# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1476678'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;


####original filename tcd169 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H54 Mn2 N10 O3, 2(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C56 H63 Cl2 Mn2 N13 O11'
_chemical_formula_weight         1274.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0800(4)
_cell_length_b                   14.4180(5)
_cell_length_c                   17.9989(5)
_cell_angle_alpha                73.3874(19)
_cell_angle_beta                 78.3545(18)
_cell_angle_gamma                66.9439(18)
_cell_volume                     2977.27(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6734
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      66.20

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.860
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7652
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            56368
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         66.700
_diffrn_reflns_theta_full        66.700
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10484
_reflns_number_gt                7562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 Ver. 2012.12-10 (Bruker-AXS, 2012)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2012)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2013)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2013)'

_refine_special_details          
;One perchlorate molecule was disordered. This disorder was modelled with
constraints and restraints (DFIX, EADP) yielding a three positional
model with occupancies of 0.38217, 0.39796 and 0.21986.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+2.3085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10484
_refine_ls_number_parameters     787
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.6148(3) 0.6843(3) 0.7003(3) 0.0387(9) Uani 1 1 d . . . . .
C4 C 0.7351(3) 0.6725(3) 0.6880(2) 0.0391(9) Uani 1 1 d . . . . .
C5 C 0.7883(4) 0.6727(4) 0.7469(3) 0.0426(10) Uani 1 1 d . . . . .
H5 H 0.7487 0.6787 0.7967 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9000(4) 0.6643(4) 0.7330(3) 0.0515(12) Uani 1 1 d . . . . .
H6 H 0.9371 0.6629 0.7737 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9564(4) 0.6579(4) 0.6603(3) 0.0508(12) Uani 1 1 d . . . . .
H7 H 1.0326 0.6520 0.6512 0.061 Uiso 1 1 calc R U . . .
C8 C 0.9035(4) 0.6599(4) 0.6000(3) 0.0512(12) Uani 1 1 d . . . . .
H8 H 0.9423 0.6579 0.5495 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7937(4) 0.6649(4) 0.6143(3) 0.0473(11) Uani 1 1 d . . . . .
H9 H 0.7579 0.6631 0.5740 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4873(3) 0.8982(3) 0.4648(2) 0.0350(9) Uani 1 1 d . . . . .
C12 C 0.6013(4) 0.8695(3) 0.4666(2) 0.0411(10) Uani 1 1 d . . . . .
H12 H 0.6399 0.8140 0.5061 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6568(4) 0.9247(4) 0.4089(3) 0.0456(11) Uani 1 1 d . . . . .
H13 H 0.7351 0.9063 0.4083 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5995(4) 1.0072(4) 0.3514(2) 0.0477(11) Uani 1 1 d . . . . .
H14 H 0.6401 1.0433 0.3125 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4859(4) 1.0377(4) 0.3494(3) 0.0469(11) Uani 1 1 d . . . . .
H15 H 0.4474 1.0940 0.3103 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4298(4) 0.9814(3) 0.4080(2) 0.0376(9) Uani 1 1 d . . . . .
C18 C 0.2272(4) 1.0671(4) 0.3794(3) 0.0483(11) Uani 1 1 d . . . . .
H18A H 0.2359 1.1353 0.3659 0.058 Uiso 1 1 calc R U . . .
H18B H 0.1556 1.0731 0.4124 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2236(5) 1.0392(4) 0.3058(3) 0.0623(14) Uani 1 1 d . . . . .
H19A H 0.2954 1.0304 0.2738 0.094 Uiso 1 1 calc R U . . .
H19B H 0.1640 1.0946 0.2766 0.094 Uiso 1 1 calc R U . . .
H19C H 0.2090 0.9744 0.3190 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3133(4) 0.9130(3) 0.4866(2) 0.0372(9) Uani 1 1 d . . . . .
C21 C 0.2078(3) 0.8952(3) 0.5248(2) 0.0390(9) Uani 1 1 d . . . . .
H21A H 0.1661 0.9449 0.5581 0.047 Uiso 1 1 calc R U . . .
H21B H 0.1600 0.9060 0.4846 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2374(3) 0.7154(3) 0.5284(2) 0.0383(9) Uani 1 1 d . . . . .
H23A H 0.2569 0.7410 0.4722 0.046 Uiso 1 1 calc R U . . .
H23B H 0.1621 0.7115 0.5351 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3198(3) 0.6109(3) 0.5566(2) 0.0367(9) Uani 1 1 d . . . . .
C26 C 0.4609(3) 0.4896(3) 0.6133(2) 0.0362(9) Uani 1 1 d . . . . .
C27 C 0.5528(4) 0.4316(3) 0.6546(2) 0.0411(10) Uani 1 1 d . . . . .
H27 H 0.5877 0.4635 0.6759 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5918(4) 0.3251(4) 0.6637(3) 0.0459(11) Uani 1 1 d . . . . .
H28 H 0.6547 0.2832 0.6918 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5405(4) 0.2779(4) 0.6324(3) 0.0486(11) Uani 1 1 d . . . . .
H29 H 0.5689 0.2047 0.6402 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4494(4) 0.3358(4) 0.5902(3) 0.0485(11) Uani 1 1 d . . . . .
H30 H 0.4152 0.3039 0.5683 0.058 Uiso 1 1 calc R U . . .
C31 C 0.4106(4) 0.4421(3) 0.5813(2) 0.0389(9) Uani 1 1 d . . . . .
C33 C 0.2476(4) 0.5095(4) 0.5001(3) 0.0507(12) Uani 1 1 d . . . . .
H33A H 0.2930 0.4676 0.4620 0.061 Uiso 1 1 calc R U . . .
H33B H 0.2029 0.5786 0.4707 0.061 Uiso 1 1 calc R U . . .
C34 C 0.1697(4) 0.4577(5) 0.5525(3) 0.0628(14) Uani 1 1 d . . . . .
H34A H 0.2137 0.3882 0.5802 0.094 Uiso 1 1 calc R U . . .
H34B H 0.1203 0.4523 0.5210 0.094 Uiso 1 1 calc R U . . .
H34C H 0.1248 0.4989 0.5904 0.094 Uiso 1 1 calc R U . . .
C35 C 0.1669(3) 0.7784(3) 0.6480(2) 0.0351(9) Uani 1 1 d . . . . .
H35A H 0.1732 0.7052 0.6687 0.042 Uiso 1 1 calc R U . . .
H35B H 0.0876 0.8203 0.6399 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2023(3) 0.8143(3) 0.7074(2) 0.0340(9) Uani 1 1 d . . . . .
H36 H 0.1778 0.8916 0.6931 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1459(3) 0.7809(3) 0.7876(2) 0.0356(9) Uani 1 1 d . . . . .
H38A H 0.0646 0.8208 0.7894 0.043 Uiso 1 1 calc R U . . .
H38B H 0.1570 0.7065 0.7979 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1815(3) 0.7292(3) 0.9253(2) 0.0348(9) Uani 1 1 d . . . . .
H40A H 0.1080 0.7211 0.9334 0.042 Uiso 1 1 calc R U . . .
H40B H 0.1849 0.7600 0.9670 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2725(3) 0.6258(3) 0.9298(2) 0.0350(9) Uani 1 1 d . . . . .
C43 C 0.4371(3) 0.5101(3) 0.9133(2) 0.0357(9) Uani 1 1 d . . . . .
C44 C 0.5474(4) 0.4561(3) 0.8894(2) 0.0401(10) Uani 1 1 d . . . . .
H44 H 0.5919 0.4897 0.8520 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5891(4) 0.3512(4) 0.9227(3) 0.0445(10) Uani 1 1 d . . . . .
H45 H 0.6641 0.3119 0.9076 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5244(4) 0.3014(3) 0.9777(3) 0.0445(10) Uani 1 1 d . . . . .
H46 H 0.5570 0.2294 0.9997 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4138(4) 0.3540(3) 1.0011(2) 0.0416(10) Uani 1 1 d . . . . .
H47 H 0.3694 0.3197 1.0379 0.050 Uiso 1 1 calc R U . . .
C48 C 0.3711(3) 0.4598(3) 0.9679(2) 0.0356(9) Uani 1 1 d . . . . .
C50 C 0.1677(4) 0.5195(4) 1.0252(3) 0.0466(11) Uani 1 1 d . . . . .
H50A H 0.1780 0.4451 1.0377 0.056 Uiso 1 1 calc R U . . .
H50B H 0.1017 0.5585 0.9956 0.056 Uiso 1 1 calc R U . . .
C51 C 0.1467(5) 0.5542(5) 1.0993(3) 0.0662(15) Uani 1 1 d . . . . .
H51A H 0.2104 0.5136 1.1300 0.099 Uiso 1 1 calc R U . . .
H51B H 0.0790 0.5441 1.1294 0.099 Uiso 1 1 calc R U . . .
H51C H 0.1368 0.6277 1.0873 0.099 Uiso 1 1 calc R U . . .
C52 C 0.1495(3) 0.9078(3) 0.8534(2) 0.0365(9) Uani 1 1 d . . . . .
H52A H 0.0899 0.9183 0.8972 0.044 Uiso 1 1 calc R U . . .
H52B H 0.1169 0.9528 0.8046 0.044 Uiso 1 1 calc R U . . .
C53 C 0.2428(3) 0.9362(3) 0.8658(2) 0.0336(9) Uani 1 1 d . . . . .
C55 C 0.4100(3) 0.9341(3) 0.8659(2) 0.0346(9) Uani 1 1 d . . . . .
C56 C 0.5246(4) 0.9106(3) 0.8618(2) 0.0395(9) Uani 1 1 d . . . . .
H56 H 0.5771 0.8507 0.8455 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5584(4) 0.9782(4) 0.8824(2) 0.0426(10) Uani 1 1 d . . . . .
H57 H 0.6360 0.9651 0.8795 0.051 Uiso 1 1 calc R U . . .
C58 C 0.4812(4) 1.0659(4) 0.9077(3) 0.0473(11) Uani 1 1 d . . . . .
H58 H 0.5080 1.1107 0.9213 0.057 Uiso 1 1 calc R U . . .
C59 C 0.3677(4) 1.0891(4) 0.9134(2) 0.0428(10) Uani 1 1 d . . . . .
H59 H 0.3154 1.1480 0.9311 0.051 Uiso 1 1 calc R U . . .
C60 C 0.3341(3) 1.0210(3) 0.8916(2) 0.0374(9) Uani 1 1 d . . . . .
C62 C 0.1218(4) 1.0994(4) 0.9104(3) 0.0504(12) Uani 1 1 d . . . . .
H62A H 0.1299 1.1256 0.9533 0.060 Uiso 1 1 calc R U . . .
H62B H 0.0635 1.0679 0.9289 0.060 Uiso 1 1 calc R U . . .
C63 C 0.0861(5) 1.1876(4) 0.8418(4) 0.0709(16) Uani 1 1 d . . . . .
H63A H 0.1438 1.2187 0.8233 0.106 Uiso 1 1 calc R U . . .
H63B H 0.0158 1.2397 0.8571 0.106 Uiso 1 1 calc R U . . .
H63C H 0.0753 1.1622 0.8000 0.106 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87006(8) 0.74754(8) 0.93175(6) 0.0434(3) Uani 1 1 d . . . . .
Cl2 Cl 0.01029(10) 0.85201(13) 0.38748(7) 0.0674(4) Uani 1 1 d D . . . .
C1S C 0.3419(5) 0.3551(4) 0.8176(3) 0.0629(14) Uani 1 1 d . . . . .
H1S1 H 0.3049 0.3369 0.8698 0.094 Uiso 1 1 calc R U . . .
H1S2 H 0.4077 0.3692 0.8219 0.094 Uiso 1 1 calc R U . . .
H1S3 H 0.3650 0.2975 0.7920 0.094 Uiso 1 1 calc R U . . .
C2S C 0.2658(5) 0.4457(4) 0.7724(3) 0.0570(13) Uani 1 1 d . . . . .
C4S C 0.0434(6) 0.6097(6) 0.3110(5) 0.108(3) Uani 1 1 d . . . . .
H4S1 H 0.0305 0.5597 0.2903 0.162 Uiso 1 1 calc R U . . .
H4S2 H -0.0193 0.6759 0.3018 0.162 Uiso 1 1 calc R U . . .
H4S3 H 0.0496 0.5833 0.3671 0.162 Uiso 1 1 calc R U . . .
C5S C 0.1441(6) 0.6248(5) 0.2727(4) 0.0712(16) Uani 1 1 d . . . . .
C7S C 0.1973(5) 0.9074(4) 0.1765(3) 0.0616(14) Uani 1 1 d . . . . .
H7S1 H 0.1581 0.8744 0.2220 0.092 Uiso 1 1 calc R U . . .
H7S2 H 0.1723 0.9816 0.1743 0.092 Uiso 1 1 calc R U . . .
H7S3 H 0.2779 0.8758 0.1804 0.092 Uiso 1 1 calc R U . . .
C8S C 0.1730(4) 0.8930(4) 0.1060(3) 0.0462(11) Uani 1 1 d . . . . .
Mn01 Mn 0.41686(5) 0.73106(5) 0.61230(4) 0.03275(18) Uani 1 1 d . . . . .
Mn02 Mn 0.39081(5) 0.74611(5) 0.80669(3) 0.03181(18) Uani 1 1 d . . . . .
N10 N 0.4111(3) 0.8563(3) 0.51325(19) 0.0365(8) Uani 1 1 d . . . . .
N17 N 0.3194(3) 0.9897(3) 0.42347(19) 0.0386(8) Uani 1 1 d . . . . .
N22 N 0.2362(3) 0.7884(3) 0.57237(18) 0.0338(7) Uani 1 1 d . . . . .
N25 N 0.4024(3) 0.5953(3) 0.59613(19) 0.0359(8) Uani 1 1 d . . . . .
N32 N 0.3222(3) 0.5215(3) 0.5449(2) 0.0410(8) Uani 1 1 d . . . . .
N39 N 0.1934(3) 0.7986(3) 0.84841(18) 0.0327(7) Uani 1 1 d . . . . .
N42 N 0.3721(3) 0.6146(3) 0.89039(19) 0.0355(8) Uani 1 1 d . . . . .
N49 N 0.2672(3) 0.5352(3) 0.97625(19) 0.0360(8) Uani 1 1 d . . . . .
N54 N 0.3503(3) 0.8810(3) 0.85016(18) 0.0333(7) Uani 1 1 d . . . . .
N61 N 0.2284(3) 1.0198(3) 0.89078(19) 0.0362(8) Uani 1 1 d . . . . .
N3S N 0.2048(4) 0.5166(4) 0.7364(3) 0.0849(16) Uani 1 1 d . . . . .
N6S N 0.2249(5) 0.6359(5) 0.2423(3) 0.0923(18) Uani 1 1 d . . . . .
N9S N 0.1541(4) 0.8821(3) 0.0513(3) 0.0591(11) Uani 1 1 d . . . . .
O1 O 0.5588(2) 0.7060(2) 0.76333(16) 0.0391(7) Uani 1 1 d . . . . .
O2 O 0.5755(2) 0.6757(2) 0.64541(18) 0.0438(7) Uani 1 1 d . . . . .
O3 O 0.7743(3) 0.7622(3) 0.8977(2) 0.0668(10) Uani 1 1 d . . . . .
O4 O 0.9645(2) 0.6685(2) 0.90357(19) 0.0491(8) Uani 1 1 d . . . . .
O5 O 0.8515(3) 0.7154(3) 1.01492(19) 0.0680(10) Uani 1 1 d . . . . .
O6 O 0.8914(3) 0.8425(3) 0.9121(2) 0.0560(8) Uani 1 1 d . . . . .
O7 O -0.0318(9) 0.8866(9) 0.4578(6) 0.057(2) Uani 0.382(9) 1 d D . P A 1
O8 O 0.1233(7) 0.8452(8) 0.3658(6) 0.057(2) Uani 0.382(9) 1 d D . P A 1
O9 O 0.0270(8) 0.7320(6) 0.4160(5) 0.057(2) Uani 0.382(9) 1 d D . P A 1
O10 O -0.0629(10) 0.8940(11) 0.3309(6) 0.057(2) Uani 0.382(9) 1 d D . P A 1
O9B O 0.0237(8) 0.9641(7) 0.3807(6) 0.077(2) Uani 0.398(8) 1 d D . P A 2
O7B O -0.0487(9) 0.8442(10) 0.4568(6) 0.077(2) Uani 0.398(8) 1 d D . P A 2
O8B O 0.1201(10) 0.7934(12) 0.3689(10) 0.077(2) Uani 0.398(8) 1 d D . P A 2
O10B O -0.0482(11) 0.8860(14) 0.3173(7) 0.077(2) Uani 0.398(8) 1 d D . P A 2
O7C O 0.0002(13) 0.8764(14) 0.4619(9) 0.058(4) Uani 0.220(9) 1 d D . P A 3
O8C O 0.1227(11) 0.8020(17) 0.3619(14) 0.058(4) Uani 0.220(9) 1 d D . P A 3
O9C O -0.0500(11) 0.7739(10) 0.4054(9) 0.058(4) Uani 0.220(9) 1 d D . P A 3
O10C O -0.0476(13) 0.9333(11) 0.3292(9) 0.058(4) Uani 0.220(9) 1 d D . P A 3
O37 O 0.3195(2) 0.7721(2) 0.70827(15) 0.0353(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 O2 1.258(5) . ?
C3 O1 1.269(5) . ?
C3 C4 1.492(6) . ?
C4 C5 1.381(6) . ?
C4 C9 1.402(6) . ?
C5 C6 1.394(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.388(6) . ?
C11 N10 1.391(5) . ?
C11 C16 1.398(6) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(6) . ?
C15 H15 0.9500 . ?
C16 N17 1.378(5) . ?
C18 N17 1.469(6) . ?
C18 C19 1.504(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N10 1.320(5) . ?
C20 N17 1.354(5) . ?
C20 C21 1.495(6) . ?
C21 N22 1.473(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 N22 1.480(5) . ?
C23 C24 1.484(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.325(5) . ?
C24 N32 1.351(5) . ?
C26 C27 1.384(6) . ?
C26 N25 1.385(5) . ?
C26 C31 1.402(6) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 N32 1.385(5) . ?
C33 N32 1.471(5) . ?
C33 C34 1.514(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N22 1.479(5) . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O37 1.412(5) . ?
C36 C38 1.521(5) . ?
C36 H36 1.0000 . ?
C38 N39 1.486(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 N39 1.478(5) . ?
C40 C41 1.493(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.324(5) . ?
C41 N49 1.354(5) . ?
C43 C44 1.390(6) . ?
C43 N42 1.395(5) . ?
C43 C48 1.407(6) . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(6) . ?
C47 H47 0.9500 . ?
C48 N49 1.380(5) . ?
C50 N49 1.475(5) . ?
C50 C51 1.494(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N39 1.473(5) . ?
C52 C53 1.503(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N54 1.335(5) . ?
C53 N61 1.337(5) . ?
C55 C56 1.393(6) . ?
C55 C60 1.394(6) . ?
C55 N54 1.400(5) . ?
C56 C57 1.375(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(6) . ?
C59 H59 0.9500 . ?
C60 N61 1.392(5) . ?
C62 N61 1.471(5) . ?
C62 C63 1.493(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
Cl1 O3 1.422(3) . ?
Cl1 O4 1.434(3) . ?
Cl1 O6 1.435(3) . ?
Cl1 O5 1.435(3) . ?
Cl2 O7B 1.328(9) . ?
Cl2 O8B 1.380(10) . ?
Cl2 O10 1.381(9) . ?
Cl2 O10C 1.403(11) . ?
Cl2 O8C 1.407(12) . ?
Cl2 O7 1.420(9) . ?
Cl2 O8 1.421(9) . ?
Cl2 O7C 1.447(12) . ?
Cl2 O10B 1.471(10) . ?
Cl2 O9C 1.543(12) . ?
Cl2 O9 1.596(8) . ?
Cl2 O9B 1.660(9) . ?
C1S C2S 1.435(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N3S 1.137(7) . ?
C4S C5S 1.424(9) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S N6S 1.137(8) . ?
C7S C8S 1.454(7) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8S N9S 1.129(6) . ?
Mn01 O37 2.015(3) . ?
Mn01 O2 2.056(3) . ?
Mn01 N10 2.134(3) . ?
Mn01 N25 2.142(3) . ?
Mn01 N22 2.366(3) . ?
Mn02 O37 2.040(3) . ?
Mn02 O1 2.084(3) . ?
Mn02 N42 2.123(3) . ?
Mn02 N54 2.137(3) . ?
Mn02 N39 2.411(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
O2 C3 O1 124.8(4) . . ?
O2 C3 C4 116.8(4) . . ?
O1 C3 C4 118.4(4) . . ?
C5 C4 C9 119.7(4) . . ?
C5 C4 C3 121.2(4) . . ?
C9 C4 C3 119.1(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C12 C11 N10 130.4(4) . . ?
C12 C11 C16 121.3(4) . . ?
N10 C11 C16 108.3(4) . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
N17 C16 C11 106.4(3) . . ?
N17 C16 C15 132.3(4) . . ?
C11 C16 C15 121.2(4) . . ?
N17 C18 C19 112.0(4) . . ?
N17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N10 C20 N17 112.6(4) . . ?
N10 C20 C21 122.7(4) . . ?
N17 C20 C21 124.7(4) . . ?
N22 C21 C20 108.9(3) . . ?
N22 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
N22 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N22 C23 C24 110.4(3) . . ?
N22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N25 C24 N32 111.8(4) . . ?
N25 C24 C23 122.6(4) . . ?
N32 C24 C23 125.6(4) . . ?
C27 C26 N25 130.7(4) . . ?
C27 C26 C31 121.0(4) . . ?
N25 C26 C31 108.3(4) . . ?
C26 C27 C28 117.3(4) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 H27 121.4 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 117.0(4) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
N32 C31 C30 132.3(4) . . ?
N32 C31 C26 105.9(4) . . ?
C30 C31 C26 121.8(4) . . ?
N32 C33 C34 111.6(4) . . ?
N32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N22 C35 C36 111.9(3) . . ?
N22 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
N22 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O37 C36 C38 110.1(3) . . ?
O37 C36 C35 110.7(3) . . ?
C38 C36 C35 109.0(3) . . ?
O37 C36 H36 109.0 . . ?
C38 C36 H36 109.0 . . ?
C35 C36 H36 109.0 . . ?
N39 C38 C36 110.1(3) . . ?
N39 C38 H38A 109.6 . . ?
C36 C38 H38A 109.6 . . ?
N39 C38 H38B 109.6 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N39 C40 C41 110.1(3) . . ?
N39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N42 C41 N49 112.2(4) . . ?
N42 C41 C40 122.0(4) . . ?
N49 C41 C40 125.7(4) . . ?
C44 C43 N42 130.2(4) . . ?
C44 C43 C48 121.4(4) . . ?
N42 C43 C48 108.4(4) . . ?
C45 C44 C43 116.8(4) . . ?
C45 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C44 C45 C46 122.0(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 116.5(4) . . ?
C46 C47 H47 121.7 . . ?
C48 C47 H47 121.7 . . ?
N49 C48 C47 132.7(4) . . ?
N49 C48 C43 105.8(3) . . ?
C47 C48 C43 121.5(4) . . ?
N49 C50 C51 112.1(4) . . ?
N49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
N49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N39 C52 C53 109.3(3) . . ?
N39 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
N39 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
N54 C53 N61 112.7(3) . . ?
N54 C53 C52 122.6(3) . . ?
N61 C53 C52 124.6(3) . . ?
C56 C55 C60 120.9(4) . . ?
C56 C55 N54 130.6(4) . . ?
C60 C55 N54 108.5(3) . . ?
C57 C56 C55 117.0(4) . . ?
C57 C56 H56 121.5 . . ?
C55 C56 H56 121.5 . . ?
C56 C57 C58 121.7(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 116.0(4) . . ?
C58 C59 H59 122.0 . . ?
C60 C59 H59 122.0 . . ?
C59 C60 N61 131.4(4) . . ?
C59 C60 C55 122.4(4) . . ?
N61 C60 C55 106.2(3) . . ?
N61 C62 C63 111.6(4) . . ?
N61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
N61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 Cl1 O4 109.2(2) . . ?
O3 Cl1 O6 110.1(2) . . ?
O4 Cl1 O6 109.8(2) . . ?
O3 Cl1 O5 109.5(3) . . ?
O4 Cl1 O5 109.0(2) . . ?
O6 Cl1 O5 109.2(2) . . ?
O7B Cl2 O8B 127.4(9) . . ?
O10C Cl2 O8C 112.8(11) . . ?
O10 Cl2 O7 115.2(7) . . ?
O10 Cl2 O8 119.2(6) . . ?
O7 Cl2 O8 110.8(6) . . ?
O10C Cl2 O7C 116.0(9) . . ?
O8C Cl2 O7C 111.2(10) . . ?
O7B Cl2 O10B 118.6(7) . . ?
O8B Cl2 O10B 107.7(8) . . ?
O10C Cl2 O9C 104.1(8) . . ?
O8C Cl2 O9C 108.0(10) . . ?
O7C Cl2 O9C 103.8(9) . . ?
O10 Cl2 O9 106.6(7) . . ?
O7 Cl2 O9 102.0(6) . . ?
O8 Cl2 O9 100.2(5) . . ?
O7B Cl2 O9B 98.4(6) . . ?
O8B Cl2 O9B 99.9(8) . . ?
O10B Cl2 O9B 96.2(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N3S C2S C1S 179.0(7) . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N6S C5S C4S 179.5(8) . . ?
C8S C7S H7S1 109.5 . . ?
C8S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C8S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
N9S C8S C7S 179.8(5) . . ?
O37 Mn01 O2 102.96(11) . . ?
O37 Mn01 N10 114.89(12) . . ?
O2 Mn01 N10 106.00(13) . . ?
O37 Mn01 N25 110.28(12) . . ?
O2 Mn01 N25 102.39(12) . . ?
N10 Mn01 N25 118.19(13) . . ?
O37 Mn01 N22 78.59(11) . . ?
O2 Mn01 N22 177.59(12) . . ?
N10 Mn01 N22 74.80(12) . . ?
N25 Mn01 N22 75.29(12) . . ?
O37 Mn02 O1 100.56(11) . . ?
O37 Mn02 N42 111.24(12) . . ?
O1 Mn02 N42 107.27(12) . . ?
O37 Mn02 N54 114.51(12) . . ?
O1 Mn02 N54 106.15(12) . . ?
N42 Mn02 N54 115.56(12) . . ?
O37 Mn02 N39 76.06(11) . . ?
O1 Mn02 N39 176.28(11) . . ?
N42 Mn02 N39 75.64(12) . . ?
N54 Mn02 N39 74.20(12) . . ?
C20 N10 C11 106.0(3) . . ?
C20 N10 Mn01 117.5(3) . . ?
C11 N10 Mn01 136.5(3) . . ?
C20 N17 C16 106.7(3) . . ?
C20 N17 C18 127.2(4) . . ?
C16 N17 C18 126.1(4) . . ?
C21 N22 C35 114.0(3) . . ?
C21 N22 C23 112.1(3) . . ?
C35 N22 C23 111.3(3) . . ?
C21 N22 Mn01 109.5(2) . . ?
C35 N22 Mn01 101.9(2) . . ?
C23 N22 Mn01 107.4(2) . . ?
C24 N25 C26 106.6(3) . . ?
C24 N25 Mn01 116.2(3) . . ?
C26 N25 Mn01 137.1(3) . . ?
C24 N32 C31 107.4(3) . . ?
C24 N32 C33 127.0(4) . . ?
C31 N32 C33 125.6(4) . . ?
C52 N39 C40 111.5(3) . . ?
C52 N39 C38 112.9(3) . . ?
C40 N39 C38 112.2(3) . . ?
C52 N39 Mn02 109.8(2) . . ?
C40 N39 Mn02 106.1(2) . . ?
C38 N39 Mn02 103.7(2) . . ?
C41 N42 C43 106.0(3) . . ?
C41 N42 Mn02 117.3(3) . . ?
C43 N42 Mn02 136.5(3) . . ?
C41 N49 C48 107.5(3) . . ?
C41 N49 C50 126.2(4) . . ?
C48 N49 C50 126.3(4) . . ?
C53 N54 C55 105.4(3) . . ?
C53 N54 Mn02 118.5(3) . . ?
C55 N54 Mn02 136.1(3) . . ?
C53 N61 C60 107.2(3) . . ?
C53 N61 C62 127.2(4) . . ?
C60 N61 C62 125.5(4) . . ?
C3 O1 Mn02 135.3(3) . . ?
C3 O2 Mn01 133.1(3) . . ?
C36 O37 Mn01 119.3(2) . . ?
C36 O37 Mn02 120.9(2) . . ?
Mn01 O37 Mn02 119.72(13) . . ?

