 1 1 d . . . . .
C16A C 0.9131(10) -0.1558(5) 0.5397(4) 0.108(4) Uani 1 1 d . . . . .
H16A H 0.985814 -0.124876 0.540485 0.162 Uiso 1 1 calc R U . . .
H16B H 0.864392 -0.120455 0.520419 0.162 Uiso 1 1 calc R U . . .
H16C H 0.912533 -0.228027 0.529242 0.162 Uiso 1 1 calc R U . . .
C17A C 0.7941(8) -0.0298(6) 0.6906(4) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.816789 0.042456 0.690834 0.142 Uiso 1 1 calc R U . . .
H17B H 0.832350 -0.058937 0.715003 0.142 Uiso 1 1 calc R U . . .
H17C H 0.716891 -0.036347 0.692848 0.142 Uiso 1 1 calc R U . . .
C21A C 0.8573(7) 0.0531(5) 0.5975(4) 0.084(3) Uani 1 1 d . . . . .
C22A C 0.7719(7) 0.1156(5) 0.6050(4) 0.092(3) Uani 1 1 d . . . . .
H22A H 0.712846 0.091473 0.618794 0.110 Uiso 1 1 calc R U . . .
C23A C 0.7765(8) 0.2144(6) 0.5916(4) 0.103(4) Uani 1 1 d . . . . .
H23A H 0.717797 0.255446 0.596047 0.123 Uiso 1 1 calc R U . . .
C24A C 0.8576(8) 0.2548(5) 0.5730(4) 0.093(3) Uani 1 1 d . . . . .
C25A C 0.9471(7) 0.1944(6) 0.5630(4) 0.083(3) Uani 1 1 d . . . . .
H25A H 1.004056 0.219619 0.548391 0.100 Uiso 1 1 calc R U . . .
C26A C 0.9427(8) 0.0926(5) 0.5772(4) 0.103(4) Uani 1 1 d . . . . .
H26A H 1.000446 0.050441 0.572464 0.123 Uiso 1 1 calc R U . . .
C27A C 0.8601(9) 0.3653(6) 0.5583(4) 0.087(3) Uani 1 1 d . . . . .
O28A O 0.8154(5) 0.4329(4) 0.5825(3) 0.102(3) Uani 1 1 d . . . . .
O29A O 0.9060(6) 0.3808(4) 0.5248(3) 0.101(2) Uani 1 1 d . . . . .
N31A N 0.6867(6) -0.3238(5) 0.6529(3) 0.078(2) Uani 1 1 d . . . . .
N32A N 0.6908(6) -0.3963(5) 0.6185(3) 0.094(3) Uani 1 1 d . . . . .
C33A C 0.5857(8) -0.4237(6) 0.6043(4) 0.090(3) Uani 1 1 d . . . . .
C34A C 0.5176(7) -0.3673(6) 0.6310(4) 0.083(3) Uani 1 1 d . . . . .
C35A C 0.5818(7) -0.3030(6) 0.6615(4) 0.079(3) Uani 1 1 d . . . . .
C36A C 0.5535(9) -0.5069(8) 0.5661(6) 0.142(6) Uani 1 1 d . . . . .
H36A H 0.491715 -0.485523 0.548312 0.213 Uiso 1 1 calc R U . . .
H36B H 0.534810 -0.571935 0.577433 0.213 Uiso 1 1 calc R U . . .
H36C H 0.613822 -0.515393 0.548819 0.213 Uiso 1 1 calc R U . . .
C37A C 0.5560(8) -0.2260(7) 0.6973(5) 0.104(4) Uani 1 1 d . . . . .
H37A H 0.554917 -0.259306 0.723986 0.156 Uiso 1 1 calc R U . . .
H37B H 0.485777 -0.199376 0.689779 0.156 Uiso 1 1 calc R U . . .
H37C H 0.610766 -0.169621 0.701145 0.156 Uiso 1 1 calc R U . . .
C41A C 0.3946(7) -0.3737(6) 0.6254(4) 0.079(3) Uani 1 1 d . . . . .
C42A C 0.3422(6) -0.3562(6) 0.5839(4) 0.080(3) Uani 1 1 d . . . . .
H42A H 0.383581 -0.338936 0.561574 0.096 Uiso 1 1 calc R U . . .
C43A C 0.2290(7) -0.3649(6) 0.5767(4) 0.085(3) Uani 1 1 d . . . . .
H43A H 0.193928 -0.354320 0.549466 0.102 Uiso 1 1 calc R U . . .
C44A C 0.1684(7) -0.3896(6) 0.6109(4) 0.079(3) Uani 1 1 d . . . . .
C45A C 0.2210(7) -0.4032(7) 0.6511(4) 0.087(3) Uani 1 1 d . . . . .
H45A H 0.180021 -0.416540 0.674108 0.104 Uiso 1 1 calc R U . . .
C46A C 0.3326(8) -0.3974(7) 0.6581(4) 0.097(3) Uani 1 1 d . . . . .
H46A H 0.366527 -0.409629 0.685292 0.116 Uiso 1 1 calc R U . . .
C47A C 0.0442(7) -0.4021(5) 0.6021(5) 0.092(4) Uani 1 1 d . . . . .
O48A O -0.0013(5) -0.4034(3) 0.5616(3) 0.080(2) Uani 1 1 d . . . . .
O49A O -0.0104(5) -0.4092(4) 0.6342(3) 0.088(2) Uani 1 1 d . . . . .
C1B C 0.4020(11) 0.8529(12) 0.2438(5) 0.141(4) Uani 1 1 d D U . . .
H1BA H 0.355574 0.789453 0.238724 0.169 Uiso 1 1 calc R U . . .
H1BB H 0.354868 0.910983 0.242170 0.169 Uiso 1 1 calc R U . . .
N11B N 0.4557(12) 0.8574(10) 0.2873(5) 0.154(4) Uani 1 1 d . U . . .
N12B N 0.5071(14) 0.9455(10) 0.2994(5) 0.181(6) Uani 1 1 d . U . . .
C13B C 0.5578(19) 0.9242(12) 0.3394(6) 0.192(7) Uani 1 1 d D U . . .
C14B C 0.5419(12) 0.8255(9) 0.3494(5) 0.126(4) Uani 1 1 d . U . . .
C15B C 0.4810(11) 0.7798(9) 0.3133(5) 0.129(4) Uani 1 1 d D U . . .
C16B C 0.607(3) 1.0148(13) 0.3687(7) 0.292(16) Uani 1 1 d D U . . .
H16D H 0.608320 1.075701 0.352795 0.437 Uiso 1 1 calc R U . . .
H16E H 0.565191 1.026212 0.393119 0.437 Uiso 1 1 calc R U . . .
H16F H 0.680901 1.000907 0.379116 0.437 Uiso 1 1 calc R U . . .
C17B C 0.4460(18) 0.6695(11) 0.3002(7) 0.202(9) Uani 1 1 d D U . . .
H17D H 0.435519 0.633965 0.325752 0.303 Uiso 1 1 calc R U . . .
H17E H 0.501191 0.636826 0.284662 0.303 Uiso 1 1 calc R U . . .
H17F H 0.378647 0.666070 0.281531 0.303 Uiso 1 1 calc R U . . .
C21B C 0.5992(12) 0.7713(9) 0.3846(5) 0.124(4) Uani 1 1 d . U . . .
C22B C 0.6780(11) 0.7026(9) 0.3736(5) 0.131(5) Uani 1 1 d . . . . .
H22B H 0.693168 0.688552 0.344799 0.157 Uiso 1 1 calc R U . . .
C23B C 0.7352(9) 0.6539(8) 0.4091(5) 0.112(4) Uani 1 1 d . . . . .
H23B H 0.787306 0.606515 0.402579 0.134 Uiso 1 1 calc R U . . .
C24B C 0.7166(8) 0.6738(6) 0.4502(5) 0.092(3) Uani 1 1 d . . . . .
C25B C 0.6385(8) 0.7413(8) 0.4592(5) 0.107(4) Uani 1 1 d . . . . .
H25B H 0.623131 0.753343 0.488128 0.128 Uiso 1 1 calc R U . . .
C26B C 0.5815(13) 0.7924(9) 0.4281(6) 0.154(7) Uani 1 1 d . . . . .
H26B H 0.531428 0.840635 0.436032 0.184 Uiso 1 1 calc R U . . .
C27B C 0.7810(8) 0.6215(6) 0.4857(5) 0.088(3) Uani 1 1 d . . . . .
O28B O 0.8632(5) 0.5782(4) 0.4746(3) 0.105(3) Uani 1 1 d . . . . .
O29B O 0.7488(6) 0.6298(4) 0.5231(3) 0.095(2) Uani 1 1 d . . . . .
N31B N 0.4704(10) 0.8557(9) 0.2095(4) 0.128(3) Uani 1 1 d D U . . .
N32B N 0.5179(9) 0.9494(9) 0.2044(5) 0.136(4) Uani 1 1 d . U . . .
C33B C 0.5712(12) 0.9302(11) 0.1741(6) 0.137(4) Uani 1 1 d D U . . .
C34B C 0.5628(11) 0.8307(10) 0.1570(5) 0.121(3) Uani 1 1 d . U . . .
C35B C 0.4989(12) 0.7778(10) 0.1793(5) 0.131(4) Uani 1 1 d D U . . .
C36B C 0.6364(13) 1.0154(12) 0.1565(7) 0.184(7) Uani 1 1 d D U . . .
H36D H 0.614340 1.081794 0.168036 0.276 Uiso 1 1 calc R U . . .
H36E H 0.623878 1.009847 0.125191 0.276 Uiso 1 1 calc R U . . .
H36F H 0.712670 1.009342 0.165143 0.276 Uiso 1 1 calc R U . . .
C37B C 0.4552(13) 0.6713(11) 0.1788(6) 0.153(6) Uani 1 1 d D U . . .
H37D H 0.468041 0.633113 0.151893 0.229 Uiso 1 1 calc R U . . .
H37E H 0.378040 0.671078 0.181321 0.229 Uiso 1 1 calc R U . . .
H37F H 0.490606 0.639131 0.202980 0.229 Uiso 1 1 calc R U . . .
C41B C 0.6243(10) 0.7828(9) 0.1192(5) 0.118(4) Uani 1 1 d . U . . .
C42B C 0.5938(9) 0.7908(8) 0.0766(5) 0.116(4) Uani 1 1 d . . . . .
H42B H 0.535175 0.831547 0.069795 0.139 Uiso 1 1 calc R U . . .
C43B C 0.6420(8) 0.7437(7) 0.0424(4) 0.091(3) Uani 1 1 d . . . . .
H43B H 0.614642 0.750753 0.013634 0.110 Uiso 1 1 calc R U . . .
C44B C 0.7364(7) 0.6828(6) 0.0516(5) 0.097(4) Uani 1 1 d . . . . .
C45B C 0.7700(11) 0.6774(9) 0.0970(5) 0.133(5) Uani 1 1 d . . . . .
H45B H 0.829436 0.638461 0.104789 0.159 Uiso 1 1 calc R U . . .
C46B C 0.7178(11) 0.7275(11) 0.1298(5) 0.141(6) Uani 1 1 d . . . . .
H46B H 0.744375 0.724822 0.158891 0.169 Uiso 1 1 calc R U . . .
C47B C 0.7883(8) 0.6277(6) 0.0177(5) 0.094(4) Uani 1 1 d . . . . .
O48B O 0.7459(6) 0.6239(4) -0.0205(3) 0.098(2) Uani 1 1 d . . . . .
O49B O 0.8832(5) 0.5928(4) 0.0280(3) 0.103(2) Uani 1 1 d . . . . .
C1C C 0.7030(7) -0.3377(5) -0.1713(4) 0.085(3) Uani 1 1 d . . . . .
H1CA H 0.679956 -0.314957 -0.199770 0.102 Uiso 1 1 calc R U . . .
H1CB H 0.755329 -0.390901 -0.175107 0.102 Uiso 1 1 calc R U . . .
N11C N 0.7544(6) -0.2491(4) -0.1424(3) 0.079(2) Uani 1 1 d . . . . .
N12C N 0.8058(7) -0.2675(4) -0.1044(3) 0.089(3) Uani 1 1 d . . . . .
C13C C 0.8341(7) -0.1772(5) -0.0826(4) 0.082(3) Uani 1 1 d . . . . .
C14C C 0.7952(6) -0.0973(5) -0.1084(4) 0.088(3) Uani 1 1 d . . . . .
C15C C 0.7462(7) -0.1470(5) -0.1483(4) 0.087(3) Uani 1 1 d . . . . .
C16C C 0.8949(11) -0.1670(6) -0.0380(4) 0.115(4) Uani 1 1 d . . . . .
H16G H 0.843823 -0.168972 -0.016373 0.172 Uiso 1 1 calc R U . . .
H16H H 0.937345 -0.101991 -0.033727 0.172 Uiso 1 1 calc R U . . .
H16I H 0.942564 -0.223438 -0.035309 0.172 Uiso 1 1 calc R U . . .
C17C C 0.7031(9) -0.1050(7) -0.1890(4) 0.100(4) Uani 1 1 d . . . . .
H17G H 0.721790 -0.148633 -0.213636 0.150 Uiso 1 1 calc R U . . .
H17H H 0.734222 -0.035722 -0.190049 0.150 Uiso 1 1 calc R U . . .
H17I H 0.624988 -0.103173 -0.189915 0.150 Uiso 1 1 calc R U . . .
C21C C 0.8095(7) 0.0186(5) -0.0955(4) 0.086(3) Uani 1 1 d . . . . .
C22C C 0.9006(7) 0.0650(5) -0.0755(4) 0.096(4) Uani 1 1 d . . . . .
H22C H 0.961426 0.026059 -0.070193 0.115 Uiso 1 1 calc R U . . .
C23C C 0.9078(8) 0.1729(6) -0.0619(4) 0.103(4) Uani 1 1 d . . . . .
H23C H 0.970468 0.204143 -0.045972 0.123 Uiso 1 1 calc R U . . .
C24C C 0.8177(7) 0.2310(5) -0.0731(4) 0.084(3) Uani 1 1 d . . . . .
C25C C 0.7271(7) 0.1853(6) -0.0933(4) 0.108(4) Uani 1 1 d . . . . .
H25C H 0.666393 0.224709 -0.098176 0.130 Uiso 1 1 calc R U . . .
C26C C 0.7188(7) 0.0757(5) -0.1082(4) 0.100(4) Uani 1 1 d . . . . .
H26C H 0.657432 0.044789 -0.125118 0.120 Uiso 1 1 calc R U . . .
C27C C 0.8271(8) 0.3471(6) -0.0586(5) 0.095(4) Uani 1 1 d . . . . .
O28C O 0.8841(6) 0.3769(4) -0.0253(3) 0.104(3) Uani 1 1 d . . . . .
O29C O 0.7677(5) 0.4044(4) -0.0824(3) 0.109(3) Uani 1 1 d . . . . .
N31C N 0.6104(5) -0.3799(4) -0.1524(3) 0.078(2) Uani 1 1 d . . . . .
N32C N 0.6311(5) -0.4299(5) -0.1162(3) 0.076(2) Uani 1 1 d . . . . .
C33C C 0.5331(9) -0.4515(6) -0.1034(4) 0.094(3) Uani 1 1 d . . . . .
C34C C 0.4470(7) -0.4107(6) -0.1312(4) 0.094(4) Uani 1 1 d . . . . .
C35C C 0.4997(8) -0.3657(6) -0.1620(4) 0.086(3) Uani 1 1 d . . . . .
C36C C 0.5193(9) -0.5082(11) -0.0615(6) 0.154(8) Uani 1 1 d . . . . .
H36G H 0.547383 -0.576262 -0.064907 0.230 Uiso 1 1 calc R U . . .
H36H H 0.443170 -0.514577 -0.057116 0.230 Uiso 1 1 calc R U . . .
H36I H 0.558708 -0.468741 -0.036754 0.230 Uiso 1 1 calc R U . . .
C37C C 0.4549(9) -0.3134(8) -0.2016(5) 0.123(5) Uani 1 1 d . . . . .
H37G H 0.494790 -0.248043 -0.202678 0.185 Uiso 1 1 calc R U . . .
H37H H 0.379035 -0.301406 -0.199618 0.185 Uiso 1 1 calc R U . . .
H37I H 0.462344 -0.357493 -0.227686 0.185 Uiso 1 1 calc R U . . .
C41C C 0.3304(9) -0.4141(7) -0.1237(5) 0.095(3) Uani 1 1 d . . . . .
C42C C 0.2502(8) -0.4507(8) -0.1591(5) 0.102(4) Uani 1 1 d . . . . .
H42C H 0.273554 -0.469354 -0.186380 0.123 Uiso 1 1 calc R U . . .
C43C C 0.1418(9) -0.4591(9) -0.1545(5) 0.107(4) Uani 1 1 d . . . . .
H43C H 0.090828 -0.483768 -0.177712 0.129 Uiso 1 1 calc R U . . .
C44C C 0.1097(8) -0.4278(6) -0.1118(5) 0.089(3) Uani 1 1 d . . . . .
C45C C 0.1824(9) -0.3906(7) -0.0775(5) 0.105(4) Uani 1 1 d . . . . .
H45C H 0.158602 -0.371154 -0.050436 0.126 Uiso 1 1 calc R U . . .
C46C C 0.3004(8) -0.3814(7) -0.0838(6) 0.113(5) Uani 1 1 d . . . . .
H46C H 0.351956 -0.354197 -0.061255 0.135 Uiso 1 1 calc R U . . .
C47C C -0.0085(8) -0.4398(6) -0.0998(6) 0.102(4) Uani 1 1 d . . . . .
O48C O -0.0794(6) -0.4584(5) -0.1334(4) 0.121(3) Uani 1 1 d . . . . .
O49C O -0.0321(5) -0.4242(4) -0.0611(3) 0.084(2) 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 O29A 2.117(7) 2_766 ?
Mn1 O29A 2.117(7) . ?
Mn1 O48A 2.186(8) 2_656 ?
Mn1 O48A 2.186(8) 1_665 ?
Mn1 O28B 2.122(6) 2_766 ?
Mn1 O28B 2.122(6) . ?
Mn2 N12A 2.299(7) 1_565 ?
Mn2 O28A 2.114(5) . ?
Mn2 N32A 2.187(9) 1_565 ?
Mn2 C47A 2.618(10) 1_665 ?
Mn2 O48A 2.180(6) 1_665 ?
Mn2 O49A 2.416(7) 1_665 ?
Mn2 O29B 2.068(8) . ?
Mn3 O49B 2.114(6) . ?
Mn3 O49B 2.114(6) 2_765 ?
Mn3 O28C 2.131(7) . ?
Mn3 O28C 2.131(7) 2_765 ?
Mn3 O49C 2.203(8) 2_655 ?
Mn3 O49C 2.203(8) 1_665 ?
Mn4 O48B 2.070(9) . ?
Mn4 N12C 2.336(6) 1_565 ?
Mn4 O29C 2.083(5) . ?
Mn4 N32C 2.170(7) 1_565 ?
Mn4 C47C 2.597(11) 1_665 ?
Mn4 O48C 2.402(9) 1_665 ?
Mn4 O49C 2.196(7) 1_665 ?
Cu5 Cl6 2.120(7) . ?
Cu5 N12B 2.025(17) . ?
Cu5 N32B 1.989(14) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A N11A 1.454(11) . ?
C1A N31A 1.479(11) . ?
N11A N12A 1.351(12) . ?
N11A C15A 1.388(9) . ?
N12A C13A 1.367(11) . ?
C13A C14A 1.490(14) . ?
C13A C16A 1.407(14) . ?
C14A C15A 1.364(14) . ?
C14A C21A 1.470(9) . ?
C15A C17A 1.526(15) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C21A C22A 1.378(11) . ?
C21A C26A 1.373(13) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.372(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.306(13) . ?
C24A C25A 1.421(12) . ?
C24A C27A 1.529(10) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.417(10) . ?
C26A H26A 0.9300 . ?
C27A O28A 1.278(12) . ?
C27A O29A 1.249(12) . ?
N31A N32A 1.362(12) . ?
N31A C35A 1.376(11) . ?
N32A C33A 1.347(12) . ?
C33A C34A 1.413(14) . ?
C33A C36A 1.536(17) . ?
C34A C35A 1.367(14) . ?
C34A C41A 1.506(12) . ?
C35A C37A 1.490(15) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C41A C42A 1.415(14) . ?
C41A C46A 1.366(14) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.388(12) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.396(13) . ?
C44A C45A 1.372(14) . ?
C44A C47A 1.525(13) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.367(13) . ?
C46A H46A 0.9300 . ?
C47A O48A 1.317(14) . ?
C47A O49A 1.257(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B N11B 1.435(18) . ?
C1B N31B 1.412(14) . ?
N11B N12B 1.284(19) . ?
N11B C15B 1.361(15) . ?
N12B C13B 1.38(2) . ?
C13B C14B 1.34(2) . ?
C13B C16B 1.486(16) . ?
C14B C15B 1.355(18) . ?
C14B C21B 1.481(17) . ?
C15B C17B 1.480(15) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C21B C22B 1.391(17) . ?
C21B C26B 1.385(19) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.447(16) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.314(16) . ?
C24B C25B 1.360(14) . ?
C24B C27B 1.514(15) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.365(16) . ?
C26B H26B 0.9300 . ?
C27B O28B 1.241(12) . ?
C27B O29B 1.249(13) . ?
N31B N32B 1.347(16) . ?
N31B C35B 1.394(18) . ?
N32B C33B 1.208(19) . ?
C33B C34B 1.34(2) . ?
C33B C36B 1.497(15) . ?
C34B C35B 1.298(19) . ?
C34B C41B 1.55(2) . ?
C35B C37B 1.451(15) . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C41B C42B 1.344(19) . ?
C41B C46B 1.407(13) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.372(17) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.452(11) . ?
C44B C45B 1.429(19) . ?
C44B C47B 1.433(17) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.38(2) . ?
C46B H46B 0.9300 . ?
C47B O48B 1.237(13) . ?
C47B O49B 1.293(11) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C N11C 1.469(11) . ?
C1C N31C 1.432(11) . ?
N11C N12C 1.321(11) . ?
N11C C15C 1.351(8) . ?
N12C C13C 1.311(11) . ?
C13C C14C 1.427(10) . ?
C13C C16C 1.493(15) . ?
C14C C15C 1.407(15) . ?
C14C C21C 1.513(11) . ?
C15C C17C 1.470(14) . ?
C16C H16G 0.9600 . ?
C16C H16H 0.9600 . ?
C16C H16I 0.9600 . ?
C17C H17G 0.9600 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9600 . ?
C21C C22C 1.320(12) . ?
C21C C26C 1.408(10) . ?
C22C H22C 0.9300 . ?
C22C C23C 1.416(12) . ?
C23C H23C 0.9300 . ?
C23C C24C 1.399(11) . ?
C24C C25C 1.314(13) . ?
C24C C27C 1.523(12) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.447(12) . ?
C26C H26C 0.9300 . ?
C27C O28C 1.212(13) . ?
C27C O29C 1.287(11) . ?
N31C N32C 1.344(10) . ?
N31C C35C 1.391(11) . ?
N32C C33C 1.329(12) . ?
C33C C34C 1.443(13) . ?
C33C C36C 1.555(15) . ?
C34C C35C 1.355(15) . ?
C34C C41C 1.474(14) . ?
C35C C37C 1.513(14) . ?
C36C H36G 0.9600 . ?
C36C H36H 0.9600 . ?
C36C H36I 0.9600 . ?
C37C H37G 0.9600 . ?
C37C H37H 0.9600 . ?
C37C H37I 0.9600 . ?
C41C C42C 1.435(16) . ?
C41C C46C 1.356(18) . ?
C42C H42C 0.9300 . ?
C42C C43C 1.355(15) . ?
C43C H43C 0.9300 . ?
C43C C44C 1.443(17) . ?
C44C C45C 1.358(16) . ?
C44C C47C 1.538(15) . ?
C45C H45C 0.9300 . ?
C45C C46C 1.484(15) . ?
C46C H46C 0.9300 . ?
C47C O48C 1.287(16) . ?
C47C O49C 1.259(16) . ?

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
O29A Mn1 O29A 180.0 2_766 . ?
O29A Mn1 O48A 89.9(3) 2_766 1_665 ?
O29A Mn1 O48A 90.1(3) . 1_665 ?
O29A Mn1 O48A 90.1(3) 2_766 2_656 ?
O29A Mn1 O48A 89.9(3) . 2_656 ?
O29A Mn1 O28B 95.0(3) 2_766 2_766 ?
O29A Mn1 O28B 85.0(3) . 2_766 ?
O29A Mn1 O28B 85.0(3) 2_766 . ?
O29A Mn1 O28B 95.0(3) . . ?
O48A Mn1 O48A 180.0 1_665 2_656 ?
O28B Mn1 O48A 88.5(3) . 1_665 ?
O28B Mn1 O48A 91.5(3) . 2_656 ?
O28B Mn1 O48A 88.5(3) 2_766 2_656 ?
O28B Mn1 O48A 91.5(3) 2_766 1_665 ?
O28B Mn1 O28B 180.0 2_766 . ?
N12A Mn2 C47A 83.4(2) 1_565 1_665 ?
N12A Mn2 O49A 80.2(2) 1_565 1_665 ?
O28A Mn2 N12A 160.1(3) . 1_565 ?
O28A Mn2 N32A 86.4(2) . 1_565 ?
O28A Mn2 C47A 92.2(2) . 1_665 ?
O28A Mn2 O48A 95.0(2) . 1_665 ?
O28A Mn2 O49A 86.6(2) . 1_665 ?
N32A Mn2 N12A 82.9(3) 1_565 1_565 ?
N32A Mn2 C47A 134.3(4) 1_565 1_665 ?
N32A Mn2 O49A 105.9(3) 1_565 1_665 ?
O48A Mn2 N12A 90.9(2) 1_665 1_565 ?
O48A Mn2 N32A 164.3(3) 1_665 1_565 ?
O48A Mn2 C47A 30.1(3) 1_665 1_665 ?
O48A Mn2 O49A 58.6(3) 1_665 1_665 ?
O49A Mn2 C47A 28.6(3) 1_665 1_665 ?
O29B Mn2 N12A 91.7(3) . 1_565 ?
O29B Mn2 O28A 106.0(3) . . ?
O29B Mn2 N32A 94.8(3) . 1_565 ?
O29B Mn2 C47A 129.0(4) . 1_665 ?
O29B Mn2 O48A 99.8(3) . 1_665 ?
O29B Mn2 O49A 156.5(3) . 1_665 ?
O49B Mn3 O49B 180.0 . 2_765 ?
O49B Mn3 O28C 85.5(3) 2_765 . ?
O49B Mn3 O28C 94.5(3) 2_765 2_765 ?
O49B Mn3 O28C 94.5(3) . . ?
O49B Mn3 O28C 85.5(3) . 2_765 ?
O49B Mn3 O49C 91.1(3) . 2_655 ?
O49B Mn3 O49C 88.9(3) 2_765 2_655 ?
O49B Mn3 O49C 88.9(3) . 1_665 ?
O49B Mn3 O49C 91.1(3) 2_765 1_665 ?
O28C Mn3 O28C 180.0 . 2_765 ?
O28C Mn3 O49C 89.4(3) 2_765 2_655 ?
O28C Mn3 O49C 89.4(3) . 1_665 ?
O28C Mn3 O49C 90.6(3) . 2_655 ?
O28C Mn3 O49C 90.6(3) 2_765 1_665 ?
O49C Mn3 O49C 180.0(3) 2_655 1_665 ?
O48B Mn4 N12C 91.9(3) . 1_565 ?
O48B Mn4 O29C 106.1(3) . . ?
O48B Mn4 N32C 96.3(3) . 1_565 ?
O48B Mn4 C47C 124.4(4) . 1_665 ?
O48B Mn4 O48C 152.7(3) . 1_665 ?
O48B Mn4 O49C 96.3(3) . 1_665 ?
N12C Mn4 C47C 82.7(3) 1_565 1_665 ?
N12C Mn4 O48C 78.9(3) 1_565 1_665 ?
O29C Mn4 N12C 159.9(3) . 1_565 ?
O29C Mn4 N32C 88.7(2) . 1_565 ?
O29C Mn4 C47C 94.1(3) . 1_665 ?
O29C Mn4 O48C 88.5(3) . 1_665 ?
O29C Mn4 O49C 97.4(2) . 1_665 ?
N32C Mn4 N12C 80.3(3) 1_565 1_565 ?
N32C Mn4 C47C 136.2(5) 1_565 1_665 ?
N32C Mn4 O48C 107.2(3) 1_565 1_665 ?
N32C Mn4 O49C 163.9(3) 1_565 1_665 ?
O48C Mn4 C47C 29.5(4) 1_665 1_665 ?
O49C Mn4 N12C 89.3(2) 1_665 1_565 ?
O49C Mn4 C47C 28.9(4) 1_665 1_665 ?
O49C Mn4 O48C 58.4(3) 1_665 1_665 ?
N12B Cu5 Cl6 136.8(5) . . ?
N32B Cu5 Cl6 126.5(5) . . ?
N32B Cu5 N12B 94.5(7) . . ?
H1AA C1A H1AB 108.7 . . ?
N11A C1A H1AA 110.5 . . ?
N11A C1A H1AB 110.5 . . ?
N11A C1A N31A 106.2(8) . . ?
N31A C1A H1AA 110.5 . . ?
N31A C1A H1AB 110.5 . . ?
N12A N11A C1A 121.0(6) . . ?
N12A N11A C15A 110.8(8) . . ?
C15A N11A C1A 128.1(9) . . ?
N11A N12A Mn2 119.8(5) . 1_545 ?
N11A N12A C13A 109.8(7) . . ?
C13A N12A Mn2 128.7(8) . 1_545 ?
N12A C13A C14A 104.8(10) . . ?
N12A C13A C16A 124.1(8) . . ?
C16A C13A C14A 131.0(7) . . ?
C15A C14A C13A 107.7(6) . . ?
C15A C14A C21A 127.7(8) . . ?
C21A C14A C13A 124.2(10) . . ?
N11A C15A C17A 120.9(9) . . ?
C14A C15A N11A 106.9(9) . . ?
C14A C15A C17A 131.9(7) . . ?
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 . . ?
C22A C21A C14A 119.8(8) . . ?
C26A C21A C14A 121.5(7) . . ?
C26A C21A C22A 118.6(7) . . ?
C21A C22A H22A 120.9 . . ?
C23A C22A C21A 118.1(8) . . ?
C23A C22A H22A 120.9 . . ?
C22A C23A H23A 117.7 . . ?
C24A C23A C22A 124.6(8) . . ?
C24A C23A H23A 117.7 . . ?
C23A C24A C25A 120.5(7) . . ?
C23A C24A C27A 123.3(8) . . ?
C25A C24A C27A 116.1(8) . . ?
C24A C25A H25A 122.6 . . ?
C26A C25A C24A 114.8(8) . . ?
C26A C25A H25A 122.6 . . ?
C21A C26A C25A 123.2(8) . . ?
C21A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
O28A C27A C24A 115.5(10) . . ?
O29A C27A C24A 117.6(8) . . ?
O29A C27A O28A 126.8(7) . . ?
C27A O28A Mn2 126.0(6) . . ?
C27A O29A Mn1 139.0(7) . . ?
N32A N31A C1A 120.1(7) . . ?
N32A N31A C35A 113.3(7) . . ?
C35A N31A C1A 126.3(8) . . ?
N31A N32A Mn2 121.6(5) . 1_545 ?
C33A N32A Mn2 127.9(8) . 1_545 ?
C33A N32A N31A 105.2(7) . . ?
N32A C33A C34A 108.8(9) . . ?
N32A C33A C36A 122.2(9) . . ?
C34A C33A C36A 129.0(10) . . ?
C33A C34A C41A 125.4(10) . . ?
C35A C34A C33A 108.8(8) . . ?
C35A C34A C41A 125.7(9) . . ?
N31A C35A C37A 123.4(9) . . ?
C34A C35A N31A 103.9(8) . . ?
C34A C35A C37A 132.7(8) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C42A C41A C34A 117.8(9) . . ?
C46A C41A C34A 122.9(10) . . ?
C46A C41A C42A 119.3(9) . . ?
C41A C42A H42A 120.1 . . ?
C43A C42A C41A 119.9(10) . . ?
C43A C42A H42A 120.1 . . ?
C42A C43A H43A 120.4 . . ?
C42A C43A C44A 119.1(10) . . ?
C44A C43A H43A 120.4 . . ?
C43A C44A C47A 118.5(10) . . ?
C45A C44A C43A 119.9(9) . . ?
C45A C44A C47A 121.6(10) . . ?
C44A C45A H45A 119.4 . . ?
C46A C45A C44A 121.2(11) . . ?
C46A C45A H45A 119.4 . . ?
C41A C46A C45A 120.6(12) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C44A C47A Mn2 172.9(7) . 1_445 ?
O48A C47A Mn2 56.2(5) . 1_445 ?
O48A C47A C44A 119.2(10) . . ?
O49A C47A Mn2 66.8(5) . 1_445 ?
O49A C47A C44A 117.9(13) . . ?
O49A C47A O48A 122.8(9) . . ?
Mn2 O48A Mn1 109.5(3) 1_445 1_445 ?
C47A O48A Mn1 137.4(5) . 1_445 ?
C47A O48A Mn2 93.7(5) . 1_445 ?
C47A O49A Mn2 84.7(7) . 1_445 ?
H1BA C1B H1BB 107.3 . . ?
N11B C1B H1BA 108.2 . . ?
N11B C1B H1BB 108.2 . . ?
N31B C1B H1BA 108.2 . . ?
N31B C1B H1BB 108.2 . . ?
N31B C1B N11B 116.5(13) . . ?
N12B N11B C1B 112.8(12) . . ?
N12B N11B C15B 114.8(13) . . ?
C15B N11B C1B 130.6(14) . . ?
N11B N12B Cu5 124.2(13) . . ?
N11B N12B C13B 100.2(12) . . ?
C13B N12B Cu5 123.1(15) . . ?
N12B C13B C16B 116.8(14) . . ?
C14B C13B N12B 114.8(16) . . ?
C14B C13B C16B 127.7(15) . . ?
C13B C14B C15B 103.0(12) . . ?
C13B C14B C21B 129.0(15) . . ?
C15B C14B C21B 126.3(12) . . ?
N11B C15B C17B 122.1(14) . . ?
C14B C15B N11B 106.4(12) . . ?
C14B C15B C17B 131.5(12) . . ?
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 118.3(14) . . ?
C26B C21B C14B 121.9(10) . . ?
C26B C21B C22B 119.7(11) . . ?
C21B C22B H22B 121.6 . . ?
C21B C22B C23B 116.9(14) . . ?
C23B C22B H22B 121.6 . . ?
C22B C23B H23B 118.7 . . ?
C24B C23B C22B 122.7(10) . . ?
C24B C23B H23B 118.7 . . ?
C23B C24B C25B 118.2(10) . . ?
C23B C24B C27B 119.9(9) . . ?
C25B C24B C27B 121.9(13) . . ?
C24B C25B H25B 118.3 . . ?
C24B C25B C26B 123.4(14) . . ?
C26B C25B H25B 118.3 . . ?
C21B C26B H26B 120.5 . . ?
C25B C26B C21B 119.1(11) . . ?
C25B C26B H26B 120.5 . . ?
O28B C27B C24B 115.4(12) . . ?
O28B C27B O29B 127.3(10) . . ?
O29B C27B C24B 117.3(9) . . ?
C27B O28B Mn1 142.0(9) . . ?
C27B O29B Mn2 127.3(6) . . ?
N32B N31B C1B 115.9(12) . . ?
N32B N31B C35B 112.4(13) . . ?
C35B N31B C1B 131.7(14) . . ?
N31B N32B Cu5 117.1(11) . . ?
C33B N32B Cu5 122.3(12) . . ?
C33B N32B N31B 102.6(12) . . ?
N32B C33B C34B 115.3(15) . . ?
N32B C33B C36B 120.3(16) . . ?
C34B C33B C36B 124.3(17) . . ?
C33B C34B C41B 126.8(15) . . ?
C35B C34B C33B 108.6(15) . . ?
C35B C34B C41B 124.5(13) . . ?
N31B C35B C37B 121.2(15) . . ?
C34B C35B N31B 101.1(13) . . ?
C34B C35B C37B 137.8(16) . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C42B C41B C34B 123.9(9) . . ?
C42B C41B C46B 117.7(13) . . ?
C46B C41B C34B 118.4(13) . . ?
C41B C42B H42B 117.4 . . ?
C41B C42B C43B 125.3(9) . . ?
C43B C42B H42B 117.4 . . ?
C42B C43B H43B 120.5 . . ?
C42B C43B C44B 119.0(11) . . ?
C44B C43B H43B 120.5 . . ?
C45B C44B C43B 115.1(10) . . ?
C45B C44B C47B 122.5(8) . . ?
C47B C44B C43B 122.2(12) . . ?
C44B C45B H45B 118.7 . . ?
C46B C45B C44B 122.6(9) . . ?
C46B C45B H45B 118.7 . . ?
C41B C46B H46B 119.9 . . ?
C45B C46B C41B 120.1(14) . . ?
C45B C46B H46B 119.9 . . ?
O48B C47B C44B 119.1(8) . . ?
O48B C47B O49B 122.8(12) . . ?
O49B C47B C44B 117.8(12) . . ?
C47B O48B Mn4 134.4(7) . . ?
C47B O49B Mn3 139.9(9) . . ?
H1CA C1C H1CB 108.2 . . ?
N11C C1C H1CA 109.8 . . ?
N11C C1C H1CB 109.8 . . ?
N31C C1C H1CA 109.8 . . ?
N31C C1C H1CB 109.8 . . ?
N31C C1C N11C 109.5(8) . . ?
N12C N11C C1C 118.6(6) . . ?
N12C N11C C15C 114.4(8) . . ?
C15C N11C C1C 126.7(8) . . ?
N11C N12C Mn4 119.5(5) . 1_545 ?
C13C N12C Mn4 130.5(7) . 1_545 ?
C13C N12C N11C 107.6(6) . . ?
N12C C13C C14C 108.2(9) . . ?
N12C C13C C16C 122.9(7) . . ?
C14C C13C C16C 128.9(8) . . ?
C13C C14C C21C 125.7(9) . . ?
C15C C14C C13C 106.8(7) . . ?
C15C C14C C21C 127.4(7) . . ?
N11C C15C C14C 102.9(8) . . ?
N11C C15C C17C 125.5(9) . . ?
C14C C15C C17C 131.4(7) . . ?
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 123.7(6) . . ?
C22C C21C C26C 121.5(7) . . ?
C26C C21C C14C 114.7(8) . . ?
C21C C22C H22C 119.3 . . ?
C21C C22C C23C 121.5(7) . . ?
C23C C22C H22C 119.3 . . ?
C22C C23C H23C 121.0 . . ?
C24C C23C C22C 117.9(9) . . ?
C24C C23C H23C 121.0 . . ?
C23C C24C C27C 117.3(9) . . ?
C25C C24C C23C 120.7(7) . . ?
C25C C24C C27C 121.9(7) . . ?
C24C C25C H25C 119.0 . . ?
C24C C25C C26C 122.0(7) . . ?
C26C C25C H25C 119.0 . . ?
C21C C26C C25C 115.8(8) . . ?
C21C C26C H26C 122.1 . . ?
C25C C26C H26C 122.1 . . ?
O28C C27C C24C 118.7(8) . . ?
O28C C27C O29C 125.7(8) . . ?
O29C C27C C24C 115.5(10) . . ?
C27C O28C Mn3 140.3(7) . . ?
C27C O29C Mn4 123.7(6) . . ?
N32C N31C C1C 116.8(6) . . ?
N32C N31C C35C 112.7(7) . . ?
C35C N31C C1C 129.9(7) . . ?
N31C N32C Mn4 124.7(5) . 1_545 ?
C33C N32C Mn4 129.2(7) . 1_545 ?
C33C N32C N31C 104.4(6) . . ?
N32C C33C C34C 112.0(9) . . ?
N32C C33C C36C 121.6(8) . . ?