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
O2 C3 C4 C5 -175.0(4) . . . . ?
O1 C3 C4 C5 7.6(6) . . . . ?
O2 C3 C4 C9 7.4(6) . . . . ?
O1 C3 C4 C9 -170.0(4) . . . . ?
C9 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 C9 -2.2(8) . . . . ?
C7 C8 C9 C4 2.9(7) . . . . ?
C5 C4 C9 C8 -1.4(7) . . . . ?
C3 C4 C9 C8 176.2(4) . . . . ?
N10 C11 C12 C13 178.4(4) . . . . ?
C16 C11 C12 C13 -1.6(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C12 C11 C16 N17 -179.2(4) . . . . ?
N10 C11 C16 N17 0.8(4) . . . . ?
C12 C11 C16 C15 1.6(6) . . . . ?
N10 C11 C16 C15 -178.5(4) . . . . ?
C14 C15 C16 N17 -179.6(4) . . . . ?
C14 C15 C16 C11 -0.6(6) . . . . ?
N10 C20 C21 N22 -21.5(5) . . . . ?
N17 C20 C21 N22 160.9(4) . . . . ?
N22 C23 C24 N25 -19.7(5) . . . . ?
N22 C23 C24 N32 161.4(4) . . . . ?
N25 C26 C27 C28 178.5(4) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 N32 -178.6(4) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C27 C26 C31 N32 179.7(4) . . . . ?
N25 C26 C31 N32 0.2(5) . . . . ?
C27 C26 C31 C30 0.7(6) . . . . ?
N25 C26 C31 C30 -178.7(4) . . . . ?
N22 C35 C36 O37 -46.6(5) . . . . ?
N22 C35 C36 C38 -167.9(3) . . . . ?
O37 C36 C38 N39 48.7(4) . . . . ?
C35 C36 C38 N39 170.4(3) . . . . ?
N39 C40 C41 N42 29.5(5) . . . . ?
N39 C40 C41 N49 -154.6(4) . . . . ?
N42 C43 C44 C45 -179.5(4) . . . . ?
C48 C43 C44 C45 -0.8(6) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C44 C45 C46 C47 1.1(7) . . . . ?
C45 C46 C47 C48 -1.1(6) . . . . ?
C46 C47 C48 N49 179.3(4) . . . . ?
C46 C47 C48 C43 0.1(6) . . . . ?
C44 C43 C48 N49 -178.5(4) . . . . ?
N42 C43 C48 N49 0.4(4) . . . . ?
C44 C43 C48 C47 0.9(6) . . . . ?
N42 C43 C48 C47 179.8(4) . . . . ?
N39 C52 C53 N54 18.7(5) . . . . ?
N39 C52 C53 N61 -163.5(4) . . . . ?
C60 C55 C56 C57 -1.4(6) . . . . ?
N54 C55 C56 C57 -179.0(4) . . . . ?
C55 C56 C57 C58 1.0(6) . . . . ?
C56 C57 C58 C59 0.1(7) . . . . ?
C57 C58 C59 C60 -0.8(7) . . . . ?
C58 C59 C60 N61 179.2(4) . . . . ?
C58 C59 C60 C55 0.3(6) . . . . ?
C56 C55 C60 C59 0.8(6) . . . . ?
N54 C55 C60 C59 178.8(4) . . . . ?
C56 C55 C60 N61 -178.3(4) . . . . ?
N54 C55 C60 N61 -0.2(4) . . . . ?
N17 C20 N10 C11 0.1(4) . . . . ?
C21 C20 N10 C11 -177.7(4) . . . . ?
N17 C20 N10 Mn01 -179.6(2) . . . . ?
C21 C20 N10 Mn01 2.6(5) . . . . ?
C12 C11 N10 C20 179.4(4) . . . . ?
C16 C11 N10 C20 -0.5(4) . . . . ?
C12 C11 N10 Mn01 -1.0(7) . . . . ?
C16 C11 N10 Mn01 179.0(3) . . . . ?
N10 C20 N17 C16 0.4(4) . . . . ?
C21 C20 N17 C16 178.2(4) . . . . ?
N10 C20 N17 C18 -179.7(4) . . . . ?
C21 C20 N17 C18 -1.9(6) . . . . ?
C11 C16 N17 C20 -0.7(4) . . . . ?
C15 C16 N17 C20 178.4(4) . . . . ?
C11 C16 N17 C18 179.4(4) . . . . ?
C15 C16 N17 C18 -1.5(7) . . . . ?
C19 C18 N17 C20 -100.0(5) . . . . ?
C19 C18 N17 C16 79.8(5) . . . . ?
C20 C21 N22 C35 140.2(3) . . . . ?
C20 C21 N22 C23 -92.2(4) . . . . ?
C20 C21 N22 Mn01 26.8(4) . . . . ?
C36 C35 N22 C21 -76.7(4) . . . . ?
C36 C35 N22 C23 155.3(3) . . . . ?
C36 C35 N22 Mn01 41.1(4) . . . . ?
C24 C23 N22 C21 149.3(3) . . . . ?
C24 C23 N22 C35 -81.7(4) . . . . ?
C24 C23 N22 Mn01 29.0(4) . . . . ?
N32 C24 N25 C26 -1.6(5) . . . . ?
C23 C24 N25 C26 179.3(4) . . . . ?
N32 C24 N25 Mn01 175.8(3) . . . . ?
C23 C24 N25 Mn01 -3.2(5) . . . . ?
C27 C26 N25 C24 -178.5(4) . . . . ?
C31 C26 N25 C24 0.8(4) . . . . ?
C27 C26 N25 Mn01 4.9(7) . . . . ?
C31 C26 N25 Mn01 -175.8(3) . . . . ?
N25 C24 N32 C31 1.8(5) . . . . ?
C23 C24 N32 C31 -179.2(4) . . . . ?
N25 C24 N32 C33 -176.5(4) . . . . ?
C23 C24 N32 C33 2.5(7) . . . . ?
C30 C31 N32 C24 177.6(5) . . . . ?
C26 C31 N32 C24 -1.2(5) . . . . ?
C30 C31 N32 C33 -4.0(7) . . . . ?
C26 C31 N32 C33 177.2(4) . . . . ?
C34 C33 N32 C24 -110.4(5) . . . . ?
C34 C33 N32 C31 71.5(6) . . . . ?
C53 C52 N39 C40 92.7(4) . . . . ?
C53 C52 N39 C38 -139.9(3) . . . . ?
C53 C52 N39 Mn02 -24.6(4) . . . . ?
C41 C40 N39 C52 -150.3(3) . . . . ?
C41 C40 N39 C38 81.9(4) . . . . ?
C41 C40 N39 Mn02 -30.7(4) . . . . ?
C36 C38 N39 C52 78.2(4) . . . . ?
C36 C38 N39 C40 -154.7(3) . . . . ?
C36 C38 N39 Mn02 -40.6(4) . . . . ?
N49 C41 N42 C43 -0.9(4) . . . . ?
C40 C41 N42 C43 175.5(4) . . . . ?
N49 C41 N42 Mn02 174.4(2) . . . . ?
C40 C41 N42 Mn02 -9.2(5) . . . . ?
C44 C43 N42 C41 179.1(4) . . . . ?
C48 C43 N42 C41 0.3(4) . . . . ?
C44 C43 N42 Mn02 5.1(7) . . . . ?
C48 C43 N42 Mn02 -173.7(3) . . . . ?
N42 C41 N49 C48 1.2(5) . . . . ?
C40 C41 N49 C48 -175.0(4) . . . . ?
N42 C41 N49 C50 -177.3(4) . . . . ?
C40 C41 N49 C50 6.5(6) . . . . ?
C47 C48 N49 C41 179.8(4) . . . . ?
C43 C48 N49 C41 -0.9(4) . . . . ?
C47 C48 N49 C50 -1.8(7) . . . . ?
C43 C48 N49 C50 177.5(4) . . . . ?
C51 C50 N49 C41 -79.1(5) . . . . ?
C51 C50 N49 C48 102.7(5) . . . . ?
N61 C53 N54 C55 -0.5(4) . . . . ?
C52 C53 N54 C55 177.5(4) . . . . ?
N61 C53 N54 Mn02 -178.5(3) . . . . ?
C52 C53 N54 Mn02 -0.5(5) . . . . ?
C56 C55 N54 C53 178.3(4) . . . . ?
C60 C55 N54 C53 0.4(4) . . . . ?
C56 C55 N54 Mn02 -4.3(7) . . . . ?
C60 C55 N54 Mn02 177.9(3) . . . . ?
N54 C53 N61 C60 0.3(5) . . . . ?
C52 C53 N61 C60 -177.6(4) . . . . ?
N54 C53 N61 C62 177.6(4) . . . . ?
C52 C53 N61 C62 -0.3(7) . . . . ?
C59 C60 N61 C53 -179.0(4) . . . . ?
C55 C60 N61 C53 -0.1(4) . . . . ?
C59 C60 N61 C62 3.7(7) . . . . ?
C55 C60 N61 C62 -177.4(4) . . . . ?
C63 C62 N61 C53 -91.9(6) . . . . ?
C63 C62 N61 C60 84.9(5) . . . . ?
O2 C3 O1 Mn02 -4.9(7) . . . . ?
C4 C3 O1 Mn02 172.2(3) . . . . ?
O1 C3 O2 Mn01 22.1(7) . . . . ?
C4 C3 O2 Mn01 -155.0(3) . . . . ?
C38 C36 O37 Mn01 145.9(3) . . . . ?
C35 C36 O37 Mn01 25.3(4) . . . . ?
C38 C36 O37 Mn02 -31.2(4) . . . . ?
C35 C36 O37 Mn02 -151.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19C O8 0.98 2.41 3.360(11) 164 .
C19 H19C O9B 0.98 2.50 3.128(11) 122 .
C21 H21A O7 0.99 2.35 3.146(11) 137 2_576
C21 H21A O9B 0.99 2.50 3.357(10) 144 2_576
C21 H21B O9B 0.99 2.58 3.562(10) 171 .
C23 H23A O8 0.99 2.57 3.277(11) 128 .
C23 H23A O8B 0.99 2.59 3.231(18) 122 .
C35 H35A N3S 0.99 2.54 3.528(7) 172 .
C36 H36 O10C 1.00 2.40 3.343(14) 157 2_576
C40 H40A O4 0.99 2.48 3.400(5) 155 1_455
C40 H40B N9S 0.99 2.51 3.470(6) 164 1_556
C47 H47 O3 0.95 2.52 3.442(6) 164 2_667
C50 H50B O4 0.99 2.44 3.415(6) 169 1_455
C52 H52B O10C 0.99 2.60 3.591(13) 175 2_576
C59 H59 O5 0.95 2.54 3.477(6) 168 2_677
C62 H62A O6 0.99 2.54 3.484(6) 160 2_677
C62 H62B N9S 0.99 2.62 3.452(7) 141 2_576
C63 H63C O10B 0.98 2.53 3.507(13) 174 2_576
C4S H4S2 O9C 0.98 2.53 3.030(16) 112 .
C7S H7S1 O8 0.98 2.48 3.311(11) 143 .
C7S H7S1 O8B 0.98 2.60 3.515(17) 155 .
C7S H7S1 O8C 0.98 2.46 3.37(2) 154 .
C7S H7S2 O6 0.98 2.48 3.328(7) 144 2_676

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.086

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1822648'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;