C34C C33C C36C 126.4(10) . . ?
C33C C34C C41C 125.2(11) . . ?
C35C C34C C33C 104.3(9) . . ?
C35C C34C C41C 130.4(9) . . ?
N31C C35C C37C 123.0(9) . . ?
C34C C35C N31C 106.7(7) . . ?
C34C C35C C37C 130.3(9) . . ?
C33C C36C H36G 109.5 . . ?
C33C C36C H36H 109.5 . . ?
C33C C36C H36I 109.5 . . ?
H36G C36C H36H 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C35C C37C H37G 109.5 . . ?
C35C C37C H37H 109.5 . . ?
C35C C37C H37I 109.5 . . ?
H37G C37C H37H 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C42C C41C C34C 119.2(12) . . ?
C46C C41C C34C 119.8(12) . . ?
C46C C41C C42C 121.0(10) . . ?
C41C C42C H42C 118.7 . . ?
C43C C42C C41C 122.7(13) . . ?
C43C C42C H42C 118.7 . . ?
C42C C43C H43C 121.7 . . ?
C42C C43C C44C 116.5(12) . . ?
C44C C43C H43C 121.7 . . ?
C43C C44C C47C 123.4(12) . . ?
C45C C44C C43C 122.9(10) . . ?
C45C C44C C47C 113.6(13) . . ?
C44C C45C H45C 120.4 . . ?
C44C C45C C46C 119.2(13) . . ?
C46C C45C H45C 120.4 . . ?
C41C C46C C45C 117.6(12) . . ?
C41C C46C H46C 121.2 . . ?
C45C C46C H46C 121.2 . . ?
C44C C47C Mn4 172.6(5) . 1_445 ?
O48C C47C Mn4 66.8(6) . 1_445 ?
O48C C47C C44C 113.4(14) . . ?
O49C C47C Mn4 57.6(5) . 1_445 ?
O49C C47C C44C 122.0(12) . . ?
O49C C47C O48C 124.4(10) . . ?
C47C O48C Mn4 83.7(8) . 1_445 ?
Mn4 O49C Mn3 108.9(3) 1_445 1_445 ?
C47C O49C Mn3 135.9(5) . 1_445 ?
C47C O49C Mn4 93.5(6) . 1_445 ?

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 164.6(5) 1_545 . . . ?
Mn2 N12A C13A C16A -13.5(14) 1_545 . . . ?
Mn2 N32A C33A C34A -154.8(6) 1_545 . . . ?
Mn2 N32A C33A C36A 27.4(13) 1_545 . . . ?
Mn2 C47A O48A Mn1 -124.4(7) 1_445 . . 1_445 ?
Mn4 N12C C13C C14C -160.4(7) 1_545 . . . ?
Mn4 N12C C13C C16C 18.5(15) 1_545 . . . ?
Mn4 N32C C33C C34C 162.9(6) 1_545 . . . ?
Mn4 N32C C33C C36C -13.6(14) 1_545 . . . ?
Mn4 C47C O49C Mn3 121.9(9) 1_445 . . 1_445 ?
Cu5 N12B C13B C14B -139.5(15) . . . . ?
Cu5 N12B C13B C16B 50(3) . . . . ?
Cu5 N32B C33B C34B 135.4(12) . . . . ?
Cu5 N32B C33B C36B -48(2) . . . . ?
C1A N11A N12A Mn2 10.4(10) . . . 1_545 ?
C1A N11A N12A C13A 176.8(7) . . . . ?
C1A N11A C15A C14A -176.5(8) . . . . ?
C1A N11A C15A C17A 9.3(14) . . . . ?
C1A N31A N32A Mn2 -18.2(10) . . . 1_545 ?
C1A N31A N32A C33A -174.5(7) . . . . ?
C1A N31A C35A C34A 174.7(7) . . . . ?
C1A N31A C35A C37A -5.5(13) . . . . ?
N11A C1A N31A N32A 73.0(8) . . . . ?
N11A C1A N31A C35A -100.5(10) . . . . ?
N11A N12A C13A C14A -0.3(10) . . . . ?
N11A N12A C13A C16A -178.3(10) . . . . ?
N12A N11A C15A C14A -0.5(11) . . . . ?
N12A N11A C15A C17A -174.7(8) . . . . ?
N12A C13A C14A C15A 0.0(10) . . . . ?
N12A C13A C14A C21A -174.4(8) . . . . ?
C13A C14A C15A N11A 0.3(10) . . . . ?
C13A C14A C15A C17A 173.6(10) . . . . ?
C13A C14A C21A C22A 132.4(11) . . . . ?
C13A C14A C21A C26A -46.6(15) . . . . ?
C14A C21A C22A C23A -178.8(11) . . . . ?
C14A C21A C26A C25A 178.4(10) . . . . ?
C15A N11A N12A Mn2 -165.9(6) . . . 1_545 ?
C15A N11A N12A C13A 0.5(10) . . . . ?
C15A C14A C21A C22A -40.8(16) . . . . ?
C15A C14A C21A C26A 140.2(12) . . . . ?
C16A C13A C14A C15A 177.8(11) . . . . ?
C16A C13A C14A C21A 3.5(16) . . . . ?
C21A C14A C15A N11A 174.4(8) . . . . ?
C21A C14A C15A C17A -12.3(17) . . . . ?
C21A C22A C23A C24A -1.7(19) . . . . ?
C22A C21A C26A C25A -0.6(18) . . . . ?
C22A C23A C24A C25A 3(2) . . . . ?
C22A C23A C24A C27A 179.9(11) . . . . ?
C23A C24A C25A C26A -3.6(17) . . . . ?
C23A C24A C27A O28A 34.6(17) . . . . ?
C23A C24A C27A O29A -146.2(13) . . . . ?
C24A C25A C26A C21A 2.3(17) . . . . ?
C24A C27A O28A Mn2 165.6(7) . . . . ?
C24A C27A O29A Mn1 -145.8(8) . . . . ?
C25A C24A C27A O28A -148.8(11) . . . . ?
C25A C24A C27A O29A 30.4(16) . . . . ?
C26A C21A C22A C23A 0.2(17) . . . . ?
C27A C24A C25A C26A 179.8(10) . . . . ?
O28A C27A O29A Mn1 33.2(19) . . . . ?
O29A C27A O28A Mn2 -13.5(17) . . . . ?
N31A C1A N11A N12A -66.9(9) . . . . ?
N31A C1A N11A C15A 108.7(10) . . . . ?
N31A N32A C33A C34A -0.5(10) . . . . ?
N31A N32A C33A C36A -178.4(10) . . . . ?
N32A N31A C35A C34A 0.8(9) . . . . ?
N32A N31A C35A C37A -179.4(8) . . . . ?
N32A C33A C34A C35A 1.1(11) . . . . ?
N32A C33A C34A C41A 178.5(8) . . . . ?
C33A C34A C35A N31A -1.1(10) . . . . ?
C33A C34A C35A C37A 179.2(10) . . . . ?
C33A C34A C41A C42A -54.0(11) . . . . ?
C33A C34A C41A C46A 124.8(11) . . . . ?
C34A C41A C42A C43A 177.8(7) . . . . ?
C34A C41A C46A C45A -179.4(8) . . . . ?
C35A N31A N32A Mn2 156.1(5) . . . 1_545 ?
C35A N31A N32A C33A -0.2(10) . . . . ?
C35A C34A C41A C42A 123.0(10) . . . . ?
C35A C34A C41A C46A -58.2(12) . . . . ?
C36A C33A C34A C35A 178.7(11) . . . . ?
C36A C33A C34A C41A -3.8(17) . . . . ?
C41A C34A C35A N31A -178.6(8) . . . . ?
C41A C34A C35A C37A 1.7(16) . . . . ?
C41A C42A C43A C44A 0.8(12) . . . . ?
C42A C41A C46A C45A -0.6(13) . . . . ?
C42A C43A C44A C45A 1.1(12) . . . . ?
C42A C43A C44A C47A -178.1(7) . . . . ?
C43A C44A C45A C46A -2.9(13) . . . . ?
C43A C44A C47A O48A 9.1(10) . . . . ?
C43A C44A C47A O49A -169.8(7) . . . . ?
C44A C45A C46A C41A 2.6(14) . . . . ?
C44A C47A O48A Mn1 62.1(10) . . . 1_445 ?
C44A C47A O48A Mn2 -173.5(5) . . . 1_445 ?
C44A C47A O49A Mn2 174.1(6) . . . 1_445 ?
C45A C44A C47A O48A -170.1(7) . . . . ?
C45A C44A C47A O49A 10.9(11) . . . . ?
C46A C41A C42A C43A -1.1(12) . . . . ?
C47A C44A C45A C46A 176.4(8) . . . . ?
O48A C47A O49A Mn2 -4.9(7) . . . 1_445 ?
O49A C47A O48A Mn1 -119.0(8) . . . 1_445 ?
O49A C47A O48A Mn2 5.4(7) . . . 1_445 ?
C1B N11B N12B Cu5 -32.0(18) . . . . ?
C1B N11B N12B C13B -174.5(15) . . . . ?
C1B N11B C15B C14B 173.4(16) . . . . ?
C1B N11B C15B C17B -5(3) . . . . ?
C1B N31B N32B Cu5 42.5(13) . . . . ?
C1B N31B N32B C33B 179.4(12) . . . . ?
C1B N31B C35B C34B 179.6(13) . . . . ?
C1B N31B C35B C37B 1(2) . . . . ?
N11B C1B N31B N32B -75.8(15) . . . . ?
N11B C1B N31B C35B 104.2(18) . . . . ?
N11B N12B C13B C14B 4(3) . . . . ?
N11B N12B C13B C16B -167(2) . . . . ?
N12B N11B C15B C14B 10(2) . . . . ?
N12B N11B C15B C17B -168.4(18) . . . . ?
N12B C13B C14B C15B 2(2) . . . . ?
N12B C13B C14B C21B 167.4(17) . . . . ?
C13B C14B C15B N11B -6.7(19) . . . . ?
C13B C14B C15B C17B 172(2) . . . . ?
C13B C14B C21B C22B -103(2) . . . . ?
C13B C14B C21B C26B 73(3) . . . . ?
C14B C21B C22B C23B 177.8(14) . . . . ?
C14B C21B C26B C25B -178.6(14) . . . . ?
C15B N11B N12B Cu5 134.3(12) . . . . ?
C15B N11B N12B C13B -8(2) . . . . ?
C15B C14B C21B C22B 60(2) . . . . ?
C15B C14B C21B C26B -124.8(18) . . . . ?
C16B C13B C14B C15B 172(3) . . . . ?
C16B C13B C14B C21B -23(4) . . . . ?
C21B C14B C15B N11B -172.5(14) . . . . ?
C21B C14B C15B C17B 6(3) . . . . ?
C21B C22B C23B C24B -1(2) . . . . ?
C22B C21B C26B C25B -3(2) . . . . ?
C22B C23B C24B C25B 1.5(19) . . . . ?
C22B C23B C24B C27B -178.9(11) . . . . ?
C23B C24B C25B C26B -2.6(19) . . . . ?
C23B C24B C27B O28B 13.8(15) . . . . ?
C23B C24B C27B O29B -168.9(10) . . . . ?
C24B C25B C26B C21B 3(2) . . . . ?
C24B C27B O28B Mn1 174.5(7) . . . . ?
C24B C27B O29B Mn2 -166.1(6) . . . . ?
C25B C24B C27B O28B -166.6(10) . . . . ?
C25B C24B C27B O29B 10.8(15) . . . . ?
C26B C21B C22B C23B 2(2) . . . . ?
C27B C24B C25B C26B 177.8(12) . . . . ?
O28B C27B O29B Mn2 10.8(14) . . . . ?
O29B C27B O28B Mn1 -2.4(17) . . . . ?
N31B C1B N11B N12B 67.2(17) . . . . ?
N31B C1B N11B C15B -96(2) . . . . ?
N31B N32B C33B C34B 1.4(18) . . . . ?
N31B N32B C33B C36B 178.5(13) . . . . ?
N32B N31B C35B C34B -0.5(15) . . . . ?
N32B N31B C35B C37B -179.1(13) . . . . ?
N32B C33B C34B C35B -2(2) . . . . ?
N32B C33B C34B C41B -177.7(13) . . . . ?
C33B C34B C35B N31B 1.2(15) . . . . ?
C33B C34B C35B C37B 179.5(17) . . . . ?
C33B C34B C41B C42B -81(2) . . . . ?
C33B C34B C41B C46B 99.3(17) . . . . ?
C34B C41B C42B C43B -175.5(12) . . . . ?
C34B C41B C46B C45B 175.2(14) . . . . ?
C35B N31B N32B Cu5 -137.5(9) . . . . ?
C35B N31B N32B C33B -0.5(16) . . . . ?
C35B C34B C41B C42B 103.9(17) . . . . ?
C35B C34B C41B C46B -76(2) . . . . ?
C36B C33B C34B C35B -178.8(15) . . . . ?
C36B C33B C34B C41B 5(2) . . . . ?
C41B C34B C35B N31B 177.3(11) . . . . ?
C41B C34B C35B C37B -4(3) . . . . ?
C41B C42B C43B C44B -2(2) . . . . ?
C42B C41B C46B C45B -5(2) . . . . ?
C42B C43B C44B C45B 0.5(16) . . . . ?
C42B C43B C44B C47B 177.2(10) . . . . ?
C43B C44B C45B C46B -1(2) . . . . ?
C43B C44B C47B O48B -6.6(14) . . . . ?
C43B C44B C47B O49B 166.8(8) . . . . ?
C44B C45B C46B C41B 3(2) . . . . ?
C44B C47B O48B Mn4 174.8(6) . . . . ?
C44B C47B O49B Mn3 174.0(6) . . . . ?
C45B C44B C47B O48B 169.9(10) . . . . ?
C45B C44B C47B O49B -16.7(15) . . . . ?
C46B C41B C42B C43B 4(2) . . . . ?
C47B C44B C45B C46B -177.7(13) . . . . ?
O48B C47B O49B Mn3 -12.8(14) . . . . ?
O49B C47B O48B Mn4 1.8(13) . . . . ?
C1C N11C N12C Mn4 -8.9(11) . . . 1_545 ?
C1C N11C N12C C13C -173.2(8) . . . . ?
C1C N11C C15C C14C 170.9(9) . . . . ?
C1C N11C C15C C17C -13.4(15) . . . . ?
C1C N31C N32C Mn4 8.0(10) . . . 1_545 ?
C1C N31C N32C C33C 174.1(7) . . . . ?
C1C N31C C35C C34C -171.8(9) . . . . ?
C1C N31C C35C C37C 10.8(16) . . . . ?
N11C C1C N31C N32C -69.8(8) . . . . ?
N11C C1C N31C C35C 100.3(11) . . . . ?
N11C N12C C13C C14C 1.5(11) . . . . ?
N11C N12C C13C C16C -179.5(10) . . . . ?
N12C N11C C15C C14C -2.2(11) . . . . ?
N12C N11C C15C C17C 173.6(10) . . . . ?
N12C C13C C14C C15C -2.9(11) . . . . ?
N12C C13C C14C C21C 179.6(9) . . . . ?
C13C C14C C15C N11C 2.9(11) . . . . ?
C13C C14C C15C C17C -172.5(11) . . . . ?
C13C C14C C21C C22C 41.0(17) . . . . ?
C13C C14C C21C C26C -141.8(10) . . . . ?
C14C C21C C22C C23C -176.5(11) . . . . ?
C14C C21C C26C C25C 175.5(11) . . . . ?
C15C N11C N12C Mn4 164.7(6) . . . 1_545 ?
C15C N11C N12C C13C 0.4(11) . . . . ?
C15C C14C C21C C22C -136.0(12) . . . . ?
C15C C14C C21C C26C 41.1(16) . . . . ?
C16C C13C C14C C15C 178.3(11) . . . . ?
C16C C13C C14C C21C 0.7(17) . . . . ?
C21C C14C C15C N11C -179.6(9) . . . . ?
C21C C14C C15C C17C 5.0(19) . . . . ?
C21C C22C C23C C24C -4.7(18) . . . . ?
C22C C21C C26C C25C -7.3(18) . . . . ?
C22C C23C C24C C25C 4.1(18) . . . . ?
C22C C23C C24C C27C -179.5(11) . . . . ?
C23C C24C C25C C26C -5.5(19) . . . . ?
C23C C24C C27C O28C -30.1(17) . . . . ?
C23C C24C C27C O29C 153.4(11) . . . . ?
C24C C25C C26C C21C 6.8(18) . . . . ?
C24C C27C O28C Mn3 138.5(8) . . . . ?
C24C C27C O29C Mn4 -164.3(7) . . . . ?
C25C C24C C27C O28C 146.2(13) . . . . ?
C25C C24C C27C O29C -30.2(17) . . . . ?
C26C C21C C22C C23C 6.5(19) . . . . ?
C27C C24C C25C C26C 178.3(11) . . . . ?
O28C C27C O29C Mn4 19.6(19) . . . . ?
O29C C27C O28C Mn3 -45(2) . . . . ?
N31C C1C N11C N12C 69.4(10) . . . . ?
N31C C1C N11C C15C -103.3(10) . . . . ?
N31C N32C C33C C34C -2.3(11) . . . . ?
N31C N32C C33C C36C -178.8(11) . . . . ?
N32C N31C C35C C34C -1.4(11) . . . . ?
N32C N31C C35C C37C -178.7(9) . . . . ?
N32C C33C C34C C35C 1.5(12) . . . . ?
N32C C33C C34C C41C -174.9(10) . . . . ?
C33C C34C C35C N31C -0.1(11) . . . . ?
C33C C34C C35C C37C 177.0(11) . . . . ?
C33C C34C C41C C42C -131.3(11) . . . . ?
C33C C34C C41C C46C 49.7(14) . . . . ?
C34C C41C C42C C43C 178.0(8) . . . . ?
C34C C41C C46C C45C -177.5(7) . . . . ?
C35C N31C N32C Mn4 -163.8(6) . . . 1_545 ?
C35C N31C N32C C33C 2.3(10) . . . . ?
C35C C34C C41C C42C 53.3(15) . . . . ?
C35C C34C C41C C46C -125.7(13) . . . . ?
C36C C33C C34C C35C 177.8(12) . . . . ?
C36C C33C C34C C41C 1.4(18) . . . . ?
C41C C34C C35C N31C 176.1(11) . . . . ?
C41C C34C C35C C37C -7(2) . . . . ?
C41C C42C C43C C44C 0.8(13) . . . . ?
C42C C41C C46C C45C 3.5(13) . . . . ?
C42C C43C C44C C45C 0.7(13) . . . . ?
C42C C43C C44C C47C -175.3(7) . . . . ?
C43C C44C C45C C46C -0.1(12) . . . . ?
C43C C44C C47C O48C -14.5(11) . . . . ?
C43C C44C C47C O49C 170.9(8) . . . . ?
C44C C45C C46C C41C -2.0(12) . . . . ?
C44C C47C O48C Mn4 -171.9(5) . . . 1_445 ?
C44C C47C O49C Mn3 -66.9(11) . . . 1_445 ?
C44C C47C O49C Mn4 171.2(6) . . . 1_445 ?
C45C C44C C47C O48C 169.2(7) . . . . ?
C45C C44C C47C O49C -5.3(10) . . . . ?
C46C C41C C42C C43C -3.0(14) . . . . ?
C47C C44C C45C C46C 176.2(6) . . . . ?
O48C C47C O49C Mn3 119.2(9) . . . 1_445 ?
O48C C47C O49C Mn4 -2.7(8) . . . 1_445 ?
O49C C47C O48C Mn4 2.5(8) . . . 1_445 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 310 electrons were 
found in a volume of 1870Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.75[C4H10O] per Asymmetric Unit 
which account for 315 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.325 -0.822 1870.2 310.1 '7.5 diethylether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT027_test                
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      22.50 Degree
RESPONSE: The sample is a post-synthetically metalated single crystal
that has been washed with pentane and then activated at 100 degC for 2 hours.
The crystals were extremely weakly diffracting, even using synchrotron
radiation and thus the data was truncated to theta = 22.5. The was almost no
diffraction.
;
_vrf_PLAT029_test                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.897 Why?  
RESPONSE: The sample is a post-synthetically metalated single crystal
that has been washed with pentane and then activated at 100 degC for 2 hours.
The crystals were extremely weakly diffracting, even using synchrotron
radiation and thus the data was truncated to theta = 22.5. The was almost no
diffraction.
;
_vrf_PLAT058_test                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
_vrf_PLAT059_test                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
####################################################################### 
# 
# 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_test_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2100593'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Mn3 N12 O12'
_chemical_formula_sum            'C75 H66 Cl0 Cu0 Mn3 N12 O12'
_chemical_formula_weight         1492.22
_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'
Cu Cu 0.3201 1.2651 '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      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                   12.341(3)
_cell_length_b                   12.924(3)
_cell_length_c                   27.121(5)
_cell_angle_alpha                96.83(3)
_cell_angle_beta                 91.48(3)
_cell_angle_gamma                90.60(3)
_cell_volume                     4293.1(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.356
_cell_measurement_theta_min      1.587
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1806
_diffrn_reflns_av_unetI/netI     0.2144
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.673
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51874
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.673
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         29.356
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.673
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4230
_reflns_number_total             15879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         15879
_refine_ls_number_restraints     1478
_refine_ls_R_factor_all          0.2557
_refine_ls_R_factor_gt           0.1789
_refine_ls_restrained_S_all      1.025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4393
_refine_ls_wR_factor_ref         0.5042
_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 distances
 C24A-C27A
 1.5 with sigma of 0.02
 C44A-C47A
 1.5 with sigma of 0.02
 C44C-C47C
 1.5 with sigma of 0.02
 C36B-C33B
 1.45 with sigma of 0.02
 N11B-C1B
 -1.36 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C33A \\sim C34A \\sim
C35A \\sim C36A \\sim C37A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A \\sim C47A \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim
C17B \\sim C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim
C27B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim C37B \\sim C41B \\sim
C42B \\sim C43B \\sim C44B \\sim C45B \\sim C46B \\sim C47B \\sim C13C \\sim
C14C \\sim C15C \\sim C16C \\sim C17C \\sim C21C \\sim C22C \\sim C23C \\sim
C24C \\sim C25C \\sim C26C \\sim C27C \\sim C33C \\sim C34C \\sim C35C \\sim
C36C \\sim C37C \\sim C41C \\sim C42C \\sim C43C \\sim C44C \\sim C45C \\sim
C46C \\sim C47C \\sim C1A \\sim C1B \\sim C1C \\sim N11A \\sim N12A \\sim N31A
\\sim N32A \\sim N11B \\sim N12B \\sim N31B \\sim N32B \\sim N11C \\sim N12C
\\sim N31C \\sim N32C \\sim O28A \\sim O29A \\sim O48A \\sim O49A \\sim O28B
\\sim O29B \\sim O48B \\sim O49B \\sim O28C \\sim O29C \\sim O48C \\sim O49C:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Mn1) \\sim Ueq, Uanis(Mn2) \\sim Ueq, Uanis(Mn3) \\sim Ueq, Uanis(Mn4)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C13A, C14A, C15A, C16A, C17A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C33A,
 C34A, C35A, C36A, C37A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C13B, C14B,
 C15B, C16B, C17B, C21B, C22B, C23B, C24B, C25B, C26B, C27B, C33B, C34B, C35B,
 C36B, C37B, C41B, C42B, C43B, C44B, C45B, C46B, C47B, C13C, C14C, C15C, C16C,
 C17C, C21C, C22C, C23C, C24C, C25C, C26C, C27C, C33C, C34C, C35C, C36C, C37C,
 C41C, C42C, C43C, C44C, C45C, C46C, C47C, C1A, C1B, C1C, N11A, N12A, N31A,
 N32A, N11B, N12B, N31B, N32B, N11C, N12C, N31C, N32C, O28A, O29A, O48A, O49A,
 O28B, O29B, O48B, O49B, O28C, O29C, O48C, O49C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
5.b Me refined with riding coordinates:
 C16B(H16D,H16E,H16F), C36B(H36D,H36E,H36F), C16C(H16G,H16H,H16I), C17C(H17G,
 H17H,H17I)
5.c Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B), C22C(H22C), C23C(H23C),
 C25C(H25C), C26C(H26C), C42C(H42C), C43C(H43C), C45C(H45C), C46C(H46C)
5.d Fitted pentagon refined as free rotating group:
 N11B(N12B,C13B,C14B,C15B), N31B(N32B,C33B,C34B,C35B), N11C(N12C,C13C,C14C,
 C15C), N31C(N32C,C33C,C34C,C35C)
5.e Fitted hexagon refined as free rotating group:
 C21B(C22B,C23B,C24B,C25B,C26B), C41C(C42C,C43C,C44C,C45C,C46C)
5.f Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C36A(H36A,H36B,H36C), C37A(H37A,
 H37B,H37C), C17B(H17D,H17E,H17F), C37B(H37D,H37E,H37F), C36C(H36G,H36H,H36I),
 C37C(H37G,H37H,H37I)
;
_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 0.18745(11) -0.10421(11) -0.08930(9) 0.1697(10) Uani 1 1 d . U . . .
Mn2 Mn 0.000000 0.000000 0.000000 0.1727(13) Uani 1 2 d S U P . .
Mn3 Mn 0.500000 0.500000 0.500000 0.229(2) Uani 1 2 d S U P . .
Mn4 Mn 0.70762(18) 0.44288(12) 0.58479(12) 0.2113(13) Uani 1 1 d . U . . .
N11A N 0.2183(8) 0.6799(7) -0.1571(4) 0.158(3) Uani 1 1 d . U . . .
N12A N 0.1656(9) 0.7171(7) -0.1143(5) 0.179(4) Uani 1 1 d . U . . .
C13A C 0.1425(7) 0.6370(7) -0.0879(5) 0.146(3) Uani 1 1 d . U . . .
C14A C 0.1791(9) 0.5433(8) -0.1153(6) 0.166(4) Uani 1 1 d . U . . .
C15A C 0.2258(10) 0.5710(8) -0.1608(6) 0.169(4) Uani 1 1 d . U . . .
C16A C 0.0881(11) 0.6527(10) -0.0439(7) 0.190(5) Uani 1 1 d . U . . .
H16A H 0.094276 0.726237 -0.030196 0.284 Uiso 1 1 calc R U . . .
H16B H 0.120045 0.609384 -0.020088 0.284 Uiso 1 1 calc R U . . .
H16C H 0.011525 0.633486 -0.049993 0.284 Uiso 1 1 calc R U . . .
C17A C 0.2899(14) 0.5100(9) -0.1964(7) 0.206(6) Uani 1 1 d . U . . .
H17A H 0.287308 0.436888 -0.190195 0.309 Uiso 1 1 calc R U . . .
H17B H 0.365133 0.535567 -0.193358 0.309 Uiso 1 1 calc R U . . .
H17C H 0.261189 0.515977 -0.229930 0.309 Uiso 1 1 calc R U . . .
C21A C 0.1739(10) 0.4397(7) -0.1023(7) 0.185(5) Uani 1 1 d . U . . .
C22A C 0.0794(11) 0.4056(8) -0.0850(7) 0.204(6) Uani 1 1 d . U . . .
H22A H 0.018562 0.450210 -0.082956 0.245 Uiso 1 1 calc R U . . .
C23A C 0.0697(11) 0.3026(8) -0.0695(8) 0.220(6) Uani 1 1 d . U . . .
H23A H 0.007190 0.279366 -0.054099 0.264 Uiso 1 1 calc R U . . .
C24A C 0.1657(8) 0.2364(7) -0.0799(7) 0.193(5) Uani 1 1 d D U . . .
C25A C 0.2529(11) 0.2745(8) -0.1014(7) 0.205(6) Uani 1 1 d . U . . .
H25A H 0.312158 0.229333 -0.108497 0.246 Uiso 1 1 calc R U . . .
C26A C 0.2610(12) 0.3766(9) -0.1137(8) 0.219(7) Uani 1 1 d . U . . .
H26A H 0.323196 0.400799 -0.129043 0.262 Uiso 1 1 calc R U . . .
C27A C 0.1584(10) 0.1287(7) -0.0616(7) 0.192(5) Uani 1 1 d D U . . .
O28A O 0.1036(7) 0.1093(5) -0.0280(5) 0.209(4) Uani 1 1 d . U . . .
O29A O 0.2070(7) 0.0585(6) -0.0888(5) 0.207(4) Uani 1 1 d . U . . .
N31A N 0.3444(7) 0.8003(7) -0.1733(5) 0.159(3) Uani 1 1 d . U . . .
N32A N 0.3410(7) 0.8704(6) -0.1306(4) 0.156(3) Uani 1 1 d . U . . .
C33A C 0.4441(7) 0.9038(8) -0.1127(6) 0.154(3) Uani 1 1 d . U . . .
C34A C 0.5159(9) 0.8420(8) -0.1495(5) 0.148(3) Uani 1 1 d . U . . .
C35A C 0.4527(9) 0.7831(8) -0.1820(6) 0.160(3) Uani 1 1 d . U . . .
C36A C 0.4646(8) 0.9630(11) -0.0672(7) 0.184(5) Uani 1 1 d . U . . .
H36A H 0.413780 1.020945 -0.063119 0.276 Uiso 1 1 calc R U . . .
H36B H 0.539041 0.990601 -0.065984 0.276 Uiso 1 1 calc R U . . .
H36C H 0.455549 0.919280 -0.040426 0.276 Uiso 1 1 calc R U . . .
C37A C 0.4951(13) 0.7220(10) -0.2262(7) 0.195(5) Uani 1 1 d . U . . .
H37A H 0.569416 0.700916 -0.219173 0.293 Uiso 1 1 calc R U . . .
H37B H 0.494855 0.764497 -0.253846 0.293 Uiso 1 1 calc R U . . .
H37C H 0.449361 0.659865 -0.235204 0.293 Uiso 1 1 calc R U . . .
C41A C 0.6340(9) 0.8505(8) -0.1408(6) 0.165(4) Uani 1 1 d . U . . .
C42A C 0.6960(9) 0.8682(11) -0.1809(7) 0.185(4) Uani 1 1 d . U . . .
H42A H 0.662189 0.867019 -0.212850 0.222 Uiso 1 1 calc R U . . .
C43A C 0.8157(10) 0.8893(12) -0.1747(7) 0.190(5) Uani 1 1 d . U . . .
H43A H 0.858947 0.911696 -0.199961 0.228 Uiso 1 1 calc R U . . .
C44A C 0.8570(8) 0.8727(9) -0.1281(7) 0.170(4) Uani 1 1 d D U . . .
C45A C 0.7969(9) 0.8459(10) -0.0904(6) 0.174(4) Uani 1 1 d . U . . .
H45A H 0.829716 0.835746 -0.059330 0.208 Uiso 1 1 calc R U . . .
C46A C 0.6855(9) 0.8335(9) -0.0988(6) 0.166(4) Uani 1 1 d . U . . .
H46A H 0.643579 0.811727 -0.072928 0.199 Uiso 1 1 calc R U . . .
C47A C 0.9818(8) 0.8930(9) -0.1196(8) 0.164(4) Uani 1 1 d D U . . .
O48A O 1.0420(7) 0.9026(7) -0.1523(5) 0.193(4) Uani 1 1 d . U . . .
O49A O 1.0104(6) 0.8941(5) -0.0730(4) 0.166(3) Uani 1 1 d . U . . .
N11B N 0.6182(8) -0.2407(7) 0.2427(4) 0.232(5) Uani 1 1 d DG U . . .
N12B N 0.5517(10) -0.3301(7) 0.2455(4) 0.231(5) Uani 1 1 d G U . . .
C13B C 0.4692(8) -0.3326(9) 0.2078(5) 0.243(6) Uani 1 1 d G U . . .
C14B C 0.4847(9) -0.2447(10) 0.1819(4) 0.222(5) Uani 1 1 d G U . . .
C15B C 0.5767(10) -0.1879(7) 0.2034(5) 0.223(5) Uani 1 1 d G U . . .
C16B C 0.3924(18) -0.4222(18) 0.2014(11) 0.279(10) Uani 1 1 d . U . . .
H16D H 0.407240 -0.467716 0.227132 0.418 Uiso 1 1 calc R U . . .
H16E H 0.318025 -0.396843 0.204150 0.418 Uiso 1 1 calc R U . . .
H16F H 0.401174 -0.461516 0.168544 0.418 Uiso 1 1 calc R U . . .
C17B C 0.643(2) -0.0910(16) 0.1893(9) 0.269(9) Uani 1 1 d . U . . .
H17D H 0.632333 -0.085997 0.153699 0.403 Uiso 1 1 calc R U . . .
H17E H 0.719751 -0.099352 0.197026 0.403 Uiso 1 1 calc R U . . .
H17F H 0.616524 -0.027309 0.208355 0.403 Uiso 1 1 calc R U . . .
C21B C 0.4164(7) -0.2145(8) 0.1401(4) 0.217(5) Uani 1 1 d G U . . .
C22B C 0.3265(9) -0.1525(10) 0.1503(4) 0.268(8) Uani 1 1 d G U . . .
H22B H 0.309875 -0.128748 0.183725 0.321 Uiso 1 1 calc R U . . .
C23B C 0.2610(8) -0.1252(9) 0.1116(4) 0.277(8) Uani 1 1 d G U . . .
H23B H 0.199510 -0.082747 0.118548 0.332 Uiso 1 1 calc R U . . .
C24B C 0.2853(7) -0.1599(7) 0.0627(4) 0.208(5) Uani 1 1 d G U . . .
C25B C 0.3752(7) -0.2219(7) 0.0525(4) 0.195(4) Uani 1 1 d G U . . .
H25B H 0.391855 -0.245660 0.019092 0.234 Uiso 1 1 calc R U . . .
C26B C 0.4408(6) -0.2493(7) 0.0912(4) 0.210(5) Uani 1 1 d G U . . .
H26B H 0.502222 -0.291662 0.084268 0.253 Uiso 1 1 calc R U . . .
C27B C 0.2161(10) -0.1235(9) 0.0171(8) 0.182(4) Uani 1 1 d . U . . .
O28B O 0.1228(6) -0.0807(7) 0.0301(5) 0.210(4) Uani 1 1 d . U . . .
O29B O 0.2560(8) -0.1328(7) -0.0204(5) 0.193(4) Uani 1 1 d . U . . .
N31B N 0.7534(9) -0.1416(7) 0.2832(5) 0.243(5) Uani 1 1 d G U . . .
N32B N 0.8450(9) -0.0893(10) 0.2667(4) 0.249(5) Uani 1 1 d G U . . .
C33B C 0.8538(8) 0.0105(9) 0.2949(6) 0.253(6) Uani 1 1 d DG U . . .
C34B C 0.7677(10) 0.0199(9) 0.3288(5) 0.237(5) Uani 1 1 d G U . . .
C35B C 0.7056(8) -0.0741(10) 0.3215(5) 0.231(6) Uani 1 1 d G U . . .
C36B C 0.9540(15) 0.0727(18) 0.2853(12) 0.305(12) Uani 1 1 d D U . . .
H36D H 0.953741 0.140131 0.306073 0.457 Uiso 1 1 calc R U . . .
H36E H 1.018835 0.034288 0.293294 0.457 Uiso 1 1 calc R U . . .
H36F H 0.954160 0.084134 0.250179 0.457 Uiso 1 1 calc R U . . .
C37B C 0.6268(15) -0.1046(16) 0.3535(10) 0.257(8) Uani 1 1 d . U . . .
H37D H 0.554483 -0.091387 0.340105 0.385 Uiso 1 1 calc R U . . .
H37E H 0.637205 -0.064558 0.386393 0.385 Uiso 1 1 calc R U . . .
H37F H 0.633826 -0.179074 0.356493 0.385 Uiso 1 1 calc R U . . .
C41B C 0.7641(17) 0.1173(15) 0.3677(10) 0.244(6) Uani 1 1 d . U . . .
C42B C 0.8367(17) 0.1415(16) 0.3961(10) 0.252(7) Uani 1 1 d . U . . .
H42B H 0.901433 0.102707 0.391657 0.302 Uiso 1 1 calc R U . . .
C43B C 0.8370(15) 0.2342(18) 0.4417(11) 0.272(8) Uani 1 1 d . U . . .
H43B H 0.891964 0.250621 0.466660 0.326 Uiso 1 1 calc R U . . .
C44B C 0.7387(13) 0.2847(11) 0.4364(9) 0.226(6) Uani 1 1 d . U . . .
C45B C 0.6596(15) 0.2527(12) 0.3999(9) 0.239(6) Uani 1 1 d . U . . .
H45B H 0.593667 0.289529 0.398229 0.287 Uiso 1 1 calc R U . . .
C46B C 0.6770(14) 0.1760(13) 0.3700(9) 0.241(7) Uani 1 1 d . U . . .
H46B H 0.621200 0.156552 0.345773 0.289 Uiso 1 1 calc R U . . .
C47B C 0.7173(15) 0.3733(10) 0.4803(10) 0.228(6) Uani 1 1 d . U . . .
O48B O 0.6440(8) 0.4330(7) 0.4690(6) 0.252(6) Uani 1 1 d . U . . .
O49B O 0.7747(12) 0.3781(9) 0.5175(7) 0.249(5) Uani 1 1 d . U . . .
N11C N 0.7408(7) 1.2674(5) 0.6603(4) 0.206(4) Uani 1 1 d G U . . .
N12C N 0.6938(8) 1.2839(4) 0.6136(4) 0.225(5) Uani 1 1 d G U . . .
C13C C 0.6680(8) 1.1849(5) 0.5870(4) 0.198(5) Uani 1 1 d G U . . .
C14C C 0.6991(8) 1.1073(3) 0.6173(4) 0.188(4) Uani 1 1 d G U . . .
C15C C 0.7441(8) 1.1583(6) 0.6626(4) 0.202(5) Uani 1 1 d G U . . .
C16C C 0.6140(16) 1.1730(9) 0.5386(8) 0.248(8) Uani 1 1 d . U . . .
H16G H 0.603997 1.098754 0.526902 0.372 Uiso 1 1 calc R U . . .
H16H H 0.543197 1.206609 0.540931 0.372 Uiso 1 1 calc R U . . .
H16I H 0.658347 1.205718 0.515080 0.372 Uiso 1 1 calc R U . . .
C17C C 0.8111(17) 1.1202(10) 0.7079(8) 0.252(9) Uani 1 1 d . U . . .
H17G H 0.807534 1.043939 0.705509 0.378 Uiso 1 1 calc R U . . .
H17H H 0.886916 1.142983 0.706780 0.378 Uiso 1 1 calc R U . . .
H17I H 0.780208 1.150130 0.739244 0.378 Uiso 1 1 calc R U . . .
C21C C 0.6934(8) 0.9955(7) 0.6044(6) 0.173(4) Uani 1 1 d . U . . .
C22C C 0.5973(12) 0.9493(9) 0.5842(6) 0.181(5) Uani 1 1 d . U . . .
H22C H 0.534611 0.990470 0.581396 0.217 Uiso 1 1 calc R U . . .
C23C C 0.5927(11) 0.8450(9) 0.5683(7) 0.202(5) Uani 1 1 d . U . . .
H23C H 0.533008 0.818306 0.547681 0.242 Uiso 1 1 calc R U . . .
C24C C 0.6675(12) 0.7798(9) 0.5805(8) 0.204(5) Uani 1 1 d . U . . .
C25C C 0.7588(12) 0.8186(9) 0.6028(7) 0.202(5) Uani 1 1 d . U . . .
H25C H 0.815258 0.773244 0.610486 0.243 Uiso 1 1 calc R U . . .
C26C C 0.7716(11) 0.9252(9) 0.6148(7) 0.218(6) Uani 1 1 d . U . . .
H26C H 0.837276 0.951144 0.630916 0.262 Uiso 1 1 calc R U . . .
C27C C 0.6660(14) 0.6707(9) 0.5640(9) 0.229(6) Uani 1 1 d . U . . .
O28C O 0.5845(12) 0.6392(6) 0.5345(6) 0.242(5) Uani 1 1 d . U . . .
O29C O 0.7267(8) 0.6111(6) 0.5841(6) 0.243(5) Uani 1 1 d . U . . .
N31C N 0.8750(6) 1.3942(6) 0.6688(4) 0.187(4) Uani 1 1 d G U . . .
N32C N 0.8589(6) 1.4441(6) 0.6254(4) 0.198(4) Uani 1 1 d G U . . .
C33C C 0.9623(8) 1.4674(8) 0.6074(4) 0.208(5) Uani 1 1 d G U . . .
C34C C 1.0423(5) 1.4319(9) 0.6397(5) 0.234(6) Uani 1 1 d G U . . .
C35C C 0.9884(7) 1.3867(8) 0.6777(4) 0.228(6) Uani 1 1 d G U . . .
C36C C 0.9838(16) 1.5132(15) 0.5645(9) 0.249(8) Uani 1 1 d . U . . .
H36G H 1.016619 1.461730 0.540053 0.374 Uiso 1 1 calc R U . . .
H36H H 1.033979 1.572357 0.572818 0.374 Uiso 1 1 calc R U . . .
H36I H 0.916035 1.537619 0.550558 0.374 Uiso 1 1 calc R U . . .
C37C C 1.0227(17) 1.3532(16) 0.7265(9) 0.257(8) Uani 1 1 d . U . . .
H37G H 1.102034 1.350618 0.728792 0.386 Uiso 1 1 calc R U . . .
H37H H 0.992199 1.283891 0.729349 0.386 Uiso 1 1 calc R U . . .
H37I H 0.996500 1.403062 0.753530 0.386 Uiso 1 1 calc R U . . .
C41C C 1.1610(7) 1.4374(10) 0.6379(6) 0.255(7) Uani 1 1 d G U . . .
C42C C 1.2305(10) 1.4992(10) 0.6705(5) 0.260(7) Uani 1 1 d G U . . .
H42C H 1.202606 1.539519 0.698789 0.313 Uiso 1 1 calc R U . . .
C43C C 1.3409(9) 1.5019(9) 0.6616(6) 0.266(7) Uani 1 1 d G U . . .
H43C H 1.388396 1.544078 0.683851 0.320 Uiso 1 1 calc R U . . .
C44C C 1.3817(7) 1.4429(9) 0.6202(6) 0.247(6) Uani 1 1 d DG U . . .
C45C C 1.3121(10) 1.3811(8) 0.5876(5) 0.266(7) Uani 1 1 d G U . . .
H45C H 1.340045 1.340770 0.559266 0.319 Uiso 1 1 calc R U . . .
C46C C 1.2018(9) 1.3784(9) 0.5965(6) 0.262(7) Uani 1 1 d G U . . .
H46C H 1.154255 1.336211 0.574202 0.314 Uiso 1 1 calc R U . . .
C47C C 1.4979(12) 1.4551(13) 0.6103(13) 0.262(7) Uani 1 1 d D U . . .
O48C O 1.5640(7) 1.4876(7) 0.6516(6) 0.246(5) Uani 1 1 d . U . . .
O49C O 1.5312(9) 1.4212(6) 0.5654(7) 0.256(6) Uani 1 1 d . U . . .
C1A C 0.2536(10) 0.7469(9) -0.1896(6) 0.168(4) Uani 1 1 d . U . . .
H1AA H 0.267383 0.706121 -0.222046 0.201 Uiso 1 1 calc R U . . .
H1AB H 0.195467 0.796922 -0.194860 0.201 Uiso 1 1 calc R U . . .
C1B C 0.7178(12) -0.2396(12) 0.2637(9) 0.257(7) Uani 1 1 d D U . . .
H1BA H 0.769182 -0.268731 0.238395 0.309 Uiso 1 1 calc R U . . .
H1BB H 0.717905 -0.285357 0.290470 0.309 Uiso 1 1 calc R U . . .
C1C C 0.7806(12) 1.3493(10) 0.6924(8) 0.212(5) Uani 1 1 d . U . . .
H1CA H 0.803553 1.325108 0.724306 0.254 Uiso 1 1 calc R U . . .
H1CB H 0.724169 1.402592 0.699035 0.254 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N12A 2.339(10) 1_545 ?
Mn1 O29A 2.113(8) . ?
Mn1 N32A 2.234(10) 1_545 ?
Mn1 O48A 2.457(11) 1_445 ?
Mn1 O49A 2.241(7) 1_445 ?
Mn1 O29B 2.105(12) . ?
Mn2 O28A 2.115(9) 2 ?
Mn2 O28A 2.115(9) . ?
Mn2 O49A 2.276(10) 2_665 ?
Mn2 O49A 2.276(10) 1_445 ?
Mn2 O28B 2.055(8) 2 ?
Mn2 O28B 2.055(8) . ?
Mn3 O48B 2.133(11) . ?
Mn3 O48B 2.133(11) 2_666 ?
Mn3 O28C 2.170(11) 2_666 ?
Mn3 O28C 2.170(11) . ?
Mn3 O49C 2.176(16) 1_445 ?
Mn3 O49C 2.176(16) 2_776 ?
Mn4 O49B 2.108(18) . ?
Mn4 N12C 2.29(3) 1_545 ?
Mn4 O29C 2.186(8) . ?
Mn4 N32C 2.14(8) 1_545 ?
Mn4 O49C 2.233(11) 1_445 ?
N11A N12A 1.385(14) . ?
N11A C15A 1.404(14) . ?
N11A C1A 1.381(16) . ?
N12A C13A 1.358(15) . ?
C13A C14A 1.428(15) . ?
C13A C16A 1.379(18) . ?
C14A C15A 1.455(18) . ?
C14A C21A 1.426(15) . ?
C15A C17A 1.432(17) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C22A 1.356(16) . ?
C21A C26A 1.376(14) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.448(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.481(15) . ?
C24A C25A 1.352(17) . ?
C24A C27A 1.535(13) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.403(17) . ?
C26A H26A 0.9500 . ?
C27A O28A 1.199(17) . ?
C27A O29A 1.264(15) . ?
N31A N32A 1.386(14) . ?
N31A C35A 1.379(14) . ?
N31A C1A 1.347(15) . ?
N32A C33A 1.395(14) . ?
C33A C34A 1.514(16) . ?
C33A C36A 1.388(18) . ?
C34A C35A 1.324(17) . ?
C34A C41A 1.472(16) . ?
C35A C37A 1.467(19) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C41A C42A 1.384(19) . ?
C41A C46A 1.333(19) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.502(17) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.39(2) . ?
C44A C45A 1.352(18) . ?
C44A C47A 1.567(13) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.392(16) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.189(16) . ?
C47A O49A 1.301(18) . ?
N11B N12B 1.4200 . ?
N11B C15B 1.4200 . ?
N11B C1B 1.340(14) . ?
N12B C13B 1.4200 . ?
C13B C14B 1.4200 . ?
C13B C16B 1.48(2) . ?
C14B C15B 1.4200 . ?
C14B C21B 1.485(11) . ?
C15B C17B 1.58(2) . ?
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 1.3900 . ?
C21B C26B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B C27B 1.60(2) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B O28B 1.320(14) . ?
C27B O29B 1.135(19) . ?
N31B N32B 1.4200 . ?
N31B C35B 1.4200 . ?
N31B C1B 1.377(19) . ?
N32B C33B 1.4200 . ?
C33B C34B 1.4200 . ?
C33B C36B 1.513(16) . ?
C34B C35B 1.4200 . ?
C34B C41B 1.55(3) . ?
C35B C37B 1.40(2) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C41B C42B 1.18(3) . ?
C41B C46B 1.32(2) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.62(3) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.396(19) . ?
C44B C45B 1.40(3) . ?
C44B C47B 1.58(3) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.23(2) . ?
C46B H46B 0.9500 . ?
C47B O48B 1.251(17) . ?
C47B O49B 1.21(2) . ?
N11C N12C 1.4200 . ?
N11C C15C 1.4200 . ?
N11C C1C 1.367(16) . ?
N12C C13C 1.4200 . ?
C13C C14C 1.4200 . ?
C13C C16C 1.448(19) . ?
C14C C15C 1.4200 . ?
C14C C21C 1.446(11) . ?
C15C C17C 1.593(19) . ?
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 1.392(16) . ?
C21C C26C 1.379(12) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.365(17) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.319(15) . ?
C24C C25C 1.33(2) . ?
C24C C27C 1.427(19) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.383(17) . ?
C26C H26C 0.9500 . ?
C27C O28C 1.300(18) . ?
C27C O29C 1.242(16) . ?
N31C N32C 1.4200 . ?
N31C C35C 1.4200 . ?
N31C C1C 1.488(19) . ?
N32C C33C 1.4200 . ?
C33C C34C 1.4200 . ?
C33C C36C 1.40(2) . ?
C34C C35C 1.4200 . ?
C34C C41C 1.467(11) . ?
C35C C37C 1.49(2) . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C H37G 0.9800 . ?
C37C H37H 0.9800 . ?
C37C H37I 0.9800 . ?
C41C C42C 1.3900 . ?
C41C C46C 1.3900 . ?
C42C H42C 0.9500 . ?
C42C C43C 1.3900 . ?
C43C H43C 0.9500 . ?
C43C C44C 1.3900 . ?
C44C C45C 1.3900 . ?
C44C C47C 1.477(16) . ?
C45C H45C 0.9500 . ?
C45C C46C 1.3900 . ?
C46C H46C 0.9500 . ?
C47C O48C 1.39(3) . ?
C47C O49C 1.32(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
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
N12A Mn1 O48A 81.1(4) 1_545 1_445 ?
O29A Mn1 N12A 163.7(5) . 1_545 ?
O29A Mn1 N32A 90.0(3) . 1_545 ?
O29A Mn1 O48A 87.7(4) . 1_445 ?
O29A Mn1 O49A 97.7(3) . 1_445 ?
N32A Mn1 N12A 81.9(4) 1_545 1_545 ?
N32A Mn1 O48A 106.4(4) 1_545 1_445 ?
N32A Mn1 O49A 160.1(4) 1_545 1_445 ?
O49A Mn1 N12A 85.9(3) 1_445 1_545 ?
O49A Mn1 O48A 56.0(4) 1_445 1_445 ?
O29B Mn1 N12A 91.3(4) . 1_545 ?
O29B Mn1 O29A 103.6(4) . . ?
O29B Mn1 N32A 94.9(4) . 1_545 ?
O29B Mn1 O48A 156.0(4) . 1_445 ?
O29B Mn1 O49A 101.0(4) . 1_445 ?
O28A Mn2 O28A 180.0(7) . 2 ?
O28A Mn2 O49A 89.7(4) . 1_445 ?
O28A Mn2 O49A 89.7(4) 2 2_665 ?
O28A Mn2 O49A 90.3(4) . 2_665 ?
O28A Mn2 O49A 90.3(4) 2 1_445 ?
O49A Mn2 O49A 180.0(5) 1_445 2_665 ?
O28B Mn2 O28A 95.2(4) . . ?
O28B Mn2 O28A 84.8(4) . 2 ?
O28B Mn2 O28A 95.2(4) 2 2 ?
O28B Mn2 O28A 84.8(4) 2 . ?
O28B Mn2 O49A 89.9(4) 2 1_445 ?
O28B Mn2 O49A 90.1(4) . 1_445 ?
O28B Mn2 O49A 89.9(4) . 2_665 ?
O28B Mn2 O49A 90.1(4) 2 2_665 ?
O28B Mn2 O28B 180.0 2 . ?
O48B Mn3 O48B 180.0(3) . 2_666 ?
O48B Mn3 O28C 86.8(5) . 2_666 ?
O48B Mn3 O28C 86.8(5) 2_666 . ?
O48B Mn3 O28C 93.2(5) 2_666 2_666 ?
O48B Mn3 O28C 93.2(5) . . ?
O48B Mn3 O49C 91.3(5) . 2_776 ?
O48B Mn3 O49C 88.7(5) 2_666 2_776 ?
O48B Mn3 O49C 91.3(5) 2_666 1_445 ?
O48B Mn3 O49C 88.7(5) . 1_445 ?
O28C Mn3 O28C 180.0 2_666 . ?
O28C Mn3 O49C 91.1(4) . 1_445 ?
O28C Mn3 O49C 91.1(4) 2_666 2_776 ?
O28C Mn3 O49C 88.9(4) 2_666 1_445 ?
O28C Mn3 O49C 88.9(4) . 2_776 ?
O49C Mn3 O49C 180.0 2_776 1_445 ?
O49B Mn4 N12C 92.6(19) . 1_545 ?
O49B Mn4 O29C 104.2(6) . . ?
O49B Mn4 N32C 94(2) . 1_545 ?
O49B Mn4 O49C 100.2(7) . 1_445 ?
O29C Mn4 N12C 160.7(16) . 1_545 ?
O29C Mn4 O49C 100.9(3) . 1_445 ?
N32C Mn4 N12C 80.8(18) 1_545 1_545 ?
N32C Mn4 O29C 88.5(4) 1_545 . ?
N32C Mn4 O49C 161(2) 1_545 1_445 ?
O49C Mn4 N12C 85.2(18) 1_445 1_545 ?
N12A N11A C15A 110.0(10) . . ?
C1A N11A N12A 121.0(10) . . ?
C1A N11A C15A 128.9(12) . . ?
N11A N12A Mn1 115.2(7) . 1_565 ?
C13A N12A Mn1 131.1(10) . 1_565 ?
C13A N12A N11A 109.8(9) . . ?
N12A C13A C14A 107.7(12) . . ?
N12A C13A C16A 121.6(10) . . ?
C16A C13A C14A 130.7(11) . . ?
C13A C14A C15A 107.6(10) . . ?
C21A C14A C13A 128.3(13) . . ?
C21A C14A C15A 124.1(11) . . ?
N11A C15A C14A 104.7(11) . . ?
N11A C15A C17A 124.0(12) . . ?
C17A C15A C14A 129.7(11) . . ?
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 . . ?
C22A C21A C14A 118.4(9) . . ?
C22A C21A C26A 123.8(10) . . ?
C26A C21A C14A 117.4(11) . . ?
C21A C22A H22A 119.4 . . ?
C21A C22A C23A 121.2(11) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 122.9 . . ?
C22A C23A C24A 114.2(12) . . ?
C24A C23A H23A 122.9 . . ?
C23A C24A C27A 114.7(10) . . ?
C25A C24A C23A 120.1(10) . . ?
C25A C24A C27A 125.1(9) . . ?
C24A C25A H25A 118.0 . . ?
C24A C25A C26A 123.9(11) . . ?
C26A C25A H25A 118.0 . . ?
C21A C26A C25A 116.2(12) . . ?
C21A C26A H26A 121.9 . . ?
C25A C26A H26A 121.9 . . ?
O28A C27A C24A 124.0(11) . . ?
O28A C27A O29A 122.2(9) . . ?
O29A C27A C24A 113.5(13) . . ?
C27A O28A Mn2 146.6(11) . . ?
C27A O29A Mn1 126.6(8) . . ?
C35A N31A N32A 106.0(10) . . ?
C1A N31A N32A 119.0(10) . . ?
C1A N31A C35A 132.6(11) . . ?
N31A N32A Mn1 120.8(7) . 1_565 ?
N31A N32A C33A 112.5(9) . . ?
C33A N32A Mn1 125.5(9) . 1_565 ?
N32A C33A C34A 101.5(11) . . ?
C36A C33A N32A 124.2(10) . . ?
C36A C33A C34A 133.2(10) . . ?
C35A C34A C33A 108.1(10) . . ?
C35A C34A C41A 133.6(11) . . ?
C41A C34A C33A 118.0(12) . . ?
N31A C35A C37A 124.9(14) . . ?
C34A C35A N31A 111.8(12) . . ?
C34A C35A C37A 122.5(11) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C42A C41A C34A 116.9(14) . . ?
C46A C41A C34A 124.7(13) . . ?
C46A C41A C42A 118.1(12) . . ?
C41A C42A H42A 119.5 . . ?
C41A C42A C43A 121.0(15) . . ?
C43A C42A H42A 119.5 . . ?
C42A C43A H43A 123.4 . . ?
C44A C43A C42A 113.2(13) . . ?
C44A C43A H43A 123.4 . . ?
C43A C44A C47A 115.4(13) . . ?
C45A C44A C43A 124.9(11) . . ?
C45A C44A C47A 119.7(14) . . ?
C44A C45A H45A 121.1 . . ?
C44A C45A C46A 117.8(14) . . ?
C46A C45A H45A 121.1 . . ?
C41A C46A C45A 124.1(13) . . ?
C41A C46A H46A 118.0 . . ?
C45A C46A H46A 118.0 . . ?
O48A C47A C44A 123.3(17) . . ?
O48A C47A O49A 125.3(12) . . ?
O49A C47A C44A 111.4(13) . . ?
C47A O48A Mn1 85.6(10) . 1_665 ?
Mn1 O49A Mn2 103.6(4) 1_665 1_665 ?
C47A O49A Mn1 92.8(7) . 1_665 ?
C47A O49A Mn2 139.4(6) . 1_665 ?
C15B N11B N12B 108.0 . . ?
C1B N11B N12B 117.6(11) . . ?
C1B N11B C15B 130.5(13) . . ?
C13B N12B N11B 108.0 . . ?
N12B C13B C16B 118.3(13) . . ?
C14B C13B N12B 108.0 . . ?
C14B C13B C16B 133.6(13) . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B C21B 126.8(11) . . ?
C15B C14B C21B 125.1(11) . . ?
N11B C15B C14B 108.0 . . ?
N11B C15B C17B 118.2(12) . . ?
C14B C15B C17B 133.5(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 119.4(7) . . ?
C22B C21B C26B 120.0 . . ?
C26B C21B C14B 120.5(7) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C27B 121.2(8) . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B C27B 118.7(8) . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
O28B C27B C24B 113.7(15) . . ?
O29B C27B C24B 116.4(11) . . ?
O29B C27B O28B 129.8(17) . . ?
C27B O28B Mn2 139.2(12) . . ?
C27B O29B Mn1 127.5(10) . . ?
N32B N31B C35B 108.0 . . ?
C1B N31B N32B 124.7(14) . . ?
C1B N31B C35B 127.3(14) . . ?
N31B N32B C33B 108.0 . . ?
N32B C33B C34B 108.0 . . ?
N32B C33B C36B 114.7(14) . . ?
C34B C33B C36B 136.9(15) . . ?
C33B C34B C35B 108.0 . . ?
C33B C34B C41B 118.9(14) . . ?
C35B C34B C41B 132.8(14) . . ?
C34B C35B N31B 108.0 . . ?
C37B C35B N31B 124.8(14) . . ?
C37B C35B C34B 125.8(15) . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C42B C41B C34B 122.3(16) . . ?
C42B C41B C46B 118(2) . . ?
C46B C41B C34B 120(2) . . ?
C41B C42B H42B 116.8 . . ?
C41B C42B C43B 126.5(18) . . ?
C43B C42B H42B 116.8 . . ?
C42B C43B H43B 127.6 . . ?
C44B C43B C42B 104.9(19) . . ?
C44B C43B H43B 127.6 . . ?
C43B C44B C47B 113.4(19) . . ?
C45B C44B C43B 124.1(18) . . ?
C45B C44B C47B 122.0(14) . . ?
C44B C45B H45B 120.6 . . ?
C46B C45B C44B 118.7(17) . . ?
C46B C45B H45B 120.6 . . ?
C41B C46B H46B 116.2 . . ?
C45B C46B C41B 128(2) . . ?
C45B C46B H46B 116.2 . . ?
O48B C47B C44B 112(2) . . ?
O49B C47B C44B 118.6(15) . . ?
O49B C47B O48B 130(2) . . ?
C47B O48B Mn3 138.6(16) . . ?
C47B O49B Mn4 117.4(16) . . ?
N12C N11C C15C 108.0 . . ?
C1C N11C N12C 120.7(10) . . ?
C1C N11C C15C 131.1(9) . . ?
N11C N12C Mn4 120.8(5) . 1_565 ?
N11C N12C C13C 108.0 . . ?
C13C N12C Mn4 129.2(5) . 1_565 ?
N12C C13C C14C 108.0 . . ?
N12C C13C C16C 122.7(6) . . ?
C14C C13C C16C 129.2(7) . . ?
C13C C14C C15C 108.0 . . ?
C13C C14C C21C 127.3(8) . . ?
C15C C14C C21C 124.6(8) . . ?
N11C C15C C14C 108.0 . . ?
N11C C15C C17C 116.9(7) . . ?
C14C C15C C17C 134.1(7) . . ?
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 119.4(8) . . ?
C26C C21C C14C 126.3(11) . . ?
C26C C21C C22C 113.9(9) . . ?
C21C C22C H22C 119.8 . . ?
C23C C22C C21C 120.3(11) . . ?
C23C C22C H22C 119.8 . . ?
C22C C23C H23C 118.6 . . ?
C24C C23C C22C 122.8(15) . . ?
C24C C23C H23C 118.6 . . ?
C23C C24C C25C 118.6(11) . . ?
C23C C24C C27C 124.2(16) . . ?
C25C C24C C27C 116.3(12) . . ?
C24C C25C H25C 120.0 . . ?
C24C C25C C26C 119.9(11) . . ?
C26C C25C H25C 120.0 . . ?
C21C C26C C25C 123.1(13) . . ?
C21C C26C H26C 118.5 . . ?
C25C C26C H26C 118.5 . . ?
O28C C27C C24C 114.5(12) . . ?
O29C C27C C24C 120.4(18) . . ?
O29C C27C O28C 123.8(12) . . ?
C27C O28C Mn3 142.7(8) . . ?
C27C O29C Mn4 127.9(10) . . ?
N32C N31C C1C 119.8(9) . . ?
C35C N31C N32C 108.0 . . ?
C35C N31C C1C 131.6(9) . . ?
N31C N32C Mn4 123.8(5) . 1_565 ?
C33C N32C Mn4 126.1(6) . 1_565 ?
C33C N32C N31C 108.0 . . ?
N32C C33C C34C 108.0 . . ?
C36C C33C N32C 127.0(11) . . ?
C36C C33C C34C 124.9(11) . . ?
C33C C34C C41C 129.8(9) . . ?
C35C C34C C33C 108.0 . . ?
C35C C34C C41C 122.2(9) . . ?
N31C C35C C34C 108.0 . . ?
N31C C35C C37C 116.2(11) . . ?
C34C C35C C37C 134.7(11) . . ?
C33C C36C H36G 109.5 . . ?
C33C C36C H36H 109.5 . . ?
C33C C36C H36I 109.5 . . ?
H36G C36C H36H 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C35C C37C H37G 109.5 . . ?
C35C C37C H37H 109.5 . . ?
C35C C37C H37I 109.5 . . ?
H37G C37C H37H 109.5 . . ?
H37G C37C H37I 109.5 . . ?
H37H C37C H37I 109.5 . . ?
C42C C41C C34C 126.8(11) . . ?
C42C C41C C46C 120.0 . . ?
C46C C41C C34C 113.0(11) . . ?
C41C C42C H42C 120.0 . . ?
C41C C42C C43C 120.0 . . ?
C43C C42C H42C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C44C C43C C42C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C43C C44C C47C 117.7(15) . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C C47C 122.1(15) . . ?
C44C C45C H45C 120.0 . . ?
C44C C45C C46C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C41C C46C H46C 120.0 . . ?
C45C C46C C41C 120.0 . . ?
C45C C46C H46C 120.0 . . ?
O48C C47C C44C 116(2) . . ?
O49C C47C C44C 118(2) . . ?
O49C C47C O48C 126.0(15) . . ?
Mn3 O49C Mn4 106.8(7) 1_665 1_665 ?
C47C O49C Mn3 124.1(10) . 1_665 ?
C47C O49C Mn4 95.3(12) . 1_665 ?
N11A C1A H1AA 108.9 . . ?
N11A C1A H1AB 108.9 . . ?
N31A C1A N11A 113.2(13) . . ?
N31A C1A H1AA 108.9 . . ?
N31A C1A H1AB 108.9 . . ?
H1AA C1A H1AB 107.8 . . ?
N11B C1B N31B 113.4(11) . . ?
N11B C1B H1BA 108.9 . . ?
N11B C1B H1BB 108.9 . . ?
N31B C1B H1BA 108.9 . . ?
N31B C1B H1BB 108.9 . . ?
H1BA C1B H1BB 107.7 . . ?
N11C C1C N31C 107.7(15) . . ?
N11C C1C H1CA 110.2 . . ?
N11C C1C H1CB 110.2 . . ?
N31C C1C H1CA 110.2 . . ?
N31C C1C H1CB 110.2 . . ?
H1CA C1C H1CB 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N12A C13A C14A -157.6(9) 1_565 . . . ?
Mn1 N12A C13A C16A 25.1(18) 1_565 . . . ?
Mn1 N32A C33A C34A 165.9(6) 1_565 . . . ?
Mn1 N32A C33A C36A -3.7(16) 1_565 . . . ?
Mn4 N12C C13C C14C 163.6(8) 1_565 . . . ?
Mn4 N12C C13C C16C -19.3(15) 1_565 . . . ?
Mn4 N32C C33C C34C -164.0(7) 1_565 . . . ?
Mn4 N32C C33C C36C 13.6(17) 1_565 . . . ?
N11A N12A C13A C14A -1.6(15) . . . . ?
N11A N12A C13A C16A -178.9(12) . . . . ?
N12A N11A C15A C14A -3.2(14) . . . . ?
N12A N11A C15A C17A -170.0(16) . . . . ?
N12A N11A C1A N31A 76.4(14) . . . . ?
N12A C13A C14A C15A -0.4(15) . . . . ?
N12A C13A C14A C21A 179.2(13) . . . . ?
C13A C14A C15A N11A 2.2(15) . . . . ?
C13A C14A C15A C17A 167.9(16) . . . . ?
C13A C14A C21A C22A 46(2) . . . . ?
C13A C14A C21A C26A -141.3(16) . . . . ?
C14A C21A C22A C23A -177.9(17) . . . . ?
C14A C21A C26A C25A -178.8(17) . . . . ?
C15A N11A N12A Mn1 163.3(9) . . . 1_565 ?
C15A N11A N12A C13A 3.1(15) . . . . ?
C15A N11A C1A N31A -104.8(15) . . . . ?
C15A C14A C21A C22A -134.3(16) . . . . ?
C15A C14A C21A C26A 38(2) . . . . ?
C16A C13A C14A C15A 176.5(14) . . . . ?
C16A C13A C14A C21A -4(2) . . . . ?
C21A C14A C15A N11A -177.4(12) . . . . ?
C21A C14A C15A C17A -12(2) . . . . ?
C21A C22A C23A C24A -7(3) . . . . ?
C22A C21A C26A C25A -7(3) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C22A C23A C24A C27A 177.5(16) . . . . ?
C23A C24A C25A C26A 2(3) . . . . ?
C23A C24A C27A O28A -25(2) . . . . ?
C23A C24A C27A O29A 147.6(15) . . . . ?
C24A C25A C26A C21A 1(3) . . . . ?
C24A C27A O28A Mn2 140.9(12) . . . . ?
C24A C27A O29A Mn1 -163.7(9) . . . . ?
C25A C24A C27A O28A 151.0(19) . . . . ?
C25A C24A C27A O29A -36(2) . . . . ?
C26A C21A C22A C23A 10(3) . . . . ?
C27A C24A C25A C26A -174.1(18) . . . . ?
O28A C27A O29A Mn1 9(2) . . . . ?
O29A C27A O28A Mn2 -31(3) . . . . ?
N31A N32A C33A C34A -1.7(12) . . . . ?
N31A N32A C33A C36A -171.2(12) . . . . ?
N32A N31A C35A C34A -3.8(13) . . . . ?
N32A N31A C35A C37A -173.5(12) . . . . ?
N32A N31A C1A N11A -64.5(14) . . . . ?
N32A C33A C34A C35A -0.7(13) . . . . ?
N32A C33A C34A C41A -175.6(9) . . . . ?
C33A C34A C35A N31A 2.8(14) . . . . ?
C33A C34A C35A C37A 172.8(12) . . . . ?
C33A C34A C41A C42A -132.1(12) . . . . ?
C33A C34A C41A C46A 53.9(16) . . . . ?
C34A C41A C42A C43A 173.5(12) . . . . ?
C34A C41A C46A C45A -177.4(11) . . . . ?
C35A N31A N32A Mn1 -164.9(7) . . . 1_565 ?
C35A N31A N32A C33A 3.3(12) . . . . ?
C35A N31A C1A N11A 95.0(18) . . . . ?
C35A C34A C41A C42A 54.5(18) . . . . ?
C35A C34A C41A C46A -119.5(18) . . . . ?
C36A C33A C34A C35A 167.5(15) . . . . ?
C36A C33A C34A C41A -8(2) . . . . ?
C41A C34A C35A N31A 176.6(12) . . . . ?
C41A C34A C35A C37A -13(2) . . . . ?
C41A C42A C43A C44A 9(2) . . . . ?
C42A C41A C46A C45A 9(2) . . . . ?
C42A C43A C44A C45A -3(2) . . . . ?
C42A C43A C44A C47A 179.7(11) . . . . ?
C43A C44A C45A C46A 0(2) . . . . ?
C43A C44A C47A O48A -13.7(17) . . . . ?
C43A C44A C47A O49A 168.6(11) . . . . ?
C44A C45A C46A C41A -3(2) . . . . ?
C44A C47A O48A Mn1 -170.8(10) . . . 1_665 ?
C44A C47A O49A Mn1 170.5(7) . . . 1_665 ?
C44A C47A O49A Mn2 -74.8(13) . . . 1_665 ?
C45A C44A C47A O48A 169.2(12) . . . . ?
C45A C44A C47A O49A -8.5(15) . . . . ?
C46A C41A C42A C43A -12.1(19) . . . . ?
C47A C44A C45A C46A 176.9(11) . . . . ?
O48A C47A O49A Mn1 -7.2(12) . . . 1_665 ?
O48A C47A O49A Mn2 107.6(13) . . . 1_665 ?
O49A C47A O48A Mn1 6.6(11) . . . 1_665 ?
N11B N12B C13B C14B 0.0 . . . . ?
N11B N12B C13B C16B 176.8(16) . . . . ?
N12B N11B C15B C14B 0.0 . . . . ?
N12B N11B C15B C17B -174.5(14) . . . . ?
N12B N11B C1B N31B -147.2(14) . . . . ?
N12B C13B C14B C15B 0.0 . . . . ?
N12B C13B C14B C21B -178.8(10) . . . . ?
C13B C14B C15B N11B 0.0 . . . . ?
C13B C14B C15B C17B 173.3(16) . . . . ?
C13B C14B C21B C22B 87.6(10) . . . . ?
C13B C14B C21B C26B -91.3(10) . . . . ?
C14B C21B C22B C23B -178.9(11) . . . . ?
C14B C21B C26B C25B 178.9(11) . . . . ?
C15B N11B N12B C13B 0.0 . . . . ?
C15B N11B C1B N31B 58(2) . . . . ?
C15B C14B C21B C22B -91.0(10) . . . . ?
C15B C14B C21B C26B 90.1(10) . . . . ?
C16B C13B C14B C15B -176.2(19) . . . . ?
C16B C13B C14B C21B 5(2) . . . . ?
C21B C14B C15B N11B 178.8(10) . . . . ?
C21B C14B C15B C17B -7.9(18) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C23B C24B C27B -175.8(10) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C24B C27B O28B -15.3(13) . . . . ?
C23B C24B C27B O29B 160.7(12) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C27B O28B Mn2 170.0(9) . . . . ?
C24B C27B O29B Mn1 175.3(6) . . . . ?
C25B C24B C27B O28B 168.9(9) . . . . ?
C25B C24B C27B O29B -15.2(17) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C27B C24B C25B C26B 175.9(10) . . . . ?
O28B C27B O29B Mn1 -10(2) . . . . ?
O29B C27B O28B Mn2 -5(3) . . . . ?
N31B N32B C33B C34B 0.0 . . . . ?
N31B N32B C33B C36B 174.5(17) . . . . ?
N32B N31B C35B C34B 0.0 . . . . ?
N32B N31B C35B C37B -167.1(16) . . . . ?
N32B N31B C1B N11B -117.4(16) . . . . ?
N32B C33B C34B C35B 0.0 . . . . ?
N32B C33B C34B C41B 174.3(14) . . . . ?
C33B C34B C35B N31B 0.0 . . . . ?
C33B C34B C35B C37B 166.9(15) . . . . ?
C33B C34B C41B C42B -57(3) . . . . ?
C33B C34B C41B C46B 124.1(19) . . . . ?
C34B C41B C42B C43B -173(2) . . . . ?
C34B C41B C46B C45B 177(2) . . . . ?
C35B N31B N32B C33B 0.0 . . . . ?
C35B N31B C1B N11B 61(2) . . . . ?
C35B C34B C41B C42B 116(3) . . . . ?
C35B C34B C41B C46B -63(3) . . . . ?
C36B C33B C34B C35B -173(2) . . . . ?
C36B C33B C34B C41B 2(2) . . . . ?
C41B C34B C35B N31B -173.1(16) . . . . ?
C41B C34B C35B C37B -6(2) . . . . ?
C41B C42B C43B C44B -6(4) . . . . ?
C42B C41B C46B C45B -3(4) . . . . ?
C42B C43B C44B C45B 3(3) . . . . ?
C42B C43B C44B C47B 175.2(18) . . . . ?
C43B C44B C45B C46B -1(4) . . . . ?
C43B C44B C47B O48B 163.7(18) . . . . ?
C43B C44B C47B O49B -13(3) . . . . ?
C44B C45B C46B C41B 0(4) . . . . ?
C44B C47B O48B Mn3 131.5(18) . . . . ?
C44B C47B O49B Mn4 -152.2(14) . . . . ?
C45B C44B C47B O48B -24(3) . . . . ?
C45B C44B C47B O49B 160(2) . . . . ?
C46B C41B C42B C43B 6(4) . . . . ?
C47B C44B C45B C46B -172(2) . . . . ?
O48B C47B O49B Mn4 32(3) . . . . ?
O49B C47B O48B Mn3 -53(3) . . . . ?
N11C N12C C13C C14C 0.0 . . . . ?
N11C N12C C13C C16C 177.1(15) . . . . ?
N12C N11C C15C C14C 0.0 . . . . ?
N12C N11C C15C C17C 170.2(14) . . . . ?
N12C N11C C1C N31C -65.5(12) . . . . ?
N12C C13C C14C C15C 0.0 . . . . ?
N12C C13C C14C C21C -176.4(12) . . . . ?
C13C C14C C15C N11C 0.0 . . . . ?
C13C C14C C15C C17C -167.8(17) . . . . ?
C13C C14C C21C C22C -50.0(18) . . . . ?
C13C C14C C21C C26C 137.4(15) . . . . ?
C14C C21C C22C C23C 175.1(14) . . . . ?
C14C C21C C26C C25C 177.6(17) . . . . ?
C15C N11C N12C Mn4 -165.3(8) . . . 1_565 ?
C15C N11C N12C C13C 0.0 . . . . ?
C15C N11C C1C N31C 108.7(14) . . . . ?
C15C C14C C21C C22C 134.1(12) . . . . ?
C15C C14C C21C C26C -38(2) . . . . ?
C16C C13C C14C C15C -176.8(16) . . . . ?
C16C C13C C14C C21C 6.7(18) . . . . ?
C21C C14C C15C N11C 176.6(11) . . . . ?
C21C C14C C15C C17C 8.7(19) . . . . ?
C21C C22C C23C C24C 15(3) . . . . ?
C22C C21C C26C C25C 5(2) . . . . ?
C22C C23C C24C C25C -10(3) . . . . ?
C22C C23C C24C C27C -179.0(19) . . . . ?
C23C C24C C25C C26C 3(3) . . . . ?
C23C C24C C27C O28C 1(3) . . . . ?
C23C C24C C27C O29C -166.1(19) . . . . ?
C24C C25C C26C C21C 0(3) . . . . ?
C24C C27C O28C Mn3 -168.4(16) . . . . ?
C24C C27C O29C Mn4 158.2(14) . . . . ?
C25C C24C C27C O28C -168(2) . . . . ?
C25C C24C C27C O29C 25(3) . . . . ?
C26C C21C C22C C23C -11(2) . . . . ?
C27C C24C C25C C26C 172.6(19) . . . . ?
O28C C27C O29C Mn4 -8(3) . . . . ?
O29C C27C O28C Mn3 -1(4) . . . . ?
N31C N32C C33C C34C 0.0 . . . . ?
N31C N32C C33C C36C 177.6(17) . . . . ?
N32C N31C C35C C34C 0.0 . . . . ?
N32C N31C C35C C37C 169.8(13) . . . . ?
N32C N31C C1C N11C 66.7(12) . . . . ?
N32C C33C C34C C35C 0.0 . . . . ?
N32C C33C C34C C41C -179.7(15) . . . . ?
C33C C34C C35C N31C 0.0 . . . . ?
C33C C34C C35C C37C -167.1(17) . . . . ?
C33C C34C C41C C42C 110.2(12) . . . . ?
C33C C34C C41C C46C -65.1(13) . . . . ?
C34C C41C C42C C43C -175.0(12) . . . . ?
C34C C41C C46C C45C 175.6(10) . . . . ?
C35C N31C N32C Mn4 164.5(7) . . . 1_565 ?
C35C N31C N32C C33C 0.0 . . . . ?
C35C N31C C1C N11C -104.0(13) . . . . ?
C35C C34C C41C C42C -69.5(12) . . . . ?
C35C C34C C41C C46C 115.2(9) . . . . ?
C36C C33C C34C C35C -177.7(16) . . . . ?
C36C C33C C34C C41C 2.6(18) . . . . ?
C41C C34C C35C N31C 179.7(13) . . . . ?
C41C C34C C35C C37C 12.7(18) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C42C C41C C46C C45C 0.0 . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C42C C43C C44C C47C 175.2(13) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C43C C44C C47C O48C 26.0(17) . . . . ?
C43C C44C C47C O49C -163.0(12) . . . . ?
C44C C45C C46C C41C 0.0 . . . . ?
C44C C47C O49C Mn3 74.1(18) . . . 1_665 ?
C44C C47C O49C Mn4 -171.4(12) . . . 1_665 ?
C45C C44C C47C O48C -158.9(10) . . . . ?
C45C C44C C47C O49C 12(2) . . . . ?
C46C C41C C42C C43C 0.0 . . . . ?
C47C C44C C45C C46C -175.0(13) . . . . ?
O48C C47C O49C Mn3 -115.9(17) . . . 1_665 ?
O48C C47C O49C Mn4 -1.4(19) . . . 1_665 ?
C1A N11A N12A Mn1 -17.7(15) . . . 1_565 ?
C1A N11A N12A C13A -177.9(11) . . . . ?
C1A N11A C15A C14A 177.9(12) . . . . ?
C1A N11A C15A C17A 11(2) . . . . ?
C1A N31A N32A Mn1 -0.4(13) . . . 1_565 ?
C1A N31A N32A C33A 167.8(10) . . . . ?
C1A N31A C35A C34A -165.2(13) . . . . ?
C1A N31A C35A C37A 25(2) . . . . ?
C1B N11B N12B C13B -160.0(15) . . . . ?
C1B N11B C15B C14B 156.5(15) . . . . ?
C1B N11B C15B C17B -18.0(18) . . . . ?
C1B N31B N32B C33B 178.5(13) . . . . ?
C1B N31B C35B C34B -178.5(14) . . . . ?
C1B N31B C35B C37B 14.5(18) . . . . ?
C1C N11C N12C Mn4 10.1(12) . . . 1_565 ?
C1C N11C N12C C13C 175.4(12) . . . . ?
C1C N11C C15C C14C -174.7(15) . . . . ?
C1C N11C C15C C17C -4.5(18) . . . . ?
C1C N31C N32C Mn4 -8.2(11) . . . 1_565 ?
C1C N31C N32C C33C -172.7(10) . . . . ?
C1C N31C C35C C34C 171.5(12) . . . . ?
C1C N31C C35C C37C -18.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 328 electrons were 
found in a volume of 1268Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2.5[C5H12], 1[CuCl] per Asymmetric Unit 
which account for 302 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.500 0.000 945.9 222.6 '5 C5H12'
2 0.000 0.000 0.500 321.7 104.7 '2 CuCl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# end Validation Reply Form
_vrf_PLAT026_test                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 27% Check
RESPONSE: The sample is a post-synthetically metalated single crystal 
that has been washed with pentane and then activated at 100 degC for 2 hours.