#######original filename tcd732

_audit_creation_date             2017-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H37 Mn2 N10 O3, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C46 H43 Cl2 Mn2 N12 O11'
_chemical_formula_weight         1120.70
_chemical_absolute_configuration unk
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.3934(11)
_cell_length_b                   21.7926(11)
_cell_length_c                   11.6260(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.314(3)
_cell_angle_gamma                90
_cell_volume                     4899.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0873 before and 0.0660 after correction. The Ratio of minimum to maximum transmission is 0.9145. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            68365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker D8 Quest ECO'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed x-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7856
_reflns_number_total             9586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.121
_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)+(0.0308P)²+50.5236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1703
_refine_special_details          
'Three benzimidazoles modelled as disordered as well as two linking carbons C20, C36 and the bridge carbons C22 and C25. These were modelled with 80:20% occupancy with restraints (DFIX, SADI, FLAT) and constraints (EADP, AFIX 66). Both perchlorates were also modelled in two positions with 58% and 67% major occupancy. Constraints (EADP, rigid model) used. The molecule was refined as a racemic twin with a refined twin ratio of 0.49(5).'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(5)
 0.49(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C25A-C36A
 2.3 with sigma of 0.01
 N21-C22 = N21-C22A
 1.45 with sigma of 0.01
 C23-C22 = C23-C22A
 1.52 with sigma of 0.01
 C25A-C23 = C25-C23
 1.52 with sigma of 0.01
 N26-C25A
 1.49 with sigma of 0.01
 N21-C22A \\sim N21-C22
 with sigma of 0.01
 N21-C10A \\sim N21-C10
 with sigma of 0.01
 N21-C20A \\sim N21-C10
 with sigma of 0.01
 C36A-C35 \\sim C36-C35
 with sigma of 0.01
 C10-C9 \\sim C10A-C9A
 with sigma of 0.01
 N8-C7A \\sim N8A-C7A
 with sigma of 0.01
 N8A-C9A \\sim N8-C9
 with sigma of 0.01
 N1A-C2A \\sim N1-C2A
 with sigma of 0.01
 N1-C2 \\sim N1A-C2A
 with sigma of 0.01
 N1-C9 \\sim N1A-C9A
 with sigma of 0.01
4. Restrained planarity
 N1A, C2A, C7A, C7A, N8A, C9A
 with sigma of 0.01
 N37A, C43A, C38A, N44A, C45A
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C10A) = Uanis(C20) = Uanis(C20A)
Uanis(C46A) = Uanis(C46) = Uanis(C25) = Uanis(C25A) = Uanis(C36) = Uanis(C36A)
Uanis(C22A) = Uanis(C22) = Uanis(C25A) = Uanis(C25)
Uanis(N37) = Uanis(N44) = Uanis(C41A) = Uanis(C40A) = Uanis(C39A) = Uanis(C38)
= Uanis(C43) = Uanis(C42A) = Uanis(C45) = Uanis(N44A) = Uanis(C45A) =
Uanis(N37A) = Uanis(C38A) = Uanis(C39) = Uanis(C40) = Uanis(C41) = Uanis(C42) =
Uanis(C43A)
Uanis(C7A) = Uanis(C2A) = Uanis(C6A) = Uanis(C5A) = Uanis(C4A) = Uanis(C3A) =
Uanis(C9) = Uanis(N8) = Uanis(N1) = Uanis(N8A) = Uanis(C9A) = Uanis(N1A) =
Uanis(C7) = Uanis(C3) = Uanis(C2) = Uanis(C4) = Uanis(C6) = Uanis(C5)
Uanis(O4) = Uanis(O4A) = Uanis(O3) = Uanis(O3A) = Uanis(O1) = Uanis(O1A) =
Uanis(O2) = Uanis(O2A)
Uanis(Cl1A) = Uanis(Cl1)
Uanis(O6) = Uanis(O6A) = Uanis(O5) = Uanis(O5A) = Uanis(O7) = Uanis(O7A) =
Uanis(O8) = Uanis(O8A)
Uanis(Cl2) = Uanis(Cl2A)
6. Others
 Sof(N1A)=Sof(N8A)=Sof(H8A)=Sof(N37A)=Sof(N44A)=Sof(H44A)=Sof(C3A)=Sof(H3A)=
 Sof(C2A)=Sof(C7A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=
 Sof(C9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C36A)=Sof(H36C)=
 Sof(H36D)=Sof(C43A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=
 Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(C45A)=Sof(C46A)=Sof(H46C)=
 Sof(H46D)=1-FVAR(1)
 Sof(N1)=Sof(N8)=Sof(H8)=Sof(N37)=Sof(N44)=Sof(H44)=Sof(C7)=Sof(C2)=Sof(C3)=
 Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C42)=Sof(H42)=
 Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(C43)=
 Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(Cl1A)=Sof(O2A)=Sof(O4A)=Sof(O1A)=Sof(O3A)=1-FVAR(2)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
 Sof(Cl2A)=Sof(O6A)=Sof(O7A)=Sof(O5A)=Sof(O8A)=1-FVAR(3)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
7.a Free rotating group:
 Cl1A(O2A,O4A,O1A,O3A), Cl2A(O6A,O7A,O5A,O8A)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D), C20(H20A,H20B), C20A(H20C,H20D), C22(H22A,
 H22B), C22A(H22C,H22D), C25(H25A,H25B), C25A(H25C,H25D), C36(H36A,H36B),
 C36A(H36C,H36D), C46(H46A,H46B), C46A(H46C,H46D)
7.c Aromatic/amide H refined with riding coordinates:
 N8(H8), N8A(H8A), N18(H18), N34(H34), N44(H44), N44A(H44A), C3A(H3A),
 C6A(H6A), C5A(H5A), C4A(H4A), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13),
 C14(H14), C15(H15), C16(H16), C29(H29), C30(H30), C31(H31), C32(H32), C42(H42),
  C41(H41), C40(H40), C39(H39), C42A(H42A), C41A(H41A), C40A(H40A), C39A(H39A),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
7.d Fitted hexagon refined as free rotating group:
 C3A(C2A,C7A,C6A,C5A,C4A), C7(C2,C3,C4,C5,C6), C42(C41,C40,C39,C38,C43),
 C43A(C42A,C41A,C40A,C39A,C38A)
7.e Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C61(H61A,H61B,H61C)
;
_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 0.52301(9) 0.72651(7) 0.56122(17) 0.0280(4) Uani 1 1 d . . . . .
Mn2 Mn 0.45319(9) 0.73197(7) 0.22403(17) 0.0265(4) Uani 1 1 d . . . . .
O24 O 0.4890(5) 0.6832(2) 0.3869(11) 0.0298(15) Uani 1 1 d . . . . .
O47 O 0.5131(4) 0.8176(3) 0.5041(8) 0.0267(19) Uani 1 1 d . . . . .
O48 O 0.4713(4) 0.8192(3) 0.2941(8) 0.0257(18) Uani 1 1 d . . . . .
N1 N 0.4622(9) 0.7164(7) 0.6645(18) 0.0370(13) Uani 0.804(9) 1 d D . P A 1
N1A N 0.455(3) 0.714(2) 0.654(5) 0.0370(13) Uani 0.196(9) 1 d D . P A 2
N8 N 0.3956(8) 0.6558(5) 0.7266(15) 0.0370(13) Uani 0.804(9) 1 d D . P A 1
H8 H 0.3775 0.6227 0.7437 0.044 Uiso 0.804(9) 1 calc R . P A 1
N8A N 0.397(3) 0.6587(12) 0.702(5) 0.0370(13) Uani 0.196(9) 1 d D . P A 2
H8A H 0.3770 0.6262 0.7172 0.044 Uiso 0.196(9) 1 calc R . P A 2
N11 N 0.6274(5) 0.7145(5) 0.6898(11) 0.031(2) Uani 1 1 d . . . . .
N18 N 0.7152(5) 0.6549(5) 0.8165(10) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.7381 0.6222 0.8571 0.043 Uiso 1 1 calc R . . . .
N21 N 0.5309(5) 0.6177(4) 0.6117(10) 0.042(3) Uani 1 1 d D . . . .
N26 N 0.4394(5) 0.6262(4) 0.1517(11) 0.035(2) Uani 1 1 d D . . . .
N27 N 0.3480(6) 0.7215(4) 0.1041(11) 0.029(2) Uani 1 1 d . . . . .
N34 N 0.2565(6) 0.6685(4) -0.0172(10) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.2312 0.6368 -0.0576 0.040 Uiso 1 1 calc R . . . .
N37 N 0.5094(8) 0.7277(5) 0.1068(14) 0.0329(11) Uani 0.804(9) 1 d . . P A 1
N37A N 0.520(3) 0.711(2) 0.149(4) 0.0329(11) Uani 0.196(9) 1 d . . P A 2
N44 N 0.5582(6) 0.6697(5) 0.0128(12) 0.0329(11) Uani 0.804(9) 1 d . . P A 1
H44 H 0.5658 0.6375 -0.0252 0.040 Uiso 0.804(9) 1 calc R . P A 1
N44A N 0.583(2) 0.655(2) 0.086(4) 0.0329(11) Uani 0.196(9) 1 d . . P A 2
H44A H 0.6012 0.6227 0.0666 0.040 Uiso 0.196(9) 1 calc R . P A 2
C3A C 0.411(2) 0.8187(19) 0.669(5) 0.0370(13) Uani 0.196(9) 1 d . . P A 2
H3A H 0.4415 0.8410 0.6436 0.044 Uiso 0.196(9) 1 calc R . P A 2
C2A C 0.420(3) 0.756(2) 0.689(7) 0.0370(13) Uani 0.196(9) 1 d DG . P A 2
C7A C 0.375(3) 0.7233(13) 0.726(6) 0.0370(13) Uani 0.196(9) 1 d DG . P A 2
C6A C 0.323(2) 0.7537(16) 0.743(5) 0.0370(13) Uani 0.196(9) 1 d G . P A 2
H6A H 0.2925 0.7314 0.7679 0.044 Uiso 0.196(9) 1 calc R . P A 2
C5A C 0.3144(18) 0.8166(16) 0.723(4) 0.0370(13) Uani 0.196(9) 1 d G . P A 2
H5A H 0.2784 0.8374 0.7340 0.044 Uiso 0.196(9) 1 calc R . P A 2
C4A C 0.359(2) 0.8491(12) 0.686(5) 0.0370(13) Uani 0.196(9) 1 d G . P A 2
H4A H 0.3529 0.8921 0.6718 0.044 Uiso 0.196(9) 1 calc R . P A 2
C7 C 0.3811(8) 0.7124(3) 0.7403(14) 0.0370(13) Uani 0.804(9) 1 d . . P A 1
C2 C 0.4201(8) 0.7501(5) 0.6994(15) 0.0370(13) Uani 0.804(9) 1 d DG . P A 1
C3 C 0.4121(6) 0.8134(5) 0.6982(13) 0.0370(13) Uani 0.804(9) 1 d G . P A 1
H3 H 0.4387 0.8391 0.6703 0.044 Uiso 0.804(9) 1 calc R . P A 1
C4 C 0.3651(5) 0.8391(3) 0.7380(11) 0.0370(13) Uani 0.804(9) 1 d G . P A 1
H4 H 0.3597 0.8824 0.7372 0.044 Uiso 0.804(9) 1 calc R . P A 1
C5 C 0.3262(5) 0.8014(4) 0.7789(11) 0.0370(13) Uani 0.804(9) 1 d G . P A 1
H5 H 0.2941 0.8190 0.8060 0.044 Uiso 0.804(9) 1 calc R . P A 1
C6 C 0.3342(6) 0.7381(4) 0.7800(11) 0.0370(13) Uani 0.804(9) 1 d G . P A 1
H6 H 0.3076 0.7124 0.8080 0.044 Uiso 0.804(9) 1 calc R . P A 1
C9 C 0.4436(9) 0.6578(8) 0.6812(18) 0.0370(13) Uani 0.804(9) 1 d D . P A 1
C9A C 0.445(3) 0.651(3) 0.658(6) 0.0370(13) Uani 0.196(9) 1 d D . P A 2
C10 C 0.4698(8) 0.6012(7) 0.6312(18) 0.038(3) Uani 0.804(9) 1 d D . P A 1
H10A H 0.4815 0.5673 0.6936 0.045 Uiso 0.804(9) 1 calc R . P A 1
H10B H 0.4327 0.5868 0.5500 0.045 Uiso 0.804(9) 1 calc R . P A 1
C10A C 0.512(3) 0.611(2) 0.719(4) 0.038(3) Uani 0.196(9) 1 d D . P A 2
H10C H 0.5472 0.6281 0.7989 0.045 Uiso 0.196(9) 1 calc R . P A 2
H10D H 0.5019 0.5677 0.7317 0.045 Uiso 0.196(9) 1 calc R . P A 2
C12 C 0.6856(6) 0.7491(5) 0.7397(12) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.6961(7) 0.8119(6) 0.7228(12) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.6589 0.8374 0.6697 0.038 Uiso 1 1 calc R . . . .
C14 C 0.7602(7) 0.8342(6) 0.7840(13) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.7683 0.8764 0.7750 0.042 Uiso 1 1 calc R . . . .
C15 C 0.8164(7) 0.7963(7) 0.8622(14) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.8613 0.8138 0.9030 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8078(7) 0.7356(6) 0.8802(12) 0.036(3) Uani 1 1 d . . . . .
H16 H 0.8454 0.7106 0.9337 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7416(6) 0.7123(6) 0.8167(12) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.6472(6) 0.6593(6) 0.7412(13) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.5942(8) 0.6074(7) 0.7210(16) 0.038(3) Uani 0.804(9) 1 d . . P A 1
H20A H 0.6142 0.5678 0.7115 0.045 Uiso 0.804(9) 1 calc R . P A 1
H20B H 0.5847 0.6045 0.7971 0.045 Uiso 0.804(9) 1 calc R . P A 1
C20A C 0.6058(14) 0.609(3) 0.685(8) 0.038(3) Uani 0.196(9) 1 d D . P A 2
H20C H 0.6127 0.5789 0.7528 0.045 Uiso 0.196(9) 1 calc R . P A 2
H20D H 0.6234 0.5900 0.6272 0.045 Uiso 0.196(9) 1 calc R . P A 2
C22 C 0.480(2) 0.5870(18) 0.4987(14) 0.0293(15) Uani 0.196(9) 1 d D . P A 2
H22A H 0.4340 0.5893 0.4977 0.035 Uiso 0.196(9) 1 calc R . P A 2
H22B H 0.4930 0.5432 0.4994 0.035 Uiso 0.196(9) 1 calc R . P A 2
C22A C 0.5305(7) 0.5883(6) 0.4966(10) 0.0293(15) Uani 0.804(9) 1 d D . P A 1
H22C H 0.5771 0.5912 0.4986 0.035 Uiso 0.804(9) 1 calc R . P A 1
H22D H 0.5186 0.5444 0.4952 0.035 Uiso 0.804(9) 1 calc R . P A 1
C23 C 0.4797(8) 0.6187(4) 0.3811(12) 0.041(3) Uani 1 1 d D . . . .
C25 C 0.4831(7) 0.5946(6) 0.2597(12) 0.0293(15) Uani 0.804(9) 1 d D . P A 1
H25A H 0.5312 0.5981 0.2691 0.035 Uiso 0.804(9) 1 calc R . P A 1
H25B H 0.4704 0.5505 0.2492 0.035 Uiso 0.804(9) 1 calc R . P A 1
C25A C 0.436(2) 0.5890(16) 0.2568(15) 0.0293(15) Uani 0.196(9) 1 d D . P A 2
H25C H 0.3873 0.5866 0.2458 0.035 Uiso 0.196(9) 1 calc R . P A 2
H25D H 0.4524 0.5468 0.2549 0.035 Uiso 0.196(9) 1 calc R . P A 2
C28 C 0.2897(7) 0.7612(6) 0.0533(13) 0.033(3) Uani 1 1 d . . . . .
C29 C 0.2869(8) 0.8216(6) 0.0745(16) 0.047(4) Uani 1 1 d . . . . .
H29 H 0.3265 0.8446 0.1274 0.056 Uiso 1 1 calc R . . . .
C30 C 0.2196(8) 0.8484(7) 0.0113(16) 0.053(4) Uani 1 1 d . . . . .
H30 H 0.2135 0.8908 0.0219 0.063 Uiso 1 1 calc R . . . .
C31 C 0.1637(7) 0.8134(8) -0.0647(15) 0.049(4) Uani 1 1 d . . . . .
H31 H 0.1199 0.8327 -0.1060 0.059 Uiso 1 1 calc R . . . .
C32 C 0.1683(8) 0.7527(8) -0.0833(16) 0.049(4) Uani 1 1 d . . . . .
H32 H 0.1290 0.7289 -0.1348 0.058 Uiso 1 1 calc R . . . .
C33 C 0.2330(7) 0.7271(6) -0.0235(13) 0.036(3) Uani 1 1 d . . . . .
C35 C 0.3247(7) 0.6668(6) 0.0611(12) 0.033(3) Uani 1 1 d D . . . .
C36 C 0.3645(7) 0.6102(6) 0.1019(16) 0.0293(15) Uani 0.804(9) 1 d D . P A 1
H36A H 0.3514 0.5815 0.0293 0.035 Uiso 0.804(9) 1 calc R . P A 1
H36B H 0.3551 0.5901 0.1693 0.035 Uiso 0.804(9) 1 calc R . P A 1
C36A C 0.370(2) 0.619(2) 0.051(3) 0.0293(15) Uani 0.196(9) 1 d D . P A 2
H36C H 0.3519 0.5781 0.0583 0.035 Uiso 0.196(9) 1 calc R . P A 2
H36D H 0.3715 0.6216 -0.0325 0.035 Uiso 0.196(9) 1 calc R . P A 2
C42 C 0.6495(6) 0.7473(4) 0.0194(11) 0.0329(11) Uani 0.804(9) 1 d . . P A 1
H42 H 0.6727 0.7223 -0.0171 0.040 Uiso 0.804(9) 1 calc R . P A 1
C41 C 0.6706(6) 0.8076(4) 0.0532(12) 0.0329(11) Uani 0.804(9) 1 d G . P A 1
H41 H 0.7082 0.8238 0.0399 0.040 Uiso 0.804(9) 1 calc R . P A 1
C40 C 0.6366(7) 0.8442(4) 0.1065(13) 0.0329(11) Uani 0.804(9) 1 d G . P A 1
H40 H 0.6510 0.8854 0.1296 0.040 Uiso 0.804(9) 1 calc R . P A 1
C39 C 0.5816(7) 0.8204(6) 0.1261(13) 0.0329(11) Uani 0.804(9) 1 d G . P A 1
H39 H 0.5584 0.8454 0.1625 0.040 Uiso 0.804(9) 1 calc R . P A 1
C38 C 0.5606(6) 0.7602(6) 0.0923(13) 0.0329(11) Uani 0.804(9) 1 d G . P A 1
C43 C 0.5945(6) 0.7236(4) 0.0389(12) 0.0329(11) Uani 0.804(9) 1 d G . P A 1
C43A C 0.598(2) 0.7139(18) 0.078(4) 0.0329(11) Uani 0.196(9) 1 d . . P A 2
C42A C 0.650(2) 0.7301(16) 0.044(4) 0.0329(11) Uani 0.196(9) 1 d G . P A 2
H42A H 0.6739 0.6993 0.0202 0.040 Uiso 0.196(9) 1 calc R . P A 2
C41A C 0.669(2) 0.7913(18) 0.046(5) 0.0329(11) Uani 0.196(9) 1 d G . P A 2
H41A H 0.7051 0.8024 0.0230 0.040 Uiso 0.196(9) 1 calc R . P A 2
C40A C 0.635(3) 0.8364(15) 0.082(5) 0.0329(11) Uani 0.196(9) 1 d G . P A 2
H40A H 0.6474 0.8783 0.0829 0.040 Uiso 0.196(9) 1 calc R . P A 2
C39A C 0.582(3) 0.820(2) 0.116(5) 0.0329(11) Uani 0.196(9) 1 d G . P A 2
H39A H 0.5586 0.8511 0.1399 0.040 Uiso 0.196(9) 1 calc R . P A 2
C38A C 0.564(3) 0.759(3) 0.114(5) 0.0329(11) Uani 0.196(9) 1 d G . P A 2
C45 C 0.5084(8) 0.6741(6) 0.0553(15) 0.0329(11) Uani 0.804(9) 1 d . . P A 1
C45A C 0.532(3) 0.658(3) 0.133(5) 0.0329(11) Uani 0.196(9) 1 d . . P A 2
C46 C 0.4605(7) 0.6241(6) 0.0432(13) 0.0293(15) Uani 0.804(9) 1 d . . P A 1
H46A H 0.4830 0.5842 0.0439 0.035 Uiso 0.804(9) 1 calc R . P A 1
H46B H 0.4190 0.6277 -0.0388 0.035 Uiso 0.804(9) 1 calc R . P A 1
C46A C 0.508(3) 0.601(3) 0.159(6) 0.0293(15) Uani 0.196(9) 1 d . . P A 2
H46C H 0.5380 0.5848 0.2439 0.035 Uiso 0.196(9) 1 calc R . P A 2
H46D H 0.5009 0.5697 0.0928 0.035 Uiso 0.196(9) 1 calc R . P A 2
C49 C 0.4939(7) 0.8442(3) 0.4034(14) 0.0219(19) Uani 1 1 d . . . . .
C50 C 0.4967(6) 0.9138(4) 0.4042(13) 0.021(2) Uani 1 1 d . . . . .
C51 C 0.5245(6) 0.9438(5) 0.5226(11) 0.029(3) Uani 1 1 d . . . . .
H51 H 0.5405 0.9215 0.6003 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5274(7) 1.0084(5) 0.5207(12) 0.034(3) Uani 1 1 d . . . . .
H52 H 0.5485 1.0303 0.5986 0.041 Uiso 1 1 calc R . . . .
C53 C 0.5005(8) 1.0397(4) 0.4092(15) 0.041(3) Uani 1 1 d . . . . .
H53 H 0.5006 1.0833 0.4105 0.049 Uiso 1 1 calc R . . . .
C54 C 0.4727(7) 1.0094(6) 0.2933(13) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.4555 1.0311 0.2150 0.047 Uiso 1 1 calc R . . . .
C55 C 0.4711(6) 0.9458(5) 0.2969(10) 0.025(3) Uani 1 1 d . . . . .
H55 H 0.4506 0.9241 0.2186 0.030 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3229(5) 0.4805(4) 0.2890(9) 0.0268(17) Uani 0.575(13) 1 d . . P B 1
O1 O 0.3326(9) 0.5103(7) 0.4000(16) 0.0387(14) Uani 0.575(13) 1 d . . P B 1
O2 O 0.2667(9) 0.5148(6) 0.1850(15) 0.0387(14) Uani 0.575(13) 1 d . . P B 1
O3 O 0.2953(11) 0.4190(8) 0.284(2) 0.0387(14) Uani 0.575(13) 1 d . . P B 1
O4 O 0.3761(9) 0.4750(6) 0.2516(17) 0.0387(14) Uani 0.575(13) 1 d . . P B 1
Cl1A Cl 0.3044(5) 0.4764(5) 0.2602(11) 0.0268(17) Uani 0.425(13) 1 d . . P B 2
O2A O 0.2386(7) 0.5053(9) 0.1870(14) 0.0387(14) Uani 0.425(13) 1 d G . P B 2
O4A O 0.3424(10) 0.4715(7) 0.1837(17) 0.0387(14) Uani 0.425(13) 1 d G . P B 2
O1A O 0.3434(8) 0.5129(9) 0.3716(13) 0.0387(14) Uani 0.425(13) 1 d G . P B 2
O3A O 0.2934(11) 0.4160(6) 0.299(2) 0.0387(14) Uani 0.425(13) 1 d G . P B 2
Cl2 Cl 0.6552(4) 0.4737(3) 0.5167(7) 0.0541(19) Uani 0.667(9) 1 d . . P C 1
O5 O 0.6799(10) 0.5060(7) 0.6312(16) 0.062(2) Uani 0.667(9) 1 d . . P C 1
O6 O 0.5826(9) 0.4565(7) 0.4726(16) 0.062(2) Uani 0.667(9) 1 d . . P C 1
O7 O 0.6521(9) 0.5131(7) 0.4173(17) 0.062(2) Uani 0.667(9) 1 d . . P C 1
O8 O 0.6881(10) 0.4164(7) 0.5160(18) 0.062(2) Uani 0.667(9) 1 d . . P C 1
Cl2A Cl 0.6865(7) 0.4629(5) 0.5595(12) 0.0541(19) Uani 0.333(9) 1 d . . P C 2
O6A O 0.6132(7) 0.4608(11) 0.525(3) 0.062(2) Uani 0.333(9) 1 d G . P C 2
O7A O 0.6977(13) 0.4731(10) 0.4471(16) 0.062(2) Uani 0.333(9) 1 d G . P C 2
O5A O 0.7174(13) 0.5120(8) 0.6489(18) 0.062(2) Uani 0.333(9) 1 d G . P C 2
O8A O 0.7176(11) 0.4053(7) 0.617(2) 0.062(2) Uani 0.333(9) 1 d G . P C 2
N56 N 0.8408(8) 0.5752(7) 0.9414(16) 0.073(5) Uani 1 1 d . . . . .
C57 C 0.8291(9) 0.5258(8) 0.9268(16) 0.054(4) Uani 1 1 d . . . . .
C58 C 0.8131(12) 0.4596(8) 0.902(3) 0.097(8) Uani 1 1 d . . . . .
H58A H 0.7936 0.4521 0.8097 0.146 Uiso 1 1 calc GR . . . .
H58B H 0.7794 0.4475 0.9339 0.146 Uiso 1 1 calc GR . . . .
H58C H 0.8555 0.4356 0.9444 0.146 Uiso 1 1 calc GR . . . .
N59 N 0.1564(6) 0.4300(5) 0.3749(11) 0.044(3) Uani 1 1 d . . . . .
C60 C 0.1652(7) 0.4818(6) 0.3851(13) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.1761(10) 0.5478(6) 0.3934(18) 0.059(4) Uani 1 1 d . . . . .
H61A H 0.2211 0.5571 0.4633 0.088 Uiso 1 1 calc GR . . . .
H61B H 0.1395 0.5678 0.4092 0.088 Uiso 1 1 calc GR . . . .
H61C H 0.1750 0.5630 0.3132 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O24 2.065(10) . ?
Mn1 O47 2.075(7) . ?
Mn1 N1 2.125(17) . ?
Mn1 N1A 2.16(6) . ?
Mn1 N11 2.106(11) . ?
Mn1 N21 2.431(10) . ?
Mn2 O24 2.016(10) . ?
Mn2 O48 2.039(7) . ?
Mn2 N26 2.429(10) . ?
Mn2 N27 2.093(11) . ?
Mn2 N37 2.170(14) . ?
Mn2 N37A 2.02(5) . ?
O24 C23 1.417(11) . ?
O47 C49 1.210(15) . ?
O48 C49 1.273(15) . ?
N1 C2 1.352(14) . ?
N1 C9 1.376(16) . ?
N1A C2A 1.362(18) . ?
N1A C9A 1.38(2) . ?
N8 H8 0.8800 . ?
N8 C7 1.299(14) . ?
N8 C9 1.341(18) . ?
N8A H8A 0.8800 . ?
N8A C7A 1.54(3) . ?
N8A C9A 1.34(2) . ?
N11 C12 1.355(16) . ?
N11 C19 1.330(15) . ?
N18 H18 0.8800 . ?
N18 C17 1.371(16) . ?
N18 C19 1.342(16) . ?
N21 C10 1.464(17) . ?
N21 C10A 1.47(2) . ?
N21 C20 1.424(19) . ?
N21 C20A 1.47(2) . ?
N21 C22 1.458(12) . ?
N21 C22A 1.480(10) . ?
N26 C25 1.386(17) . ?
N26 C25A 1.496(14) . ?
N26 C36 1.494(17) . ?
N26 C36A 1.45(4) . ?
N26 C46 1.511(17) . ?
N26 C46A 1.53(6) . ?
N27 C28 1.421(16) . ?
N27 C35 1.305(15) . ?
N34 H34 0.8800 . ?
N34 C33 1.363(16) . ?
N34 C35 1.351(16) . ?
N37 C38 1.374(15) . ?
N37 C45 1.309(18) . ?
N37A C38A 1.57(7) . ?
N37A C45A 1.21(8) . ?
N44 H44 0.8800 . ?
N44 C43 1.370(13) . ?
N44 C45 1.354(17) . ?
N44A H44A 0.8800 . ?
N44A C43A 1.33(6) . ?
N44A C45A 1.41(8) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C3A C4A 1.3900 . ?
C2A C7A 1.3900 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C7 C2 1.3900 . ?
C7 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C9 C10 1.57(2) . ?
C9A C10A 1.57(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C12 C13 1.414(17) . ?
C12 C17 1.400(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.337(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(18) . ?
C19 C20 1.548(19) . ?
C19 C20A 1.38(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(14) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23 1.474(12) . ?
C23 C25 1.535(12) . ?
C23 C25A 1.492(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C28 C29 1.345(18) . ?
C28 C33 1.376(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.43(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.35(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(19) . ?
C35 C36 1.459(18) . ?
C35 C36A 1.46(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 C43 1.3900 . ?
C43A C42A 1.3900 . ?
C43A C38A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C45 C46 1.462(18) . ?
C45A C46A 1.43(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C49 C50 1.518(10) . ?
C50 C51 1.406(16) . ?
C50 C55 1.326(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.411(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(16) . ?
C55 H55 0.9500 . ?
Cl1 O1 1.379(18) . ?
Cl1 O2 1.491(16) . ?
Cl1 O3 1.456(16) . ?
Cl1 O4 1.386(15) . ?
Cl1A O2A 1.4407 . ?
Cl1A O4A 1.4424 . ?
Cl1A O1A 1.4420 . ?
Cl1A O3A 1.4429 . ?
Cl2 O5 1.396(16) . ?
Cl2 O6 1.461(18) . ?
Cl2 O7 1.419(18) . ?
Cl2 O8 1.434(17) . ?
Cl2A O6A 1.4430 . ?
Cl2A O7A 1.4428 . ?
Cl2A O5A 1.4406 . ?
Cl2A O8A 1.4442 . ?
N56 C57 1.10(2) . ?
C57 C58 1.48(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N59 C60 1.143(17) . ?
C60 C61 1.453(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
O24 Mn1 O47 100.3(3) . . ?
O24 Mn1 N1 117.6(6) . . ?
O24 Mn1 N1A 113.6(16) . . ?
O24 Mn1 N11 117.5(4) . . ?
O24 Mn1 N21 75.5(3) . . ?
O47 Mn1 N1 106.0(5) . . ?
O47 Mn1 N1A 106.5(12) . . ?
O47 Mn1 N11 106.2(4) . . ?
O47 Mn1 N21 175.8(4) . . ?
N1 Mn1 N21 76.1(5) . . ?
N1A Mn1 N21 75.3(12) . . ?
N11 Mn1 N1 107.8(6) . . ?
N11 Mn1 N1A 111.3(15) . . ?
N11 Mn1 N21 76.4(4) . . ?
O24 Mn2 O48 100.7(3) . . ?
O24 Mn2 N26 76.4(3) . . ?
O24 Mn2 N27 115.9(4) . . ?
O24 Mn2 N37 118.5(5) . . ?
O24 Mn2 N37A 103.3(14) . . ?
O48 Mn2 N26 176.0(4) . . ?
O48 Mn2 N27 109.6(4) . . ?
O48 Mn2 N37 103.3(4) . . ?
N27 Mn2 N26 74.3(4) . . ?
N27 Mn2 N37 107.7(5) . . ?
N37 Mn2 N26 76.1(4) . . ?
N37A Mn2 O48 109.8(15) . . ?
N37A Mn2 N26 68.6(15) . . ?
N37A Mn2 N27 116.4(13) . . ?
Mn2 O24 Mn1 120.9(3) . . ?
C23 O24 Mn1 119.0(8) . . ?
C23 O24 Mn2 119.3(8) . . ?
C49 O47 Mn1 135.6(7) . . ?
C49 O48 Mn2 136.5(7) . . ?
C2 N1 Mn1 139.6(12) . . ?
C2 N1 C9 101.0(15) . . ?
C9 N1 Mn1 117.4(10) . . ?
C2A N1A Mn1 130(5) . . ?
C2A N1A C9A 123(6) . . ?
C9A N1A Mn1 107(2) . . ?
C7 N8 H8 126.9 . . ?
C7 N8 C9 106.2(12) . . ?
C9 N8 H8 126.9 . . ?
C7A N8A H8A 119.6 . . ?
C9A N8A H8A 119.6 . . ?
C9A N8A C7A 121(4) . . ?
C12 N11 Mn1 137.4(8) . . ?
C19 N11 Mn1 118.0(8) . . ?
C19 N11 C12 104.6(10) . . ?
C17 N18 H18 127.3 . . ?
C19 N18 H18 127.3 . . ?
C19 N18 C17 105.5(10) . . ?
C10 N21 Mn1 107.6(8) . . ?
C10 N21 C22A 111.9(11) . . ?
C10A N21 Mn1 107(2) . . ?
C20 N21 Mn1 108.1(8) . . ?
C20 N21 C10 113.2(12) . . ?
C20 N21 C22A 112.0(11) . . ?
C20A N21 Mn1 102(3) . . ?
C20A N21 C10A 97(4) . . ?
C22 N21 Mn1 106.4(16) . . ?
C22 N21 C10A 110(3) . . ?
C22 N21 C20A 132(4) . . ?
C22A N21 Mn1 103.3(7) . . ?
C25 N26 Mn2 102.9(8) . . ?
C25 N26 C36 115.5(11) . . ?
C25 N26 C46 114.5(10) . . ?
C25A N26 Mn2 105.8(15) . . ?
C25A N26 C46A 98(3) . . ?
C36 N26 Mn2 107.9(7) . . ?
C36 N26 C46 108.9(11) . . ?
C36A N26 Mn2 108.2(14) . . ?
C36A N26 C25A 102(2) . . ?
C36A N26 C46A 129(3) . . ?
C46 N26 Mn2 106.4(7) . . ?
C46A N26 Mn2 110(2) . . ?
C28 N27 Mn2 135.4(8) . . ?
C35 N27 Mn2 118.7(8) . . ?
C35 N27 C28 105.9(10) . . ?
C33 N34 H34 125.4 . . ?
C35 N34 H34 125.4 . . ?
C35 N34 C33 109.2(10) . . ?
C38 N37 Mn2 137.7(10) . . ?
C45 N37 Mn2 115.0(9) . . ?
C45 N37 C38 105.1(12) . . ?
C38A N37A Mn2 124(3) . . ?
C45A N37A Mn2 122(4) . . ?
C45A N37A C38A 113(5) . . ?
C43 N44 H44 125.7 . . ?
C45 N44 H44 125.7 . . ?
C45 N44 C43 108.6(11) . . ?
C43A N44A H44A 128.5 . . ?
C43A N44A C45A 103(5) . . ?
C45A N44A H44A 128.5 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
N1A C2A C3A 132(4) . . ?
N1A C2A C7A 107(5) . . ?
C7A C2A C3A 120.0 . . ?
C2A C7A N8A 97(3) . . ?
C2A C7A C6A 120.0 . . ?
C6A C7A N8A 141(4) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
N8 C7 C2 108.1(10) . . ?
N8 C7 C6 131.9(10) . . ?
C2 C7 C6 120.0 . . ?
N1 C2 C7 110.9(11) . . ?
N1 C2 C3 129.1(11) . . ?
C3 C2 C7 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C9 C10 120.5(12) . . ?
N8 C9 N1 113.8(15) . . ?
N8 C9 C10 125.1(14) . . ?
N1A C9A C10A 116(4) . . ?
N8A C9A N1A 93(5) . . ?
N8A C9A C10A 127(3) . . ?
N21 C10 C9 110.4(12) . . ?
N21 C10 H10A 109.6 . . ?
N21 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N21 C10A C9A 95(3) . . ?
N21 C10A H10C 112.7 . . ?
N21 C10A H10D 112.7 . . ?
C9A C10A H10C 112.7 . . ?
C9A C10A H10D 112.7 . . ?
H10C C10A H10D 110.2 . . ?
N11 C12 C13 130.6(12) . . ?
N11 C12 C17 109.5(10) . . ?
C17 C12 C13 120.0(12) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(12) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(12) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.9(12) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.6(12) . . ?
C17 C16 H16 121.7 . . ?
N18 C17 C12 106.4(11) . . ?
N18 C17 C16 131.4(12) . . ?
C16 C17 C12 122.1(12) . . ?
N11 C19 N18 113.9(11) . . ?
N11 C19 C20 121.4(11) . . ?
N11 C19 C20A 119(2) . . ?
N18 C19 C20 124.6(11) . . ?
N18 C19 C20A 123(2) . . ?
N21 C20 C19 112.1(11) . . ?
N21 C20 H20A 109.2 . . ?
N21 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N21 C20A H20C 107.4 . . ?
N21 C20A H20D 107.4 . . ?
C19 C20A N21 120(5) . . ?
C19 C20A H20C 107.4 . . ?
C19 C20A H20D 107.4 . . ?
H20C C20A H20D 107.0 . . ?
N21 C22 H22A 110.0 . . ?
N21 C22 H22B 110.0 . . ?
N21 C22 C23 108.7(13) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
N21 C22A H22C 109.6 . . ?
N21 C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?
C23 C22A N21 110.4(10) . . ?
C23 C22A H22C 109.6 . . ?
C23 C22A H22D 109.6 . . ?
O24 C23 C22 117.2(17) . . ?
O24 C23 C22A 111.6(11) . . ?
O24 C23 C25 108.9(11) . . ?
O24 C23 C25A 119.6(16) . . ?
C22A C23 C25 112.2(10) . . ?
C25A C23 C22 115.6(11) . . ?
N26 C25 C23 112.6(11) . . ?
N26 C25 H25A 109.1 . . ?
N26 C25 H25B 109.1 . . ?
C23 C25 H25A 109.1 . . ?
C23 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N26 C25A H25C 109.9 . . ?
N26 C25A H25D 109.9 . . ?
C23 C25A N26 108.9(16) . . ?
C23 C25A H25C 109.9 . . ?
C23 C25A H25D 109.9 . . ?
H25C C25A H25D 108.3 . . ?
C29 C28 N27 128.3(13) . . ?
C29 C28 C33 123.4(13) . . ?
C33 C28 N27 108.3(10) . . ?
C28 C29 H29 122.6 . . ?
C28 C29 C30 114.8(14) . . ?
C30 C29 H29 122.6 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(14) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 122.9(13) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 121.9 . . ?
C31 C32 C33 116.3(14) . . ?
C33 C32 H32 121.9 . . ?
N34 C33 C28 105.6(12) . . ?
N34 C33 C32 132.5(14) . . ?
C32 C33 C28 121.9(13) . . ?
N27 C35 N34 111.0(11) . . ?
N27 C35 C36 125.0(12) . . ?
N27 C35 C36A 122(2) . . ?
N34 C35 C36 123.7(11) . . ?
N34 C35 C36A 122(2) . . ?
N26 C36 H36A 110.1 . . ?
N26 C36 H36B 110.1 . . ?
C35 C36 N26 108.0(10) . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N26 C36A C35 110(2) . . ?
N26 C36A H36C 109.6 . . ?
N26 C36A H36D 109.6 . . ?
C35 C36A H36C 109.6 . . ?
C35 C36A H36D 109.6 . . ?
H36C C36A H36D 108.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
N37 C38 C39 129.1(10) . . ?
N37 C38 C43 110.8(10) . . ?
C39 C38 C43 120.0 . . ?
N44 C43 C42 136.3(9) . . ?
N44 C43 C38 103.6(9) . . ?
C38 C43 C42 120.0 . . ?
N44A C43A C42A 120(4) . . ?
N44A C43A C38A 120(4) . . ?
C42A C43A C38A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C43A C38A N37A 93(3) . . ?
C39A C38A N37A 147(3) . . ?
C39A C38A C43A 120.0 . . ?
N37 C45 N44 111.7(12) . . ?
N37 C45 C46 125.6(12) . . ?
N44 C45 C46 122.7(12) . . ?
N37A C45A N44A 111(5) . . ?
N37A C45A C46A 131(6) . . ?
N44A C45A C46A 117(5) . . ?
N26 C46 H46A 109.6 . . ?
N26 C46 H46B 109.6 . . ?
C45 C46 N26 110.1(10) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
N26 C46A H46C 112.5 . . ?
N26 C46A H46D 112.5 . . ?
C45A C46A N26 96(4) . . ?
C45A C46A H46C 112.5 . . ?
C45A C46A H46D 112.5 . . ?
H46C C46A H46D 110.0 . . ?
O47 C49 O48 125.9(7) . . ?
O47 C49 C50 118.5(12) . . ?
O48 C49 C50 115.6(11) . . ?
C51 C50 C49 117.9(11) . . ?
C55 C50 C49 121.4(11) . . ?
C55 C50 C51 120.6(8) . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.8(11) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(11) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(9) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 121.5 . . ?
C53 C54 C55 116.9(11) . . ?
C55 C54 H54 121.5 . . ?
C50 C55 C54 123.2(10) . . ?
C50 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
O1 Cl1 O2 105.6(9) . . ?
O1 Cl1 O3 111.3(10) . . ?
O1 Cl1 O4 121.3(12) . . ?
O3 Cl1 O2 104.9(11) . . ?
O4 Cl1 O2 105.9(10) . . ?
O4 Cl1 O3 106.5(9) . . ?
O2A Cl1A O4A 109.4 . . ?
O2A Cl1A O1A 109.5 . . ?
O2A Cl1A O3A 109.5 . . ?
O4A Cl1A O3A 109.4 . . ?
O1A Cl1A O4A 109.5 . . ?
O1A Cl1A O3A 109.5 . . ?
O5 Cl2 O6 112.0(10) . . ?
O5 Cl2 O7 109.7(10) . . ?
O5 Cl2 O8 117.3(12) . . ?
O7 Cl2 O6 101.3(11) . . ?
O7 Cl2 O8 112.1(11) . . ?
O8 Cl2 O6 103.0(10) . . ?
O6A Cl2A O8A 109.4 . . ?
O7A Cl2A O6A 109.5 . . ?
O7A Cl2A O8A 109.4 . . ?
O5A Cl2A O6A 109.5 . . ?
O5A Cl2A O7A 109.6 . . ?
O5A Cl2A O8A 109.4 . . ?
N56 C57 C58 178(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N59 C60 C61 177.9(17) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 Cl1 0.88 2.69 3.567(15) 178 2_565
N8 H8 O3 0.88 2.20 2.99(2) 149 2_565
N8 H8 O4 0.88 2.13 2.914(19) 148 2_565
N8A H8A O4A 0.88 2.23 3.04(7) 152 2_565
N8A H8A O3A 0.88 2.53 3.30(7) 148 2_565
N34 H34 N59 0.88 2.05 2.911(14) 164 2_564
C20 H20B O6 0.99 2.45 3.34(2) 150 2_565
C20 H20B O8 0.99 2.60 3.19(3) 118 2_565
C20A H20C O7A 0.99 2.49 3.36(7) 146 2_565