The crystals were extremely weakly diffracting, even using synchrotron 
radiation and thus the data was truncated to theta = 22.5.  The was 
almost no diffraction.
;
# start Validation Reply Form
_vrf_PLAT027_test                
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      22.50 Degree
RESPONSE: The sample is a post-synthetically metalated single crystal 
that has been washed with pentane and then activated at 100 degC for 2 hours.
The crystals were extremely weakly diffracting, even using synchrotron 
radiation and thus the data was truncated to theta = 22.5.  The was 
almost no diffraction.
;
_vrf_PLAT029_test                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.907 Why?  
RESPONSE: The crystals were extremely weakly diffracting, even using synchrotron 
radiation and thus the data was truncated to theta = 22.5.  The was 
almost no diffraction.
;
_vrf_PLAT058_test                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_test                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT084_test                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: The crystals were extremely weakly diffracting, even using synchrotron 
radiation and thus the data was truncated to theta = 22.5.  The was 
almost no diffraction.
;
_vrf_PLAT316_test                
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C1A Check 
RESPONSE: The anti conformation of the bis-pyrazole groups coupled
with the AFIX 56 restraint on the pyrazole rings has distorted the 
structure such that the bond angles are more sp2 like.  This is an
sp3 centre and the hydrogen atoms are correct. DFIX restraints on the 
bond length were also used.
;
####################################################################### 
# 
# 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_cucl_tol_(good)
_database_code_depnum_ccdc_archive 'CCDC 2100594'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Cl Cu Mn3 N12 O12, 2(C7 H8)'
_chemical_formula_sum            'C89 H82 Cl Cu Mn3 N12 O12'
_chemical_formula_weight         1775.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H30N4O4Mn3Cu1
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'
Cu Cu 0.3201 1.2651 '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           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                   12.3865(6)
_cell_length_b                   33.158(2)
_cell_length_c                   13.0706(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.014(4)
_cell_angle_gamma                90
_cell_volume                     5355.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.7000
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_av_unetI/netI     0.2280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63186
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.383
_diffrn_reflns_theta_min         3.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  89.00   1.00  110.00    --   18.87  77.00 120.00  100
  2  ω    -50.00  40.00   1.00  110.00    --   18.87 -57.00 -30.00   90
  3  ω    -11.00  89.00   1.00  110.00    --   18.87  77.00   0.00  100
  4  ω     35.00  95.00   1.00  110.00    --   18.87 178.00-120.00   60
  5  ω    -25.00  22.00   1.00  110.00    --  -19.50 -99.00-120.00   47
  6  ω    -41.00  49.00   1.00  110.00    --  -19.50  57.00 -90.00   90
  7  ω    -45.00  53.00   1.00  110.00    --  -19.50  37.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155487000
_diffrn_orient_matrix_UB_12      0.0201698000
_diffrn_orient_matrix_UB_13      -0.0116153000
_diffrn_orient_matrix_UB_21      -0.0056496000
_diffrn_orient_matrix_UB_22      -0.0049069000
_diffrn_orient_matrix_UB_23      -0.0529360000
_diffrn_orient_matrix_UB_31      -0.0549504000
_diffrn_orient_matrix_UB_32      -0.0051840000
_diffrn_orient_matrix_UB_33      0.0047736000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6039
_reflns_number_total             13398
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         13398
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.017
_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)+(0.1351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.3044
_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 distances
 C81-C87
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C51 \\sim N61 \\sim N62 \\sim C63 \\sim C64 \\sim C65: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C51) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C81, C82, C83, C84, C85, C86, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, N61, N62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B)
5.b Me refined with riding coordinates:
 C87(H87A,H87B,H87C)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_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 0.19985(6) 0.06995(3) 0.60275(6) 0.0162(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5973(3) -0.250000 1.1235(2) 0.0580(9) Uani 1 2 d S T P . .
C1 C 0.2834(4) 0.15073(18) 0.7334(4) 0.0199(13) Uani 1 1 d . . . . .
H1A H 0.304680 0.176562 0.767006 0.024 Uiso 1 1 calc R U . . .
H1B H 0.226114 0.156499 0.678679 0.024 Uiso 1 1 calc R U . . .
Mn2 Mn 0.000000 0.000000 0.500000 0.0167(3) Uani 1 2 d S . P . .
Cu3 Cu 0.57499(12) -0.250000 0.95478(11) 0.0536(4) Uani 1 2 d S T P . .
N11 N 0.2414(4) 0.12408(14) 0.8075(3) 0.0173(10) Uani 1 1 d . . . . .
N12 N 0.2094(4) 0.08627(15) 0.7777(3) 0.0190(11) Uani 1 1 d . . . . .
C13 C 0.1780(5) 0.06834(18) 0.8620(4) 0.0215(13) Uani 1 1 d . . . . .
C14 C 0.1932(5) 0.09400(18) 0.9474(4) 0.0209(13) Uani 1 1 d . . . . .
C15 C 0.2315(5) 0.1301(2) 0.9080(4) 0.0267(15) Uani 1 1 d . . . . .
C16 C 0.1395(6) 0.0262(2) 0.8580(5) 0.0403(19) Uani 1 1 d . . . . .
H16A H 0.061469 0.025821 0.839229 0.060 Uiso 1 1 calc R U . . .
H16B H 0.153825 0.013656 0.925455 0.060 Uiso 1 1 calc R U . . .
H16C H 0.177431 0.011269 0.806786 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2464(7) 0.1718(2) 0.9553(5) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.320361 0.174423 0.986546 0.075 Uiso 1 1 calc R U . . .
H17B H 0.194773 0.175542 1.008012 0.075 Uiso 1 1 calc R U . . .
H17C H 0.233782 0.192357 0.901919 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1771(5) 0.08600(19) 1.0559(4) 0.0225(14) Uani 1 1 d . . . . .
C22 C 0.0938(5) 0.0630(2) 1.0876(4) 0.0282(16) Uani 1 1 d . . . . .
H22 H 0.041050 0.052952 1.037849 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0844(5) 0.05403(19) 1.1891(4) 0.0266(15) Uani 1 1 d . . . . .
H23 H 0.026395 0.037552 1.208323 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1592(5) 0.0689(2) 1.2641(4) 0.0240(14) Uani 1 1 d . . . . .
C25 C 0.2424(6) 0.0931(3) 1.2335(5) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.293093 0.104363 1.283485 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2521(5) 0.1010(2) 1.1303(5) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.310828 0.116868 1.110256 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1489(5) 0.0588(2) 1.3747(5) 0.0256(15) Uani 1 1 d . . . . .
O28 O 0.0899(4) 0.02968(15) 1.3923(3) 0.0393(12) Uani 1 1 d . . . . .
O29 O 0.2018(3) 0.07927(16) 1.4415(3) 0.0359(13) Uani 1 1 d . . . . .
N31 N 0.3776(4) 0.13308(15) 0.6875(3) 0.0181(11) Uani 1 1 d . . . . .
N32 N 0.3572(4) 0.10353(16) 0.6148(3) 0.0215(11) Uani 1 1 d . . . . .
C33 C 0.4535(4) 0.08990(18) 0.5927(4) 0.0192(13) Uani 1 1 d . . . . .
C34 C 0.5367(4) 0.11053(18) 0.6495(4) 0.0185(13) Uani 1 1 d . . . . .
C35 C 0.4852(4) 0.13692(18) 0.7100(4) 0.0219(13) Uani 1 1 d . . . . .
C36 C 0.4633(5) 0.0564(2) 0.5147(5) 0.0318(16) Uani 1 1 d . . . . .
H36A H 0.457845 0.030200 0.548617 0.048 Uiso 1 1 calc R U . . .
H36B H 0.533412 0.058440 0.484668 0.048 Uiso 1 1 calc R U . . .
H36C H 0.404973 0.058960 0.460437 0.048 Uiso 1 1 calc R U . . .
C37 C 0.5322(5) 0.1652(2) 0.7905(6) 0.048(2) Uani 1 1 d . . . . .
H37A H 0.559999 0.189247 0.757621 0.073 Uiso 1 1 calc R U . . .
H37B H 0.591456 0.151733 0.830771 0.073 Uiso 1 1 calc R U . . .
H37C H 0.476014 0.173044 0.835704 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6545(4) 0.10540(19) 0.6459(4) 0.0209(13) Uani 1 1 d . . . . .
C42 C 0.7228(4) 0.13817(19) 0.6345(5) 0.0256(14) Uani 1 1 d . . . . .
H42 H 0.693520 0.164652 0.631882 0.031 Uiso 1 1 calc R U . . .
C43 C 0.8342(5) 0.1327(2) 0.6267(5) 0.0272(15) Uani 1 1 d . . . . .
H43 H 0.879774 0.155416 0.618677 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8773(4) 0.09458(19) 0.6308(4) 0.0207(13) Uani 1 1 d . . . . .
C45 C 0.8112(4) 0.06156(19) 0.6452(4) 0.0232(14) Uani 1 1 d . . . . .
H45 H 0.841771 0.035297 0.650132 0.028 Uiso 1 1 calc R U . . .
C46 C 0.7013(5) 0.0666(2) 0.6525(4) 0.0248(14) Uani 1 1 d . . . . .
H46 H 0.656858 0.043746 0.662008 0.030 Uiso 1 1 calc R U . . .
C47 C 0.9939(5) 0.0883(2) 0.6159(4) 0.0219(14) Uani 1 1 d . . . . .
O48 O 1.0567(3) 0.11768(13) 0.6112(3) 0.0264(10) Uani 1 1 d . . . . .
O49 O 1.0288(3) 0.05209(14) 0.6094(3) 0.0218(10) Uani 1 1 d . . . . .
C51 C 0.6588(12) -0.250000 0.7306(10) 0.071(4) Uani 1 2 d S TU P . .
H51A H 0.677024 -0.250000 0.658059 0.085 Uiso 1 2 calc R U P . .
H51B H 0.727075 -0.250000 0.774756 0.085 Uiso 1 2 calc R U P . .
N61 N 0.5927(6) -0.21302(19) 0.7523(5) 0.0523(18) Uani 1 1 d . U . . .
N62 N 0.5614(5) -0.20777(18) 0.8466(4) 0.0416(15) Uani 1 1 d . U . . .
C63 C 0.4992(6) -0.1743(3) 0.8415(5) 0.048(2) Uani 1 1 d . U . . .
C64 C 0.4900(5) -0.15844(19) 0.7450(5) 0.0296(14) Uani 1 1 d . U . . .
C65 C 0.5476(7) -0.1829(2) 0.6871(6) 0.050(2) Uani 1 1 d . U . . .
C66 C 0.4549(9) -0.1557(3) 0.9368(7) 0.079(3) Uani 1 1 d . . . . .
H66A H 0.375670 -0.157303 0.931219 0.119 Uiso 1 1 calc R U . . .
H66B H 0.477284 -0.127435 0.942666 0.119 Uiso 1 1 calc R U . . .
H66C H 0.483178 -0.170553 0.997783 0.119 Uiso 1 1 calc R U . . .
C67 C 0.5655(9) -0.1825(3) 0.5729(7) 0.087(4) Uani 1 1 d . . . . .
H67A H 0.499414 -0.173236 0.534340 0.131 Uiso 1 1 calc R U . . .
H67B H 0.583230 -0.209787 0.550632 0.131 Uiso 1 1 calc R U . . .
H67C H 0.625274 -0.164219 0.560340 0.131 Uiso 1 1 calc R U . . .
C71 C 0.4244(5) -0.12252(19) 0.7105(5) 0.0313(16) Uani 1 1 d . . . . .
C72 C 0.4474(5) -0.0849(2) 0.7518(5) 0.0324(16) Uani 1 1 d . . . . .
H72 H 0.505886 -0.081611 0.802138 0.039 Uiso 1 1 calc R U . . .
C73 C 0.3854(5) -0.0520(2) 0.7199(5) 0.0297(16) Uani 1 1 d . . . . .
H73 H 0.403561 -0.026046 0.746339 0.036 Uiso 1 1 calc R U . . .
C74 C 0.2979(5) -0.05638(19) 0.6505(5) 0.0241(14) Uani 1 1 d . . . . .
C75 C 0.2739(5) -0.0948(2) 0.6126(5) 0.0339(17) Uani 1 1 d . . . . .
H75 H 0.212104 -0.098363 0.566243 0.041 Uiso 1 1 calc R U . . .
C76 C 0.3365(5) -0.1275(2) 0.6398(5) 0.0325(16) Uani 1 1 d . . . . .
H76 H 0.320144 -0.153223 0.610860 0.039 Uiso 1 1 calc R U . . .
C77 C 0.2293(5) -0.0207(2) 0.6155(4) 0.0245(14) Uani 1 1 d . . . . .
O78 O 0.2675(3) 0.01352(13) 0.6329(3) 0.0246(10) Uani 1 1 d . . . . .
O79 O 0.1381(3) -0.02861(14) 0.5709(3) 0.0358(12) Uani 1 1 d . . . . .
C81 C 0.8846(11) 0.1311(5) 0.0959(10) 0.114(4) Uani 1 1 d D U . . .
C82 C 0.8108(9) 0.1002(4) 0.1088(8) 0.087(3) Uani 1 1 d . U . . .
H82 H 0.786716 0.095191 0.175013 0.105 Uiso 1 1 calc R U . . .
C83 C 0.7738(9) 0.0779(4) 0.0308(10) 0.095(3) Uani 1 1 d . U . . .
H83 H 0.724340 0.056740 0.042306 0.114 Uiso 1 1 calc R U . . .
C84 C 0.8024(12) 0.0839(6) -0.0600(12) 0.131(5) Uani 1 1 d . U . . .
H84 H 0.771379 0.066766 -0.112408 0.158 Uiso 1 1 calc R U . . .
C85 C 0.8671(13) 0.1100(6) -0.0862(10) 0.144(6) Uani 1 1 d . U . . .
H85 H 0.884864 0.112490 -0.155454 0.172 Uiso 1 1 calc R U . . .
C86 C 0.9161(11) 0.1376(5) -0.0039(12) 0.131(5) Uani 1 1 d . U . . .
H86 H 0.965788 0.158226 -0.018721 0.158 Uiso 1 1 calc R U . . .
C87 C 0.9411(17) 0.1534(6) 0.1833(16) 0.243(10) Uani 1 1 d D U . . .
H87A H 0.910037 0.145629 0.247408 0.364 Uiso 1 1 calc R U . . .
H87B H 1.018344 0.146668 0.187504 0.364 Uiso 1 1 calc R U . . .
H87C H 0.932017 0.182462 0.172523 0.364 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N12 2.345(4) . ?
Mn1 O29 2.132(4) 1_554 ?
Mn1 N32 2.240(5) . ?
Mn1 C47 2.639(6) 1_455 ?
Mn1 O48 2.385(4) 1_455 ?
Mn1 O49 2.207(4) 1_455 ?
Mn1 O78 2.076(4) . ?
Cl1 Cu3 2.203(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.435(7) . ?
C1 N31 1.471(7) . ?
Mn2 O28 2.100(4) 3_557 ?
Mn2 O28 2.100(4) 1_554 ?
Mn2 O49 2.254(4) 3_656 ?
Mn2 O49 2.254(4) 1_455 ?
Mn2 O79 2.113(4) . ?
Mn2 O79 2.113(4) 3_556 ?
Cu3 N62 1.989(6) . ?
Cu3 N62 1.989(6) 4 ?
N11 N12 1.363(6) . ?
N11 C15 1.344(7) . ?
N12 C13 1.333(7) . ?
C13 C14 1.406(8) . ?
C13 C16 1.475(8) . ?
C14 C15 1.400(8) . ?
C14 C21 1.469(7) . ?
C15 C17 1.520(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.370(8) . ?
C21 C26 1.389(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(8) . ?
C24 C25 1.386(9) . ?
C24 C27 1.499(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9500 . ?
C27 O28 1.242(7) . ?
C27 O29 1.254(7) . ?
N31 N32 1.376(6) . ?
N31 C35 1.351(7) . ?
N32 C33 1.326(7) . ?
C33 C34 1.404(8) . ?
C33 C36 1.518(8) . ?
C34 C35 1.367(8) . ?
C34 C41 1.473(7) . ?
C35 C37 1.496(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.392(8) . ?
C41 C46 1.411(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(8) . ?
C44 C45 1.388(8) . ?
C44 C47 1.486(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C46 H46 0.9500 . ?
C47 O48 1.252(7) . ?
C47 O49 1.280(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N61 1.512(11) . ?
C51 N61 1.512(11) 4 ?
N61 N62 1.329(8) . ?
N61 C65 1.403(9) . ?
N62 C63 1.351(9) . ?
C63 C64 1.364(9) . ?
C63 C66 1.525(11) . ?
C64 C65 1.347(9) . ?
C64 C71 1.494(9) . ?
C65 C67 1.524(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.381(9) . ?
C71 C76 1.387(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.370(8) . ?
C74 C75 1.391(9) . ?
C74 C77 1.509(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.366(9) . ?
C76 H76 0.9500 . ?
C77 O78 1.245(7) . ?
C77 O79 1.261(7) . ?
C81 C82 1.390(17) . ?
C81 C86 1.404(18) . ?
C81 C87 1.493(14) . ?
C82 H82 0.9500 . ?
C82 C83 1.317(15) . ?
C83 H83 0.9500 . ?
C83 C84 1.277(17) . ?
C84 H84 0.9500 . ?
C84 C85 1.24(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.51(2) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?

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
N12 Mn1 C47 82.30(17) . 1_455 ?
N12 Mn1 O48 77.78(15) . 1_455 ?
O29 Mn1 N12 158.03(19) 1_554 . ?
O29 Mn1 N32 85.84(17) 1_554 . ?
O29 Mn1 C47 96.26(17) 1_554 1_455 ?
O29 Mn1 O48 90.54(17) 1_554 1_455 ?
O29 Mn1 O49 98.91(15) 1_554 1_455 ?
N32 Mn1 N12 80.37(16) . . ?
N32 Mn1 C47 136.1(2) . 1_455 ?
N32 Mn1 O48 108.22(17) . 1_455 ?
O48 Mn1 C47 28.28(17) 1_455 1_455 ?
O49 Mn1 N12 90.38(15) 1_455 . ?
O49 Mn1 N32 164.39(17) 1_455 . ?
O49 Mn1 C47 28.89(17) 1_455 1_455 ?
O49 Mn1 O48 57.15(15) 1_455 1_455 ?
O78 Mn1 N12 91.78(16) . . ?
O78 Mn1 O29 106.60(18) . 1_554 ?
O78 Mn1 N32 95.57(18) . . ?
O78 Mn1 C47 125.02(19) . 1_455 ?
O78 Mn1 O48 151.72(16) . 1_455 ?
O78 Mn1 O49 97.27(16) . 1_455 ?
H1A C1 H1B 108.0 . . ?
N11 C1 H1A 109.3 . . ?
N11 C1 H1B 109.3 . . ?
N11 C1 N31 111.4(5) . . ?
N31 C1 H1A 109.3 . . ?
N31 C1 H1B 109.3 . . ?
O28 Mn2 O28 180.0(2) 3_557 1_554 ?
O28 Mn2 O49 89.90(16) 1_554 1_455 ?
O28 Mn2 O49 90.10(16) 3_557 1_455 ?
O28 Mn2 O49 90.10(16) 1_554 3_656 ?
O28 Mn2 O49 89.90(16) 3_557 3_656 ?
O28 Mn2 O79 93.07(19) 3_557 3_556 ?
O28 Mn2 O79 93.07(19) 1_554 . ?
O28 Mn2 O79 86.93(19) 1_554 3_556 ?
O28 Mn2 O79 86.93(19) 3_557 . ?
O49 Mn2 O49 180.00(15) 1_455 3_656 ?
O79 Mn2 O49 91.23(16) 3_556 1_455 ?
O79 Mn2 O49 88.77(16) 3_556 3_656 ?
O79 Mn2 O49 91.23(16) . 3_656 ?
O79 Mn2 O49 88.77(16) . 1_455 ?
O79 Mn2 O79 180.0 3_556 . ?
N62 Cu3 Cl1 135.24(18) 4 . ?
N62 Cu3 Cl1 135.24(18) . . ?
N62 Cu3 N62 89.5(4) . 4 ?
N12 N11 C1 119.1(4) . . ?
C15 N11 C1 129.1(5) . . ?
C15 N11 N12 111.8(5) . . ?
N11 N12 Mn1 119.0(3) . . ?
C13 N12 Mn1 134.8(4) . . ?
C13 N12 N11 105.7(4) . . ?
N12 C13 C14 110.8(5) . . ?
N12 C13 C16 120.4(5) . . ?
C14 C13 C16 128.7(5) . . ?
C13 C14 C21 129.6(6) . . ?
C15 C14 C13 104.8(5) . . ?
C15 C14 C21 125.6(5) . . ?
N11 C15 C14 106.7(5) . . ?
N11 C15 C17 121.1(6) . . ?
C14 C15 C17 131.6(5) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 123.3(5) . . ?
C22 C21 C26 117.9(5) . . ?
C26 C21 C14 118.8(5) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(6) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 120.1(5) . . ?
C25 C24 C23 118.3(6) . . ?
C25 C24 C27 121.6(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.0(6) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O28 C27 C24 116.4(6) . . ?
O28 C27 O29 125.3(6) . . ?
O29 C27 C24 118.3(6) . . ?
C27 O28 Mn2 146.6(4) . 1_556 ?
C27 O29 Mn1 124.6(4) . 1_556 ?
N32 N31 C1 116.9(4) . . ?
C35 N31 C1 132.3(5) . . ?
C35 N31 N32 110.4(4) . . ?
N31 N32 Mn1 121.3(3) . . ?
C33 N32 Mn1 127.4(4) . . ?
C33 N32 N31 105.5(4) . . ?
N32 C33 C34 110.9(5) . . ?
N32 C33 C36 120.7(5) . . ?
C34 C33 C36 128.4(5) . . ?
C33 C34 C41 128.2(5) . . ?
C35 C34 C33 105.3(5) . . ?
C35 C34 C41 126.5(5) . . ?
N31 C35 C34 107.8(5) . . ?
N31 C35 C37 122.8(5) . . ?
C34 C35 C37 129.3(5) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 121.6(6) . . ?
C42 C41 C46 117.9(5) . . ?
C46 C41 C34 120.5(5) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(6) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 C47 120.2(6) . . ?
C45 C44 C47 119.6(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(6) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C44 C47 Mn1 173.6(5) . 1_655 ?
O48 C47 Mn1 64.5(3) . 1_655 ?
O48 C47 C44 120.7(6) . . ?
O48 C47 O49 120.9(5) . . ?
O49 C47 Mn1 56.5(3) . 1_655 ?
O49 C47 C44 118.5(6) . . ?
C47 O48 Mn1 87.2(4) . 1_655 ?
Mn1 O49 Mn2 106.87(16) 1_655 1_655 ?
C47 O49 Mn1 94.6(3) . 1_655 ?
C47 O49 Mn2 136.2(3) . 1_655 ?
H51A C51 H51B 108.4 . . ?
N61 C51 H51A 110.0 4 . ?
N61 C51 H51A 110.0 . . ?
N61 C51 H51B 110.0 . . ?
N61 C51 H51B 110.0 4 . ?
N61 C51 N61 108.3(11) 4 . ?
N62 N61 C51 118.5(7) . . ?
N62 N61 C65 109.9(6) . . ?
C65 N61 C51 131.3(7) . . ?
N61 N62 Cu3 123.4(5) . . ?
N61 N62 C63 105.3(6) . . ?
C63 N62 Cu3 129.3(5) . . ?
N62 C63 C64 111.8(7) . . ?
N62 C63 C66 121.9(7) . . ?
C64 C63 C66 126.1(7) . . ?
C63 C64 C71 126.4(6) . . ?
C65 C64 C63 105.9(6) . . ?
C65 C64 C71 127.6(6) . . ?
N61 C65 C67 121.5(7) . . ?
C64 C65 N61 106.9(7) . . ?
C64 C65 C67 131.5(7) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 120.6(6) . . ?
C72 C71 C76 119.9(6) . . ?
C76 C71 C64 119.4(6) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 119.9(6) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(6) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C75 118.1(6) . . ?
C73 C74 C77 121.4(6) . . ?
C75 C74 C77 120.5(5) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 C74 122.0(6) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 H76 120.5 . . ?
C75 C76 C71 119.0(6) . . ?
C75 C76 H76 120.5 . . ?
O78 C77 C74 117.4(6) . . ?
O78 C77 O79 126.1(6) . . ?
O79 C77 C74 116.4(6) . . ?
C77 O78 Mn1 130.1(4) . . ?
C77 O79 Mn2 141.3(4) . . ?
C82 C81 C87 123.2(16) . . ?
C86 C81 C82 116.9(13) . . ?
C86 C81 C87 119.4(17) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.1(12) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(15) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 116.9 . . ?
C85 C84 C83 126.2(18) . . ?
C85 C84 H84 116.9 . . ?
C84 C85 H85 121.3 . . ?
C84 C85 C86 117.4(15) . . ?
C86 C85 H85 121.3 . . ?
C81 C86 C85 116.6(14) . . ?
C81 C86 H86 121.7 . . ?
C85 C86 H86 121.7 . . ?
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 . . ?

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 N12 C13 C14 -173.3(4) . . . . ?
Mn1 N12 C13 C16 9.7(9) . . . . ?
Mn1 N32 C33 C34 -153.6(4) . . . . ?
Mn1 N32 C33 C36 26.7(8) . . . . ?
Mn1 C47 O49 Mn2 -120.3(5) 1_655 . . 1_655 ?
C1 N11 N12 Mn1 -9.1(6) . . . . ?
C1 N11 N12 C13 178.0(5) . . . . ?
C1 N11 C15 C14 -175.9(5) . . . . ?
C1 N11 C15 C17 11.7(10) . . . . ?
C1 N31 N32 Mn1 -19.2(6) . . . . ?
C1 N31 N32 C33 -174.2(5) . . . . ?
C1 N31 C35 C34 173.9(6) . . . . ?
C1 N31 C35 C37 -4.6(11) . . . . ?
Cu3 N62 C63 C64 -164.0(5) . . . . ?
Cu3 N62 C63 C66 20.9(12) . . . . ?
N11 C1 N31 N32 76.4(6) . . . . ?
N11 C1 N31 C35 -95.3(7) . . . . ?
N11 N12 C13 C14 -2.1(6) . . . . ?
N11 N12 C13 C16 -179.0(6) . . . . ?
N12 N11 C15 C14 1.5(7) . . . . ?
N12 N11 C15 C17 -170.9(6) . . . . ?
N12 C13 C14 C15 3.0(7) . . . . ?
N12 C13 C14 C21 -175.4(6) . . . . ?
C13 C14 C15 N11 -2.6(7) . . . . ?
C13 C14 C15 C17 168.7(7) . . . . ?
C13 C14 C21 C22 -38.0(10) . . . . ?
C13 C14 C21 C26 139.3(7) . . . . ?
C14 C21 C22 C23 176.0(6) . . . . ?
C14 C21 C26 C25 -177.8(7) . . . . ?
C15 N11 N12 Mn1 173.2(4) . . . . ?
C15 N11 N12 C13 0.3(6) . . . . ?
C15 C14 C21 C22 144.0(7) . . . . ?
C15 C14 C21 C26 -38.8(10) . . . . ?
C16 C13 C14 C15 179.6(7) . . . . ?
C16 C13 C14 C21 1.2(11) . . . . ?
C21 C14 C15 N11 175.9(6) . . . . ?
C21 C14 C15 C17 -12.9(11) . . . . ?
C21 C22 C23 C24 1.2(10) . . . . ?
C22 C21 C26 C25 -0.4(11) . . . . ?
C22 C23 C24 C25 0.4(10) . . . . ?
C22 C23 C24 C27 -179.6(6) . . . . ?
C23 C24 C25 C26 -2.0(12) . . . . ?
C23 C24 C27 O28 17.2(9) . . . . ?
C23 C24 C27 O29 -164.7(6) . . . . ?
C24 C25 C26 C21 2.1(12) . . . . ?
C24 C27 O28 Mn2 -161.0(6) . . . 1_556 ?
C24 C27 O29 Mn1 -179.7(4) . . . 1_556 ?
C25 C24 C27 O28 -162.8(7) . . . . ?
C25 C24 C27 O29 15.3(10) . . . . ?
C26 C21 C22 C23 -1.2(11) . . . . ?
C27 C24 C25 C26 178.0(7) . . . . ?
O28 C27 O29 Mn1 -1.8(9) . . . 1_556 ?
O29 C27 O28 Mn2 21.1(12) . . . 1_556 ?
N31 C1 N11 N12 -57.5(6) . . . . ?
N31 C1 N11 C15 119.7(6) . . . . ?
N31 N32 C33 C34 -0.6(7) . . . . ?
N31 N32 C33 C36 179.7(5) . . . . ?
N32 N31 C35 C34 1.8(7) . . . . ?
N32 N31 C35 C37 -176.7(6) . . . . ?
N32 C33 C34 C35 1.7(7) . . . . ?
N32 C33 C34 C41 -178.3(6) . . . . ?
C33 C34 C35 N31 -2.0(7) . . . . ?
C33 C34 C35 C37 176.3(7) . . . . ?
C33 C34 C41 C42 129.8(7) . . . . ?
C33 C34 C41 C46 -49.2(9) . . . . ?
C34 C41 C42 C43 -177.2(5) . . . . ?
C34 C41 C46 C45 177.5(5) . . . . ?
C35 N31 N32 Mn1 154.3(4) . . . . ?
C35 N31 N32 C33 -0.7(6) . . . . ?
C35 C34 C41 C42 -50.1(9) . . . . ?
C35 C34 C41 C46 130.8(7) . . . . ?
C36 C33 C34 C35 -178.6(6) . . . . ?
C36 C33 C34 C41 1.4(11) . . . . ?
C41 C34 C35 N31 177.9(6) . . . . ?
C41 C34 C35 C37 -3.7(11) . . . . ?
C41 C42 C43 C44 -0.3(9) . . . . ?
C42 C41 C46 C45 -1.6(9) . . . . ?
C42 C43 C44 C45 -1.7(9) . . . . ?
C42 C43 C44 C47 176.1(5) . . . . ?
C43 C44 C45 C46 2.0(9) . . . . ?
C43 C44 C47 O48 8.1(8) . . . . ?
C43 C44 C47 O49 -172.7(5) . . . . ?
C44 C45 C46 C41 -0.3(9) . . . . ?
C44 C47 O48 Mn1 175.8(5) . . . 1_655 ?
C44 C47 O49 Mn1 -175.5(4) . . . 1_655 ?
C44 C47 O49 Mn2 64.2(7) . . . 1_655 ?
C45 C44 C47 O48 -174.1(5) . . . . ?
C45 C44 C47 O49 5.1(8) . . . . ?
C46 C41 C42 C43 1.9(9) . . . . ?
C47 C44 C45 C46 -175.8(5) . . . . ?
O48 C47 O49 Mn1 3.7(6) . . . 1_655 ?
O48 C47 O49 Mn2 -116.7(5) . . . 1_655 ?
O49 C47 O48 Mn1 -3.4(5) . . . 1_655 ?
C51 N61 N62 Cu3 -10.6(11) . . . . ?
C51 N61 N62 C63 -176.3(8) . . . . ?
C51 N61 C65 C64 175.8(9) . . . . ?
C51 N61 C65 C67 -3.0(15) . . . . ?
N61 C51 N61 N62 60.2(11) 4 . . . ?
N61 C51 N61 C65 -113.6(10) 4 . . . ?
N61 N62 C63 C64 0.5(9) . . . . ?
N61 N62 C63 C66 -174.6(8) . . . . ?
N62 N61 C65 C64 1.6(9) . . . . ?
N62 N61 C65 C67 -177.2(8) . . . . ?
N62 C63 C64 C65 0.5(10) . . . . ?
N62 C63 C64 C71 177.5(6) . . . . ?
C63 C64 C65 N61 -1.2(9) . . . . ?
C63 C64 C65 C67 177.4(10) . . . . ?
C63 C64 C71 C72 62.7(10) . . . . ?
C63 C64 C71 C76 -114.4(8) . . . . ?
C64 C71 C72 C73 -179.4(6) . . . . ?
C64 C71 C76 C75 176.9(6) . . . . ?
C65 N61 N62 Cu3 164.4(5) . . . . ?
C65 N61 N62 C63 -1.3(9) . . . . ?
C65 C64 C71 C72 -120.9(9) . . . . ?
C65 C64 C71 C76 62.0(11) . . . . ?
C66 C63 C64 C65 175.4(9) . . . . ?
C66 C63 C64 C71 -7.6(13) . . . . ?
C71 C64 C65 N61 -178.2(7) . . . . ?
C71 C64 C65 C67 0.4(15) . . . . ?
C71 C72 C73 C74 2.7(10) . . . . ?
C72 C71 C76 C75 -0.2(11) . . . . ?
C72 C73 C74 C75 -0.5(10) . . . . ?
C72 C73 C74 C77 179.7(6) . . . . ?
C73 C74 C75 C76 -2.1(10) . . . . ?
C73 C74 C77 O78 15.7(9) . . . . ?
C73 C74 C77 O79 -164.3(6) . . . . ?
C74 C75 C76 C71 2.5(11) . . . . ?
C74 C77 O78 Mn1 -177.7(4) . . . . ?
C74 C77 O79 Mn2 -179.0(4) . . . . ?
C75 C74 C77 O78 -164.0(6) . . . . ?
C75 C74 C77 O79 15.9(9) . . . . ?
C76 C71 C72 C73 -2.3(11) . . . . ?
C77 C74 C75 C76 177.6(6) . . . . ?
O78 C77 O79 Mn2 1.0(11) . . . . ?
O79 C77 O78 Mn1 2.3(9) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C81 C86 C85 -1(2) . . . . ?
C82 C83 C84 C85 1(3) . . . . ?
C83 C84 C85 C86 0(3) . . . . ?
C84 C85 C86 C81 0(2) . . . . ?
C86 C81 C82 C83 1(2) . . . . ?
C87 C81 C82 C83 -170.9(14) . . . . ?
C87 C81 C86 C85 171.7(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 1794Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C7H8], 2[C7H8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.389 0.250 -0.860 684.1 0.0 '2 toluene'
2 -0.360 0.750 -0.182 684.1 0.0 '2 toluene'
3 0.500 0.000 0.000 212.8 50.2 '2 toluene'
4 0.500 0.500 0.000 212.8 50.2 '2 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.858
_vrf_PLAT213_cucl_tol_good       
;
PROBLEM: Atom C51             has ADP max/min Ratio .....        5.7 prolat
RESPONSE: ATom C51 is the methylene carbon in the ligand that
is part of the metalation site.  This site shows a small amount 
of disorder due to the flexibility of the link and the six-
membered chelate ring.
;
####################################################################### 
# 
# 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_test_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2100592'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Br Cu Mn3 N12 O12, 2(C6 H12)'
_chemical_formula_sum            'C87 H90 Br Cu Mn3 N12 O12'
_chemical_formula_weight         1803.97
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.335(3)
_cell_length_b                   33.732(7)
_cell_length_c                   13.089(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.23(3)
_cell_angle_gamma                90
_cell_volume                     5437.5(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    60121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.684
_cell_measurement_theta_min      1.207
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.655
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60121
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.684
_diffrn_reflns_theta_min         1.207
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.655
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3153
_reflns_number_total             13272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         13272
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.2891
_refine_ls_R_factor_gt           0.1624
_refine_ls_restrained_S_all      1.094
_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          0.4192
_refine_ls_wR_factor_ref         0.4936
_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 distances
 C33-C36
 1.45 with sigma of 0.02
 C35-C37
 1.45 with sigma of 0.02
 C84-C85
 1.54 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C81-C86
 -1.5 with sigma of 0.02
 C81-C82
 -1.5 with sigma of 0.02
 C91-C92
 1.54 with sigma of 0.02
 C83-C84
 -1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: C81(0.5) H81A(0.5) H81B(0.5) C82(0.5) H82A(0.5) H82B(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) C84(0.5) H84A(0.5) H84B(0.5) C85(0.5) H85A(0.5) H85B(0.5)
 C86(0.5) H86A(0.5) H86B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C91(H91A,H91B), C92(H92A,H92B),
  C93(H93A,H93B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_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 0.000000 0.500000 0.500000 0.1055(9) Uani 1 2 d S . P . .
C1 C 0.2852(10) 0.3545(3) -0.2604(8) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.311545 0.330147 -0.224587 0.121 Uiso 1 1 calc R U . . .
H1B H 0.227267 0.346599 -0.311779 0.121 Uiso 1 1 calc R U . . .
Mn2 Mn 0.20102(16) 0.43310(5) 0.60722(14) 0.1066(7) Uani 1 1 d . . . . .
Cu3 Cu 0.5863(2) 0.750000 0.92994(18) 0.1234(9) Uani 1 2 d S T P . .
Br4 Br 0.60544(19) 0.750000 1.10333(16) 0.1329(8) Uani 1 2 d S T P . .
N11 N 0.2395(8) 0.3810(3) -0.1865(8) 0.104(3) Uani 1 1 d . . . . .
N12 N 0.2203(8) 0.4195(3) -0.2155(9) 0.106(3) Uani 1 1 d . . . . .
C13 C 0.1961(9) 0.4369(4) -0.1310(10) 0.096(3) Uani 1 1 d . . . . .
C14 C 0.2044(10) 0.4117(4) -0.0508(10) 0.106(4) Uani 1 1 d . . . . .
C15 C 0.2309(9) 0.3762(4) -0.0818(8) 0.094(3) Uani 1 1 d . . . . .
C16 C 0.1726(11) 0.4811(4) -0.1306(10) 0.124(4) Uani 1 1 d . . . . .
H16A H 0.217043 0.494388 -0.180074 0.187 Uiso 1 1 calc R U . . .
H16B H 0.190079 0.491813 -0.062086 0.187 Uiso 1 1 calc R U . . .
H16C H 0.095576 0.485587 -0.149477 0.187 Uiso 1 1 calc R U . . .
C17 C 0.2414(9) 0.3350(3) -0.0430(9) 0.103(3) Uani 1 1 d . . . . .
H17A H 0.197480 0.331800 0.016605 0.155 Uiso 1 1 calc R U . . .
H17B H 0.317691 0.329449 -0.023044 0.155 Uiso 1 1 calc R U . . .
H17C H 0.215992 0.316439 -0.096772 0.155 Uiso 1 1 calc R U . . .
C21 C 0.1888(10) 0.4223(4) 0.0590(9) 0.101(3) Uani 1 1 d . . . . .
C22 C 0.2605(10) 0.4018(3) 0.1347(10) 0.105(3) Uani 1 1 d . . . . .
H22 H 0.315629 0.384430 0.113892 0.126 Uiso 1 1 calc R U . . .
C23 C 0.2463(8) 0.4085(4) 0.2369(11) 0.103(3) Uani 1 1 d . . . . .
H23 H 0.289063 0.393489 0.285690 0.123 Uiso 1 1 calc R U . . .
C24 C 0.1744(12) 0.4353(4) 0.2722(10) 0.113(4) Uani 1 1 d . . . . .
C25 C 0.1050(10) 0.4550(4) 0.1929(11) 0.113(4) Uani 1 1 d . . . . .
H25 H 0.050338 0.472939 0.212152 0.136 Uiso 1 1 calc R U . . .
C26 C 0.1179(12) 0.4481(4) 0.0946(11) 0.117(4) Uani 1 1 d . . . . .
H26 H 0.073612 0.462584 0.045961 0.141 Uiso 1 1 calc R U . . .
C27 C 0.1591(12) 0.4416(4) 0.3807(9) 0.109(4) Uani 1 1 d . . . . .
O28 O 0.2084(7) 0.4222(3) 0.4509(7) 0.119(3) Uani 1 1 d . . . . .
O29 O 0.1023(8) 0.4720(3) 0.4007(6) 0.124(3) Uani 1 1 d . . . . .
N31 N 0.3699(8) 0.3711(3) -0.3102(8) 0.096(3) Uani 1 1 d . . . . .