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 O24 C23 C22 13(3) . . . . ?
Mn1 O24 C23 C22A -33.2(15) . . . . ?
Mn1 O24 C23 C25 -157.7(8) . . . . ?
Mn1 O24 C23 C25A 161(2) . . . . ?
Mn1 O47 C49 O48 1(2) . . . . ?
Mn1 O47 C49 C50 -178.4(8) . . . . ?
Mn1 N1 C2 C7 164.5(14) . . . . ?
Mn1 N1 C2 C3 -15(3) . . . . ?
Mn1 N1 C9 N8 -168.7(12) . . . . ?
Mn1 N1 C9 C10 3(2) . . . . ?
Mn1 N1A C2A C3A 5(6) . . . . ?
Mn1 N1A C2A C7A 170(4) . . . . ?
Mn1 N1A C9A N8A -172(3) . . . . ?
Mn1 N1A C9A C10A 53(4) . . . . ?
Mn1 N11 C12 C13 2(2) . . . . ?
Mn1 N11 C12 C17 -176.2(10) . . . . ?
Mn1 N11 C19 N18 176.6(10) . . . . ?
Mn1 N11 C19 C20 -7.5(18) . . . . ?
Mn1 N11 C19 C20A 18(4) . . . . ?
Mn1 N21 C10 C9 -28.7(15) . . . . ?
Mn1 N21 C10A C9A 48(4) . . . . ?
Mn1 N21 C20 C19 -21.0(15) . . . . ?
Mn1 N21 C20A C19 21(7) . . . . ?
Mn1 N21 C22 C23 38(4) . . . . ?
Mn1 N21 C22A C23 -41.3(11) . . . . ?
Mn2 O24 C23 C22 -156(2) . . . . ?
Mn2 O24 C23 C22A 157.4(8) . . . . ?
Mn2 O24 C23 C25 33.0(14) . . . . ?
Mn2 O24 C23 C25A -8(3) . . . . ?
Mn2 O48 C49 O47 1(2) . . . . ?
Mn2 O48 C49 C50 -179.1(8) . . . . ?
Mn2 N26 C25 C23 40.7(11) . . . . ?
Mn2 N26 C25A C23 -32(4) . . . . ?
Mn2 N26 C36 C35 25.4(14) . . . . ?
Mn2 N26 C36A C35 -22(3) . . . . ?
Mn2 N26 C46 C45 25.1(13) . . . . ?
Mn2 N26 C46A C45A -32(4) . . . . ?
Mn2 N27 C28 C29 -2(2) . . . . ?
Mn2 N27 C28 C33 178.8(10) . . . . ?
Mn2 N27 C35 N34 -178.4(8) . . . . ?
Mn2 N27 C35 C36 7.9(18) . . . . ?
Mn2 N27 C35 C36A -24(2) . . . . ?
Mn2 N37 C38 C39 -22(2) . . . . ?
Mn2 N37 C38 C43 156.5(11) . . . . ?
Mn2 N37 C45 N44 -163.6(10) . . . . ?
Mn2 N37 C45 C46 16(2) . . . . ?
Mn2 N37A C38A C43A 177(3) . . . . ?
Mn2 N37A C38A C39A 4(7) . . . . ?
Mn2 N37A C45A N44A -177(3) . . . . ?
Mn2 N37A C45A C46A -1(6) . . . . ?
O24 C23 C25 N26 -51.2(15) . . . . ?
O24 C23 C25A N26 30(4) . . . . ?
O47 C49 C50 C51 3.0(18) . . . . ?
O47 C49 C50 C55 -174.2(12) . . . . ?
O48 C49 C50 C51 -176.8(11) . . . . ?
O48 C49 C50 C55 6.0(19) . . . . ?
N1 C2 C3 C4 179.7(16) . . . . ?
N1 C9 C10 N21 20(2) . . . . ?
N1A C2A C7A N8A 0.0(3) . . . . ?
N1A C2A C7A C6A -167(4) . . . . ?
N1A C9A C10A N21 -72(5) . . . . ?
N8 C7 C2 N1 -2.8(11) . . . . ?
N8 C7 C2 C3 177.0(13) . . . . ?
N8 C7 C6 C5 -176.2(16) . . . . ?
N8 C9 C10 N21 -169.3(14) . . . . ?
N8A C7A C6A C5A -160(6) . . . . ?
N8A C9A C10A N21 171(5) . . . . ?
N11 C12 C13 C14 -179.5(13) . . . . ?
N11 C12 C17 N18 -2.4(14) . . . . ?
N11 C12 C17 C16 -180.0(12) . . . . ?
N11 C19 C20 N21 21(2) . . . . ?
N11 C19 C20A N21 -28(8) . . . . ?
N18 C19 C20 N21 -163.4(14) . . . . ?
N18 C19 C20A N21 175(4) . . . . ?
N21 C22 C23 O24 -36(4) . . . . ?
N21 C22 C23 C25A 174(3) . . . . ?
N21 C22A C23 O24 51.1(15) . . . . ?
N21 C22A C23 C25 173.6(10) . . . . ?
N27 C28 C29 C30 -178.5(14) . . . . ?
N27 C28 C33 N34 1.0(16) . . . . ?
N27 C28 C33 C32 178.0(14) . . . . ?
N27 C35 C36 N26 -24.5(19) . . . . ?
N27 C35 C36A N26 32(4) . . . . ?
N34 C35 C36 N26 162.5(12) . . . . ?
N34 C35 C36A N26 -176.4(19) . . . . ?
N37 C38 C43 N44 4.7(12) . . . . ?
N37 C38 C43 C42 -178.3(13) . . . . ?
N37 C45 C46 N26 -30(2) . . . . ?
N37A C45A C46A N26 26(7) . . . . ?
N44 C45 C46 N26 149.7(13) . . . . ?
N44A C43A C42A C41A -175(4) . . . . ?
N44A C43A C38A N37A -0.1(3) . . . . ?
N44A C43A C38A C39A 175(3) . . . . ?
N44A C45A C46A N26 -159(3) . . . . ?
C3A C2A C7A N8A 167(4) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C2A N1A C9A N8A -0.1(7) . . . . ?
C2A N1A C9A C10A -134(5) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C7A C6A C5A 0.0 . . . . ?
C7A N8A C9A N1A 0.1(8) . . . . ?
C7A N8A C9A C10A 127(7) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C2A N1A 164(5) . . . . ?
C4A C3A C2A C7A 0.0 . . . . ?
C7 N8 C9 N1 0.3(18) . . . . ?
C7 N8 C9 C10 -170.9(17) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C2 N1 C9 N8 -1.9(17) . . . . ?
C2 N1 C9 C10 169.8(17) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C6 C7 C2 N1 -179.8(13) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C9 N1 C2 C7 2.7(13) . . . . ?
C9 N1 C2 C3 -177.0(13) . . . . ?
C9 N8 C7 C2 1.4(13) . . . . ?
C9 N8 C7 C6 177.9(13) . . . . ?
C9A N1A C2A C3A -165(5) . . . . ?
C9A N1A C2A C7A 0.0(4) . . . . ?
C9A N8A C7A C2A -0.1(8) . . . . ?
C9A N8A C7A C6A 162(5) . . . . ?
C10 N21 C20 C19 -140.1(13) . . . . ?
C10 N21 C22A C23 74.2(13) . . . . ?
C10A N21 C20A C19 -88(6) . . . . ?
C10A N21 C22 C23 153(3) . . . . ?
C12 N11 C19 N18 -3.1(17) . . . . ?
C12 N11 C19 C20 172.9(13) . . . . ?
C12 N11 C19 C20A -162(4) . . . . ?
C12 C13 C14 C15 0.9(19) . . . . ?
C13 C12 C17 N18 178.8(11) . . . . ?
C13 C12 C17 C16 1.3(19) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 N18 -178.1(13) . . . . ?
C15 C16 C17 C12 -1.3(19) . . . . ?
C17 N18 C19 N11 1.6(17) . . . . ?
C17 N18 C19 C20 -174.3(14) . . . . ?
C17 N18 C19 C20A 160(5) . . . . ?
C17 C12 C13 C14 -1.1(18) . . . . ?
C19 N11 C12 C13 -178.2(14) . . . . ?
C19 N11 C12 C17 3.3(15) . . . . ?
C19 N18 C17 C12 0.6(15) . . . . ?
C19 N18 C17 C16 177.8(14) . . . . ?
C20 N21 C10 C9 90.7(15) . . . . ?
C20 N21 C22A C23 -157.4(11) . . . . ?
C20A N21 C10A C9A 153(4) . . . . ?
C20A N21 C22 C23 -86(5) . . . . ?
C22 N21 C10A C9A -67(4) . . . . ?
C22 N21 C20A C19 146(5) . . . . ?
C22 C23 C25A N26 179(3) . . . . ?
C22A N21 C10 C9 -141.5(13) . . . . ?
C22A N21 C20 C19 92.2(15) . . . . ?
C22A C23 C25 N26 -175.2(11) . . . . ?
C25 N26 C36 C35 139.8(12) . . . . ?
C25 N26 C46 C45 -87.8(13) . . . . ?
C25A N26 C36A C35 89(4) . . . . ?
C25A N26 C46A C45A -142(4) . . . . ?
C28 N27 C35 N34 2.3(15) . . . . ?
C28 N27 C35 C36 -171.5(14) . . . . ?
C28 N27 C35 C36A 156.6(18) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C28 C33 N34 -178.1(14) . . . . ?
C29 C28 C33 C32 -1(2) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C31 C32 C33 N34 177.5(16) . . . . ?
C31 C32 C33 C28 1(2) . . . . ?
C33 N34 C35 N27 -1.7(16) . . . . ?
C33 N34 C35 C36 172.2(13) . . . . ?
C33 N34 C35 C36A -156(2) . . . . ?
C33 C28 C29 C30 0(2) . . . . ?
C35 N27 C28 C29 177.0(15) . . . . ?
C35 N27 C28 C33 -2.0(15) . . . . ?
C35 N34 C33 C28 0.3(16) . . . . ?
C35 N34 C33 C32 -176.2(16) . . . . ?
C36 N26 C25 C23 -76.6(14) . . . . ?
C36 N26 C46 C45 141.2(11) . . . . ?
C36A N26 C25A C23 -145(3) . . . . ?
C36A N26 C46A C45A 105(4) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C42 C43 N44 175.9(15) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 N37 177.9(15) . . . . ?
C40 C39 C38 C43 0.0 . . . . ?
C39 C38 C43 N44 -177.1(11) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C38 N37 C45 N44 2.4(18) . . . . ?
C38 N37 C45 C46 -177.6(14) . . . . ?
C43 N44 C45 N37 0.5(17) . . . . ?
C43 N44 C45 C46 -179.5(13) . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C43A N44A C45A N37A -0.1(7) . . . . ?
C43A N44A C45A C46A -177(6) . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?
C42A C43A C38A N37A -175(3) . . . . ?
C42A C43A C38A C39A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A N37A 171(6) . . . . ?
C40A C39A C38A C43A 0.0 . . . . ?
C38A N37A C45A N44A 0.1(6) . . . . ?
C38A N37A C45A C46A 176(7) . . . . ?
C38A C43A C42A C41A 0.0 . . . . ?
C45 N37 C38 C39 177.5(11) . . . . ?
C45 N37 C38 C43 -4.4(16) . . . . ?
C45 N44 C43 C42 -179.4(11) . . . . ?
C45 N44 C43 C38 -3.1(13) . . . . ?
C45A N37A C38A C43A 0.0(4) . . . . ?
C45A N37A C38A C39A -172(6) . . . . ?
C45A N44A C43A C42A 175(3) . . . . ?
C45A N44A C43A C38A 0.1(6) . . . . ?
C46 N26 C25 C23 155.7(10) . . . . ?
C46 N26 C36 C35 -89.7(13) . . . . ?
C46A N26 C25A C23 82(4) . . . . ?
C46A N26 C36A C35 -160(3) . . . . ?
C49 C50 C51 C52 179.1(12) . . . . ?
C49 C50 C55 C54 -179.9(12) . . . . ?
C50 C51 C52 C53 4(2) . . . . ?
C51 C50 C55 C54 3(2) . . . . ?
C51 C52 C53 C54 -4(2) . . . . ?
C52 C53 C54 C55 3(2) . . . . ?
C53 C54 C55 C50 -2(2) . . . . ?
C55 C50 C51 C52 -4(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a Mitegen holder'
_olex2_submission_original_sample_id AMM636
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(5)
2 0.49(5)

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1822647'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;


####original filename tcd609b

_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C37 H36 Cu2 N10 O3, 2(Cl O4), 0.5(C4 H10 O), 1.5(C2 H3 N)'
_chemical_formula_sum            'C42 H45.50 Cl2 Cu2 N11.50 O11.50'
_chemical_formula_weight         1093.38
_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'
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                   12.8864(8)
_cell_length_b                   13.1530(8)
_cell_length_c                   16.6060(11)
_cell_angle_alpha                80.111(2)
_cell_angle_beta                 71.250(2)
_cell_angle_gamma                61.8690(10)
_cell_volume                     2349.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0479 before and 0.0373 after correction. The Ratio of minimum to maximum transmission is 0.8954. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_recrystallization_method 
'crystallized fom a saturared acetonitrile solution'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.295
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8734
_reflns_number_total             9654
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.020
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9654
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.065
_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)+(0.0771P)²+12.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          
'4 partially occupied MeCN moelcues in asymmetric unit. N51, 43; N54, 62; N59, 31; N62, 14% occupied. Total = 1.5 MeCN per asymmetric unit. One perchlorate Cl1/Cl3 is disordered over two positions with ocupacnies of 54:46%. Cl3 perchlorate shares psace wit ha half occupied diethyl ether molecule. Restraints (DFIX, SADI, ISOR, SUMP for MeCN occupancy) and constraints (EADP) were used in the model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C66 = C63-C64
 1.54 with sigma of 0.02
 O65-C64 = O65-C66
 1.4 with sigma of 0.01
 C66-C64
 1.7 with sigma of 0.01
 C64-C66
 1.75 with sigma of 0.001
 N62-C61
 1.15 with sigma of 0.01
 C60-C61
 1.54 with sigma of 0.01
 H43_$1-H64A
 2.1 with sigma of 0.01
 C64-C63 \\sim C67-C66
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(N62) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C56) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O2) = Uanis(O4) = Uanis(O1) = Uanis(O3)
Uanis(Cl3) = Uanis(Cl1)
Uanis(O10) = Uanis(O11) = Uanis(O12) = Uanis(O9)
Uanis(C63) = Uanis(C64) = Uanis(O65) = Uanis(C66) = Uanis(C67)
Uanis(N62) = Uanis(C61) = Uanis(C60)
4. Others
 1*[Sof(N54)+Sof(C55)+Sof(C56)+Sof(H56A)+Sof(H56B)+Sof(H56C)]+1*[Sof(N51)+
 Sof(C52)+Sof(C53)+Sof(H53A)+Sof(H53B)+Sof(H53C)]+1*[Sof(C57)+Sof(H57A)+
 Sof(H57B)+Sof(H57C)+Sof(C58)+Sof(N59)]+1*[Sof(C60)+Sof(H60A)+Sof(H60B)+
 Sof(H60C)+Sof(C61)+Sof(N62)]=1.5 with esd of 0.001
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=1-FVAR(1)
 Sof(O1)=Sof(Cl1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(N54)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(N51)=Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(3)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(N59)=FVAR(4)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(N62)=FVAR(5)
 Fixed Sof: C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) O65(0.5) C66(0.5) H66A(0.5) H66B(0.5) C67(0.5) H67A(0.5) H67B(0.5)
 H67C(0.5)
5.a Ternary CH refined with riding coordinates:
 C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C20(H20A,H20B), C22(H22A,H22B), C25(H25A,H25B), C35(H35A,
 H35B), C45(H45A,H45B), C64(H64A,H64B), C66(H66A,H66B)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), N8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), N18(H18), C28(H28), C29(H29), C30(H30), C31(H31), N33(H33), C38(H38),
  C39(H39), C40(H40), C41(H41), N43(H43)
5.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C), C57(H57A,H57B,
 H57C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C)
;
_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
N1 N 0.4596(3) 0.1631(3) 0.4619(2) 0.0248(7) Uani 1 1 d . . . . .
Cu1 Cu 0.43613(4) 0.23384(4) 0.35053(3) 0.02289(14) Uani 1 1 d . . . . .
C2 C 0.5510(4) 0.1143(4) 0.5035(3) 0.0285(9) Uani 1 1 d . . . . .
Cu2 Cu 0.45373(4) 0.24939(5) 0.13784(3) 0.02431(14) Uani 1 1 d . . . . .
C3 C 0.6749(4) 0.0872(4) 0.4731(3) 0.0304(9) Uani 1 1 d . . . . .
H3 H 0.711445 0.097623 0.414651 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7428(5) 0.0442(4) 0.5318(3) 0.0403(12) Uani 1 1 d . . . . .
H4 H 0.827454 0.025675 0.513395 0.048 Uiso 1 1 calc R . . . .
C5 C 0.6886(6) 0.0277(5) 0.6179(3) 0.0471(14) Uani 1 1 d . . . . .
H5 H 0.737779 -0.001802 0.656360 0.057 Uiso 1 1 calc R . . . .
C6 C 0.5673(6) 0.0529(5) 0.6481(3) 0.0457(14) Uani 1 1 d . . . . .
H6 H 0.531778 0.040520 0.706357 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4977(5) 0.0976(4) 0.5898(3) 0.0339(10) Uani 1 1 d . . . . .
N8 N 0.3748(4) 0.1376(3) 0.5981(2) 0.0353(9) Uani 1 1 d . . . . .
H8 H 0.318544 0.137962 0.645390 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3564(4) 0.1762(4) 0.5205(3) 0.0293(9) Uani 1 1 d . . . . .
C10 C 0.2390(4) 0.2264(4) 0.4968(3) 0.0314(10) Uani 1 1 d . . . . .
H10A H 0.226817 0.164531 0.480664 0.038 Uiso 1 1 calc R . . . .
H10B H 0.169019 0.267690 0.545373 0.038 Uiso 1 1 calc R . . . .
N11 N 0.4174(3) 0.3981(3) 0.3775(2) 0.0289(8) Uani 1 1 d . . . . .
C12 C 0.4846(4) 0.4584(4) 0.3720(3) 0.0299(9) Uani 1 1 d . . . . .
C13 C 0.6061(5) 0.4322(4) 0.3306(3) 0.0354(10) Uani 1 1 d . . . . .
H13 H 0.658150 0.364442 0.298214 0.042 Uiso 1 1 calc R . . . .
C14 C 0.6493(5) 0.5077(4) 0.3380(4) 0.0401(11) Uani 1 1 d . . . . .
H14 H 0.732544 0.491222 0.311044 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5718(6) 0.6075(5) 0.3846(4) 0.0526(15) Uani 1 1 d . . . . .
H15 H 0.603174 0.659025 0.387039 0.063 Uiso 1 1 calc R . . . .
C16 C 0.4530(7) 0.6341(5) 0.4267(5) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.401900 0.701688 0.459395 0.082 Uiso 1 1 calc R . . . .
C17 C 0.4095(5) 0.5582(4) 0.4197(4) 0.0483(14) Uani 1 1 d . . . . .
N18 N 0.2982(5) 0.5552(4) 0.4532(4) 0.0593(15) Uani 1 1 d . . . . .
H18 H 0.231908 0.607333 0.486122 0.071 Uiso 1 1 calc R . . . .
C19 C 0.3087(5) 0.4588(4) 0.4269(3) 0.0369(11) Uani 1 1 d . . . . .
C20 C 0.2062(5) 0.4240(4) 0.4516(4) 0.0409(12) Uani 1 1 d . . . . .
H20A H 0.171396 0.427244 0.514161 0.049 Uiso 1 1 calc R . . . .
H20B H 0.140400 0.479779 0.425732 0.049 Uiso 1 1 calc R . . . .
N21 N 0.2477(3) 0.3071(3) 0.4240(2) 0.0284(8) Uani 1 1 d . . . . .
C22 C 0.1811(4) 0.3059(5) 0.3649(3) 0.0403(12) Uani 1 1 d . . . . .
H22A H 0.180070 0.230368 0.369482 0.048 Uiso 1 1 calc R . . . .
H22B H 0.095367 0.366535 0.380695 0.048 Uiso 1 1 calc R . . . .
C23 C 0.2439(4) 0.3270(5) 0.2762(3) 0.0318(10) Uani 1 1 d . . . . .
H23 H 0.228528 0.409437 0.271662 0.038 Uiso 1 1 calc R . . . .
O24 O 0.3699(3) 0.2601(3) 0.25751(18) 0.0306(7) Uani 1 1 d . . . . .
C25 C 0.1947(4) 0.3111(5) 0.2109(3) 0.0402(12) Uani 1 1 d . . . . .
H25A H 0.187666 0.237904 0.223045 0.048 Uiso 1 1 calc R . . . .
H25B H 0.112004 0.375054 0.214041 0.048 Uiso 1 1 calc R . . . .
N26 N 0.4740(3) 0.0854(3) 0.1029(2) 0.0289(8) Uani 1 1 d . . . . .
C27 C 0.5282(4) -0.0310(4) 0.1244(3) 0.0266(9) Uani 1 1 d . . . . .
C28 C 0.6417(4) -0.0999(4) 0.1403(3) 0.0315(10) Uani 1 1 d . . . . .
H28 H 0.697474 -0.069575 0.135148 0.038 Uiso 1 1 calc R . . . .
C29 C 0.6699(5) -0.2147(4) 0.1639(3) 0.0352(10) Uani 1 1 d . . . . .
H29 H 0.746942 -0.264025 0.174456 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5865(5) -0.2591(4) 0.1725(3) 0.0356(10) Uani 1 1 d . . . . .
H30 H 0.607887 -0.337369 0.190058 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4742(5) -0.1918(4) 0.1562(3) 0.0328(10) Uani 1 1 d . . . . .
H31 H 0.418166 -0.222022 0.161728 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4475(4) -0.0771(4) 0.1310(3) 0.0273(9) Uani 1 1 d . . . . .
N33 N 0.3463(4) 0.0124(3) 0.1106(2) 0.0307(8) Uani 1 1 d . . . . .
H33 H 0.280671 0.009009 0.108302 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3673(4) 0.1061(4) 0.0950(3) 0.0292(9) Uani 1 1 d . . . . .
C35 C 0.2812(4) 0.2247(4) 0.0722(3) 0.0328(10) Uani 1 1 d . . . . .
H35A H 0.309884 0.241598 0.010909 0.039 Uiso 1 1 calc R . . . .
H35B H 0.198388 0.230281 0.084009 0.039 Uiso 1 1 calc R . . . .
N36 N 0.4702(3) 0.3387(3) 0.0293(2) 0.0239(7) Uani 1 1 d . . . . .
C37 C 0.5597(4) 0.3520(4) -0.0395(3) 0.0246(8) Uani 1 1 d . . . . .
C38 C 0.6861(4) 0.2891(4) -0.0617(3) 0.0299(9) Uani 1 1 d . . . . .
H38 H 0.726528 0.228806 -0.025787 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7508(5) 0.3183(5) -0.1389(3) 0.0373(11) Uani 1 1 d . . . . .
H39 H 0.837604 0.276871 -0.156520 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6903(6) 0.4079(5) -0.1916(3) 0.0448(13) Uani 1 1 d . . . . .
H40 H 0.737549 0.424689 -0.244231 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5654(6) 0.4719(5) -0.1694(3) 0.0410(12) Uani 1 1 d . . . . .
H41 H 0.525481 0.533807 -0.204536 0.049 Uiso 1 1 calc R . . . .
C42 C 0.4998(5) 0.4415(4) -0.0925(3) 0.0309(10) Uani 1 1 d . . . . .
N43 N 0.3760(4) 0.4796(3) -0.0542(2) 0.0302(8) Uani 1 1 d . . . . .
H43 H 0.316236 0.535527 -0.073137 0.036 Uiso 1 1 calc DR . . . .
C44 C 0.3635(4) 0.4154(4) 0.0172(3) 0.0274(9) Uani 1 1 d . . . . .
C45 C 0.2474(4) 0.4224(4) 0.0787(3) 0.0323(10) Uani 1 1 d . . . . .
H45A H 0.213439 0.484460 0.119507 0.039 Uiso 1 1 calc R . . . .
H45B H 0.186164 0.439017 0.048355 0.039 Uiso 1 1 calc R . . . .
N46 N 0.2772(3) 0.3090(3) 0.1241(2) 0.0287(8) Uani 1 1 d . . . . .
O47 O 0.6163(3) 0.2015(3) 0.14903(19) 0.0309(7) Uani 1 1 d . . . . .
C48 C 0.6632(4) 0.1533(4) 0.2094(3) 0.0252(8) Uani 1 1 d . . . . .
O49 O 0.6071(3) 0.1476(3) 0.28639(19) 0.0320(7) Uani 1 1 d . . . . .
C50 C 0.8010(4) 0.0955(5) 0.1882(3) 0.0365(11) Uani 1 1 d . . . . .
H50A H 0.827706 0.139413 0.211976 0.055 Uiso 1 1 calc GR . . . .
H50B H 0.835784 0.092465 0.126324 0.055 Uiso 1 1 calc GR . . . .
H50C H 0.829180 0.016929 0.212641 0.055 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.9087(2) 0.3979(3) 0.1028(2) 0.0440(4) Uani 0.456(2) 1 d . . P A 2
O9 O 0.8478(8) 0.5212(8) 0.0991(7) 0.0532(13) Uani 0.456(2) 1 d . . P A 2
O10 O 1.0163(8) 0.3572(8) 0.0313(7) 0.0532(13) Uani 0.456(2) 1 d . . P A 2
O11 O 0.9429(8) 0.3597(8) 0.1790(7) 0.0532(13) Uani 0.456(2) 1 d . . P A 2
O12 O 0.8459(9) 0.3458(8) 0.0806(8) 0.0532(13) Uani 0.456(2) 1 d . . P A 2
C63 C 0.9606(13) 0.2983(15) -0.0170(9) 0.0742(19) Uani 0.5 1 d D . P B 1
H63A H 1.017576 0.217012 -0.029010 0.111 Uiso 0.5 1 calc GR . P B 1
H63B H 1.005101 0.338562 -0.011069 0.111 Uiso 0.5 1 calc GR . P B 1
H63C H 0.923156 0.333884 -0.063829 0.111 Uiso 0.5 1 calc GR . P B 1
C64 C 0.8691(11) 0.3059(9) 0.0587(7) 0.0742(19) Uani 0.5 1 d D . P B 1
H64A H 0.810477 0.293543 0.039805 0.089 Uiso 0.5 1 calc DR . P B 1
H64B H 0.909985 0.234029 0.090023 0.089 Uiso 0.5 1 calc R . P B 1
O65 O 0.8013(8) 0.3762(9) 0.1163(7) 0.0742(19) Uani 0.5 1 d D . P B 1
C66 C 0.9013(12) 0.3416(12) 0.1416(9) 0.0742(19) Uani 0.5 1 d D . P B 1
H66A H 0.975499 0.287347 0.101298 0.089 Uiso 0.5 1 calc R . P B 1
H66B H 0.893086 0.305562 0.199305 0.089 Uiso 0.5 1 calc R . P B 1
C67 C 0.9019(15) 0.4506(13) 0.1406(12) 0.0742(19) Uani 0.5 1 d D . P B 1
H67A H 0.955702 0.461569 0.086328 0.111 Uiso 0.5 1 calc GR . P B 1
H67B H 0.931904 0.451991 0.187423 0.111 Uiso 0.5 1 calc GR . P B 1
H67C H 0.818574 0.512710 0.147193 0.111 Uiso 0.5 1 calc GR . P B 1
C60 C 0.062(6) 0.863(3) 0.350(4) 0.055(8) Uani 0.139(11) 1 d D U P C -1
H60A H 0.136977 0.820440 0.305209 0.082 Uiso 0.139(11) 1 calc R . P C -1
H60B H 0.069632 0.824224 0.404920 0.082 Uiso 0.139(11) 1 calc R . P C -1
H60C H -0.008044 0.863763 0.337374 0.082 Uiso 0.139(11) 1 calc R . P C -1
C61 C 0.043(4) 0.987(3) 0.352(3) 0.055(8) Uani 0.139(11) 1 d D U P C -1
N62 N 0.010(4) 1.081(3) 0.364(2) 0.055(8) Uani 0.139(11) 1 d D U P C -1
C57 C 0.138(4) 0.801(3) 0.366(2) 0.105(13) Uani 0.315(15) 1 d . . P D -3
H57A H 0.120764 0.743726 0.349014 0.157 Uiso 0.315(15) 1 calc GR . P D -3
H57B H 0.079378 0.834193 0.419800 0.157 Uiso 0.315(15) 1 calc GR . P D -3
H57C H 0.221480 0.762797 0.372342 0.157 Uiso 0.315(15) 1 calc GR . P D -3
C58 C 0.130(3) 0.884(2) 0.305(2) 0.076(9) Uani 0.315(15) 1 d . . P D -3
N59 N 0.132(3) 0.961(3) 0.253(2) 0.111(12) Uani 0.315(15) 1 d . . P D -3
N54 N 0.1425(8) 0.0349(8) 0.0509(6) 0.061(2) Uani 0.630(8) 1 d . . P E 2
C55 C 0.0780(9) 0.0915(10) 0.0066(6) 0.053(2) Uani 0.630(8) 1 d . . P E 2
C56 C 0.0068(8) 0.1606(8) -0.0377(6) 0.050(2) Uani 0.630(8) 1 d . U P E 2
H56A H -0.054716 0.229535 -0.004955 0.075 Uiso 0.630(8) 1 calc GR . P E 2
H56B H -0.034225 0.122489 -0.052128 0.075 Uiso 0.630(8) 1 calc GR . P E 2
H56C H 0.054568 0.182946 -0.090083 0.075 Uiso 0.630(8) 1 calc GR . P E 2
N51 N 0.8748(10) 0.0202(9) 0.8319(8) 0.044(3) Uani 0.417(13) 1 d . . P F 1
C52 C 0.9097(13) 0.0542(13) 0.7658(14) 0.048(5) Uani 0.417(13) 1 d . . P F 1
C53 C 0.9513(18) 0.0993(15) 0.6819(11) 0.049(4) Uani 0.417(13) 1 d . . P F 1
H53A H 0.984007 0.040612 0.639406 0.074 Uiso 0.417(13) 1 calc GR . P F 1
H53B H 1.015598 0.119546 0.681442 0.074 Uiso 0.417(13) 1 calc GR . P F 1
H53C H 0.882388 0.168182 0.668295 0.074 Uiso 0.417(13) 1 calc GR . P F 1
O1 O -0.0506(9) 0.8251(10) 0.6901(8) 0.0863(16) Uani 0.544(2) 1 d . . P A 1
Cl1 Cl 0.0551(2) 0.7901(2) 0.62091(18) 0.0440(4) Uani 0.544(2) 1 d . . P A 1
O2 O 0.0202(9) 0.8759(10) 0.5582(8) 0.0863(16) Uani 0.544(2) 1 d . . P A 1
O3 O 0.0941(9) 0.6835(10) 0.5947(8) 0.0863(16) Uani 0.544(2) 1 d . . P A 1
O4 O 0.1444(9) 0.8000(10) 0.6442(8) 0.0863(16) Uani 0.544(2) 1 d . . P A 1
Cl2 Cl 0.93740(10) 0.66276(10) 0.28328(7) 0.0334(3) Uani 1 1 d . . . . .
O5 O 0.8686(4) 0.7868(3) 0.2782(2) 0.0439(9) Uani 1 1 d . . . . .
O6 O 0.8532(4) 0.6156(4) 0.3257(3) 0.0512(10) Uani 1 1 d . . . . .
O7 O 1.0022(4) 0.6183(4) 0.1997(3) 0.0547(11) Uani 1 1 d . . . . .
O8 O 1.0230(4) 0.6347(4) 0.3312(3) 0.0548(11) 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
N1 Cu1 1.971(3) . ?
N1 C2 1.390(6) . ?
N1 C9 1.325(6) . ?
Cu1 N11 2.168(4) . ?
Cu1 N21 2.147(4) . ?
Cu1 O24 1.902(3) . ?
Cu1 O49 1.956(3) . ?
C2 C3 1.393(7) . ?
C2 C7 1.404(6) . ?
Cu2 O24 1.926(3) . ?
Cu2 N26 2.204(4) . ?
Cu2 N36 1.983(3) . ?
Cu2 N46 2.106(4) . ?
Cu2 O47 1.946(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.405(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(7) . ?
C7 N8 1.379(7) . ?
N8 H8 0.8800 . ?
N8 C9 1.354(6) . ?
C9 C10 1.494(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N21 1.478(6) . ?
N11 C12 1.398(6) . ?
N11 C19 1.305(6) . ?
C12 C13 1.387(7) . ?
C12 C17 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 N18 1.378(8) . ?
N18 H18 0.8800 . ?
N18 C19 1.346(7) . ?
C19 C20 1.510(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 N21 1.473(6) . ?
N21 C22 1.503(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.485(6) . ?
C23 H23 1.0000 . ?
C23 O24 1.389(5) . ?
C23 C25 1.505(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N46 1.486(6) . ?
N26 C27 1.387(6) . ?
N26 C34 1.317(6) . ?
C27 C28 1.395(6) . ?
C27 C32 1.400(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(7) . ?
C32 N33 1.379(6) . ?
N33 H33 0.8800 . ?
N33 C34 1.349(6) . ?
C34 C35 1.497(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N46 1.489(6) . ?
N36 C37 1.393(5) . ?
N36 C44 1.323(6) . ?
C37 C38 1.386(6) . ?
C37 C42 1.407(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(7) . ?
C42 N43 1.380(6) . ?
N43 H43 0.8800 . ?
N43 C44 1.345(6) . ?
C44 C45 1.486(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 N46 1.483(6) . ?
O47 C48 1.258(5) . ?
C48 O49 1.260(5) . ?
C48 C50 1.507(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Cl3 O9 1.430(9) . ?
Cl3 O10 1.441(10) . ?
Cl3 O11 1.406(10) . ?
Cl3 O12 1.436(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.399(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O65 1.241(9) . ?
O65 C66 1.331(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.435(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.537(10) . ?
C61 N62 1.145(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.34(4) . ?
C58 N59 1.22(4) . ?
N54 C55 1.187(13) . ?
C55 C56 1.275(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N51 C52 1.15(2) . ?
C52 C53 1.45(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O1 Cl1 1.404(11) . ?
Cl1 O2 1.407(13) . ?
Cl1 O3 1.346(11) . ?
Cl1 O4 1.393(10) . ?
Cl2 O5 1.446(4) . ?
Cl2 O6 1.433(4) . ?
Cl2 O7 1.427(4) . ?
Cl2 O8 1.437(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
C2 N1 Cu1 139.3(3) . . ?
C9 N1 Cu1 113.7(3) . . ?
C9 N1 C2 106.4(4) . . ?
N1 Cu1 N11 94.37(14) . . ?
N1 Cu1 N21 81.65(14) . . ?
N21 Cu1 N11 81.18(15) . . ?
O24 Cu1 N1 152.14(15) . . ?
O24 Cu1 N11 106.90(15) . . ?
O24 Cu1 N21 84.03(13) . . ?
O24 Cu1 O49 95.79(13) . . ?
O49 Cu1 N1 95.36(14) . . ?
O49 Cu1 N11 106.00(15) . . ?
O49 Cu1 N21 172.48(15) . . ?
N1 C2 C3 130.4(4) . . ?
N1 C2 C7 108.3(4) . . ?
C3 C2 C7 121.3(4) . . ?
O24 Cu2 N26 103.71(14) . . ?
O24 Cu2 N36 144.52(15) . . ?
O24 Cu2 N46 83.60(13) . . ?
O24 Cu2 O47 97.04(13) . . ?
N36 Cu2 N26 105.16(14) . . ?
N36 Cu2 N46 80.62(14) . . ?
N46 Cu2 N26 81.70(15) . . ?
O47 Cu2 N26 100.64(14) . . ?
O47 Cu2 N36 97.45(14) . . ?
O47 Cu2 N46 177.32(15) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.1(5) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.2(5) . . ?
C7 C6 H6 121.4 . . ?
C6 C7 C2 121.2(5) . . ?
N8 C7 C2 105.8(4) . . ?
N8 C7 C6 132.9(5) . . ?
C7 N8 H8 126.2 . . ?
C9 N8 C7 107.7(4) . . ?
C9 N8 H8 126.2 . . ?
N1 C9 N8 111.8(4) . . ?
N1 C9 C10 120.3(4) . . ?
N8 C9 C10 127.9(4) . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N21 C10 C9 107.1(4) . . ?
N21 C10 H10A 110.3 . . ?
N21 C10 H10B 110.3 . . ?
C12 N11 Cu1 142.7(3) . . ?
C19 N11 Cu1 110.9(3) . . ?
C19 N11 C12 105.4(4) . . ?
N11 C12 C17 109.2(4) . . ?
C13 C12 N11 130.7(4) . . ?
C13 C12 C17 120.1(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.5(5) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 121.5 . . ?
C15 C16 C17 117.1(6) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 C12 121.7(5) . . ?
N18 C17 C12 104.7(5) . . ?
N18 C17 C16 133.6(5) . . ?
C17 N18 H18 126.0 . . ?
C19 N18 C17 108.1(4) . . ?
C19 N18 H18 126.0 . . ?
N11 C19 N18 112.7(5) . . ?
N11 C19 C20 123.5(4) . . ?
N18 C19 C20 123.9(4) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N21 C20 C19 112.3(4) . . ?
N21 C20 H20A 109.1 . . ?
N21 C20 H20B 109.1 . . ?
C10 N21 Cu1 106.1(3) . . ?
C10 N21 C22 110.2(4) . . ?
C20 N21 Cu1 111.7(3) . . ?
C20 N21 C10 112.2(4) . . ?
C20 N21 C22 112.6(4) . . ?
C22 N21 Cu1 103.7(3) . . ?
N21 C22 H22A 109.8 . . ?
N21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 N21 109.3(4) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23 107.0 . . ?
C22 C23 C25 113.3(4) . . ?
O24 C23 C22 111.6(4) . . ?
O24 C23 H23 107.0 . . ?
O24 C23 C25 110.6(4) . . ?
C25 C23 H23 107.0 . . ?
Cu1 O24 Cu2 128.10(16) . . ?
C23 O24 Cu1 114.6(3) . . ?
C23 O24 Cu2 114.3(3) . . ?
C23 C25 H25A 109.6 . . ?
C23 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N46 C25 C23 110.4(4) . . ?
N46 C25 H25A 109.6 . . ?
N46 C25 H25B 109.6 . . ?
C27 N26 Cu2 138.8(3) . . ?
C34 N26 Cu2 106.6(3) . . ?
C34 N26 C27 105.1(4) . . ?
N26 C27 C28 130.2(4) . . ?
N26 C27 C32 109.0(4) . . ?
C28 C27 C32 120.7(4) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(5) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 121.7 . . ?
C30 C31 C32 116.5(4) . . ?
C32 C31 H31 121.7 . . ?
C31 C32 C27 122.2(4) . . ?
N33 C32 C27 105.8(4) . . ?
N33 C32 C31 131.9(4) . . ?
C32 N33 H33 126.7 . . ?
C34 N33 C32 106.7(4) . . ?
C34 N33 H33 126.7 . . ?
N26 C34 N33 113.3(4) . . ?
N26 C34 C35 120.7(4) . . ?
N33 C34 C35 126.0(4) . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N46 C35 C34 108.3(3) . . ?
N46 C35 H35A 110.0 . . ?
N46 C35 H35B 110.0 . . ?
C37 N36 Cu2 140.6(3) . . ?
C44 N36 Cu2 113.0(3) . . ?
C44 N36 C37 106.3(4) . . ?
N36 C37 C42 107.7(4) . . ?
C38 C37 N36 130.5(4) . . ?
C38 C37 C42 121.6(4) . . ?
C37 C38 H38 121.6 . . ?
C37 C38 C39 116.8(5) . . ?
C39 C38 H38 121.6 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.3(5) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.3(4) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 121.7 . . ?
C40 C41 C42 116.6(5) . . ?
C42 C41 H41 121.7 . . ?
C41 C42 C37 121.4(5) . . ?
N43 C42 C37 106.2(4) . . ?
N43 C42 C41 132.3(5) . . ?
C42 N43 H43 126.3 . . ?
C44 N43 C42 107.4(4) . . ?
C44 N43 H43 126.3 . . ?
N36 C44 N43 112.4(4) . . ?
N36 C44 C45 120.3(4) . . ?
N43 C44 C45 127.3(4) . . ?
C44 C45 H45A 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
N46 C45 C44 106.9(3) . . ?
N46 C45 H45A 110.3 . . ?
N46 C45 H45B 110.3 . . ?
C25 N46 Cu2 106.8(3) . . ?
C25 N46 C35 109.4(4) . . ?
C35 N46 Cu2 108.0(3) . . ?
C45 N46 Cu2 106.6(3) . . ?
C45 N46 C25 115.4(4) . . ?
C45 N46 C35 110.4(3) . . ?
C48 O47 Cu2 131.7(3) . . ?
O47 C48 O49 126.9(4) . . ?
O47 C48 C50 117.2(4) . . ?
O49 C48 C50 115.9(4) . . ?
C48 O49 Cu1 131.8(3) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 Cl3 O10 109.2(6) . . ?
O9 Cl3 O12 113.0(5) . . ?
O11 Cl3 O9 109.9(6) . . ?
O11 Cl3 O10 109.6(5) . . ?
O11 Cl3 O12 117.3(7) . . ?
O12 Cl3 O10 96.8(6) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C63 C64 H64A 102.9 . . ?
C63 C64 H64B 102.9 . . ?
H64A C64 H64B 105.0 . . ?
O65 C64 C63 137.0(14) . . ?
O65 C64 H64A 102.9 . . ?
O65 C64 H64B 102.9 . . ?
C64 O65 C66 85.6(5) . . ?
O65 C66 H66A 111.9 . . ?
O65 C66 H66B 111.9 . . ?
O65 C66 C67 99.6(11) . . ?
H66A C66 H66B 109.6 . . ?
C67 C66 H66A 111.9 . . ?
C67 C66 H66B 111.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
N62 C61 C60 168(5) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
N59 C58 C57 173(4) . . ?
N54 C55 C56 174.6(12) . . ?
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 . . ?
N51 C52 C53 178.7(18) . . ?
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 . . ?
O1 Cl1 O2 103.4(7) . . ?
O3 Cl1 O1 113.6(7) . . ?
O3 Cl1 O2 112.7(7) . . ?
O3 Cl1 O4 112.1(6) . . ?
O4 Cl1 O1 107.4(7) . . ?
O4 Cl1 O2 107.2(7) . . ?
O6 Cl2 O5 108.3(2) . . ?
O6 Cl2 O8 109.8(3) . . ?
O7 Cl2 O5 109.8(3) . . ?
O7 Cl2 O6 110.5(2) . . ?
O7 Cl2 O8 109.5(3) . . ?
O8 Cl2 O5 108.8(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N43 H43 O12 0.88 1.96 2.812(10) 162.6 2_665
N43 H43 O65 0.88 1.71 2.576(10) 169.4 2_665
C56 H56A O12 0.98 1.93 2.891(14) 165.7 1_455