N32 N 0.3596(9) 0.3989(3) -0.3789(8) 0.116(3) Uani 1 1 d . . . . .
C33 C 0.4541(11) 0.4114(3) -0.4012(9) 0.104(3) Uani 1 1 d D . . . .
C34 C 0.5368(12) 0.3926(3) -0.3415(10) 0.109(4) Uani 1 1 d . . . . .
C35 C 0.4814(11) 0.3658(4) -0.2819(10) 0.116(4) Uani 1 1 d D . . . .
C36 C 0.4719(9) 0.4445(3) -0.4726(9) 0.112(4) Uani 1 1 d D . . . .
H36A H 0.415871 0.443917 -0.528692 0.168 Uiso 1 1 calc R U . . .
H36B H 0.543658 0.441868 -0.500351 0.168 Uiso 1 1 calc R U . . .
H36C H 0.467885 0.469762 -0.435832 0.168 Uiso 1 1 calc R U . . .
C37 C 0.5288(13) 0.3354(3) -0.2037(9) 0.139(5) Uani 1 1 d D . . . .
H37A H 0.479533 0.332510 -0.148001 0.209 Uiso 1 1 calc R U . . .
H37B H 0.599757 0.344646 -0.175892 0.209 Uiso 1 1 calc R U . . .
H37C H 0.537170 0.309763 -0.237520 0.209 Uiso 1 1 calc R U . . .
C41 C 0.6526(12) 0.3972(4) -0.3459(8) 0.104(3) Uani 1 1 d . . . . .
C42 C 0.6991(11) 0.4348(4) -0.3387(9) 0.105(3) Uani 1 1 d . . . . .
H42 H 0.655374 0.457416 -0.327318 0.126 Uiso 1 1 calc R U . . .
C43 C 0.8074(12) 0.4388(4) -0.3481(9) 0.108(4) Uani 1 1 d . . . . .
H43 H 0.835418 0.465046 -0.343537 0.130 Uiso 1 1 calc R U . . .
C44 C 0.8807(15) 0.4095(4) -0.3632(9) 0.130(5) Uani 1 1 d . . . . .
C45 C 0.8336(12) 0.3699(4) -0.3644(10) 0.122(4) Uani 1 1 d . . . . .
H45 H 0.879607 0.347605 -0.371053 0.146 Uiso 1 1 calc R U . . .
C46 C 0.7236(12) 0.3641(4) -0.3559(9) 0.108(4) Uani 1 1 d . . . . .
H46 H 0.695006 0.337946 -0.356847 0.130 Uiso 1 1 calc R U . . .
C47 C 1.0046(10) 0.4156(5) -0.3783(10) 0.100(4) Uani 1 1 d . . . . .
O48 O 1.0285(6) 0.4497(3) -0.3879(6) 0.107(2) Uani 1 1 d . . . . .
O49 O 1.0592(7) 0.3859(3) -0.3767(6) 0.109(2) Uani 1 1 d . . . . .
C51 C 0.6405(14) 0.750000 0.7026(10) 0.096(5) Uani 1 2 d S T P . .
H51A H 0.656920 0.749999 0.629428 0.115 Uiso 1 2 calc R U P . .
H51B H 0.711035 0.750000 0.742617 0.115 Uiso 1 2 calc R U P . .
N61 N 0.5897(10) 0.7144(3) 0.7219(9) 0.126(4) Uani 1 1 d . . . . .
N62 N 0.5684(9) 0.7053(3) 0.8236(7) 0.110(3) Uani 1 1 d . . . . .
C63 C 0.5052(11) 0.6723(4) 0.8225(10) 0.109(4) Uani 1 1 d . . . . .
C64 C 0.4898(11) 0.6600(4) 0.7267(11) 0.112(4) Uani 1 1 d . . . . .
C65 C 0.5396(12) 0.6864(4) 0.6612(11) 0.120(4) Uani 1 1 d . . . . .
C66 C 0.4704(11) 0.6558(4) 0.9226(11) 0.129(4) Uani 1 1 d . . . . .
H66A H 0.391050 0.653510 0.920164 0.194 Uiso 1 1 calc R U . . .
H66B H 0.494536 0.673549 0.978586 0.194 Uiso 1 1 calc R U . . .
H66C H 0.502847 0.629528 0.934111 0.194 Uiso 1 1 calc R U . . .
C67 C 0.5404(15) 0.6880(4) 0.5458(10) 0.163(6) Uani 1 1 d . . . . .
H67A H 0.531953 0.715578 0.522919 0.245 Uiso 1 1 calc R U . . .
H67B H 0.480298 0.672078 0.515751 0.245 Uiso 1 1 calc R U . . .
H67C H 0.609385 0.677497 0.523924 0.245 Uiso 1 1 calc R U . . .
C71 C 0.4254(11) 0.6241(4) 0.6925(10) 0.109(4) Uani 1 1 d . . . . .
C72 C 0.4512(10) 0.5883(4) 0.7286(10) 0.113(4) Uani 1 1 d . . . . .
H72 H 0.515447 0.585019 0.771230 0.136 Uiso 1 1 calc R U . . .
C73 C 0.3858(11) 0.5551(4) 0.7051(9) 0.112(4) Uani 1 1 d . . . . .
H73 H 0.406920 0.529891 0.731433 0.134 Uiso 1 1 calc R U . . .
C74 C 0.2896(11) 0.5587(4) 0.6434(8) 0.097(3) Uani 1 1 d . . . . .
C75 C 0.2702(10) 0.5956(5) 0.6134(9) 0.107(4) Uani 1 1 d . . . . .
H75 H 0.204244 0.598560 0.573012 0.128 Uiso 1 1 calc R U . . .
C76 C 0.3208(12) 0.6274(4) 0.6272(10) 0.118(4) Uani 1 1 d . . . . .
H76 H 0.295413 0.651857 0.598840 0.142 Uiso 1 1 calc R U . . .
C77 C 0.2292(10) 0.5237(4) 0.6183(10) 0.100(4) Uani 1 1 d . . . . .
O78 O 0.2596(7) 0.4899(3) 0.6283(6) 0.114(2) Uani 1 1 d . . . . .
O79 O 0.1337(7) 0.5296(2) 0.5767(6) 0.108(2) Uani 1 1 d . . . . .
C81 C 0.083(2) 0.6340(8) 0.070(2) 0.117(9) Uani 0.5 1 d D U P . .
H81A H 0.140500 0.652894 0.094396 0.140 Uiso 0.5 1 calc R U P . .
H81B H 0.020750 0.637729 0.113786 0.140 Uiso 0.5 1 calc R U P . .
C82 C 0.1246(17) 0.5938(7) 0.0859(15) 0.108(8) Uani 0.5 1 d D U P . .
H82A H 0.065110 0.574495 0.071843 0.129 Uiso 0.5 1 calc R U P . .
H82B H 0.151846 0.590441 0.157987 0.129 Uiso 0.5 1 calc R U P . .
C83 C 0.2179(17) 0.5854(5) 0.0138(17) 0.111(8) Uani 0.5 1 d D U P . .
H83A H 0.283504 0.600287 0.038474 0.134 Uiso 0.5 1 calc R U P . .
H83B H 0.235794 0.556815 0.016051 0.134 Uiso 0.5 1 calc R U P . .
C84 C 0.1886(19) 0.5969(6) -0.0914(14) 0.106(7) Uani 0.5 1 d D U P . .
H84A H 0.133408 0.578227 -0.121099 0.128 Uiso 0.5 1 calc R U P . .
H84B H 0.253467 0.595183 -0.132395 0.128 Uiso 0.5 1 calc R U P . .
C85 C 0.143(2) 0.6395(6) -0.097(2) 0.139(10) Uani 0.5 1 d D U P . .
H85A H 0.198874 0.657933 -0.067200 0.166 Uiso 0.5 1 calc R U P . .
H85B H 0.128201 0.646861 -0.169332 0.166 Uiso 0.5 1 calc R U P . .
C86 C 0.046(2) 0.6446(8) -0.044(4) 0.182(17) Uani 0.5 1 d D U P . .
H86A H -0.012046 0.626453 -0.070708 0.218 Uiso 0.5 1 calc R U P . .
H86B H 0.019197 0.672266 -0.049409 0.218 Uiso 0.5 1 calc R U P . .
C91 C 0.4994(11) 0.5277(4) 0.0925(11) 0.134(5) Uani 1 1 d D . . . .
H91A H 0.568782 0.521411 0.130670 0.161 Uiso 1 1 calc R U . . .
H91B H 0.460820 0.548581 0.129457 0.161 Uiso 1 1 calc R U . . .
C92 C 0.4287(13) 0.4906(4) 0.0748(12) 0.142(5) Uani 1 1 d D . . . .
H92A H 0.409163 0.480007 0.141862 0.170 Uiso 1 1 calc R U . . .
H92B H 0.360573 0.498183 0.036045 0.170 Uiso 1 1 calc R U . . .
C93 C 0.4826(15) 0.4599(4) 0.0193(12) 0.158(6) Uani 1 1 d . . . . .
H93A H 0.438191 0.435441 0.018922 0.189 Uiso 1 1 calc R U . . .
H93B H 0.553670 0.453905 0.054864 0.189 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O29 2.088(9) . ?
Mn1 O29 2.088(9) 3_566 ?
Mn1 O48 2.257(9) 3_665 ?
Mn1 O48 2.257(9) 1_456 ?
Mn1 O79 2.131(8) 3_566 ?
Mn1 O79 2.131(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.454(13) . ?
C1 N31 1.383(13) . ?
Mn2 N12 2.363(11) 1_556 ?
Mn2 O28 2.085(8) . ?
Mn2 N32 2.270(11) 1_556 ?
Mn2 C47 2.511(12) 1_456 ?
Mn2 O48 2.206(8) 1_456 ?
Mn2 O49 2.384(8) 1_456 ?
Mn2 O78 2.060(9) . ?
Cu3 Br4 2.268(3) . ?
Cu3 N62 2.056(10) 4_575 ?
Cu3 N62 2.055(10) . ?
N11 N12 1.372(11) . ?
N11 C15 1.390(13) . ?
N12 C13 1.301(13) . ?
C13 C14 1.350(15) . ?
C13 C16 1.518(15) . ?
C14 C15 1.314(14) . ?
C14 C21 1.503(17) . ?
C15 C17 1.482(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.463(15) . ?
C21 C26 1.338(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(16) . ?
C24 C25 1.467(17) . ?
C24 C27 1.458(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.326(15) . ?
C26 H26 0.9500 . ?
C27 O28 1.257(14) . ?
C27 O29 1.276(14) . ?
N31 N32 1.299(12) . ?
N31 C35 1.415(14) . ?
N32 C33 1.288(13) . ?
C33 C34 1.402(16) . ?
C33 C36 1.482(12) . ?
C34 C35 1.397(16) . ?
C34 C41 1.441(17) . ?
C35 C37 1.540(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.394(15) . ?
C41 C46 1.430(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.355(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(17) . ?
C44 C45 1.455(17) . ?
C44 C47 1.566(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(16) . ?
C46 H46 0.9500 . ?
C47 O48 1.196(13) . ?
C47 O49 1.207(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N61 1.383(14) 4_575 ?
C51 N61 1.383(14) . ?
N61 N62 1.405(13) . ?
N61 C65 1.362(15) . ?
N62 C63 1.358(13) . ?
C63 C64 1.325(16) . ?
C63 C66 1.509(16) . ?
C64 C65 1.402(16) . ?
C64 C71 1.503(17) . ?
C65 C67 1.512(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.329(15) . ?
C71 C76 1.511(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.402(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.402(16) . ?
C74 C75 1.324(15) . ?
C74 C77 1.426(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.248(15) . ?
C76 H76 0.9500 . ?
C77 O78 1.205(12) . ?
C77 O79 1.286(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.459(17) . ?
C81 C86 1.58(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.555(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.455(17) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.546(17) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.43(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.535(13) . ?
C91 C93 1.550(18) 3_665 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.450(19) . ?
C93 H93A 0.9900 . ?
C93 H93B 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
O29 Mn1 O29 180.0 . 3_566 ?
O29 Mn1 O48 90.7(3) 3_566 1_456 ?
O29 Mn1 O48 89.3(3) . 1_456 ?
O29 Mn1 O48 89.3(3) 3_566 3_665 ?
O29 Mn1 O48 90.7(3) . 3_665 ?
O29 Mn1 O79 88.5(3) . 3_566 ?
O29 Mn1 O79 91.5(3) . . ?
O29 Mn1 O79 91.5(3) 3_566 3_566 ?
O29 Mn1 O79 88.5(3) 3_566 . ?
O48 Mn1 O48 180.0(4) 1_456 3_665 ?
O79 Mn1 O48 87.6(3) 3_566 3_665 ?
O79 Mn1 O48 92.4(3) 3_566 1_456 ?
O79 Mn1 O48 87.6(3) . 1_456 ?
O79 Mn1 O48 92.4(3) . 3_665 ?
O79 Mn1 O79 180.0 3_566 . ?
H1A C1 H1B 107.7 . . ?
N11 C1 H1A 108.9 . . ?
N11 C1 H1B 108.9 . . ?
N31 C1 H1A 108.9 . . ?
N31 C1 H1B 108.9 . . ?
N31 C1 N11 113.3(9) . . ?
N12 Mn2 C47 85.7(4) 1_556 1_456 ?
N12 Mn2 O49 79.5(3) 1_556 1_456 ?
O28 Mn2 N12 157.1(4) . 1_556 ?
O28 Mn2 N32 84.5(4) . 1_556 ?
O28 Mn2 C47 97.4(4) . 1_456 ?
O28 Mn2 O48 99.7(3) . 1_456 ?
O28 Mn2 O49 92.4(3) . 1_456 ?
N32 Mn2 N12 77.6(4) 1_556 1_556 ?
N32 Mn2 C47 134.9(5) 1_556 1_456 ?
N32 Mn2 O49 106.7(4) 1_556 1_456 ?
O48 Mn2 N12 93.7(3) 1_456 1_556 ?
O48 Mn2 N32 162.9(4) 1_456 1_556 ?
O48 Mn2 C47 28.4(3) 1_456 1_456 ?
O48 Mn2 O49 56.8(3) 1_456 1_456 ?
O49 Mn2 C47 28.4(3) 1_456 1_456 ?
O78 Mn2 N12 91.9(3) . 1_556 ?
O78 Mn2 O28 105.1(3) . . ?
O78 Mn2 N32 99.6(4) . 1_556 ?
O78 Mn2 C47 122.8(5) . 1_456 ?
O78 Mn2 O48 95.3(3) . 1_456 ?
O78 Mn2 O49 149.6(3) . 1_456 ?
N62 Cu3 Br4 132.7(3) 4_575 . ?
N62 Cu3 Br4 132.7(3) . . ?
N62 Cu3 N62 94.3(5) . 4_575 ?
N12 N11 C1 117.8(10) . . ?
N12 N11 C15 111.3(9) . . ?
C15 N11 C1 129.6(10) . . ?
N11 N12 Mn2 117.5(8) . 1_554 ?
C13 N12 Mn2 137.1(8) . 1_554 ?
C13 N12 N11 103.6(9) . . ?
N12 C13 C14 111.6(11) . . ?
N12 C13 C16 119.8(11) . . ?
C14 C13 C16 128.4(13) . . ?
C13 C14 C21 126.0(13) . . ?
C15 C14 C13 110.1(12) . . ?
C15 C14 C21 123.9(12) . . ?
N11 C15 C17 115.9(10) . . ?
C14 C15 N11 103.4(10) . . ?
C14 C15 C17 140.2(11) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 115.6(12) . . ?
C26 C21 C14 127.5(12) . . ?
C26 C21 C22 116.9(12) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.5(11) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 118.1 . . ?
C24 C23 C22 123.8(11) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25 115.1(11) . . ?
C23 C24 C27 123.2(13) . . ?
C27 C24 C25 121.4(13) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(11) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 117.6 . . ?
C25 C26 C21 124.7(12) . . ?
C25 C26 H26 117.6 . . ?
O28 C27 C24 123.5(13) . . ?
O28 C27 O29 121.1(11) . . ?
O29 C27 C24 114.8(12) . . ?
C27 O28 Mn2 125.4(8) . . ?
C27 O29 Mn1 148.1(8) . . ?
C1 N31 C35 125.0(11) . . ?
N32 N31 C1 124.9(10) . . ?
N32 N31 C35 109.2(9) . . ?
N31 N32 Mn2 118.2(8) . 1_554 ?
C33 N32 Mn2 127.1(9) . 1_554 ?
C33 N32 N31 109.7(10) . . ?
N32 C33 C34 111.4(11) . . ?
N32 C33 C36 123.9(12) . . ?
C34 C33 C36 124.4(11) . . ?
C33 C34 C35 103.9(12) . . ?
C33 C34 C41 128.4(12) . . ?
C35 C34 C41 127.6(11) . . ?
N31 C35 C34 105.7(11) . . ?
N31 C35 C37 125.8(12) . . ?
C34 C35 C37 128.4(12) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 120.1(12) . . ?
C42 C41 C46 117.8(14) . . ?
C46 C41 C34 122.2(12) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(12) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 116.3 . . ?
C42 C43 C44 127.3(14) . . ?
C44 C43 H43 116.3 . . ?
C43 C44 C45 113.6(16) . . ?
C43 C44 C47 125.7(13) . . ?
C45 C44 C47 120.7(13) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(13) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(12) . . ?
C45 C46 H46 119.8 . . ?
C44 C47 Mn2 173.4(11) . 1_654 ?
O48 C47 Mn2 61.4(6) . 1_654 ?
O48 C47 C44 112.8(13) . . ?
O49 C47 Mn2 69.9(7) . 1_654 ?
O49 C47 C44 115.9(13) . . ?
O49 C47 O48 131.4(12) . . ?
Mn2 O48 Mn1 106.7(3) 1_654 1_654 ?
C47 O48 Mn1 139.6(8) . 1_654 ?
C47 O48 Mn2 90.1(7) . 1_654 ?
C47 O49 Mn2 81.7(7) . 1_654 ?
H51A C51 H51B 106.9 . . ?
N61 C51 H51A 107.3 4_575 . ?
N61 C51 H51A 107.3 . . ?
N61 C51 H51B 107.3 4_575 . ?
N61 C51 H51B 107.3 . . ?
N61 C51 N61 120.3(16) . 4_575 ?
N62 N61 C51 118.3(10) . . ?
C65 N61 C51 133.7(12) . . ?
C65 N61 N62 107.3(11) . . ?
N61 N62 Cu3 117.5(8) . . ?
C63 N62 Cu3 130.4(9) . . ?
C63 N62 N61 107.9(9) . . ?
N62 C63 C66 119.0(11) . . ?
C64 C63 N62 108.6(11) . . ?
C64 C63 C66 132.3(13) . . ?
C63 C64 C65 109.5(13) . . ?
C63 C64 C71 125.5(12) . . ?
C65 C64 C71 124.9(13) . . ?
N61 C65 C64 106.6(13) . . ?
N61 C65 C67 122.0(12) . . ?
C64 C65 C67 131.4(12) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C71 C76 121.9(12) . . ?
C72 C71 C64 121.0(13) . . ?
C72 C71 C76 116.6(11) . . ?
C71 C72 H72 119.2 . . ?
C71 C72 C73 121.5(13) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.0(12) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C77 118.4(12) . . ?
C75 C74 C73 112.6(11) . . ?
C75 C74 C77 128.9(13) . . ?
C74 C75 H75 113.4 . . ?
C76 C75 C74 133.2(14) . . ?
C76 C75 H75 113.4 . . ?
C71 C76 H76 122.5 . . ?
C75 C76 C71 114.9(12) . . ?
C75 C76 H76 122.5 . . ?
O78 C77 C74 127.2(13) . . ?
O78 C77 O79 117.8(13) . . ?
O79 C77 C74 115.0(11) . . ?
C77 O78 Mn2 139.5(9) . . ?
C77 O79 Mn1 142.4(8) . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C82 C81 C86 115.0(19) . . ?
C86 C81 H81A 108.5 . . ?
C86 C81 H81B 108.5 . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C81 C82 C83 110.5(17) . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C82 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C84 C83 C82 111.9(17) . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C83 C84 C85 111.1(17) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C84 C85 H85A 108.8 . . ?
C84 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 C84 114(2) . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
C81 C86 H86A 111.2 . . ?
C81 C86 H86B 111.2 . . ?
C85 C86 C81 103(3) . . ?
C85 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
H91A C91 H91B 109.4 . . ?
C92 C91 H91A 111.6 . . ?
C92 C91 H91B 111.6 . . ?
C92 C91 C93 100.8(11) . 3_665 ?
C93 C91 H91A 111.6 3_665 . ?
C93 C91 H91B 111.6 3_665 . ?
C91 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C93 C92 C91 112.7(14) . . ?
C93 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C93 H93A 109.2 3_665 . ?
C91 C93 H93B 109.2 3_665 . ?
C92 C93 C91 112.0(13) . 3_665 ?
C92 C93 H93A 109.2 . . ?
C92 C93 H93B 109.2 . . ?
H93A C93 H93B 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
C1 N11 N12 Mn2 22.0(11) . . . 1_554 ?
C1 N11 N12 C13 -170.7(10) . . . . ?
C1 N11 C15 C14 167.6(11) . . . . ?
C1 N11 C15 C17 -18.5(17) . . . . ?
C1 N31 N32 Mn2 15.4(15) . . . 1_554 ?
C1 N31 N32 C33 172.1(10) . . . . ?
C1 N31 C35 C34 -170.7(10) . . . . ?
C1 N31 C35 C37 11.0(18) . . . . ?
Mn2 N12 C13 C14 166.3(9) 1_554 . . . ?
Mn2 N12 C13 C16 -18.7(18) 1_554 . . . ?
Mn2 N32 C33 C34 151.3(9) 1_554 . . . ?
Mn2 N32 C33 C36 -22.3(18) 1_554 . . . ?
Mn2 C47 O48 Mn1 116.4(11) 1_654 . . 1_654 ?
Cu3 N62 C63 C64 157.9(9) . . . . ?
Cu3 N62 C63 C66 -24.5(18) . . . . ?
N11 C1 N31 N32 -71.7(14) . . . . ?
N11 C1 N31 C35 96.5(13) . . . . ?
N11 N12 C13 C14 3.0(13) . . . . ?
N11 N12 C13 C16 178.0(10) . . . . ?
N12 N11 C15 C14 1.4(12) . . . . ?
N12 N11 C15 C17 175.3(9) . . . . ?
N12 C13 C14 C15 -2.3(15) . . . . ?
N12 C13 C14 C21 176.2(11) . . . . ?
C13 C14 C15 N11 0.5(13) . . . . ?
C13 C14 C15 C17 -171.0(14) . . . . ?
C13 C14 C21 C22 -143.4(12) . . . . ?
C13 C14 C21 C26 36(2) . . . . ?
C14 C21 C22 C23 -176.4(10) . . . . ?
C14 C21 C26 C25 177.2(12) . . . . ?
C15 N11 N12 Mn2 -170.0(7) . . . 1_554 ?
C15 N11 N12 C13 -2.7(12) . . . . ?
C15 C14 C21 C22 35.0(17) . . . . ?
C15 C14 C21 C26 -145.5(14) . . . . ?
C16 C13 C14 C15 -176.8(11) . . . . ?
C16 C13 C14 C21 2(2) . . . . ?
C21 C14 C15 N11 -178.1(10) . . . . ?
C21 C14 C15 C17 10(2) . . . . ?
C21 C22 C23 C24 -5.1(18) . . . . ?
C22 C21 C26 C25 -3(2) . . . . ?
C22 C23 C24 C25 4.7(18) . . . . ?
C22 C23 C24 C27 179.1(12) . . . . ?
C23 C24 C25 C26 -3.5(19) . . . . ?
C23 C24 C27 O28 -2(2) . . . . ?
C23 C24 C27 O29 169.2(13) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C24 C27 O28 Mn2 174.1(9) . . . . ?
C24 C27 O29 Mn1 154.2(12) . . . . ?
C25 C24 C27 O28 172.0(12) . . . . ?
C25 C24 C27 O29 -16.7(18) . . . . ?
C26 C21 C22 C23 4.1(17) . . . . ?
C27 C24 C25 C26 -178.1(12) . . . . ?
O28 C27 O29 Mn1 -34(2) . . . . ?
O29 C27 O28 Mn2 3.4(19) . . . . ?
N31 C1 N11 N12 44.7(13) . . . . ?
N31 C1 N11 C15 -120.8(13) . . . . ?
N31 N32 C33 C34 -2.8(15) . . . . ?
N31 N32 C33 C36 -176.4(11) . . . . ?
N32 N31 C35 C34 -0.9(14) . . . . ?
N32 N31 C35 C37 -179.1(11) . . . . ?
N32 C33 C34 C35 2.1(15) . . . . ?
N32 C33 C34 C41 177.5(13) . . . . ?
C33 C34 C35 N31 -0.6(13) . . . . ?
C33 C34 C35 C37 177.5(12) . . . . ?
C33 C34 C41 C42 53.7(19) . . . . ?
C33 C34 C41 C46 -127.3(13) . . . . ?
C34 C41 C42 C43 -176.7(11) . . . . ?
C34 C41 C46 C45 177.2(12) . . . . ?
C35 N31 N32 Mn2 -154.4(7) . . . 1_554 ?
C35 N31 N32 C33 2.3(14) . . . . ?
C35 C34 C41 C42 -131.9(13) . . . . ?
C35 C34 C41 C46 47.1(19) . . . . ?
C36 C33 C34 C35 175.6(12) . . . . ?
C36 C33 C34 C41 -9(2) . . . . ?
C41 C34 C35 N31 -176.1(12) . . . . ?
C41 C34 C35 C37 2(2) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C42 C41 C46 C45 -3.8(17) . . . . ?
C42 C43 C44 C45 -2.9(19) . . . . ?
C42 C43 C44 C47 177.3(11) . . . . ?
C43 C44 C45 C46 3.2(18) . . . . ?
C43 C44 C47 O48 -8.8(18) . . . . ?
C43 C44 C47 O49 170.3(12) . . . . ?
C44 C45 C46 C41 0.0(19) . . . . ?
C44 C47 O48 Mn1 -67.2(16) . . . 1_654 ?
C44 C47 O48 Mn2 176.4(9) . . . 1_654 ?
C44 C47 O49 Mn2 -176.5(10) . . . 1_654 ?
C45 C44 C47 O48 171.4(11) . . . . ?
C45 C44 C47 O49 -9.5(17) . . . . ?
C46 C41 C42 C43 4.2(16) . . . . ?
C47 C44 C45 C46 -177.0(12) . . . . ?
O48 C47 O49 Mn2 2.3(14) . . . 1_654 ?
O49 C47 O48 Mn1 114.0(15) . . . 1_654 ?
O49 C47 O48 Mn2 -2.5(15) . . . 1_654 ?
C51 N61 N62 Cu3 12.0(15) . . . . ?
C51 N61 N62 C63 171.4(12) . . . . ?
C51 N61 C65 C64 -171.3(15) . . . . ?
C51 N61 C65 C67 7(3) . . . . ?
N61 C51 N61 N62 -64.0(18) 4_575 . . . ?
N61 C51 N61 C65 105.4(18) 4_575 . . . ?
N61 N62 C63 C64 2.1(15) . . . . ?
N61 N62 C63 C66 179.7(11) . . . . ?
N62 N61 C65 C64 -1.1(14) . . . . ?
N62 N61 C65 C67 176.8(12) . . . . ?
N62 C63 C64 C65 -2.8(16) . . . . ?
N62 C63 C64 C71 179.3(12) . . . . ?
C63 C64 C65 N61 2.4(16) . . . . ?
C63 C64 C65 C67 -175.2(15) . . . . ?
C63 C64 C71 C72 -58.1(19) . . . . ?
C63 C64 C71 C76 113.7(16) . . . . ?
C64 C71 C72 C73 173.7(11) . . . . ?
C64 C71 C76 C75 -172.9(12) . . . . ?
C65 N61 N62 Cu3 -159.9(8) . . . . ?
C65 N61 N62 C63 -0.6(14) . . . . ?
C65 C64 C71 C72 124.3(15) . . . . ?
C65 C64 C71 C76 -63.9(18) . . . . ?
C66 C63 C64 C65 180.0(14) . . . . ?
C66 C63 C64 C71 2(2) . . . . ?
C71 C64 C65 N61 -179.6(12) . . . . ?
C71 C64 C65 C67 3(2) . . . . ?
C71 C72 C73 C74 -0.8(18) . . . . ?
C72 C71 C76 C75 -0.8(17) . . . . ?
C72 C73 C74 C75 -0.6(16) . . . . ?
C72 C73 C74 C77 177.0(10) . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C73 C74 C77 O78 -14.2(18) . . . . ?
C73 C74 C77 O79 168.7(10) . . . . ?
C74 C75 C76 C71 -1(2) . . . . ?
C74 C77 O78 Mn2 177.6(8) . . . . ?
C74 C77 O79 Mn1 169.5(8) . . . . ?
C75 C74 C77 O78 163.0(12) . . . . ?
C75 C74 C77 O79 -14.0(18) . . . . ?
C76 C71 C72 C73 1.5(17) . . . . ?
C77 C74 C75 C76 -175.8(14) . . . . ?
O78 C77 O79 Mn1 -7.8(19) . . . . ?
O79 C77 O78 Mn2 -5.4(18) . . . . ?
C81 C82 C83 C84 -49(2) . . . . ?
C82 C81 C86 C85 -60(3) . . . . ?
C82 C83 C84 C85 50(3) . . . . ?
C83 C84 C85 C86 -62(3) . . . . ?
C84 C85 C86 C81 61(3) . . . . ?
C86 C81 C82 C83 54(3) . . . . ?
C91 C92 C93 C91 -67.1(16) . . . 3_665 ?
C93 C91 C92 C93 60.4(16) 3_665 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.090 0.250 -0.873 740.4 135.3 '2 cyclohexane'
2 -0.612 0.750 -0.452 740.4 135.3 '2 cyclohexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_test                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        24% Check 
RESPONSE: These are crystals that are prepared by post-synthetic 
metalation and anion methathesis. The anion methathesis step (Cl exchange
by Br) severely impacts the crystal quality.  This data was collected on the 
MX2 beamline at the Australian Synchrotron to improve diffraction qaulity
(the crystals did not diffract on the home source).  
;
_vrf_PLAT029_test                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.873 Why?  
RESPONSE: These are crystals that are prepared by post-synthetic 
metalation and anion methathesis. The anion methathesis step (Cl exchange
by Br) severely impacts the crystal quality.  This data was collected on the 
MX2 beamline at the Australian Synchrotron to improve diffraction qaulity
(the crystals did not diffract on the home source).
;
_vrf_PLAT084_test                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: These are crystals that are prepared by post-synthetic 
metalation and anion methathesis. The anion methathesis step (Cl exchange
by Br) severely impacts the crystal quality.  This data was collected on the 
MX2 beamline at the Australian Synchrotron to improve diffraction qaulity
(the crystals did not diffract on the home source). The structure is 
isomorphous with the CuCl and CuI structures reported in the manuscript.
;
####################################################################### 
# 
# 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-aucl
_database_code_depnum_ccdc_archive 'CCDC 2100596'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 Au0.65 Cl0.65 Mn3 N12 O12'
_chemical_formula_sum            'C75 H66 Au0.65 Cl0.65 Mn3 N12 O12'
_chemical_formula_weight         1643.28
_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'
Au Au -2.0133 8.8022 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.026(3)
_cell_length_b                   34.629(7)
_cell_length_c                   24.547(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                90
_cell_volume                     11018(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    190059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.106
_cell_measurement_theta_min      1.020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3334
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            190059
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.106
_diffrn_reflns_theta_min         1.020
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.743
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12913
_reflns_number_total             28690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         28690
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1194
_refine_ls_restrained_S_all      1.041
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3392
_refine_ls_wR_factor_ref         0.3639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H16A,H16B,H16C,H16D,H16E,H16F} of C16A, {H37A,H37B,H37C,
  H37D,H37E,H37F} of C37A, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H17G,H17H,H17I,H17J,H17K,H17L} of C17C, {H36I,H36J,
  H36K,H36L,H36G,H36H} of C36C
2. Restrained distances
 C33C-C36C
 1.45 with sigma of 0.02
 C45C-C46C
 1.38 with sigma of 0.02
 C42C-C43C
 1.38 with sigma of 0.02
 C44C-C45C
 -1.35 with sigma of 0.02
 C41C-C46C
 -1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1C \\sim N11C \\sim N12C \\sim N31C \\sim N32C \\sim C33C \\sim C34C \\sim
C35C \\sim C36C \\sim C37C \\sim C41C: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C41C \\sim C42C \\sim C43C \\sim C44C \\sim C45C \\sim C46C \\sim C47C \\sim
O48C \\sim O49C: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C1C, N11C, N12C, N31C, N32C, C33C, C34C, C35C, C36C, C37C, C41C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41C, C42C, C43C, C44C, C45C, C46C, C47C, O48C, O49C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Fixed Sof: Au4(0.6) Cl5(0.6) H17G(0.5) H17H(0.5) H17I(0.5) H17J(0.5)
 H17K(0.5) H17L(0.5) H36I(0.5) H36J(0.5) H36K(0.5) H36L(0.5) H36G(0.5)
 H36H(0.5) Au4B(0.05) Cl5B(0.05)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
6.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C22B(H22B), C22C(H22C), C23A(H23A), C23B(H23B), C23C(H23C),
 C25A(H25A), C25B(H25B), C25C(H25C), C26A(H26A), C26B(H26B), C26C(H26C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C)
6.c Fitted pentagon refined as free rotating group:
 N11C(N12C,C13C,C14C,C15C)
6.d Disordered Me refined with riding coordinates:
 C16A(H16A,H16B,H16C,H16D,H16E,H16F), C17C(H17G,H17H,H17I,H17J,H17K,H17L),
 C36C(H36I,H36J,H36K,H36L,H36G,H36H), C37A(H37A,H37B,H37C,H37D,H37E,H37F)
6.e Idealised Me refined as rotating group:
 C16B(H16G,H16H,H16I), C16C(H16J,H16K,H16L), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C37B(H37G,H37H,H37I),
 C37C(H37J,H37K,H37L)
;
_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 0.64069(5) 0.55121(3) 0.85712(3) 0.0846(3) Uani 1 1 d . . . . .
C1A C -0.2251(4) 0.6281(2) 0.9021(3) 0.0873(17) Uani 1 1 d . . . . .
H1AA H -0.189488 0.651954 0.912663 0.105 Uiso 1 1 calc R U . . .
H1AB H -0.276487 0.633740 0.871755 0.105 Uiso 1 1 calc R U . . .
C1B C 1.3014(4) 0.3487(2) 0.6066(3) 0.0876(17) Uani 1 1 d . . . . .
H1BA H 1.272714 0.323232 0.598910 0.105 Uiso 1 1 calc R U . . .
H1BB H 1.359801 0.346047 0.634107 0.105 Uiso 1 1 calc R U . . .
Mn2 Mn 0.53439(6) 0.49327(4) 0.74537(4) 0.0935(4) Uani 1 1 d . . . . .
Mn3 Mn 0.42626(5) 0.42740(3) 0.64459(3) 0.0885(3) Uani 1 1 d . . . . .
Au4 Au 0.03739(4) 0.73433(2) 0.46788(3) 0.1097(2) Uani 0.6 1 d . . P A 1
Cl5 Cl -0.1038(3) 0.76957(11) 0.4424(2) 0.1302(14) Uani 0.6 1 d . . P A 1
N11A N -0.1513(3) 0.60017(18) 0.8846(2) 0.0900(15) Uani 1 1 d . . . . .
N11B N 1.2245(3) 0.37289(18) 0.6277(2) 0.0846(14) Uani 1 1 d . . . . .
N11C N 0.2487(6) 0.7019(2) 0.4682(3) 0.164(3) Uani 1 1 d G U . B 1
N12C N 0.1504(5) 0.69985(19) 0.4884(3) 0.157(3) Uani 1 1 d G U . . .
C13C C 0.1470(4) 0.6655(2) 0.5197(3) 0.126(3) Uani 1 1 d G . . . .
C14C C 0.2432(5) 0.64632(18) 0.5188(3) 0.124(3) Uani 1 1 d G . . . .
C15C C 0.3061(4) 0.6688(2) 0.4870(4) 0.185(6) Uani 1 1 d G . . . .
N12A N -0.1881(3) 0.56728(18) 0.8612(2) 0.0857(14) Uani 1 1 d . . . . .
N12B N 1.2545(3) 0.40772(19) 0.64630(19) 0.0858(15) Uani 1 1 d . . . . .
C13A C -0.1049(4) 0.5470(2) 0.8479(3) 0.099(2) Uani 1 1 d . . . . .
C13B C 1.1696(4) 0.4252(2) 0.6605(3) 0.0832(17) Uani 1 1 d . . . . .
C14A C -0.0131(4) 0.5674(2) 0.8659(3) 0.097(2) Uani 1 1 d . . . . .
C14B C 1.0823(4) 0.4008(2) 0.6496(2) 0.0813(16) Uani 1 1 d . . . . .
C15A C -0.0462(4) 0.6014(3) 0.8888(3) 0.103(2) Uani 1 1 d . . . . .
C15B C 1.1211(4) 0.3666(2) 0.6281(3) 0.094(2) Uani 1 1 d . . . . .
C16A C -0.1152(5) 0.5105(3) 0.8194(4) 0.124(3) Uani 1 1 d . . . . .
H16A H -0.048070 0.500781 0.813761 0.148 Uiso 0.23(10) 1 calc R U P . .
H16B H -0.149806 0.492353 0.840817 0.148 Uiso 0.23(10) 1 calc R U P . .
H16C H -0.154741 0.514082 0.784591 0.148 Uiso 0.23(10) 1 calc R U P . .
H16D H -0.187008 0.504030 0.812352 0.148 Uiso 0.77(10) 1 calc R U P . .
H16E H -0.085272 0.512458 0.785296 0.148 Uiso 0.77(10) 1 calc R U P . .
H16F H -0.080337 0.490728 0.841522 0.148 Uiso 0.77(10) 1 calc R U P . .
C16B C 1.1728(4) 0.4642(3) 0.6835(3) 0.109(3) Uani 1 1 d . . . . .
H16G H 1.164788 0.462874 0.721947 0.163 Uiso 1 1 calc R U . . .
H16H H 1.117861 0.479358 0.665396 0.163 Uiso 1 1 calc R U . . .
H16I H 1.237820 0.476025 0.678396 0.163 Uiso 1 1 calc R U . . .
C16C C 0.0562(6) 0.6507(4) 0.5374(5) 0.146(4) Uani 1 1 d . . . . .
H16J H 0.049773 0.623915 0.527782 0.220 Uiso 1 1 calc R U . . .
H16K H -0.001849 0.664708 0.520155 0.220 Uiso 1 1 calc R U . . .
H16L H 0.058364 0.653466 0.576403 0.220 Uiso 1 1 calc R U . . .
C17A C 0.0106(6) 0.6383(4) 0.9090(5) 0.153(4) Uani 1 1 d . . . . .
H17A H 0.012245 0.639826 0.948167 0.230 Uiso 1 1 calc R U . . .
H17B H -0.024698 0.660378 0.892761 0.230 Uiso 1 1 calc R U . . .
H17C H 0.079902 0.637653 0.898891 0.230 Uiso 1 1 calc R U . . .
C17B C 1.0720(5) 0.3298(2) 0.6151(3) 0.099(2) Uani 1 1 d . . . . .
H17D H 1.045982 0.329350 0.577159 0.149 Uiso 1 1 calc R U . . .
H17E H 1.016064 0.326216 0.637301 0.149 Uiso 1 1 calc R U . . .
H17F H 1.121451 0.309412 0.622369 0.149 Uiso 1 1 calc R U . . .
C17C C 0.4154(9) 0.6670(5) 0.4770(7) 0.207(7) Uani 1 1 d . . . . .
H17G H 0.430564 0.687445 0.452718 0.310 Uiso 0.5 1 calc R U P . .
H17H H 0.457786 0.669685 0.511114 0.310 Uiso 0.5 1 calc R U P . .
H17I H 0.429242 0.642544 0.460765 0.310 Uiso 0.5 1 calc R U P . .
H17J H 0.447830 0.645671 0.497014 0.310 Uiso 0.5 1 calc R U P . .
H17K H 0.420609 0.663431 0.438618 0.310 Uiso 0.5 1 calc R U P . .
H17L H 0.449153 0.690572 0.488966 0.310 Uiso 0.5 1 calc R U P . .
C21A C 0.0957(4) 0.5582(2) 0.8577(3) 0.097(2) Uani 1 1 d . . . . .
C21B C 0.9745(4) 0.4094(2) 0.6561(2) 0.0859(18) Uani 1 1 d . . . . .
C21C C 0.2815(7) 0.6119(3) 0.5473(4) 0.112(2) Uani 1 1 d . . . . .
C22A C 0.1720(5) 0.5627(3) 0.8996(3) 0.123(3) Uani 1 1 d . . . . .
H22A H 0.156120 0.569513 0.934435 0.148 Uiso 1 1 calc R U . . .
C22B C 0.8975(4) 0.3987(3) 0.6155(2) 0.101(2) Uani 1 1 d . . . . .
H22B H 0.915954 0.385492 0.584961 0.121 Uiso 1 1 calc R U . . .
C22C C 0.3604(6) 0.6155(3) 0.5904(4) 0.121(3) Uani 1 1 d . . . . .
H22C H 0.387869 0.639589 0.600199 0.145 Uiso 1 1 calc R U . . .
C23A C 0.2740(4) 0.5568(3) 0.8893(3) 0.111(3) Uani 1 1 d . . . . .
H23A H 0.325727 0.560607 0.917704 0.133 Uiso 1 1 calc R U . . .
C23B C 0.7928(4) 0.4072(2) 0.6190(2) 0.097(2) Uani 1 1 d . . . . .
H23B H 0.742412 0.399024 0.591928 0.116 Uiso 1 1 calc R U . . .
C23C C 0.3949(6) 0.5841(3) 0.6167(4) 0.112(2) Uani 1 1 d . . . . .
H23C H 0.447671 0.586477 0.644977 0.134 Uiso 1 1 calc R U . . .
C24A C 0.3009(4) 0.5462(2) 0.8413(3) 0.098(2) Uani 1 1 d . . . . .
C24B C 0.7664(4) 0.4284(2) 0.6647(2) 0.0901(19) Uani 1 1 d . . . . .
C24C C 0.3559(5) 0.5480(3) 0.6040(3) 0.101(2) Uani 1 1 d . . . . .
C25A C 0.2202(4) 0.5378(3) 0.7987(3) 0.101(2) Uani 1 1 d . . . . .
H25A H 0.235724 0.528161 0.765073 0.121 Uiso 1 1 calc R U . . .
C25B C 0.8436(4) 0.4383(3) 0.7044(3) 0.105(2) Uani 1 1 d . . . . .
H25B H 0.826363 0.451485 0.735176 0.126 Uiso 1 1 calc R U . . .
C25C C 0.2754(5) 0.5447(3) 0.5615(3) 0.099(2) Uani 1 1 d . . . . .
H25C H 0.249654 0.520502 0.550778 0.119 Uiso 1 1 calc R U . . .
C26A C 0.1204(4) 0.5443(3) 0.8085(3) 0.106(2) Uani 1 1 d . . . . .
H26A H 0.067777 0.539050 0.781066 0.127 Uiso 1 1 calc R U . . .
C26B C 0.9436(4) 0.4295(3) 0.7004(2) 0.106(3) Uani 1 1 d . . . . .
H26B H 0.993087 0.437176 0.728197 0.127 Uiso 1 1 calc R U . . .
C26C C 0.2365(5) 0.5763(3) 0.5368(3) 0.106(2) Uani 1 1 d . . . . .
H26C H 0.177961 0.574355 0.511980 0.127 Uiso 1 1 calc R U . . .
C27A C 0.4082(4) 0.5403(3) 0.8281(3) 0.099(2) Uani 1 1 d . . . . .
C27B C 0.6562(4) 0.4388(3) 0.6687(3) 0.096(2) Uani 1 1 d . . . . .
C27C C 0.4015(4) 0.5128(3) 0.6318(3) 0.102(2) Uani 1 1 d . . . . .
O28A O 0.4795(3) 0.55366(18) 0.86320(19) 0.1087(16) Uani 1 1 d . . . . .
O28B O 0.5866(3) 0.42166(16) 0.64001(18) 0.0978(14) Uani 1 1 d . . . . .
O28C O 0.4634(4) 0.51882(19) 0.6734(2) 0.1175(17) Uani 1 1 d . . . . .
O29A O 0.4237(3) 0.5231(2) 0.7855(2) 0.124(2) Uani 1 1 d . . . . .
O29B O 0.6439(4) 0.4657(2) 0.7025(3) 0.135(2) Uani 1 1 d . . . . .
O29C O 0.3772(3) 0.48072(19) 0.61135(19) 0.1025(15) Uani 1 1 d . . . . .
N31A N -0.2756(3) 0.61349(16) 0.94772(19) 0.0801(13) Uani 1 1 d . . . . .
N31B N 1.3365(3) 0.36489(18) 0.5566(2) 0.0862(15) Uani 1 1 d . . . . .
N31C N 0.3196(11) 0.7628(3) 0.4903(8) 0.222(5) Uani 1 1 d . U . . .
C35C C 0.2955(12) 0.8025(4) 0.4962(7) 0.195(6) Uani 1 1 d . U . . .
C34C C 0.3456(10) 0.8114(4) 0.5448(7) 0.182(5) Uani 1 1 d . U . . .
N32A N -0.3422(4) 0.58374(19) 0.93739(19) 0.0914(16) Uani 1 1 d . . . . .
N32B N 1.4001(3) 0.39581(19) 0.5649(2) 0.0922(16) Uani 1 1 d . . . . .
C33C C 0.3974(13) 0.7794(5) 0.5694(8) 0.223(7) Uani 1 1 d D U . . .
C34A C -0.3292(5) 0.5998(2) 1.0262(2) 0.0865(17) Uani 1 1 d . . . . .
C33A C -0.3715(5) 0.5741(2) 0.9849(3) 0.100(2) Uani 1 1 d . . . . .
C33B C 1.4126(5) 0.4096(3) 0.5158(2) 0.097(2) Uani 1 1 d . . . . .
N32C N 0.3860(10) 0.7497(4) 0.5394(8) 0.207(5) Uani 1 1 d . U . . .
C34B C 1.3523(4) 0.3884(2) 0.4750(2) 0.097(2) Uani 1 1 d . . . . .
C35A C -0.2642(4) 0.6225(2) 1.0007(3) 0.0867(17) Uani 1 1 d . . . . .
C35B C 1.3052(4) 0.3595(2) 0.5047(3) 0.0883(18) Uani 1 1 d . . . . .
C36A C -0.4401(5) 0.5395(3) 0.9905(3) 0.109(2) Uani 1 1 d . . . . .
H36A H -0.478564 0.534141 0.955870 0.163 Uiso 1 1 calc R U . . .
H36B H -0.487038 0.544761 1.017343 0.163 Uiso 1 1 calc R U . . .
H36C H -0.398513 0.517451 1.001782 0.163 Uiso 1 1 calc R U . . .
C36B C 1.4791(6) 0.4436(3) 0.5084(3) 0.120(3) Uani 1 1 d . . . . .
H36D H 1.452285 0.465690 0.525947 0.180 Uiso 1 1 calc R U . . .
H36E H 1.480146 0.448781 0.470031 0.180 Uiso 1 1 calc R U . . .
H36F H 1.547993 0.438407 0.524417 0.180 Uiso 1 1 calc R U . . .
C36C C 0.4654(17) 0.7732(6) 0.6231(10) 0.292(13) Uani 1 1 d D U . . .
H36I H 0.470388 0.796887 0.643513 0.438 Uiso 0.5 1 calc R U P . .
H36J H 0.435620 0.753564 0.644215 0.438 Uiso 0.5 1 calc R U P . .
H36K H 0.533070 0.765259 0.615319 0.438 Uiso 0.5 1 calc R U P . .
H36L H 0.488997 0.746920 0.625186 0.438 Uiso 0.5 1 calc R U P . .
H36G H 0.523765 0.790242 0.624483 0.438 Uiso 0.5 1 calc R U P . .
H36H H 0.426316 0.778548 0.653379 0.438 Uiso 0.5 1 calc R U P . .
C37A C -0.1991(6) 0.6550(3) 1.0248(3) 0.112(2) Uani 1 1 d . . . . .
H37A H -0.202904 0.655896 1.063643 0.134 Uiso 0.69(9) 1 calc R U P . .
H37B H -0.128766 0.651078 1.017557 0.134 Uiso 0.69(9) 1 calc R U P . .
H37C H -0.223754 0.678971 1.008711 0.134 Uiso 0.69(9) 1 calc R U P . .
H37D H -0.167379 0.668067 0.996298 0.134 Uiso 0.31(9) 1 calc R U P . .
H37E H -0.241516 0.672885 1.042384 0.134 Uiso 0.31(9) 1 calc R U P . .
H37F H -0.146528 0.644992 1.051229 0.134 Uiso 0.31(9) 1 calc R U P . .
C37B C 1.2338(6) 0.3276(2) 0.4824(3) 0.105(2) Uani 1 1 d . . . . .
H37G H 1.273801 0.306754 0.469722 0.157 Uiso 1 1 calc R U . . .
H37H H 1.188004 0.337366 0.452489 0.157 Uiso 1 1 calc R U . . .
H37I H 1.194318 0.318449 0.510748 0.157 Uiso 1 1 calc R U . . .
C37C C 0.2161(10) 0.8221(4) 0.4599(7) 0.204(7) Uani 1 1 d . U . . .
H37J H 0.159064 0.804892 0.451062 0.305 Uiso 1 1 calc R U . . .
H37K H 0.244358 0.829723 0.426873 0.305 Uiso 1 1 calc R U . . .
H37L H 0.192612 0.844584 0.477923 0.305 Uiso 1 1 calc R U . . .
C41A C -0.3455(5) 0.5971(2) 1.0845(3) 0.0900(19) Uani 1 1 d . . . . .
C41B C 1.3458(5) 0.3959(3) 0.4148(2) 0.0901(19) Uani 1 1 d . . . . .
C41C C 0.3404(10) 0.8533(4) 0.5723(6) 0.167(4) Uani 1 1 d D U . . .
C42A C -0.3353(6) 0.5636(3) 1.1139(3) 0.099(2) Uani 1 1 d . . . . .
H42A H -0.310531 0.541787 1.097417 0.119 Uiso 1 1 calc R U . . .
C42B C 1.3291(5) 0.4325(3) 0.3964(3) 0.101(2) Uani 1 1 d . . . . .
H42B H 1.317356 0.451902 0.421230 0.121 Uiso 1 1 calc R U . . .
C42C C 0.3345(11) 0.8833(4) 0.5300(6) 0.164(4) Uani 1 1 d D U . . .
H42C H 0.329557 0.878015 0.492726 0.197 Uiso 1 1 calc R U . . .
C43A C -0.3599(5) 0.5608(3) 1.1661(3) 0.101(2) Uani 1 1 d . . . . .
H43A H -0.355640 0.536995 1.183620 0.121 Uiso 1 1 calc R U . . .
C43B C 1.3291(5) 0.4417(3) 0.3403(3) 0.102(2) Uani 1 1 d . . . . .
H43B H 1.317427 0.466875 0.328050 0.122 Uiso 1 1 calc R U . . .
C43C C 0.3370(9) 0.9218(3) 0.5523(5) 0.141(3) Uani 1 1 d D U . . .
H43C H 0.333069 0.943229 0.529445 0.170 Uiso 1 1 calc R U . . .
C44A C -0.3919(5) 0.5934(3) 1.1944(3) 0.104(2) Uani 1 1 d . . . . .
C44B C 1.3471(4) 0.4122(3) 0.3039(3) 0.093(2) Uani 1 1 d . . . . .
C44C C 0.3458(6) 0.9261(3) 0.6103(4) 0.115(2) Uani 1 1 d D U . . .
C45A C -0.3988(6) 0.6289(2) 1.1650(3) 0.099(2) Uani 1 1 d . . . . .
H45A H -0.418652 0.651145 1.182423 0.119 Uiso 1 1 calc R U . . .
C45B C 1.3599(5) 0.3758(3) 0.3228(3) 0.104(3) Uani 1 1 d . . . . .
H45B H 1.372031 0.356285 0.298211 0.125 Uiso 1 1 calc R U . . .
C45C C 0.3465(9) 0.8937(4) 0.6417(6) 0.164(4) Uani 1 1 d D U . . .
H45C H 0.351516 0.898112 0.679237 0.197 Uiso 1 1 calc R U . . .
C46A C -0.3775(6) 0.6311(2) 1.1128(3) 0.103(2) Uani 1 1 d . . . . .
H46A H -0.383323 0.654653 1.094599 0.124 Uiso 1 1 calc R U . . .
C46B C 1.3558(5) 0.3662(3) 0.3770(3) 0.110(2) Uani 1 1 d . . . . .
H46B H 1.359528 0.340585 0.388227 0.132 Uiso 1 1 calc R U . . .
C46C C 0.3411(12) 0.8560(4) 0.6266(6) 0.187(5) Uani 1 1 d D U . . .
H46C H 0.338413 0.835283 0.650515 0.225 Uiso 1 1 calc R U . . .
C47A C -0.4211(4) 0.5909(3) 1.2504(3) 0.102(2) Uani 1 1 d . . . . .
C47B C 1.3554(4) 0.4237(4) 0.2442(3) 0.108(3) Uani 1 1 d . . . . .
C47C C 0.3611(5) 0.9647(3) 0.6365(3) 0.0998(18) Uani 1 1 d . U . . .
O48A O -0.4253(3) 0.55599(19) 1.27074(16) 0.0948(15) Uani 1 1 d . . . . .
O48B O 1.3573(3) 0.4587(2) 0.23133(19) 0.0953(14) Uani 1 1 d . . . . .
O48C O 0.3374(3) 0.99476(16) 0.6110(2) 0.1009(14) Uani 1 1 d . U . . .
O49A O -0.4332(3) 0.61946(18) 1.27910(19) 0.1041(15) Uani 1 1 d . . . . .
O49B O 1.3620(3) 0.39623(18) 0.20943(16) 0.1024(15) Uani 1 1 d . . . . .
O49C O 0.3968(5) 0.9644(2) 0.6846(3) 0.143(2) Uani 1 1 d . U . . .
C1C C 0.2746(15) 0.7353(4) 0.4417(8) 0.195(5) Uani 1 1 d . U . . .
H1CA H 0.214474 0.746702 0.421419 0.234 Uiso 1 1 calc R U . B 1
H1CB H 0.326180 0.730091 0.416736 0.234 Uiso 1 1 calc R U . B 1
Au4B Au -0.0252(5) 0.73415(14) 0.4791(2) 0.0768(11) Uiso 0.05 1 d . . P A 2
Cl5B Cl -0.170(3) 0.7609(9) 0.4405(13) 0.082(7) Uiso 0.05 1 d . . 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 N12A 2.291(4) 1_655 ?
Mn1 O28A 2.121(4) . ?
Mn1 N32A 2.261(5) 1_655 ?
Mn1 O48B 2.201(5) 3_766 ?
Mn1 O48C 2.115(6) 2_646 ?
Mn1 O49B 2.443(5) 3_766 ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A N11A 1.458(9) . ?
C1A N31A 1.446(7) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B N11B 1.440(8) . ?
C1B N31B 1.463(8) . ?
Mn2 O28C 2.106(5) . ?
Mn2 O29A 2.097(5) . ?
Mn2 O29B 2.087(5) . ?
Mn2 O48A 2.230(5) 3_567 ?
Mn2 O48B 2.218(6) 3_766 ?
Mn2 O49C 2.110(7) 2_646 ?
Mn3 N12B 2.343(4) 1_455 ?
Mn3 O28B 2.112(4) . ?
Mn3 O29C 2.093(6) . ?
Mn3 N32B 2.238(5) 1_455 ?
Mn3 O48A 2.158(4) 3_567 ?
Mn3 O49A 2.473(5) 3_567 ?
Au4 Cl5 2.244(4) . ?
Au4 N12C 1.923(5) . ?
N11A N12A 1.342(7) . ?
N11A C15A 1.363(7) . ?
N11B N12B 1.334(8) . ?
N11B C15B 1.365(7) . ?
N11C N12C 1.4200 . ?
N11C C15C 1.4200 . ?
N11C C1C 1.383(15) . ?
N12C C13C 1.4200 . ?
N12C Au4B 2.568(8) . ?
C13C C14C 1.4200 . ?
C13C C16C 1.397(11) . ?
C14C C15C 1.4200 . ?
C14C C21C 1.447(10) . ?
C15C C17C 1.470(12) . ?
N12A C13A 1.359(8) . ?
N12B C13B 1.336(7) . ?
C13A C14A 1.421(8) . ?
C13A C16A 1.445(11) . ?
C13B C14B 1.420(8) . ?
C13B C16B 1.464(11) . ?
C14A C15A 1.389(11) . ?
C14A C21A 1.486(8) . ?
C14B C15B 1.412(10) . ?
C14B C21B 1.459(7) . ?
C15A C17A 1.535(12) . ?
C15B C17B 1.447(10) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C16C H16J 0.9600 . ?
C16C H16K 0.9600 . ?
C16C H16L 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17C H17G 0.9600 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9600 . ?
C17C H17J 0.9600 . ?
C17C H17K 0.9600 . ?
C17C H17L 0.9600 . ?
C21A C22A 1.367(9) . ?
C21A C26A 1.367(9) . ?
C21B C22B 1.392(8) . ?
C21B C26B 1.384(9) . ?
C21C C22C 1.405(12) . ?
C21C C26C 1.378(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.392(8) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.405(7) . ?
C22C H22C 0.9300 . ?
C22C C23C 1.322(13) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.315(9) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.411(9) . ?
C23C H23C 0.9300 . ?
C23C C24C 1.374(12) . ?
C24A C25A 1.436(9) . ?
C24A C27A 1.480(8) . ?
C24B C25B 1.372(9) . ?
C24B C27B 1.492(8) . ?
C24C C25C 1.408(9) . ?
C24C C27C 1.492(12) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.364(8) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.351(8) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.326(12) . ?
C26A H26A 0.9300 . ?
C26B H26B 0.9300 . ?
C26C H26C 0.9300 . ?
C27A O28A 1.289(8) . ?
C27A O29A 1.238(8) . ?
C27B O28B 1.242(8) . ?
C27B O29B 1.268(9) . ?
C27C O28C 1.254(8) . ?
C27C O29C 1.246(10) . ?
N31A N32A 1.354(7) . ?
N31A C35A 1.331(8) . ?
N31B N32B 1.356(8) . ?
N31B C35B 1.312(8) . ?
N31C C35C 1.420(17) . ?
N31C N32C 1.48(2) . ?
N31C C1C 1.59(2) . ?
C35C C34C 1.337(19) . ?
C35C C37C 1.464(16) . ?
C34C C33C 1.403(18) . ?
C34C C41C 1.60(2) . ?
N32A C33A 1.307(8) . ?
N32B C33B 1.321(8) . ?
C33C N32C 1.26(2) . ?
C33C C36C 1.528(15) . ?
C34A C33A 1.418(9) . ?
C34A C35A 1.354(9) . ?
C34A C41A 1.471(8) . ?
C33A C36A 1.510(10) . ?
C33B C34B 1.416(9) . ?
C33B C36B 1.484(11) . ?
C34B C35B 1.412(10) . ?
C34B C41B 1.496(9) . ?
C35A C37A 1.496(10) . ?
C35B C37B 1.511(10) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C36C H36I 0.9600 . ?
C36C H36J 0.9600 . ?
C36C H36K 0.9600 . ?
C36C H36L 0.9600 . ?
C36C H36G 0.9600 . ?
C36C H36H 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C37B H37G 0.9600 . ?
C37B H37H 0.9600 . ?
C37B H37I 0.9600 . ?
C37C H37J 0.9600 . ?
C37C H37K 0.9600 . ?
C37C H37L 0.9600 . ?
C41A C42A 1.366(11) . ?
C41A C46A 1.449(11) . ?
C41B C42B 1.353(11) . ?
C41B C46B 1.400(11) . ?
C41C C42C 1.464(18) . ?
C41C C46C 1.337(14) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.355(10) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.413(11) . ?
C42C H42C 0.9300 . ?
C42C C43C 1.440(13) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.410(11) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.394(11) . ?
C43C H43C 0.9300 . ?
C43C C44C 1.425(14) . ?
C44A C45A 1.424(12) . ?
C44A C47A 1.464(10) . ?
C44B C45B 1.348(12) . ?
C44B C47B 1.532(10) . ?
C44C C45C 1.359(14) . ?
C44C C47C 1.489(13) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.339(10) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.376(11) . ?
C45C H45C 0.9300 . ?
C45C C46C 1.357(14) . ?
C46A H46A 0.9300 . ?
C46B H46B 0.9300 . ?
C46C H46C 0.9300 . ?
C47A O48A 1.313(11) . ?
C47A O49A 1.232(10) . ?
C47B O48B 1.254(11) . ?
C47B O49B 1.288(11) . ?
C47C O48C 1.237(9) . ?
C47C O49C 1.225(9) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
Au4B Cl5B 2.23(4) . ?

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 O49B 78.31(18) 1_655 3_766 ?
O28A Mn1 N12A 162.4(2) . 1_655 ?
O28A Mn1 N32A 86.07(18) . 1_655 ?
O28A Mn1 O48B 100.64(17) . 3_766 ?
O28A Mn1 O49B 93.95(19) . 3_766 ?
N32A Mn1 N12A 80.19(17) 1_655 1_655 ?
N32A Mn1 O49B 101.8(2) 1_655 3_766 ?
O48B Mn1 N12A 88.51(17) 3_766 1_655 ?
O48B Mn1 N32A 158.1(2) 3_766 1_655 ?
O48B Mn1 O49B 57.2(2) 3_766 3_766 ?
O48C Mn1 N12A 96.5(2) 2_646 1_655 ?
O48C Mn1 O28A 96.3(2) 2_646 . ?
O48C Mn1 N32A 98.0(2) 2_646 1_655 ?
O48C Mn1 O48B 101.9(2) 2_646 3_766 ?
O48C Mn1 O49B 158.20(18) 2_646 3_766 ?
H1AA C1A H1AB 108.0 . . ?
N11A C1A H1AA 109.4 . . ?
N11A C1A H1AB 109.4 . . ?
N31A C1A H1AA 109.4 . . ?
N31A C1A H1AB 109.4 . . ?
N31A C1A N11A 111.1(6) . . ?
H1BA C1B H1BB 108.0 . . ?
N11B C1B H1BA 109.3 . . ?
N11B C1B H1BB 109.3 . . ?
N11B C1B N31B 111.5(6) . . ?
N31B C1B H1BA 109.3 . . ?
N31B C1B H1BB 109.3 . . ?
O28C Mn2 O48A 87.4(2) . 3_567 ?
O28C Mn2 O48B 96.7(2) . 3_766 ?
O28C Mn2 O49C 176.6(3) . 2_646 ?
O29A Mn2 O28C 85.5(3) . . ?
O29A Mn2 O48A 90.24(19) . 3_567 ?
O29A Mn2 O48B 87.7(2) . 3_766 ?
O29A Mn2 O49C 96.1(3) . 2_646 ?
O29B Mn2 O28C 92.0(3) . . ?
O29B Mn2 O29A 177.2(3) . . ?
O29B Mn2 O48A 90.9(2) . 3_567 ?
O29B Mn2 O48B 91.4(2) . 3_766 ?
O29B Mn2 O49C 86.4(3) . 2_646 ?
O48B Mn2 O48A 175.29(17) 3_766 3_567 ?
O49C Mn2 O48A 89.7(2) 2_646 3_567 ?
O49C Mn2 O48B 86.4(2) 2_646 3_766 ?
N12B Mn3 O49A 76.05(18) 1_455 3_567 ?
O28B Mn3 N12B 157.6(2) . 1_455 ?
O28B Mn3 N32B 88.45(17) . 1_455 ?
O28B Mn3 O48A 100.19(16) . 3_567 ?
O28B Mn3 O49A 90.95(18) . 3_567 ?
O29C Mn3 N12B 90.5(2) . 1_455 ?
O29C Mn3 O28B 109.1(2) . . ?
O29C Mn3 N32B 94.4(2) . 1_455 ?
O29C Mn3 O48A 96.3(2) . 3_567 ?
O29C Mn3 O49A 149.42(18) . 3_567 ?
N32B Mn3 N12B 79.10(17) 1_455 1_455 ?
N32B Mn3 O49A 109.4(2) 1_455 3_567 ?
O48A Mn3 N12B 87.89(16) 3_567 1_455 ?
O48A Mn3 N32B 163.2(2) 3_567 1_455 ?
O48A Mn3 O49A 56.5(2) 3_567 3_567 ?
N12C Au4 Cl5 174.6(2) . . ?
N12A N11A C1A 118.1(5) . . ?
N12A N11A C15A 111.8(6) . . ?
C15A N11A C1A 130.1(6) . . ?
N12B N11B C1B 117.2(5) . . ?
N12B N11B C15B 113.4(5) . . ?
C15B N11B C1B 129.2(6) . . ?
N12C N11C C15C 108.0 . . ?
C1C N11C N12C 118.5(10) . . ?
C1C N11C C15C 132.9(10) . . ?
N11C N12C Au4 124.8(5) . . ?
N11C N12C C13C 108.0 . . ?
C13C N12C Au4 126.7(5) . . ?
C13C N12C Au4B 111.1(5) . . ?
N12C C13C C14C 108.0 . . ?
C16C C13C N12C 123.2(7) . . ?
C16C C13C C14C 127.6(7) . . ?
C13C C14C C21C 129.8(7) . . ?
C15C C14C C13C 108.0 . . ?
C15C C14C C21C 122.0(6) . . ?
N11C C15C C17C 118.0(8) . . ?
C14C C15C N11C 108.0 . . ?
C14C C15C C17C 133.5(8) . . ?
N11A N12A Mn1 122.0(4) . 1_455 ?
N11A N12A C13A 106.3(4) . . ?
C13A N12A Mn1 131.4(4) . 1_455 ?
N11B N12B Mn3 120.3(3) . 1_655 ?
N11B N12B C13B 106.1(4) . . ?
C13B N12B Mn3 133.6(5) . 1_655 ?
N12A C13A C14A 109.6(6) . . ?
N12A C13A C16A 122.0(5) . . ?
C14A C13A C16A 128.4(6) . . ?
N12B C13B C14B 110.5(6) . . ?
N12B C13B C16B 121.8(5) . . ?
C14B C13B C16B 127.7(5) . . ?
C13A C14A C21A 129.4(6) . . ?
C15A C14A C13A 105.1(5) . . ?
C15A C14A C21A 125.1(6) . . ?
C13B C14B C21B 128.3(6) . . ?
C15B C14B C13B 105.0(5) . . ?
C15B C14B C21B 126.6(6) . . ?
N11A C15A C14A 107.1(6) . . ?
N11A C15A C17A 119.9(8) . . ?
C14A C15A C17A 132.5(6) . . ?
N11B C15B C14B 105.0(6) . . ?
N11B C15B C17B 123.6(6) . . ?
C14B C15B C17B 130.9(5) . . ?
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 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13B C16B H16G 109.5 . . ?
C13B C16B H16H 109.5 . . ?
C13B C16B H16I 109.5 . . ?
H16G C16B H16H 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C13C C16C H16J 109.5 . . ?
C13C C16C H16K 109.5 . . ?
C13C C16C H16L 109.5 . . ?
H16J C16C H16K 109.5 . . ?
H16J C16C H16L 109.5 . . ?
H16K C16C H16L 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 . . ?
H17J C17C H17K 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
C22A C21A C14A 120.3(6) . . ?
C22A C21A C26A 119.2(6) . . ?
C26A C21A C14A 120.5(6) . . ?
C22B C21B C14B 120.0(5) . . ?
C26B C21B C14B 123.1(5) . . ?
C26B C21B C22B 116.8(5) . . ?
C22C C21C C14C 118.7(8) . . ?
C26C C21C C14C 121.8(8) . . ?
C26C C21C C22C 119.1(9) . . ?
C21A C22A H22A 120.6 . . ?
C21A C22A C23A 118.8(6) . . ?
C23A C22A H22A 120.6 . . ?
C21B C22B H22B 118.8 . . ?
C21B C22B C23B 122.4(5) . . ?
C23B C22B H22B 118.8 . . ?
C21C C22C H22C 120.6 . . ?
C23C C22C C21C 118.8(9) . . ?
C23C C22C H22C 120.6 . . ?
C22A C23A H23A 118.4 . . ?
C24A C23A C22A 123.3(6) . . ?
C24A C23A H23A 118.4 . . ?
C22B C23B H23B 120.9 . . ?
C22B C23B C24B 118.1(5) . . ?
C24B C23B H23B 120.9 . . ?
C22C C23C H23C 118.7 . . ?
C22C C23C C24C 122.5(8) . . ?
C24C C23C H23C 118.7 . . ?
C23A C24A C25A 117.9(5) . . ?
C23A C24A C27A 125.1(6) . . ?
C25A C24A C27A 116.8(6) . . ?
C23B C24B C27B 119.4(5) . . ?
C25B C24B C23B 118.4(5) . . ?
C25B C24B C27B 122.3(6) . . ?
C23C C24C C25C 118.3(8) . . ?
C23C C24C C27C 121.2(7) . . ?
C25C C24C C27C 120.4(8) . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A C24A 118.6(6) . . ?
C26A C25A H25A 120.7 . . ?
C24B C25B H25B 118.8 . . ?
C26B C25B C24B 122.4(6) . . ?
C26B C25B H25B 118.8 . . ?
C24C C25C H25C 120.2 . . ?
C26C C25C C24C 119.6(8) . . ?
C26C C25C H25C 120.2 . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A C21A 121.8(6) . . ?
C25A C26A H26A 119.1 . . ?
C21B C26B H26B 119.1 . . ?
C25B C26B C21B 121.9(6) . . ?
C25B C26B H26B 119.1 . . ?
C21C C26C H26C 119.5 . . ?
C25C C26C C21C 121.1(7) . . ?
C25C C26C H26C 119.5 . . ?
O28A C27A C24A 116.0(6) . . ?
O29A C27A C24A 119.2(6) . . ?
O29A C27A O28A 124.8(5) . . ?
O28B C27B C24B 120.0(6) . . ?
O28B C27B O29B 126.0(5) . . ?
O29B C27B C24B 113.9(6) . . ?
O28C C27C C24C 115.5(9) . . ?
O29C C27C C24C 118.0(7) . . ?
O29C C27C O28C 126.5(9) . . ?
C27A O28A Mn1 126.2(4) . . ?
C27B O28B Mn3 126.6(4) . . ?
C27C O28C Mn2 143.7(6) . . ?
C27A O29A Mn2 144.2(5) . . ?
C27B O29B Mn2 143.5(4) . . ?
C27C O29C Mn3 125.0(5) . . ?
N32A N31A C1A 117.0(5) . . ?
C35A N31A C1A 131.3(5) . . ?
C35A N31A N32A 111.7(5) . . ?
N32B N31B C1B 114.4(5) . . ?
C35B N31B C1B 131.9(5) . . ?
C35B N31B N32B 112.6(5) . . ?
C35C N31C N32C 109.3(13) . . ?
C35C N31C C1C 125.9(13) . . ?
N32C N31C C1C 124.5(12) . . ?
N31C C35C C37C 122.5(14) . . ?
C34C C35C N31C 102.7(12) . . ?
C34C C35C C37C 133.6(15) . . ?
C35C C34C C33C 112.0(14) . . ?
C35C C34C C41C 123.1(12) . . ?
C33C C34C C41C 124.9(14) . . ?
N31A N32A Mn1 123.2(3) . 1_455 ?
C33A N32A Mn1 129.7(5) . 1_455 ?
C33A N32A N31A 105.4(5) . . ?
N31B N32B Mn3 123.7(3) . 1_655 ?
C33B N32B Mn3 126.7(5) . 1_655 ?
C33B N32B N31B 106.2(5) . . ?
C34C C33C C36C 134.0(17) . . ?
N32C C33C C34C 111.5(14) . . ?
N32C C33C C36C 114.4(16) . . ?
C33A C34A C41A 124.9(6) . . ?
C35A C34A C33A 104.5(5) . . ?
C35A C34A C41A 130.1(6) . . ?
N32A C33A C34A 110.5(6) . . ?
N32A C33A C36A 120.8(6) . . ?
C34A C33A C36A 128.7(6) . . ?
N32B C33B C34B 110.3(6) . . ?
N32B C33B C36B 121.7(5) . . ?
C34B C33B C36B 128.0(6) . . ?
C33C N32C N31C 104.5(12) . . ?
C33B C34B C41B 125.5(6) . . ?
C35B C34B C33B 104.0(6) . . ?
C35B C34B C41B 130.5(6) . . ?
N31A C35A C34A 107.5(6) . . ?
N31A C35A C37A 124.6(6) . . ?
C34A C35A C37A 127.6(6) . . ?
N31B C35B C34B 106.9(6) . . ?
N31B C35B C37B 125.2(6) . . ?
C34B C35B C37B 127.8(6) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33C C36C H36I 109.5 . . ?
C33C C36C H36J 109.5 . . ?
C33C C36C H36K 109.5 . . ?
H36I C36C H36J 109.5 . . ?
H36I C36C H36K 109.5 . . ?
H36J C36C H36K 109.5 . . ?
H36L C36C H36G 109.5 . . ?
H36L C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35B C37B H37G 109.5 . . ?
C35B C37B H37H 109.5 . . ?
C35B C37B H37I 109.5 . . ?
H37G C37B H37H 109.5 . . ?
H37G C37B H37I 109.5 . . ?
H37H C37B H37I 109.5 . . ?
C35C C37C H37J 109.5 . . ?
C35C C37C H37K 109.5 . . ?
C35C C37C H37L 109.5 . . ?
H37J C37C H37K 109.5 . . ?
H37J C37C H37L 109.5 . . ?
H37K C37C H37L 109.5 . . ?
C42A C41A C34A 123.5(7) . . ?
C42A C41A C46A 117.0(6) . . ?
C46A C41A C34A 119.4(7) . . ?
C42B C41B C34B 118.9(7) . . ?
C42B C41B C46B 119.3(7) . . ?
C46B C41B C34B 121.8(8) . . ?
C42C C41C C34C 110.2(13) . . ?
C46C C41C C34C 119.2(12) . . ?
C46C C41C C42C 130.6(13) . . ?
C41A C42A H42A 118.7 . . ?
C43A C42A C41A 122.7(8) . . ?
C43A C42A H42A 118.7 . . ?
C41B C42B H42B 119.3 . . ?
C41B C42B C43B 121.3(7) . . ?
C43B C42B H42B 119.3 . . ?
C41C C42C H42C 123.5 . . ?
C43C C42C C41C 113.0(12) . . ?
C43C C42C H42C 123.5 . . ?
C42A C43A H43A 119.4 . . ?
C42A C43A C44A 121.3(8) . . ?
C44A C43A H43A 119.4 . . ?
C42B C43B H43B 120.8 . . ?
C44B C43B C42B 118.4(9) . . ?
C44B C43B H43B 120.8 . . ?
C42C C43C H43C 120.9 . . ?
C44C C43C C42C 118.3(11) . . ?
C44C C43C H43C 120.9 . . ?
C43A C44A C45A 116.6(7) . . ?
C43A C44A C47A 122.2(9) . . ?
C45A C44A C47A 121.2(8) . . ?
C43B C44B C47B 117.0(9) . . ?
C45B C44B C43B 119.2(7) . . ?
C45B C44B C47B 123.7(8) . . ?
C43C C44C C47C 121.3(8) . . ?
C45C C44C C43C 118.3(11) . . ?
C45C C44C C47C 120.3(10) . . ?
C44A C45A H45A 119.1 . . ?
C46A C45A C44A 121.7(7) . . ?
C46A C45A H45A 119.1 . . ?
C44B C45B H45B 118.6 . . ?
C44B C45B C46B 122.8(8) . . ?
C46B C45B H45B 118.6 . . ?
C44C C45C H45C 115.0 . . ?
C46C C45C C44C 130.0(14) . . ?
C46C C45C H45C 115.0 . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A C41A 120.7(8) . . ?
C45A C46A H46A 119.7 . . ?
C41B C46B H46B 120.7 . . ?
C45B C46B C41B 118.6(9) . . ?
C45B C46B H46B 120.7 . . ?
C41C C46C C45C 109.6(14) . . ?
C41C C46C H46C 125.2 . . ?
C45C C46C H46C 125.2 . . ?
O48A C47A C44A 115.9(8) . . ?
O49A C47A C44A 123.3(10) . . ?
O49A C47A O48A 120.6(7) . . ?
O48B C47B C44B 119.9(8) . . ?
O48B C47B O49B 122.8(7) . . ?
O49B C47B C44B 117.2(10) . . ?
O48C C47C C44C 121.4(8) . . ?
O49C C47C C44C 115.4(8) . . ?
O49C C47C O48C 123.2(9) . . ?
Mn3 O48A Mn2 108.1(2) 3_567 3_567 ?
C47A O48A Mn2 133.4(4) . 3_567 ?
C47A O48A Mn3 97.2(4) . 3_567 ?
Mn1 O48B Mn2 107.6(2) 3_766 3_766 ?
C47B O48B Mn1 95.8(4) . 3_766 ?
C47B O48B Mn2 133.5(4) . 3_766 ?
C47C O48C Mn1 124.9(6) . 2_656 ?
C47A O49A Mn3 84.9(5) . 3_567 ?
C47B O49B Mn1 84.0(6) . 3_766 ?
C47C O49C Mn2 150.6(7) . 2_656 ?
N11C C1C N31C 103.7(15) . . ?
N11C C1C H1CA 111.0 . . ?
N11C C1C H1CB 111.0 . . ?
N31C C1C H1CA 111.0 . . ?
N31C C1C H1CB 111.0 . . ?
H1CA C1C H1CB 109.0 . . ?
Cl5B Au4B N12C 160.0(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
Mn1 N12A C13A C14A -170.8(5) 1_455 . . . ?
Mn1 N12A C13A C16A 9.5(11) 1_455 . . . ?
Mn1 N32A C33A C34A 169.7(5) 1_455 . . . ?
Mn1 N32A C33A C36A -9.8(11) 1_455 . . . ?
C1A N11A N12A Mn1 -7.0(8) . . . 1_455 ?
C1A N11A N12A C13A 178.8(6) . . . . ?
C1A N11A C15A C14A 179.8(6) . . . . ?
C1A N11A C15A C17A -7.3(12) . . . . ?
C1A N31A N32A Mn1 9.1(8) . . . 1_455 ?
C1A N31A N32A C33A 175.6(6) . . . . ?
C1A N31A C35A C34A -179.1(7) . . . . ?
C1A N31A C35A C37A 6.9(11) . . . . ?
C1B N11B N12B Mn3 -0.5(7) . . . 1_655 ?
C1B N11B N12B C13B 176.5(5) . . . . ?
C1B N11B C15B C14B -175.4(6) . . . . ?
C1B N11B C15B C17B 11.7(11) . . . . ?
C1B N31B N32B Mn3 -11.5(7) . . . 1_655 ?
C1B N31B N32B C33B -171.8(6) . . . . ?
C1B N31B C35B C34B 168.1(7) . . . . ?
C1B N31B C35B C37B -13.0(11) . . . . ?
Mn3 N12B C13B C14B 175.4(4) 1_655 . . . ?
Mn3 N12B C13B C16B -4.4(10) 1_655 . . . ?
Mn3 N32B C33B C34B -156.7(5) 1_655 . . . ?
Mn3 N32B C33B C36B 21.2(10) 1_655 . . . ?
Au4 N12C C13C C14C 172.2(6) . . . . ?
Au4 N12C C13C C16C 4.1(9) . . . . ?
N11A C1A N31A N32A -69.3(7) . . . . ?