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
N1 C2 C3 C4 176.6(4) . . . . ?
N1 C2 C7 C6 -178.0(4) . . . . ?
N1 C2 C7 N8 -0.4(5) . . . . ?
N1 C9 C10 N21 -30.2(6) . . . . ?
Cu1 N1 C2 C3 -7.4(7) . . . . ?
Cu1 N1 C2 C7 170.2(3) . . . . ?
Cu1 N1 C9 N8 -173.3(3) . . . . ?
Cu1 N1 C9 C10 7.9(5) . . . . ?
Cu1 N11 C12 C13 10.5(8) . . . . ?
Cu1 N11 C12 C17 -167.7(4) . . . . ?
Cu1 N11 C19 N18 172.6(4) . . . . ?
Cu1 N11 C19 C20 -7.3(6) . . . . ?
Cu1 N21 C22 C23 -34.4(5) . . . . ?
C2 N1 C9 N8 -0.8(5) . . . . ?
C2 N1 C9 C10 -179.6(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C2 C7 N8 C9 -0.1(5) . . . . ?
Cu2 N26 C27 C28 -40.9(7) . . . . ?
Cu2 N26 C27 C32 137.7(4) . . . . ?
Cu2 N26 C34 N33 -152.6(3) . . . . ?
Cu2 N26 C34 C35 26.3(5) . . . . ?
Cu2 N36 C37 C38 8.7(8) . . . . ?
Cu2 N36 C37 C42 -175.8(3) . . . . ?
Cu2 N36 C44 N43 176.6(3) . . . . ?
Cu2 N36 C44 C45 -4.1(5) . . . . ?
Cu2 O47 C48 O49 -18.3(7) . . . . ?
Cu2 O47 C48 C50 161.4(3) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
C3 C2 C7 N8 177.4(4) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C6 C7 C2 0.8(8) . . . . ?
C5 C6 C7 N8 -175.9(5) . . . . ?
C6 C7 N8 C9 177.1(5) . . . . ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C7 N8 C9 N1 0.5(5) . . . . ?
C7 N8 C9 C10 179.2(4) . . . . ?
N8 C9 C10 N21 151.1(4) . . . . ?
C9 N1 C2 C3 -176.9(4) . . . . ?
C9 N1 C2 C7 0.7(5) . . . . ?
C9 C10 N21 Cu1 34.3(4) . . . . ?
C9 C10 N21 C20 -87.9(4) . . . . ?
C9 C10 N21 C22 145.8(4) . . . . ?
C10 N21 C22 C23 -147.5(4) . . . . ?
N11 C12 C13 C14 -178.4(5) . . . . ?
N11 C12 C17 C16 179.0(6) . . . . ?
N11 C12 C17 N18 0.2(6) . . . . ?
N11 C19 C20 N21 8.1(7) . . . . ?
C12 N11 C19 N18 1.0(6) . . . . ?
C12 N11 C19 C20 -178.9(5) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C12 C17 N18 C19 0.4(7) . . . . ?
C13 C12 C17 C16 0.6(9) . . . . ?
C13 C12 C17 N18 -178.3(5) . . . . ?
C13 C14 C15 C16 2.0(10) . . . . ?
C14 C15 C16 C17 -1.7(12) . . . . ?
C15 C16 C17 C12 0.4(11) . . . . ?
C15 C16 C17 N18 178.9(7) . . . . ?
C16 C17 N18 C19 -178.3(8) . . . . ?
C17 C12 C13 C14 -0.3(7) . . . . ?
C17 N18 C19 N11 -0.9(7) . . . . ?
C17 N18 C19 C20 179.0(5) . . . . ?
N18 C19 C20 N21 -171.8(5) . . . . ?
C19 N11 C12 C13 177.5(5) . . . . ?
C19 N11 C12 C17 -0.7(5) . . . . ?
C19 C20 N21 Cu1 -4.3(5) . . . . ?
C19 C20 N21 C10 114.6(5) . . . . ?
C19 C20 N21 C22 -120.4(5) . . . . ?
C20 N21 C22 C23 86.4(5) . . . . ?
N21 C22 C23 O24 46.4(6) . . . . ?
N21 C22 C23 C25 172.0(4) . . . . ?
C22 C23 O24 Cu1 -34.2(5) . . . . ?
C22 C23 O24 Cu2 163.9(3) . . . . ?
C22 C23 C25 N46 -168.1(4) . . . . ?
C23 C25 N46 Cu2 26.9(5) . . . . ?
C23 C25 N46 C35 143.5(4) . . . . ?
C23 C25 N46 C45 -91.3(5) . . . . ?
O24 C23 C25 N46 -41.9(6) . . . . ?
C25 C23 O24 Cu1 -161.3(3) . . . . ?
C25 C23 O24 Cu2 36.8(5) . . . . ?
N26 C27 C28 C29 177.6(4) . . . . ?
N26 C27 C32 C31 -176.7(4) . . . . ?
N26 C27 C32 N33 1.8(5) . . . . ?
N26 C34 C35 N46 -44.4(6) . . . . ?
C27 N26 C34 N33 0.8(5) . . . . ?
C27 N26 C34 C35 179.7(4) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C27 C32 N33 C34 -1.3(5) . . . . ?
C28 C27 C32 C31 2.1(7) . . . . ?
C28 C27 C32 N33 -179.4(4) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 C27 -1.4(7) . . . . ?
C30 C31 C32 N33 -179.5(5) . . . . ?
C31 C32 N33 C34 177.0(5) . . . . ?
C32 C27 C28 C29 -0.9(6) . . . . ?
C32 N33 C34 N26 0.4(5) . . . . ?
C32 N33 C34 C35 -178.5(4) . . . . ?
N33 C34 C35 N46 134.4(5) . . . . ?
C34 N26 C27 C28 179.8(5) . . . . ?
C34 N26 C27 C32 -1.6(5) . . . . ?
C34 C35 N46 Cu2 36.0(4) . . . . ?
C34 C35 N46 C25 -79.9(5) . . . . ?
C34 C35 N46 C45 152.2(4) . . . . ?
N36 C37 C38 C39 174.8(4) . . . . ?
N36 C37 C42 C41 -177.0(4) . . . . ?
N36 C37 C42 N43 0.0(5) . . . . ?
N36 C44 C45 N46 -22.4(6) . . . . ?
C37 N36 C44 N43 -0.8(5) . . . . ?
C37 N36 C44 C45 178.5(4) . . . . ?
C37 C38 C39 C40 0.3(7) . . . . ?
C37 C42 N43 C44 -0.4(5) . . . . ?
C38 C37 C42 C41 -1.0(7) . . . . ?
C38 C37 C42 N43 176.0(4) . . . . ?
C38 C39 C40 C41 0.8(8) . . . . ?
C39 C40 C41 C42 -1.9(7) . . . . ?
C40 C41 C42 C37 2.0(7) . . . . ?
C40 C41 C42 N43 -174.1(5) . . . . ?
C41 C42 N43 C44 176.1(5) . . . . ?
C42 C37 C38 C39 -0.2(6) . . . . ?
C42 N43 C44 N36 0.8(5) . . . . ?
C42 N43 C44 C45 -178.4(4) . . . . ?
N43 C44 C45 N46 156.7(4) . . . . ?
C44 N36 C37 C38 -175.1(4) . . . . ?
C44 N36 C37 C42 0.5(5) . . . . ?
C44 C45 N46 Cu2 35.1(4) . . . . ?
C44 C45 N46 C25 153.5(4) . . . . ?
C44 C45 N46 C35 -82.0(4) . . . . ?
O47 C48 O49 Cu1 -16.1(7) . . . . ?
C50 C48 O49 Cu1 164.2(3) . . . . ?
C63 C64 O65 C66 -74.0(18) . . . . ?
C64 O65 C66 C67 124.0(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a Mitegen holder'
_olex2_submission_original_sample_id DAN102a
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1822646'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;

####original filename tcd598
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 Cu2 N10 O3, 1.5(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C45 H42.50 Cl2 Cu2 N11.50 O11'
_chemical_formula_weight         1118.38
_chemical_absolute_configuration ad
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.4647(8)
_cell_length_b                   21.8424(8)
_cell_length_c                   11.5893(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.2580(10)
_cell_angle_gamma                90
_cell_volume                     4827.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.547
_diffrn_reflns_theta_min         2.651
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker D8 Quest ECO'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed x-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9189
_reflns_number_total             10007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.276(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         10007
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.060
_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)+(0.0606P)²+11.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
'One perchlorate was modelled in two positions with a refined ocupancy of 54:46% with one shared oxygen atom O68. Constraints were used to model this disorder (EADP). Restraints were used in the model of the free solvent MeCN groups (SADI, ISOR).'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.724(15) 0.276(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C60-C61 \\sim C58-C57
 with sigma of 0.01
 N56-C57 \\sim N59-C60
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2A) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O67A) = Uanis(O67) = Uanis(O66A) = Uanis(O66) = Uanis(O69) = Uanis(O69A)
= Uanis(O68)
Uanis(Cl2A) = Uanis(Cl2)
5. Others
 Sof(Cl2A)=Sof(O69A)=Sof(O66)=Sof(O67)=1-FVAR(1)
 Sof(Cl2)=Sof(O66A)=Sof(O67A)=Sof(O69)=FVAR(1)
 Fixed Sof: C60(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) N59(0.5)
6.a Ternary CH refined with riding coordinates:
 C23(H23)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C22(H22A,H22B), C25(H25A,H25B), C37(H37A,
 H37B), C27(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C19(H19),
 C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), N8(H8), N14(H14), N29(H29),
 N39(H39)
6.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C58(H58A,H58B,H58C)
;
_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
C2 C 0.3038(3) 0.2562(3) 0.1731(6) 0.0276(14) Uani 1 1 d . . . . .
C3 C 0.2969(4) 0.1939(3) 0.1803(6) 0.0324(14) Uani 1 1 d . . . . .
H3 H 0.3308 0.1704 0.2390 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2367(4) 0.1675(4) 0.0957(6) 0.0369(16) Uani 1 1 d . . . . .
H4 H 0.2307 0.1253 0.0969 0.044 Uiso 1 1 calc R . . . .
C5 C 0.1854(4) 0.2026(4) 0.0094(6) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.1459 0.1831 -0.0454 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1909(4) 0.2650(4) 0.0021(7) 0.0394(18) Uani 1 1 d . . . . .
H6 H 0.1560 0.2883 -0.0551 0.047 Uiso 1 1 calc R . . . .
C7 C 0.2519(3) 0.2915(3) 0.0853(6) 0.0325(15) Uani 1 1 d . . . . .
C9 C 0.3382(3) 0.3511(3) 0.1950(6) 0.0300(14) Uani 1 1 d . . . . .
C10 C 0.3814(4) 0.4070(3) 0.2460(6) 0.0361(16) Uani 1 1 d . . . . .
H10A H 0.3847 0.4315 0.1786 0.043 Uiso 1 1 calc R . . . .
H10B H 0.3588 0.4315 0.2907 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5094(4) 0.4045(3) 0.2824(6) 0.0315(14) Uani 1 1 d . . . . .
H12A H 0.5475 0.4249 0.3467 0.038 Uiso 1 1 calc R . . . .
H12B H 0.4911 0.4324 0.2129 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5367(3) 0.3478(3) 0.2419(5) 0.0262(13) Uani 1 1 d . . . . .
C15 C 0.6044(4) 0.2870(3) 0.1811(6) 0.0307(14) Uani 1 1 d . . . . .
C16 C 0.6562(4) 0.2600(3) 0.1462(7) 0.0373(16) Uani 1 1 d . . . . .
H16 H 0.6900 0.2830 0.1297 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6541(5) 0.1969(4) 0.1378(11) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.6885 0.1765 0.1180 0.070 Uiso 1 1 calc R . . . .
C18 C 0.6017(6) 0.1632(4) 0.1581(11) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.5992 0.1213 0.1434 0.077 Uiso 1 1 calc R . . . .
C19 C 0.5533(5) 0.1899(3) 0.1995(9) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.5208 0.1665 0.2191 0.057 Uiso 1 1 calc R . . . .
C20 C 0.5552(3) 0.2531(3) 0.2106(6) 0.0279(13) Uani 1 1 d . . . . .
C22 C 0.4692(3) 0.4169(3) 0.4559(6) 0.0261(12) Uani 1 1 d . . . . .
H22A H 0.4276 0.4169 0.4774 0.031 Uiso 1 1 calc R . . . .
H22B H 0.4844 0.4589 0.4556 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5260(3) 0.3805(3) 0.5491(5) 0.0222(12) Uani 1 1 d . . . . .
H23 H 0.5710 0.3900 0.5411 0.027 Uiso 1 1 calc R . . . .
C25 C 0.5304(3) 0.3959(3) 0.6808(6) 0.0241(12) Uani 1 1 d . . . . .
H25A H 0.5496 0.4367 0.7031 0.029 Uiso 1 1 calc R . . . .
H25B H 0.4839 0.3951 0.6847 0.029 Uiso 1 1 calc R . . . .
C28 C 0.6881(3) 0.3038(3) 0.8457(5) 0.0169(11) Uani 1 1 d . . . . .
C30 C 0.7616(3) 0.2317(3) 0.9448(5) 0.0201(11) Uani 1 1 d . . . . .
C31 C 0.8154(3) 0.1957(3) 1.0247(6) 0.0268(13) Uani 1 1 d . . . . .
H31 H 0.8550 0.2129 1.0837 0.032 Uiso 1 1 calc R . . . .
C32 C 0.8067(3) 0.1334(3) 1.0115(6) 0.0301(14) Uani 1 1 d . . . . .
H32 H 0.8406 0.1078 1.0648 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7485(3) 0.1073(3) 0.9207(7) 0.0321(14) Uani 1 1 d . . . . .
H33 H 0.7453 0.0649 0.9138 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6950(3) 0.1430(3) 0.8402(6) 0.0261(12) Uani 1 1 d . . . . .
H34 H 0.6563 0.1255 0.7793 0.031 Uiso 1 1 calc R . . . .
C37 C 0.5560(3) 0.3460(3) 0.8802(6) 0.0258(12) Uani 1 1 d . . . . .
H37A H 0.5395 0.3853 0.8975 0.031 Uiso 1 1 calc R . . . .
H37B H 0.5967 0.3343 0.9513 0.031 Uiso 1 1 calc R . . . .
C38 C 0.4994(3) 0.2989(3) 0.8568(6) 0.0242(12) Uani 1 1 d . . . . .
C40 C 0.4119(3) 0.2474(3) 0.8725(6) 0.0262(13) Uani 1 1 d . . . . .
C41 C 0.3546(4) 0.2255(3) 0.8974(7) 0.0341(15) Uani 1 1 d . . . . .
H41 H 0.3391 0.2441 0.9551 0.041 Uiso 1 1 calc R . . . .
C42 C 0.3220(4) 0.1746(3) 0.8312(7) 0.0343(15) Uani 1 1 d . . . . .
H42 H 0.2823 0.1593 0.8424 0.041 Uiso 1 1 calc R . . . .
C43 C 0.3466(3) 0.1449(3) 0.7473(6) 0.0278(13) Uani 1 1 d . . . . .
H43 H 0.3239 0.1100 0.7062 0.033 Uiso 1 1 calc R . . . .
C44 C 0.4046(3) 0.1671(3) 0.7249(5) 0.0227(11) Uani 1 1 d . . . . .
H44 H 0.4211 0.1475 0.6696 0.027 Uiso 1 1 calc R . . . .
C45 C 0.4368(3) 0.2191(3) 0.7876(5) 0.0218(12) Uani 1 1 d . . . . .
C49 C 0.4958(3) 0.1716(3) 0.4889(6) 0.0228(12) Uani 1 1 d . . . . .
C50 C 0.4883(4) 0.1034(3) 0.4708(7) 0.0331(15) Uani 1 1 d . . . . .
C51 C 0.5120(4) 0.0640(3) 0.5756(7) 0.0380(16) Uani 1 1 d . . . . .
H51 H 0.5332 0.0805 0.6544 0.046 Uiso 1 1 calc R . . . .
C52 C 0.5038(5) 0.0005(3) 0.5609(8) 0.0455(18) Uani 1 1 d . . . . .
H52 H 0.5190 -0.0250 0.6297 0.055 Uiso 1 1 calc R . . . .
C53 C 0.4727(4) -0.0241(4) 0.4426(9) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.4685 -0.0664 0.4320 0.060 Uiso 1 1 calc R . . . .
C54 C 0.4478(4) 0.0148(3) 0.3400(7) 0.0360(16) Uani 1 1 d . . . . .
H54 H 0.4275 -0.0017 0.2609 0.043 Uiso 1 1 calc R . . . .
C55 C 0.4534(4) 0.0782(3) 0.3559(7) 0.0335(14) Uani 1 1 d . . . . .
H55 H 0.4332 0.1037 0.2880 0.040 Uiso 1 1 calc R . . . .
Cu1 Cu 0.45216(4) 0.29287(3) 0.36883(6) 0.02192(17) Uani 1 1 d . . . . .
Cu2 Cu 0.55795(4) 0.26720(3) 0.67461(5) 0.01991(16) Uani 1 1 d . . . . .
N1 N 0.3571(3) 0.2964(2) 0.2405(5) 0.0252(11) Uani 1 1 d . . . . .
N8 N 0.2755(3) 0.3509(3) 0.1015(5) 0.0371(14) Uani 1 1 d . . . . .
H8 H 0.2542 0.3822 0.0596 0.045 Uiso 1 1 calc R . . . .
N11 N 0.4527(3) 0.3892(2) 0.3306(5) 0.0274(11) Uani 1 1 d . . . . .
N14 N 0.5894(3) 0.3471(3) 0.2005(5) 0.0319(12) Uani 1 1 d . . . . .
H14 H 0.6107 0.3788 0.1879 0.038 Uiso 1 1 calc R . . . .
N21 N 0.5133(3) 0.2919(2) 0.2497(5) 0.0251(11) Uani 1 1 d . . . . .
N26 N 0.5756(2) 0.3509(2) 0.7683(4) 0.0200(10) Uani 1 1 d . . . . .
C27 C 0.6516(3) 0.3646(3) 0.8061(5) 0.0197(11) Uani 1 1 d . . . . .
H27A H 0.6663 0.3936 0.8740 0.024 Uiso 1 1 calc R . . . .
H27B H 0.6621 0.3815 0.7373 0.024 Uiso 1 1 calc R . . . .
N29 N 0.7506(3) 0.2945(2) 0.9356(5) 0.0201(10) Uani 1 1 d . . . . .
H29 H 0.7786 0.3222 0.9792 0.024 Uiso 1 1 calc R . . . .
C35 C 0.7023(3) 0.2062(3) 0.8554(5) 0.0178(11) Uani 1 1 d . . . . .
N36 N 0.6563(2) 0.2532(2) 0.7952(4) 0.0179(9) Uani 1 1 d . . . . .
N39 N 0.4539(3) 0.2972(3) 0.9160(5) 0.0297(11) Uani 1 1 d . . . . .
H39 H 0.4517 0.3227 0.9711 0.036 Uiso 1 1 calc R . . . .
N46 N 0.4922(3) 0.2537(2) 0.7800(5) 0.0231(10) Uani 1 1 d . . . . .
O24 O 0.5123(2) 0.31694(18) 0.5292(4) 0.0234(9) Uani 1 1 d . . . . .
O47 O 0.4549(2) 0.20439(18) 0.4056(4) 0.0269(9) Uani 1 1 d . . . . .
O48 O 0.5418(2) 0.18918(19) 0.5893(4) 0.0303(10) Uani 1 1 d . . . . .
C60 C 0.6771(12) 0.0215(10) 0.5230(19) 0.071(5) Uani 0.5 1 d D U P . .
C61 C 0.6971(13) -0.0162(12) 0.637(2) 0.092(7) Uani 0.5 1 d D U P . .
H61A H 0.6769 -0.0562 0.6163 0.138 Uiso 0.5 1 calc GR . P . .
H61B H 0.6802 0.0029 0.6951 0.138 Uiso 0.5 1 calc GR . P . .
H61C H 0.7473 -0.0196 0.6722 0.138 Uiso 0.5 1 calc GR . P . .
N59 N 0.6760(11) 0.0518(7) 0.4413(19) 0.078(5) Uani 0.5 1 d D U P . .
C57 C 0.3083(3) 0.0336(3) 0.4601(6) 0.0272(13) Uani 1 1 d D . . . .
C58 C 0.2969(5) -0.0323(3) 0.4465(8) 0.0449(19) Uani 1 1 d D . . . .
H58A H 0.3136 -0.0474 0.3843 0.067 Uiso 1 1 calc GR . . . .
H58B H 0.2477 -0.0409 0.4223 0.067 Uiso 1 1 calc GR . . . .
H58C H 0.3219 -0.0521 0.5240 0.067 Uiso 1 1 calc GR . . . .
N56 N 0.3161(3) 0.0852(3) 0.4704(5) 0.0307(12) Uani 1 1 d D . . . .
Cl2 Cl 0.6740(6) 0.5233(8) 0.6091(13) 0.0222(13) Uani 0.462(8) 1 d . U P A 1
Cl2A Cl 0.6567(5) 0.5222(6) 0.5896(11) 0.0222(13) Uani 0.538(8) 1 d . U P A 2
O66A O 0.5964(7) 0.5232(5) 0.6264(11) 0.0332(7) Uani 0.462(8) 1 d . . P A 2
O67A O 0.6407(8) 0.4971(6) 0.4852(13) 0.0332(7) Uani 0.462(8) 1 d . . P A 2
O68 O 0.6879(3) 0.5848(2) 0.6037(4) 0.0332(7) Uani 1 1 d . . . . .
O69A O 0.7099(6) 0.4779(4) 0.6592(9) 0.0332(7) Uani 0.538(8) 1 d . . P A 2
Cl1 Cl 0.36943(12) 0.43304(8) 0.89264(19) 0.0485(5) Uani 1 1 d . . . . .
O62 O 0.3423(4) 0.4845(3) 0.9334(9) 0.080(2) Uani 1 1 d . . . . .
O63 O 0.3225(4) 0.3834(3) 0.8563(9) 0.082(2) Uani 1 1 d . . . . .
O64 O 0.3977(4) 0.4478(3) 0.8029(6) 0.0561(15) Uani 1 1 d . . . . .
O65 O 0.4291(5) 0.4130(4) 0.9984(6) 0.095(3) Uani 1 1 d . . . . .
O69 O 0.7403(7) 0.4932(5) 0.6687(10) 0.0332(7) Uani 0.462(8) 1 d . . P A 1
O66 O 0.6256(6) 0.5191(4) 0.6765(10) 0.0332(7) Uani 0.538(8) 1 d . . P A 1
O67 O 0.6308(7) 0.5090(5) 0.4635(11) 0.0332(7) Uani 0.538(8) 1 d . . P A 1


_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
C2 C3 1.376(10) . ?
C2 C7 1.404(10) . ?
C2 N1 1.397(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(9) . ?
C7 N8 1.373(9) . ?
C9 C10 1.496(9) . ?
C9 N1 1.307(9) . ?
C9 N8 1.346(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N11 1.485(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.502(9) . ?
C12 N11 1.497(8) . ?
C13 N14 1.329(9) . ?
C13 N21 1.328(8) . ?
C15 C16 1.395(10) . ?
C15 C20 1.388(9) . ?
C15 N14 1.385(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(10) . ?
C20 N21 1.394(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.497(9) . ?
C22 N11 1.495(8) . ?
C23 H23 0.9800 . ?
C23 C25 1.533(8) . ?
C23 O24 1.419(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N26 1.472(7) . ?
C28 C27 1.510(8) . ?
C28 N29 1.341(8) . ?
C28 N36 1.309(7) . ?
C30 C31 1.396(9) . ?
C30 N29 1.389(8) . ?
C30 C35 1.394(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.499(8) . ?
C37 N26 1.492(7) . ?
C38 N39 1.342(8) . ?
C38 N46 1.301(8) . ?
C40 C41 1.390(10) . ?
C40 C45 1.406(8) . ?
C40 N39 1.365(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(8) . ?
C45 N46 1.392(8) . ?
C49 C50 1.504(8) . ?
C49 O47 1.249(8) . ?
C49 O48 1.262(8) . ?
C50 C51 1.423(10) . ?
C50 C55 1.378(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.399(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.399(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.396(9) . ?
C55 H55 0.9300 . ?
Cu1 N1 1.976(5) . ?
Cu1 N11 2.151(5) . ?
Cu1 N21 2.173(6) . ?
Cu1 O24 1.894(4) . ?
Cu1 O47 1.975(4) . ?
Cu2 N26 2.089(5) . ?
Cu2 N36 2.014(5) . ?
Cu2 N46 2.141(5) . ?
Cu2 O24 1.937(4) . ?
Cu2 O48 1.937(4) . ?
N8 H8 0.8600 . ?
N14 H14 0.8600 . ?
N26 C27 1.487(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N29 H29 0.8600 . ?
C35 N36 1.398(7) . ?
N39 H39 0.8600 . ?
C60 C61 1.479(16) . ?
C60 N59 1.148(15) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C57 C58 1.459(9) . ?
C57 N56 1.138(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
Cl2 O68 1.379(17) . ?
Cl2 O69 1.439(16) . ?
Cl2 O66 1.470(19) . ?
Cl2 O67 1.626(18) . ?
Cl2A O66A 1.443(17) . ?
Cl2A O67A 1.26(2) . ?
Cl2A O68 1.493(14) . ?
Cl2A O69A 1.461(14) . ?
Cl1 O62 1.408(7) . ?
Cl1 O63 1.409(7) . ?
Cl1 O64 1.398(7) . ?
Cl1 O65 1.449(8) . ?