N11A C1A N31A C35A 106.0(8) . . . . ?
N11A N12A C13A C14A 2.7(8) . . . . ?
N11A N12A C13A C16A -177.1(8) . . . . ?
N11B C1B N31B N32B 74.4(7) . . . . ?
N11B C1B N31B C35B -92.2(9) . . . . ?
N11B N12B C13B C14B -1.0(7) . . . . ?
N11B N12B C13B C16B 179.2(6) . . . . ?
N11C N12C C13C C14C 0.0 . . . . ?
N11C N12C C13C C16C -168.2(9) . . . . ?
N12C N11C C15C C14C 0.0 . . . . ?
N12C N11C C15C C17C -172.5(11) . . . . ?
N12C N11C C1C N31C 85.5(13) . . . . ?
N12C C13C C14C C15C 0.0 . . . . ?
N12C C13C C14C C21C 175.1(8) . . . . ?
C13C C14C C15C N11C 0.0 . . . . ?
C13C C14C C15C C17C 170.9(14) . . . . ?
C13C C14C C21C C22C -109.1(9) . . . . ?
C13C C14C C21C C26C 64.9(12) . . . . ?
C14C C21C C22C C23C 179.5(8) . . . . ?
C14C C21C C26C C25C 176.9(8) . . . . ?
C15C N11C N12C Au4 -172.4(5) . . . . ?
C15C N11C N12C C13C 0.0 . . . . ?
C15C N11C C1C N31C -84.8(14) . . . . ?
C15C C14C C21C C22C 65.5(10) . . . . ?
C15C C14C C21C C26C -120.5(8) . . . . ?
N12A N11A C15A C14A 0.9(9) . . . . ?
N12A N11A C15A C17A 173.8(7) . . . . ?
N12A C13A C14A C15A -2.1(9) . . . . ?
N12A C13A C14A C21A -175.6(8) . . . . ?
N12B N11B C15B C14B -0.6(7) . . . . ?
N12B N11B C15B C17B -173.5(6) . . . . ?
N12B C13B C14B C15B 0.6(7) . . . . ?
N12B C13B C14B C21B -176.2(6) . . . . ?
C13A C14A C15A N11A 0.7(9) . . . . ?
C13A C14A C15A C17A -170.9(10) . . . . ?
C13A C14A C21A C22A -138.2(10) . . . . ?
C13A C14A C21A C26A 40.2(14) . . . . ?
C13B C14B C15B N11B 0.0(7) . . . . ?
C13B C14B C15B C17B 172.2(8) . . . . ?
C13B C14B C21B C22B 136.0(8) . . . . ?
C13B C14B C21B C26B -41.3(11) . . . . ?
C14A C21A C22A C23A -174.8(9) . . . . ?
C14A C21A C26A C25A 175.9(8) . . . . ?
C14B C21B C22B C23B -178.4(7) . . . . ?
C14B C21B C26B C25B 177.6(8) . . . . ?
C15A N11A N12A Mn1 172.0(4) . . . 1_455 ?
C15A N11A N12A C13A -2.3(8) . . . . ?
C15A C14A C21A C22A 49.5(13) . . . . ?
C15A C14A C21A C26A -132.1(9) . . . . ?
C15B N11B N12B Mn3 -176.0(4) . . . 1_655 ?
C15B N11B N12B C13B 1.0(7) . . . . ?
C15B C14B C21B C22B -40.2(11) . . . . ?
C15B C14B C21B C26B 142.5(8) . . . . ?
C16A C13A C14A C15A 177.6(9) . . . . ?
C16A C13A C14A C21A 4.1(15) . . . . ?
C16B C13B C14B C15B -179.6(7) . . . . ?
C16B C13B C14B C21B 3.6(12) . . . . ?
C16C C13C C14C C15C 167.5(9) . . . . ?
C16C C13C C14C C21C -17.4(11) . . . . ?
C21A C14A C15A N11A 174.6(7) . . . . ?
C21A C14A C15A C17A 2.9(15) . . . . ?
C21A C22A C23A C24A -1.8(15) . . . . ?
C21B C14B C15B N11B 176.9(6) . . . . ?
C21B C14B C15B C17B -10.9(12) . . . . ?
C21B C22B C23B C24B 2.1(12) . . . . ?
C21C C14C C15C N11C -175.6(7) . . . . ?
C21C C14C C15C C17C -4.7(15) . . . . ?
C21C C22C C23C C24C -0.6(14) . . . . ?
C22A C21A C26A C25A -5.6(14) . . . . ?
C22A C23A C24A C25A -4.2(14) . . . . ?
C22A C23A C24A C27A 178.9(9) . . . . ?
C22B C21B C26B C25B 0.2(13) . . . . ?
C22B C23B C24B C25B -2.6(12) . . . . ?
C22B C23B C24B C27B 178.3(7) . . . . ?
C22C C21C C26C C25C -9.1(13) . . . . ?
C22C C23C C24C C25C -0.6(12) . . . . ?
C22C C23C C24C C27C 175.7(8) . . . . ?
C23A C24A C25A C26A 5.3(13) . . . . ?
C23A C24A C27A O28A -13.8(13) . . . . ?
C23A C24A C27A O29A 165.8(9) . . . . ?
C23B C24B C25B C26B 2.1(13) . . . . ?
C23B C24B C27B O28B 17.0(11) . . . . ?
C23B C24B C27B O29B -162.5(8) . . . . ?
C23C C24C C25C C26C -3.0(10) . . . . ?
C23C C24C C27C O28C 12.4(9) . . . . ?
C23C C24C C27C O29C -165.9(7) . . . . ?
C24A C25A C26A C21A -0.4(14) . . . . ?
C24A C27A O28A Mn1 -179.0(5) . . . . ?
C24A C27A O29A Mn2 -161.2(7) . . . . ?
C24B C25B C26B C21B -0.9(14) . . . . ?
C24B C27B O28B Mn3 173.3(5) . . . . ?
C24B C27B O29B Mn2 -166.2(8) . . . . ?
C24C C25C C26C C21C 7.9(11) . . . . ?
C24C C27C O28C Mn2 160.0(6) . . . . ?
C24C C27C O29C Mn3 -177.4(4) . . . . ?
C25A C24A C27A O28A 169.3(8) . . . . ?
C25A C24A C27A O29A -11.1(12) . . . . ?
C25B C24B C27B O28B -162.1(8) . . . . ?
C25B C24B C27B O29B 18.4(12) . . . . ?
C25C C24C C27C O28C -171.5(6) . . . . ?
C25C C24C C27C O29C 10.2(9) . . . . ?
C26A C21A C22A C23A 6.7(14) . . . . ?
C26B C21B C22B C23B -0.8(12) . . . . ?
C26C C21C C22C C23C 5.4(13) . . . . ?
C27A C24A C25A C26A -177.6(8) . . . . ?
C27B C24B C25B C26B -178.8(8) . . . . ?
C27C C24C C25C C26C -179.3(6) . . . . ?
O28A C27A O29A Mn2 18.4(17) . . . . ?
O28B C27B O29B Mn2 14.4(17) . . . . ?
O28C C27C O29C Mn3 4.5(9) . . . . ?
O29A C27A O28A Mn1 1.4(13) . . . . ?
O29B C27B O28B Mn3 -7.3(12) . . . . ?
O29C C27C O28C Mn2 -21.9(12) . . . . ?
N31A C1A N11A N12A 68.2(7) . . . . ?
N31A C1A N11A C15A -110.6(8) . . . . ?
N31A N32A C33A C34A 4.4(8) . . . . ?
N31A N32A C33A C36A -175.1(7) . . . . ?
N31B C1B N11B N12B -66.3(7) . . . . ?
N31B C1B N11B C15B 108.3(7) . . . . ?
N31B N32B C33B C34B 2.7(8) . . . . ?
N31B N32B C33B C36B -179.3(8) . . . . ?
N31C C35C C34C C33C -1(2) . . . . ?
N31C C35C C34C C41C -177.8(15) . . . . ?
C35C N31C N32C C33C 0(2) . . . . ?
C35C N31C C1C N11C -134.9(19) . . . . ?
C35C C34C C33C N32C 1(3) . . . . ?
C35C C34C C33C C36C 179(2) . . . . ?
C35C C34C C41C C42C -35(2) . . . . ?
C35C C34C C41C C46C 144.5(18) . . . . ?
C34C C33C N32C N31C -1(2) . . . . ?
C34C C41C C42C C43C -175.8(11) . . . . ?
C34C C41C C46C C45C 174.0(11) . . . . ?
N32A N31A C35A C34A -3.6(8) . . . . ?
N32A N31A C35A C37A -177.6(7) . . . . ?
N32B N31B C35B C34B 1.2(8) . . . . ?
N32B N31B C35B C37B -179.9(6) . . . . ?
N32B C33B C34B C35B -2.0(8) . . . . ?
N32B C33B C34B C41B 179.2(7) . . . . ?
C33C C34C C41C C42C 148.6(17) . . . . ?
C33C C34C C41C C46C -32(2) . . . . ?
C34A C41A C42A C43A -173.7(7) . . . . ?
C34A C41A C46A C45A 176.0(7) . . . . ?
C33A C34A C35A N31A 5.9(8) . . . . ?
C33A C34A C35A C37A 179.7(8) . . . . ?
C33A C34A C41A C42A 47.5(11) . . . . ?
C33A C34A C41A C46A -130.3(8) . . . . ?
C33B C34B C35B N31B 0.5(8) . . . . ?
C33B C34B C35B C37B -178.4(7) . . . . ?
C33B C34B C41B C42B -48.4(10) . . . . ?
C33B C34B C41B C46B 132.0(8) . . . . ?
N32C N31C C35C C34C 1(2) . . . . ?
N32C N31C C35C C37C -168.1(17) . . . . ?
N32C N31C C1C N11C 39(2) . . . . ?
C34B C41B C42B C43B 175.7(5) . . . . ?
C34B C41B C46B C45B -173.2(5) . . . . ?
C35A N31A N32A Mn1 -167.1(4) . . . 1_455 ?
C35A N31A N32A C33A -0.6(8) . . . . ?
C35A C34A C33A N32A -6.6(9) . . . . ?
C35A C34A C33A C36A 172.9(8) . . . . ?
C35A C34A C41A C42A -123.3(9) . . . . ?
C35A C34A C41A C46A 58.9(11) . . . . ?
C35B N31B N32B Mn3 157.8(4) . . . 1_655 ?
C35B N31B N32B C33B -2.5(7) . . . . ?
C35B C34B C41B C42B 133.1(8) . . . . ?
C35B C34B C41B C46B -46.4(11) . . . . ?
C36B C33B C34B C35B -179.9(8) . . . . ?
C36B C33B C34B C41B 1.4(14) . . . . ?
C36C C33C N32C N31C -179.2(18) . . . . ?
C37C C35C C34C C33C 166(2) . . . . ?
C37C C35C C34C C41C -11(3) . . . . ?
C41A C34A C33A N32A -179.3(7) . . . . ?
C41A C34A C33A C36A 0.2(13) . . . . ?
C41A C34A C35A N31A 178.1(7) . . . . ?
C41A C34A C35A C37A -8.2(13) . . . . ?
C41A C42A C43A C44A -3.9(12) . . . . ?
C41B C34B C35B N31B 179.1(7) . . . . ?
C41B C34B C35B C37B 0.3(13) . . . . ?
C41B C42B C43B C44B -0.2(9) . . . . ?
C41C C34C C33C N32C 177.8(16) . . . . ?
C41C C34C C33C C36C -4(4) . . . . ?
C41C C42C C43C C44C 0.6(16) . . . . ?
C42A C41A C46A C45A -1.9(11) . . . . ?
C42A C43A C44A C45A 1.2(11) . . . . ?
C42A C43A C44A C47A 178.5(7) . . . . ?
C42B C41B C46B C45B 7.2(9) . . . . ?
C42B C43B C44B C45B 2.5(9) . . . . ?
C42B C43B C44B C47B -175.2(5) . . . . ?
C42C C41C C46C C45C -7(2) . . . . ?
C42C C43C C44C C45C -2.9(15) . . . . ?
C42C C43C C44C C47C 172.8(9) . . . . ?
C43A C44A C45A C46A 0.9(11) . . . . ?
C43A C44A C47A O48A -6.3(9) . . . . ?
C43A C44A C47A O49A 168.0(7) . . . . ?
C43B C44B C45B C46B 0.1(9) . . . . ?
C43B C44B C47B O48B 7.8(8) . . . . ?
C43B C44B C47B O49B -173.5(5) . . . . ?
C43C C44C C45C C46C 0.8(19) . . . . ?
C43C C44C C47C O48C 21.4(11) . . . . ?
C43C C44C C47C O49C -159.7(9) . . . . ?
C44A C45A C46A C41A -0.5(12) . . . . ?
C44A C47A O48A Mn2 -72.1(7) . . . 3_567 ?
C44A C47A O48A Mn3 164.5(4) . . . 3_567 ?
C44A C47A O49A Mn3 -165.4(5) . . . 3_567 ?
C44B C45B C46B C41B -5.0(10) . . . . ?
C44B C47B O48B Mn1 -176.6(4) . . . 3_766 ?
C44B C47B O48B Mn2 62.5(7) . . . 3_766 ?
C44B C47B O49B Mn1 177.1(4) . . . 3_766 ?
C44C C45C C46C C41C 4(2) . . . . ?
C44C C47C O48C Mn1 -178.2(5) . . . 2_656 ?
C44C C47C O49C Mn2 166.1(9) . . . 2_656 ?
C45A C44A C47A O48A 170.9(6) . . . . ?
C45A C44A C47A O49A -14.8(10) . . . . ?
C45B C44B C47B O48B -169.7(6) . . . . ?
C45B C44B C47B O49B 9.0(8) . . . . ?
C45C C44C C47C O48C -162.9(8) . . . . ?
C45C C44C C47C O49C 15.9(12) . . . . ?
C46A C41A C42A C43A 4.2(11) . . . . ?
C46B C41B C42B C43B -4.7(10) . . . . ?
C46C C41C C42C C43C 5(2) . . . . ?
C47A C44A C45A C46A -176.4(7) . . . . ?
C47B C44B C45B C46B 177.7(5) . . . . ?
C47C C44C C45C C46C -175.1(13) . . . . ?
O48A C47A O49A Mn3 8.6(5) . . . 3_567 ?
O48B C47B O49B Mn1 -4.3(5) . . . 3_766 ?
O48C C47C O49C Mn2 -15.1(16) . . . 2_656 ?
O49A C47A O48A Mn2 113.4(6) . . . 3_567 ?
O49A C47A O48A Mn3 -9.9(6) . . . 3_567 ?
O49B C47B O48B Mn1 4.7(6) . . . 3_766 ?
O49B C47B O48B Mn2 -116.2(6) . . . 3_766 ?
O49C C47C O48C Mn1 3.1(9) . . . 2_656 ?
C1C N11C N12C Au4 15.1(12) . . . . ?
C1C N11C N12C C13C -172.5(12) . . . . ?
C1C N11C C15C C14C 171.0(14) . . . . ?
C1C N11C C15C C17C -1.5(16) . . . . ?
C1C N31C C35C C34C 175.3(18) . . . . ?
C1C N31C C35C C37C 7(3) . . . . ?
C1C N31C N32C C33C -174.8(18) . . . . ?
Au4B N12C C13C C14C 174.7(5) . . . . ?
Au4B N12C C13C C16C 6.6(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1343 electrons were 
found in a volume of 5253Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.25[C7H8] per Asymmetric Unit 
which account for 1300 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.901 0.534 -0.842 5253.3 1343.2 '26 toluene'

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

# start Validation Reply Form
_vrf_PLAT029_mnmof-aucl          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.938 Why?  
RESPONSE: These crystals are weakly diffracting (needing synchrotron
radiation for data collection).  
;
_vrf_PLAT058_mnmof-aucl          
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this information.
;
_vrf_PLAT059_mnmof-aucl          
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this information.
;
# 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_test_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2100595'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2021-07-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H69 Cl Cu Mn3 N13 O12, 0.5(C2 H3 N)'
_chemical_formula_sum            'C78 H70.50 Cl Cu Mn3 N13.50 O12'
_chemical_formula_weight         1652.78
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.374(3)
_cell_length_b                   32.954(7)
_cell_length_c                   25.956(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90
_cell_volume                     10545(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    128693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.643
_cell_measurement_theta_min      0.787
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            128693
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.643
_diffrn_reflns_theta_min         0.787
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12327
_reflns_number_total             21566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         21566
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1106
_refine_ls_restrained_S_all      1.186
_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          0.3192
_refine_ls_wR_factor_ref         0.3501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C56
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl7) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: H53A(0.25) H53B(0.25) H53C(0.25) H53D(0.25) H53E(0.25) H53F(0.25)
 H56A(0.25) H56B(0.25) H56C(0.25) H56D(0.25) H56E(0.25) H56F(0.25) N60(0.5)
 C61(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
5.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B), C22C(H22C), C23C(H23C),
 C25C(H25C), C26C(H26C), C22D(H22D), C23D(H23D), C25D(H25D), C26D(H26D)
5.c Disordered Me refined with riding coordinates:
 C53(H53A,H53B,H53C,H53D,H53E,H53F), C56(H56A,H56B,H56C,H56D,H56E,H56F)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C36A(H36A,
 H36B,H36C), C37A(H37A,H37B,H37C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F),
 C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C16C(H16G,H16H,H16I), C17C(H17G,
 H17H,H17I), C16D(H16J,H16K,H16L), C17D(H17J,H17K,H17L)
;
_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 0.28327(6) 0.57592(3) 0.69900(3) 0.0543(2) Uani 1 1 d . . . . .
Mn2 Mn 0.49135(6) 0.50702(3) 0.74547(3) 0.0558(3) Uani 1 1 d . . . . .
Mn3 Mn 0.67968(7) 0.43330(3) 0.79889(3) 0.0552(2) Uani 1 1 d . . . . .
Cu4 Cu 0.96381(12) 0.750000 1.03130(5) 0.0901(4) Uani 1 2 d S T P . .
Cl5 Cl 1.1385(2) 0.750000 1.08165(9) 0.0799(6) Uani 1 2 d S T P . .
Cu6 Cu -0.22062(13) 0.250000 0.63370(9) 0.1275(7) Uani 1 2 d S T P . .
Cl7 Cl -0.2329(6) 0.250000 0.7255(4) 0.261(4) Uani 1 2 d S TU P . .
N51 N 0.8433(9) 0.750000 1.0740(4) 0.105(3) Uani 1 2 d S T P . .
C52 C 0.7735(10) 0.750000 1.1021(6) 0.101(4) Uani 1 2 d S T P . .
C53 C 0.7012(13) 0.750000 1.1418(7) 0.140(5) Uani 1 2 d S T P . .
H53A H 0.626236 0.750000 1.126233 0.168 Uiso 0.5 2 calc R U P . .
H53B H 0.713805 0.725719 1.163295 0.168 Uiso 0.25 1 calc R U P . .
H53C H 0.713805 0.774281 1.163295 0.168 Uiso 0.25 1 calc R U P . .
H53D H 0.742994 0.750000 1.175648 0.168 Uiso 0.5 2 calc R U P . .
H53E H 0.655426 0.774281 1.138587 0.168 Uiso 0.25 1 calc R U P . .
H53F H 0.655426 0.725719 1.138587 0.168 Uiso 0.25 1 calc R U P . .
N54 N -0.3533(11) 0.250000 0.5898(6) 0.143(5) Uani 1 2 d S T P . .
C55 C -0.4375(11) 0.250000 0.5671(6) 0.127(5) Uani 1 2 d DS T P . .
C56 C -0.5347(15) 0.250000 0.5326(9) 0.235(12) Uani 1 2 d DS TU P . .
H56A H -0.598134 0.250000 0.552695 0.281 Uiso 0.5 2 calc R U P . .
H56B H -0.536067 0.274281 0.510713 0.281 Uiso 0.25 1 calc R U P . .
H56C H -0.536067 0.225719 0.510713 0.281 Uiso 0.25 1 calc R U P . .
H56D H -0.515378 0.250000 0.496718 0.281 Uiso 0.5 2 calc R U P . .
H56E H -0.577445 0.225719 0.538701 0.281 Uiso 0.25 1 calc R U P . .
H56F H -0.577445 0.274281 0.538701 0.281 Uiso 0.25 1 calc R U P . .
N60 N -0.0121(9) 0.4293(4) 0.9553(4) 0.079(3) Uani 0.5 1 d . . P . .
C61 C 0.0420(10) 0.4566(4) 0.9486(4) 0.064(3) Uani 0.5 1 d . . P . .
C62 C 0.1060(14) 0.4904(5) 0.9405(6) 0.094(5) Uani 0.5 1 d . . P . .
H62A H 0.090107 0.500207 0.904972 0.142 Uiso 0.5 1 calc R U P . .
H62B H 0.182816 0.482973 0.945958 0.142 Uiso 0.5 1 calc R U P . .
H62C H 0.090167 0.511942 0.964803 0.142 Uiso 0.5 1 calc R U P . .
C1A C 0.2278(4) 0.64776(18) 1.1386(2) 0.0583(13) Uani 1 1 d . . . . .
H1AA H 0.288973 0.653757 1.164627 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.203968 0.673663 1.121978 0.070 Uiso 1 1 calc R U . . .
N11A N 0.2648(4) 0.62054(15) 1.09973(16) 0.0578(11) Uani 1 1 d . . . . .
N12A N 0.3104(4) 0.58430(16) 1.11583(17) 0.0627(12) Uani 1 1 d . . . . .
C13A C 0.3308(5) 0.5646(2) 1.0721(2) 0.0644(15) Uani 1 1 d . . . . .
C14A C 0.2975(5) 0.5889(2) 1.0282(2) 0.0645(15) Uani 1 1 d . . . . .
C15A C 0.2557(5) 0.62394(19) 1.0476(2) 0.0629(14) Uani 1 1 d . . . . .
C16A C 0.3840(6) 0.5244(2) 1.0749(2) 0.0795(19) Uani 1 1 d . . . . .
H16A H 0.443144 0.524024 1.052070 0.119 Uiso 1 1 calc R U . . .
H16B H 0.330797 0.503389 1.063834 0.119 Uiso 1 1 calc R U . . .
H16C H 0.413229 0.519010 1.110505 0.119 Uiso 1 1 calc R U . . .
C17A C 0.2130(7) 0.6614(2) 1.0202(2) 0.087(2) Uani 1 1 d . . . . .
H17A H 0.133883 0.659612 1.014106 0.131 Uiso 1 1 calc R U . . .
H17B H 0.244790 0.663917 0.987070 0.131 Uiso 1 1 calc R U . . .
H17C H 0.232364 0.685277 1.041619 0.131 Uiso 1 1 calc R U . . .
C21A C 0.3029(5) 0.5791(2) 0.9731(2) 0.0670(16) Uani 1 1 d . . . . .
C22A C 0.3895(6) 0.5576(2) 0.9548(2) 0.087(2) Uani 1 1 d . . . . .
H22A H 0.446304 0.547882 0.978528 0.105 Uiso 1 1 calc R U . . .
C23A C 0.3927(6) 0.5505(2) 0.9031(2) 0.087(2) Uani 1 1 d . . . . .
H23A H 0.451153 0.535245 0.891628 0.105 Uiso 1 1 calc R U . . .
C24A C 0.3146(5) 0.56468(18) 0.8677(2) 0.0608(14) Uani 1 1 d . . . . .
C25A C 0.2267(6) 0.5847(2) 0.8846(2) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.170257 0.593983 0.860296 0.093 Uiso 1 1 calc R U . . .
C26A C 0.2204(5) 0.5911(2) 0.9365(2) 0.0733(17) Uani 1 1 d . . . . .
H26A H 0.158081 0.604124 0.947668 0.088 Uiso 1 1 calc R U . . .
C27A C 0.3245(5) 0.5584(2) 0.8108(2) 0.0649(15) Uani 1 1 d . . . . .
O28A O 0.3894(4) 0.53124(14) 0.79949(15) 0.0736(11) Uani 1 1 d . . . . .
O29A O 0.2721(3) 0.58108(14) 0.77944(15) 0.0700(11) Uani 1 1 d . . . . .
N31A N 0.1408(3) 0.63095(14) 1.16389(16) 0.0540(10) Uani 1 1 d . . . . .
N32A N 0.1634(4) 0.59913(16) 1.19705(18) 0.0633(12) Uani 1 1 d . . . . .
C33A C 0.0672(5) 0.5858(2) 1.2105(2) 0.0655(15) Uani 1 1 d . . . . .
C34A C -0.0156(5) 0.6080(2) 1.1863(2) 0.0664(15) Uani 1 1 d . . . . .
C35A C 0.0329(4) 0.63640(18) 1.1563(2) 0.0579(13) Uani 1 1 d . . . . .
C36A C 0.0645(6) 0.5501(3) 1.2454(3) 0.091(2) Uani 1 1 d . . . . .
H36A H 0.066801 0.525073 1.225101 0.137 Uiso 1 1 calc R U . . .
H36B H -0.002337 0.550651 1.263123 0.137 Uiso 1 1 calc R U . . .
H36C H 0.127345 0.550932 1.271125 0.137 Uiso 1 1 calc R U . . .
C37A C -0.0156(6) 0.6682(2) 1.1210(3) 0.085(2) Uani 1 1 d . . . . .
H37A H 0.015384 0.694671 1.131170 0.128 Uiso 1 1 calc R U . . .
H37B H -0.094287 0.668854 1.123008 0.128 Uiso 1 1 calc R U . . .
H37C H 0.000130 0.662055 1.085445 0.128 Uiso 1 1 calc R U . . .
C41A C -0.1330(5) 0.60314(19) 1.1901(2) 0.0631(14) Uani 1 1 d . . . . .
C42A C -0.2001(5) 0.6359(2) 1.2002(2) 0.0708(16) Uani 1 1 d . . . . .
H42A H -0.169925 0.662295 1.204548 0.085 Uiso 1 1 calc R U . . .
C43A C -0.3106(5) 0.6301(2) 1.2040(3) 0.0728(16) Uani 1 1 d . . . . .
H43A H -0.355749 0.652562 1.210449 0.087 Uiso 1 1 calc R U . . .
C44A C -0.3550(5) 0.5911(2) 1.1982(2) 0.0641(15) Uani 1 1 d . . . . .
C45A C -0.2893(5) 0.5590(2) 1.1886(2) 0.0714(16) Uani 1 1 d . . . . .
H45A H -0.319849 0.532602 1.184207 0.086 Uiso 1 1 calc R U . . .
C46A C -0.1769(5) 0.5644(2) 1.1850(2) 0.0707(16) Uani 1 1 d . . . . .
H46A H -0.131897 0.541808 1.179205 0.085 Uiso 1 1 calc R U . . .
C47A C -0.4722(5) 0.5845(2) 1.2032(2) 0.0632(14) Uani 1 1 d . . . . .
O48A O -0.5087(3) 0.54823(13) 1.20382(14) 0.0617(10) Uani 1 1 d . . . . .
O49A O -0.5363(3) 0.61472(14) 1.20340(17) 0.0727(11) Uani 1 1 d . . . . .
C1B C 0.8022(5) 0.34397(19) 0.3702(2) 0.0605(14) Uani 1 1 d . . . . .
H1BA H 0.823909 0.318744 0.389010 0.073 Uiso 1 1 calc R U . . .
H1BB H 0.742676 0.337172 0.343620 0.073 Uiso 1 1 calc R U . . .
N11B N 0.7627(4) 0.37368(15) 0.40671(17) 0.0617(12) Uani 1 1 d . . . . .
N12B N 0.7124(4) 0.40739(15) 0.38691(16) 0.0600(11) Uani 1 1 d . . . . .
C13B C 0.6816(5) 0.4276(2) 0.4265(2) 0.0659(15) Uani 1 1 d . . . . .
C14B C 0.7140(5) 0.4062(2) 0.4738(2) 0.0698(16) Uani 1 1 d . . . . .
C15B C 0.7658(5) 0.3723(2) 0.4585(2) 0.0700(16) Uani 1 1 d . . . . .
C16B C 0.6228(6) 0.4660(2) 0.4198(2) 0.0747(17) Uani 1 1 d . . . . .
H16D H 0.580033 0.466159 0.386248 0.112 Uiso 1 1 calc R U . . .
H16E H 0.674646 0.488568 0.421300 0.112 Uiso 1 1 calc R U . . .
H16F H 0.574206 0.469148 0.447487 0.112 Uiso 1 1 calc R U . . .
C17B C 0.8203(7) 0.3383(2) 0.4897(2) 0.087(2) Uani 1 1 d . . . . .
H17D H 0.776968 0.313526 0.484659 0.130 Uiso 1 1 calc R U . . .
H17E H 0.826744 0.345668 0.526408 0.130 Uiso 1 1 calc R U . . .
H17F H 0.892764 0.333646 0.478262 0.130 Uiso 1 1 calc R U . . .
C21B C 0.6925(5) 0.4184(2) 0.5267(2) 0.0683(16) Uani 1 1 d . . . . .
C22B C 0.6694(6) 0.3893(2) 0.5627(2) 0.086(2) Uani 1 1 d . . . . .
H22B H 0.663483 0.361670 0.552560 0.103 Uiso 1 1 calc R U . . .
C23B C 0.6547(6) 0.4002(3) 0.6138(2) 0.086(2) Uani 1 1 d . . . . .
H23B H 0.643116 0.379583 0.638235 0.103 Uiso 1 1 calc R U . . .
C24B C 0.6566(5) 0.4393(2) 0.6289(2) 0.0660(15) Uani 1 1 d . . . . .
C25B C 0.6812(6) 0.4696(2) 0.5930(2) 0.0788(18) Uani 1 1 d . . . . .
H25B H 0.684844 0.497260 0.603139 0.095 Uiso 1 1 calc R U . . .
C26B C 0.6999(6) 0.4586(3) 0.5431(2) 0.088(2) Uani 1 1 d . . . . .
H26B H 0.718066 0.479014 0.519449 0.105 Uiso 1 1 calc R U . . .
C27B C 0.6381(5) 0.4510(2) 0.6829(2) 0.0674(16) Uani 1 1 d . . . . .
O28B O 0.5932(4) 0.48418(14) 0.69039(15) 0.0713(11) Uani 1 1 d . . . . .
O29B O 0.6674(4) 0.42574(15) 0.71759(15) 0.0795(13) Uani 1 1 d . . . . .
N31B N 0.8938(4) 0.35953(15) 0.34500(17) 0.0594(11) Uani 1 1 d . . . . .
N32B N 0.8756(3) 0.39115(15) 0.31155(17) 0.0579(11) Uani 1 1 d . . . . .
C33B C 0.9710(5) 0.40189(19) 0.2978(2) 0.0649(15) Uani 1 1 d . . . . .
C34B C 1.0532(4) 0.37758(18) 0.3232(2) 0.0604(14) Uani 1 1 d . . . . .
C35B C 1.0006(5) 0.35084(19) 0.3530(2) 0.0652(15) Uani 1 1 d . . . . .
C36B C 0.9835(5) 0.4353(2) 0.2599(3) 0.0757(18) Uani 1 1 d . . . . .
H36D H 0.918806 0.436500 0.235394 0.114 Uiso 1 1 calc R U . . .
H36E H 1.047475 0.430091 0.241129 0.114 Uiso 1 1 calc R U . . .
H36F H 0.992407 0.461162 0.278389 0.114 Uiso 1 1 calc R U . . .
C37B C 1.0461(6) 0.3183(2) 0.3886(3) 0.084(2) Uani 1 1 d . . . . .
H37D H 1.052488 0.293028 0.369133 0.125 Uiso 1 1 calc R U . . .
H37E H 0.997724 0.313932 0.416093 0.125 Uiso 1 1 calc R U . . .
H37F H 1.117898 0.326462 0.403968 0.125 Uiso 1 1 calc R U . . .
C41B C 1.1717(4) 0.3811(2) 0.3198(2) 0.0642(15) Uani 1 1 d . . . . .
C42B C 1.2227(5) 0.4186(2) 0.3292(2) 0.0740(17) Uani 1 1 d . . . . .
H42B H 1.181118 0.440856 0.339894 0.089 Uiso 1 1 calc R U . . .
C43B C 1.3295(5) 0.4243(2) 0.3236(2) 0.0646(15) Uani 1 1 d . . . . .
H43B H 1.361208 0.450314 0.329601 0.078 Uiso 1 1 calc R U . . .
C44B C 1.3936(5) 0.3916(2) 0.3089(2) 0.0692(16) Uani 1 1 d . . . . .
C45B C 1.3468(5) 0.3540(2) 0.3009(2) 0.0680(15) Uani 1 1 d . . . . .
H45B H 1.389585 0.331630 0.291807 0.082 Uiso 1 1 calc R U . . .
C46B C 1.2363(5) 0.3488(2) 0.3062(2) 0.0674(15) Uani 1 1 d . . . . .
H46B H 1.204612 0.322775 0.300446 0.081 Uiso 1 1 calc R U . . .
C47B C 1.5098(5) 0.3994(2) 0.3008(2) 0.0663(15) Uani 1 1 d . . . . .
O48B O 1.5430(3) 0.43565(13) 0.29995(14) 0.0616(10) Uani 1 1 d . . . . .
O49B O 1.5738(3) 0.36963(14) 0.29665(16) 0.0709(11) Uani 1 1 d . . . . .
C1C C 1.1024(8) 0.750000 0.9393(5) 0.082(3) Uani 1 2 d S T P . .
H1CA H 1.154413 0.750001 0.912343 0.099 Uiso 1 2 calc R U P . .
H1CB H 1.144605 0.749999 0.973477 0.099 Uiso 1 2 calc R U P . .
N11C N 1.0358(4) 0.71338(17) 0.9342(2) 0.0729(14) Uani 1 1 d . . . . .
N12C N 0.9733(5) 0.7062(2) 0.9765(2) 0.0894(17) Uani 1 1 d . . . . .
C13C C 0.9191(6) 0.6735(3) 0.9609(3) 0.090(2) Uani 1 1 d . . . . .
C14C C 0.9453(6) 0.6591(2) 0.9118(3) 0.0809(19) Uani 1 1 d . . . . .
C15C C 1.0150(6) 0.6866(2) 0.8988(3) 0.091(2) Uani 1 1 d . . . . .
C16C C 0.8384(7) 0.6534(3) 0.9945(3) 0.105(3) Uani 1 1 d . . . . .
H16G H 0.877808 0.636084 1.020488 0.157 Uiso 1 1 calc R U . . .
H16H H 0.787002 0.636857 0.972729 0.157 Uiso 1 1 calc R U . . .
H16I H 0.798790 0.674384 1.011940 0.157 Uiso 1 1 calc R U . . .
C17C C 1.0756(6) 0.6869(3) 0.8492(3) 0.092(2) Uani 1 1 d . . . . .
H17G H 1.041006 0.706498 0.824540 0.138 Uiso 1 1 calc R U . . .
H17H H 1.072761 0.659811 0.833616 0.138 Uiso 1 1 calc R U . . .
H17I H 1.151409 0.694726 0.857831 0.138 Uiso 1 1 calc R U . . .
C21C C 0.8953(5) 0.6235(2) 0.8825(3) 0.0764(18) Uani 1 1 d . . . . .
C22C C 0.8330(6) 0.6297(2) 0.8365(3) 0.091(2) Uani 1 1 d . . . . .
H22C H 0.830279 0.655666 0.820633 0.110 Uiso 1 1 calc R U . . .
C23C C 0.7744(6) 0.5975(2) 0.8138(3) 0.0833(19) Uani 1 1 d . . . . .
H23C H 0.727461 0.602079 0.783416 0.100 Uiso 1 1 calc R U . . .
C24C C 0.7830(5) 0.55934(19) 0.8343(2) 0.0620(14) Uani 1 1 d . . . . .
C25C C 0.8489(5) 0.5539(2) 0.8781(3) 0.0810(19) Uani 1 1 d . . . . .
H25C H 0.855581 0.527552 0.892765 0.097 Uiso 1 1 calc R U . . .
C26C C 0.9064(6) 0.5852(2) 0.9018(3) 0.090(2) Uani 1 1 d . . . . .
H26C H 0.954005 0.580128 0.931803 0.108 Uiso 1 1 calc R U . . .
C27C C 0.7146(5) 0.5252(2) 0.8105(2) 0.0661(15) Uani 1 1 d . . . . .
O28C O 0.6236(3) 0.53598(14) 0.78753(16) 0.0716(11) Uani 1 1 d . . . . .
O29C O 0.7484(3) 0.48997(13) 0.81597(16) 0.0676(10) Uani 1 1 d . . . . .
C1D C -0.0605(11) 0.250000 0.5496(5) 0.105(4) Uani 1 2 d S T P . .
H1DA H -0.013213 0.250001 0.520762 0.126 Uiso 1 2 calc R U P . .
H1DB H -0.136870 0.250000 0.534659 0.126 Uiso 1 2 calc R U P . .
N11D N -0.0405(6) 0.28575(19) 0.5800(3) 0.0912(19) Uani 1 1 d . . . . .
N12D N -0.1116(6) 0.2951(2) 0.6160(3) 0.111(2) Uani 1 1 d . . . . .
C13D C -0.0769(7) 0.3286(2) 0.6395(3) 0.093(2) Uani 1 1 d . . . . .
C14D C 0.0218(6) 0.3427(2) 0.6163(3) 0.090(2) Uani 1 1 d . . . . .
C15D C 0.0401(8) 0.3145(2) 0.5813(3) 0.096(2) Uani 1 1 d . . . . .
C16D C -0.1320(7) 0.3484(3) 0.6806(4) 0.120(3) Uani 1 1 d . . . . .
H16J H -0.209363 0.341594 0.676581 0.180 Uiso 1 1 calc R U . . .
H16K H -0.123078 0.377846 0.678253 0.180 Uiso 1 1 calc R U . . .
H16L H -0.100330 0.338857 0.714315 0.180 Uiso 1 1 calc R U . . .
C17D C 0.1302(8) 0.3117(2) 0.5475(3) 0.105(3) Uani 1 1 d . . . . .
H17J H 0.183064 0.291568 0.561615 0.157 Uiso 1 1 calc R U . . .
H17K H 0.165544 0.338183 0.545747 0.157 Uiso 1 1 calc R U . . .
H17L H 0.101533 0.303386 0.512712 0.157 Uiso 1 1 calc R U . . .
C21D C 0.0831(6) 0.3793(2) 0.6329(3) 0.0804(19) Uani 1 1 d . . . . .
C22D C 0.1902(6) 0.3762(2) 0.6527(3) 0.091(2) Uani 1 1 d . . . . .
H22D H 0.224566 0.350430 0.654936 0.109 Uiso 1 1 calc R U . . .
C23D C 0.2461(6) 0.4098(2) 0.6689(3) 0.0824(19) Uani 1 1 d . . . . .
H23D H 0.318807 0.406823 0.683356 0.099 Uiso 1 1 calc R U . . .
C24D C 0.2010(5) 0.44828(19) 0.6652(2) 0.0640(14) Uani 1 1 d . . . . .
C25D C 0.0938(6) 0.4520(2) 0.6443(3) 0.0803(18) Uani 1 1 d . . . . .
H25D H 0.059822 0.477833 0.641752 0.096 Uiso 1 1 calc R U . . .
C26D C 0.0372(6) 0.4175(2) 0.6272(3) 0.088(2) Uani 1 1 d . . . . .
H26D H -0.034537 0.420113 0.611299 0.106 Uiso 1 1 calc R U . . .
C27D C 0.2624(4) 0.4851(2) 0.6833(2) 0.0601(14) Uani 1 1 d . . . . .
O28D O 0.3628(3) 0.47911(14) 0.70028(16) 0.0714(11) Uani 1 1 d . . . . .
O29D O 0.2171(3) 0.51880(13) 0.68118(14) 0.0636(10) 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 O29A 2.111(4) . ?
Mn1 N12B 2.302(4) 3_666 ?
Mn1 N32B 2.242(4) 3_666 ?
Mn1 O48B 2.181(4) 3_766 ?
Mn1 O49B 2.515(4) 3_766 ?
Mn1 O29D 2.089(4) . ?
Mn2 O28A 2.121(4) . ?
Mn2 O48A 2.246(4) 3_567 ?
Mn2 O28B 2.123(4) . ?
Mn2 O48B 2.248(4) 3_766 ?
Mn2 O28C 2.115(4) . ?
Mn2 O28D 2.106(4) . ?
Mn3 N12A 2.281(5) 3_667 ?
Mn3 N32A 2.211(5) 3_667 ?
Mn3 C47A 2.630(6) 3_567 ?
Mn3 O48A 2.197(4) 3_567 ?
Mn3 O49A 2.374(4) 3_567 ?
Mn3 O29B 2.117(4) . ?
Mn3 O29C 2.084(4) . ?
Cu4 Cl5 2.428(3) . ?
Cu4 N51 1.933(13) . ?
Cu4 N12C 2.037(7) 4_575 ?
Cu4 N12C 2.037(7) . ?
Cu6 Cl7 2.400(11) . ?
Cu6 N54 1.917(12) . ?
Cu6 N12D 2.085(8) . ?
Cu6 N12D 2.085(8) 4_565 ?
N51 C52 1.178(14) . ?
C52 C53 1.421(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
N54 C55 1.152(15) . ?
C55 C56 1.437(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
N60 C61 1.144(16) . ?
C61 C62 1.39(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A N11A 1.453(7) . ?
C1A N31A 1.420(7) . ?
N11A N12A 1.371(7) . ?
N11A C15A 1.353(7) . ?
N12A C13A 1.350(7) . ?
C13A C14A 1.425(8) . ?
C13A C16A 1.478(9) . ?
C14A C15A 1.379(8) . ?
C14A C21A 1.472(8) . ?
C15A C17A 1.499(9) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C22A 1.401(9) . ?
C21A C26A 1.391(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.366(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.358(9) . ?
C24A C25A 1.375(9) . ?
C24A C27A 1.506(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.372(8) . ?
C26A H26A 0.9500 . ?
C27A O28A 1.255(7) . ?
C27A O29A 1.245(7) . ?
N31A N32A 1.370(6) . ?
N31A C35A 1.344(7) . ?
N32A C33A 1.343(7) . ?
C33A C34A 1.368(8) . ?
C33A C36A 1.488(9) . ?
C34A C35A 1.385(8) . ?
C34A C41A 1.473(8) . ?
C35A C37A 1.485(8) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C41A C42A 1.400(9) . ?
C41A C46A 1.389(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.392(9) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.401(9) . ?
C44A C45A 1.371(9) . ?
C44A C47A 1.483(8) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.413(9) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.279(7) . ?
C47A O49A 1.272(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N11B 1.475(7) . ?
C1B N31B 1.449(7) . ?
N11B N12B 1.353(6) . ?
N11B C15B 1.342(7) . ?
N12B C13B 1.308(7) . ?
C13B C14B 1.442(8) . ?
C13B C16B 1.464(9) . ?
C14B C15B 1.363(9) . ?
C14B C21B 1.477(8) . ?
C15B C17B 1.508(8) . ?
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 1.384(10) . ?
C21B C26B 1.392(10) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.401(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.346(10) . ?
C24B C25B 1.416(9) . ?
C24B C27B 1.489(8) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.383(9) . ?
C26B H26B 0.9500 . ?
C27B O28B 1.250(8) . ?
C27B O29B 1.256(7) . ?
N31B N32B 1.363(6) . ?
N31B C35B 1.352(7) . ?
N32B C33B 1.311(7) . ?
C33B C34B 1.412(8) . ?
C33B C36B 1.492(8) . ?
C34B C35B 1.373(8) . ?
C34B C41B 1.481(8) . ?
C35B C37B 1.494(9) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C41B C42B 1.400(9) . ?
C41B C46B 1.395(9) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.354(8) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.409(9) . ?
C44B C45B 1.376(9) . ?
C44B C47B 1.493(8) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.396(8) . ?
C46B H46B 0.9500 . ?
C47B O48B 1.264(8) . ?
C47B O49B 1.272(8) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C N11C 1.462(7) . ?
C1C N11C 1.462(7) 4_575 ?
N11C N12C 1.417(8) . ?
N11C C15C 1.283(9) . ?
N12C C13C 1.314(9) . ?
C13C C14C 1.423(10) . ?
C13C C16C 1.532(11) . ?
C14C C15C 1.315(10) . ?
C14C C21C 1.502(9) . ?
C15C C17C 1.546(11) . ?
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 1.378(9) . ?
C21C C26C 1.361(10) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.388(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.366(9) . ?
C24C C25C 1.352(8) . ?
C24C C27C 1.508(9) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.368(9) . ?
C26C H26C 0.9500 . ?
C27C O28C 1.279(7) . ?
C27C O29C 1.237(8) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D N11D 1.428(9) . ?
C1D N11D 1.428(9) 4_565 ?
N11D N12D 1.372(10) . ?
N11D C15D 1.374(11) . ?
N12D C13D 1.316(10) . ?
C13D C14D 1.480(12) . ?
C13D C16D 1.467(12) . ?
C14D C15D 1.331(11) . ?
C14D C21D 1.471(10) . ?
C15D C17D 1.480(12) . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C21D C22D 1.384(10) . ?
C21D C26D 1.382(10) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.351(10) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.386(9) . ?
C24D C25D 1.396(9) . ?
C24D C27D 1.486(8) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.388(10) . ?
C26D H26D 0.9500 . ?
C27D O28D 1.297(7) . ?
C27D O29D 1.243(7) . ?

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
O29A Mn1 N12B 161.39(18) . 3_666 ?
O29A Mn1 N32B 87.17(17) . 3_666 ?
O29A Mn1 O48B 98.62(16) . 3_766 ?
O29A Mn1 O49B 90.20(16) . 3_766 ?
N12B Mn1 O49B 78.36(16) 3_666 3_766 ?
N32B Mn1 N12B 81.89(16) 3_666 3_666 ?
N32B Mn1 O49B 105.42(17) 3_666 3_766 ?
O48B Mn1 N12B 87.08(16) 3_766 3_666 ?
O48B Mn1 N32B 159.92(17) 3_766 3_666 ?
O48B Mn1 O49B 55.65(15) 3_766 3_766 ?
O29D Mn1 O29A 103.53(17) . . ?
O29D Mn1 N12B 92.42(16) . 3_666 ?
O29D Mn1 N32B 94.94(17) . 3_666 ?
O29D Mn1 O48B 102.28(17) . 3_766 ?
O29D Mn1 O49B 156.03(16) . 3_766 ?
O28A Mn2 O48A 87.14(16) . 3_567 ?
O28A Mn2 O28B 178.56(18) . . ?
O28A Mn2 O48B 86.21(16) . 3_766 ?
O48A Mn2 O48B 173.11(14) 3_567 3_766 ?
O28B Mn2 O48A 94.30(16) . 3_567 ?
O28B Mn2 O48B 92.36(16) . 3_766 ?
O28C Mn2 O28A 88.10(18) . . ?
O28C Mn2 O48A 91.87(16) . 3_567 ?
O28C Mn2 O28B 91.71(18) . . ?
O28C Mn2 O48B 89.69(16) . 3_766 ?
O28D Mn2 O28A 93.93(18) . . ?
O28D Mn2 O48A 90.12(16) . 3_567 ?
O28D Mn2 O28B 86.21(17) . . ?
O28D Mn2 O48B 88.57(16) . 3_766 ?
O28D Mn2 O28C 177.23(17) . . ?
N12A Mn3 C47A 86.23(17) 3_667 3_567 ?
N12A Mn3 O49A 80.38(17) 3_667 3_567 ?
N32A Mn3 N12A 81.77(17) 3_667 3_667 ?
N32A Mn3 C47A 138.1(2) 3_667 3_567 ?
N32A Mn3 O49A 109.29(18) 3_667 3_567 ?
O48A Mn3 N12A 94.19(15) 3_567 3_667 ?
O48A Mn3 N32A 167.13(18) 3_567 3_667 ?
O48A Mn3 C47A 29.01(17) 3_567 3_567 ?
O48A Mn3 O49A 57.88(16) 3_567 3_567 ?
O49A Mn3 C47A 28.88(17) 3_567 3_567 ?
O29B Mn3 N12A 158.5(2) . 3_667 ?
O29B Mn3 N32A 88.77(18) . 3_667 ?
O29B Mn3 C47A 88.10(18) . 3_567 ?
O29B Mn3 O48A 90.80(16) . 3_567 ?
O29B Mn3 O49A 84.66(18) . 3_567 ?
O29C Mn3 N12A 91.96(18) . 3_667 ?
O29C Mn3 N32A 94.74(18) . 3_667 ?
O29C Mn3 C47A 125.76(19) . 3_567 ?
O29C Mn3 O48A 97.63(17) . 3_567 ?
O29C Mn3 O49A 153.24(17) . 3_567 ?
O29C Mn3 O29B 108.10(19) . . ?
N51 Cu4 Cl5 112.7(3) . . ?
N51 Cu4 N12C 119.6(3) . . ?
N51 Cu4 N12C 119.6(3) . 4_575 ?
N12C Cu4 Cl5 105.88(18) 4_575 . ?
N12C Cu4 Cl5 105.88(18) . . ?
N12C Cu4 N12C 90.3(4) 4_575 . ?
N54 Cu6 Cl7 117.8(5) . . ?
N54 Cu6 N12D 114.0(4) . 4_565 ?
N54 Cu6 N12D 114.0(4) . . ?
N12D Cu6 Cl7 108.4(3) . . ?
N12D Cu6 Cl7 108.4(3) 4_565 . ?
N12D Cu6 N12D 90.9(5) 4_565 . ?
C52 N51 Cu4 176.6(11) . . ?
N51 C52 C53 171.9(16) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C55 N54 Cu6 174.3(16) . . ?
N54 C55 C56 172(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
N60 C61 C62 178.7(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H1AA C1A H1AB 107.9 . . ?
N11A C1A H1AA 109.2 . . ?
N11A C1A H1AB 109.2 . . ?
N31A C1A H1AA 109.2 . . ?
N31A C1A H1AB 109.2 . . ?
N31A C1A N11A 112.1(5) . . ?
N12A N11A C1A 118.2(4) . . ?
C15A N11A C1A 129.8(5) . . ?
C15A N11A N12A 111.9(5) . . ?
N11A N12A Mn3 120.3(3) . 3_667 ?
C13A N12A Mn3 134.0(4) . 3_667 ?
C13A N12A N11A 105.4(4) . . ?
N12A C13A C14A 109.9(5) . . ?
N12A C13A C16A 120.4(5) . . ?
C14A C13A C16A 129.7(5) . . ?
C13A C14A C21A 128.4(6) . . ?
C15A C14A C13A 105.7(5) . . ?
C15A C14A C21A 125.9(5) . . ?
N11A C15A C14A 107.1(5) . . ?
N11A C15A C17A 122.5(5) . . ?
C14A C15A C17A 130.2(5) . . ?
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 . . ?
C22A C21A C14A 122.6(5) . . ?
C26A C21A C14A 120.7(5) . . ?
C26A C21A C22A 116.7(5) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.5(6) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A C22A 121.8(6) . . ?
C24A C23A H23A 119.1 . . ?
C23A C24A C25A 119.1(5) . . ?
C23A C24A C27A 120.3(5) . . ?
C25A C24A C27A 120.7(5) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 119.9(6) . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A C21A 121.8(6) . . ?
C25A C26A H26A 119.1 . . ?
O28A C27A C24A 115.8(5) . . ?
O29A C27A C24A 118.6(5) . . ?
O29A C27A O28A 125.6(5) . . ?
C27A O28A Mn2 148.5(4) . . ?
C27A O29A Mn1 121.6(4) . . ?
N32A N31A C1A 117.8(4) . . ?
C35A N31A C1A 131.5(5) . . ?
C35A N31A N32A 109.9(4) . . ?
N31A N32A Mn3 122.1(3) . 3_667 ?
C33A N32A Mn3 128.6(4) . 3_667 ?
C33A N32A N31A 106.0(5) . . ?
N32A C33A C34A 110.5(5) . . ?
N32A C33A C36A 118.9(5) . . ?
C34A C33A C36A 130.5(6) . . ?
C33A C34A C35A 106.0(5) . . ?
C33A C34A C41A 127.9(6) . . ?
C35A C34A C41A 126.1(6) . . ?
N31A C35A C34A 107.5(5) . . ?
N31A C35A C37A 121.9(5) . . ?
C34A C35A C37A 130.6(5) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C42A C41A C34A 122.2(6) . . ?
C46A C41A C34A 118.3(5) . . ?
C46A C41A C42A 119.5(5) . . ?
C41A C42A H42A 119.7 . . ?
C43A C42A C41A 120.7(6) . . ?
C43A C42A H42A 119.7 . . ?
C42A C43A H43A 120.2 . . ?
C42A C43A C44A 119.7(6) . . ?
C44A C43A H43A 120.2 . . ?
C43A C44A C47A 120.1(6) . . ?
C45A C44A C43A 119.7(6) . . ?
C45A C44A C47A 120.1(6) . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 121.0(6) . . ?
C46A C45A H45A 119.5 . . ?
C41A C46A C45A 119.4(6) . . ?
C41A C46A H46A 120.3 . . ?
C45A C46A H46A 120.3 . . ?
C44A C47A Mn3 172.4(4) . 3_567 ?
O48A C47A Mn3 56.4(3) . 3_567 ?
O48A C47A C44A 119.1(5) . . ?
O49A C47A Mn3 64.3(3) . 3_567 ?
O49A C47A C44A 120.1(6) . . ?
O49A C47A O48A 120.7(6) . . ?
Mn3 O48A Mn2 106.65(16) 3_567 3_567 ?
C47A O48A Mn2 138.6(3) . 3_567 ?
C47A O48A Mn3 94.6(4) . 3_567 ?
C47A O49A Mn3 86.8(4) . 3_567 ?
H1BA C1B H1BB 107.9 . . ?
N11B C1B H1BA 109.3 . . ?
N11B C1B H1BB 109.3 . . ?
N31B C1B H1BA 109.3 . . ?
N31B C1B H1BB 109.3 . . ?
N31B C1B N11B 111.7(5) . . ?
N12B N11B C1B 117.9(4) . . ?
C15B N11B C1B 129.8(5) . . ?
C15B N11B N12B 112.3(5) . . ?
N11B N12B Mn1 121.1(3) . 3_666 ?
C13B N12B Mn1 132.2(4) . 3_666 ?
C13B N12B N11B 106.0(4) . . ?
N12B C13B C14B 110.0(6) . . ?
N12B C13B C16B 121.5(5) . . ?
C14B C13B C16B 128.5(5) . . ?
C13B C14B C21B 126.8(6) . . ?
C15B C14B C13B 104.8(5) . . ?
C15B C14B C21B 128.4(6) . . ?
N11B C15B C14B 107.0(5) . . ?
N11B C15B C17B 122.3(5) . . ?
C14B C15B C17B 130.7(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 . . ?
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 120.2(6) . . ?
C22B C21B C26B 117.7(6) . . ?
C26B C21B C14B 122.0(6) . . ?
C21B C22B H22B 119.6 . . ?
C21B C22B C23B 120.8(7) . . ?
C23B C22B H22B 119.6 . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B C22B 121.4(7) . . ?
C24B C23B H23B 119.3 . . ?
C23B C24B C25B 118.7(6) . . ?
C23B C24B C27B 121.4(6) . . ?
C25B C24B C27B 119.8(6) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B C24B 119.7(7) . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B H26B 119.3 . . ?
C25B C26B C21B 121.5(7) . . ?
C25B C26B H26B 119.3 . . ?
O28B C27B C24B 118.6(6) . . ?
O28B C27B O29B 124.9(6) . . ?
O29B C27B C24B 116.5(6) . . ?
C27B O28B Mn2 135.4(4) . . ?
C27B O29B Mn3 129.0(4) . . ?
N32B N31B C1B 117.7(4) . . ?
C35B N31B C1B 130.4(5) . . ?
C35B N31B N32B 111.5(4) . . ?
N31B N32B Mn1 122.9(3) . 3_666 ?
C33B N32B Mn1 129.6(4) . 3_666 ?
C33B N32B N31B 106.1(4) . . ?
N32B C33B C34B 110.4(5) . . ?
N32B C33B C36B 121.7(6) . . ?
C34B C33B C36B 127.9(5) . . ?
C33B C34B C41B 127.2(5) . . ?
C35B C34B C33B 105.7(5) . . ?
C35B C34B C41B 127.1(5) . . ?
N31B C35B C34B 106.3(5) . . ?
N31B C35B C37B 124.0(6) . . ?
C34B C35B C37B 129.7(6) . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C42B C41B C34B 119.6(6) . . ?
C46B C41B C34B 123.2(6) . . ?
C46B C41B C42B 117.2(5) . . ?
C41B C42B H42B 118.9 . . ?
C43B C42B C41B 122.2(6) . . ?
C43B C42B H42B 118.9 . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0(6) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C47B 118.5(6) . . ?
C45B C44B C43B 119.3(6) . . ?
C45B C44B C47B 122.1(6) . . ?
C44B C45B H45B 120.0 . . ?
C44B C45B C46B 119.9(6) . . ?
C46B C45B H45B 120.0 . . ?
C41B C46B C45B 121.2(6) . . ?
C41B C46B H46B 119.4 . . ?
C45B C46B H46B 119.4 . . ?
O48B C47B C44B 118.9(6) . . ?
O48B C47B O49B 121.4(5) . . ?
O49B C47B C44B 119.6(6) . . ?
Mn1 O48B Mn2 107.17(17) 3_766 3_766 ?
C47B O48B Mn1 99.0(4) . 3_766 ?
C47B O48B Mn2 139.2(4) . 3_766 ?
C47B O49B Mn1 83.5(4) . 3_766 ?
H1CA C1C H1CB 108.0 . . ?
N11C C1C H1CA 109.4 . . ?
N11C C1C H1CA 109.4 4_575 . ?
N11C C1C H1CB 109.4 . . ?
N11C C1C H1CB 109.4 4_575 . ?
N11C C1C N11C 111.3(7) . 4_575 ?
N12C N11C C1C 114.1(7) . . ?
C15C N11C C1C 135.3(8) . . ?
C15C N11C N12C 110.5(6) . . ?
N11C N12C Cu4 119.4(5) . . ?
C13C N12C Cu4 137.5(6) . . ?
C13C N12C N11C 101.3(6) . . ?
N12C C13C C14C 113.6(7) . . ?
N12C C13C C16C 121.2(7) . . ?
C14C C13C C16C 125.1(7) . . ?
C13C C14C C21C 126.8(7) . . ?
C15C C14C C13C 101.8(7) . . ?
C15C C14C C21C 131.2(8) . . ?
N11C C15C C14C 112.8(8) . . ?
N11C C15C C17C 120.6(7) . . ?
C14C C15C C17C 126.5(8) . . ?
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 119.9(6) . . ?
C26C C21C C14C 120.9(6) . . ?
C26C C21C C22C 119.2(6) . . ?
C21C C22C H22C 120.4 . . ?
C21C C22C C23C 119.2(7) . . ?
C23C C22C H22C 120.4 . . ?
C22C C23C H23C 119.4 . . ?
C24C C23C C22C 121.1(7) . . ?
C24C C23C H23C 119.4 . . ?
C23C C24C C27C 120.4(5) . . ?
C25C C24C C23C 118.0(6) . . ?
C25C C24C C27C 121.5(6) . . ?
C24C C25C H25C 118.9 . . ?
C24C C25C C26C 122.2(7) . . ?
C26C C25C H25C 118.9 . . ?
C21C C26C C25C 120.0(6) . . ?
C21C C26C H26C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
O28C C27C C24C 115.1(6) . . ?
O29C C27C C24C 118.8(5) . . ?
O29C C27C O28C 126.1(6) . . ?
C27C O28C Mn2 136.6(4) . . ?
C27C O29C Mn3 133.5(4) . . ?
H1DA C1D H1DB 108.0 . . ?
N11D C1D H1DA 109.4 . . ?
N11D C1D H1DA 109.4 4_565 . ?
N11D C1D H1DB 109.4 4_565 . ?
N11D C1D H1DB 109.4 . . ?
N11D C1D N11D 111.2(9) . 4_565 ?
N12D N11D C1D 118.0(9) . . ?
N12D N11D C15D 109.6(7) . . ?
C15D N11D C1D 132.4(10) . . ?
N11D N12D Cu6 117.1(5) . . ?
C13D N12D Cu6 133.5(8) . . ?
C13D N12D N11D 107.5(8) . . ?
N12D C13D C14D 108.8(8) . . ?
N12D C13D C16D 123.7(9) . . ?
C16D C13D C14D 127.4(7) . . ?
C15D C14D C13D 104.7(7) . . ?
C15D C14D C21D 131.2(9) . . ?
C21D C14D C13D 124.1(8) . . ?
N11D C15D C17D 121.6(8) . . ?
C14D C15D N11D 109.4(9) . . ?
C14D C15D C17D 129.0(8) . . ?
C13D C16D H16J 109.5 . . ?
C13D C16D H16K 109.5 . . ?
C13D C16D H16L 109.5 . . ?
H16J C16D H16K 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C15D C17D H17J 109.5 . . ?
C15D C17D H17K 109.5 . . ?
C15D C17D H17L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C22D C21D C14D 120.1(7) . . ?
C26D C21D C14D 121.3(6) . . ?
C26D C21D C22D 118.6(7) . . ?
C21D C22D H22D 119.9 . . ?
C23D C22D C21D 120.2(7) . . ?
C23D C22D H22D 119.9 . . ?
C22D C23D H23D 118.8 . . ?
C22D C23D C24D 122.4(6) . . ?
C24D C23D H23D 118.8 . . ?
C23D C24D C25D 118.0(6) . . ?
C23D C24D C27D 122.3(5) . . ?
C25D C24D C27D 119.7(6) . . ?
C24D C25D H25D 120.3 . . ?
C26D C25D C24D 119.3(7) . . ?
C26D C25D H25D 120.3 . . ?
C21D C26D C25D 121.3(6) . . ?
C21D C26D H26D 119.4 . . ?
C25D C26D H26D 119.4 . . ?
O28D C27D C24D 115.6(6) . . ?
O29D C27D C24D 120.0(5) . . ?
O29D C27D O28D 124.5(6) . . ?
C27D O28D Mn2 141.2(4) . . ?
C27D O29D Mn1 128.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N12B C13B C14B -169.3(4) 3_666 . . . ?
Mn1 N12B C13B C16B 10.9(9) 3_666 . . . ?
Mn1 N32B C33B C34B 165.0(4) 3_666 . . . ?
Mn1 N32B C33B C36B -15.5(9) 3_666 . . . ?
Mn3 N12A C13A C14A 172.6(4) 3_667 . . . ?
Mn3 N12A C13A C16A -9.2(9) 3_667 . . . ?
Mn3 N32A C33A C34A -158.7(4) 3_667 . . . ?
Mn3 N32A C33A C36A 18.6(9) 3_667 . . . ?
Mn3 C47A O48A Mn2 -121.7(5) 3_567 . . 3_567 ?
Cu4 N12C C13C C14C 165.0(5) . . . . ?
Cu4 N12C C13C C16C -16.6(12) . . . . ?
Cu6 N12D C13D C14D 164.6(5) . . . . ?
Cu6 N12D C13D C16D -17.2(12) . . . . ?
C1A N11A N12A Mn3 2.6(6) . . . 3_667 ?
C1A N11A N12A C13A 176.5(5) . . . . ?
C1A N11A C15A C14A -176.1(6) . . . . ?
C1A N11A C15A C17A 7.1(10) . . . . ?
C1A N31A N32A Mn3 -11.5(6) . . . 3_667 ?
C1A N31A N32A C33A -172.5(5) . . . . ?
C1A N31A C35A C34A 171.0(6) . . . . ?
C1A N31A C35A C37A -8.8(9) . . . . ?
N11A C1A N31A N32A 70.7(6) . . . . ?
N11A C1A N31A C35A -98.3(7) . . . . ?
N11A N12A C13A C14A 0.0(7) . . . . ?
N11A N12A C13A C16A 178.1(6) . . . . ?
N12A N11A C15A C14A -0.4(7) . . . . ?
N12A N11A C15A C17A -177.2(6) . . . . ?
N12A C13A C14A C15A -0.2(7) . . . . ?
N12A C13A C14A C21A -179.0(6) . . . . ?
C13A C14A C15A N11A 0.4(7) . . . . ?
C13A C14A C15A C17A 176.8(7) . . . . ?
C13A C14A C21A C22A -37.3(11) . . . . ?
C13A C14A C21A C26A 142.5(7) . . . . ?
C14A C21A C22A C23A -177.8(7) . . . . ?
C14A C21A C26A C25A 175.9(7) . . . . ?
C15A N11A N12A Mn3 -173.6(4) . . . 3_667 ?
C15A N11A N12A C13A 0.3(6) . . . . ?
C15A C14A C21A C22A 144.2(8) . . . . ?
C15A C14A C21A C26A -36.0(11) . . . . ?
C16A C13A C14A C15A -178.1(7) . . . . ?
C16A C13A C14A C21A 3.1(12) . . . . ?
C21A C14A C15A N11A 179.2(6) . . . . ?
C21A C14A C15A C17A -4.4(12) . . . . ?
C21A C22A C23A C24A 1.6(13) . . . . ?
C22A C21A C26A C25A -4.3(11) . . . . ?
C22A C23A C24A C25A -3.9(12) . . . . ?
C22A C23A C24A C27A 176.2(7) . . . . ?
C23A C24A C25A C26A 2.0(11) . . . . ?
C23A C24A C27A O28A 18.4(9) . . . . ?
C23A C24A C27A O29A -159.0(7) . . . . ?
C24A C25A C26A C21A 2.2(11) . . . . ?
C24A C27A O28A Mn2 -156.5(6) . . . . ?
C24A C27A O29A Mn1 178.4(4) . . . . ?
C25A C24A C27A O28A -161.5(6) . . . . ?
C25A C24A C27A O29A 21.1(9) . . . . ?
C26A C21A C22A C23A 2.4(12) . . . . ?
C27A C24A C25A C26A -178.1(6) . . . . ?
O28A C27A O29A Mn1 1.2(9) . . . . ?
O29A C27A O28A Mn2 20.7(13) . . . . ?
N31A C1A N11A N12A -64.7(6) . . . . ?
N31A C1A N11A C15A 110.8(7) . . . . ?
N31A N32A C33A C34A 0.7(7) . . . . ?
N31A N32A C33A C36A 178.1(6) . . . . ?
N32A N31A C35A C34A 1.4(6) . . . . ?
N32A N31A C35A C37A -178.4(6) . . . . ?
N32A C33A C34A C35A 0.1(7) . . . . ?
N32A C33A C34A C41A 179.5(6) . . . . ?
C33A C34A C35A N31A -0.9(7) . . . . ?
C33A C34A C35A C37A 178.9(7) . . . . ?
C33A C34A C41A C42A 130.3(7) . . . . ?
C33A C34A C41A C46A -47.7(9) . . . . ?
C34A C41A C42A C43A -179.5(6) . . . . ?
C34A C41A C46A C45A 180.0(6) . . . . ?
C35A N31A N32A Mn3 159.8(4) . . . 3_667 ?
C35A N31A N32A C33A -1.3(6) . . . . ?
C35A C34A C41A C42A -50.4(9) . . . . ?
C35A C34A C41A C46A 131.7(7) . . . . ?
C36A C33A C34A C35A -176.8(7) . . . . ?
C36A C33A C34A C41A 2.6(12) . . . . ?
C41A C34A C35A N31A 179.7(6) . . . . ?
C41A C34A C35A C37A -0.6(11) . . . . ?
C41A C42A C43A C44A 0.8(10) . . . . ?
C42A C41A C46A C45A 2.0(9) . . . . ?
C42A C43A C44A C45A -0.4(9) . . . . ?
C42A C43A C44A C47A 178.8(6) . . . . ?
C43A C44A C45A C46A 0.8(9) . . . . ?
C43A C44A C47A O48A -171.9(5) . . . . ?
C43A C44A C47A O49A 12.6(8) . . . . ?
C44A C45A C46A C41A -1.6(10) . . . . ?
C44A C47A O48A Mn2 65.4(7) . . . 3_567 ?
C44A C47A O48A Mn3 -172.8(4) . . . 3_567 ?
C44A C47A O49A Mn3 173.0(5) . . . 3_567 ?
C45A C44A C47A O48A 7.3(8) . . . . ?
C45A C44A C47A O49A -168.2(6) . . . . ?
C46A C41A C42A C43A -1.5(9) . . . . ?
C47A C44A C45A C46A -178.4(6) . . . . ?
O48A C47A O49A Mn3 -2.4(5) . . . 3_567 ?
O49A C47A O48A Mn2 -119.1(5) . . . 3_567 ?
O49A C47A O48A Mn3 2.7(6) . . . 3_567 ?
C1B N11B N12B Mn1 -11.5(6) . . . 3_666 ?
C1B N11B N12B C13B 177.4(5) . . . . ?
C1B N11B C15B C14B -177.0(6) . . . . ?
C1B N11B C15B C17B 3.8(11) . . . . ?
C1B N31B N32B Mn1 7.1(6) . . . 3_666 ?
C1B N31B N32B C33B 174.4(5) . . . . ?
C1B N31B C35B C34B -172.9(6) . . . . ?
C1B N31B C35B C37B 6.5(10) . . . . ?
N11B C1B N31B N32B -67.5(6) . . . . ?
N11B C1B N31B C35B 104.3(7) . . . . ?
N11B N12B C13B C14B 0.4(7) . . . . ?
N11B N12B C13B C16B -179.4(6) . . . . ?
N12B N11B C15B C14B 0.9(8) . . . . ?
N12B N11B C15B C17B -178.3(6) . . . . ?
N12B C13B C14B C15B 0.1(8) . . . . ?
N12B C13B C14B C21B -178.5(6) . . . . ?
C13B C14B C15B N11B -0.6(8) . . . . ?
C13B C14B C15B C17B 178.5(8) . . . . ?
C13B C14B C21B C22B 142.9(7) . . . . ?
C13B C14B C21B C26B -40.3(11) . . . . ?
C14B C21B C22B C23B 176.5(7) . . . . ?
C14B C21B C26B C25B -179.0(7) . . . . ?
C15B N11B N12B Mn1 170.3(4) . . . 3_666 ?
C15B N11B N12B C13B -0.8(7) . . . . ?
C15B C14B C21B C22B -35.3(11) . . . . ?
C15B C14B C21B C26B 141.4(8) . . . . ?
C16B C13B C14B C15B 179.9(7) . . . . ?
C16B C13B C14B C21B 1.3(12) . . . . ?
C21B C14B C15B N11B 178.0(7) . . . . ?
C21B C14B C15B C17B -2.9(13) . . . . ?
C21B C22B C23B C24B 3.7(12) . . . . ?
C22B C21B C26B C25B -2.1(11) . . . . ?
C22B C23B C24B C25B -4.2(11) . . . . ?
C22B C23B C24B C27B 178.4(6) . . . . ?
C23B C24B C25B C26B 1.6(10) . . . . ?
C23B C24B C27B O28B -148.2(7) . . . . ?
C23B C24B C27B O29B 30.4(9) . . . . ?
C24B C25B C26B C21B 1.6(11) . . . . ?
C24B C27B O28B Mn2 149.7(5) . . . . ?
C24B C27B O29B Mn3 169.3(4) . . . . ?
C25B C24B C27B O28B 34.4(9) . . . . ?
C25B C24B C27B O29B -147.0(6) . . . . ?
C26B C21B C22B C23B -0.4(11) . . . . ?
C27B C24B C25B C26B 179.1(6) . . . . ?
O28B C27B O29B Mn3 -12.3(10) . . . . ?
O29B C27B O28B Mn2 -28.7(10) . . . . ?
N31B C1B N11B N12B 69.9(6) . . . . ?
N31B C1B N11B C15B -112.3(7) . . . . ?
N31B N32B C33B C34B -1.1(7) . . . . ?
N31B N32B C33B C36B 178.4(6) . . . . ?
N32B N31B C35B C34B -0.7(7) . . . . ?
N32B N31B C35B C37B 178.7(6) . . . . ?
N32B C33B C34B C35B 0.7(7) . . . . ?
N32B C33B C34B C41B -177.3(6) . . . . ?
C33B C34B C35B N31B 0.0(7) . . . . ?
C33B C34B C35B C37B -179.3(7) . . . . ?
C33B C34B C41B C42B 52.5(9) . . . . ?
C33B C34B C41B C46B -125.7(7) . . . . ?
C34B C41B C42B C43B -175.8(6) . . . . ?
C34B C41B C46B C45B 176.6(5) . . . . ?
C35B N31B N32B Mn1 -166.2(4) . . . 3_666 ?
C35B N31B N32B C33B 1.1(6) . . . . ?
C35B C34B C41B C42B -125.1(7) . . . . ?
C35B C34B C41B C46B 56.7(9) . . . . ?
C36B C33B C34B C35B -178.7(6) . . . . ?
C36B C33B C34B C41B 3.3(11) . . . . ?
C41B C34B C35B N31B 178.0(6) . . . . ?
C41B C34B C35B C37B -1.3(11) . . . . ?
C41B C42B C43B C44B -1.3(10) . . . . ?
C42B C41B C46B C45B -1.6(9) . . . . ?
C42B C43B C44B C45B -0.8(9) . . . . ?
C42B C43B C44B C47B 177.4(6) . . . . ?
C43B C44B C45B C46B 1.6(9) . . . . ?
C43B C44B C47B O48B -10.3(8) . . . . ?
C43B C44B C47B O49B 167.5(5) . . . . ?
C44B C45B C46B C41B -0.4(9) . . . . ?
C44B C47B O48B Mn1 170.6(4) . . . 3_766 ?
C44B C47B O48B Mn2 -59.6(8) . . . 3_766 ?
C44B C47B O49B Mn1 -171.6(5) . . . 3_766 ?
C45B C44B C47B O48B 167.8(6) . . . . ?
C45B C44B C47B O49B -14.3(9) . . . . ?
C46B C41B C42B C43B 2.5(9) . . . . ?
C47B C44B C45B C46B -176.5(5) . . . . ?
O48B C47B O49B Mn1 6.3(5) . . . 3_766 ?
O49B C47B O48B Mn1 -7.3(6) . . . 3_766 ?
O49B C47B O48B Mn2 122.5(6) . . . 3_766 ?
C1C N11C N12C Cu4 9.8(7) . . . . ?
C1C N11C N12C C13C 177.1(6) . . . . ?
C1C N11C C15C C14C -178.0(7) . . . . ?
C1C N11C C15C C17C 6.2(11) . . . . ?
N11C C1C N11C N12C -70.7(9) 4_575 . . . ?
N11C C1C N11C C15C 104.9(10) 4_575 . . . ?
N11C N12C C13C C14C 1.4(8) . . . . ?
N11C N12C C13C C16C 179.8(7) . . . . ?
N12C N11C C15C C14C -2.2(8) . . . . ?
N12C N11C C15C C17C -178.1(6) . . . . ?
N12C C13C C14C C15C -2.7(9) . . . . ?
N12C C13C C14C C21C -177.7(7) . . . . ?
C13C C14C C15C N11C 2.9(8) . . . . ?
C13C C14C C15C C17C 178.4(7) . . . . ?
C13C C14C C21C C22C 113.1(9) . . . . ?
C13C C14C C21C C26C -63.8(11) . . . . ?
C14C C21C C22C C23C -170.5(7) . . . . ?
C14C C21C C26C C25C 171.5(7) . . . . ?
C15C N11C N12C Cu4 -166.9(4) . . . . ?
C15C N11C N12C C13C 0.4(7) . . . . ?
C15C C14C C21C C22C -60.5(12) . . . . ?
C15C C14C C21C C26C 122.6(9) . . . . ?
C16C C13C C14C C15C 179.0(8) . . . . ?
C16C C13C C14C C21C 3.9(13) . . . . ?
C21C C14C C15C N11C 177.6(7) . . . . ?
C21C C14C C15C C17C -6.8(13) . . . . ?
C21C C22C C23C C24C -4.4(12) . . . . ?
C22C C21C C26C C25C -5.4(13) . . . . ?
C22C C23C C24C C25C 1.2(11) . . . . ?
C22C C23C C24C C27C 177.1(7) . . . . ?
C23C C24C C25C C26C -0.1(11) . . . . ?
C23C C24C C27C O28C -28.3(9) . . . . ?
C23C C24C C27C O29C 153.8(6) . . . . ?
C24C C25C C26C C21C 2.3(13) . . . . ?
C24C C27C O28C Mn2 178.4(4) . . . . ?
C24C C27C O29C Mn3 171.7(4) . . . . ?
C25C C24C C27C O28C 147.5(6) . . . . ?
C25C C24C C27C O29C -30.4(9) . . . . ?
C26C C21C C22C C23C 6.4(12) . . . . ?
C27C C24C C25C C26C -176.0(7) . . . . ?
O28C C27C O29C Mn3 -5.9(10) . . . . ?
O29C C27C O28C Mn2 -3.9(10) . . . . ?
C1D N11D N12D Cu6 13.2(8) . . . . ?
C1D N11D N12D C13D 179.4(6) . . . . ?
C1D N11D C15D C14D 179.1(7) . . . . ?
C1D N11D C15D C17D -1.1(12) . . . . ?
N11D C1D N11D N12D -70.9(12) 4_565 . . . ?
N11D C1D N11D C15D 108.6(12) 4_565 . . . ?
N11D N12D C13D C14D 1.6(8) . . . . ?
N11D N12D C13D C16D 179.8(7) . . . . ?
N12D N11D C15D C14D -1.3(8) . . . . ?
N12D N11D C15D C17D 178.5(7) . . . . ?
N12D C13D C14D C15D -2.4(8) . . . . ?
N12D C13D C14D C21D 180.0(6) . . . . ?
C13D C14D C15D N11D 2.2(8) . . . . ?
C13D C14D C15D C17D -177.6(7) . . . . ?
C13D C14D C21D C22D 118.5(9) . . . . ?
C13D C14D C21D C26D -64.0(11) . . . . ?
C14D C21D C22D C23D -178.7(8) . . . . ?
C14D C21D C26D C25D 177.9(8) . . . . ?
C15D N11D N12D Cu6 -166.4(4) . . . . ?
C15D N11D N12D C13D -0.2(8) . . . . ?
C15D C14D C21D C22D -58.5(12) . . . . ?
C15D C14D C21D C26D 119.0(9) . . . . ?
C16D C13D C14D C15D 179.5(8) . . . . ?
C16D C13D C14D C21D 1.8(12) . . . . ?
C21D C14D C15D N11D 179.6(7) . . . . ?
C21D C14D C15D C17D -0.2(13) . . . . ?
C21D C22D C23D C24D -1.9(13) . . . . ?
C22D C21D C26D C25D -4.6(12) . . . . ?
C22D C23D C24D C25D 0.6(11) . . . . ?
C22D C23D C24D C27D 179.7(7) . . . . ?
C23D C24D C25D C26D -1.2(11) . . . . ?
C23D C24D C27D O28D 3.5(9) . . . . ?
C23D C24D C27D O29D -176.9(6) . . . . ?
C24D C25D C26D C21D 3.3(12) . . . . ?
C24D C27D O28D Mn2 -161.9(4) . . . . ?
C24D C27D O29D Mn1 -175.7(4) . . . . ?
C25D C24D C27D O28D -177.5(6) . . . . ?
C25D C24D C27D O29D 2.2(9) . . . . ?
C26D C21D C22D C23D 3.8(12) . . . . ?
C27D C24D C25D C26D 179.6(6) . . . . ?
O28D C27D O29D Mn1 3.9(8) . . . . ?
O29D C27D O28D Mn2 18.5(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 846 electrons were 
found in a volume of 3921Å³ in 1 void per unit cell. 
This is consistent with the presence of 
9.5[CH3CN] per Asymmetric Unit 
which account for 836 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.301 -0.531 -0.278 3921.0 845.6 '38 CH3CN'

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

# start Validation Reply Form
_vrf_PLAT058_test                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
_vrf_PLAT059_test                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this data.
;
# end Validation Reply Form