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
C3 C2 C7 121.4(6) . . ?
C3 C2 N1 131.6(7) . . ?
N1 C2 C7 107.0(6) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.8(7) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(6) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116.2(7) . . ?
C7 C6 H6 121.9 . . ?
C6 C7 C2 121.6(7) . . ?
N8 C7 C2 106.4(6) . . ?
N8 C7 C6 132.0(7) . . ?
N1 C9 C10 122.8(6) . . ?
N1 C9 N8 112.2(6) . . ?
N8 C9 C10 125.0(6) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N11 C10 C9 110.2(5) . . ?
N11 C10 H10A 109.6 . . ?
N11 C10 H10B 109.6 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N11 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
N11 C12 C13 111.1(5) . . ?
N14 C13 C12 124.4(5) . . ?
N21 C13 C12 123.5(6) . . ?
N21 C13 N14 112.0(6) . . ?
C20 C15 C16 122.8(6) . . ?
N14 C15 C16 133.2(6) . . ?
N14 C15 C20 104.0(6) . . ?
C15 C16 H16 122.1 . . ?
C17 C16 C15 115.8(6) . . ?
C17 C16 H16 122.1 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(8) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(8) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.1(7) . . ?
C20 C19 H19 121.5 . . ?
C15 C20 N21 110.0(6) . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 N21 129.5(6) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
N11 C22 H22A 109.8 . . ?
N11 C22 H22B 109.8 . . ?
N11 C22 C23 109.2(5) . . ?
C22 C23 H23 109.2 . . ?
C22 C23 C25 110.6(5) . . ?
C25 C23 H23 109.2 . . ?
O24 C23 C22 110.3(5) . . ?
O24 C23 H23 109.2 . . ?
O24 C23 C25 108.3(5) . . ?
C23 C25 H25A 109.8 . . ?
C23 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N26 C25 C23 109.6(5) . . ?
N26 C25 H25A 109.8 . . ?
N26 C25 H25B 109.8 . . ?
N29 C28 C27 126.6(5) . . ?
N36 C28 C27 119.7(5) . . ?
N36 C28 N29 113.5(5) . . ?
N29 C30 C31 132.4(5) . . ?
N29 C30 C35 105.4(5) . . ?
C35 C30 C31 122.2(5) . . ?
C30 C31 H31 121.8 . . ?
C32 C31 C30 116.4(6) . . ?
C32 C31 H31 121.8 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(6) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(6) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 121.7 . . ?
C33 C34 C35 116.6(6) . . ?
C35 C34 H34 121.7 . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
N26 C37 H37A 109.9 . . ?
N26 C37 H37B 109.9 . . ?
N26 C37 C38 109.0(5) . . ?
N39 C38 C37 124.1(5) . . ?
N46 C38 C37 122.2(5) . . ?
N46 C38 N39 113.6(5) . . ?
C41 C40 C45 122.8(6) . . ?
N39 C40 C41 131.6(6) . . ?
N39 C40 C45 105.6(5) . . ?
C40 C41 H41 122.1 . . ?
C42 C41 C40 115.8(6) . . ?
C42 C41 H41 122.1 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.3(6) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 121.1 . . ?
C45 C44 C43 117.7(6) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C40 120.4(6) . . ?
C44 C45 N46 131.2(5) . . ?
N46 C45 C40 108.4(5) . . ?
O47 C49 C50 117.0(5) . . ?
O47 C49 O48 127.2(6) . . ?
O48 C49 C50 115.7(6) . . ?
C51 C50 C49 119.7(6) . . ?
C55 C50 C49 121.5(6) . . ?
C55 C50 C51 118.6(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(7) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(8) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(7) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.9(7) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
N1 Cu1 N11 83.4(2) . . ?
N1 Cu1 N21 99.1(2) . . ?
N11 Cu1 N21 80.3(2) . . ?
O24 Cu1 N1 147.2(2) . . ?
O24 Cu1 N11 83.13(19) . . ?
O24 Cu1 N21 107.9(2) . . ?
O24 Cu1 O47 95.89(17) . . ?
O47 Cu1 N1 98.2(2) . . ?
O47 Cu1 N11 178.2(2) . . ?
O47 Cu1 N21 98.60(19) . . ?
N26 Cu2 N46 81.35(19) . . ?
N36 Cu2 N26 80.30(19) . . ?
N36 Cu2 N46 105.06(19) . . ?
O24 Cu2 N26 84.24(18) . . ?
O24 Cu2 N36 137.22(19) . . ?
O24 Cu2 N46 111.7(2) . . ?
O24 Cu2 O48 96.32(18) . . ?
O48 Cu2 N26 179.4(2) . . ?
O48 Cu2 N36 99.40(19) . . ?
O48 Cu2 N46 98.2(2) . . ?
C2 N1 Cu1 138.9(5) . . ?
C9 N1 C2 107.0(6) . . ?
C9 N1 Cu1 113.9(4) . . ?
C7 N8 H8 126.3 . . ?
C9 N8 C7 107.4(6) . . ?
C9 N8 H8 126.3 . . ?
C10 N11 C12 113.9(5) . . ?
C10 N11 C22 110.9(5) . . ?
C10 N11 Cu1 108.3(4) . . ?
C12 N11 Cu1 111.0(4) . . ?
C22 N11 C12 109.9(5) . . ?
C22 N11 Cu1 102.3(4) . . ?
C13 N14 C15 109.1(5) . . ?
C13 N14 H14 125.5 . . ?
C15 N14 H14 125.5 . . ?
C13 N21 C20 104.9(5) . . ?
C13 N21 Cu1 109.9(4) . . ?
C20 N21 Cu1 140.9(4) . . ?
C25 N26 C37 110.3(4) . . ?
C25 N26 Cu2 106.2(3) . . ?
C25 N26 C27 113.4(5) . . ?
C37 N26 Cu2 109.8(3) . . ?
C27 N26 C37 109.9(4) . . ?
C27 N26 Cu2 107.1(3) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
N26 C27 C28 105.1(4) . . ?
N26 C27 H27A 110.7 . . ?
N26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 N29 C30 106.9(5) . . ?
C28 N29 H29 126.5 . . ?
C30 N29 H29 126.5 . . ?
C30 C35 N36 109.0(5) . . ?
C34 C35 C30 121.0(5) . . ?
C34 C35 N36 130.0(5) . . ?
C28 N36 Cu2 113.1(4) . . ?
C28 N36 C35 105.1(5) . . ?
C35 N36 Cu2 141.4(4) . . ?
C38 N39 C40 107.1(5) . . ?
C38 N39 H39 126.4 . . ?
C40 N39 H39 126.4 . . ?
C38 N46 C45 105.3(5) . . ?
C38 N46 Cu2 110.2(4) . . ?
C45 N46 Cu2 143.7(4) . . ?
C23 O24 Cu1 116.8(3) . . ?
C23 O24 Cu2 113.7(3) . . ?
Cu1 O24 Cu2 129.4(2) . . ?
C49 O47 Cu1 133.3(4) . . ?
C49 O48 Cu2 132.1(4) . . ?
N59 C60 C61 166(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N56 C57 C58 178.9(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O68 Cl2 O69 107.1(9) . . ?
O68 Cl2 O66 105.9(11) . . ?
O68 Cl2 O67 100.5(10) . . ?
O69 Cl2 O66 114.6(12) . . ?
O69 Cl2 O67 118.3(12) . . ?
O66 Cl2 O67 108.8(9) . . ?
O66A Cl2A O68 109.3(10) . . ?
O66A Cl2A O69A 113.2(11) . . ?
O67A Cl2A O66A 109.9(11) . . ?
O67A Cl2A O68 117.1(12) . . ?
O67A Cl2A O69A 97.1(11) . . ?
O69A Cl2A O68 110.0(7) . . ?
O62 Cl1 O63 113.9(5) . . ?
O62 Cl1 O65 105.7(5) . . ?
O63 Cl1 O65 107.2(6) . . ?
O64 Cl1 O62 112.6(4) . . ?
O64 Cl1 O63 112.1(5) . . ?
O64 Cl1 O65 104.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A O65 0.97 2.59 3.353(12) 135 1_554
C10 H10B O62 0.97 2.57 3.498(11) 159 2_564
C12 H12A O67A 0.97 2.55 3.501(16) 168 .
C12 H12A O67 0.97 2.54 3.466(14) 160 .
C12 H12B O65 0.97 2.38 3.106(9) 131 1_554
C25 H25A O66A 0.97 2.43 3.253(12) 143 .
C25 H25A O66 0.97 2.47 3.333(11) 148 .
N8 H8 N59 0.86 2.22 3.062(19) 166 4_454
N14 H14 Cl2 0.86 2.82 3.670(17) 171 2_564
N14 H14 Cl2A 0.86 2.76 3.604(15) 166 2_564
N14 H14 O66A 0.86 2.24 2.978(12) 144 2_564
N14 H14 O68 0.86 2.28 3.030(7) 146 2_564
N14 H14 O66 0.86 2.26 3.053(10) 153 2_564
C27 H27A O68 0.97 2.58 3.437(7) 148 2_565
C27 H27A O67 0.97 2.58 3.420(12) 145 2_565
N29 H29 N56 0.86 2.18 2.909(7) 143 4
N39 H39 O65 0.86 2.08 2.815(9) 143 .

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
C2 C3 C4 C5 -1.1(10) . . . . ?
C2 C7 N8 C9 -0.5(8) . . . . ?
C3 C2 C7 C6 0.3(10) . . . . ?
C3 C2 C7 N8 -178.8(6) . . . . ?
C3 C2 N1 C9 178.9(7) . . . . ?
C3 C2 N1 Cu1 5.8(11) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C2 -1.2(10) . . . . ?
C5 C6 C7 N8 177.7(7) . . . . ?
C6 C7 N8 C9 -179.5(8) . . . . ?
C7 C2 C3 C4 0.9(9) . . . . ?
C7 C2 N1 C9 -0.5(7) . . . . ?
C7 C2 N1 Cu1 -173.6(5) . . . . ?
C9 C10 N11 C12 111.9(6) . . . . ?
C9 C10 N11 C22 -123.5(6) . . . . ?
C9 C10 N11 Cu1 -12.1(7) . . . . ?
C10 C9 N1 C2 178.2(6) . . . . ?
C10 C9 N1 Cu1 -6.8(8) . . . . ?
C10 C9 N8 C7 -177.7(7) . . . . ?
C12 C13 N14 C15 175.2(6) . . . . ?
C12 C13 N21 C20 -176.2(6) . . . . ?
C12 C13 N21 Cu1 -14.3(7) . . . . ?
C13 C12 N11 C10 -107.2(6) . . . . ?
C13 C12 N11 C22 127.7(5) . . . . ?
C13 C12 N11 Cu1 15.4(6) . . . . ?
C15 C16 C17 C18 2.5(15) . . . . ?
C15 C20 N21 C13 0.8(7) . . . . ?
C15 C20 N21 Cu1 -151.6(6) . . . . ?
C16 C15 C20 C19 -3.7(11) . . . . ?
C16 C15 C20 N21 176.1(6) . . . . ?
C16 C15 N14 C13 -175.5(8) . . . . ?
C16 C17 C18 C19 -6.5(18) . . . . ?
C17 C18 C19 C20 5.2(16) . . . . ?
C18 C19 C20 C15 -0.2(13) . . . . ?
C18 C19 C20 N21 -179.9(8) . . . . ?
C19 C20 N21 C13 -179.5(8) . . . . ?
C19 C20 N21 Cu1 28.1(12) . . . . ?
C20 C15 C16 C17 2.5(12) . . . . ?
C20 C15 N14 C13 1.7(8) . . . . ?
C22 C23 C25 N26 168.1(5) . . . . ?
C22 C23 O24 Cu1 22.1(6) . . . . ?
C22 C23 O24 Cu2 -156.9(4) . . . . ?
C23 C22 N11 C10 158.1(5) . . . . ?
C23 C22 N11 C12 -75.1(6) . . . . ?
C23 C22 N11 Cu1 42.8(5) . . . . ?
C23 C25 N26 C37 -154.2(5) . . . . ?
C23 C25 N26 Cu2 -35.2(5) . . . . ?
C23 C25 N26 C27 82.1(6) . . . . ?
C25 C23 O24 Cu1 143.2(4) . . . . ?
C25 C23 O24 Cu2 -35.7(6) . . . . ?
C25 N26 C27 C28 -156.1(4) . . . . ?
C30 C31 C32 C33 2.1(10) . . . . ?
C30 C35 N36 C28 1.2(6) . . . . ?
C30 C35 N36 Cu2 -170.5(5) . . . . ?
C31 C30 N29 C28 -176.8(6) . . . . ?
C31 C30 C35 C34 -1.4(9) . . . . ?
C31 C30 C35 N36 176.6(5) . . . . ?
C31 C32 C33 C34 -1.6(11) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C33 C34 C35 C30 1.9(9) . . . . ?
C33 C34 C35 N36 -175.6(6) . . . . ?
C34 C35 N36 C28 178.9(6) . . . . ?
C34 C35 N36 Cu2 7.2(10) . . . . ?
C37 C38 N39 C40 -178.5(6) . . . . ?
C37 C38 N46 C45 177.6(5) . . . . ?
C37 C38 N46 Cu2 -10.2(7) . . . . ?
C37 N26 C27 C28 80.0(5) . . . . ?
C38 C37 N26 C25 88.1(6) . . . . ?
C38 C37 N26 Cu2 -28.6(6) . . . . ?
C38 C37 N26 C27 -146.2(5) . . . . ?
C40 C41 C42 C43 2.4(11) . . . . ?
C40 C45 N46 C38 0.6(7) . . . . ?
C40 C45 N46 Cu2 -167.0(6) . . . . ?
C41 C40 C45 C44 -0.4(10) . . . . ?
C41 C40 C45 N46 177.2(6) . . . . ?
C41 C40 N39 C38 -176.8(7) . . . . ?
C41 C42 C43 C44 -1.8(10) . . . . ?
C42 C43 C44 C45 -0.1(9) . . . . ?
C43 C44 C45 C40 1.2(9) . . . . ?
C43 C44 C45 N46 -175.9(6) . . . . ?
C44 C45 N46 C38 177.9(6) . . . . ?
C44 C45 N46 Cu2 10.3(12) . . . . ?
C45 C40 C41 C42 -1.4(10) . . . . ?
C45 C40 N39 C38 1.8(7) . . . . ?
C49 C50 C51 C52 178.2(7) . . . . ?
C49 C50 C55 C54 178.9(7) . . . . ?
C50 C49 O47 Cu1 -167.9(5) . . . . ?
C50 C49 O48 Cu2 -163.5(5) . . . . ?
C50 C51 C52 C53 0.6(12) . . . . ?
C51 C50 C55 C54 -6.8(11) . . . . ?
C51 C52 C53 C54 -2.2(12) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C53 C54 C55 C50 5.3(11) . . . . ?
C55 C50 C51 C52 3.9(11) . . . . ?
Cu2 N26 C27 C28 -39.2(5) . . . . ?
N1 C2 C3 C4 -178.4(6) . . . . ?
N1 C2 C7 C6 179.7(6) . . . . ?
N1 C2 C7 N8 0.6(7) . . . . ?
N1 C9 C10 N11 13.4(10) . . . . ?
N1 C9 N8 C7 0.1(8) . . . . ?
N1 Cu1 O24 C23 -64.0(6) . . . . ?
N1 Cu1 O24 Cu2 114.8(4) . . . . ?
N8 C9 C10 N11 -169.0(6) . . . . ?
N8 C9 N1 C2 0.3(8) . . . . ?
N8 C9 N1 Cu1 175.3(4) . . . . ?
N11 C12 C13 N14 -176.7(6) . . . . ?
N11 C12 C13 N21 -0.6(8) . . . . ?
N11 C22 C23 C25 -164.4(5) . . . . ?
N11 C22 C23 O24 -44.7(6) . . . . ?
N11 Cu1 O24 C23 2.3(4) . . . . ?
N11 Cu1 O24 Cu2 -178.9(3) . . . . ?
N14 C13 N21 C20 0.4(7) . . . . ?
N14 C13 N21 Cu1 162.3(4) . . . . ?
N14 C15 C16 C17 179.3(8) . . . . ?
N14 C15 C20 C19 178.7(7) . . . . ?
N14 C15 C20 N21 -1.5(8) . . . . ?
N21 C13 N14 C15 -1.4(8) . . . . ?
N21 Cu1 O24 C23 79.8(4) . . . . ?
N21 Cu1 O24 Cu2 -101.4(3) . . . . ?
N26 C37 C38 N39 -156.4(6) . . . . ?
N26 C37 C38 N46 26.9(8) . . . . ?
C27 C28 N29 C30 176.6(5) . . . . ?
C27 C28 N36 Cu2 -3.1(6) . . . . ?
C27 C28 N36 C35 -177.5(5) . . . . ?
N29 C28 C27 N26 -146.3(5) . . . . ?
N29 C28 N36 Cu2 173.3(4) . . . . ?
N29 C28 N36 C35 -1.1(6) . . . . ?
N29 C30 C31 C32 176.1(6) . . . . ?
N29 C30 C35 C34 -178.9(5) . . . . ?
N29 C30 C35 N36 -0.9(6) . . . . ?
C35 C30 C31 C32 -0.6(9) . . . . ?
C35 C30 N29 C28 0.3(6) . . . . ?
N36 C28 C27 N26 29.5(6) . . . . ?
N36 C28 N29 C30 0.5(6) . . . . ?
N39 C38 N46 C45 0.6(7) . . . . ?
N39 C38 N46 Cu2 172.8(4) . . . . ?
N39 C40 C41 C42 177.0(7) . . . . ?
N39 C40 C45 C44 -179.2(5) . . . . ?
N39 C40 C45 N46 -1.5(7) . . . . ?
N46 C38 N39 C40 -1.6(8) . . . . ?
O24 C23 C25 N26 47.1(6) . . . . ?
O47 C49 C50 C51 -156.1(6) . . . . ?
O47 C49 C50 C55 18.1(10) . . . . ?
O47 C49 O48 Cu2 14.1(10) . . . . ?
O47 Cu1 O24 C23 -179.2(4) . . . . ?
O47 Cu1 O24 Cu2 -0.4(3) . . . . ?
O48 C49 C50 C51 21.8(9) . . . . ?
O48 C49 C50 C55 -164.0(6) . . . . ?
O48 C49 O47 Cu1 14.4(10) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a Mitegen holder'
_olex2_submission_original_sample_id DAN102b
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.724(15)
2 0.276(15)
